SMILE
stringlengths 1
100
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stringlengths 3
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|---|---|
CC(C)(C)C1CCC(CN)(CC(=O)O)C1 | [C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch1][Ring1][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Ring1][O] |
Cc1nc(C=CC(O)CC=CCCCC(C)C(O)C(C)C(=O)C(C)(C)C)cs1 | [C][C][=N][C][Branch2][Ring2][Branch1][C][=C][C][Branch1][C][O][C][C][=C][C][C][C][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][S][Ring2][Ring1][O] |
CNC1=NCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1 | [C][N][C][=N][C][C][N][Ring1][Branch1][C][C][=C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2] |
CC(=O)c1cc(C(=O)N2Cc3ccccc3OC3(CCOCC3)C2)cs1 | [C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][S][=C][S][Ring2][Ring1][#Branch1] |
CCCNC(=O)CCCNC(=O)C(O)C(C)(C)CO | [C][C][C][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O] |
CCOC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1 | [C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][Ring2] |
CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCN(CCO)CC1 | [C][C][O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2] |
COc1ccc(-c2ccc3c(c2)SC(=N)N2CCCN=C32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][C][=Branch1][C][=N][N][C][C][C][N][=C][Ring1][N][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] |
O=C(CNC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)OCC(=O)c1ccccc1 | [O][=C][Branch2][Ring2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring1][P][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCN1CCN(c2cc3[nH]c(C(=O)C4(C)CCC(NC(=O)OC)CC4)nc3cc2Cl)CC1 | [C][C][N][C][C][N][Branch2][Ring2][N][C][=C][C][NH1][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][C][C][Ring1][N][=N][C][=Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch1][Cl][C][C][Ring2][Ring1][=C] |
Cc1nc(C(=O)N2CC3(CC3)CC2CNc2ccc(C(F)(F)F)cn2)c(-c2ccccc2)s1 | [C][C][=N][C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][C][Ring1][#Branch1][C][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][S] |
CN(C)c1nc2ccc1CCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CCC2 | [C][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][=C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C][Ring2][Ring2][Ring1] |
CCCn1ncc2c(C(=O)Nc3n[nH]c(SC)n3)cc(C3CC3)nc21 | [C][C][C][N][N][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=N][NH1][C][Branch1][Ring1][S][C][=N][Ring1][#Branch1][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1] |
FC(F)(F)c1c(OC2CC(c3ccccc3)C2)ccn2c(CC3CC3)nnc12 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][Branch2][Ring1][C][O][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][=N][N][=C][Ring2][Ring1][Branch2][Ring1][=Branch2] |
CCN(CC)C(=O)CSc1ncnc2c1nnn2-c1ccc(F)cc1 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][S][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
CC(C)N(C(=O)C=Cc1cccc([N+](=O)[O-])c1)C(C)C | [C][C][Branch1][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][Branch1][C][C][C] |
Oc1ccc(Cl)cc1CNCc1ccncc1 | [O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1] |
[N-]=[N+]=NC1CC(n2cnc3c(N)ncnc32)OC1COP(=O)(O)O | [N-1][=N+1][=N][C][C][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][O][C][Ring1][#C][C][O][P][=Branch1][C][=O][Branch1][C][O][O] |
CCS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)CC(F)(F)F)cc21 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#C][Ring2][Ring1][Ring1] |
CC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)Cc1c[nH]c2ccccc12)c1ccc(F)cc1 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
N=C(NS(=O)(=O)c1ccc(Cl)s1)c1ccccc1 | [N][=C][Branch2][Ring1][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COc1ccccc1-c1nc(C#N)c(NCc2ccc(F)cc2)o1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][S] |
