SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C(NCC(O)COCC1CC1)Nc1ccc2c(c1)COC2 | 1426348 | [O][=C][Branch1][#C][N][C][C][Branch1][C][O][C][O][C][C][C][C][Ring1][Ring1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1] | c18ccc2c(c1)COC2.C7C(O)C5.O=C34.C19CC1.N37.O56.C69.N48 |
COCC(C)NC(=O)NCC(C)Oc1ccccc1 | 1061434 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccc1.C4C7C.C8C5C.C23=O.CO4.N27.N38.O56 |
Cc1cnc(-c2cccc(NC(=O)NC(CCO)C3CC3)c2)o1 | 1103689 | [C][C][=C][N][=C][Branch2][Ring1][=N][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][Branch1][Ring2][C][C][O][C][C][C][Ring1][Ring1][=C][Ring1][P][O][Ring2][Ring1][=Branch1] | c19cccc7c1.Cc1cnc9o1.C68CCO.C45=O.C18CC1.N47.N56 |
COc1ccc(NC(=O)NCc2ccc3c(c2)OCO3)c(OC)c1 | 200424 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c1%10ccc2c(c1)OCO2.c16ccc9c7c1.C45=O.CO6.N49.N58.C8%10.O7C |
CC(C)NC(=O)c1ccc(NC(=O)NC(C)(CO)C2CC2)cc1 | 1277207 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][Ring1][C][O][C][C][C][Ring1][Ring1][C][=C][Ring1][P] | c19ccc8cc1.C7%10(C)CO.CC6C.C39=O.C45=O.C1%10CC1.N36.N48.N57 |
COc1ccc(NC(=O)CNc2ccc(C)cc2)cc1OC | 427244 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][O][C] | c14ccc7cc15.c18ccc(C)cc1.C3(=O)C6.CO4.N37.N68.O5C |
COc1ccc(Cl)cc1CN(C)C(=O)COc1ccccc1O | 1533692 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | c14ccc(Cl)cc17.c15ccccc1O.C2(=O)C3.N26C.CO4.C67.O35 |
Cc1nn(-c2ccccc2)c(C)c1CNC(=O)C1CCCC1 | 173651 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][N][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1] | Cc1nn7c(C)c16.c17ccccc1.C15CCCC1.C35=O.C46.N34 |
O=C(NCCNS(=O)(=O)c1cc(F)cc(F)c1)C1CC1 | 374451 | [O][=C][Branch2][Ring1][#Branch2][N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][C][C][Ring1][Ring1] | S5(=O)(=O)c1cc(F)cc(F)c1.O=C26.C3C4.C16CC1.N23.N45 |
CCn1cc(CNc2cc(C)cc3cccnc23)cn1 | 1437900 | [C][C][N][C][=C][Branch2][Ring1][Ring2][C][N][C][=C][C][Branch1][C][C][=C][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1][C][=N][Ring2][Ring1][C] | c15cc(C)cc2cccnc12.n16cc7cn1.CC6.C47.N45 |
CCOC(C)C(=O)Nc1c(N)cc(Cl)cc1Cl | 353315 | [C][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][N][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl] | c15c(N)cc(Cl)cc1Cl.C4(C)C2=O.CC3.O34.N25 |
Cc1nn(-c2ccccc2)c(N)c1SCC(C)C | 421407 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=C][Ring1][N][S][C][C][Branch1][C][C][C] | Cc1nn4c(N)c15.c14ccccc1.C3C(C)C.S35 |
CC(=O)c1cccc(OC(C)C(=O)N2CCc3ccccc3C2)c1 | 708462 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch2][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1] | N14CCc2ccccc2C1.c17cccc6c1.C5(C)C4=O.CC7=O.O56 |
