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rdkit/Code/ForceField/MMFF/test_data/MMFF94s_dative.smi
ptosco 8b17ef13fd - modified Code/GraphMol/AddHs.cpp so that hydrogens are not 
removed when the heavy atom they are connected to is not
  in its default valence state, while it has one of the
  acceptable valence states (otherwise it still has to be
  removed for sanitization purposes)
- updated the MMFF validation suite SMILES accordingly
2014-02-01 13:05:10 +01:00

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SMILES Name
Cc1nc2[nH+]c(N)nc(N)c2nc1C AMPTRB10
CC(=O)NC=C[S+2](=O)C1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(=C(C)COC(C)=O)C2C1 BEWCUB
Nc1ccc([S+2]([O-])([O-])[N-]c2cccc[nH+]2)cc1 BEWKUJ04
O=c1[nH]c(=O)n(C2CCCO2)cc1F BIPDEJ02
c1ccc2c(c1)Nc1ccccc1S2 BIYBIU10
CON=C(C(N)=O)c1csc(N)n1.CSC1=NNC(C)S1 BODKOU
N#Cc1cn(C2OC(CO)C(O)C2O)n2ccnc12 BUYTIY10
N#Cc1cnn2ccn(C3OC(CO)C(O)C3O)c12 BUYTOE10
CSCCC(NC=O)C(=O)NC(C(=O)O)C(C)C BUYXEY10
CN1CCOSC1=NC(=O)c1ccccc1 BYITOT02
CC([NH3+])C(=O)NCC(=O)NCC(=O)[O-] CALXES20
CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12)c1csc(N)n1 CEFMEN
CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O CEWVIJ10
NC(=S)NN=C(CCC(=O)O)C(=O)O CILDOQ
COC(=O)C1(NC(=O)c2ccccc2)CC1Cl CIMRUL10
CCOC(=O)c1c(C)nn2c1nnn2C CIPVOM
CCSC(=O)CNC(=O)c1ccccc1 CITNOI10
CCSC(=S)C(C)NC(=O)c1ccccc1 CITPEA10
O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1 CIVCEP02
CC1CC2C=CC(C)[S+2](=O)N2C(=O)O1 CIZFIA
CSC(=C(C#N)c1ccccc1)N(C)C CIZYEP
O=C1NCCN1c1ncc([N+](=O)[O-])s1 CIZZUG
CCOC(=O)C1(C(N)=O)CN1OC COBKIN01
CN(C)c1[nH+]cnc2[nH]c[nH+]c21 COJFIQ
Cc1cc([N-][S+2]([O-])([O-])c2ccc(N)cc2)no1 COKROJ
CN1C(=O)N(C)C2C3N(C)C(=O)N(C)C(=O)C3(F)C2(F)C1=O CONBAI
O=CNC(=S)[S-] CORWUB10
Cn1c2ccccc2sc1=O COSFAR
S=C([S-])NCCNC(=S)[S-] COSSEI
NNC(=S)Nc1ccc(Cl)cc1 COTMON
Cc1cc(C)nc(N[S+2]([O-])([O-])c2ccc(N)cc2)n1 COVXIU
