diff --git a/Data/Pains/test_data/run_tests.py b/Data/Pains/test_data/run_tests.py
new file mode 100644
index 000000000..0d5c8fb8b
--- /dev/null
+++ b/Data/Pains/test_data/run_tests.py
@@ -0,0 +1,35 @@
+#
+# Copyright (C) 2015 Greg Landrum
+#   This file is part of the RDKit.
+#   The contents are covered by the terms of the BSD license
+#   which is included in the file license.txt, found at the root
+#   of the RDKit source tree.
+#
+from __future__ import print_function
+
+import unittest,os,csv
+from rdkit import Chem,RDConfig
+
+class TestCase(unittest.TestCase):
+  def setUp(self):
+    self.basePath=os.path.join(RDConfig.RDDataDir,'Pains')
+    self.painsFile = os.path.join(self.basePath,'wehi_pains.csv')
+    self.painsDefs = [x for x in csv.reader(open(self.painsFile,'r'))]
+    self.matchers = [Chem.MolFromSmarts(x[0],mergeHs=True) for x in self.painsDefs]
+
+  def test1(self):
+    " molecules that we know should match "
+    testData = [x.strip().split() for x in open(os.path.join(self.basePath,'test_data','test_set3.txt'),'r') if x[0] != '#']
+    for line in testData:
+      self.assertEqual(len(line),5)
+      id_ = int(line[0])
+      m = Chem.MolFromSmiles(line[2])
+      self.assertTrue(m is not None)
+      self.assertTrue(m.HasSubstructMatch(self.matchers[id_]))
+      self.assertTrue(Chem.AddHs(m).HasSubstructMatch(self.matchers[id_]))      
+
+if __name__ == '__main__':
+  unittest.main()
+
+            
+
diff --git a/Data/Pains/test_data/test_set3.txt b/Data/Pains/test_data/test_set3.txt
new file mode 100644
index 000000000..bc6ba043b
--- /dev/null
+++ b/Data/Pains/test_data/test_set3.txt
@@ -0,0 +1,477 @@
+#
+# Copyright (C) 2015 Greg Landrum
+#   This file is part of the RDKit.
+#   The contents are covered by the terms of the BSD license
+#   which is included in the file license.txt, found at the root
+#   of the RDKit source tree.
+#
+# Test data for the SMARTS-based PAINS filters.
+# Example molecules are from either:
+#     ChEMBL: chembl_20
+#     wehi: the test data from this workflow : http://www.myexperiment.org/workflows/1841.html
+#     ZINC: a version of the full ZINC set pulled on 4 August, 2015
+#     pubchem: a Pubchem web-services query run on 5 August, 2015
+#       The query pattern was: http://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/fastsubstructure/smarts/%s/property/CanonicalSmiles/json
+# Only patterns for which matching molecules were found are included
+0	c:1:c:c(:c:c:c:1-[#6;X4]-c:2:c:c:c(:c:c:2)-[#7&H2,$([#7;!H0]-[#6;X4]),$([#7](-[#6X4])-[#6X4])])-[#7&H2,$([#7;!H0]-[#6;X4]),$([#7](-[#6X4])-[#6X4])]	CC1(C)[C@@H]2CC[C@@]1(C)[C@H](Nc1ccc(Cc3ccc(N[C@@H]4C[C@H]5CC[C@]4(C)C5(C)C)cc3)cc1)C2	CHEMBL3236440	ChEMBL
+1	c:1(:c(:c(:c(:c(:c:1-[#1])-[#1])-[#7](-[#1])-[#1])-[#1])-[#1])-[#6]=[#7]-[#7]-[#1]	C/C(=N\NC(=O)CO/N=C(\C)c1cccs1)c1ccc(N)cc1	CHEMBL3213763	ChEMBL
+2	c1(nn(c([c;!H0,$(c-[#6;!H0])]1)-[#8]-[#1])-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#1])-[#1])-[#1])-[#6;X4]	Cc1nn(-c2ccccc2)c(O)c1/C=N/C1CCCCC1	CHEMBL3208952	ChEMBL
+3	c:2(:c:1-[#16]-c:3:c(-[#7;!H0,$([#7]-[CH3]),$([#7]-[#6;!H0;!H1]-[#6;!H0])](-c:1:c(:c(:c:2-[#1])-[#1])-[#1])):[c;!H0,$(c~[#7](-[#1])-[#6;X4]),$(c~[#6]:[#6])](:[c;!H0,$(c~[#6]:[#6])]:[c;!H0,$(c-[#7](-[#1])-[#1]),$(c-[#8]-[#6;X4])]:c:3-[#1]))-[#1]	CC(CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccccc21	CHEMBL3275586	ChEMBL
+4	[#6]-2-[#6]-c:1:c(:c:c:c:c:1)-[#6](-c:3:c:c:c:c:c-2:3)=[#6]-[#6]	CN(C)C1CCCCC(=C2c3ccccc3CCc3ccccc32)C1	CHEMBL3273524	ChEMBL
+5	[#16]-1-[#6](=[#7]-[#6]:[#6])-[#7;!H0,$([#7]-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#8]),$([#7]-[#6]:[#6])]-[#6](=[#8])-[#6]-1=[#6](-[#1])-[$([#6]:[#6]:[#6]-[#17]),$([#6]:[!#6&!#1])]	O=C1/C(=C\c2ccc(Br)o2)S/C(=N/c2ccccc2)N1c1ccccc1	CHEMBL3189280	ChEMBL
+6	[#7](-[#1])(-[#1])-[#6]-1=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#6](=[#6](-[#6]=[#6])-[#8]-1)-[#6](-[#1])-[#1]	COc1cc(/C=C2\CCCC3=C2OC(N)=C(C#N)C3c2ccc(O)c(OC)c2)ccc1O	CHEMBL2281877	ChEMBL
+7	[#8]=[#16](=[#8])-[#6](-[#6]#[#7])=[#7]-[#7]-[#1]	COC(=O)c1sc(SC)c(S(=O)(=O)C(C)C)c1N/N=C(\C#N)S(=O)(=O)c1ccccn1	CHEMBL3211428	ChEMBL
+8	c:1:c:c:c:c:c:1-[#7](-[#1])-[#6](=[#16])-[#7](-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-c:2:c:c:c:c:c:2	Clc1c(ccc(c1)C)NC(=S)NCCCN(C)c2ccccc2	WEHI-0019132	wehi
+9	c:1:c(:c:c:c:c:1)-[#7](-[#1])-c:2:c(:c(:c(:s:2)-[$([#6]=[#8]),$([#6]#[#7]),$([#6](-[#8]-[#1])=[#6])])-[#7])-[$([#6]#[#7]),$([#6](:[#7]):[#7])]	Nc1c(C(=O)c2cc3ccccc3oc2=O)sc(Nc2ccccc2)c1-c1nc2ccccc2[nH]1	CHEMBL2260561	ChEMBL
+10	[#6;X4]-1-[#6](=[#8])-[#7]-[#7]-[#6]-1=[#8]	C1CNCCN1.CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	CHEMBL3137687	ChEMBL
+11	c:1:c-3:c(:c:c:c:1)-[#6]:2:[#7]:[!#1]:[#6]:[#6]:[#6]:2-[#6]-3=[#8]	COC(=O)COc1cc2c3c(n(CCCN4CCOCC4)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2	CHEMBL3261819	ChEMBL
+12	[#6]-1(-[#6](=[#6](-[#6]#[#7])-[#6](~[#8])~[#7]~[#6]-1~[#8])-[#6](-[#1])-[#1])=[#6](-[#1])-[#6]:[#6]	CC1=C(C#N)C(=O)N(C2CCS(=O)(=O)C2)C(=O)/C1=C\c1ccco1	CHEMBL1497651	ChEMBL
+14	c:1:2:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1]):[!#6&!#1]:[#6;!H0,$([#6]-[OH]),$([#6]-[#6;H2,H3])](:[#6]:2-[#6](-[#1])=[#7]-[#7](-[#1])-[$([#6]:1:[#7]:[#6]:[#6](-[#1]):[#16]:1),$([#6]:[#6](-[#1]):[#6]-[#1]),$([#6]:[#7]:[#6]:[#7]:[#6]:[#7]),$([#6]:[#7]:[#7]:[#7]:[#7])])	Clc1ccc(-c2csc(N/N=C\c3c[nH]c4ccccc34)n2)cc1	CHEMBL3263513	ChEMBL
+15	[!#1]:[!#1]-[#6;!H0,$([#6]-[#6]#[#7])]=[#6]-1-[#6]=,:[#6]-[#6](=[$([#8]),$([#7;!R])])-[#6]=,:[#6]-1	COC1=C/C(=C/c2c(O)c(C#N)c3ccccn23)C=CC1=O	CHEMBL3189799	ChEMBL
+16	c:1:c:c-2:c(:c:c:1)-[#6]-[#6](-c:3:c(-[#16]-2):c(:c(-[#1]):[c;!H0,$(c-[#8]),$(c-[#16;X2]),$(c-[#6;X4]),$(c-[#7;H2,H3,$([#7!H0]-[#6;X4]),$([#7](-[#6;X4])-[#6;X4])])](:c:3-[#1]))-[#1])-[#7;H2,H3,$([#7;!H0]-[#6;X4]),$([#7](-[#6;X4])-[#6;X4])]	OCCN1CCN(C2Cc3cc(Cl)ccc3Sc3ccccc32)CC1	CHEMBL3246256	ChEMBL
+17	[#6]-1(=[#8])-[#6](=[#6](-[#1])-[$([#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1),$([#6]:1:[#6]:[#6]:[#6]:[!#6&!#1]:1)])-[#7]=[#6](-[!#1]:[!#1]:[!#1])-[$([#16]),$([#7]-[!#1]:[!#1])]-1	O=C1/C(=C\c2ccc(Cl)c(Cl)c2)N=C(c2ccccc2)N1c1ccc2oc(-c3ccccc3)cc(=O)c2c1	CHEMBL2296074	ChEMBL
+18	[#7+](:[!#1]:[!#1]:[!#1])-[!#1]=[#8]	Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1C(=O)Cc1ccccc1	CHEMBL3140236	ChEMBL
+19	[#6;X4]-[#7](-[#6;X4])-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#6]2=,:[#7][#6]:[#6]:[!#1]2)-[#1])-[#1]	CN1CCN(c2ccc(-c3nc4c(N[C@H]5[C@@H](C(N)=O)[C@@H]6C=C[C@H]5C6)ccnc4[nH]3)cc2)CC1	CHEMBL3218863	ChEMBL
+20	[#7;!H0,$([#7]-[#6;X4])]-1-[#6]=,:[#6](-[#6](=[#8])-[#6]:[#6]:[#6])-[#6](-[#6])-[#6](=[#6]-1-[#6](-[#1])(-[#1])-[#1])-[$([#6]=[#8]),$([#6]#[#7])]	CC1=C(C(=O)c2ccccc2)C(c2cccc(Oc3ccccc3)c2)C(C(=O)c2ccccc2)=C(C)N1	CHEMBL2238469	ChEMBL
+21	c:1:c:c:c:c:c:1-[#7](-[#1])-[#6](=[#16])-[#7](-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-c:2:c:c:c:c:c:2	S=C(NCCN(CC)c1cc(ccc1)C)Nc2c(ccc(c2)C)OC	WEHI-0025503	wehi
+22	c:1:3:c(:c(:c(:c(:c:1-[#1])-[#1])-[#7](-[#1])-[#6](-[#1])(-[#1])-c:2:c:c:c:c:c:2)-[#1]):n:c(-[#1]):n:3-[#6]	CCOc1ccc(-n2cnc3cc(NCc4ccc(CC)cc4)ccc32)cc1	CHEMBL2314878	ChEMBL
+23	c:1:c:c-2:c(:c:c:1)-[#7]=[#6]-[#6]-2=[#7;!R]	[N-]=[N+]=C1C(c2ccc(C(=N)N)cc2)=Nc2cc(C(=N)N)ccc21	CHEMBL3251190	ChEMBL
+24	c:1(:c:c:c:c:c:1)-[#7](-[#1])-[#6](=[#16])-[#7]-[#7](-[#1])-[#6](=[#8])-[#6]-,:2:[!#1]:[!#6&!#1]:[#6]:[#6]-,:2	CC1=CC=C(C=C1)NC(=S)NNC(=O)C2=NN(C(=C2Cl)C)C	CID842689	pubchem
+25	[#7;!R]=[#6]-2-[#6](=[#8])-c:1:c:c:c:c:c:1-[#16]-2	COc1ccc(N(/N=C2\Sc3ccccc3C2=O)C(C)=O)cc1	CHEMBL3209766	ChEMBL
+26	[$([#7](-[#1])-[#1]),$([#8]-[#1])]-[#6]-2=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-c:1:c(:n(-[#6]):n:c:1)-[#8]-2	COc1ccc(C2C(C#N)=C(N)Oc3c2c(C(F)(F)F)nn3-c2cccc(Cl)c2)cc1	CHEMBL2298281	ChEMBL
+27	[#7](-[#1])(-[#1])-c:1:c(:c(:c(:n:c:1-[#1])-[#8]-c:2:c:c:c:c:c:2)-[#1])-[#1]	Cc1cc(=O)oc2cc(Oc3ccc(N)cn3)ccc12	CHEMBL2298983	ChEMBL
+28	[#6](=[#8])-[#6]-1=[#6]-[#7]-c:2:c(-[#16]-1):c:c:c:c:2	CC1=C(C(=O)N2CCOCC2)Sc2cc(Cl)ccc2N1	CHEMBL2236204	ChEMBL
+29	c:1:c:c-2:c(:c:c:1)-[#6](-c:3:c(-[$([#16;X2]),$([#6;X4])]-2):c:c:[c;!H0,$(c-[#17]),$(c-[#6;X4])](:c:3))=[#6]-[#6]	CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1	CHEMBL2355126	ChEMBL
+30	[#6](-[#1])(-[#1])-[#16;X2]-c:1:n:c(:c(:n:1-!@[#6](-[#1])-[#1])-c:2:c:c:c:c:c:2)-[#1]	Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)Nc1ccccc1	CHEMBL1714453	ChEMBL
+31	[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-[#6]-2=[#6](-[#1])-c:1:c(:c:c:c:c:1)-[#16;X2]-c:3:c-2:c:c:c:c:3	C1=C(N2CCNCC2)c2ccccc2Sc2ccccc21	CHEMBL2094503	ChEMBL
+32	[#16]-1-[#6](=!@[#7;!H0,$([#7]-[#7](-[#1])-[#6]:[#6])])-[#7;!H0,$([#7]-[#6]:[#7]:[#6]:[#6]:[#16])]-[#6](=[#8])-[#6]-1=[#6](-[#1])-[#6]:[#6]-[$([#17]),$([#8]-[#6]-[#1])]	N=C1S/C(=C\c2ccccc2Cl)C(=O)N1c1nc(-c2ccccc2)cs1	CHEMBL2268736	ChEMBL
+33	[#16]-1-[#6](=[#8])-[#7]-[#6](=[#16])-[#6]-1=[#6](-[#1])-[#6]:[#6]	O=C1NC(=S)/C(=C/c2ccc3[nH]ccc3c2)S1	CHEMBL2170123	ChEMBL
+34	c:1:c(:c:c:c:c:1)-[#6](-[#1])(-[#1])-[#7](-[#1])-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#8]-[#1])-[#1])-[#1]	Oc1ccc(NCc2cc(Cl)ccc2OCc2ccccc2F)cc1	CHEMBL3133556	ChEMBL
+35	n1(-[#6;X4])c(c(-[#1])c(c1-[#6]:[#6])-[#1])-[#6](-[#1])-[#1]	CCOc1ccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2ccc(C)cc2)cc1	CHEMBL2354343	ChEMBL
+36	c:1(:c:c:c:c:c:1)-[#7](-[#1])-[#6](=[#16])-[#7]-[#7](-[#1])-c:2:c:c:c:c:c:2	Cc1cccc(NNC(=S)Nc2ccccc2)c1	CHEMBL1883403	ChEMBL
+37	[#7](-c:1:c:c:c:c:c:1)-c2[n+]c(cs2)-c:3:c:c:c:c:c:3	CC(C)O.Cc1ccc(-c2csc(Nc3ccccc3)[n+]2CCc2ccccc2)cc1	CHEMBL2219767	ChEMBL
+38	n:1:c:c:c(:c:1-[#6](-[#1])-[#1])-[#6](-[#1])=[#6]-2-[#6](=[#8])-[#7]-[#6](=[!#6&!#1])-[#7]-2	Cc1cc(/C=C2\NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c(C)n1-c1cccc(-c2nnn[nH]2)c1	CHEMBL1917737	ChEMBL
+39	[#6]-,:1(=,:[#6](-[#6](-[#1])(-[#6])-[#6])-,:[#16]-,:[#6](-,:[#7;!H0,$([#7]-[#6;!H0;!H1])]-,:1)=[#8])-[#16]-[#6;R]	C1CC2CC1C3C2SC4=C(C3C5=CN=CC=C5)SC(=O)N4	CID4870494	pubchem
+40	[!#1]:,-1:[!#1]-,:2:[!#1](:[!#1]:[!#1]:[!#1]:,-1)-,:[#7](-[#1])-,:[#7](-,:[#6]-,:2=[#8])-[#6]	COC1=CC=C(C=C1)N2C(=O)C3=C(N2)C4=CC=CC=C4N=C3	CID100812	pubchem
+41	c:1:c:c-2:c(:c:c:1)-[#6](=[#6](-[#6]-2=[#8])-[#6])-[#8]-[#1]	CCOc1ccc(/N=C(\C)C2=C(O)c3ccccc3C2=O)cc1	CHEMBL3213733	ChEMBL
+42	c:2:c:c:1:n:n:c(:n:c:1:c:c:2)-[#6](-[#1])(-[#1])-[#6]=[#8]	n1nc2c(nc1CC(=O)OCC)ccc(c2)-c3ccc(cc3)OC	WEHI-0054820	wehi
+43	c:1:c:c:c:c:c:1-[#7](-[#1])-[#6](=[#16])-[#7](-[#1])-[#6](-[#1])(-[#1])-c:2:n:c:c:c:c:2	O=[N+]([O-])c1ccc(NC(=S)NCc2ccccn2)cc1	CHEMBL2299367	ChEMBL
