smiles
stringlengths 3
3.54k
|
|---|
COc1cc(NC2=[NH+]CCN2)c(Br)cc1Br |
CC[NH2+]CC(C(C)C)N(C)Cc1csc(C)n1 |
CCCOc1ccccc1Oc1ccc(C(C)O)c(Cl)c1 |
CCC[NH2+]C(Cc1ccc(Cl)cc1)Cc1sccc1Br |
CN1CC[NH2+]CC1C(=O)Nc1ccc(F)c(F)c1 |
COC(=O)c1ccc(COC(=O)CSc2ccc(Br)cc2)cc1 |
CC(C)(CO)SC1C[NH2+]C1 |
CCC1CCCCC1=Nc1ncccc1C |
Brc1cc(-c2ccc(OC3CC3)cc2)nc(C2CC2)n1 |
Cc1noc(C)c1C(=O)N1CCC(Cc2cnc(C[NH+](C)C)cn2)CC1 |
CCCCCCCCCC(C)(C)c1ccc(C2CCCC(=O)C2)c(O)c1 |
CC(C)Nc1ccc(C(=O)Nc2cccc(Cl)c2Cl)nn1 |
CCCc1[nH+]ccn1CC(C#N)(NC(C)C)C1CC1 |
CC1CNC(=O)N(CCC#N)C1=O |
CC1(C#N)CCCNC12CC2 |
CC(C)([NH2+]Cc1nc(Cc2ccccc2)no1)C1CC1 |
CCCCN(C)c1ccc(C(=O)NC(C)(C[NH3+])C(C)C)cc1 |
COC(=O)c1cc(Cl)ccc1NC(c1cccs1)C(C)C |
CCC[NH2+]C1CCCN(C(=O)c2c(C)cc(C)cc2C)C1 |
CSCCC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)[O-])cc2)CC1 |
C[NH+]=C(NCCC[NH+]1CCN(c2ncccn2)CC1)NCCSc1ccccc1 |
COc1cc(C)c(C)cc1-c1ccnc(N)c1C#N |
O=C([O-])C1C[NH2+]Cc2[nH]c3cnccc3c21 |
CS(=O)(=O)c1cc([N+](=O)[O-])c(N(Cc2ccccc2)C2CC2)s1 |
Cn1cncc1CCNC(=O)C(C)(C)c1ccccc1 |
CCC(C)N(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C)cc1C |
Cc1cc(C)c(C2[NH2+]CCc3sccc32)c(C)c1 |
Cc1ccc(C)c(OCCC(C[NH3+])c2ccc(F)cc2)c1 |
O=C([O-])C(CCSc1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1 |
CCOc1ncc(Nc2cc(C(C)(C)CC(=O)[O-])ccc2N(CC)C(CC)CC)cn1 |
Cc1nn(C)cc1C(=O)N1Cc2ccccc2NCCC2CCC(C1)[NH+]2C(C)C |
CC(=O)c1csc(N2C3CCC2CC3)n1 |
CS(=O)(=O)NC(=O)c1ccc(COc2cccc(-c3ccc(OCC4CC4)cn3)c2)cc1 |
C1CCCC([NH2+]CC2CC[NH+](C3CCCC3)C2)CCC1 |
CCc1ccccc1-c1cccc(C(C(N)=O)c2c(Cl)cccc2Cl)n1 |
CC[NH2+]C1CCC(C)(C)CC1OC1CC(C)CC(C)(C)C1 |
CCOC(=O)C(C#N)=Cc1ccc(OC(=O)c2cc(OCC)c(OCC)c(OCC)c2)c(OCC)c1 |
C[NH+](CC(=O)NC(=O)NCC(F)(F)F)Cc1ccccc1Br |
CCOc1ccccc1C(=O)N1CCC(N2C(=O)CNC2=O)CC1 |
COc1nc(Cl)ncc1Nc1ccccc1 |
CCOC(=O)C(CC)c1cnccc1C(F)(F)F |
C[NH2+]C(C)(CN1CCN2CCCC2C1)C(N)=O |
CN(C(=O)OC(C)(C)C)C(C[NH3+])c1ccncc1 |
CC(C)n1c(CO)nnc1-c1cc(Cl)cc([N+](=O)[O-])c1 |
CCN(CC)C(N)=[NH+]CC(C)(C)C1CCCC1 |
CCNc1cc(NC(C)CCCC(C)C)nc(SC)n1 |
CSc1ccccc1N1CCCN(c2c(C)cc(C)cc2C)C1 |
COc1ccccc1N1C(=O)SC(=Cc2cccc(C)c2)C1=O |
Cc1cccc(OCCC(C#N)c2cccc(N(C)C)c2)c1 |
CC(C)CC([NH3+])C(=O)NC(CC(=O)[O-])C(=O)NC(CCC[NH+]=C(N)N)C(=O)NCC(=O)[O-] |
CC(C)c1cc(Br)ccc1OCC(=O)Nc1ccc(N(C)C)cc1 |
O=C(NC1CCCC[NH2+]C1)c1cc(Cl)cc(Cl)c1 |
CCC[NH2+]C(COC)Cn1cc(-c2ccccc2)cn1 |