CC(C)(CNC(=O)NCC1CC=CCC1)c1ccncc1 | 1427196 | [C][C][Branch1][C][C][Branch1][P][C][N][C][=Branch1][C][=O][N][C][C][C][C][=C][C][C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | C16CC=CCC1.c17ccncc1.CC7(C)C4.C23=O.N24.N35.C56 |
COC(=O)c1ccc(C)c(NC(=O)CCC(=O)N2CCOCC2)c1 | 173498 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c17ccc(C)c6c1.C4(=O)CCC5=O.N15CCOCC1.C37=O.CO3.N46 |
Cn1ncc2c1CCCC2NC(=O)NCCC1=CCCCC1 | 602420 | [C][N][N][=C][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1] | Cn1ncc2c1CCCC2N3.C5CC1=CCCCC1.C34=O.N45 |
CC(=O)Nc1cccc(C(=O)Nc2ncccc2C)c1 | 435053 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S] | c16cccc7c1.c15ncccc1C.CC3=O.C47=O.N36.N45 |
CCOc1ccccc1N1CC(C(=O)N(C)C)CC1=O | 635350 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][#Branch2][=O] | c14ccccc16.N16CC5CC1=O.C25=O.N2(C)C.CC3.O34 |
CNC(=O)CN1CCN(C(=O)CC(C)(C)c2ccccc2)CC1 | 911549 | [C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C] | N15CCN4CC1.C4(=O)CC6(C)C.c16ccccc1.C3(=O)C5.CN3 |
Cn1nc(CNC(=O)C2CC=CCC2)cc1-c1ccco1 | 1901873 | [C][N][N][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][C][=C][O][Ring1][Branch1] | Cn1nc6cc17.C15CC=CCC1.c17ccco1.C35=O.C46.N34 |
COC(=O)c1ccc(NS(=O)(=O)c2cccc(F)c2)cc1 | 149520 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring1][P] | S4(=O)(=O)c1cccc(F)c1.c16ccc5cc1.C36=O.CO3.N45 |
CCCNC(=O)CC(C#N)c1c[nH]c2ccccc12 | 1123525 | [C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][Ring1][C][#N][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c15c[nH]c2ccccc12.C3(=O)CC5C#N.CCC4.N34 |
CC1CN(C(=O)c2cccc3cn[nH]c23)CC(c2ccccc2)O1 | 917648 | [C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][#Branch1] | c15cccc2cn[nH]c12.CC1CN4CC6O1.c16ccccc1.C45=O |
COCCCn1nnnc1-c1ccc(OC)c(N)c1 | 564577 | [C][O][C][C][C][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][N][=C][Ring1][=Branch2] | c15ccc3c(N)c1.n14nnnc15.C2CC4.CO2.O3C |
CCn1nnc(NC(=O)c2ccc(Cl)cc2Cl)n1 | 36202 | [C][C][N][N][=N][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=N][Ring1][S] | c15ccc(Cl)cc1Cl.n16nnc4n1.C35=O.CC6.N34 |
Cc1nnc2ccc(NC3CCCN(c4ccccc4)C3=O)nn12 | 1225246 | [C][C][=N][N][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O][=N][N][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2] | Cc1nnc2ccc5nn12.C16CCCN7C1=O.c17ccccc1.N56 |
N#CCCN(C(=O)c1ccc2c(c1)OCO2)C1CCCC1 | 1936811 | [N][#C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1] | c16ccc2c(c1)OCO2.C15CCCC1.N#CCC4.N345.C36=O |
Cc1noc(C)c1CC(=O)NC(C)C1=CCCCC1 | 338571 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][C][C][C][Ring1][=Branch1] | C3(C)C1=CCCCC1.Cc1noc(C)c14.C4C2=O.N23 |
O=C1OCCC1CCN1CCc2ccc(Cl)cc2C1 | 1393853 | [O][=C][O][C][C][C][Ring1][Branch1][C][C][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][O] | N13CCc2ccc(Cl)cc2C1.O=C1OCCC14.C4C3 |
