smiles
stringlengths 3
3.54k
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COc1cc(Nc2[nH]cnc(=O)c2Cl)cc(OC)c1 |
CCn1cc(C(=O)Nc2ccccc2C(=O)NCC[NH3+])cn1 |
CCOC(=O)c1cccc2nc(N)n(C)c12 |
Cc1cc(Cl)ccc1OCn1ccc(C(=O)Nc2cnn(COc3cccc(Cl)c3)c2)n1 |
CC(C)C(=O)Nc1nc(=O)c2ncn(C3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)c2[nH]1 |
CC(C)[NH2+]Cc1ccc(Cl)cc1-c1cc(F)cc(F)c1 |
C=C(COC(=O)C=CC)C(=O)OCC |
CCC(C)C([NH3+])C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)O |
O=C(NCC1CCCOC1)N1CC2COCC(C1)O2 |
CC(C)(C(NN)c1cccc(C2CCC2)c1)S(C)(=O)=O |
COCCN(CCOC)C(=O)N1CC[NH+](Cc2ccccc2)CC1 |
CC1C[NH2+]CCN1C(=O)NCC1CC(F)(F)C1 |
CCOC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)Cc3ccccc3Cl)CC2)c1 |
O=C(NCC(=O)N1CCCCC1)Nc1scnc1C1CC1 |
CC(C)(C)OC(=O)NCC[NH2+]Cc1cn(CCO)nn1 |
COc1ncc(S(=O)(=O)Nc2c[nH]c(C(F)(F)F)cc2=O)cc1Br |
CCCS(=O)(=O)NC1CCN(C(=O)C2=NN(c3ccccc3)C(=O)CC2)CC1 |
CNC(=O)C1CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1C(=O)c1nc2c(s1)C[NH2+]CC2 |
O=C(CN1CCN(c2ccc3c(c2)OCO3)C1=O)NCCC1=CCCCC1 |
O=C(CCCc1ccccc1Br)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)[O-])CCO3)cc1 |
c1cncc(-c2cc3oc4cc(-c5cccnc5)c5cnccc5c4c3c3ccncc23)c1 |
COc1ccc(CNc2nc(N)nc(C[NH+]3CCCCC3)n2)cc1 |
CC(NC(=O)N1CCCN(c2ccc(F)cc2)CC1)c1nc(C2CC2)no1 |
CCCCC(=O)NCC1([NH2+]C(C)c2ccccc2)CCOCC1 |
NC(=O)Cn1cc(NC(=O)C(F)(F)C(F)F)cn1 |
COc1cc(F)c(C(=O)C2COC(C)C2)c(F)c1 |
CC(C)CC(=O)NC(=S)Nc1ccc(C(=O)NC(C)C)cc1 |
COc1ccc2c(c1)C(c1cccs1)c1ccccc1O2 |
CCC(NC(=O)C1CCc2n[nH]nc2C1)C1CCCO1 |
Cc1ccc(-c2nnc(SCC(=O)NC(C)CCC(C)C)n2N)cc1 |
O=c1c2c(C(F)(F)F)cccc2oc2ccc3ccc(C(F)(F)F)cc3c12 |
Cc1cnc(N2C(=O)C(C)SC2c2ccc(F)cc2)s1 |
Brc1cnc2nc(CNc3nc4ccccc4o3)[nH]c2c1 |
COc1ccc(C2=NN(C3=[NH+]C(=O)CS3)C(c3cc4ccccc4nc3Cl)C2)cc1 |
O=C(NCCOc1ccc(Cl)cn1)C1CCS(=O)(=O)C1 |
Nc1cccc(CCSc2cccc(Nc3nc(Cl)ncc3Cl)c2)c1 |
CC(NC(=O)Nc1ccc(Br)c(C(=O)[O-])c1)c1nccs1 |
CN1Cc2c(NC(=O)N3CCOC4(CCC4)C3)cccc2C1=O |
O=C(CCn1c(N2CCCCC2)nc2ccccc2c1=O)Nc1ccc(Cl)cc1 |
CCc1nn(C)c(N(C)Cc2cnccn2)c1[N+](=O)[O-] |
Nc1nc(Br)c(Cl)cc1OC(F)(F)F |
CC(Sc1nc2ccccc2c(=O)n1C(C)C)C(=O)N1CCOCC1 |
C=c1nc2c(cc1C)=Nc1ccc(N(C)C)cc1N2 |
CCCCCCN(OC1C(OP(OCCC#N)N(C(C)C)C(C)C)C(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)OC1n1ccc(=O)[nH]c1=O)C(=O)CCCCCNC(=O)CCCCC1SCC2NC(=O)NC21 |
Cc1ccc(O)c(C(=O)Nc2ccc(C(=O)[O-])cc2C)c1 |
COc1cc(NC(=O)NC(Cc2ccccc2)C(=O)Nc2nnc(-c3ccc(N(C)C)cc3)s2)cc(OC)c1 |
Cc1cccc(CN(C(=O)C(F)(F)C(F)F)C2CC2)c1 |
O=C([O-])Nc1nnc(-c2cccc3cnncc23)s1 |
COc1ccc(-c2nnc3cc(C)n4nnnc4n23)cc1OC |
Cc1ccc(C(=O)NC2(CBr)CCC(C)CC2)c(Cl)c1 |