C[NH2+]C(CC1=CCCCC1)c1cc(Br)ccc1F |
CC(=O)NC12C[NH2+]CCC1C(c1ccccc1)N(C(=O)C1(c3ccc(Cl)cc3)CCCC1)C2 |
CC(C)[NH2+]Cc1cccn1Cc1nccn1C(F)F |
Cc1ccc(-c2cc(C(=O)NCC3(O)CCC3)on2)cc1 |
CCC(C(=O)[O-])N1C(=O)C(C)(C)Cc2ccc(N)cc21 |
CCc1nc(N(CC)C(CC)(P(=O)([O-])[O-])P(=O)([O-])[O-])c2c(CC)c(Br)sc2n1 |
COc1ccccc1OCCNC(=O)c1ccc(N2CC[NH+](C(C)C)CC2)cc1 |
CS(=O)(=O)N1CCCC1c1noc(CCC(=O)NC2CCCCCC2)n1 |
CCOC(=O)C1CCN(C(=O)Cc2csc3nc(C)c(-c4cc(C)n(-c5ccccc5Cl)n4)c(=O)n23)CC1 |
CCCCOc1cc(C(=O)CI)cc(OCCCC)c1OCCCC |
Cc1cc(C)cc(CC2(CBr)CC3CC3C2)c1 |
O=C([O-])C(=O)CCCCCOc1ccc(-c2ccccc2)cc1 |
C=CCCC(COC1CCCCO1)(c1ccccc1)c1ccccc1 |
CCCNC(=O)C(C)OC(=O)CNC(=O)c1cccc(Br)c1 |
CCN(C(=O)CN(c1c(F)cccc1F)S(C)(=O)=O)c1ccccc1 |
COc1cc(Cl)cc(C=O)c1OCCC1CCCC[NH+]1C |
CCc1nc(-c2ccoc2C)nc2c1C[NH2+]C2 |
C=CC(=CCCCC1(CO)CC[NH2+]CC1)C[NH3+] |
Cc1cc(C)c(C2(C)CC(C(=O)COc3ccccc3)C2)c(C)c1 |
C=CCC(CCCC)(CC(=C)O)OC(=O)C(C)(CC(C)C)C(C)C |
COc1ccc(-c2cccc(C(=O)NCCc3c(C)[nH]c4c(F)ccc(C)c34)c2)cc1 |
O=C([O-])c1ccn2c(-c3ccccc3)nc(Cl)c2c1 |
NNc1ccncc1C(=O)Nc1cc(Cl)ccc1F |
CC(C)CC(CO)n1cnc2c(Nc3ccccc3C(=O)[O-])ncnc21 |
Cc1cc(C)c(C#N)c(SC2=C(Nc3ccc(C(F)(F)F)cc3)C(=O)N(c3cc(Cl)ccc3C)C2=O)n1 |
CC[NH2+]Cc1ccc(COc2ccccc2OCC)s1 |
Cc1cc(F)c(C([NH3+])CC(=O)[O-])cc1Cl |
O=C(NCC[NH+]1CCN(c2ccccc2)CC1)c1ccc(-n2cnc3ccccc32)cc1 |
CCc1ccccc1NCc1cccc(C(=O)Nc2cccc(C)c2)c1 |
CC(=O)NNC(=O)C(C)(Cl)Cl |
COc1ccccc1C(=O)Nc1ccc(F)c(NC(=O)C(C)NC(=O)C2CC[NH+](C(C)C(=O)Nc3cc(C(=O)Nc4ccccc4)ccc3Cl)CC2)c1 |
Cc1ccsc1C=C1Oc2cc(OC(=O)C(C)C)ccc2C1=O |
COc1ccc2c(c1)C1(OC(CCn3cc(C(CO)c4ccccc4)nn3)C([Si](C)(C)O)C1C)C(=O)N2Cc1ccc(N2C(=O)COc3ccccc32)cc1 |
CCCC(CCO)[NH+]1CCCC(O)C1 |
CCS(=O)(=O)CCCC1(C[NH2+]C2CC2)CCCC1 |
O=C(NC1COc2ccccc2C1)N1CC[NH2+]CC1c1cccnc1 |
COc1ccc(COC2C(OCc3ccccc3)C(O)CC(=O)CC(O[Si](C)(C)C(C)(C)C)C2(C)C)cc1 |
NC(=O)C([NH2+]Cc1ccccc1)c1cccnc1 |
CC(O)(C1CCOC1)C1C2C[NH2+]C1C2 |
CC(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)NCc1ccco1 |
C[NH+](C)C1(c2ccc(F)cc2)CCC2(CC1)[NH2+]CCc1c2[nH]c2ccccc12 |
Cc1cc(C(=O)[O-])cc(C(=O)N2CCOC(C)(C)C2)c1 |
O=c1c(Cl)cn(Cc2ccccc2)c(=O)n1Cc1ccccc1 |
CCOCc1nc(NC)cc(N2CCCC(CC)C2)n1 |
O=C(Cn1cnc2c(cc(-c3ccccc3)n2-c2ccc(F)cc2)c1=O)c1ccccc1 |
OC(c1ccccc1)(c1cccc2ccccc12)C(F)(F)F |
Nc1c(N(Cc2ccco2)C(=O)COc2ccc3ccccc3c2)c(=O)[nH]c(=O)n1Cc1ccccc1 |