CC(C)C(CO)Nc1nc(SCc2ccccc2)nc2nc(N)sc12 | [C][C][Branch1][C][C][C][Branch1][Ring1][C][O][N][C][=N][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][N][=C][Branch1][C][N][S][C][Ring2][Ring1][C][=Ring1][=Branch1] |
Cc1cn2c(C=C3C(=O)N(C)c4ccc(Cl)cc43)c(C)nc2s1 | [C][C][=C][N][C][Branch2][Ring1][Branch2][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][N][=C][Branch1][C][C][N][=C][Ring2][Ring1][Ring1][S][Ring2][Ring1][=Branch1] |
O=C(c1cc2c(s1)CCC2)N1CCC(c2cnccn2)CC1 | [O][=C][Branch1][#C][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1][N][C][C][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] |
CCC1(C(=O)Nc2cc(CN3CCCC3C(F)(F)F)cc(C(F)(F)F)c2)CN(c2c(C)cccc2C)C(=O)C1C | [C][C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][=C][C][Branch1][P][C][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][Ring2][C][N][Branch1][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][C][Ring2][Ring2][Branch1][C] |
CC(C)C(C(=O)O)N1C(=O)C(=Cc2cccn2C)SC1=S | [C][C][Branch1][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][=Branch1][#Branch2][=C][C][=C][C][=C][N][Ring1][Branch1][C][S][C][Ring1][=N][=S] |
N=C(N)c1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)C2CC(=O)O)cc1 | [N][=C][Branch1][C][N][C][=C][C][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][Ring1][O][C][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][O] |
CCNCCOc1ccc2c(c1)C(=O)c1cc(OCCNCC)ccc1-2 | [C][C][N][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch1][O][C][C][N][C][C][=C][C][=C][Ring1][N][Ring1][P] |
CC(=O)OC1C2NC(=O)c3cc4c(cc3C2C(OC(C)=O)C(OC(C)=O)C1OC(C)=O)OCO4 | [C][C][=Branch1][C][=O][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring2][C][=C][Ring1][=Branch1][C][Ring1][O][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Ring2][Ring1][#Branch1][O][C][Branch1][C][C][=O][O][C][O][Ring2][Ring1][#Branch1] |
CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)C1CCCC1 | [C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1] |
Cc1cc(-c2ccccc2)nn1CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1 | [C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][O][C][C][O][C][=C][C][=C][Branch2][Ring1][S][C][C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][#Branch2] |
OCC#Cc1ccc(OCCCN2CCCCC2)cc1 | [O][C][C][#C][C][=C][C][=C][Branch1][=N][O][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][S] |
COc1ccc(C(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)CC2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch2][C][=N][C][Branch1][C][N][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][C][Ring1][#Branch2][=N][Ring1][#C][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=N][O][C] |
CCCc1cccc(-c2cc(NC(=O)C3CNC(=O)C3)nn2-c2ccc(OCc3ccccc3)cc2)c1 | [C][C][C][C][=C][C][=C][C][Branch2][Ring2][=N][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][Ring1][=Branch1][=N][N][Ring1][=C][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][=C][Ring2][Ring2][C] |
CC(C)n1cc(C(=O)NCC(CO)Cc2cccs2)cn1 | [C][C][Branch1][C][C][N][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][C][O][C][C][=C][C][=C][S][Ring1][Branch1][C][=N][Ring2][Ring1][C] |
COCCn1c(=O)c(-c2cccs2)nc2cnc(Oc3ccc(OC)cc3)nc21 | [C][O][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=C][N][=C][Branch1][=C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][=C][Ring1][#C][Ring2][Ring1][=Branch2] |
N#CC1=C(SCC(=O)Nc2cccc3cccnc23)NC(=O)C(C#N)C12CCCCC2 | [N][#C][C][=C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][Ring2][Ring1][Branch2][C][C][C][C][C][Ring1][=Branch1] |
CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl | [C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=N][N][Ring1][=Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl] |
CC(C)Cn1c(Br)nc2c1c(=O)n(CCC#N)c(=O)n2C | [C][C][Branch1][C][C][C][N][C][Branch1][C][Br][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][N][Ring1][N][C] |
CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(COC7OC(C)C(O)C(O)C7O)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C | [C][C][C][C][C][Branch1][Branch1][O][C][Ring1][=Branch1][O][C][C][C][C][C][C][=C][C][C][Branch2][Ring2][=Branch2][O][C][O][C][Branch2][Ring1][Branch1][C][O][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O][C][C][C][Ring2][Ring1][N][Branch1][C][C][C][Ring2][Ring1][P][C][C][C][Ring2][Ring2][Branch1][Branch1][C][C][C][Ring2][Ring2][=Branch2][C][Ring2][Ring2][=C][C] |
CN(C)CCOCc1nnc2n1CCN(c1cnccn1)CC2 | [C][N][Branch1][C][C][C][C][O][C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N] |
c1coc(CNc2nc(-c3ccncc3)cs2)c1 | [C][=C][O][C][Branch2][Ring1][Ring2][C][N][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][S][Ring1][O][=C][Ring2][Ring1][C] |
O=C(OC1CCCc2ncccc21)n1ccnc1 | [O][=C][Branch1][S][O][C][C][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][=C][N][=C][Ring1][Branch1] |
CC(C)(Br)C(N)=O | [C][C][Branch1][C][C][Branch1][C][Br][C][Branch1][C][N][=O] |
COc1cccc(Cn2c(=O)c(C)nc3cnc(N4CCN(C)CC4)nc32)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Ring2][C][N][C][=Branch1][C][=O][C][Branch1][C][C][=N][C][=C][N][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][N][=C][Ring1][=N][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch2] |
CN1C=C(Br)N(O)N1 | [C][N][C][=C][Branch1][C][Br][N][Branch1][C][O][N][Ring1][#Branch1] |
CC(C)OC(=O)C1=CN(C(=O)c2cccc(OCCN3CCN(C)CC3)c2)CC(C)(C)c2c1[nH]c1ccccc21 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][O][C][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring1][S][C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] |
CC(=O)NC(CC(C)C)C1NC(C(=O)O)CC1c1ccno1 | [C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][Branch2][C][=C][C][=N][O][Ring1][Branch1] |
CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(C)Cc3cccc(Cl)c3Cl)c2)CC1 | [C][C][N][C][C][N][Branch2][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=C][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][=N] |
NC(=O)c1nc(Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(N)cc1 | [N][C][=Branch1][C][=O][C][N][=C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][S][C][=Ring1][S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] |
Oc1n[n+](-c2c(Cl)cccc2Cl)no1 | [O][C][=N][N+1][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][=N][O][Ring1][=N] |
CS(=O)(=O)c1snnc1C1CCCN(Cc2ccncc2)C1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][S][N][=N][C][=Ring1][Branch1][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][=N] |
CC1(C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5C(O)CC43C)C2C1 | [C][C][Branch1][C][C][C][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C][=Branch2][Ring2][Ring2][=C][C][C][C][Branch1][C][C][C][C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2][C][Branch1][C][O][C][C][Ring1][#C][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][#Branch2][C][Ring2][Ring1][#C] |
CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCN(C2CCN(C(=O)CC)CC2)CC1 | [C][C][N][C][=Branch1][C][=O][N][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch2][C][C][Ring1][S] |
Cc1ccc(CNc2nc(N)nc3ccccc23)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=N][C][Branch1][C][N][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] |
O=C(NCCCn1cnc([N+](=O)[O-])n1)c1ccc(C(F)(F)F)nc1 | [O][=C][Branch2][Ring1][Ring1][N][C][C][C][N][C][=N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=N][Ring1][Branch2][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2] |
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(NC(C)C)nn3c2)c1F | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C][=Ring1][=N][=C][Ring2][Ring1][#Branch1][F] |
CCCN=C(S)N1CCC(NC(=O)c2cccc(C)c2)CC1 | [C][C][C][N][=C][Branch1][C][S][N][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Ring1][S] |