+44	[#6](-[#1])-[#6](-[#1])(-[#1])-c:1:c(:c(:c(:s:1)-[#7](-[#1])-[#6](=[#8])-[#6]-[#6]-[#6]=[#8])-[$([#6](=[#8])-[#8]),$([#6]#[#7])])-[#6](-[#1])-[#1]	CC/N=C1\SC(CC(=O)Nc2sc3c(c2C#N)CCCC3)C(=O)N1CC	CHEMBL3213869	ChEMBL
+45	[#6](-c:1:c(:c(:[c;!H0,$(c-[#6;X4])]:c:c:1-[#1])-[#1])-[#1])(-c:2:c(:c(:[c;!H0,$(c-[#17])](:c(:c:2-[#1])-[#1]))-[#1])-[#1])=[$([#7]-[#8]-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1]),$([#7]-[#8]-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1]),$([#7]-[#7](-[#1])-[#6](=[#7]-[#1])-[#7](-[#1])-[#1]),$([#6](-[#1])-[#7])]	CC(C)(C)c1ccc(/C(=N\NC(=N)N)c2ccc(Cl)cc2)cc1	CHEMBL2094688	ChEMBL
+46	[#8](-[#1])-[#6](=[#8])-c:1:c:c(:c:c:c:1)-[#6]:[!#1]:[#6]-[#6](-[#1])=[#6]-2-[#6](=[!#6&!#1])-[#7]-[#6](=[!#6&!#1])-[!#6&!#1]-2	O=C(O)c1cc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(Cc4ccccc4)C3=O)o2)ccc1Cl	CHEMBL2418411	ChEMBL
+47	[#6]-1(=[#6]-[#6](-c:2:c:c(:c(:n:c-1:2)-[#7](-[#1])-[#1])-[#6]#[#7])=[#6])-[#6]#[#7]	CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1ccc(-c2cccc(C(=O)O)c2)o1	CHEMBL3185045	ChEMBL
+48	[#7](-[#1])(-[#1])-[#6]-1=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#6](=[#6](-[#6]:[#6])-[#8]-1)-[#6]#[#7]	N#CC1=C(N)OC(c2ccccc2)=C(C#N)C1c1ccc2c(c1)OCO2	CHEMBL1516957	ChEMBL
+49	[#7]-2(-c:1:c:c:c:c:c:1)-[#7]=[#6](-[#6]=[#8])-[#6;X4]-[#6]-2=[#8]	O=C([O-])C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1.[Na+]	CHEMBL3184989	ChEMBL
+50	[#7]-1=[#6]-[#6](-[#6](-[#7]-1)=[#16])=[#6]	CC(C)=NNC1=C2C(=S)NN=C2CC(C)(C)C1	CHEMBL2031638	ChEMBL
+51	c1(coc(c1-[#1])-[#6](=[#16])-[#7]-2-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[!#1]-[#6](-[#1])(-[#1])-[#6]-2(-[#1])-[#1])-[#1]	S=C(c1ccco1)N1CCOCC1	CHEMBL2358992	ChEMBL
+52	[#6]=[#6](-[#6]#[#7])-[#6](=[#7]-[#1])-[#7]-[#7]	N#CC1=CN=C(N)N2NC3(CCCC3)[NH+]=C12	ZINC05725549	ZINC
+53	c:1(:c(:c(:[c;!H0,$(c-[#6;!H0;!H1])](:o:1))-[#1])-[#1])-[#6;!H0,$([#6]-[#6;!H0;!H1])]=[#7]-[#7](-[#1])-c:2:n:c:c:s:2	C/C(=N/Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccco1	CHEMBL3263516	ChEMBL
+54	c:1(:c(:c(:c(:c(:c:1-[#7](-[#1])-[#16](=[#8])(=[#8])-[#6]:2:[#6]:[!#1]:[#6]:[#6]:[#6]:2)-[#1])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#1])-[#1])-[#1]	COc1cccc(CNc2ccc(S(=O)(=O)Nc3cccc(N4CCOCC4)c3)cc2)c1O	CHEMBL3113194	ChEMBL
+55	n2c1ccccn1c(c2-[$([#6](-[!#1])=[#6](-[#1])-[#6]:[#6]),$([#6]:[#8]:[#6])])-[#7]-[#6]:[#6]	Cc1ccc(-c2nc3ccc(Br)cn3c2Nc2ccc3c(c2)OCO3)o1	CHEMBL2356512	ChEMBL
+56	[#6]-1-[#7](-[#1])-[#7](-[#1])-[#6](=[#16])-[#7]-[#7]-1-[#1]	OCC(O)C(O)C(O)C(O)C1NNC(=S)NN1	CHEMBL3217818	ChEMBL
+57	c:1(:c:c:c:o:1)-[#6](-[#1])=!@[#6]-3-[#6](=[#8])-c:2:c:c:c:c:c:2-[!#6&!#1]-3	O=C1/C(=C/c2ccc(CO)o2)Oc2cc(O)cc(O)c21	CHEMBL3263567	ChEMBL
+58	[#8]=[#6]-1-[#6;X4]-[#6]-[#6](=[#8])-c:2:c:c:c:c:c-1:2	CC12OC1C(=O)c1ccccc1C2=O	CHEMBL3220796	ChEMBL
+59	c:1:c:c-2:c(:c:c:1)-[#6](-c3cccc4noc-2c34)=[#8]	Cc1cccc(-c2cc(NCC(C)C)c3noc4c3c2C(=O)c2ccccc2-4)c1	CHEMBL2206357	ChEMBL
+60	[#8](-[#1])-c:1:n:c(:c:c:c:1)-[#8]-[#1]	Cc1c(C#N)c(O)nc(O)c1/C=N/c1ccc(S(=O)(=O)CCO)cc1	CHEMBL3208348	ChEMBL
+61	c:1:2:c(:c(:c(:c(:c:1:c(:c(:c(:c:2-[#1])-[#1])-[#6]=[#7]-[#7](-[#1])-[$([#6]:[#6]),$([#6]=[#16])])-[#1])-[#1])-[#1])-[#1])-[#1]	S=C(N/N=C/c1ccc2ccccc2c1)Nc1ccccc1	CHEMBL3260106	ChEMBL
+62	[#6]-,:1=,:[#6](-,:[#16]-,:[#6](-,:[#6]=,:[#6]-,:1)=[#16])-,:[#7]	C1CCC2=C(C1)C(=C(SC2=S)N)C#N	CID712660	pubchem
+63	[#6]-1=[#6]-[#6](-[#8]-[#6]-1-[#8])(-[#8])-[#6]	CO[C@H]1C=C2[C@@](C)(O)[C@H]3[C@H](C[C@@]2(OC)O1)[C@@]1(C)[C@@H](OC(C)=O)CCC(C)(C)[C@]1(O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O	CHEMBL3092480	ChEMBL
+64	[#8]=[#6]-,:1-,:[#6](=,:[#6]-,:[#6](=,:[#7]-,:[#7]-,:1)-,:[#6]=[#8])-[#6]#[#7]	CCOC(=O)C1=NN(C(=O)C(=C1C)C#N)C2=CC=CC=C2C	CID654715	pubchem
+65	c3cn1c(nc(c1-[#7]-[#6])-c:2:c:c:c:c:n:2)cc3	CC(C)(C)Nc1c(-c2ccccn2)nc2ccccn12	CHEMBL1914976	ChEMBL
+66	[#7]-2-c:1:c:c:c:c:c:1-[#6](=[#7])-c:3:c-2:c:c:c:c:3	COc1ccc2c(c1)C1=NCCN(C)c3ccc([N+](=O)[O-])c(c31)N2	CHEMBL1993535	ChEMBL
+67	c:1:c(:c:c:c:c:1)-[#7]-2-[#6](-[#1])-[#6](-[#1])-[#7](-[#6](-[#1])-[#6]-2-[#1])-[#16](=[#8])(=[#8])-c:3:c:c:c:c:4:n:s:n:c:3:4	O=S(=O)(c1cccc2nsnc12)N1CCN(c2ccccc2F)CC1	CHEMBL1601026	ChEMBL
+68	c:1(:c(:c-,:2:c(:c(:c:1-[#1])-[#1])-,:[#7](-,:[#6](-,:[#7]-,:2-[#1])=[#8])-[#1])-[#1])-[#7](-[#1])-[#6](-[#1])-[#1]	CC(C)(C)NC(=O)COC1=C(C=C(C=C1)CNC2=CC3=C(C=C2)NC(=O)N3)OC	CID655834	pubchem
+69	c:1(:c(:c-3:c(:c(:c:1-[#7](-[#1])-[#16](=[#8])(=[#8])-c:2:c:c:c(:c:c:2)-[!#6&!#1])-[#1])-[#8]-[#6](-[#8]-3)(-[#1])-[#1])-[#1])-[#1]	O=C1NCCN1c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1	CHEMBL1911788	ChEMBL
+71	[#8]=[#6]-[#6]=[#6](-[#1])-[#8]-[#1]	C=C1C(=O)[C@@]23C(=O)[C@@H](O)[C@@H]4C(C)(C)[C@@H]5OC[C@]4(C(=O)/C5=C\O)[C@@H]2CC[C@@H]1[C@H]3O	CHEMBL3086457	ChEMBL
+72	[#7]-,:1-,:2-,:[#6](=,:[#7]-,:[#6](=[#8])-,:[#6](=,:[#7]-,:1)-[#6](-[#1])-[#1])-,:[#16]-,:[#6](=[#6](-[#1])-[#6]:[#6])-,:[#6]-,:2=[#8]	C1=COC(=C1)C=C2C(=O)N3C(=NC(=O)C(=N3)CC4=CC=C(C=C4)F)S2	CID1844411	pubchem
+73	[#6]:[#6]-[#6](-[#1])=[#6](-[#1])-[#6](-[#1])=[#7]-[#7](-[#6;X4])-[#6;X4]	COc1ccccc1/C=C/C=N/N1CCN(Cc2ccc(Cl)cc2)CC1	CHEMBL3301791	ChEMBL
+74	c:1:3:c(:c:c:c:c:1):c:2:n:n:c(-[#16]-[#6](-[#1])(-[#1])-[#6]=[#8]):n:c:2:n:3-[#6](-[#1])(-[#1])-[#6](-[#1])=[#6](-[#1])-[#1]	C=CCn1c2ccccc2c2nnc(SCC(=O)OC)nc21	CHEMBL2356563	ChEMBL
+75	n1(-[#6])c(c(-[#1])c(c1-[#6](-[#1])(-[#1])-[#7](-[#1])-[#6](=[#16])-[#7]-[#1])-[#1])-[#1]	Cn1cccc1CNC(=S)Nc1ccc(C#N)cn1	CHEMBL254040	ChEMBL
+76	n2(-[#6]:1:[!#1]:[!#6&!#1]:[!#1]:[#6]:1-[#1])c(c(-[#1])c(c2-[#6;X4])-[#1])-[#6;X4]	Cc1cc(C)n2nc(-c3sccc3-n3c(C)ccc3C)cc2n1	CHEMBL1437917	ChEMBL
+77	c:1(:c:c:c:c:c:1)-[#7](-[#1])-[#6](=[#16])-[#7]-[#7](-[#1])-[#6]([#7;R])[#7;R]	Cn1cc2c(nc(NNC(=S)Nc3ccc(C4c5ccc(O)cc5OC5=CC(=O)C=CC54)c(C(=O)O)c3)n3nc(-c4ccco4)nc23)n1	CHEMBL2413249	ChEMBL
+78	c:1(:c(:c(:c(:c(:[c;!H0,$(c-[#6](-[#1])-[#1])]:1)-[#1])-[#8]-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[$([#7](-[#1])-[#6](=[#8])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1]),$([#6](-[#1])(-[#6](-[#1])-[#1])-[#7](-[#1])-[#6](=[#16])-[#7]-[#1])])-[#1])-[#8]-[#6](-[#1])-[#1]	CCCCCCCCCCCC(=O)NCc1cc(OC)ccc1OC	CHEMBL2273103	ChEMBL
+79	n2(-[#6]:1:[#6](-[#6]#[#7]):[#6]:[#6]:[!#6&!#1]:1)c(c(-[#1])c(c2)-[#1])-[#1]	N#Cc1c(-n2cccc2/C=N/O)sc2c1CCCC2	CHEMBL3191455	ChEMBL
+80	[#7](-[#1])(-[#1])-[#6]-2=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-c:1:c(:c:c:s:1)-[#8]-2	N#CC1=C(N)Oc2c(sc3ccccc23)C1c1ccco1	CHEMBL1571560	ChEMBL
+81	[#7](-[#1])-c:1:n:c(:c:s:1)-c:2:c:n:c(-[#7](-[#1])-[#1]):s:2	Cc1nc(N)sc1-c1csc(Nc2cc(N(C)C)ccc2Cl)n1.Cl	CHEMBL2130989	ChEMBL
+83	c:1:c(:c:2:c(:c:c:1):c:c:c:c:2)-[#8]-c:3:c(:c(:c(:c(:c:3-[#1])-[#1])-[#7]-[#1])-[#1])-[#1]	O=C(Nc1ccc(Oc2cccc3ccccc23)cc1)c1ccco1	CHEMBL1524324	ChEMBL
+84	c:1:c:c-2:c(:c:c:1)-[#6]-[#16]-c3c(-[#6]-2=[#6])ccs3	O=CO.c1ccc2c(c1)CSc1sccc1C2=C1CCNCC1	CHEMBL1539757	ChEMBL
+85	c:2:c:c:c:1:c(:c:c:c:1):c:c:2	O=c1c2ccccc3c(=O)c4ccccc1c4c23	ZINC03847139	ZINC
+86	c:1(:c(:c(:c(:o:1)-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#8]-[#6]:[#6])-[#1])-[#6](=[#8])-[#8]-[#1]	Cc1oc(C(=O)O)cc1COc1ccc(C(C)(C)c2ccccc2)cc1	CHEMBL3260773	ChEMBL
+87	[!#1]:[#6]-[#6]-,:1=,:[#6](-[#1])-,:[#6](=,:[#6](-[#6]#[#7])-,:[#6](=[#8])-,:[#7]-,:1-[#1])-[#6]:[#8]	C1=CC=C(C=C1)C2=CC(=C(C(=O)N2)C#N)C3=CC=CO3	CID368865	pubchem
+88	[#6]-1-3=[#6](-[#6](-[#7]-c:2:c:c:c:c:c-1:2)(-[#6])-[#6])-[#16]-[#16]-[#6]-3=[!#1]	CC1(C)Nc2ccccc2C2=C1SSC2=C(C(N)=O)C(N)=O	ZINC00361820	ZINC
+89	c:1(:c(:c(:c(:c(:c:1-[#7](-[#1])-[#6](=[#8])-c:2:c:c:c:c:c:2)-[#1])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#1])-[#1])-[#1]	Cc1ccc(C(=O)Nc2cccc(N(C)C)c2)cc1C#Cc1cnc2ccnn2c1	CHEMBL2336024	ChEMBL
+90	[#6](-[#1])(-[#1])-[#16;X2]-c:1:n:n:c(:c(:n:1)-c:2:c(:c(:c(:o:2)-[#1])-[#1])-[#1])-c:3:c(:c(:c(:o:3)-[#1])-[#1])-[#1]	O=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1ccccc1[N+](=O)[O-]	CHEMBL2146959	ChEMBL
+91	[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-[#6]-2=[#6]-c:1:c(:c:c:c:c:1)-[#6]-2(-[#1])-[#1]	FC(F)(F)c1cccc(N2CC[NH+](C3=Cc4ccccc4C3)CC2)c1	ZINC00088588	ZINC
+92	[#7](-[#1])(-c:1:c:c:c:c:c:1)-[#7]=[#6](-[#6](=[#8])-[#6](-[#1])-[#1])-[#7](-[#1])-[$([#7]-[#1]),$([#6]:[#6])]	COC(=O)CCCC(=O)/C(=N\Nc1ccc(Cl)cc1)Nc1c(Cl)cccc1Cl	CHEMBL1967706	ChEMBL
+93	c:1:2:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1]):o:c:3:c(-[#1]):c(:c(-[#8]-[#6](-[#1])-[#1]):c(:c:2:3)-[#1])-[#7](-[#1])-[#6](-[#1])-[#1]	COc1cc2c(cc1NCc1ccc3c(c1)OCO3)oc1ccccc12	CHEMBL1479475	ChEMBL
+94	[#16]=[#6]-,:1-,:[#7](-[#1])-,:[#6]=,:[#6]-,:[#6]-2=,:[#6]-,:1-[#6](=[#8])-[#8]-[#6]-2=[#6]-[#1]	CC1=CC2=C(C(=S)N1)C(=O)OC2=CC3=CSC4=CC=CC=C43	CID25155857	pubchem
+95	n2(-c:1:c(:c:c(:c(:c:1)-[#1])-[$([#7](-[#1])-[#1]),$([#6]:[#7])])-[#1])c(c(-[#1])c(c2-[#1])-[#1])-[#1]	O=[N+]([O-])c1ccc(-c2nnc(-c3ccc(-n4cccc4)cc3)o2)cc1	CHEMBL2281601	ChEMBL
+96	n1(-[#6])c(c(-[#1])c(c1-[#6](-[#1])=[#6]-2-[#6](=[#8])-[!#6&!#1]-[#6]=,:[!#1]-2)-[#1])-[#1]	Cc1cn(-c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4cccn4C)c3)cc(C(F)(F)F)c2)cn1	CHEMBL2037217	ChEMBL
+97	[#6]=[#6]-[#6](-[#6]#[#7])(-[#6]#[#7])-[#6](-[#6]#[#7])=[#6]-[#7](-[#1])-[#1]	CCCC(=O)C1=C(c2ccccc2)C(C#N)(C#N)C(C#N)=C1N	CHEMBL1510238	ChEMBL
+98	[#6]:[#6]-[#6](=[#16;X1])-[#16;X2]-[#6](-[#1])-[$([#6](-[#1])-[#1]),$([#6]:[#6])]	CCCCCCCCCCCCSC(=S)c1c(C)[nH]n(-c2ccccc2)c1=O	CHEMBL3145284	ChEMBL
+99	[#8]=[#6]-3-[#6](=!@[#6](-[#1])-c:1:c:n:c:c:1)-c:2:c:c:c:c:c:2-[#7]-3	COc1ccc2c(c1)/C(=C\c1c(OC)n(-c3ccccc3)c3ccccc13)C(=O)N2	CHEMBL3235831	ChEMBL
+100	c:1(:[c;!H0,$(c-[#6;!H0;!H1])](:c(:c(:s:1)-[#1])-[#1]))-[#6](-[#1])=[#7]-[#7](-[#1])-c:2:c:c:c:c:c:2	O=C(O)c1cc(N/N=C/c2cccs2)ccc1Cl	CHEMBL3212478	ChEMBL
+101	[#6](-[#1])(-[#1])-[#16;X2]-[#6]-1=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#6](-[#6]#[#7])-[#6](=[#8])-[#7]-1	CCCOC(=O)CSC1=C(C#N)C(c2ccccc2OC)C(C#N)C(=O)N1	CHEMBL1576146	ChEMBL
+102	[#7]-2(-c:1:c:c:c:c:c:1)-[#7]=[#6](-[#7](-[#1])-[#6]=[#8])-[#6](-[#1])(-[#1])-[#6]-2=[#8]	CCCCCCCCCCCCCCCCCC(=O)NC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)C1	CHEMBL2349246	ChEMBL
+103	[#6]:[#6]-[#6](-[#1])=[#6](-[#1])-[#6](-[#1])=[#7]-[#7]=[#6]	Br.C=CCn1c(-c2ccc3ccccc3c2)cs/c1=N\N=C/C=C/c1ccco1	CHEMBL3260115	ChEMBL
+104	c:1(:c:c:c(:c:c:1)-[#6](-[#1])-[#1])-c:2:c(:s:c(:n:2)-[#7](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#1]	COc1nc2ccccc2nc1N1CCN(CCc2ccc(-c3nc(N)sc3C)cc2)CC1	CHEMBL2299245	ChEMBL
+105	[#6]-2(-[#6]=[#7]-c:1:c:c:c:c:c:1-[#7]-2)=[#6](-[#1])-[#6]=[#8]	CCOC(=O)C(C(N)=O)C1=Nc2cc([N+](=O)[O-])ccc2N/C1=C\C(=O)c1ccc(C)cc1	CHEMBL2001786	ChEMBL
+106	[#8](-c:1:c:c:c:c:c:1)-c:3:c:c:2:n:o:n:c:2:c:c:3	O=[N+]([O-])c1c(Oc2cc(F)cc(Cl)c2)ccc2nonc12	CHEMBL2311956	ChEMBL
