rdkit/Code/GraphMol/DistGeomHelpers/test_data/cis_trans_cases.csv

1	C/12=C(/CC(C)(C)CC1=O)c3c([nH]nc3C)NC2c4ccc(cc4)N(C)C	mol_96	None	3.00	Scaffold_08	simscreen	0
2	C/12=C(/CC(C)(C)CC1=O)c3c([nH]nc3C)NC2c4ccc(cc4)OC	mol_97	None	22.00	Scaffold_08	simscreen	0
3	C/12=C(/CC(C)(C)CC1=O)c3c([n](nc3C)c4ccccc4)NC2c5ccc(cc5)N(C)C	mol_98	None	-3.00	Scaffold_08	simscreen	0
4	C/12=C(/CCCC1=O)c3c([nH]nc3C)NC2c4ccc(cc4)N(C)C	mol_100	None	5.00	Scaffold_08	simscreen	0
5	C/12=C(CSC1)\C(=O)[n]3c(N2)cc(n3)c4ccc[o]4	mol_106	None	30.00	Scaffold_10	simscreen	0
6	C/12=C(\C(=O)c3ccccc3N2)CC(C)(C)c4ccccc14	mol_117	None	16.00	Scaffold_00	simscreen	0
7	C/12=C(\CSC2)Nc3c(C1=O)c(C)n[n]3C	mol_132	None	11.00	Scaffold_08	simscreen	0
8	C/12=C(\CSC2)Nc3cc(n[n]3C1=O)c4ccccc4	mol_133	None	25.00	Scaffold_10	simscreen	0
9	C/12=C(\NC(N2)=O)NC(=O)NC1=O	mol_134	None	19.39	Scaffold_12	simscreen	0
10	C/12=C\C(=O)c3cc(OC(F)(F)F)ccc3N2C(=O)/C(CC(=O)OC)=C\1C(=O)OCC	mol_151	None	-40.07	Scaffold_00	simscreen	0
11	C/C(N1)=C(CCCC)/C(=O)[n]2nc(cc12)c3ccc[o]3	mol_221	None	10.00	Scaffold_10	simscreen	0
12	C12/C=C\C(C1)C(C(=O)O)C2C(=O)Nc3c(c(C(F)(F)F)n[n]3C)c4ccccc4	mol_235	None	28.00	Scaffold_08	simscreen	0
13	C12C(=O)N(C(=O)C1C3/C=C\C2C3)c4c(c(C(F)(F)F)n[n]4C)c5ccccc5	mol_280	None	21.00	Scaffold_08	simscreen	0
14	C1C/C=C\c2c([S](C)(=O)=O)[s]c(c12)NC(=O)Nc3cccc(c3)C(F)(F)F	mol_749	None	-21.55	Scaffold_04	simscreen	0
15	C1CC1c(cc23)n[n]3C(=O)/C=C(/C)N2	mol_922	None	8.00	Scaffold_10	simscreen	0
16	C1CC1c(cc23)n[n]3C(=O)/C=C(N2)/COC	mol_923	None	12.00	Scaffold_10	simscreen	0
17	C1CNC(C)CN1c(c(F)cc23)c(F)c3N(CC)/C=C(/C(=O)O)C2=O	mol_2674	None	17.21	Scaffold_00	simscreen	0
18	C1CNCCN1c(c(F)cc23)cc3N(CC)/C=C(/C(=O)O)C2=O	mol_2696	None	4.81	Scaffold_00	simscreen	0
19	C=CCC(=C(/C)N1)\C(=O)[n]2nc(cc12)c3ccc[o]3	mol_3283	None	14.00	Scaffold_10	simscreen	0
20	CC(/C1=O)=C(O)/Nc2[n](ncc12)c3ccccc3	mol_3419	None	10.00	Scaffold_08	simscreen	0
21	CC(=O)NC(/NC1=O)=N/c(c12)[n](C(C)=O)cn2	mol_3502	None	30.03	Scaffold_00	simscreen	50
22	CC(C)(C)c(cc1)ccc1c(cc23)n[n]3C(=O)/C(=C\N2)C(=O)OCC	mol_4473	None	20.00	Scaffold_10	simscreen	0
23	CC(C)(C)c(cc1)ccc1c(cc23)n[n]3C(=O)/C=C(N2)/c4ccccc4	mol_4474	None	4.00	Scaffold_10	simscreen	0
24	CC(C)(C)c(cc12)n[n]2C(=O)/C(=C\N1)C(=O)OCC	mol_4486	None	23.00	Scaffold_10	simscreen	0