CSC(=S)N=C(N)N COXZEU
NC(=O)C1(C(N)=O)CN1c1ccccc1 COYMOS
NN1C(=O)c2ccccc2C1=O COYNAF
CN[S+2]([O-])([O-])c1ccccc1-c1nnc(N)s1 COYVIV
CC(=NO)C(=NO)N1CC1C(N)=O CUDJAM
CC1(C)N=NC(=S)N1c1ccccc1 CUDPOG
CCOc1[nH]c(=O)c2c(c1C#N)CCCC2 CUGBEL
CC(=O)C(C)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] CUNVAI
CC1(C)NC(N)=NC(N)=[N+]1c1ccc(Cl)cc1 CYGUAN01
COc1cc(=N[S+2]([O-])([O-])c2ccc(N)cc2)[nH]c(C)n1 DABHAP
C=C1NC(=O)C(N)=C1C(C)=O DADLAV
C=C1OC(=N)C(N)=C1C(C)=O DADLEZ
CNN=Nc1ccc(C)cc1 DAFKIE
Nc1nonc1[N+](=O)[O-] DAFPUV
CN(C)C(=O)c1cccc(=O)n1O DAHBAP
CC12C(=O)NC(=O)N3CCCN4C=NC1C4C32 DAJXER
CC(=O)C1=C(C)NC([S-])=C(C#N)C1c1ccccc1[N+](=O)[O-] DAKBAS
O=C(O)CC1c2cc(Cl)ccc2C(=O)NN1c1ccc2snnc2c1 DAKDOI
Nc1ccc([S+2]([O-])([O-])c2ccc(N)cc2)cc1 DAPSUO03
CN=C1SCC2CSC(c3nc[nH]c3C)N12 DARDEF
CCN(CC)C(=P[Si](C)(C)C)N(C)C DARPOB10
Cc1cc(=S)n(-c2ccccc2)n1C DARXID
CCN1N=Nc2ccccc2C1O DARZEB
CN=[N+]([O-])C1=C(NC)C(F)(F)C1(F)F DAWXII
CN1C=C(C(N)=O)C(=O)N2CCCCC12 DECKUR
CC1(Cl)c2cc(Cl)cc(Cl)c2NC1=O DEDCIY
CC(C)(C)OC(=O)C#CN1C(=O)CC1CI DEDSIO
C[N+]([O-])=NNc1ccc(C(N)=O)cc1 DEFGIE
CC(=O)N1C(=O)N([N+](=O)[O-])C2C1N([N+](=O)[O-])C(=O)N2C(C)=O DEFLEF
CNc1nsc(N)[n+]1C DEFPUZ
CN(C)c1nnn(-c2ccccc2)c(=O)n1 DEFTUD
Cc1ccc(N[N+]2=NC(N(C)C)=NC2=O)cc1 DEFVAL
NC1=C(C(=S)S)CCC1 DEFYUI
Cc1ccc2c(c1)CN1CN2Cc2cc(C)ccc21 DEGRIQ
CN1C(=O)NC(=O)C12OC(=O)[N-]C2=O DEKRUG
NC(=O)c1ncn2c1nnn(CCCl)c2=O DEMBIG
CN(C)C1=[N+](N=C([O-])C(F)(F)F)C(=O)NC1(C)C DERZUV
CCOC(=O)c1ncsc1N DESWUT
C=C(N)C#N DESYOP
CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 DEWHOC
CC(O)C1C(=O)NC1c1ccccc1 DEXCIS
O=CNC(=O)c1ccn2c1NC(=O)CC2 DEXGIW
Nc1ncnc2c1ncn2C1C=CC(CO)O1 DHOADS01
CCN(CC)C(Cl)=NC(=O)C(Cl)(Cl)C(=O)Cl DICYOD
O=C(NC1C(=O)OC1Cc1ccc([N+](=O)[O-])cc1)c1cccc(O)c1O DIGLEK
CC(C)=C1C(=O)NC1OC(=O)C(C)(C)C DILCOQ
Cc1cc(=O)nc2n1C1OC(CO)C(O)C1O2 DIPDAH10
NC(=[NH2+])NC(N)=O DIVVEJ