+107	[!#1]:1:[!#1]:[!#1]:[!#1](:[!#1]:[!#1]:1)-[#6](-[#1])=[#6](-[#1])-[#6](-[#7]-c:2:c:c:c:3:c(:c:2):c:c:c(:n:3)-[#7](-[#6])-[#6])=[#8]	CCN(CC)c1cc(C)c2cc(NC(=O)/C=C/c3ccc(OC)cc3)ccc2n1	CHEMBL2095041	ChEMBL
+108	[#7](-[#1])(-[#1])-c:1:c(:c:c:c:n:1)-[#8]-[#6](-[#1])(-[#1])-[#6]:[#6]	CN1CCC2(CC1)C(=O)Nc1ccc(-c3cnc(N)c(OCc4c(Cl)ccc(F)c4Cl)c3)cc12	CHEMBL3091720	ChEMBL
+109	[#6]-[#16;X2]-c:1:n:c(:c:s:1)-[#1]	C=C[C@]1(C)C[C@@H](OC(=O)CSc2nccs2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O	CHEMBL3291113	ChEMBL
+110	c:1:c-3:c(:c:c:c:1)-[#7](-c:2:c:c:c:c:c:2-[#8]-3)-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1]	O=C(O)Cc1c[nH]c2ccc(OCCCN3c4ccccc4Oc4ccccc43)cc12	CHEMBL2314267	ChEMBL
+111	c:1(:c(:c(:c(:o:1)-[#6](-[#1])-[#1])-[#1])-[#1])-[#6](-[#1])(-[#8]-[#1])-[#6]#[#6]-[#6;X4]	Cc1ccc([C@@H](O)C#CC(O)(c2ccccc2)c2ccccc2)o1	ZINC00058341	ZINC
+112	[#6]-1(-[#6](=[#6]-[#6]=[#6]-[#6]=[#6]-1)-[#7]-[#1])=[#7]-[#6]	C1=CC=C2NCCSCCN=C3C=CC=CC=C3NCCSCCN=C2C=C1	CHEMBL2006515	ChEMBL
+113	[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])=[#6]-[#6](=[#8])-c:1:c(-[#16;X2]):s:c(:c:1)-[$([#6]#[#7]),$([#6]=[#8])]	CSc1sc(C#N)c(C)c1C(=O)/C=C/N(C)C	ZINC00125706	ZINC
+115	c:1-2:c(:c:c:c:c:1)-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7]=[#6]-2-[#16;X2]-[#6](-[#1])(-[#1])-[#6](=[#8])-c:3:c:c:c:c:c:3	O=C(CSC1=NCCc2ccccc21)c1ccccc1Cl	ZINC00170028	ZINC
+116	[#7]-2(-c:1:c:c:c:c:c:1-[#6](-[#1])-[#1])-[#6](=[#16])-[#7](-[#6](-[#1])(-[#1])-[!#1]:[!#1]:[!#1]:[!#1]:[!#1])-[#6](-[#1])(-[#1])-[#6]-2=[#8]	COc1ccc(CN2CC(=O)N(c3ccc(C)cc3C)C2=S)cc1OC	CHEMBL1710709	ChEMBL
+117	[#7]-2(-[#6](-[#1])-[#1])-[#6](=[#16])-[#7](-[#1])-[#6](=[#6](-[#1])-c:1:c:c:c:c(:c:1)-[Br])-[#6]-2=[#8]	CCN1C(=O)/C(=C/c2ccc(OC)c(Br)c2)NC1=S	ZINC00202540	ZINC
+118	c:1(:c(:c:2:c(:s:1):c:c:c:c:2)-[#6](-[#1])-[#1])-[#6](=[#8])-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1]	Cc1cc(SCCC(=O)c2sc3ccc(Cl)cc3c2C)c(C)cc1Cl	ZINC02148326	ZINC
+119	[#7](-[#6](-[#1])-[#1])(-[#6](-[#1])-[#1])-[#6](-[#1])=[#7]-[#6](-[#6](-[#1])-[#1])=[#7]-[#7](-[#6](-[#1])-[#1])-[#6]:[#6]	OCCN(/C=N/C1=NN(c2cccc(C(F)(F)F)c2)CC1)CCO	CHEMBL3210786	ChEMBL
+120	[#6]:2(:[#6](-[#6](-[#1])-[#1]):[#6]-,:1:[#6](-,:[#7]=,:[#6;!H0,$([#6]-[#16]-[#6](-[#1])-[#1])](-,:[#7](-,:[#6]-,:1=[!#6&!#1;X1])-[#6](-[#1])-[$([#6](=[#8])-[#8]),$([#6]:[#6])])):[!#6&!#1;X2]:2)-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1]	CC1=CC(=C(C=C1)CN2C=NC3=C(C2=O)C4=C(S3)CCC4)C	CID802672	pubchem
+121	c:1(:n:c(:c(-[#1]):s:1)-[!#1]:[!#1]:[!#1](-[$([#8]-[#6](-[#1])-[#1]),$([#6](-[#1])-[#1])]):[!#1]:[!#1])-[#7](-[#1])-[#6](-[#1])(-[#1])-c:2:c(-[#1]):c(:c(-[#1]):o:2)-[#1]	Cc1nc(C)c(-c2csc(NCc3ccco3)n2)s1	CHEMBL1428466	ChEMBL
+122	n:1:c(:c(:c(:c(:c:1-[#16]-[#6]-[#1])-[#6]#[#7])-c:2:c:c:c(:c:c:2)-[#8]-[#6](-[#1])-[#1])-[#1])-[#6]:[#6]	CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(OCc4ccccc4)c(OCC)c3)c2C#N)cc1	CHEMBL3099368	ChEMBL
+123	c:1:4:c(:n:c(:n:c:1-[#7](-[#1])-[#6](-[#1])(-[#1])-c:2:c(:c(:c(:o:2)-[#1])-[#1])-[#1])-[#7](-[#1])-c:3:c:[c;!H0,$(c-[#6](-[#1])-[#1]),$(c-[#16;X2]),$(c-[#8]-[#6]-[#1]),$(c-[#7;X3])](:[c;!H0,$(c-[#6](-[#1])-[#1]),$(c-[#16;X2]),$(c-[#8]-[#6]-[#1]),$(c-[#7;X3])](:c:[c;!H0,$(c-[#6](-[#1])-[#1]),$(c-[#16;X2]),$(c-[#8]-[#6]-[#1]),$(c-[#7;X3])]:3))):c:c:c:c:4	COc1ccc(Nc2nc(NCc3ccco3)c3cc(F)ccc3n2)cc1	CHEMBL1684604	ChEMBL
+124	[#7](-[#1])(-[#6]:1:[#6]:[#6]:[!#1]:[#6]:[#6]:1)-c:2:c:c:c(:c:c:2)-[#7](-[#1])-[#6]-[#1]	CCCCCCC(C)Nc1ccc(Nc2ccccc2)cc1	CHEMBL3188970	ChEMBL
+125	[#7]-2(-c:1:c:c:c:c:c:1)-[#6](=[#7]-[#6]=[#8])-[#16]-[#6](-[#1])(-[#1])-[#6]-2=[#8]	O=C(/N=C1\SCC(=O)N1c1ccccc1)c1ccco1	CHEMBL3207915	ChEMBL
+126	[#6]=[#6]-[#6](=[#8])-[#7]-c:1:c(:c(:c(:s:1)-[#6](=[#8])-[#8])-[#6]-[#1])-[#6]#[#7]	CCOC(=O)c1sc(NC(=O)C2=COCCO2)c(C#N)c1C	CHEMBL1525593	ChEMBL
+127	[#8;!H0,$([#8]-[#6](-[#1])-[#1])]-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])-[#7](-[#1])-[#6](-[#1])(-[#1])-c:2:n:c:c:n:2	COc1ccccc1NCc1nc(-c2ccc3ncnn3c2)c(-c2cccc(C)n2)[nH]1	CHEMBL3260573	ChEMBL
+128	[#6](-[#1])(-[#1])-[#16;X2]-c3nc1c(n(nc1-[#6](-[#1])-[#1])-c:2:c:c:c:c:c:2)nn3	CSc1nnc2c(n1)c(C)nn2-c1ccc(C)cc1	CHEMBL1530182	ChEMBL
+129	[#6]-[#6](=[#8])-[#6](-[#1])(-[#1])-[#16;X2]-c:3:n:n:c:2:c:1:c(:c(:c(:c(:c:1:n(:c:2:n:3)-[#1])-[#1])-[#1])-[#1])-[#1]	O=C(CSc1nnc2c(n1)[nH]c1ccccc12)c1ccccc1	ZINC01266339	ZINC
+130	s:1:c(:[n+](-[#6](-[#1])-[#1]):c(:c:1-[#1])-[#6])-[#7](-[#1])-c:2:c:c:c:c:c:2[$([#6](-[#1])-[#1]),$([#6]:[#6])]	COCCC[n+]1c(C)csc1Nc1c(C)cc(C)cc1C.[I-]	CHEMBL3260989	ChEMBL
+131	[#6]-,:2(=[#16])-,:[#7](-[#6](-[#1])(-[#1])-c:1:c:c:c:o:1)-,:[#6](=,:[#7]-,:[#7]-,:2-[#1])-[#6]:[#6]	C1=COC(=C1)CN2C(=NNC2=S)C3=CC=NC=C3	CID758295	pubchem
+132	[#7]-,:2(-c:1:c:c:c:c:c:1)-,:[#6](=[#8])-,:[#6](=,:[#6]-,:[#6](=,:[#7]-,:2)-[#6]#[#7])-[#6]#[#7]	CCC1=C(C(=O)N(N=C1C#N)C2=CC=CC=C2)C#N	CID737140	pubchem
+133	[#7]-2(-c:1:c:c:c:c:c:1)-[#6](=[#8])-[#16]-[#6](-[#1])(-[#6](-[#1])(-[#1])-[#6](=[#8])-[#7](-[#1])-[#6]:[#6])-[#6]-2=[#8]	Cc1ccc(NC(=O)CC2SC(=O)N(c3ccccc3)C2=O)cc1	CHEMBL1548033	ChEMBL
+134	[#6](-[#1])(-[#1])-[#7]-2-[#6](=[$([#16]),$([#7])])-[!#6&!#1]-[#6](=[#6]-1-[#6](=[#6](-[#1])-[#6]:[#6]-[#7]-1-[#6](-[#1])-[#1])-[#1])-[#6]-2=[#8]	CCCN1C(=O)/C(=C2/C=Cc3ccccc3N2CC)SC1=S	CHEMBL1588368	ChEMBL
+135	[#6]=[#7;!R]-c:1:c:c:c:c:c:1-[#8]-[#1]	Cc1ccc(O)c(/N=C/c2ccc(C)s2)c1	CHEMBL3209299	ChEMBL
+136	[#8]=[#6]-,:2-,:[#16]-,:c:1:c(:c(:c:c:c:1)-[#8]-[#6](-[#1])-[#1])-,:[#8]-,:2	COC1=C2C(=CC(=C1)C=NNC(=O)N)SC(=O)O2	CID5336969	pubchem
+137	[#7]=,:[#6]-,:1-,:[#7]=,:[#6]-,:[#7]-,:[#16]-,:1	CN=C1N=C(N(S1)C2=CC=CC=C2)C3=CC=CC=C3.Br	CID11957689	pubchem
+138	[#7]-,:2-,:[#16]-,:[#6]-1=,:[#6](-[#6]:[#6]-[#7]-[#6]-1)-,:[#6]-,:2=[#16]	CCOC1=CC2=C(C=C1)NC(C3=C2C(=S)N(S3)C4=CC(=C(C=C4)OC)OC)(C)C	CID994244	pubchem
+139	[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#6](-[#1])=[#7]-[#7]=[#6](-[#6])-[#6]:[#6])-[#1])-[#1]	C/C(=N\N=C\c1ccc(N(C)C)cc1)c1cccc([N+](=O)[O-])c1	CHEMBL3194031	ChEMBL
+140	n1-2cccc1-[#6]=[#7](-[#6])-[#6]-[#6]-2	CCCC1=[N+](CC)CCn2c(C)ccc21	CHEMBL1618776	ChEMBL
+141	[#6](-[#6]#[#7])(-[#6]#[#7])=[#6](-[#16])-[#16]	N#CC(C#N)=C1SCC(=O)CS1	CHEMBL1979085	ChEMBL
+142	[#6]-1(-[#6]#[#7])(-[#6]#[#7])-[#6](-[#1])(-[#6](=[#8])-[#6])-[#6]-1-[#1]	N#CC1(C#N)[C@H](C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1	ZINC00265789	ZINC
+143	[#6]-1=,:[#6]-[#6](-[#6](-[$([#8]),$([#16])]-1)=[#6]-[#6]=[#8])=[#8]	O=C1C=C(c2ccccc2)O/C1=C/C(=O)c1ccc(Cl)cc1	CHEMBL1994333	ChEMBL
+144	[#6]:[#6]-[#6](=[#8])-[#7](-[#1])-[#6](=[#8])-[#6](-[#6]#[#7])=[#6](-[#1])-[#7](-[#1])-[#6]:[#6]	N(c1c(ccc(c1)O)O)C=C(C(=O)NC(=O)c2ccccc2)C#N	WEHI-0006195	wehi
+145	c:1(:c:c:c:c:c:1)-[#7](-[#1])-[#6](=[#16])-[#7](-[#1])-[#7]=[#6]-c:2:c:n:c:c:2	Cc1ccccc1NC(=S)N/N=C/c1c[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12	CHEMBL3195981	ChEMBL
+146	[#7](-[#1])(-[#1])-[#6]-2=[#6](-[#6]#[#7])-[#6](-[#1])(-c:1:c:c:c:s:1)-[#6](=[#6](-[#6](-[#1])-[#1])-[#8]-2)-[#6](=[#8])-[#8]-[#6]	CCOC(=O)C1=C(CC)OC(N)=C(C#N)C1c1cccs1	CHEMBL1612992	ChEMBL
+147	c:1:c-3:c(:c:c(:c:1)-[#6](=[#8])-[#7](-[#1])-c:2:c(:c:c:c:c:2)-[#6](=[#8])-[#8]-[#1])-[#6](-[#7](-[#6]-3=[#8])-[#6](-[#1])-[#1])=[#8]	CC(C)CCN1C(=O)c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2C1=O	CHEMBL1595154	ChEMBL
+148	[Cl]-c:2:c:c:1:n:o:n:c:1:c:c:2	[O-][n+]1onc2cc(Cl)c3nonc3c21	CHEMBL2094323	ChEMBL
+149	[#6]-[#6](=[#16])-[#1]	C[C@@H](C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O)CS1=CCCC1	CHEMBL2372962	ChEMBL
+150	[#6;X4]-[#7](-[#1])-[#6](-[#6]:[#6])=[#6](-[#1])-[#6](=[#16])-[#7](-[#1])-c:1:c:c:c:c:c:1	CC1(CC2=CC=CC=C2C(=CC(=S)NC3=CC=CC=C3)N1)C	CID746390	pubchem
+151	[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#16]-[#6](-[#1])(-[#1])-c1cn(cn1)-[#1]	CN/C(=N\C(N)=O)NCCSCc1nc[nH]c1C	CHEMBL3303082	ChEMBL
+152	[#8]=[#6]-[#7](-[#1])-c:1:c(-[#6]:[#6]):n:c(-[#6](-[#1])(-[#1])-[#6]#[#7]):s:1	Cc1ccc(C(=O)Nc2sc(CC#N)nc2-c2ccc(C)cc2)cc1	ZINC00514240	ZINC
+153	[#6](-[#1])-[#7](-[#1])-c:1:n:c(:c:s:1)-c2cnc3n2ccs3	Cc1nc2sccn2c1-c1csc(NCc2ccccc2)n1	CHEMBL1562110	ChEMBL
+154	[#7]-,:1-,:[#6](=[#8])-,:[#6](=,:[#6](-[#6])-,:[#16]-,:[#6]-,:1=[#16])-[#1]	CCN1C(=O)C=C(SC1=S)C2=CC=C(C=C2)C	CID57936434	pubchem
+155	[#6](-[#16])(-[#7])=[#6](-[#1])-[#6]=[#6](-[#1])-[#6]=[#8]	CCN1/C(=C/C2=CC(=O)CC(C)(C)C2)Sc2ccccc21	CHEMBL2094529	ChEMBL
+157	c:1:2:c:c:c:c(:c:1:c(:c:c:c:2)-[$([#8]-[#1]),$([#7](-[#1])-[#1])])-[#6](-[#6])=[#8]	CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CN(C)C)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C	CHEMBL3274605	ChEMBL
+158	[#6](-[#1])(-c:1:c:c:c:c:c:1)(-c:2:c:c:c:c:c:2)-[#6](=[#16])-[#7]-[#1]	NC(=S)C(c1ccccc1)c1ccccc1	ZINC02383044	ZINC
+159	[#7]-2(-[#6](=[#8])-c:1:c(:c(:c(:c(:c:1-[#1])-[#6](=[#8])-[#8]-[#1])-[#1])-[#1])-[#6]-2=[#8])-c:3:c(:c:c(:c(:c:3)-[#1])-[#8])-[#1]	O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(OCc3ccccc3)cc1)C2=O	CHEMBL1378672	ChEMBL
+160	c:1:c:c(:c:c:c:1-[#7](-[#1])-[#16](=[#8])=[#8])-[#7](-[#1])-[#16](=[#8])=[#8]	COc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1	CHEMBL2402207	ChEMBL
+161	[#6](-[#1])-[#7](-[#1])-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])-[#7](-[#1])-[#6]-[#1]	O=c1ccc(C2Nc3ccccc3NC2c2ccc(Cl)cc2)n[nH]1	CHEMBL2260015	ChEMBL
+162	s1c(c(c-,:2c1-,:[#7](-[#1])-,:[#6](-,:[#6](=,:[#6]-,:2-[#1])-[#6](=[#8])-[#8]-[#1])=[#8])-[#7](-[#1])-[#1])-[#6](=[#8])-[#7]-[#1]	COC1=CC=CC(=C1)NC(=O)C2=C(C3=C(S2)NC(=O)C(=C3)C(=O)O)N	CID1937031	pubchem
+163	c:2(:c:1:c(:c(:c(:c(:c:1:c(:c(:c:2-[#1])-[#1])-[#1])-[#1])-[#7](-[#1])-[#7](-[#1])-[#6]=[#8])-[#1])-[#1])-[#1]	O=C(CN1C(=O)CCC1=O)NNc1ccc2ccccc2c1	CHEMBL1385093	ChEMBL
+164	[#6](-[#1])(-[#1])-c:1:c(:c(:c(:c(:c:1-[#8]-[#6](-[#1])-[#1])-[#1])-[#1])-[#6](-[#1])(-[#1])-[#7](-[#1])-[#6;X4])-[#1]	Fc1ccc(C(c2ccc(F)cc2)[C@@H]2CC[C@H](NCc3ccc4c(c3)CCO4)CO2)cc1	CHEMBL3099494	ChEMBL
+165	[#6]-1=[#6]-[#7]-[#6](-[#16]-[#6;X4]-1)=[#16]	S1C(C=C(NC1=S)c2ccccc2)c3ccccc3	WEHI-0042454	wehi
+166	[#6](-[#7](-[#6]-[#1])-[#6]-[#1]):[#6]-[#7](-[#1])-[#6](=[#16])-[#6]-[#1]	C[C@@H]1CC(=S)Nc2ccccc2N1C=O	ZINC00384198	ZINC
+167	n2nc(c1cccc1c2-[#6])-[#6]	Cc1nn(C)c(C)c2cc([N+](=O)[O-])cc1-2	CHEMBL1999632	ChEMBL
+168	s:1:c(:c(-[#1]):c(:c:1-[#6](=[#8])-[#7](-[#1])-[#7]-[#1])-[#8]-[#6](-[#1])-[#1])-[#1]	CCOc1ccsc1C(=O)NNC(=O)c1ccco1	CHEMBL1906336	ChEMBL
+169	[#6]-1:[#6]-[#7]=[#6]-[#6](=[#6]-[#7]-[#6])-[#16]-1	COc1ncnc2c1N=C1CC(C)(C)CC(NCCC(=O)O)=C1S2	CHEMBL1622629	ChEMBL
+170	[#6](-[#1])(-[#1])-[#6](-[#1])(-[#6]#[#7])-[#6](=[#8])-[#6]	CC12CC[C@H]3[C@@H](CC[C@@]45OC4C(=O)[C@H](C#N)CC35C)[C@@H]1CCC2O	CHEMBL3138335	ChEMBL