25	CC(C)(C)c(cc12)n[n]2C(=O)/C=C(/C)N1	mol_4488	None	9.00	Scaffold_10	simscreen	0
26	CC(C)(C)c(cc12)n[n]2C(=O)/C=C(N1)/C(F)(F)F	mol_4489	None	60.96	Scaffold_10	simscreen	100
27	CC(C)(C)c(cc12)n[n]2C(=O)/C=C(N1)/COC	mol_4495	None	21.00	Scaffold_10	simscreen	0
28	CC(C)(C)c(cc12)n[n]2C(=O)/C=C(N1)/c3cc(C(F)(F)F)cc(c3)C(F)(F)F	mol_4503	None	62.56	Scaffold_10	simscreen	100
29	CC(C)(C)c(cc12)n[n]2C(=O)/C=C(N1)/c3ccccc3	mol_4517	None	13.00	Scaffold_10	simscreen	0
30	CC(CO1)N2/C=C\C(=O)c3c(C(=O)O)c(F)c(c1c23)N4CCN(C)CC4	mol_5547	None	-6.60	Scaffold_00	simscreen	0
31	CCCCC(=C(/N1)O)/C(=O)c(c12)cn[n]2c3ccccc3	mol_5895	None	10.00	Scaffold_08	simscreen	0
32	CCN1/C=C(C(=O)O)\C(=O)c(c1cc23)cc2OCO3	mol_6552	None	-9.41	Scaffold_00	simscreen	0
33	CCOC(=O)C(/C(=O)[n]1nc(C)cc12)=C/N2Cc3ccc(Cl)cc3Cl	mol_6614	None	20.00	Scaffold_10	simscreen	0
34	CCOC(=O)C(/C1=O)=C/N(c2cc(c3cc12)OCO3)Cc4cc5c(cc4Br)OCO5	mol_6616	None	16.78	Scaffold_00	simscreen	0
35	CCOC(=O)CN1C(=O)/C=C(/C)c(c12)c(C)n[n]2C	mol_6706	None	25.00	Scaffold_08	simscreen	0
36	CCOc(c1O)cc(/C=C(/C#N)C(N)=O)cc1CSc(c2)cccc2	mol_7022	None	27.57	Scaffold_00	simscreen	0
37	CN(C)CC(C1)CC[n]2c1c(c3ccccc23)C/4=C(/C(=O)NC4=O)c5c6ccccc6[n](C)c5	mol_7357	0.4000	74.60	Scaffold_00	simscreen	100
38	CN(C)CCC[n](c1ccccc12)cc2C(/C(=O)NC3=O)=C/3c4c[nH]c5ccccc45	mol_7429	0.9800	58.81	Scaffold_00	simscreen	100
39	CN(C)CCOc(cc1)ccc1C(/c(c2)cccc2)=C(/CC)c3ccccc3	mol_7461	None	38.97	Scaffold_00	simscreen	50
40	CN(C)CCOc(cc1)ccc1C(/c2ccc(O)cc2)=C(/CC)c3ccccc3	mol_7462	None	29.70	Scaffold_00	simscreen	0
41	CN(C)c(cc1)ccc1\C=C(/C#N)c(n2)c(C#N)c([n]3cccc3)[n]2c(c4)cccc4	mol_7562	None	15.00	Scaffold_08	simscreen	0
42	CN(C)c(cc1Cl)ccc1\C=C(/C#N)c(n2)c(C#N)c([n]3cccc3)[n]2c(c4)cccc4	mol_7567	None	10.00	Scaffold_08	simscreen	0
43	CN(C/C=C/c1ccc(Cl)cc1)Cc(ccc2)c(c2)N(CCO)[S](=O)(=O)c3ccc(cc3)OC	mol_7642	2.9000	90.55	Scaffold_00	simscreen	100
44	CN(C1=O)C(=O)N(C)c(c12)nc[n]2C/C=C(/C)Cl	mol_7667	None	-2.04	Scaffold_12	simscreen	0
45	COC(=O)/C=C/c(cc1O)c(O)cc1	mol_7933	None	33.68	Scaffold_00	simscreen	50
46	COc(c(O)c(c1)OC)cc1/C(=C(O)/C2=O)Oc3cc(O)cc(c23)O	mol_8353	None	13.00	Scaffold_00	simscreen	0
47	COc(c(OC)c(c1)OC)cc1/C=C(\C#N)c(n2)c(C#N)c([n]3cccc3)[n]2c(c4)cccc4	mol_8368	None	25.00	Scaffold_08	simscreen	0
48	COc(c12)ccc(OC)c2NC(/C(=O)O)=C\C1=O	mol_8720	None	17.00	Scaffold_00	simscreen	0