CN(C)c1nc[nH+]c2[nH]cnc21 DIXJEZ
CC(O)C(O)C1CNc2[nH]c(N)[nH+]c(=O)c2[NH2+]1 DIYPOQ
O=C(N1CC1)N1CC1 DIYPUW
CC(=NO)C(=NO)n1cccc(C)c1=O DOCWUN
NC(=O)N1CC[S+2]1([O-])[O-] DOSNOO
S=CN(C=S)c1ccccc1 DOTNIJ
NC1=N[S+2]([O-])([O-])NC(=O)C1 DOTVEN
CSc1nc(N)oc(=O)c1C#N DOWDEY
C[NH+](C)NC(=O)C(F)(F)[N+](=O)[O-] DOZFON
O=[N+]([O-])Nc1nnc(N[N+](=O)[O-])[n-]1 DOZNIP
Cn1c(=O)n2n(c1=O)C1C=CC2C1 DUBNET
CC(=O)N1C=C[S+2]([O-])([O-])C=C1 DUJHEV
Nc1n[nH+]c(N)s1 DUKVAG
CSC(=C[N+](=O)[O-])Nc1ccccc1Cl DUPHEB
Cn1c2n[nH]nc2c(=O)[nH]c1=O DUVXIB
CON=C(Nc1nonc1N)C(Cl)(Cl)Cl DUWKUB
O=C(NO)C(=O)NO DUXTIZ
CC(=O)N1N=C([S+2](C)=O)SC1c1ccccc1 DUXWUO
CC(=O)N1N=C([S+2](C)=O)[S+2](=O)C1c1ccccc1 DUXXAV
CC(=O)N1N=C(C)C2C3C=CC(C3)P21 FACMIF
O=c1[nH][nH]c2ccccc21 FADMIG
CNc1nc[n+](C)c2c1[nH]c(=O)n2C FAHSUC
COc1nc(=O)[nH]c(OC)n1 FAJWIW
O=C1CCC(=O)N1Br FAMYUN
O=C1NC(=O)N[P+]([O-])([S-])N1 FAPLUD
CC(N)=NC(=S)[S-] FARWEA
NN=C(NN)NN FASGUB
COc1cccc(C(=O)N[P+]([O-])(N2CC2)N2CC2)c1 FATLIV
CC(C)(C)N(F)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-] FBATNB
CC(C)=C1C=CN(C)N=CC1=O FECXEQ
O=C1CCC([P+]([O-])(O)O)N1 FEGSEP
C=C1CC1C(N)=O FEHDAX
C=C=C1C(=O)NC1Cc1ccccc1 FEJJEJ
OCCNC(=S)c1ccco1 FELYIE
CC(=O)c1ccc(N(O)C(C)=O)cc1 FELYUQ
CNC(=O)c1noc(C)n1 FENHAH
CN(C)C12SCCN1C(=S)NC2(C)C FENJIR
CCC(C)(NC(=S)N(C)C)C1=NCCS1 FENJOX
O=C1N(CCS)C(=S)NC12CCCC2 FENJUD
CN(C)C(=P)N(C)C FENNUH
CC(C)(C)OC(=O)C1CCCN2C(=O)C(=[N+]=[N-])C(=O)N12 FENYIG
O=CN(C=O)C=O FESCAH
NC(=NOC(O)C(Cl)(Cl)Cl)c1ccccc1 FESMIZ
O=C1C2CC(O)C(O)C2C1N1C(=O)CCC1=O FETWOQ
CN1C(=O)NC(=NCl)C(Cl)(Cl)C1O FEVNUP
O=[N+]([O-])N1CCN([N+](=O)[O-])c2nonc21 FEYLUQ
[O-]C(=S)NNC([O-])=S FEZPOP
CC1=NNc2nc(-c3ccccc3)cc(=O)n2N1 FEZRUX
O=C(c1ccc([N+](=O)[O-])cc1)N1CCCCO1 FIBLIL
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C=CBr FIHXID
N#CC1=C(N)C(C#N)(C#N)CC(C#N)(C#N)C1 FIKJAK
S=c1[nH]c(-c2ccccc2)cs1 FIKZOO10
Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1 FILGEM
CCOC(=O)C1=C(N)C(C)(O)N=C1C FITGIY
C[n+]1cnc(N)c2[nH]cnc21 FITTIL
Cc1cn(C)cc(C(C)C(C#N)C(N)=S)c1=O FIVNUT
CCCCNC(=O)Nc1nsc2ccccc21 FIVRAD
CNC(=O)C12CC(C1)CN2C(C)=O FODTUN
NC(N)=Nc1nc(CSCCC(N)=N[S+2](N)([O-])[O-])cs1 FOGVIG01
CCCSc1nc2n(c(=S)n1)CCN2 FOHXEF
Cc1ccc(-c2sc(=O)n3c2SCC3=O)cc1 FOJPAV
CC(C)CC1NC(=O)C2CCN2C1=O FONCOA
CSc1nc(N)n(-c2c(C)cccc2C)n1 FORJUR
[S-][P+](N1CC1)(N1CC1)N1CCN=C1C(Cl)(Cl)Cl FOSDIA
CC1=NC(N)=NC(N)N1 FOVHUT
CC1CC(=O)NN=C1c1ccc(-n2cc[nH+]c2)cc1 FOVRUD
COc1ccc(Nc2nn3nnnc3[nH]c2=O)cc1 FOWPOW
Cn1cnc2c(ncn2C2OC(CO)C(O)C2O)c1=N FUCWIJ
Nc1nc2[nH]cnc2c(-[n+]2ccccc2)n1 FUCWOP
CC1(O)C(=O)NC(=O)NC1OO FUFDIT
Nc1nc[nH+]c2c(C3OC(CO)CC3O)n[nH]c21 FUGWIN
NC(=[NH2+])c1nc(N)n(C2OC(CO)C(O)C2O)n1 FULRAF
CON=C(C(=O)n1n[n+]([O-])c2ccccc21)c1csc(N)n1 FUPKOQ
CC1(C)NN(c2ccccc2)C1=O FUTCEC
CN(C)C(=[OH+])CCCC(=[OH+])N(C)C FUVMUE
CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1 FUVNEP
CN(C)c1cccc2cccc([NH+](C)C)c21 GADHEY
CCC(C(=O)O)N(O)C(C)=O GAHPIO
Cc1c2c(n3c1=CCCC3)=C(C)C(=O)O2 GAKGOO
Cc1no[n+]([O-])c1N GAVKOD
NC(=O)C(=O)NSSSNC(=O)C(N)=O GEHPUE
CCOC1=NC23CCCCC2(N=C(OCC)N3Cl)N1Cl GEHXEW
CN(C)C(F)=PC(F)(F)F GEJYOJ
Cc1c(CCO)sc[n+]1Cc1cnc(C)nc1N GESCIQ
O=C1C=CN(c2ccccc2)C1 GEWTAD
Cc1c(C(=O)NCCO)[n+]([O-])c2ccccc2[n+]1[O-] GEYWOW
[N-]=[N+]=Nc1ccc2[nH+]c(N)nc(N)c2c1 GIDMEL
NC(=O)NC(=O)Nc1ccn(C2CC(O)C(CO)O2)c(=O)n1 GIDTIW
Cc1cc(C)nc([N-][S+2]([O-])([O-])c2ccc(N)cc2)n1 GIFRAO
COC(=O)Cc1cc(=O)nc2sccn21 GINMUL
O=c1[nH]c(=O)n2c(=O)[nH]c(=O)n12 GOHVUU
Nc1nc2[nH]c[nH+]c2c(=O)[nH]1 GUANCH01
Oc1ccccc1C(=S)N1CCCCC1 HYTPRD01
Cc1csc(=S)n1-c1cccc(C)c1C JABGAU
CNc1ccc(C)cc1N=O JAKJOU
CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(N)=[NH2+])cc2)cc1 JAMREU
COC1C(Sc2ncccn2)=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(C(C)O)C12 JANDOR
O=C1C(=Cc2cccc([N+](=O)[O-])c2)N=C2SCCN12 JAPFAH