+171	c2(c(-[#7](-[#1])-[#1])n(-c:1:c:c:c:c:c:1-[#6](=[#8])-[#8]-[#1])nc2-[#6]=[#8])-[$([#6]#[#7]),$([#6]=[#16])]	S=C(N)c1c(n(nc1C(=O)OCC)-c2c(cccc2)C(=O)O)N	WEHI-0032137	wehi
+172	c:2:c:1:c:c:c:c-,:3:c:1:c(:c:c:2)-,:[#7](-,:[#7]=,:[#6]-,:3)-[#1]	CC1=NNC2=CC=CC3=C(C=CC1=C32)OC	CID644992	pubchem
+173	c:2:c:1:c:c:c:c-,:3:c:1:c(:c:c:2)-,:[#7]-,:[#7]=,:[#7]-,:3	C1=CC2=C3C(=C1)NN=NC3=CC=C2	CID279091	pubchem
+174	c1csc(n1)-[#7]-[#7]-[#16](=[#8])=[#8]	Cc1ccc(S(=O)(=O)NNc2nc(-c3ccccc3)cs2)cc1	CHEMBL1276444	ChEMBL
+175	c:1:c:c:c:2:c(:c:1):n:c(:n:c:2)-[#7](-[#1])-[#6]-3=[#7]-[#6](-[#6]=[#6]-[#7]-3-[#1])(-[#6](-[#1])-[#1])-[#6](-[#1])-[#1]	CCc1ccc2c(C)nc(NC3=NC(C)(C)C=C(C)N3)nc2c1	CHEMBL1086721	ChEMBL
+176	c:1-,:3:c(:c(:c(:c(:c:1)-[#8]-[#6]-[#1])-[#1])-[#1])-,:c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-,:[#6](=[#8])-,:[#8]-,:3	COC1=CC2=C(C=C1)C3=C(C=C(C=C3)OCC(=O)N4CCC5=CC=CC=C5C4)OC2=O	CID1289928	pubchem
+177	c:12:c(:c:c:c:n:1)c(c(-[#6](=[#8])~[#8;X1])s2)-[#7](-[#1])-[#1]	Cc1cc(C)c2c(N)c(C(=O)[O-])sc2n1	ZINC00038870	ZINC
+178	c:1:2:n:c(:c(:n:c:1:[#6]:[#6]:[#6]:[!#1]:2)-[#6](-[#1])=[#6](-[#8]-[#1])-[#6])-[#6](-[#1])=[#6](-[#8]-[#1])-[#6]	O/C(=C\c1nc2ccccc2nc1/C=C(\O)c1ccccc1)c1ccccc1	CHEMBL1482610	ChEMBL
+179	c1csc(c1-[#7](-[#1])-[#1])-[#6](-[#1])=[#6](-[#1])-c2cccs2	Nc1ccsc1/C=C/c1cccs1	CHEMBL2094319	ChEMBL
+180	c:2:c:c:1:n:c:3:c(:n:c:1:c:c:2):c:c:c:4:c:3:c:c:c:c:4	CC1(C)Oc2c(c3nc4ccccc4nc3c3ccccc23)C1n1cc(-c2ccccc2)nn1	CHEMBL2441131	ChEMBL
+181	[#6]:[#6]-[#7](-[#1])-[#16](=[#8])(=[#8])-[#7](-[#1])-[#6]:[#6]	Br.NCC(O)c1ccc2c(c1)NS(=O)(=O)N2	CHEMBL1743755	ChEMBL
+182	c:1:c:c(:c:c:c:1-[#7](-[#1])-[#1])-[#7](-[#6;X3])-[#6;X3]	Nc1ccc(N2C(=O)c3cccc4cc(S(=O)(=O)O)cc(c34)C2=O)cc1	CHEMBL3140304	ChEMBL
+183	[#7]-2=[#6](-c:1:c:c:c:c:c:1)-[#6](-[#1])(-[#1])-[#6](-[#8]-[#1])(-[#6](-[#9])(-[#9])-[#9])-[#7]-2-[$([#6]:[#6]:[#6]:[#6]:[#6]:[#6]),$([#6](=[#16])-[#6]:[#6]:[#6]:[#6]:[#6]:[#6])]	COc1ccc(C2=NN(c3ccnc4cc(Cl)ccc34)C(O)(C(F)(F)F)C2)cc1	CHEMBL370190	ChEMBL
+184	c:1:c(:c:c:c:c:1)-[#6](=[#8])-[#6](-[#1])=[#6]-,:3-,:[#6](=[#8])-,:[#7](-[#1])-,:[#6](=[#8])-,:[#6](=[#6](-[#1])-c:2:c:c:c:c:c:2)-,:[#7]-,:3-[#1]	C1=CC=C(C=C1)C(=O)C=C2C(=O)NC(=O)C(=CC3=CC=C(C=C3)F)N2	CID5292864	pubchem
+185	[#8]=[#6]-4-[#6]-[#6]-[#6]-3-[#6]-2-[#6](=[#8])-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#6]-1-[#6]-2-[#6]-[#6]-[#6]-3=[#6]-4	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO	CHEMBL3244489	ChEMBL
+186	c:1:2:c:3:c(:c(-[#8]-[#1]):c(:c:1:c(:c:n:2-[#6])-[#6]=[#8])-[#1]):n:c:n:3	CCOC(=O)c1c(C)n(Cc2ccccc2)c2c1cc(O)c1[nH]cnc12	ZINC01096504	ZINC
+187	[#6;X4]-[#7+](-[#6;X4]-[#8]-[#1])=[#6]-[#16]-[#6]-[#1]	[N+]42=C(SC3N(c1c(cccc1)C32O)C(=O)C)CCCCC4	WEHI-0005047	wehi
+188	[#6]-3(=[#8])-[#6](=[#6](-[#1])-[#7](-[#1])-c:1:c:c:c:c:c:1-[#6](=[#8])-[#8]-[#1])-[#7]=[#6](-c:2:c:c:c:c:c:2)-[#8]-3	CC1=CC(=C(C=C1)NC=C2C(=O)OC(=N2)C3=CC(=C(C=C3)C(F)(F)F)F)C(=O)O	CID11742170	pubchem
+189	c:1(:c(:c(:[c;!H0,$(c-[#6;!H0;!H1])](:o:1))-[#1])-[#1])-[#6;!H0,$([#6]-[#6;!H0;!H1])]=[#7]-[#7](-[#1])-c:2:c:c:n:c:c:2	COc1cccc2c(N/N=C/c3ccco3)cc(C)nc12	CHEMBL3195725	ChEMBL
+190	c:1(:c(:c(:[c;!H0,$(c-[#6;!H0,!H1])](:s:1))-[#1])-[#1])-[#6;!H0,$([#6]-[#6;!H0;!H1])]-[#6](=[#8])-[#7](-[#1])-c:2:n:c:c:s:2	CS(=O)(=O)c1ccc2nc(NC(=O)Cc3cccs3)sc2c1	CHEMBL3235185	ChEMBL
+191	[#6]:[#6]-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#6]=[#8])-[#7]-2-[#6](=[#8])-[#6]-1(-[#1])-[#6](-[#1])(-[#1])-[#6]=[#6]-[#6](-[#1])(-[#1])-[#6]-1(-[#1])-[#6]-2=[#8]	O=C(O)C(Cc1cc2ccccc2[nH]1)N1C(=O)C2CC=C(Cl)CC2C1=O	CHEMBL1459169	ChEMBL
+192	[#6]-1(-[#6]=[#8])(-[#6]:[#6])-[#16;X2]-[#6]=[#7]-[#7]-1-[#1]	CCc1ccc2c(c1)C1(NN=C(c3cccc4ccccc34)S1)C(=O)N2	CHEMBL1562033	ChEMBL
+193	[#7](-[#1])(-[#1])-c:1:c(:c(:c(:s:1)-[#7](-[#1])-[#6](=[#8])-c:2:c:c:c:c:c:2)-[#6]#[#7])-[#6]:3:[!#1]:[!#1]:[!#1]:[!#1]:[!#1]:3	C1=CC=C(C=C1)C(=O)NC2=C(C(=C(S2)N)C3=CC=C(C=C3)Cl)C#N	CID1301850	pubchem
+194	[#6](-[#1])(-[#1])-[#8]-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#6](-[#1])-[#1])-[#1])-[#7](-[#1])-[#6](-[#1])(-[#1])-c:2:c:c:c:c:c:2-[$([#6](-[#1])-[#1]),$([#8]-[#6](-[#1])-[#1])]	COc1ccc(C)cc1NCc1ccc(OC)c(C)c1OC	CHEMBL1623475	ChEMBL
+195	[#6](-[#1])(-[#1])(-[#1])-[#6](-[#6](-[#1])(-[#1])-[#1])(-[#6](-[#1])(-[#1])-[#1])-c:1:c(:c:c(:c(:c:1-[#1])-[#6](-[#6](-[#1])(-[#1])-[#1])(-[#6](-[#1])(-[#1])-[#1])-[#6](-[#1])(-[#1])-[#1])-[#8]-[#6](-[#1])-[#7])-[#1]	COc1ccccc1[C@H]1Nc2cc(C(C)(C)C)cc(C(C)(C)C)c2O1	ZINC02190045	ZINC
+196	c:1(:c(:o:c:c:1)-[#6]-[#1])-[#6]=[#7]-[#7](-[#1])-[#6](=[#16])-[#7]-[#1]	CC1(C)C/C(=N\NC(N)=S)c2ccoc2C1	ZINC00167485	ZINC
+197	[#7](-[#1])-c1nc(nc2nnc(n12)-[#16]-[#6])-[#7](-[#1])-[#6]	CCNc1nc(NCC)n2c(SCC(=O)Nc3ccccc3OC(F)F)nnc2n1	CHEMBL2134614	ChEMBL
+198	c:1-,:2:c(:c:c:c:c:1-[#6](-[#1])(-[#1])-[#6](-[#1])=[#6](-[#1])-[#1])-,:[#6](=,:[#6](-[#6](=[#8])-[#7](-[#1])-[#6]:[#6])-,:[#6](=[#8])-,:[#8]-,:2)-[#1]	C=CCC1=CC=CC2=C1OC(=O)C(=C2)C(=O)NC3=CC=CC=C3C(=O)O	CID753815	pubchem
+200	[#6]:[#6]:[#6]:[#6]:[#6]:[#6]-c:1:c:c(:c(:s:1)-[#7](-[#1])-[#6](=[#8])-[#6])-[#6](=[#8])-[#8]-[#1]	O=C(Nc1sc(-c2ccccc2)cc1C(=O)O)c1ccc(-c2ccccc2)cc1	CHEMBL3127033	ChEMBL
+201	[#7](-[#1])(-[#1])-c:1:c(:c(:c(:c:c:1-[#7](-[#1])-[#6](-[#1])(-[#6])-[#6](-[#1])-[#6](-[#1])-[#1])-[#1])-[#1])-[#1]	COc1cc([C@@H]2c3cccc(N)c3N[C@H](c3ccccc3)[C@H]2C)ccc1O	CHEMBL2419727	ChEMBL
+202	[#16]=[#6]-,:2-,:[#7](-[#1])-,:[#7]=,:[#6](-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-[#1])-,:[#8]-,:2	CCOC1=CC=C(C=C1)C2=NNC(=S)O2	CID873479	pubchem
+203	[#16]=[#6]-c:1:c:c:c:2:c:c:c:c:n:1:2	Cc1ccc(C(=O)NC(=S)c2c(C)cc3ccccn23)cc1	CHEMBL2134336	ChEMBL
+204	[#6]~1~[#6](~[#7]~[#7]~[#6](~[#6](-[#1])-[#1])~[#6](-[#1])-[#1])~[#7]~[#16]~[#6]~1	CC1=NN(C2=NS(=O)(=O)c3ccccc32)C(C)(O)C1	CHEMBL1409075	ChEMBL
+205	[#6]-1(-[#6]=,:[#6]-[#6]=,:[#6]-[#6]-1=[!#6&!#1])=[!#6&!#1]	Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CC[C@@H](O)[C@]2(C)O	CHEMBL3287734	ChEMBL
+206	[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-c:1:c(-[#1]):c(:c(:o:1)-[#6](-[#1])=[#6]-[#6]#[#7])-[#1]	CCOC(=O)N1CCN(c2ccc(/C=C(\C#N)c3nc4ccccc4[nH]3)o2)CC1	CHEMBL2095057	ChEMBL
+207	[#8]=[#6]-1-[#6]:[#6]-[#6](-[#1])(-[#1])-[#7]-[#6]-1=[#6]-[#1]	O=C1C2=CCCCN2Cc2ccsc21	ZINC59690433	ZINC
+208	[#6]:[#6]-[#7]:2:[#7]:[#6]:1-[#6](-[#1])(-[#1])-[#16;X2]-[#6](-[#1])(-[#1])-[#6]:1:[#6]:2-[#7](-[#1])-[#6](=[#8])-[#6](-[#1])=[#6]-[#1]	COC1=CC=C(C=C1)N2C(=C3CSCC3=N2)NC(=O)C=CC4=CC(=C(C(=C4)OC)OC)OC	CID3450139	pubchem
+209	n:1:c(:n(:c:2:c:1:c:c:c:c:2)-[#6](-[#1])-[#1])-[#16]-[#6](-[#1])(-[#1])-[#6](=[#8])-[#7](-[#1])-[#7]=[#6](-[#1])-[#6](-[#1])=[#6]-[#1]	CCn1c(SCC(=O)N/N=C/C=C\c2ccccc2[N+](=O)[O-])nc2ccccc21	CHEMBL3210145	ChEMBL
+210	c:1(:c:c(:c(:c:c:1)-[#8]-[#1])-[#6](=!@[#6]-[#7])-[#6]=[#8])-[#8]-[#1]	CCOC(=O)/C(=C(/C)Nc1ccc(OC)cc1)c1c(O)cc(Br)c(O)c1Br	ZINC00977848	ZINC
+211	c:1(:c:c(:c(:c:c:1)-[#7](-[#1])-[#6](=[#8])-[#6]:[#6])-[#6](=[#8])-[#8]-[#1])-[#8]-[#1]	O=C(Nc1ccc(O)cc1C(=O)O)c1ccc(-c2ccccc2)cc1	CHEMBL2440266	ChEMBL
+212	n2(-[#6](-[#1])-[#1])c-1c(-[#6]:[#6]-[#6]-1=[#8])cc2-[#6](-[#1])-[#1]	Cc1c(CN(C)C)c2c(n1Cc1ccccc1)C(=O)c1ccc(Br)cc1-2	CHEMBL1620132	ChEMBL
+213	[#6](-[#1])-[#7](-[#1])-c:1:c(:c(:c(:s:1)-[#6]-[#1])-[#6]-[#1])-[#6](=[#8])-[#7](-[#1])-[#6]:[#6]	CCOc1ccc(NC(=O)c2c(NCc3cccc(OC)c3OC)sc3c2CCC3)cc1	CHEMBL1715141	ChEMBL
+214	[#6]:[#6]-[#7;!R]=[#6]-2-[#6](=[!#6&!#1])-c:1:c:c:c:c:c:1-[#7]-2	O=C1/C(=N\c2ccccc2)Nc2ccccc21	ZINC00977269	ZINC
+215	c:1:c:c:c:c:c:1-[#6](=[#8])-[#7](-[#1])-[#7]=[#6]-3-c:2:c:c:c:c:c:2-c:4:c:c:c:c:c-3:4	O=C(NN=C1c2ccccc2-c2ccccc21)c1cccc(Br)c1	CHEMBL1494293	ChEMBL
+216	c:1:c(:c:c:c:c:1)-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])=[#6](-[#1])-[#6]=!@[#6](-[#1])-[#6](-[#1])=[#6]-[#6]=@[#7]-c:2:c:c:c:c:c:2	CN(/C=C/C=C/C=C/C1=[N+](C)c2ccccc2C1(C)C)c1ccccc1	CHEMBL2094763	ChEMBL
+217	[#6]:1:2:[!#1]:[#7+](:[!#1]:[#6;!H0,$([#6]-[*])](:[!#1]:1:[#6]:[#6]:[#6]:[#6]:2))~[#6]:[#6]	Cc1cc(C)[n+]2nc(N)c3ccccc3c2n1.[O-][Cl+3]([O-])([O-])[O-]	CHEMBL2368649	ChEMBL
+218	[#7]-2(-c:1:c:c:c:c:c:1)-[#7]=[#6](-[#6](-[#1])-[#1])-[#6](-[#1])(-[#16]-[#6])-[#6]-2=[#8]	CC(C)CC1=NN(c2ccc(F)cc2)C(=O)C1Sc1ccccc1	CHEMBL572375	ChEMBL
+219	c:1:c:c:c(:c:c:1-[#7](-[#1])-c2nc(c(-[#1])s2)-c:3:c:c:c(:c:c:3)-[#6](-[#1])(-[#6]-[#1])-[#6]-[#1])-[#6](=[#8])-[#8]-[#1]	CC(C)C1=CC=C(C=C1)C2=CSC(=N2)NC3=CC(=C(C=C3)O)C(=O)O	CID1192040	pubchem
+220	[#6](-[#1])(-[#1])-[#7](-[#1])-[#6]=[#7]-[#7](-[#1])-c1nc(c(-[#1])s1)-[#6]:[#6]	Oc1ccc(-c2csc(N/N=C3\NC/C(=C/c4ccc5c(c4)OCO5)S3)n2)cc1O	CHEMBL1990844	ChEMBL
+221	[#6]:[#6]-[#7](-[#1])-[#6](=[#8])-c1c(snn1)-[#7](-[#1])-[#6]:[#6]	O=C(Nc1ccccc1)c1nnsc1Nc1ccccc1	ZINC00352436	ZINC
+222	[#8]=[#16](=[#8])(-[#6]:[#6])-[#7](-[#1])-c1nc(cs1)-[#6]:[#6]	O=S(=O)(Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)c1cccc(Cl)c1	CHEMBL3134370	ChEMBL
+223	[#8]=[#16](=[#8])(-[#6]:[#6])-[#7](-[#1])-[#7](-[#1])-c1nc(cs1)-[#6]:[#6]	Cc1ccc(S(=O)(=O)NNc2nc(-c3ccccc3)cs2)cc1	CHEMBL1276444	ChEMBL
+224	s2c:1:n:c:n:c(:c:1c(c2-[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#7]-[#7]=[#6]-c3ccco3	C(=N/Nc1ncnc2sc3c(c12)CCCC3)\c1ccco1	CHEMBL1093905	ChEMBL
+225	[#6](=[#8])-[#6](-[#1])=[#6](-[#8]-[#1])-[#6](-[#8]-[#1])=[#6](-[#1])-[#6](=[#8])-[#6]	O=C(/C=C(O)/C(O)=C/C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	CHEMBL3109035	ChEMBL
+226	c:2(:c:1-[#6](-[#6](-[#6](-c:1:c(:c(:c:2-[#1])-[#1])-[#1])(-[#1])-[#1])=[#8])=[#6](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#1]	O=C1Cc2ccccc2C1=C1Cc2ccccc2C1	ZINC00978381	ZINC
+227	[#6]:[#6]-[#7](-[#1])-[#7]=[#6](-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#6](-[#6](-[#1])-[#1])=[#7]-[#7](-[#1])-[#6]:[#6]	N(N=C2CC(CC(=NNc1ccccc1)C2)(C)C)c3ccccc3	WEHI-0031501	wehi
+228	[#6;X4]-[#16;X2]-[#6](=[#7]-[!#1]:[!#1]:[!#1]:[!#1])-[#7](-[#1])-[#7]=[#6]	Cc1c(N=C2NN=C(c3c[nH]c4ccccc34)CS2)c(=O)n(-c2ccccc2)n1C	CHEMBL1549869	ChEMBL
+229	[#6]-1(=[#7]-[#7](-[#6](-[#16]-1)=[#6](-[#1])-[#6]:[#6])-[#6]:[#6])-[#6]=[#8]	CCOC(=O)C1=NN(c2ccccc2)/C(=C/c2ccc(C)cc2)S1	ZINC02058698	ZINC
+231	[!#1]:1:[!#1]:[!#1]:[!#1](:[!#1]:[!#1]:1)-[#6](-[#1])=[#6](-[#1])-[#6](-[#7](-[#1])-[#7](-[#1])-c2nnnn2-[#6])=[#8]	O=C(/C=C/c1ccc(Cl)cc1)NNc1nnnn1-c1ccccc1	ZINC00480307	ZINC
+232	c:1:2:c(:c(:c(:c(:c:1:c(:c(:c(:c:2-[#1])-[#1])-[#6](=[#7]-[#6]:[#6])-[#6](-[#1])-[#1])-[#8]-[#1])-[#1])-[#1])-[#1])-[#1]	Oc1c(C2=Nc3ccccc3N=C(c3ccccc3)C2)ccc2ccccc12	ZINC04169993	ZINC
+233	c:1(:c(:c:2:c(:c(:c:1-[#8]-[#6](-[#1])-[#1])-[#1]):c(:c(:c(:c:2-[#7](-[#1])-[#6](-[#1])(-[#1])-[#1])-[#1])-c:3:c(:c(:c(:c(:c:3-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-[#1])-[#1])-[#8]-[#6](-[#1])-[#1]	CNc1cc(-c2ccc(OC)c(OC)c2)cc2cc(OC)c(OC)cc12	ZINC06624294	ZINC