Cc1ccccc1N1CCN(CC(=O)NCc2ccco2)CC1 | 1520177 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][S] | Cc1ccccc16.N16CCN4CC1.c17ccco1.C4C3=O.N35.C57 |
CCN(CC)C(=O)CCC(=O)NC1CCC2(CC1)OCCO2 | 1296048 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | C17CCC2(CC1)OCCO2.C3(=O)CCC4=O.N356.CC5.C6C.N47 |
O=C1COc2cc(C(=O)NCC(O)c3ccco3)ccc2N1 | 1558790 | [O][=C][C][O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][Ring1][P][N][Ring2][Ring1][Branch1] | O=C1COc2cc6ccc2N1.c17ccco1.C5C7O.C46=O.N45 |
O=C(NCCCc1ccc(Cl)cc1)c1cscn1 | 1194428 | [O][=C][Branch1][S][N][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][S][C][=N][Ring1][Branch1] | c15ccc(Cl)cc1.c14cscn1.C3CC5.O=C24.N23 |
CN1CCC(NC(=O)c2cc3cc(C(F)(F)F)ccc3n2C)C1=O | 1022072 | [C][N][C][C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N][Ring1][=N][C][C][Ring2][Ring1][=Branch1][=O] | c16cc2cc7ccc2n1C.CN1CCC5C1=O.C7(F)(F)F.C46=O.N45 |
O=C(Nc1ccc(Cl)cc1)C1CC(=O)N(c2ccccc2F)C1 | 1762670 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=N] | c14ccc(Cl)cc1.C15CC(=O)N6C1.c16ccccc1F.O=C35.N34 |
Cc1ccc(CNC(=O)Nc2cnn(CC(N)=O)c2)n1C | 883836 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Ring1][=Branch2][N][Ring2][Ring1][Ring1][C] | Cc1ccc8n1C.c16cnn7c1.C7C(N)=O.C34=O.C58.N35.N46 |
O=C(Cc1ccc(NC(=O)c2ccco2)cc1)NCC(F)(F)F | 589175 | [O][=C][Branch2][Ring1][Branch2][C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C][N][C][C][Branch1][C][F][Branch1][C][F][F] | c18ccc6cc1.c17ccco1.C5C(F)(F)F.O=C3C8.C47=O.N46.N35 |
COC(=O)c1cc2cc(Br)ccc2oc1=O | 11782 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][Ring1][O][=O] | c14cc2cc(Br)ccc2oc1=O.C34=O.CO3 |
Cc1occc1C(=O)Nc1cccc(N2CCCC2)c1 | 627880 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O] | c14cccc5c1.Cc1occc16.N15CCCC1.C36=O.N34 |
COc1ccc(NC(=O)c2c(-c3ccccc3)noc2C)cc1 | 3479 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][C][=Ring1][O][C][C][=C][Ring2][Ring1][Branch1] | c15ccc6cc1.c17c8noc1C.c18ccccc1.C47=O.CO5.N46 |
COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc(OC)no2)c1 | 1399207 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=N][O][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | c19ccc%10c7c1.c18cc6no1.C39=O.C4%10=O.C58=O.CO3.O4C.N57.O6C |
Cc1cccc(OS(=O)(=O)c2cccc(C#N)c2)c1C | 343119 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][Ring2][Ring1][C][C] | O3S(=O)(=O)c1cccc(C#N)c1.Cc1cccc3c1C |
CC(=O)N1CCc2nc(C3CCN(C(=O)CC(C)C)C3)ncc2C1 | 305883 | [C][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch2][Ring1][Ring2][C][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][Ring1][O][=N][C][=C][Ring1][P][C][Ring2][Ring1][Branch1] | N14CCc2nc6ncc2C1.C16CCN5C1.C5(=O)CC(C)C.CC4=O |