49	COc(c1O)cc(\C=C(/C#N)C(N)=O)cc1CSc(n2)[s]c3ccccc23	mol_8733	None	33.37	Scaffold_00	simscreen	50
50	COc(cc(c12)O)cc2OC(=C\C1=O)/c3ccc(O)cc3	mol_8787	None	17.00	Scaffold_00	simscreen	0
51	COc(cc1)c(OC)cc1/C=C(/C#N)c2cccnc2	mol_8803	None	17.56	Scaffold_00	simscreen	0
52	COc(cc1)ccc1C(=C2/C#N)\C=C(NC2=C(C#N)C#N)\c3ccc(OC)cc3O	mol_8874	None	-29.00	Scaffold_00	simscreen	0
53	COc1c(OC)c(OC)cc(c1)/C=C(/C#N)c2ccc[n]2C	mol_9350	None	15.00	Scaffold_00	simscreen	0
54	C[n](n1)ccc1NC(=O)C(/C#N)=C/c(cc2)ccc2Cl	mol_9948	None	23.00	Scaffold_00	simscreen	0
55	C[n](n1)ccc1NC(=O)C(/C#N)=C/c2[s]cc(c2)Br	mol_9949	None	20.00	Scaffold_00	simscreen	0
56	C\1=C(/c2ccccc2O)NC(=O)C(\C#N)=C/1c(ccc34)cc3OCO4	mol_10087	None	15.00	Scaffold_00	simscreen	0
57	C\1=C(N)\C(=O)N\N=C/1c([nH]2)nc3ncccc23	mol_10094	None	-15.25	Scaffold_00	simscreen	0
58	C\1=C(N)\C(=O)N\N=C/1c(n2)[n](C)c3ccncc23	mol_10095	None	9.81	Scaffold_00	simscreen	0
59	C\1=C\C(C)(C)Oc2c(C(=O)/C=C/c3ccccc3)c(O)c(c(c12)O)Cc4c(O)c(C(C)=O)c(O)c(C)c4O	mol_10107	4.5500	96.52	Scaffold_00	simscreen	100
60	C\C(=C(/C(=O)OCC)C1c2ccc(Cl)cc2)Nc3[n](ncc13)c4ccc(Cl)cc4	mol_10151	None	17.00	Scaffold_08	simscreen	0
61	C\C(Nc1[nH]ncc12)=C(/C(=O)OC)C2c3ccccc3	mol_10247	None	12.00	Scaffold_08	simscreen	0
62	C\C(Nc1[nH]ncc12)=C(/C(=O)OCC)C2c3ccc(Cl)cc3	mol_10248	None	13.00	Scaffold_08	simscreen	0
63	Cc(c1)cccc1C(N2)N/N=C2/c3cnccn3	mol_10666	None	1.77	Scaffold_00	simscreen	0
64	Cc(cc1)ccc1/C=C/c(cc23)ccc2[nH]c(n3)NC(=O)OCC	mol_10968	7.3500	64.94	Scaffold_01	simscreen	100
65	Cc(cc12)n[n]2C(=O)/C=C(N1)/C(F)(F)F	mol_11201	None	33.22	Scaffold_10	simscreen	50
66	Cc(cc12)n[n]2C(=O)/C=C(N1)/c3cc(C(F)(F)F)cc(c3)C(F)(F)F	mol_11207	None	12.40	Scaffold_10	simscreen	0
67	Cc(cc12)n[n]2C(=O)/C=C(N1)/c3ccccc3	mol_11215	None	8.00	Scaffold_10	simscreen	0
68	Cc(cc12)n[n]2C(=O)\C(C(=O)OCC)=C/N1Cc3cccc(c3)Cl	mol_11219	None	16.00	Scaffold_10	simscreen	0
69	Cc(n1)c([n]2ccccc12)C(=O)N/N=C\c3ccc(Cl)cc3	mol_11425	None	34.76	Scaffold_01	simscreen	50
70	Cc(n[n]1c2ccccc2)cc1NC(=O)/C(=C/3O)C(=O)N(CCC4)c5c4cccc35	mol_11554	None	19.00	Scaffold_08	simscreen	0
71	c12c(cc(Cl)c(c1)Cl)[n]3c(n2)S\C(C(=O)OC)=C/C3=O	mol_12443	None	7.00	Scaffold_00	simscreen	0
72	c12ccc(C(F)(F)F)cc1C(=O)C(=C\N2)/C(=O)O	mol_12551	None	7.65	Scaffold_00	simscreen	0
73	c12ccccc1c(c[nH]2)\C3=C(C(=O)NC3=O)/c4c[nH]c5ccccc45	mol_12795	None	3.50	Scaffold_00	simscreen	0