+234	c:1:c:c-2:c(:c:c:1)-[#16]-c3c(-[#7]-2)cc(s3)-[#6](-[#1])-[#1]	CCOC(=O)c1c(C)sc2c1N(C(=O)CN(CC)CC)c1ccccc1S2	CHEMBL1621146	ChEMBL
+235	c:1:c:c:c-2:c(:c:1)-[#6](-[#6](-[#7]-2-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7]-4-[#6](-c:3:c:c:c:c:c:3-[#6]-4=[#8])=[#8])(-[#1])-[#1])(-[#1])-[#1]	O=C1c2ccccc2C(=O)N1CCN1CCc2ccccc21	CHEMBL1450961	ChEMBL
+236	c:1(:c:c:c(:c:c:1)-[#6]-,:3=,:[#6]-,:[#6](-,:c2cocc2-,:[#6](=,:[#6]-,:3)-[#8]-[#1])=[#8])-[#16]-[#6](-[#1])-[#1]	CC1=C2C(=CC(=CC(=O)C2=C(O1)C)C3=CC=C(C=C3)SC)O	CID787589	pubchem
+237	[#6;X4]-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#6](=[#8])-[#7](-[#1])-[#6](-[#1])(-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#16]-[#6](-[#1])(-[#1])-[#1])-[#6](=[#8])-[#8]-[#1])-[#1])-[#1]	CCc1ccc(C(=O)NC(CCSC)C(=O)O)cc1	CHEMBL1903306	ChEMBL
+238	n:1:c(:n(:c(:c:1-c:2:c:c:c:c:c:2)-c:3:c:c:c:c:c:3)-[#7]=!@[#6])-[#7](-[#1])-[#1]	COc1ccc(/C=N/n2c(N)nc(-c3ccccc3)c2-c2ccccc2)cc1	CHEMBL3192679	ChEMBL
+239	[#6](-c:1:c:c:c(:c:c:1)-[#8]-[#1])(-c:2:c:c:c(:c:c:2)-[#8]-[#1])-[#8]-[#16](=[#8])=[#8]	Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)[O-])c1O.[Na+]	CHEMBL2028269	ChEMBL
+240	c:2:c:c:1:n:c(:c(:n:c:1:c:c:2)-[#6](-[#1])(-[#1])-[#6](=[#8])-[#6]:[#6])-[#6](-[#1])(-[#1])-[#6](=[#8])-[#6]:[#6]	O=C(Cc1nc2ccc(Cl)cc2nc1CC(=O)c1ccccc1)c1ccccc1	ZINC00623120	ZINC
+241	c:1(:c(:c(:c(:c(:c:1-[#1])-[#8]-[#6](-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-[#1])-[#6](=[#8])-[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-c:2:c:c:c(-[#6](-[#1])-[#1])c:c:2	Cc1ccc2c(c1)CCCN2CC(=O)c1ccc2c(c1)OCCO2	ZINC00146129	ZINC
+242	[#6](-[#1])(-[#1])-c1nnnn1-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#8]-[#6](-[#1])(-[#1])-[#1])-[#1])-[#1]	COc1ccc(-n2nnnc2CNC(=O)c2c(-c3ccccc3Cl)noc2C)cc1	CHEMBL2135588	ChEMBL
+244	[#6](-[#6]:[#6])(-[#6]:[#6])(-[#6]:[#6])-[#16]-[#6]:[#6]-[#6](=[#8])-[#8]-[#1]	S(C(c1ccccc1)(c2ccccc2)c3ccccc3)c4c(nccc4)C(=O)O	WEHI-0007328	wehi
+245	[#8]=[#6](-c:1:c(:c(:n:c(:c:1-[#1])-[#8]-[#6](-[#1])(-[#1])-[#1])-[#8]-[#6](-[#1])(-[#1])-[#1])-[#1])-[#7](-[#1])-[#6](-[#1])(-[#6](-[#1])-[#1])-[#6](-[#1])-[#1]	N(C(Cc1ccccc1)C)C(=O)c2cc(nc(c2)OC)OC	WEHI-0032203	wehi
+246	[#7]-1=[#6](-[#7](-[#6](-[#6](-[#6]-1(-[#1])-[#6]:[#6])(-[#1])-[#1])=[#8])-[#1])-[#7]-[#1]	Cc1ccc(O)c(C2CC(=O)NC(N)=N2)c1	CHEMBL2396931	ChEMBL
+247	[#6]-1(=[#6](-[#6](-[#6](-[#6](-[#6]-1(-[#1])-[#1])(-[#1])-[#6](=[#8])-[#6])(-[#1])-[#6](=[#8])-[#8]-[#1])(-[#1])-[#1])-[#6]:[#6])-[#6]:[#6]	C1C(C(CC(=C1C2=CC=CC=C2)C3=CC=CC=C3)C(=O)O)C(=O)C4=CC=CC=C4	CID2826753	pubchem
+249	n:1:c(:c(:c(:c(:c:1-[#1])-[#7](-[#1])-[#1])-[#1])-[#1])-[#7](-[#1])-[#6]:[#6]	Cc1ccc(Nc2ccc(N)cn2)cc1	ZINC00336024	ZINC
+251	[#7](-[#1])(-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#6](-[#1])-[#1])-[#1])-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-[#1]	COc1ccc(CCNc2ccc(C)cc2)cc1	CHEMBL1382338	ChEMBL
+252	c:1:c:c-3:c(:c:c:1)-c:2:c:c:c(:c:c:2-[#6]-3=[#6](-[#1])-[#6])-[#7](-[#1])-[#1]	Nc1ccc2c(c1)C(=Cc1cccnc1)c1ccccc1-2	CHEMBL1726420	ChEMBL
+254	n:1:c(:c(:c(:c(:c:1-[#7](-[#1])-[#1])-[#6](-[#1])-[#1])-[#1])-[#6](-[#1])-[#1])-[#7](-[#1])-[#1]	CCc1cc(Cc2cc(Cc3cc(CC)c(O)c(CC)c3)c(N)nc2N)cc(CC)c1O	CHEMBL127987	ChEMBL
+255	[#7](-[#1])(-c:1:c:c:c:c:c:1)-[#6](-[#6])(-[#6])-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-[#1]	COc1ccc(C(Nc2ccccc2)(c2ccccc2)c2ccccc2)cc1	CHEMBL2086849	ChEMBL
+256	[#7](-[#1])(-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#8]-[#6](-[#1])(-[#1])-[#1])-[#8]-[#6]-[#1])-[#1])-[#6](=[#8])-[#7](-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])(-[#1])-[#1])-[#6]:[#6]	CCOc1cc(NC(=O)NCCCN(C)c2ccccc2)ccc1OC	ZINC43234095	ZINC
+257	c:1-2:c:c-3:c(:c:c:1-[#8]-[#6]-[#8]-2)-[#6]-[#6]-3	N#CC1Cc2cc3c(cc21)OCO3	CHEMBL1973934	ChEMBL
+258	c:1(:c(:c(:c(:c(:c:1-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-[#6](=[#8])-[#8]-[#1])-[#7](-[#1])-[#6]:[#6]	COc1ccc(Nc2ccc(Cl)cc2)c(C(=O)O)c1	CHEMBL1584321	ChEMBL
+259	c:1(:c:4:c(:n:c(:c:1-[#6](-[#1])(-[#1])-[#7]-3-c:2:c(:c(:c(:c(:c:2-[#6](-[#1])(-[#1])-[#6]-3(-[#1])-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]):c(:c(:c(:c:4-[#1])-[#1])-[#1])-[#1])-[#1]	C1CN(C2=CC=CC=C21)CC3=CC4=CC=CC=C4N=C3	CID3481798	pubchem
+260	c:1:c(:c2:c(:c:c:1)c(c(n2-[#1])-[#6]:[#6])-[#6]:[#6])-[#6](=[#8])-[#8]-[#1]	O=C(O)c1cccc2c(-c3ccccc3)c(-c3ccccc3)[nH]c12	CHEMBL406652	ChEMBL
+261	[#6]:[#6]-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7](-[#1])-[#6](=[#16])-[#7](-[#1])-c:1:c(:c(:c(:c(:c:1-[F,Cl,Br,I])-[#1])-[#6](-[#1])-[#1])-[#1])-[#1]	Clc1c(ccc(c1)C)NC(=S)NCCCN(C)c2ccccc2	WEHI-0019132	wehi
+262	n:1:c3:c(:c:c2:c:1nc(s2)-[#7])sc(n3)-[#7]	Nc1nc2nc3nc(N)sc3cc2s1	ZINC00161621	ZINC
+263	[#7]=[#6]-1-[#16]-[#6](=[#7])-[#7]=[#6]-1	CC1=N/C(=N/N=C(\C)c2nc(-c3ccccc3)[nH]c2C)S/C1=N\Nc1ccc(Cl)cc1	CHEMBL1771497	ChEMBL
+264	c:1:c(:n:c:c:c:1)-[#6](=[#16])-[#7](-[#1])-c:2:c(:c:c:c:c:2)-[#8]-[#6](-[#1])-[#1]	COc1ccccc1NC(=S)c1ccccn1	ZINC00495316	ZINC
+265	c:1-2:c(:c(:c(:c(:c:1-[#6](-c:3:c(-[#16]-[#6]-2(-[#1])-[#1]):c(:c(-[#1]):c(:c:3-[#1])-[#1])-[#1])-[#8]-[#6]:[#6])-[#1])-[#1])-[#1])-[#1]	C[NH+](C)Cc1cccc(O[C@@H]2c3ccccc3CSc3ccccc32)c1	ZINC00702115	ZINC
+266	[#6](-[#1])(-[#1])(-[#1])-c:1:c(:c(:c(:c(:n:1)-[#7](-[#1])-[#16](-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#8]-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1])-[#1])-[#1])(=[#8])=[#8])-[#1])-[#1])-[#1]	CCCCOC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC(=N2)C	CID4993240	pubchem
+267	[#6](=[#8])(-[#7]-1-[#6]-[#6]-[#16]-[#6]-[#6]-1)-c:2:c(:c(:c(:c(:c:2-[#16]-[#6](-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]	CSc1ccccc1C(=O)N1CCSCC1	ZINC00172824	ZINC
+268	c:1:c:c:3:c:2:c(:c:1)-[#6](-[#6]=[#6](-c:2:c:c:c:3)-[#8]-[#6](-[#1])-[#1])=[#8]	COC1=CC(=O)c2cccc3cccc1c23	CHEMBL2251690	ChEMBL
+269	c:1-3:c:2:c(:c(:c:c:1)-[#7]):c:c:c:c:2-[#6](-[#6]=[#6]-3-[#6](-[F])(-[F])-[F])=[#8]	O=C1C=C(C(F)(F)F)c2ccc(NC3CCCCC3)c3cccc1c23	ZINC00266366	ZINC
+270	c:1:c:c:c:c:2:c:1:c:c:3:c(:n:2):n:c:4:c(:c:3-[#7]):c:c:c:c:4	Cc1ccc2nc3nc4c(C)cccc4c(N)c3cc2c1	CHEMBL580166	ChEMBL
+271	c:1:c-3:c(:c:c:c:1)-[#6]-2=[#7]-[!#1]=[#6]-[#6]-[#6]-2-[#6]-3=[#8]	CCOC(=O)C1=C(C)N=C2c3ccccc3C(=O)C2C1c1ccccc1	CHEMBL1559864	ChEMBL
+272	c:1-3:c(:c(:c(:c(:c:1-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-[#6](=[#7]-[#7](-[#1])-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#6](=[#8])-[#8]-[#1])-[#1])-[#1])-c:4:c-3:c(:c(:c(:c:4-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-[#1]	COc1ccc2c(c1)C(=NNc1ccc(C(=O)O)cc1)c1cc(OC)ccc1-2	CHEMBL1337353	ChEMBL
+273	c:1(:c(:c(:c(:c(:c:1-[#1])-[#1])-[#7](-[#1])-[#1])-[#1])-[#1])-[#16](=[#8])(=[#8])-[#7](-[#1])-c:2:n:n:c(:c(:c:2-[#1])-[#1])-[#1]	Nc1ccc(S(=O)(=O)Nc2cccnn2)cc1	ZINC00969549	ZINC
+274	c2(c(-[#1])n(-[#6](-[#1])-[#1])c:3:c(:c(:c:1n(c(c(c:1:c2:3)-[#1])-[#1])-[#6](-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1]	n3(c2c(c1c(n(cc1)C)c(c2OC)OC)cc3)C	WEHI-0011957	wehi
+275	c1(c-2c(c(n1-[#6](-[#8])=[#8])-[#6](-[#1])-[#1])-[#16]-[#6](-[#1])(-[#1])-[#16]-2)-[#6](-[#1])-[#1]	Cc1c2c(c(C)n1C(=O)OC(C)(C)C)SCS2	ZINC39172951	ZINC
+276	s1ccnc1-c2c(n(nc2-[#1])-[#1])-[#7](-[#1])-[#1]	Nc1[nH]ncc1-c1nc(-c2ccc(Cl)cc2)cs1	ZINC00141189	ZINC
+277	c1(c(c(c(n1-[#1])-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#1])-[#1])-[#1])-[#6](-[#1])-[#1])-[#1])-[#6](=[#8])-[#8]-[#1]	CCCCCC1=C(NC(=C1)C(=O)O)C2=CC=CC=C2	CID5112076	pubchem
+279	[!#1]:[#6]-[#6](=[#16])-[#7](-[#1])-[#7](-[#1])-[#6]:[!#1]	Oc1ccc(C(=S)NNc2nncc3ccccc23)c(O)c1	CHEMBL2272372	ChEMBL
+280	[#6]-1(=[#8])-[#6](-[#6](-[#6]#[#7])=[#6](-[#1])-[#7])-[#6](-[#7])-[#6]=[#6]-1	Cc1cccc(N/C=C(/C#N)[C@H]2C(=O)C=C[C@H]2Nc2cccc(C)c2)c1	ZINC00968662	ZINC
+282	[#8]=[#6]-1-[#6](=[#7]-[#7]-[#6]-[#6]-1)-[#6]#[#7]	COc1ccc(N2N=C(C#N)C(=O)C[C@H]2c2ccccc2)cc1	ZINC00039450	ZINC
+283	c:2(:c:1:c:c:c:c:c:1:n:n:c:2)-[#6](-[#6]:[#6])-[#6]#[#7]	N#CC(c1ccc(Cl)cc1Cl)c1cnnc2ccccc12	CHEMBL2094605	ChEMBL
+284	c:1:c:c-2:c(:c:c:1)-[#6]=[#6]-[#6](-[#7]-2-[#6](=[#8])-[#7](-[#1])-c:3:c:c(:c(:c:c:3)-[#8]-[#6](-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])(-[#6](-[#1])-[#1])-[#6](-[#1])-[#1]	N1(C(C=C(c2c1cc(c(c2)C)C)C)(C)C)C(=O)Nc3cc(c(cc3)OC)OC	WEHI-0083031	wehi
+285	c:2:c:c:1:n:c(:c(:n:c:1:c:c:2)-c:3:c:c:c:c:c:3)-c:4:c:c:c:c:c:4-[#8]-[#1]	Oc1ccc2nc(-c3ccccc3O)c(-c3ccccc3O)nc2c1	CHEMBL1782922	ChEMBL
+286	[#6](-[#1])(-[#1])-[#6](-[#8]-[#1])=[#6](-[#6](=[#8])-[#6](-[#1])-[#1])-[#6](-[#1])-[#6]#[#6]	CC1(C)CC(=O)C(C(C#Cc2ccccc2)C2=C(O)CC(C)(C)CC2=O)=C(O)C1	CHEMBL1587080	ChEMBL
+287	c:1:c:4:c(:c:c2:c:1nc(n2-[#1])-[#6]-[#8]-[#6](=[#8])-c:3:c:c(:c:c(:c:3)-[#7](-[#1])-[#1])-[#7](-[#1])-[#1]):c:c:c:c:4	Nc1cc(N)cc(C(=O)OCc2nc3cc4ccccc4cc3[nH]2)c1	ZINC00301719	ZINC
+288	c:2(:c:1:c:c:c:c-3:c:1:c(:c:c:2)-[#6]=[#6]-[#6]-3=[#7])-[#7]	N=C1C=Cc2ccc(N)c3cccc1c23	CHEMBL2094311	ChEMBL
+289	c:2(:c:1:c:c:c:c:c:1:c-3:c(:c:2)-[#6](-c:4:c:c:c:c:c-3:4)=[#8])-[#8]-[#1]	O=C1c2ccccc2-c2c1c(C[NH+]1CCCCC1)c(O)c1ccccc21	ZINC00012151	ZINC
+290	[#6]-,:2(-,:[#6]=,:[#7]-,:c:1:c:c(:c:c:c:1-,:[#8]-,:2)-[Cl])=[#8]	C1=CC2=C(C=C1Cl)N=C(C(=O)O2)CCC(=O)O	CID714501	pubchem
+291	[#6]-1=[#6]-[#7](-[#6](-c:2:c-1:c:c:c:c:2)(-[#6]#[#7])-[#6](=[#16])-[#16])-[#6]=[#8]	COC(=O)N1C=Cc2ccccc2[C@@]1(C#N)C(=S)SCc1ccccc1	ZINC00651208	ZINC
+292	c2(nc:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])n2-[#6])-[#7](-[#1])-[#6](-[#7](-[#1])-c:3:c(:c:c:c:c:3-[#1])-[#1])=[#8]	O=C(Nc1cccc(C(F)(F)F)c1)Nc1nc2ccccc2n1Cc1ccccc1	ZINC05589686	ZINC
+293	[#7](-[#1])(-[#6]:[#6])-c:1:c(-[#6](=[#8])-[#8]-[#1]):c:c:c(:n:1)-,:[#6]:[#6]	CC1=CC(=CC=C1)NC2=C(C=C3C=CC(=CC3=N2)OC)C(=O)O	CID9815096	pubchem
+295	c:1-2:c(:c(:c(:c(:c:1-[#1])-[#8]-[#6](-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-[#6](=[#6](-[#6])-[#16]-[#6]-2(-[#1])-[#1])-[#6]	CC12CCC3=C(C1=CCC2=O)SCC4=CC(=C(C=C34)OC)OC	CID4117733	pubchem
+296	c:12:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])c(c(-[#6]:[#6])n2-!@[#6]:[#6])-[#6](-[#1])-[#1]	CNCCc1c(-c2ccccc2)n(-c2ccccc2)c2ccccc12	CHEMBL3092075	ChEMBL
+297	[#7](-[#1])(-[#1])-c:1:c:c:c(:c:c:1-[#8]-[#1])-[#16](=[#8])(=[#8])-[#8]-[#1]	Nc1c(O)cc(S(=O)(=O)O)c2cc([N+](=O)[O-])ccc12	CHEMBL3087999	ChEMBL
+298	s:1:c:c:c(:c:1-[#1])-c:2:c:s:c(:n:2)-[#7](-[#1])-[#1]	Nc1nc(-c2csc3ccccc23)cs1	ZINC00069857	ZINC
+299	c1c(-[#7](-[#1])-[#1])nnc1-c2c(-[#6](-[#1])-[#1])oc(c2-[#1])-[#1]	Cc1occc1-c1cc(N)n(-c2cccc(Cl)c2Cl)n1	ZINC00171220	ZINC
+300	n1nscc1-c2nc(no2)-[#6]:[#6]	FC(F)(F)c1ccc(-c2noc(-c3csnn3)n2)cc1	ZINC00106126	ZINC
+301	c:1(:c:c-3:c(:c:c:1)-[#7]-[#6]-4-c:2:c:c:c:c:c:2-[#6]-[#6]-3-4)-[#6;X4]	CC(C)c1ccc2c(c1)C1Cc3ccccc3C1N2	CHEMBL1619593	ChEMBL