OCC1(CN2CCc3cc(F)ccc3C2)COC1 | 1918073 | [O][C][C][Branch2][Ring1][Ring1][C][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O][C][O][C][Ring1][S] | N14CCc2cc(F)ccc2C1.C156COC1.OC5.C46 |
Cc1nc(C)c(C(=O)NCC(C)c2cccs2)s1 | 1185830 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=C][C][=C][S][Ring1][Branch1][S][Ring1][P] | Cc1nc(C)c5s1.c16cccs1.C4C6C.C35=O.N34 |
CCN(CC)C(=O)C1CCCN(S(C)(=O)=O)C1 | 433068 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2] | C16CCCN5C1.S5(C)(=O)=O.N234.C26=O.CC3.C4C |
Cc1ccc2nc(C)c(C(=O)Nc3ccc(N(C)C)nc3)cc2c1 | 356528 | [C][C][=C][C][=C][N][=C][Branch1][C][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][Ring1][=Branch2][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | Cc1ccc2nc(C)c7cc2c1.c16ccc5nc1.C47=O.N5(C)C.N46 |
CCc1cc(=O)n2c(n1)SCC2CC(=O)N1CCN(C)CC1 | 261498 | [C][C][C][=C][C][=Branch1][C][=O][N][C][=Branch1][Ring2][=N][Ring1][#Branch1][S][C][C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] | c14cc(=O)n2c(n1)SCC2CC3=O.N13CCN(C)CC1.CC4 |
C=CCN(CC=C)Cc1c(O)c(=O)cc(C)n1C1CC1 | 843720 | [C][=C][C][N][Branch1][Ring2][C][C][=C][C][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Ring1][=Branch2][C][C][C][Ring1][Ring1] | c15c(O)c(=O)cc(C)n16.C=CC2.N234.C3C=C.C16CC1.C45 |
NC(=O)c1csc(C(=O)Oc2cccc(N3CCCC3=O)c2)c1 | 1583574 | [N][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N][=C][Ring2][Ring1][Ring2] | c15cccc8c1.c17csc6c1.N18CCCC1=O.NC7=O.C46=O.O45 |
CN(Cc1nccn1C(F)F)C(=O)Nc1cccc2ccccc12 | 418721 | [C][N][Branch1][=C][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c16cccc2ccccc12.c18nccn17.CN35.C7(F)F.C34=O.C58.N46 |
CCC(=O)Nc1ccc(NC(=O)C(NC(N)=O)C(C)C)cc1 | 741021 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][Branch1][C][C][C][C][=C][Ring1][P] | c16ccc7cc1.C3(=O)C5C(C)C.CCC2=O.C4(N)=O.N26.N37.N45 |
O=C(c1ccco1)N1CCC2(CC1)CN(Cc1cccnc1)C2=O | 1512908 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=N][=O] | N13CCC2(CC1)CN5C2=O.c16cccnc1.c14ccco1.O=C34.C56 |
NS(=O)(=O)c1ccc(C(=O)Nc2cccc(-n3cccc3)c2)o1 | 819290 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring1][O][O][Ring2][Ring1][Ring1] | NS(=O)(=O)c1ccc6o1.c15cccc7c1.n17cccc1.C46=O.N45 |
Brc1cnc(NC2CC2)c2ccccc12 | 1255789 | [Br][C][=C][N][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1] | Brc1cnc3c2ccccc12.C14CC1.N34 |
COC(=O)CCSc1nncn1-c1ccccc1C | 477445 | [C][O][C][=Branch1][C][=O][C][C][S][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c14ccccc1C.c15nncn14.C2(=O)CC3.CO2.S35 |
CCn1cnnc1CNC(=O)NCCc1cnn(-c2ccccc2)c1 | 651827 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O] | n17cnnc18.c19cnn%10c1.c1%10ccccc1.C34=O.C6C9.CC7.C58.N35.N46 |
CCNC(=O)c1ccc(-n2nc(C)c3c2CCC3)nc1 | 858511 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Branch1][N][=C][Ring1][#C] | n17nc(C)c2c1CCC2.c16ccc7nc1.C46=O.CC5.N45 |
