smiles stringlengths 7 778 |
|---|
O=C(Nc1nnc(S(=O)(=O)Nc2ccc3c4c(cccc24)CC3)s1)c1ccc(Cl)cc1 |
COC1=C(C=C2N(CCc3ccc(OC(C)C)cc3)c3ccc(C(F)(F)F)cc3C2(C)C)C(=O)C1=CC1=[N+](CCc2ccc(OC(C)C)cc2)c2ccc(C(F)(F)F)cc2C1(C)C |
c1ccn2c(C3CCCOC3)[nH+]cc2c1 |
CCOc1ccc(C(N)C2CCCCS2(=O)=O)cc1 |
CC(C(=O)Nc1ccc(OCc2ccccc2)cc1)[NH+](C)CC1CCCO1 |
COc1cc2c(cc1C=NNC(=O)c1cc3cc([N+](=O)[O-])ccc3o1)C(C)=CC(C)(C)N2C |
O=C(Oc1ccc(n2cnnn2)cc1)c1ccsc1 |
C[NH+](Cc1c(Cl)cc(c2ccccc2CCC(=O)[O-])cc1Cl)CC(O)C[NH2+]C(C)(C)CCCc1ccccc1 |
CCOc1ccc(C2=C(O)C(=O)N(c3ccccc3C#N)C2c2ccc(OCC(C)C)cc2)cc1 |
CC(=O)Oc1ccc2ccoc2c1 |
Cc1nc(c2cccc(Cl)c2)ncc1C[NH3+] |
Cc1ncn(C2(c3cccnc3)C=CC(=O)N2C)c1C |
Cc1cc(C[NH+](C)C(C)c2nnc(C)o2)no1 |
CC1CCCC(NC(=O)NC2C=CC(C(=O)[O-])C2)C1 |
O=C(NCCNC(=O)C12CC3CC(CC(C3)C1)C2)OCc1ccccc1 |
O=c1c(CCCCCCCc2ccncc2)cc2cccnc2n1c1cccc([N+](=O)[O-])c1 |
CCC(=O)CCCC(=O)c1ccc(CCC(C)=O)cc1 |
Brc1sccc1C[NH2+]C1CC1 |
C=C1NC(C)(c2cccc(Br)n2)CS(=O)(=O)N1C |
CC1CCCN1C(=O)NCCC#N |
CNC(=S)NC(C)C(=O)N1CCCCC1 |
CCC1(C(=O)NCCC2CCOC2)CC[NH2+]CC1 |
CCn1ccc(CNc2cc(I)ccc2Br)c1 |
Cc1ccc([N+](=O)[O-])cc1NC(=O)N1CC(C)(C)NC1=S |
NC(=O)CNC(=O)c1ccc(SC(F)(F)F)cc1 |
C=CN([NH+]=C(C)N)c1ccc(Nc2nccc(c3ccc(F)c(N)c3)n2)cc1 |
O=C(NCC1CSCCS1)c1cnccc1Cl |
COc1ccc(OC)c(C2=C(O)C(=O)N(c3cc(Cl)ccc3Cl)C2c2ccc(OC)c(OC)c2)c1 |
CC(=O)CNC(=O)C(Cc1ccccc1)C[NH+]1CCC2(c3cccc(O)c3)Cc3ccccc3CC2(C)C1 |
NC(=O)C(c1cccnc1)N(C(=O)c1ccccc1)C1CCc2cccc(F)c21 |
CCOC(=O)CCC(=O)Cc1cc(OC)cc(OC)c1 |
CCCC(=O)ONC(=O)c1ccc(N2CCC(=O)CC2)cc1 |
c1ccc2cc(n3ccc4c3ccc3c5ncccc5n(c5cccc(c6ccncc6)n5)c34)ccc2c1 |
Cc1cccc(Cl)c1c1cc(F)cc(F)c1F |
CN(C)c1ccc(N=Nc2ccc3ccccc3n2)cc1 |
CCOC(CC)OC1CC(O)(C(=O)COC(=O)CCC(=O)NC(C)OC(CC)OC2CC(O)(C(=O)COC(=O)CCC(=O)NC(C)OC(CC)OC3CC(O)(C(=O)COC(=O)CCC(=O)N(CO)NC(=O)OCC4c5ccccc5-c5ccccc54)Cc4c([O-])c5c(c([O-])c43)C(=O)c3c(OC)cccc3C5=O)Cc3c([O-])c4c(c([O-])c32)C(=O)c2c(OC)cccc2C4=O)Cc2c([O-])c3c(c([O-])c21)C(=O)c1c(OC)cccc1C3=O |
[NH3+]CCC1CCCC[NH+]1CCF |
c1ccc(c2cc(c3ccccc3)cc(c3ccc4c(c3)-c3ccccc3B3c5ccccc5-c5ccccc5N34)c2)cc1 |
CCC([NH3+])(CC)CNS(=O)(=O)c1c[nH+]c(C)[nH]1 |
Cn1c(=O)c2sccc2n2c(COC(=O)c3ccc(N4CCCCC4=O)cc3)nnc12 |
Cc1ccnn1c1ccc(C(=O)Nc2ccc(F)c(C(N)=O)c2)cc1 |
CCCCCCCCO[Si]1(OCCCCCCCC)n2c3nc4nc(nc5c6cc7ccccc7cc6c(nc6nc(nc2c2cc7ccccc7cc23)-c2cc3ccccc3cc2-6)n51)-c1cc2ccccc2cc1-4 |
CCn1c(=O)oc2cc(C([NH3+])c3ccccc3Cl)ccc21 |
O=C(CC[NH2+]Cc1cccc2[nH]ccc12)N1CCCCC1 |
CCCCC(CCCC)(CCCC)Cc1ccccc1 |
O=C(Nc1cnns1)C1CCc2nncn2C1 |