CC(C)(C)C(=O)OCC1OC(Oc2ccc(CCC(=O)OCc3ccccc3)cc2)C(O)C(OC(=O)C(C)(C)C)C1O |
[NH3+]CCn1cnc(C(=O)NCC2(O)CCC2)c1 |
CCCCCCCCN(OC(=O)c1ccccc1)C(=O)C=CC(=O)OC |
Cc1ccc(S(=O)(=O)CCCC(=O)N(Cc2ccccn2)c2nc3c(C)cccc3s2)cc1 |
COC1(C(NN)c2ccc(C)s2)CCC(C)(C)CC1 |
CCC(C=C1Sc2ccc(OC)cc2N1CC)=C(C#N)C(N)=O |
COc1cc(C=Nc2cc(Cl)c([O-])c(Cl)c2)ccc1N(CCCl)CCCl |
CC(C)C(NC(=O)NCCN(C)c1ccccc1)c1nc2ccccc2[nH]1 |
CCOC(=O)C1=CC2(CCC1S(=O)Cc1cccc(C)c1)OC(CO)C(CO)O2 |
CC(C)(C)N(C=O)C1C[NH2+]C2CCCCC2C1 |
NCC1(c2ccncc2)CCC[NH2+]1 |
COc1ccc(C2=NC(c3ccc(Cl)cc3)CN2[NH+]2CCN(C=O)CC2N2CC(c3ccc(Cl)cc3)[NH+]=C2c2ccc(OC)cc2OC(C)C)c(OC(C)C)c1 |
Cc1cccc(NC(N)=[NH+]CCC(=O)N2CCCCC2)c1 |
CC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O |
NC(=O)c1c(NC(=O)C=Cc2ccc(Cl)cc2)sc2c1CCC2 |
Cc1nn(C(C)(C)C)c(C)c1S(=O)(=O)Nc1ccc(Oc2ccc(F)cc2)nc1 |
CCC(C)C(CC(=O)c1cc2cccc(F)c2[nH]1)C(=O)N1CC2CC1CN2C(=O)c1nc2ccccc2[nH]1 |
C[NH2+]Cc1cnn(-c2cc(C)ncn2)c1-c1ccccc1 |
Cc1cccc(N2CCN(c3nccn4nc(-c5cccs5)cc34)CC2)c1 |
Cc1ccc2oc(=O)n(CCCCc3nnc(CCCCCC4SCC5NC(=O)NC54)o3)c2c1 |
CCOc1cc(C=C2NC(=O)N(Cc3cccc(C)c3)C2=O)c(Br)cc1OCc1cccc(C)c1 |
C[NH2+]CCNC(=O)CCCO[Si](C)(C)C(C)(C)C |
CC1CN(C(=O)CCCc2cccs2)CCO1 |
CCOC(=O)C([NH+]=CN(C)C)c1cc(C)c(OC)c(Br)c1 |
CN(CC1CCCCC1O)C(=O)c1coc(Br)c1 |
Cc1cc(C)cc(N(C(C)C(=O)[O-])S(=O)(=O)c2ccc(F)cc2)c1 |
CCCNC(=O)c1ccccc1NC(=O)C1CC(=O)N(c2ccc(C)cc2)C1 |
OC(C[NH+]1CCC2(C=Cc3ccccc3O2)CC1)c1ccc(F)cc1 |
Cc1cc2c(c(NC(=O)c3ccc(NS(=O)(=O)C(C)(C)C)cc3)c1)CCCC2 |
Cc1cc2ccccc2n1CC(=O)NC(C)c1cccc(Cl)c1 |
Cc1ccc(OCC(=O)NC(C(=O)[O-])C(C)O)c(C(C)(C)C)c1 |
COc1ccccc1CC(=O)N1CC2CC(C)CC(O)(c3ccccc3OC)C2C1 |
CC(=O)c1cc(C(=O)OC(C)c2nc3sc(C)c(C)c3c(=O)[nH]2)n(C)c1 |
CC(C)C(=O)N1CCC(CNC(=O)c2ccno2)CC1 |
Fc1ccc(N(c2ccc(F)cc2)c2ccc3cc(-c4ccc5c(-c6cccc7ccccc67)c6ccccc6c(-c6cccc7ccccc67)c5c4)ccc3c2)cc1 |
Cc1ccc(NC(=O)c2ccc(Br)nc2)nc1 |
Cc1nc(F)cc(F)c1C(F)F |
Cc1cc(C(=O)NC(C)C(=O)N2C(c3cccc(F)c3)CCC2C(C)(C)C#N)ccc1Cc1ccn[nH]c1=O |
[NH3+]Cc1cc2c(nc1SCc1ccccc1)CCCC2 |
Nc1ccc(C(=O)Nc2ccc(F)c(Br)c2)cc1Cl |
CNc1ccc(S(=O)(=O)N2CCSCC2C)c([N+](=O)[O-])c1 |
CC=CC[Si](C)(C)CC=CC |
C=C(C)COc1cc(C(C)=O)c2c(=O)c(C)c(-c3ccccc3)oc2c1 |
CCC(CC)(c1ccc(CNCCS(C)(=O)=O)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1 |
COCC1CCCN(C(C[NH3+])c2ccc(F)cc2Br)C1 |
O=C(N1CCC(O)(c2ccccc2CO)C1)C1(c2ccc(Cl)cc2)CC1 |
O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1c(F)cccc1Cl |
CC[NH2+]C1(C(=O)[O-])CCC(Sc2ccncn2)C1 |
C[NH+]1CC(=O)NC1NC(=O)Nc1cccc(Cl)c1 |
CCC(CCO)[NH2+]Cc1cn(C)nc1-c1ccncc1 |
Subsets and Splits