Nc1ncnc2nc(Cl)sc21 JATCOW
NC(N)=[NH+]c1nc(CSCCC(N)=N[S+2](N)([O-])[O-])cs1 JATLOF
CN(C)Nc1nc(CSCCC(N)=N[S+2](N)([O-])[O-])cs1 JATMEW
Cn1c2c(nc(N)[nH]c2=O)n(C2OC(CO)C(O)C2O)c1=O JAWJIA
NC(=S)c1ncn(C2OC(CO[S+2](N)([O-])[O-])C(O)C2O)n1 JAZVIP10
Nc1nc2c(ncn2C2OC(CO)C(O)C2O)c([S+2](N)([O-])[O-])n1 JAZZOZ10
[O-][P+]1(c2ccccc2)Nc2ccccc2N1 JEBFEB01
CNC(=O)ON(C(C)=O)C(=O)NC JECVUI
CN(C)C(=S)N=c1nc(N(C)C)sc(N(C)C)n1 JEFRAN
COc1nc(N)nc2c1ncn2C JEHCUU01
CC1(C)CC(=O)C(=CNO)C(=O)C1 JEVXIR
O=c1c(Cl)c2n3c(c(Cl)c(=O)n13)CSC2 JEWPIK
CN(C)c1ccc(N([S+2](C)([O-])[O-])[S+2](C)([O-])[O-])cc1 JEXREJ
Cc1noc2nsc(N)c12 JIGCIL
O=c1[nH]c(=O)n(C2CC(O)C(O)CO2)cc1I JIKHUG
CC1(C(F)(F)F)O[S+2]([O-])([O-])C=C1N1CCCCC1 JITMII
COC(N)=C(C#N)N=Cc1ccc(O)cc1 JIXBAT
CC1(C)C(=O)N2c3ccccc3SC21C KAKGOS
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C1CC1(Br)Br KAMCUW
CC1(C)OC2C(CO)OC(Nc3nc(Cl)nc4c(Cl)nc(Cl)nc34)C2O1 KANZOO
CC1=C2N=C(c3ccccc3)[S+2]([O-])([O-])N=C2N(C)N1 KATNAU
COc1oc(Nc2ccccc2)nc1C#N KEFJEK
CC1(C)O[P+]([O-])([O-])C=C1C(N)=O KEJFOU
CCc1nnc([N-][S+2]([O-])([O-])c2ccc(N)cc2)s1 KEMFAJ
[N-]=[N+]=Nc1nsnc1N KEWJIF
CSC(=NC(N)=N[N+](=O)[O-])N1CCCC1 KIBDII
ClP1Nc2ccccc2S1 KIGKIU
CC(C)(C)SC(C#N)=CN1CC=CCO1 KINKUN
CCOC1=NNC(=O)C2C3CC(C4c5ccccc5C43)C12 KINWEJ
CNC(=O)C1(C(=O)OC)CN1Cl KIRCOD
Nc1[nH+]cnc2c1ncn2CCOC[P+]([O-])([O-])O KITREK
N=C(SSC(C(F)(F)F)C(F)(F)F)C(N)=S KIYGAA
Nc1[nH][nH]c(=O)c1[N+](=O)[O-] KOBXOO
N#CC1=C(Nn2c(-c3ccccn3)nnc2-c2ccccn2)C(=O)C(Cl)=C(Cl)C1=O KOBZEG
CCC(I)C(=O)N1C(C)CCC1C KODFUE
CC1(Cn2ccnn2)C(C(=O)O)N2C(=O)CC2[S+2]1([O-])[O-] KOFNIC
Cn1c(N)c(N=O)c(=O)n(C)c1=O KOJZOY
CCO[P+]1([O-])NC(=NC#N)N(C)C1(C)C KOKMIG
ClC(Cl)(Cl)SN=C(c1ccccc1)N(SC(Cl)(Cl)Cl)SC(Cl)(Cl)Cl KOLCUJ
CN(C)C=CC=CC=[N+](C)C MAPMIP03
CCN(CC)C(=S)[S-] NAESCB01
CC1=C(C)O[P+]([O-])(N=C(N(C)C)N(C)C)O1 PHOSLB10
c1ccc(C2CN3CCSC3=N2)cc1 PIMTAZ01