CCNC1CCc2c(OC)ccc(SC)c2C1 | [C][C][N][C][C][C][C][=C][Branch1][Ring1][O][C][C][=C][C][Branch1][Ring1][S][C][=C][Ring1][#Branch2][C][Ring1][=C] |
CC(C)CNS(=O)(=O)c1ccc(NC(=O)Cn2nc(-c3ccc(F)cc3)ccc2=O)cc1 | [C][C][Branch1][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Branch2] |
Cn1c(=O)c2nc(C3CCCCC3)[nH]c2n(C)c1=O | [C][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][NH1][C][=Ring1][O][N][Branch1][C][C][C][Ring1][P][=O] |
F[B-]1(F)n2cccc2C=C2C=CC=[N+]21 | [F][B-1][Branch1][C][F][N][C][=C][C][=C][Ring1][Branch1][C][=C][C][=C][C][=N+1][Ring1][Branch1][Ring1][=N] |
O=C(Nc1nnc(-c2ccco2)s1)c1ccccc1 | [O][=C][Branch2][Ring1][C][N][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][S][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CN1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)CC1 | [C][N][C][C][C][Branch2][Ring1][S][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][NH1][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch2] |
COc1cc(C=Nc2ccccn2)cc(OC)c1OC | [C][O][C][=C][C][Branch1][O][C][=N][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring1][S][O][C] |
O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12 | [O][=C][C][Branch1][C][O][=C][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][O][C][=C][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][S][Ring2][Ring1][Ring1] |
CCCCOC(=O)NC(CCC(=O)N1CCC2(CC1)CCN(c1ccncc1)C2)C(=O)O | [C][C][C][C][O][C][=Branch1][C][=O][N][C][Branch2][Ring1][P][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][=N][C][=Branch1][C][=O][O] |
COc1ccc2c(c1)C(c1ccc(N(C)C)cc1)C1CCCNC21 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][C][C][C][N][C][Ring2][Ring1][Ring1][Ring1][=Branch1] |
O=C(O)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)C1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 | [O][=C][Branch1][C][O][C][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] |
COc1ccccc1C=CC1CCCCN1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][C][C][C][C][N][Ring1][=Branch1] |
CCN1CCN(Cn2nc(Cc3ccccc3Nc3c(Cl)cccc3Cl)oc2=S)CC1 | [C][C][N][C][C][N][Branch2][Ring2][Ring2][C][N][N][=C][Branch2][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][O][C][Ring2][Ring1][Branch1][=S][C][C][Ring2][Ring1][=N] |
CC(C)CCSC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C | [C][C][Branch1][C][C][C][C][S][C][Branch1][C][C][C][C][C][C][C][C][C][=C][C][C][Branch1][C][O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring2][Ring1][Ring1][Ring1][S][C] |
CS(=O)(=O)c1ccc(OCC2CCN(CC3CC3)CC2)cc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][C] |
CC(NC(=O)c1cc(OCC(=O)NCCCCCN)cc(OS(=O)(=O)Cc2ccccc2)c1)c1ccccc1 | [C][C][Branch2][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=C][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][N][=C][C][Branch2][Ring1][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1cccc(NC(=O)C(C)n2cc([N+](=O)[O-])cn2)n1 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=N][Ring1][Branch2][=N][Ring2][Ring1][Ring1] |
CC1(C)C2C=C(CCNc3nc(N)c4ncn(C5OC(CO)C(O)C5O)c4n3)CC1C2 | [C][C][Branch1][C][C][C][C][=C][Branch2][Ring2][=Branch1][C][C][N][C][=N][C][Branch1][C][N][=C][N][=C][N][Branch1][S][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][Ring1][=C][=N][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][=N][C][Ring2][Ring1][N] |
CC(C)CCN1CC2C(CNC(=O)c3cc(Cl)cc(Cl)c3)C2C1 | [C][C][Branch1][C][C][C][C][N][C][C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][#C][C][Ring2][Ring1][C] |
CC(CC(C)(C)O)N=c1[nH][nH]c2cc(NC(O)=NC(C)c3ccccc3)ncc12 | [C][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][N][=C][NH1][NH1][C][=C][C][Branch2][Ring1][Ring1][N][C][Branch1][C][O][=N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring2][Ring1][Branch1][Ring2][Ring1][C] |