+302	c:1-2:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])-[#6](=[#6](-[#1])-[#6]-3-[#6](-[#6]#[#7])-[#6](-[#1])(-[#1])-[#6](-[#1])-[#7]-2-3)-[#1]	N#C[C@H]1C[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]12	ZINC00493897	ZINC
+303	c:2-,:3:c(:c:c:1:c:c:c:c:c:1:c:2)-,:[#7](-[#6](-[#1])-[#1])-,:[#6](=[#8])-,:[#6](=,:[#7]-,:3)-[#6]:[#6]-[#7](-[#1])-[#6](-[#1])-[#1]	CCOC(=O)CN1C2=CC3=CC=CC=C3C=C2N=C(C1=O)C4=C(C=CC(=C4)[N+](=O)[O-])NC	CID3092864	pubchem
+304	[#6](-[#8]-[#1]):[#6]-[#6](=[#8])-[#6](-[#1])=[#6](-[#6])-[#6]	C=CCc1ccc2c(c1O)C(=O)C=C(C)C2=O	CHEMBL3288601	ChEMBL
+305	c:1:2:c(:c(:c(:c(:c:1-[#1])-[#1])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#1]):c(:c(-[#1]):n:2-[#1])-[#16](=[#8])=[#8]	C=CCN(C)c1ccc2[nH]cc(S(=O)(=O)c3ccc(C)cc3)c2c1	ZINC15019014	ZINC
+306	c:1:2:c(:c(:c(:c(:c:1-[#1])-[#1])-[#7](-[#1])-[#1])-[#1]):c(:c(-[#1]):n:2-[#6](-[#1])-[#1])-[#1]	Nc1ccc2c(ccn2Cc2ccccc2)c1	ZINC02505929	ZINC
+307	[#16;X2]-1-[#6]=[#6](-[#6]#[#7])-[#6](-[#6])(-[#6]=[#8])-[#6](=[#6]-1-[#7](-[#1])-[#1])-[$([#6]=[#8]),$([#6]#[#7])]	CN1C(=O)C2(C(C#N)=C(N)SC(N)=C2C#N)c2cc(Br)ccc21	ZINC00664276	ZINC
+308	[#7]-2-[#6]=[#6](-[#6]=[#8])-[#6](-c:1:c:c:c(:c:c:1)-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#6]~3=,:[#6]-2~[#7]~[#6](~[#16])~[#7]~[#6]~3~[#7]	CC1(CC2=C(C(C3=C(N2)N=C(N=C3N)SC)C4=CC=C(C=C4)N(C)C)C(=O)C1)C	CID3496370	pubchem
+309	c:1:c(:c:c:c:c:1)-[#6](=[#8])-[#7](-[#1])-c:2:c(:c:c:c:c:2)-[#6](=[#8])-[#7](-[#1])-[#7](-[#1])-c:3:n:c:c:s:3	O=C(Nc1ccccc1C(=O)NNc1nc2ccccc2s1)c1ccccc1	ZINC00642817	ZINC
+310	c:1:c:2:c(:c:c:c:1):c(:c:3:c(:c:2):c:c:c:c:3)-[#6]=[#7]-[#7](-[#1])-c:4:c:c:c:c:c:4	O=[N+]([O-])c1ccc(N/N=C/c2c3ccccc3cc3ccccc23)c([N+](=O)[O-])c1	ZINC04016169	ZINC
+311	c:1:c(:c:c:c:c:1)-[#6](-[#1])-[#7]-[#6](=[#8])-[#6](-[#7](-[#1])-[#6](-[#1])-[#1])=[#6](-[#1])-[#6](=[#8])-c:2:c:c:c(:c:c:2)-[#8]-[#6](-[#1])-[#1]	COc1ccc(C(=O)/C=C2\NCC3c4ccccc4CCN3C2=O)cc1	CHEMBL2431319	ChEMBL
+313	o:1:c(:c(-[#1]):c(:c:1-[#6](-[#1])(-[#1])-[#7](-[#1])-[#6](=[#16])-[#7](-[#6]-[#1])-[#6](-[#1])(-[#1])-c:2:c:c:c:c:c:2)-[#1])-[#1]	Cc1cccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)NCc3ccco3)c(=O)[nH]c12	ZINC00875167	ZINC
+314	c:1:c(:c:c:c:c:1)-[#7](-[#6]-[#1])-[#6](-[#1])-[#6](-[#1])-[#6](-[#1])-[#7](-[#1])-[#6](=[#8])-[#6]-,:2=,:[#6](-,:[#8]-,:[#6](-,:[#6](=,:[#6]-,:2-[#6](-[#1])-[#1])-[#1])=[#8])-[#6](-[#1])-[#1]	CCCCN(CCCNC(=O)C1=C(OC(=O)C=C1C)C)C2=CC=CC=C2	CID3235619	pubchem
+315	c2-3:c:c:c:1:c:c:c:c:c:1:c2-[#6](-[#1])-[#6;X4]-[#7]-[#6]-3=[#6](-[#1])-[#6](=[#8])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1]	CC1(C)Cc2c(ccc3ccccc23)/C(=C/C(=O)N2CCCCC2)N1	CHEMBL1620242	ChEMBL
+316	c:1:c(:c:c:c:c:1)-[#6]-4=[#7]-[#7]:2:[#6](:[#7+]:c:3:c:2:c:c:c:c:3)-[#16]-[#6;X4]-4	COc1ccc(C2=Nn3c([n+](C)c4cc(C)c(C)cc43)SC2)cc1OC	CHEMBL2094912	ChEMBL
+317	[#6]-2(=[#8])-[#6](=[#6](-[#6](-[#1])-[#1])-[#7](-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1])-[#7]=[#6](-c:1:c:c:c:c:c:1)-[#8]-2	CCCCN/C(C)=C1\N=C(c2ccc(Cl)cc2)OC1=O	ZINC06024363	ZINC
+318	c:1:c(:c:c:c:c:1)-[#7]-2-[#6](=[#8])-[#6](=[#6](-[#1])-[#6]-2=[#8])-[#16]-c:3:c:c:c:c:c:3	Cc1ccc(N2C(=O)C=C(Sc3ccc(Cl)cc3)C2=O)cc1	ZINC00069168	ZINC
+319	[#7]-,:1(-[#1])-,:[#7]=,:[#6](-[#7]-[#1])-,:[#16]-,:[#6](=,:[#6]-,:1-,:[#6]:[#6])-,:[#6]:[#6]	C1=CC=C(C=C1)NC2=NNC3=CC=CC=C3S2	CID1483557	pubchem
+320	c:1(:c(:c-3:c(:c(:c:1-[#7](-[#1])-[#6](=[#16])-[#7](-[#1])-[#6](-[#1])-c:2:c(:c(:c(:o:2)-[#6]-[#1])-[#1])-[#1])-[#1])-[#8]-[#6](-[#8]-3)(-[#1])-[#1])-[#1])-[#1]	CC1=CC=C(O1)CNC(=S)NC2=CC3=C(C=C2)OCO3	CID3695676	pubchem
+321	c:1(:c(:c(:c(:c(:c:1-[#7](-[#1])-[#6](=[#16])-[#7](-[#1])-c:2:c:c:c:c:c:2)-[#1])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#1])-[#1])-[#1]	COc1ccccc1NC(=S)Nc1cccc(N2CCCCC2)c1	ZINC63671589	ZINC
+322	[#8]=[#6]-!@n:1:c:c:c-,:2:c:1-,:[#7](-[#1])-,:[#6](=[#16])-,:[#7]-,:2-[#1]	CC(=O)N1C2=CC=CC=C2C3=C1NC(=S)N3	CID3804670	pubchem
+323	[#6](-[F])(-[F])-[#6](=[#8])-[#7](-[#1])-c:1:c(-[#1]):n(-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#8]-[#6](-[#1])(-[#1])-[#6]:[#6]):n:c:1-[#1]	C1=CC=C(C=C1)COCCN2C=C(C=N2)NC(=O)C(F)F	CID3745921	pubchem
+324	[#7]-2=[#7]-[#6]:1:[#7]:[!#6&!#1]:[#7]:[#6]:1-[#7]=[#7]-[#6]:[#6]-2	N1=N\c2nonc2/N=N\c2nonc2/1	ZINC17823476	ZINC
+325	[#6]-2(-[#1])(-[#8]-[#1])-[#6]:1:[#7]:[!#6&!#1]:[#7]:[#6]:1-[#6](-[#1])(-[#8]-[#1])-[#6]=[#6]-2	CC(=O)NC1=C[C@@H](O)c2nonc2[C@H]1O	ZINC04359054	ZINC
+326	[#6]-1(-[#6](-[#1])(-[#1])-[#6]-1(-[#1])-[#1])(-[#6](=[#8])-[#7](-[#1])-c:2:c:c:c(:c:c:2)-[#8]-[#6](-[#1])(-[#1])-[#8])-[#16](=[#8])(=[#8])-[#6]:[#6]	Cc1ccc(S(=O)(=O)C2(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1	CHEMBL1603945	ChEMBL
+327	[#6]-1:[#6]-[#6](=[#8])-[#6]=[#6]-1-[#7]=[#6](-[#1])-[#7](-[#6;X4])-[#6;X4]	N(C)(C)C=NC1=C(C(=O)c2c1cccc2)c3ccccc3	WEHI-0041885	wehi
+328	c:1:c:c(:c:c-,:2:c:1-,:[#6](=,:[#6](-[#1])-,:[#6](=[#8])-,:[#8]-,:2)-c:3:c:c:c:c:c:3)-[#8]-[#6](-[#1])(-[#1])-[#6]:[#8]:[#6]	CCCC1=C(C=C2C(=C1)C(=CC(=O)O2)C3=CC=CC=C3)OCC4=CC=C(O4)C(=O)O	CID1347532	pubchem
+329	c:1:c(:o:c(:c:1-[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#7]-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#8]-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#8]-c:2:c:c-3:c(:c:c:2)-[#8]-[#6](-[#8]-3)(-[#1])-[#1]	CC1=C(OC(=C1)CN2CCOC(C2)COC3=CC4=C(C=C3)OCO4)C	CID74226677	pubchem
+330	[#7]-4(-c:1:c:c:c:c:c:1)-[#6](=[#8])-[#16]-[#6](-[#1])(-[#7](-[#1])-c:2:c:c:c:c:3:c:c:c:c:c:2:3)-[#6]-4=[#8]	O=C1S[C@@H](Nc2cccc3ccccc23)C(=O)N1c1ccccc1	ZINC01064855	ZINC
+331	[#7]-3(-[#6](=[#8])-c:1:c:c:c:c:c:1)-[#6](=[#7]-c:2:c:c:c:c:c:2)-[#16]-[#6](-[#1])(-[#1])-[#6]-3=[#8]	Cc1nc2cc(/N=C3/SCC(=O)N3C(=O)c3ccccc3)ccc2n1Cc1ccccc1	CHEMBL229834	ChEMBL
+332	[#7]-2(-c:1:c:c:c:c:c:1)-[#6](=[#8])-[#16]-[#6](-[#1])(-[#1])-[#6]-2=[#16]	O=C1SCC(=S)N1c1ccccc1	ZINC00987403	ZINC
+333	[#7]-1(-[#6](-[#1])-[#1])-[#6](=[#16])-[#7](-[#6]:[#6])-[#6](=[#7]-[#6]:[#6])-[#6]-1=[#7]-[#6]:[#6]	COc1ccc(/N=C2C(=N\c3ccc(OC)cc3)/N(c3ccc(OC)cc3)C(=S)N/2C)cc1	CHEMBL3196256	ChEMBL
+334	[#16]-1-[#6](=[#7]-[#7]-[#1])-[#16]-[#6](=[#7]-[#6]:[#6])-[#6]-1=[#7]-[#6]:[#6]	CN(C)c1ccc(NN=C2SC(=N\c3ccccc3)/C(=N/c3ccccc3)S2)cc1	CHEMBL1287868	ChEMBL
+335	[#6]-2(=[#8])-[#6](=[#6](-[#1])-c:1:c(:c:c:c(:c:1)-[F,Cl,Br,I])-[#8]-[#6](-[#1])-[#1])-[#7]=[#6](-[#16]-[#6](-[#1])-[#1])-[#16]-2	COc1ccc(Cl)cc1/C=C1\N=C(SC)SC1=O	ZINC00199454	ZINC
+336	[#6](-[#1])(-[#1])-[#16]-[#6](=[#16])-[#7](-[#1])-[#6](-[#1])(-[#1])-[#6]:[#6]	FC(F)(F)c1ccc(CSC(=S)NCc2ccncc2)cc1	CHEMBL3219994	ChEMBL
+337	c:1(:c(:c(:c(:c(:c:1-[#1])-[#1])-[#6](-[#1])-[#1])-[#7](-[#1])-[#6](=[#8])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6]:[#6])-[#1])-[#7](-[#1])-[#6](=[#8])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6]:[#6]	Cc1ccc(NC(=O)CCc2ccccc2)cc1NC(=O)CCc1ccccc1	ZINC01021223	ZINC
+338	c:1(:c(:c(:c(:c(:c:1-[#6](-[#1])-[#1])-[#1])-[Br])-[#1])-[#6](-[#1])-[#1])-[#7](-[#1])-[#6](=[#8])-[#7](-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1]	CCOC(=O)CCCNC(=O)Nc1c(C)cc(Br)cc1C	ZINC06594745	ZINC
+339	c:1-2:c(:c:c:c(:c:1-[#8]-[#6](-[#1])(-[#1])-[#7](-[#6]:[#6]-[#8]-[#6](-[#1])-[#1])-[#6]-2(-[#1])-[#1])-[#1])-[#1]	COc1ccccc1N1COc2ccc(F)cc2C1	ZINC00104601	ZINC
+340	c:1-2:c(:c(:c(:c(:c:1-[#8]-[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-[#6]-2(-[#1])-[#1])-[#1])-[#8])-[#8])-[#1]	c1cc2c(cc1C[NH+]1COc3cc4c(cc3C1)OCO4)OCO2	ZINC02469407	ZINC
+341	[#7](-[#1])(-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#6](-[#1])(-[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#1])-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1]	C[NH+]1CCN(CCNc2ccc(C3CCCC3)cc2)CC1	ZINC33646137	ZINC
+342	n:1:2:c:c:c(:c:c:1:c:c(:c:2-[#6](=[#8])-[#6]:[#6])-[#6]:[#6])-[#6](~[#8])~[#8]	COc1ccc(-c2cc3cc(C(=O)O)ccn3c2C(=O)c2ccccc2)cc1	CHEMBL1740225	ChEMBL
+343	c:1(:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#6](=[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#1])-[#6](-[#6;X4])(-[#6;X4])-[#7](-[#1])-[#6](=[#8])-[#7](-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])-[#6](-[#1])(-[#1])-[#6]:[#6]	C=C(C)c1cccc(C(C)(C)NC(=O)N2CCC(Cc3ccccc3)CC2)c1	ZINC02309038	ZINC
+344	[#6]-3(-[#1])(-n:1:c(:n:c(:c:1-[#1])-[#1])-[#1])-c:2:c(:c(:c(:c(:c:2-[#1])-[Br])-[#1])-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-c:4:c-3:c(:c(:c(:c:4-[#1])-[#1])-[#1])-[#1]	Brc1cc3c(cc1)CCc2c(cccc2)C3n4cncc4	WEHI-0092528	wehi
+345	[#6](=[#6](-[#1])-[#6](-[#1])(-[#1])-n:1:c(:n:c(:c:1-[#1])-[#1])-[#1])(-[#6]:[#6])-[#6]:[#6]	O=C(O)c1ccc2c(c1)/C(=C\Cn1ccnc1)c1ccccc1CO2	CHEMBL288420	ChEMBL
+346	c:1(:n:c(:c(-[#1]):s:1)-c:2:c:c:n:c:c:2)-[#7](-[#1])-[#6]:[#6]-[#6](-[#1])-[#1]	Cc1cccc(C)c1Nc1nc(-c2ccncc2)cs1	CHEMBL578799	ChEMBL
+347	c:1(:n:c(:c(-[#1]):s:1)-c:2:c:c:c:c:c:2)-[#6](-[#1])(-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7]-[#6](-[#1])(-[#1])-c:3:c:c:c:n:3-[#1]	CC1(CCC(C2=C1C=CC(=C2)C3=CSC(=N3)C4CCN(CC4)CC5=CC=CN5)(C)C)C	CID3250575	pubchem
+348	n:1(-[#1]):c(:c(-[#6](-[#1])-[#1]):c(:c:1-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1])-[#6](=[#8])-[#8]-[#6](-[#1])-[#1]	CCOC(=O)c1[nH]c2c(c1C)CCCC2	ZINC00081545	ZINC
+349	c:2(:n:c:1:c(:c(:c:c(:c:1-[#1])-[F,Cl,Br,I])-[#1]):n:2-[#1])-[#16]-[#6](-[#1])(-[#1])-[#6](=[#8])-[#7](-[#1])-[#6]:[#6]	Cc1cc(NC(=O)CSc2nc3cc(Cl)ccc3[nH]2)no1	CHEMBL1589545	ChEMBL
+350	c:1(:c(:c-2:c(:c(:c:1-[#8]-[#6](-[#1])-[#1])-[#1])-[#6]=[#6]-[#6](-[#1])-[#16]-2)-[#1])-[#8]-[#6](-[#1])-[#1]	COc1cc2c(cc1OC)C1=C(C3=CCC(=O)[C@@]3(C)CC1)[C@@H](C)S2	ZINC00384072	ZINC
+351	[#7]-1(-[#1])-[#6](=[#16])-[#6](-[#1])(-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#6](=[#6]-1-[#6]:[#6])-[#1]	Cc1ccc(C)c(C2=C[C@H](c3ccccc3)[C@H](C#N)C(=S)N2)c1	ZINC01031897	ZINC
+352	n:1:c(:c(:c(:c(:c:1-[#16;X2]-c:2:c:c:c:c:c:2-[#7](-[#1])-[#1])-[#6]#[#7])-c:3:c:c:c:c:c:3)-[#6]#[#7])-[#7](-[#1])-[#1]	N#Cc1c(N)nc(Sc2ccccc2N)c(C#N)c1-c1ccc(Cl)cc1	CHEMBL1983817	ChEMBL
+353	[#7]-,:2(-c:1:c:c:c(:c:c:1)-[#8]-[#6](-[#1])-[#1])-,:[#6](=[#8])-,:[#6](=,:[#6]-,:[#6](=,:[#7]-,:2)-n:3:c:n:c:c:3)-[#6]#[#7]	CC1=C(C(=O)N(N=C1N2C=NC3=CC=CC=C32)C4=CC=C(C=C4)OC)C#N	CID56694080	pubchem
+354	o:1:c(:c:c:2:c:1:c(:c(:c(:c:2-[#1])-[#8]-[#6](-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-[#6](~[#8])~[#8]	Cc1c(C(=O)[O-])oc2cc(OCc3ccccc3)c(OCc3ccccc3)cc12	ZINC04948719	ZINC
+355	[#6]#[#6]-[#6](=[#8])-[#6]#[#6]	C#C/C=C\CCCCCCCCCCCCCC/C=C\CCCC/C=C\CCCCC#CC(=O)C#CCCCCCC/C=C/[C@H](O)C#C	CHEMBL501303	ChEMBL
+356	c:2(:c:1:c(:c(:c(:c(:c:1:c(:c(:c:2-[#8]-[#1])-[#6]=[#8])-[#1])-[#1])-[#1])-[#1])-[#1])-[#7](-[#1])-[#1]	Cl.Nc1c(O)c(C(=O)O)cc2ccccc12	CHEMBL1970186	ChEMBL