CCOC(=NC(=O)OC)Nc1c[nH]c(=O)[nH]c1=O SABNOY
Cn1c(=O)ccn2c1nc(=O)n(C)c2=O SADXAW
CC(O)C1C(=O)N2C(C(=O)[O-])=C(SCCNC=N)CC12 SAHSOJ
CC(C)C1N[S+2](=O)C2C(=O)N(C)C(=O)C12 SALVEG
C=C1N(C)C(=S)N(C)[P+]1([S-])N(CC)CC SAMXUZ
O=c1cc[nH]c2c1cnn2C1CC(O)C(CO)O1 SANKEX10
CN1C(C(=O)Nc2ccccn2)=C([O-])c2ccccc2[S+2]1([O-])[O-] SECDAF
O=c1[nH]cnc2sc3c(c21)CCCC3 SEFRAW
CC(=S)N[P+]([S-])(OC(C)C)OC(C)C SEFYIL
NC(=S)NN=C(C(=O)[O-])c1ccccc1 SEGFIT
NC(=S)NN=C(C(=O)[O-])C(=O)O SEGNEX
COC(=O)C(C#N)=C1NN=NN1c1ccccc1 SEMXOX
FC(F)(F)C1(C(F)(F)F)N=C(Nc2ccccc2)SS1 SETLIM
COC(=S)[N-][N+]1=C(N(C)C)C(C)(C)NC1=O SEYWUO
O=C(O)CN(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[N+](=O)[O-] SICNUN
NC(=O)c1csc(C2C=CC(CO)O2)n1 SIZWUT
Cc1cc(N[S+2]([O-])([O-])c2ccc(N)cc2)no1 SLFNMB04
CN1NC(C)(C)n2cnc([N+](=O)[O-])c2C1=O SOGVOZ
CC(=O)N=c1sc([S+2](N)([O-])[O-])nn1C SOJNEK
CC1(C)C(C#N)N2C(=O)C(Br)(Br)C2[S+2]1=O SOMKIO
CCCN1CCC=C2c3nc(N)sc3CCC21 SONZIE
NC(N)=[S+2]([O-])[O-] SURDOX02
O=NN1CCN(N=O)c2nonc21 TAFKIU
O=C([O-])c1c[nH]c(=O)[nH]c1=O TAGVIG
CC(C)(C#N)N=NC(N)=O TAHMOE
Nc1cc[n+](Oc2ccc([N+](=O)[O-])cn2)cc1 TAJPUP
N#CC(C#N)c1ccc(N)cc1 TAPSAE
CNNc1ncnc2ncccc21 VABLIT
CC(=O)CCn1nc([N+](=O)[O-])nc1N1CC1 VACRUM
Nc1ccnn2c1nnc2C1OC(CO)C(O)C1O VAPZOB10
CSc1c2c3c(n1C)C(=O)C(=O)C(Cl)=C3NCC2 VATKAC
CC(NC(C)(C)C(C)(C)Br)=C([N+](=O)[O-])[N+](=O)[O-] VAWWAR
CCOCc1c[nH+]c(C)nc1N VAYKUB
Cn1cnc2c1C(N)=N[S+2]([O-])([O-])N2C VEDTED
[O-][S+2]1([O-])C=C(CCl)OC(N2CCOCC2)=N1 VEHZOX
CC(=O)[n+]1ccc(N(C)C)cc1 VEKMON
Cn1c(=O)nc(N)n1C1OC(CO)C(O)C1O VICGAP
Nc1nc2c(ncn2C2CC(O)C(CO)O2)c([S+2](N)=O)n1 VICGET
c1coc(CNc2nc[nH+]c3nc[nH]c32)c1 VICPOM
CC(C)(O)C(C)(C)n1cc2c(n1)nc[nH]c2=O VIGPEG
CC1(C)CC(=O)n2c3ccccc3nc2N1 VOBLAZ
Nc1cccc[n+]1C[PH+]([O-])[O-] VOJJIN
O=C(N[O-])C(=O)N[O-] VUWXUG
CC(=O)c1oc2ccccc2c1N VUXGOK
O=C1CCC(=O)N1I ZZZVCQ01
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