COc1cc(C(=O)NCCCNc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch2][O][C] |
NCCCCN(Cc1nccc2c1[nH]c1ccccc12)C1CCCc2cccnc21 | [N][C][C][C][C][N][Branch2][Ring1][Branch1][C][C][=N][C][=C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2] |
CCOC1=C2CN(S(=O)(=O)c3ccc(C)cc3)C(c3cccs3)CC2n2c(=O)n(-c3ccccc3)c(=O)n2C1 | [C][C][O][C][=C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring2][Ring1][Branch1][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=N][C][Ring2][Ring2][Ring2] |
NCc1ccc(Cl)cc1CNC(=O)C1CCCN1C(=O)C1(O)c2ccccc2-c2c1ccc[n+]2[O-] | [N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=C][C][=N+1][Ring1][=Branch1][O-1] |
CC1CCC(COc2ccc(F)cn2)CN1C(=O)c1c(F)cccc1-c1ncccn1 | [C][C][C][C][C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][N][Ring1][#C][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][=N][C][=C][C][=N][Ring1][=Branch1] |
COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OCc1ccncc1 | [C][O][C][=C][C][=N][C][=C][C][Branch2][Ring1][Branch1][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=N][N][Ring1][=N][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1] |
CC(C)(CO)CCl | [C][C][Branch1][C][C][Branch1][Ring1][C][O][C][Cl] |
O=C(Nc1ccc(Cl)cc1)C1CCCN(S(=O)(=O)c2c[nH]cn2)C1 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][NH1][C][=N][Ring1][Branch1][C][Ring1][=C] |
COc1ccc(C(=O)Nc2n[nH]c3ccc(-c4cn(Cc5ccccc5)nn4)cc23)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][=N][NH1][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][N][C][=C][Ring2][Ring1][Branch1][Ring2][Ring1][C][C][=C][Ring2][Ring1][=C][O][C] |
CCC=CC(CC)CCCC1(CC)CC(CC)C(CC(=O)O)OO1 | [C][C][C][=C][C][Branch1][Ring1][C][C][C][C][C][C][Branch1][Ring1][C][C][C][C][Branch1][Ring1][C][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][O][O][Ring1][=C] |
CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=O)Nc2ccc(OC)cc2)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=S][N][C][Ring1][Branch2][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C] |
CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(-c2ccc(OC)cc2OC)c(=O)c2c(C)c(C)sc21 | [C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][C][C][Branch1][C][C][=C][Branch1][C][C][S][C][=Ring1][#Branch1][Ring2][Ring1][#Branch1] |
COc1cccc(CNCCCNc2ccnc3cc(-c4cccc5ccccc45)ccc23)c1O | [C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][N][C][C][C][N][C][=C][C][=N][C][=C][C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][Ring1][S][=C][Ring2][Ring1][S][O] |
Cc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][O] |
CN1C2CCC1CC(NC(=O)c1cccc3ccccc13)C2 | [C][N][C][C][C][C][Ring1][Branch1][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][Ring2] |
COCCCNc1oc(-c2ccc(COc3ccc(Cl)cc3)o2)nc1C#N | [C][O][C][C][C][N][C][O][C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][=C][=N][C][=Ring2][Ring1][Ring1][C][#N] |
CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2ccc(CN(C)C)cc2)s1 | [C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=N][N][=C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][=C][Ring1][#Branch2][S][Ring1][#C] |
O=P1(O)OC(c2ccccc2)=Cc2ccc(Cl)cc21 | [O][=P][Branch1][C][O][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring2][Ring1][C] |
CCc1cc(-c2cc(C3CCC(O)CC3)n3ncnc(N)c23)cc(F)c1CO | [C][C][C][=C][C][Branch2][Ring1][=C][C][C][=C][Branch1][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][N][N][=C][N][=C][Branch1][C][N][C][=Ring1][P][Ring1][#Branch1][=C][C][Branch1][C][F][=C][Ring2][Ring1][Branch2][C][O] |
O=C(NCCNC1CCCCC1)c1ccco1 | [O][=C][Branch1][=N][N][C][C][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1] |
CC1=C2OC=C(C#N)c3ccc(C)c(c32)C(=O)C1=O | [C][C][=C][O][C][=C][Branch1][Ring1][C][#N][C][=C][C][=C][Branch1][C][C][C][=Branch1][=Branch1][=C][Ring1][#Branch1][Ring1][=N][C][=Branch1][C][=O][C][Ring1][P][=O] |
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