+357	c:1(:c(:c(:[c;!H0,$(c-[#6;!H0;!H1])](:o:1))-[#1])-[#1])-[#6](=[#8])-[#7](-[#1])-[#7]=[#6;!H0,$([#6]-[#6;!H0!H1])]-c:2:c:c:c:c(:c:2)-[*]-[*]-[*]-c:3:c:c:c:o:3	COc1ccc(/C=N/NC(=O)c2ccco2)cc1CSCc1ccco1	ZINC00676314	ZINC
+358	[#16](=[#8])(=[#8])-[#7](-[#1])-c:1:c(:c(:c(:s:1)-[#6]-[#1])-[#6]-[#1])-[#6](=[#8])-[#7]-[#1]	CS(=O)(=O)Nc1sc2c(c1C(=O)NN1C(=O)C(Cl)C1c1c[nH]c3ccccc13)CCCC2	CHEMBL2299289	ChEMBL
+359	[#6](-[#1])(-[#1])-[#8]-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])-[#7](-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#8]-[#1])-[#6](-[#1])-[#1]	COc1ccccc1NCC(O)CO	CHEMBL2392191	ChEMBL
+360	[#6](-[#1])(-[#1])-[#8]-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])-[#7](-[#1])-[#6](-[#1])(-[#6]=[#8])-[#16]	COc1ccccc1NC1SC(=O)N(c2ccccc2)C1=O	CHEMBL1376562	ChEMBL
+361	n1nnnc2cccc12	N2(N=NC1=C(C=C(C1=N2)C(C)(C)C)C(C)(C)C)c3c(cccc3)C	WEHI-0005752	wehi
+362	c:1-,:2:c(-[#1]):s:c(:c:1-,:[#6](=[#8])-,:[#7]-,:[#7]=,:[#6]-,:2-[#7](-[#1])-[#1])-[#6]=[#8]	CCOC(=O)C1=C2C(=CS1)C(=NN(C2=O)C3=CC=CC=C3C)N	CID56692753	pubchem
+363	c:1-,:3:c(:c:2:c(:c:c:1-[Br]):o:c:c:2)-,:[#6](=,:[#6]-,:[#6](=[#8])-,:[#8]-,:3)-[#1]	C1CCC2=C(C1)C3=C4C=C(C(=O)OC4=C(C=C3O2)Br)C(=O)O	CID1224159	pubchem
+364	c:1-,:3:c(:c:c:c:c:1)-,:[#6](=,:[#6](-[#6](=[#8])-[#7](-[#1])-c:2:n:o:c:c:2-[Br])-,:[#6](=[#8])-,:[#8]-,:3)-[#1]	CC1=C(C(=NO1)NC(=O)C2=CC3=CC=CC=C3OC2=O)Br	CID2799296	pubchem
+365	c:1-,:2:c(:c:c(:c:c:1-[F,Cl,Br,I])-[F,Cl,Br,I])-,:[#6](=,:[#6](-[#6](=[#8])-[#7](-[#1])-[#1])-,:[#6](=[#7]-[#1])-,:[#8]-,:2)-[#1]	C1=C2C=C(C(=N)OC2=C(C=C1Br)Br)C(=O)N	CID695972	pubchem
+366	c:1-,:3:c(:c:c:c:c:1)-,:[#6](=,:[#6](-[#6](=[#8])-[#7](-[#1])-c:2:n:c(:c:s:2)-[#6]:[#16]:[#6]-[#1])-,:[#6](=[#8])-,:[#8]-,:3)-[#1]	C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)NC3=NC(=CS3)C4=CC=CS4	CID1122607	pubchem
+367	[#6](-[#1])(-[#1])-[#16;X2]-c:2:n:n:c:1-[#6]:[#6]-[#7]=[#6]-[#8]-c:1:n:2	CCCCSc1nnc2c(n1)OC=Nc1ccccc1-2	CHEMBL1580487	ChEMBL
+368	[#16](=[#8])(=[#8])(-c:1:c:n(-[#6](-[#1])-[#1]):c:n:1)-[#7](-[#1])-c:2:c:n(:n:c:2)-[#6](-[#1])(-[#1])-[#6]:[#6]-[#8]-[#6](-[#1])-[#1]	CC1=NC(=CN1C)S(=O)(=O)NC2=CN(N=C2)CC3=C(C(=CC=C3)OC)OC	CID4585162	pubchem
+369	c:1-2:c(:c(:c(:c(:c:1-[#8]-[#6](-[#1])(-[#1])-[#8]-2)-[#6](-[#1])(-[#1])-[#7]-3-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6]:[#6]-3)-[#1])-[#1])-[#1]	NS(=O)(=O)c1ccc2c(c1)CCN2Cc1cccc2c1OCO2	ZINC95430500	ZINC
+370	[#6](-[#1])(-[#1])-[#8]-[#6]:[#6]-[#6](-[#1])(-[#1])-[#7](-[#1])-c:2:c(:c(:c:1:n(:c(:n:c:1:c:2-[#1])-[#1])-[#6]-[#1])-[#1])-[#1]	CCCn1cnc2cc(NCc3ccccc3OCC)ccc21	CHEMBL1590229	ChEMBL
+372	[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-c:2:c:c:c:1:s:c(:n:c:1:c:2)-[#16]-[#6](-[#1])-[#1]	CN(C)c1ccc2sc(SCC(=O)c3ccccc3)nc2c1	ZINC00085788	ZINC
+373	c:1:2:c(:c(:c(:c(:c:1:c(:c(-[#1]):c(:c:2-[#1])-[#1])-[#6](-[#6](-[#1])-[#1])=[#7]-[#7](-[#1])-[#6](=[#16])-[#7](-[#1])-[#6]:[#6]:[#6])-[#1])-[#1])-[#1])-[#1]	C/C(=N/NC(=S)Nc1ccccc1)c1cccc2ccccc12	ZINC00254903	ZINC
+374	[#6]:1(:[#7]:[#6](:[#7]:[!#1]:[#7]:1)-c:2:c(:c(:c(:o:2)-[#1])-[#1])-[#1])-[#16]-[#6;X4]	Cc1ccc(NC(=O)CSc2nc(-c3ccco3)nc3cc(=O)[nH]n23)cc1	CHEMBL1592329	ChEMBL
+375	n:1:c(:n:c(:n:c:1-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#7](-[#6]-[#1])-[#6]=[#8]	CN(C)c1nc(N(C)C)nc(N2CC(=O)N(CCCl)C2=O)n1	ZINC00200250	ZINC
+376	c:1(:n:s:c(:n:1)-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7]-[#6](=[#8])-c:2:c:c:c:c:c:2-[#6](=[#8])-[#8]-[#1])-c:3:c:c:c:c:c:3	C1CN(CCN1C2=NC(=NS2)C3=CC=CC=C3)C(=O)C4=CC=CC=C4C(=O)O	CID2809278	pubchem
+377	n:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])-[#6](=[#8])-[#7](-[#1])-[#7]=[#6](-[#1])-c:2:c:c:c:c:c:2-[#8]-[#6](-[#1])(-[#1])-[#6](=[#8])-[#8]-[#1]	C1=CC=C(C(=C1)C=NNC(=O)C2=CC=CC=N2)OCC(=O)O	CID847585	pubchem
+378	[#6](-[#1])(-[#1])(-[#1])-[#6](-[#6](-[#1])(-[#1])-[#1])(-[#6](-[#1])(-[#1])-[#1])-c:1:c(:c(:c(:c(:c:1-[#8]-[#1])-[#6](-[#6](-[#1])(-[#1])-[#1])(-[#6](-[#1])(-[#1])-[#1])-[#6](-[#1])(-[#1])-[#1])-[#1])-[#6](-[#1])(-[#1])-c:2:c:c:c(:c(:c:2-[#1])-[#1])-[#8]-[#1])-[#1]	CC(C)(C)c1cc(Cc2ccc(O)c(O)c2)cc(C(C)(C)C)c1O	ZINC00254482	ZINC
+379	[#7](-[#1])(-[#1])-c:1:c(-[#7](-[#1])-[#1]):c(:c(-[#1]):c:2:n:o:n:c:1:2)-[#1]	Nc1ccc2nonc2c1N	ZINC00160421	ZINC
+381	[#7](-[#1])(-[#1])-c:1:c(:c(:c(:c(:c:1-[#7]=[#6]-2-[#6](=[#6]~[#6]~[#6]=[#6]-2)-[#1])-[#1])-[#1])-[#1])-[#1]	CC(C)(C)C1=CC(=Nc2ccccc2N)C=C(C(C)(C)C)C1=O	CHEMBL1569251	ChEMBL
+382	[#7](-[#1])(-[#1])-c:1:c(:c(:c(:c(:c:1-n:2:c:c:c:c:2)-[#1])-[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#1]	Cc1cc(N)c(-n2cc3c(c2-c2ccc(Br)cc2)c(=O)n(C)c(=O)n3C)cc1C	CHEMBL1476767	ChEMBL
+383	[#16]=[#6]-[#6](-[#6](-[#1])-[#1])=[#6](-[#6](-[#1])-[#1])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1]	C[N+]1(CCc2ccccc2)SC(=S)C2=C1CCCC2	ZINC05535267	ZINC
+384	[#6]-1:[#6]-[#8]-[#6]-2-[#6](-[#1])(-[#1])-[#6](=[#8])-[#8]-[#6]-1-2	COC(=O)C1=C(C2=CC=CC=C2C3=C1C4C(O3)CC(=O)O4)O	CID360582	pubchem
+386	[#8]=[#6]-[#6]-1=[#6](-[#16]-[#6](=[#6](-[#1])-[#6])-[#16]-1)-[#6]=[#8]	COC(=O)C1=C(C(=O)OC)SC(=CC#CC=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1	CHEMBL1968102	ChEMBL
+387	[#8]=[#6]-1-[#7]-[#7]-[#6](=[#7]-[#6]-1=[#6]-[#1])-[!#1]:[!#1]	O=C1NNC(c2ccccc2)=N/C1=C\c1ccccc1	CHEMBL1596016	ChEMBL
+388	[#8]=[#6]-[#6](-[#1])=[#6](-[#6]#[#7])-[#6]	CCN(CC)C(=O)C1CCC2C3CCC4N(C)C(=O)C=C(C#N)C4(C)C3CCC12C	CHEMBL310050	ChEMBL
+389	[#8](-[#1])-[#6](=[#8])-c:1:c(:c(:c(:c(:c:1-[#8]-[#1])-[#1])-c:2:c(-[#1]):c(:c(:o:2)-[#6](-[#1])=[#6](-[#6]#[#7])-c:3:n:c:c:n:3)-[#1])-[#1])-[#1]	N#C/C(=C\c1ccc(-c2ccc(C(=O)O)c(O)c2)o1)c1nc2ccccc2[nH]1	CHEMBL391867	ChEMBL
+390	c:1:c(:c:c:c:c:1)-[#7](-c:2:c:c:c:c:c:2)-[#7]=[#6](-[#1])-[#6]:3:[#6](:[#6](:[#6](:[!#1]:3)-c:4:c:c:c:c(:c:4)-[#6](=[#8])-[#8]-[#1])-[#1])-[#1]	C1=CC=C(C=C1)N(C2=CC=CC=C2)N=CC3=CC=C(O3)C4=CC(=CC=C4)C(=O)O	CID3101646	pubchem
+391	[#7](-[#1])(-[#1])-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-c:2:c(-[#1]):c(:c(-[#6](-[#1])-[#1]):o:2)-[#6]=[#8])-[#1])-[#1]	CCOC(=O)c1cc(-c2ccc(N)cc2)oc1C	ZINC00113368	ZINC
+392	[#8](-[#1])-[#6](=[#8])-c:1:c:c:c(:c:c:1)-[#7]-[#7]=[#6](-[#1])-[#6]:2:[#6](:[#6](:[#6](:[!#1]:2)-c:3:c:c:c:c:c:3)-[#1])-[#1]	O=C(O)c1ccc(N/N=C/c2ccc(-c3cccc(Cl)c3)o2)cc1	CHEMBL3199016	ChEMBL
+393	[#8](-[#1])-[#6](=[#8])-c:1:c:c:c:c(:c:1)-[#6]:[!#1]:[#6]-[#6]=[#7]-[#7](-[#1])-[#6](=[#8])-[#6](-[#1])(-[#1])-[#8]	Cc1ccc(OCC(=O)N/N=C\c2ccc(-c3cccc(C(=O)O)c3)o2)c(C)c1	CHEMBL3197798	ChEMBL
+394	[#8](-[#1])-[#6]:1:[#6](:[#6]:[!#1]:[#6](:[#7]:1)-[#7](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#6](=[#8])-[#8]	CCCCCCOC(=O)Cc1c(C)nc(N)nc1O	CHEMBL1894645	ChEMBL
+395	[#6]-1(=[!#6&!#1])-[#6](-[#7]=[#6]-[#16]-1)=[#8]	O=C1N=C(Oc2ccccc2)SC1=O	ZINC01568197	ZINC
+396	n2(-c:1:c:c:c:c:c:1)c(c(-[#1])c(c2-[#6]=[#7]-[#8]-[#1])-[#1])-[#1]	O/N=C\c1cccn1-c1ccc(Br)cc1	CHEMBL3211679	ChEMBL
+397	n2(-[#6](-[#1])-c:1:c(:c(:c:c(:c:1-[#1])-[#1])-[#1])-[#1])c(c(-[#1])c(c2-[#6]-[#1])-[#1])-[#6]-[#1]	Cc1ccc(C)n1Cc1ccc(-c2nnn(C(=O)N(C)C)n2)cc1	CHEMBL2376229	ChEMBL
+398	n1(-[#6](-[#1])-[#1])c(c(-[#6](=[#8])-[#6])c(c1-[#6]:[#6])-[#6])-[#6](-[#1])-[#1]	O=C1CCCc2c1c1c(n2CCc2ccccc2)-c2ccccc2C1=O	CHEMBL1957192	ChEMBL
+399	n1(-[#6])c(c(-[#1])c(c1-[#6](-[#1])=[#6](-[#6]#[#7])-c:2:n:c:c:s:2)-[#1])-[#1]	Cn1cccc1/C=C(/C#N)c1nc(-c2cccs2)cs1	ZINC03864948	ZINC
+400	n3(-c:1:c:c:c:c:c:1-[#7](-[#1])-[#16](=[#8])(=[#8])-c:2:c:c:c:s:2)c(c(-[#1])c(c3-[#1])-[#1])-[#1]	Cc1ccc(-n2cccc2)c(NS(=O)(=O)c2ccc(-c3ccno3)s2)c1	ZINC12369351	ZINC
+401	n2(-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])-[#6](=[#8])-[#7](-[#1])-[#6](-[#1])(-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#8]-[#6]:[#6])c(c(-[#1])c(c2-[#1])-[#1])-[#1]	CC1=C(C(=CC=C1)C)OCC(C)NC(=O)C2=CC=CC=C2N3C=CC=C3	CID3822597	pubchem
+402	c:1(:c:c:c:c:c:1)-[#7](-[#1])-[#6](=[#16])-[#7]-[#7](-[#1])-[#6](-[#1])=[#6](-[#1])-[#6]=[#8]	O=C(/C=C/NNC(=S)Nc1ccccc1)c1ccc(O)cc1	ZINC59381735	ZINC
+403	[#6]-1(-[#6](=[#8])-[#6](-[#1])(-[#1])-[#6]-[#6](-[#1])(-[#1])-[#6]-1=[#8])=[#6](-[#7]-[#1])-[#6]=[#8]	C=CCONC(C(=O)OC)=C1C(=O)CCCC1=O	ZINC71781458	ZINC
+404	[#7](-[#1])(-[#1])-[#6]-1=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#16]-[#6;X4]-[#16]-1	N#CC1=C(N)SC2(CCCCC2)SC1c1ccccc1	CHEMBL1505491	ChEMBL
+405	[#6](-[#1])(-[#1])-[#8]-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])-[#7](-[#1])-c:2:c:c:n:c:3:c(:c:c:c(:c:2:3)-[#8]-[#6](-[#1])-[#1])-[#8]-[#6](-[#1])-[#1]	COc1ccccc1Nc1cc(C(F)(F)F)nc2c(OC)ccc(OC)c12	ZINC04872936	ZINC
+406	[#6](-[#1])(-[#1])-[#8]-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-[#7](-[#1])-c:2:n:c(:c:s:2)-c:3:c:c:c(:c:c:3)-[#8]-[#6](-[#1])-[#1]	COc1ccc(-c2csc(Nc3cc(OC)ccc3OC)n2)cc1	CHEMBL1829651	ChEMBL
+407	[#6]~1~3~[#7](-[#6]:[#6])~[#6]~[#6]~[#6]~[#6]~1~[#6]~2~[#7]~[#6]~[#6]~[#6]~[#7+]~2~[#7]~3	Cc1cc(C)[n+]2nc3n(-c4ccccc4)c(C)cc(C)c-3c2n1	CHEMBL2094544	ChEMBL
+408	[#7]-3(-c:2:c:1:c:c:c:c:c:1:c:c:c:2)-[#7]=[#6](-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#6]-3=[#8]	CC1=NN(c2cccc3ccccc23)C(=O)C1	ZINC00262803	ZINC
+409	[#6]-1(=[#6;!H0,$([#6]-[#6;!H0;!H1]),$([#6]-[#6]=[#8])]-[#16]-[#6](-[#7;!H0,$([#7]-[#6;!H0]),$([#7]-[#6]:[#6])]-1)=[#7;!R])-[$([#6](-[#1])-[#1]),$([#6]:[#6])]	CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCCCCCCCCNC(=O)NCCCC[C@H](NC(=O)CC4=CSC(=N)[NH+]4C)C(=O)N[C@@H](Cc4cn(Cc5ccccc5)c[n+]4C)C(=O)NC4CC[NH+](C)CC4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F	CHEMBL3234445	ChEMBL
+410	n2(-[#6]:1:[!#1]:[#6]:[#6]:[#6]:[#6]:1)c(cc(c2-[#6;X4])-[#1])-[#6;X4]	Cc1ccc(C)n1-c1cc(-n2c(C)ccc2C)c2nc(N)nc(N)c2c1	CHEMBL3278301	ChEMBL
+411	c:1:c:c(:c(:c:c:1)-[#8]-[#1])-[#8]-[#1]	O=c1cc(-c2ccccc2)oc2cc(OCc3ccc(F)cc3)c(O)c(O)c12	CHEMBL3288714	ChEMBL
+412	[#6]-1(=[#6])-[#6](-[#7]=[#6]-[#16]-1)=[#8]	COC(=O)/C=C1\SC(N/N=C/c2ccccc2)=NC1=O	CHEMBL3209626	ChEMBL
+413	[#6]-1=[!#1]-[!#6&!#1]-[#6](-[#6]-1=[!#6&!#1;!R])=[#8]	CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=NNc1cccc(-c2cccc(C(=O)O)c2)c1O	CHEMBL3186485	ChEMBL
+414	[#6]-1(-[#6](-[#6]=[#6]-[!#6&!#1]-1)=[#6])=[!#6&!#1]	C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)C=O)[C@@H]1C/C=C1\C=COC1=O	CHEMBL3263019	ChEMBL
+415	[#6]-[#7]-1-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])(-[#1])-[#6]-1(-[#1])-[#1])-[#7]=[#6](-[#1])-[#6]:[!#1]	Clc1ccccc1/C=N/N1CCN(Cc2ccccc2)CC1	CHEMBL3302961	ChEMBL
+416	c:1-2:c(:c:c:c:c:1)-[#6](=[#8])-[#6;X4]-[#6]-2=[#8]	N#CC1=C(N)C2(C(=O)c3ccccc3C2=O)[C@@H](c2cccs2)[C@@H]2CCCC=C12	CHEMBL3286426	ChEMBL
+417	n1(-[#6])c(c(-[#1])c(c1-[#6]=[#7]-[#7])-[#1])-[#1]	O=[N+]([O-])c1ccc(-n2cccc2/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1	CHEMBL3209062	ChEMBL