CN(C(=O)c1ccccc1OCC(N)=O)C1CCc2ccccc2C1 | 1703719 | [C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][N][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | C16CCc2ccccc2C1.c17ccccc15.C4C(N)=O.CN36.C37=O.O45 |
CC(C)C(=O)NCCNC(=O)NC(C)c1ccc(Cl)cc1Cl | 387492 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c18ccc(Cl)cc1Cl.CC(C)C2=O.C5C6.C34=O.C78C.N25.N36.N47 |
Cc1cccc2c1CNCC2C(=O)NCc1ccco1 | 1256388 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | Cc1cccc2c1CNCC2C3=O.c15ccco1.N34.C45 |
C=CCN1CCN(C(=O)CCC2CCCC2)c2cccnc21 | 860462 | [C][=C][C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | N14CCN3c2cccnc21.C3(=O)CC5.C15CCCC1.C=CC4 |
CC1CN(Cc2cccc(NC(=O)C3CCOCC3)c2)CC(C)O1 | 1183632 | [C][C][C][N][Branch2][Ring1][=Branch2][C][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][#C][C][C][Branch1][C][C][O][Ring2][Ring1][#Branch1] | CC1CN5CC(C)O1.c18cccc6c1.C17CCOCC1.C47=O.C58.N46 |
Cn1nc(C(=O)NCc2ccccc2OCC(F)(F)F)ccc1=O | 1223928 | [C][N][N][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][Ring2][Ring1][=Branch1][=O] | Cn1nc7ccc1=O.c18ccccc15.C4C(F)(F)F.C37=O.N36.C68.O45 |
COC(=O)CC1CCCCN1Cc1scnc1C | 1430550 | [C][O][C][=Branch1][C][=O][C][C][C][C][C][C][N][Ring1][=Branch1][C][C][S][C][=N][C][=Ring1][Branch1][C] | C14CCCCN13.c15scnc1C.C2(=O)C4.CO2.C35 |
Cc1cc(=O)n(C)c(SCc2cccc(F)c2)n1 | 94272 | [C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][=C][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][Ring1][P] | Cc1cc(=O)n(C)c5n1.c14cccc(F)c1.S35.C34 |
CCN(CCO)C(=O)C1CC(=O)N(CCc2ccccc2)C1 | 1553319 | [C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C] | C16CC(=O)N7C1.c18ccccc1.N345.C5CO.C36=O.C7C8.CC4 |
Cc1cc(C(=O)N2CCC(N(C)c3ccccc3)CC2)no1 | 857007 | [C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][=N][O][Ring2][Ring1][Branch1] | N14CCC6CC1.Cc1cc7no1.c15ccccc1.C47=O.N56C |
CCc1onc(C)c1NC(=O)N(C)Cc1ccc(C(F)(F)F)cc1 | 1907457 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c16onc(C)c15.c17ccc8cc1.C8(F)(F)F.C23=O.N34C.CC6.N25.C47 |
Cc1nc(-c2ccccc2O)n(-c2ccccn2)n1 | 1521006 | [C][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=Ring2][Ring1][C] | Cc1nc4n3n1.c14ccccc1O.c13ccccn1 |
Cc1ccc(NC2=Nn3c(nnc3-c3cccnc3)SC2)cc1 | 91043 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][N][C][=Branch1][=C][=N][N][=C][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][Ring1][#C][C][=C][Ring2][Ring1][=Branch1] | N4C1=Nn2c5nnc2SC1.Cc1ccc4cc1.c15cccnc1 |
Cc1cccc(OCC(C)NC(=O)NCc2ccc3c(c2)OCO3)c1 | 741730 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Ring2][Ring1][Branch2] | c1%10ccc2c(c1)OCO2.Cc1cccc7c1.C6C8C.C45=O.O67.N48.N59.C9%10 |