74	c12nc3ccccc3[n]1C(=O)\C=C(/S2)C(=O)O	mol_12915	None	23.00	Scaffold_00	simscreen	0
75	c1c(O)cc(O)cc1/C=C/c2cc(O)c(O)cc2	mol_13203	2.5800	80.28	Scaffold_00	simscreen	100
76	c1c(cc(Cl)cc1Cl)\C=C(C#N)/c2cccnc2	mol_13343	None	11.16	Scaffold_00	simscreen	0
77	c1c(cc(O)c(O)c1O)\C=C(/C#N)C(N)=C(C#N)C#N	mol_13346	1.4800	99.18	Scaffold_00	simscreen	100
78	c1c[nH]c2ccc(cc12)/C=C(/C#N)C(N)=C(C#N)C#N	mol_13378	None	-5.10	Scaffold_00	simscreen	0
79	c1cc(C(F)(F)F)ccc1/C=N/NC(=O)c(n2)c[n]3cc(C(F)(F)F)cc(c23)Cl	mol_13639	None	16.99	Scaffold_00	simscreen	0
80	c1cc(O)c(O)cc1/C=C(\C#N)C(=O)NCCCNC(=O)C(\C#N)=C\c2ccc(O)c(c2)O	mol_14410	0.3310	94.08	Scaffold_00	simscreen	100
81	c1cc(O)c(O)cc1\C=C(/C#N)C(N)=O	mol_14416	None	57.60	Scaffold_00	simscreen	100
82	c1cc(O)c(O)cc1\C=C(/C#N)C(N)=S	mol_14417	2.6400	88.27	Scaffold_00	simscreen	100
83	c1cc(O)ccc1/C(=C/O2)C(=O)c3c(O)cc(O)cc23	mol_14455	None	30.06	Scaffold_00	simscreen	50
84	c1cc(O)ccc1/C(=C/O2)C(=O)c3ccc(O)cc23	mol_14456	None	23.25	Scaffold_00	simscreen	0
85	c1cc(O)ccc1/C=C(/C#N)C(N)=C(C#N)C#N	mol_14457	None	6.74	Scaffold_00	simscreen	0
86	c1cc(OC)ccc1C(=O)/C=C/Nc(c23)ccc[n]3c(cn2)c4ccc(Cl)c(c4)Cl	mol_14582	None	1.91	Scaffold_01	simscreen	0
87	c1cccc(c1)CCCCNC(=O)C(/C#N)=C/c2ccc(O)c(c2)O	mol_16354	None	4.57	Scaffold_00	simscreen	0
88	c1cccc(c1)CCCNC(=O)C(/C#N)=C/c2ccc(O)c(c2)O	mol_16355	None	9.36	Scaffold_00	simscreen	0
89	c1cccc(c1)CNC(=O)C(/C#N)=C\c2ccc(O)c(c2)O	mol_16381	None	81.22	Scaffold_00	simscreen	100
90	c1cccc(c1)NC(=O)C(/C#N)=C/c2ccc(O)c(c2)O	mol_16549	None	31.32	Scaffold_00	simscreen	50
91	c1ccccc1N(c2ccccc23)C(=C\C3=O)/c4ccccc4	mol_17179	None	21.00	Scaffold_00	simscreen	0
92	c1ccccc1N/C(NC2=O)=C(/C(N2)=O)C(=O)Nc3ccccc3	mol_17180	None	22.94	Scaffold_12	simscreen	0
93	c1ccccc1[n](n2)c([n]3cccc3)c(C#N)c2/C(C#N)=C/c(ccc45)cc4OCO5	mol_17269	None	15.00	Scaffold_08	simscreen	0
94	c1ccccc1[n](nc2)c(c23)N/C(O)=C(C3=O)/c4ccccc4	mol_17271	None	None	Scaffold_08	simscreen	50
95	c1ccccc1c(c2cc([N+]([O-])=O)ccc23)c4[n]3\C=N/NC4=O	mol_17336	None	17.00	Scaffold_00	simscreen	0
96	c1ccccc1c(cc23)n[n]3C(=O)/C=C(N2)/c4ccccc4	mol_17364	None	46.00	Scaffold_10	simscreen	50
97	c1ccccc1c(cc23)n[n]3C(=O)\C=C(/N2)C(F)(F)F	mol_17369	None	40.00	Scaffold_10	simscreen	50
98	c1ccncc1C(N2)N/N=C2/c3cnccn3	mol_17477	None	7.29	Scaffold_00	simscreen	0