+418	[#6]=!@[#6](-[!#1])-@[#6](=!@[!#6&!#1])-@[#6](=!@[#6])-[!#1]	CN(C)c1ccc(/C=C2\CC/C(=C\c3ccc(N(C)C)cc3[N+](=O)[O-])C2=O)c([N+](=O)[O-])c1	CHEMBL3289940	ChEMBL
+419	[#6](-[#6]#[#7])(-[#6]#[#7])-[#6](-[#7](-[#1])-[#1])=[#6]-[#6]#[#7]	N#CC1=C(N)C(C#N)(C#N)C(c2ccc(F)cc2)C=C1C1CC1	CHEMBL1985874	ChEMBL
+420	c:1-2:c(:c:c:c:c:1)-[#6](=[#8])-[#6](=[#6])-[#6]-2=[#8]	COc1cc(/C=C/C=C2C(=O)c3ccccc3C2=O)ccc1O	CHEMBL3275874	ChEMBL
+421	[#6]-,:1(=,:[!#1]-,:[!#1]=,:[!#1]-,:[#7](-,:[#6]-,:1=[#16])-[#1])-[#6]#[#7]	CCC1=C(NC(=S)C(=C1C)C#N)C	CID658169	pubchem
+422	c:1:c:c-2:c(:c:c:1)-[#6]-3-[#6](-[#6]-[#7]-2)-[#6]-[#6]=[#6]-3	COc1cccc([C@@H]2Nc3c(ccc(C(=O)O)c3C)[C@H]3C=CC[C@H]32)c1	CHEMBL3234780	ChEMBL
+423	c:1:c:2:c(:c:c:c:1):n:c:3:c(:c:2-[#7]):c:c:c:c:3	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(I)cc2nc2c(OCC(O)CO)cccc12.Cl	CHEMBL3277439	ChEMBL
+424	[#6]-1(=[#6])-[#6](=[#8])-[#7]-[#7]-[#6]-1=[#8]	O=C1NN(c2cccc(Cl)c2)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1	CHEMBL3235898	ChEMBL
+425	[#7](-[#1])(-[#1])-c:1:c(:c(:c(:s:1)-[!#1])-[!#1])-[#6]=[#8]	CCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)sc(N)c1C(=O)N1CCCCC1	CHEMBL3219398	ChEMBL
+426	[#7]-[#6]=!@[#6]-2-[#6](=[#8])-c:1:c:c:c:c:c:1-[!#6&!#1]-2	O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+]	CHEMBL2105023	ChEMBL
+427	c:1(:c(:c(:c(:c(:c:1-[#8]-[#1])-[F,Cl,Br,I])-[#1])-[F,Cl,Br,I])-[#1])-[#16](=[#8])(=[#8])-[#7]	NS(=O)(=O)c1cc(Cl)cc(Cl)c1O	CHEMBL2324869	ChEMBL
+428	[#6]-[#6](=[#16])-[#6]	Oc1cccc(C(=S)c2ccc(-c3ccccc3)s2)c1	CHEMBL3298166	ChEMBL
+429	c:1:c:c(:c:c:c:1-[#8]-[#1])-[#7](-[#1])-[#16](=[#8])=[#8]	CCC(C)NC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)Nc2ccc(O)cc2)c1	CHEMBL3288257	ChEMBL
+430	c:1(:c(:c(:c(:c(:c:1-[#1])-[#1])-[$([#8]),$([#7]),$([#6](-[#1])-[#1])])-[#1])-[#1])-[#7](-[#1])-[#1]	Nc1ccc(N2CCN(c3ccc4nc(-c5ccc6nc(-c7ccc(O)cc7)[nH]c6c5)[nH]c4c3)CC2)cc1	CHEMBL3290069	ChEMBL
+431	[c;!H0,$(c-[#6](-[#1])-[#1]),$(c-[#6]:[#6])]:1:c(:c(:c(:s:1)-[#7](-[#1])-[#6](=[#8])-[#6])-[#6](=[#8])-[#8])-[$([#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1),$([#6]:1:[#16]:[#6]:[#6]:[#6]:1)]	CCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)csc1NC(=O)c1ccccc1	CHEMBL2140412	ChEMBL
+432	[#7+]:1(:[#6]:[#6]:[!#1]:c:2:c:1:c(:[c;!H0,$(c-[#7])]:c:c:2)-[#1])-[$([#6](-[#1])(-[#1])-[#1]),$([#8;X1]),$([#6](-[#1])(-[#1])-[#6](-[#1])=[#6](-[#1])-[#1]),$([#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#8]-[#1]),$([#6](-[#1])(-[#1])-[#6](=[#8])-[#6]),$([#6](-[#1])(-[#1])-[#6](=[#8])-[#7](-[#1])-[#6]:[#6]),$([#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#1])]	COc1ccc2c(c1)c[n+](C)c1ccc(C)cc21.[Cl-]	CHEMBL3288329	ChEMBL
+433	c:1:c:c:c:c(:c:1-[#7&!H0;!H1,!$([#7]-[#6]=[#8])])-[#6](-[#6]:[#6])=[#8]	Nc1ccc(C(=O)O)cc1C(=O)c1ccccc1	CHEMBL3278360	ChEMBL
+434	[#7](-[#1])-[#7]=[#6](-[#6]#[#7])-[#6]=[!#6&!#1;!R]	CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2cccc(Cl)c2)no1	CHEMBL3260990	ChEMBL
+435	[#7](-c:1:c:c:c:c:c:1)-[#16](=[#8])(=[#8])-[#6]:2:[#6]:[#6]:[#6]:[#6]:3:[#7]:[$([#8]),$([#16])]:[#7]:[#6]:2:3	O=C1OC(=O)c2cc(NS(=O)(=O)c3cccc4nsnc34)cc3cccc1c23	CHEMBL2323397	ChEMBL
+436	[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#6](-[#1])=[#7]-[#7]-[$([#6](=[#8])-[#6](-[#1])(-[#1])-[#16]-[#6]:[#7]),$([#6](=[#8])-[#6](-[#1])(-[#1])-[!#1]:[!#1]:[#7]),$([#6](=[#8])-[#6]:[#6]-[#8]-[#1]),$([#6]:[#7]),$([#6](-[#1])(-[#1])-[#6](-[#1])-[#8]-[#1])])-[#1])-[#1]	C[N+](C)(C)c1ccc(/C=N/Nc2nc(Cl)c(C#N)c(Cl)c2Cl)cc1	CHEMBL3305919	ChEMBL
+437	[#7]-1-[#6](=[#16])-[#16]-[#6;X4]-[#6]-1=[#8]	O=C1NC(=S)SC1Cc1c[nH]c2ccccc12	CHEMBL3247556	ChEMBL
+438	[#7](-[#1])-[#7]=[#6]-[#6;!H0,$([#6]-[#6])]=[#6](-[#6])-!@[$([#7]),$([#8]-[#1])]	NC(=S)N/N=C1/C=C(Nc2ccccc2)C(Nc2ccccc2)=NC1=O	CHEMBL3262506	ChEMBL
+439	n2(-[#6]:1:[!#1]:[#6]:[#6]:[#6]:[#6]:1)c(cc(c2-[#6]:[#6])-[#1])-[#6;X4]	CC(=O)Oc1ccc(-n2c(-c3ccccc3)cc3c2CCc2ccccc2-3)cc1C(=O)O	CHEMBL3274938	ChEMBL
+440	s1ccc(c1)-[#8]-[#1]	O=[N+]([O-])c1cccc(/N=C/c2sc3ccccc3c2O)c1	CHEMBL3213986	ChEMBL
+441	[#6]-,:1(=,:[#6](-,:[#6](=[#8])-,:[#7]-,:[#6](=,:[#7]-,:1)-,:[!#6&!#1])-[#6]#[#7])-[#6]	CCOC1=CC=C(C=C1)C2=C(C(=O)N3CCSC3=N2)C#N	CID627043	pubchem
+442	[#6]-1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7]-[#6]-1=[#8])=[#7]	O=C1NC(=O)N(c2ccccc2)C(=O)/C1=N\Nc1ccc(Br)cc1	CHEMBL3199641	ChEMBL
+443	[#6](-[#1])(-[#1])-[#7]([#6]:[#6])~[#6][#6]=,:[#6]-[#6]~[#6][#7]	C/C=C1/CN(C)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cc4c(cc3OC)c3c5n4C[C@H]4C[C@@H](CC)[C@@H](NCC3)[C@@]5(C(=O)OC)C4)C[C@H]1[C@]2(CO)C(=O)OC	CHEMBL3286757	ChEMBL
+444	c:2:c:1:c:c:c:c-,:3:c:1:c(:c:c:2)-,:[#7]-,:[#6]=,:[#7]-,:3	C1=CC2=C3C(=C1)NC(=NC3=CC=C2)N	CID112416	pubchem
+445	c:2:c:1:c:c:c:c-3:c:1:c(:c:c:2)-[#7](-[#6;X4]-[#7]-3-[#1])-[#1]	c1cc2c3c(cccc3c1)NC(c1cnc[nH]1)N2	CHEMBL2271744	ChEMBL
+446	[#6]-[#6](=[#8])-[#6](-[#1])=[#6](-[#7](-[#1])-[#6])-[#6](=[#8])-[#8]-[#6]	CC(=O)/C=C1\Nc2ccccc2OC1=O	CHEMBL3196253	ChEMBL
+447	[#16]=[#6]-1-[#6]=,:[#6]-[!#6&!#1]-[#6]=,:[#6]-1	O=S=C1c2ccccc2S(=O)(=O)c2ccccc21	ZINC00339253	ZINC
+448	[#6](-[#6]#[#7])(-[#6]#[#7])-[#6](-[$([#6]#[#7]),$([#6]=[#7])])-[#6]#[#7]	CCOC1=C2[C@H](c3ccccc3)N(S(=O)(=O)c3ccc(C)cc3)[C@H](C(C)C)[C@H]2C(C#N)(C#N)C(C#N)(C#N)C1	CHEMBL2357719	ChEMBL
+449	c:1:2:c(:c(:c(:c(:c:1:c(:c(:c(:c:2-[#1])-[#8]-[#1])-[#6](=[#8])-[#7](-[#1])-[#7]=[#6])-[#1])-[#1])-[#1])-[#1])-[#1]	CC1=C/C(=N\NC(=O)c2cc3ccccc3cc2O)c2c(O)cccc2C1=O	CHEMBL3287482	ChEMBL
+450	[#8]=[#6]-c2c1nc(-[#6](-[#1])-[#1])cc(-[#8]-[#1])n1nc2	N#Cc1ccc(Cc2cc(O)n3ncc(C(=O)Nc4c[nH]c5ncccc45)c3n2)cc1	CHEMBL2387468	ChEMBL
+451	n:1:c(:n(:c(:c:1-c:2:c:c:c:c:c:2)-c:3:c:c:c:c:c:3)-[#1])-[#6]:[!#1]	O=C(O)c1ccc(-c2nc(-c3ccc(-c4ccc(-c5nc(-c6ccc(C(=O)O)cc6)[nH]c5-c5ccccc5)cc4)cc3)c(-c3ccccc3)[nH]2)cc1	CHEMBL3115909	ChEMBL
+452	[#6](-[#6]#[#7])(-[#6]#[#7])=[#6]-c:1:c:c:c:c:c:1	CC(=C(C#N)C#N)c1ccc(OCC(=O)O)c(Cl)c1Cl	CHEMBL3275787	ChEMBL
+453	c:1(:c:c:c:c:c:1-[#7](-[#1])-[#7]=[#6])-[#6](=[#8])-[#8]-[#1]	O=C(O)c1ccccc1N/N=C/C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1	CHEMBL3197935	ChEMBL
+454	[#7+]([#6]:[#6])=,:[#6]-[#6](-[#1])=[#6]-[#7](-[#6;X4])-[#6]	CC[N+]1=C(/C=C/N(C)C)c2cccc3cccc1c23	CHEMBL2094379	ChEMBL
+455	[#7](-[#1])(-[#1])-[#6]-1=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#6](=[#6](-[#7](-[#1])-[#1])-[#16]-1)-[#6]#[#7]	Cc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)o1	CHEMBL1581638	ChEMBL
+456	[#7]~[#6]:1:[#7]:[#7]:[#6](:[$([#7]),$([#6]-[#1]),$([#6]-[#7]-[#1])]:[$([#7]),$([#6]-[#7])]:1)-[$([#7]-[#1]),$([#8]-[#6](-[#1])-[#1])]	Nc1nc(N)c2nnc([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n2n1	CHEMBL3144056	ChEMBL
+457	[#6]-[#6]=[#6](-[F,Cl,Br,I])-[#6](=[#8])-[#6]	O=C1C(Cl)=CC(=NBr)C=C1Cl	CHEMBL3276934	ChEMBL
+458	[#6](-[#6]#[#7])(-[#6]#[#7])=[#7]-[#7](-[#1])-c:1:c:c:c:c:c:1	N#CC(C#N)=NNc1ccccc1Cl	CHEMBL2287693	ChEMBL
+459	[#6]-,:1(=,:[#6](-!@[#6](=[#8])-[#7]-[#6](-[#1])-[#1])-,:[#16]-,:[#6](-,:[#7]-,:1-,:[$([#6](-[#1])(-[#1])-[#6](-[#1])=[#6](-[#1])-[#1]),$([#6]:[#6])])=[#16])-,:[$([#7]-[#6](=[#8])-[#6]:[#6]),$([#7](-[#1])-[#1])]	C=CCN1C(=C(SC1=S)C(=O)NCC2CCCO2)N	CID658832	pubchem
+460	[#16]-1-[#6](=[#8])-[#7]-[#6](=[#8])-[#6]-1=[#6](-[#1])-[$([#6]-[#35]),$([#6]:[#6](-[#1]):[#6](-[F,Cl,Br,I]):[#6]:[#6]-[F,Cl,Br,I]),$([#6]:[#6](-[#1]):[#6](-[#1]):[#6]-[#16]-[#6](-[#1])-[#1]),$([#6]:[#6]:[#6]:[#6]:[#6]:[#6]:[#6]:[#6]:[#6]:[#6]-[#8]-[#6](-[#1])-[#1]),$([#6]:1:[#6](-[#6](-[#1])-[#1]):[#7](-[#6](-[#1])-[#1]):[#6](-[#6](-[#1])-[#1]):[#6]:1)]	CSc1ccc(/C=C2\SC(=O)N(C(C(=O)C3CC3)c3ccccc3F)C2=O)cc1	CHEMBL3120388	ChEMBL
+461	[#8]-,:1-,:[#6](-,:[#16]-,:c:2:c-,:1:c:c:c(:c:2)-,:[$([#7]),$([#8])])=[$([#8]),$([#16])]	CC1=C2C(=C(C(=C1Br)O)Br)SC(=O)O2	CID689491	pubchem
+462	[#7](-[#6](-[#1])-[#1])(-[#6](-[#1])-[#1])-c:1:c(:c(:c(:o:1)-[#6]=[#7]-[#7](-[#1])-[#6]=[!#6&!#1])-[#1])-[#1]	CN(C)c1ccc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)o1	CHEMBL3210583	ChEMBL
+463	c:1(:c:c:c:c:c:1)-[#6](-[#1])=!@[#6]-3-[#6](=[#8])-c:2:c:c:c:c:c:2-[#16]-3	CCCCOc1ccc(/C=C2/Sc3ccccc3C2=O)cc1	CHEMBL1537637	ChEMBL
+464	[#6]-1(-[#6](~[!#6&!#1]~[#6]-[!#6&!#1]-[#6]-1=[!#6&!#1])~[!#6&!#1])=[#6;!R]-[#1]	O=C1NC(=O)C(=Cc2ccc(Sc3nc4ccccc4[nH]3)o2)C(=O)N1	CHEMBL3287092	ChEMBL
+465	c:1:c:c(:c(:c:c:1)-[#6]=[#7]-[#7])-[#8]-[#1]	CCN1CCN(C(=S)N/N=C/c2ccccc2O)CC1	CHEMBL3286731	ChEMBL
+466	[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-c:1:c:c(:c(:[c;!H0,$(c-[#6](-[#1])-[#1]),$(c-[#8]-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1])](:c:1))-[#7])-[#1]	Nc1ccc(N2CCN(c3ccc4nc(-c5ccc6nc(-c7ccc(O)cc7)[nH]c6c5)[nH]c4c3)CC2)cc1	CHEMBL3290069	ChEMBL
+467	[n;!H0,$(n-[#6;!H0;!H1])]:1(c(c(c:2:c:1:c:c:c:c:2-[#1])-[#6;X4]-[#1])-[$([#6](-[#1])-[#1]),$([#6]=,:[!#6&!#1]),$([#6](-[#1])-[#7]),$([#6](-[#1])(-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#7](-[#1])-[#6](-[#1])-[#1])])	Cn1c2c(c3ccccc31)CC(O)CNC2=O	CHEMBL3291236	ChEMBL
+468	[!#6&!#1]=[#6]-1-[#6]=,:[#6]-[#6](=[!#6&!#1])-[#6]=,:[#6]-1	O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)c(O)c(O)c1C2=O	CHEMBL3289790	ChEMBL
+469	[#7;!R]=[#7]	Cn1c(=O)c2cccc(Cl)c2c(=O)n1CCCN=[N+]=[N-]	CHEMBL3290860	ChEMBL
+470	[#6]-[#6](=[!#6&!#1;!R])-[#6](=[!#6&!#1;!R])-[$([#6]),$([#16](=[#8])=[#8])]	Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CC[C@@H](O)[C@]2(C)O	CHEMBL3287734	ChEMBL
+471	[#7]-[#6;X4]-c:1:c:c:c:c:c:1-[#8]-[#1]	CN(C)c1ccc(C(Nc2nc3c(Cl)cccc3s2)c2c(O)ccc3ccccc23)cc1	CHEMBL3289923	ChEMBL
+472	c:1:c:c(:c:c:c:1-[#7](-[#6;X4])-[#6;X4])-[#6]=[#6]	CN(C)c1ccc(/C=C/C(=O)C2CCc3ccccc3C2=O)cc1	CHEMBL3289943	ChEMBL
+473	c:1:c:c(:c:c:c:1-[#8]-[#6;X4])-[#7;!H0,$([#7]-[#6;X4])]-[#6;X4]	C/N=C(\c1cccs1)N(C)c1ccc(OC)c(CSC2CCCC2)c1	CHEMBL3287822	ChEMBL
+474	[#7]-1-[#6](=[#16])-[#16]-[#6](=[#6])-[#6]-1=[#8]	O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1/SC(=S)N(NC(=O)c2cccnc2)C1=O	CHEMBL3288597	ChEMBL
+475	c:1(:c:c:c(:c:c:1)-[#6]=[#7]-[#7])-[#8]-[#1]	O=C(N/N=C/c1ccc(O)cc1O)c1cc(-c2ccc(Cl)cc2)n[nH]1	CHEMBL3287091	ChEMBL
+476	[#6]-1(=[#6])-[#6]=[#7]-[!#6&!#1]-[#6]-1=[#8]	C=CCn1c(=O)/c(=C2/Sc3ccccc3N2CC)s/c1=C1/C(=O)NN=C1C	CHEMBL3207742	ChEMBL
+477	c:1:c:c(:c:c:c:1-[#7](-[#6;X4])-[#6;X4])-[#6;X4]-[$([#8]-[#1]),$([#6]=[#6]-[#1]),$([#7]-[#6;X4])]	CC1C(=O)CC(c2ccc(Cl)cc2)N(C(=O)CN2CCN(C)CC2)C1c1ccc(N(C)C)cc1	CHEMBL3291145	ChEMBL
+478	[#8]=[#6]-2-[#6](=!@[#7]-[#7])-c:1:c:c:c:c:c:1-[#7]-2	CC(=O)N1C(=O)/C(=N\n2cnc3c(c(-c4ccc(Br)cc4)cn3-c3ccc(S(N)(=O)=O)cc3)c2=N)c2ccccc21	CHEMBL3298840	ChEMBL
+479	[#6](-[#1])-[#7](-[#6](-[#1])-[#1])-c:1:c(:c(:c(:[c;!H0,$(c-[#6](-[#1])-[#1])](:c:1-[#1]))-[#6&!H0;!H1,$([#6]-[#6;!H0])])-[#1])-[#1]	CC1C(=O)CC(c2ccc(Cl)cc2)N(C(=O)CN2CCN(C)CC2)C1c1ccc(N(C)C)cc1	CHEMBL3291145	ChEMBL