O=c1c2ccccc2cnn1Cc1cn2cc(Cl)ccc2n1 | 1793813 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][#Branch2][C][C][=C][N][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2] | O=c1c2ccccc2cnn13.c14cn2cc(Cl)ccc2n1.C34 |
Cc1nc2c(s1)CCCC2NC(=O)Nc1ccc2c(c1)COC2=O | 1504132 | [C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][=O] | Cc1nc2c(s1)CCCC2N3.c15ccc2c(c1)COC2=O.C34=O.N45 |
Cc1ccc(CCc2nc3cc4c(cc3n2CCO)OCO4)cc1 | 1847102 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][C][=N][C][=C][C][=C][Branch1][O][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][O][O][C][O][Ring1][O][C][=C][Ring2][Ring1][#Branch1] | c16nc2cc3c(cc2n15)OCO3.Cc1ccc7cc1.C7C6.C5CO |
O=C(C1CC=CCC1)N1CCN(c2ccccc2F)CC1 | 1811349 | [O][=C][Branch1][=Branch2][C][C][C][=C][C][C][Ring1][=Branch1][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N] | N13CCN4CC1.c14ccccc1F.C15CC=CCC1.O=C35 |
NS(=O)(=O)c1cccc(C(=O)NCC2COCCO2)c1 | 1454048 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][O][C][C][O][Ring1][=Branch1][=C][Ring1][S] | NS(=O)(=O)c1cccc5c1.C16COCCO1.C35=O.N34.C46 |
Cc1ccccc1-c1nnn(CC(=O)N2CCC(C)CC2)n1 | 112502 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][N][=Ring1][#C] | Cc1ccccc15.N13CCC(C)CC1.c15nnn4n1.C4C3=O |
Cc1cc2nc(CSc3nc4ccccc4[nH]3)cc(=O)n2o1 | 252901 | [C][C][=C][C][=N][C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][C][=Branch1][C][=O][N][Ring2][Ring1][C][O][Ring2][Ring1][Branch1] | Cc1cc2nc6cc(=O)n2o1.c17nc2ccccc2[nH]1.C56.S57 |
COC(=O)c1cc(CSc2nc(C)c(C)o2)c(C)s1 | 1905915 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][S][C][S][C][=N][C][Branch1][C][C][=C][Branch1][C][C][O][Ring1][#Branch1][=C][Branch1][C][C][S][Ring1][#C] | c15cc6c(C)s1.c17nc(C)c(C)o1.C35=O.CO3.C46.S47 |
COCCn1cc(NC(=O)N(C)C(C)c2ccc(F)cc2)cn1 | 638403 | [C][O][C][C][N][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][Ring1] | c19ccc(F)cc1.n18cc7cn1.C5C8.C34=O.N46C.C69C.CO5.N37 |
COCC(NC(=O)c1cn(-c2ccc(Cl)cc2)nc1C)C(N)=O | 1326212 | [C][O][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Ring1][N][C][C][Branch1][C][N][=O] | c16cn7nc1C.c17ccc(Cl)cc1.C4C5C(N)=O.C36=O.CO4.N35 |
CCc1ccccc1CNC(=O)Nc1ccc(F)c(C(N)=O)c1 | 1713814 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][#Branch2] | c15ccc(F)c6c1.c17ccccc18.C23=O.C6(N)=O.CC7.C48.N24.N35 |
COc1ccc(OC)c(C(=O)N(C)C2CCCC(C)C2)c1 | 1070700 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1] | c14ccc5c7c1.C16CCCC(C)C1.C37=O.N36C.CO4.O5C |
CC=Cc1ccc(OCCn2cnc3ccccc3c2=O)c(OC)c1 | 37966 | [C][C][=C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | n18cnc2ccccc2c1=O.C=7c1ccc5c6c1.C4C8.CC=7.O45.O6C |
COc1ccccc1N1CCN(CC(=O)NCC(F)(F)F)C1=O | 1660726 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=C][=O] | c13ccccc16.N16CCN5C1=O.C4C(F)(F)F.C5C2=O.CO3.N24 |