O=C(NCc1ccc(N2CCCC2)nc1)C1CCN(C(=O)c2cccc3ccccc23)CC1 |
CCC[NH2+]C1CC(CCSCC)Oc2cc(F)ccc21 |
CC(C)=CC[NH+]1CCCN(C(=O)NC2CCCCC2)CC1 |
COCc1cc(OC)c(C2=CSC3=CC(Br)NN32)c(OC)c1 |
COc1c(NC2=C(C)C(=NC(C)=O)C(=O)C=C2C)cc(C)c(N)c1C |
Cc1ccc(OCCCc2ccccc2)c(CC(C)[NH3+])c1 |
[NH3+]C(C(=O)N1CCC(Oc2ccc(F)cc2)CC1)c1ccccc1 |
[NH3+]CCc1c(=O)[nH][nH]c1c1cccc(Cl)c1 |
CCCc1cc2c(C)ccc(C)c2nc1NC |
CCc1ccc(C[NH2+]C2CC(C)CCC2C)cc1 |
C[NH2+]C(CC1CCCC1)c1cc(OC)c(OC)cc1Cl |
COc1cc(C2Nc3ccc(C(N)=[NH2+])cc3C3c4ccccc4CCC23)c(c2cccc(C(=O)[O-])c2)cc1O |
Cc1ccc(n2c(N)c(C(=O)NC(C)CCc3ccccc3)c3nc4ccccc4nc32)cc1C |
Cn1ccc(CCNc2ccc(Cl)cc2C#N)n1 |
CCN(c1cccc(N)c1)c1ccccc1C |
CC1CCC[NH+]1C1CCN(c2ccc(N3CCC4(CCN(OC(=O)OC(C)(C)C)CC4)C3=O)cc2)CC1 |
CCC=NC(=O)CC(C(=O)N=CCC)C(CC(=O)N=CCC)C(=O)N=CCC |
CCCCCCCC(=O)NCCCCCO |
N#CC1(CS(=O)(=O)N2CCOCC3(CCC3)C2)CC1 |
CC1N2C(=O)C(NC(=O)C(NC(=O)N3CCN(C)C3=O)c3ccccc3)C2SC1(C)C |
COc1ccc(Cc2nnc3cc(C)c(N)cn23)cc1 |
C[NH+]1CCC(NC(=O)C2([NH3+])C3CCCOC3C2(C)C)CC1 |
CC(C)S(=O)(=O)NCCn1cccc1 |
Cc1ccc(C=Cc2cc3ccccc3cc2C=Cc2ccc(C)cc2)cc1 |
Cc1ccc(C(=O)NC(C(=O)OCC(=O)N(C2CCCC2)C2CCS(=O)(=O)C2)C(C)C)cc1 |
COc1cc(NCCCC(C)(C)C#N)cc(OC)c1 |
CNC(NC(=O)Nc1c(C)cccc1Cl)=[NH+]C |
CC(C)(C)ONCc1ccc(C#N)s1 |
Oc1ccc(c2csc(Nc3ccccc3Cl)n2)cc1O |
Brc1ccc(OC2CCOC2)c(C[NH2+]C2CC2)c1 |
O=C(Nc1ccccc1C(=O)NCCN1C(=O)CSC1=O)c1cccs1 |
CCOc1ccccc1NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1 |
CCCCCC(C)NC(=O)CCC(=O)Nc1cccnc1 |
COCCn1cnnc1CCNC(=O)c1ccc(c2ccccc2F)cc1 |
CC([NH3+])c1nc(c2nc3cccc(Cl)c3s2)cs1 |
CC(=O)NCc1c(F)n(C)[nH]c1=O |
CCCCCCCCCCCOc1cnc(c2ccc(CCCCCCC)cc2)nc1 |
CCC(C)[NH2+]Cc1oc2ccc(C)cc2c1C1CC1 |
CCC(C)(CC[NH+](C(C)C)C(C)C)OOC(C)(CC)CC[NH+](C(C)C)C(C)C |
Cc1ccccc1CNC(=O)NCc1ccc(C(=O)N(C)C(C)C)cc1 |
CC(c1ccsc1)[NH+]1CCN(C(=O)NCCCn2ccnc2)CC1 |
O=C([O-])CCCn1c(=O)ccc2cc([N+](=O)[O-])ccc21 |
N#Cc1cccc(c2ccc(=O)n(Cc3cccc(c4ncc(OCC(O)CO)cn4)c3)n2)c1 |
COCC(Cl)CNC(=O)c1cc(C)ccc1F |
C1=Nc2cccc(C(Cc3ccccc3)N3CC[NH2+]CC3)c2C1 |
O=C(C1CCC(O)c2nn(Cc3ccc(Cl)nc3)c(=O)n21)N1CCC(F)(F)C1 |
O=C(Nc1nc(C(=O)N2CCN(c3ccccc3O)CC2)co1)c1ccccc1 |
CCNC(NC1CC=CC1)=[NH+]CCOc1ccc2c(c1)CCC(=O)N2 |
CCOC(=O)c1sc2c(c1C)c(=O)n(C1CC1)c(=O)n2CCOC |
CCC(C)(NC(=O)c1oc2c(Cl)cccc2c1C)C(=O)[O-] |
CN1CCC(N2CC[NH2+]CC2(C)C)C1 |
CCOC(=O)CCCn1cc(C(=O)Cc2ccc(N)c(O)c2)c2ccccc21 |
C=CC(C)(CCc1ccccc1)OCC(C)(C)C |
CC(Oc1ccc(Cl)cc1Cl)c1nc2cc(F)c(F)cc2[nH]1 |
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