CCN1CC(C(=O)N2CCCC2CCCO)CC1=O | 733046 | [C][C][N][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][C][O][C][C][Ring1][S][=O] | N15CC4CC1=O.N13CCCC16.C6CCO.C34=O.CC5 |
CC1CCC2(CC1)C(=O)N(C)c1cc(N)ccc1N2C | 1136784 | [C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][N][Ring1][#C][C] | CC1CCC2(CC1)C(=O)N(C)c1cc(N)ccc1N2C |
CCNc1ccc(Cl)cc1NC(=O)c1cnc(C)nc1C | 1933842 | [C][C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C] | c14ccc(Cl)cc15.c16cnc(C)nc1C.C26=O.CC3.N34.N25 |
CCc1cccc(C)c1NC(=O)C1CC(=O)N(Cc2ccccn2)C1 | 627934 | [C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N] | c18cccc(C)c14.C15CC(=O)N6C1.c17ccccn1.C35=O.CC8.N34.C67 |
CC(C)(C)C(=O)NCCC(=O)NCc1cc(-c2ccccc2)no1 | 783618 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | CC(C)(C)C3=O.c17cc8no1.c18ccccc1.C5CC4=O.N35.N46.C67 |
CCOCC1CN(Cc2ccco2)Cc2nn(CC3CC3)cc21 | 1493044 | [C][C][O][C][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][=N][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=C][Ring1][=Branch2][Ring2][Ring1][Ring1] | C5C1CN6Cc2nn7cc21.c18ccco1.C19CC1.CC4.O45.C68.C79 |
CC(C)C(=O)NCCNC(=O)c1ccc(CNC(N)=O)cc1 | 368307 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][N][C][Branch1][C][N][=O][C][=C][Ring1][O] | c18ccc9cc1.CC(C)C2=O.C5C6.C38=O.C4(N)=O.N25.N36.C79.N47 |
CC(=O)NCc1ccnc(OCc2ccc3c(c2)OCO3)c1 | 535026 | [C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch2][Ring1][C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Ring1][P] | c19ccc2c(c1)OCO2.c18ccnc6c1.CC4=O.N47.C78.O56.C59 |
Cc1nc(C(=O)NCC(=O)NCc2ccco2)cs1 | 682172 | [C][C][=N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][S][Ring2][Ring1][C] | Cc1nc7cs1.c18ccco1.C5C4=O.C37=O.N35.N46.C68 |
COc1ccc(CNC(=O)c2cc(C(C)(C)C)nn2C)cc1 | 1160314 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][Ring2] | c14ccc8cc1.c16cc7nn1C.C7(C)(C)C.C36=O.CO4.C58.N35 |
O=C(Cc1cn2ccsc2n1)Nc1c[nH]ccc1=O | 654493 | [O][=C][Branch1][=C][C][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][N][C][=C][NH1][C][=C][C][Ring1][=Branch1][=O] | c15cn2ccsc2n1.c14c[nH]ccc1=O.O=C3C5.N34 |
Cc1ccccc1CNC(=O)Nc1ccc(OCC(N)=O)cc1 | 611021 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][C][=C][Ring1][O] | Cc1ccccc18.c17ccc5cc1.C4C(N)=O.C23=O.C68.N26.N37.O45 |
O=C(NCc1cccc(F)c1)c1ccnc(-c2ccsc2)c1 | 860835 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=N][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=C][Ring1][O] | c16cccc(F)c1.c15ccnc7c1.c17ccsc1.O=C35.N34.C46 |
CS(=O)(=O)N1CCCC(Cn2cc(Cc3ccccc3)nn2)C1 | 365228 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Ring2][C][N][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][N][C][Ring2][Ring1][Ring1] | N14CCCC7C1.n15cc6nn1.c18ccccc1.CS4(=O)=O.C57.C68 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.