SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1ccc(C(=O)NC2CC2)cc1NC(=O)NC1CCCC1 | 640450 | [C][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][N][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] | Cc1ccc9cc16.C18CCCC1.C39=O.C17CC1.C45=O.N37.N46.N58 |
CC(=O)NC(C)C(=O)NCc1ccccc1-c1ccc(Cl)cc1 | 1689090 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16ccccc17.c17ccc(Cl)cc1.C4(C)C3=O.CC2=O.N24.N35.C56 |
Cn1cnnc1SCC(=O)N1CCC(C)(O)C(O)C1 | 1504261 | [C][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2] | N12CCC(C)(O)C(O)C1.Cn1cnnc14.C3C2=O.S34 |
CN(Cc1cc(Br)cs1)C(=O)Cc1ccccc1 | 641402 | [C][N][Branch1][N][C][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14cc(Br)cs1.c15ccccc1.C2(=O)C5.CN23.C34 |
O=C(OCn1nnc2ccccc2c1=O)c1ccc2ncsc2c1 | 1593170 | [O][=C][Branch2][Ring1][C][O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][C][=C][N][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2] | n15nnc2ccccc2c1=O.c14ccc2ncsc2c1.O=C34.O3C5 |
CCNC(=O)c1ccc(CNC(=O)C(C)NC(=O)c2ccco2)cc1 | 1829310 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2] | c1%10ccc%11cc1.C4(=O)C8C.c19ccco1.C3%10=O.C59=O.CC6.N36.C7%11.N47.N58 |
Cc1ccccc1C(=O)c1c[nH]c(C(=O)NCCc2ccccn2)c1 | 1765793 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][S] | Cc1ccccc16.c17c[nH]c5c1.c18ccccn1.C67=O.C35=O.C4C8.N34 |
CN(C)C(=O)C1COC2CCN(c3ncc(F)cn3)CC2C1 | 1490162 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][O][C][C][C][N][Branch1][N][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][C][Ring1][=N][C][Ring1][P] | C16COC2CCN5CC2C1.c15ncc(F)cn1.CN4C.C46=O |
CCN(CC)c1oc(C(C)=O)cc1Br | 1532785 | [C][C][N][Branch1][Ring1][C][C][C][O][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][=Ring1][Branch2][Br] | c14oc5cc1Br.N234.C5(C)=O.CC2.C3C |
CC(=O)c1cccc(OC(=O)CSc2ccc(F)cc2)c1 | 1039059 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][C] | c16cccc4c1.c17ccc(F)cc1.C3(=O)C5.CC6=O.O34.S57 |
Cc1ccc(NC(=O)CSc2nc(C)n[nH]2)c(C)c1 | 120169 | [C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=N][NH1][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][C] | Cc1ccc5c(C)c1.c16nc(C)n[nH]1.C3(=O)C4.N35.S46 |
COC(=O)C1=C(C)Nc2ncnn2C1c1cccc(C)c1 | 179480 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=N][C][=N][N][Ring1][Branch1][C][Ring1][#Branch2][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | C3(=O)C1=C(C)Nc2ncnn2C1c1cccc(C)c1.CO3 |
CCCCNC(=O)c1cc(=O)[nH]c2ccc(Br)cc12 | 66879 | [C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][N][Ring1][#Branch1] | c15cc(=O)[nH]c2ccc(Br)cc12.CCCC4.C35=O.N34 |
O=C(NC1CCOc2ccccc21)C1CC(=O)N(C2CC2)C1 | 406540 | [O][=C][Branch1][S][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2] | N3C1CCOc2ccccc21.C14CC(=O)N5C1.O=C34.C15CC1 |
CC(C)Oc1ccc(NC(=O)NC(C)(CO)C2CC2)cc1 | 1277191 | [C][C][Branch1][C][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] | c16ccc8cc1.C79(C)CO.CC5C.C34=O.C19CC1.O56.N38.N47 |
COC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccc(OC)cc2)c1C | 1804804 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring1][C] | c18c(C)[nH]c7c1C.c19ccc5cc1.C38=O.C47=O.N46C.CO3.C69.O5C |
COCc1cccc(C(=O)NCC2(O)CCCc3ccccc32)c1 | 905989 | [C][O][C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][Ring2][Ring1][Branch1] | C6C1(O)CCCc2ccccc21.c18cccc7c1.C47=O.CO5.C58.N46 |
CC(C)COC(=O)N1CCCN(C(=O)Nc2ccccc2F)CC1 | 803435 | [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][P] | N14CCCN5CC1.c18ccccc1F.CC(C)C7.C34=O.C56=O.O37.N68 |
COc1ccc(OC)c(-n2nnnc2SCC(=O)c2ccc[nH]2)c1 | 810663 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch1][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][=C][Ring2][Ring1][=Branch1] | c13ccc4c7c1.n17nnnc18.c16ccc[nH]1.C5C6=O.CO3.O4C.S58 |
CCNC(=O)N1CCN(C(=O)CCOc2ccccc2F)CC1 | 1047467 | [C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring2][Ring1][C] | N14CCN5CC1.c17ccccc1F.C5(=O)CC6.C34=O.CC8.N38.O67 |
CN(C)c1ccc(C(=O)NCCn2ccc(-c3ccncc3)n2)cc1 | 1525588 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c16ccc7cc1.n18ccc9n1.c19ccncc1.CN6C.C47=O.C5C8.N45 |
COc1ccc(Br)cc1C(=O)CCC(=O)NC(C)C | 619668 | [C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C] | c13ccc(Br)cc15.C5(=O)CCC2=O.C4(C)C.CO3.N24 |
CCN(CC(=O)OC)C(=O)c1cc(N)ccc1C | 571792 | [C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C] | c16cc(N)ccc1C.C5C2=O.N345.C36=O.CC4.O2C |
COC(=O)C=c1sc2n(c1=O)CN(CCc1ccccc1)CN=2 | 317113 | [C][O][C][=Branch1][C][=O][C][=C][S][C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=Ring1][S] | C3(=O)C=c1sc2n(c1=O)CN4CN=2.c15ccccc1.C4C5.CO3 |
Cc1nn(C)c(Oc2cccnc2)c1CN(C)CC(F)F | 1919828 | [C][C][=N][N][Branch1][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][=N][C][N][Branch1][C][C][C][C][Branch1][C][F][F] | Cc1nn(C)c3c17.c14cccnc1.C6C(F)F.N56C.O34.C57 |
O=C1c2ccccc2NC(c2ccncc2)N1c1ccc2c(c1)OCO2 | 162712 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | O=C1c2ccccc2NC4N13.c13ccc2c(c1)OCO2.c14ccncc1 |
CCCN(CC(=O)OCC)C(=O)c1ccc(C)cc1C | 500377 | [C][C][C][N][Branch1][=Branch2][C][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C] | c17ccc(C)cc1C.C6C2=O.CCC5.N356.C37=O.O24.C4C |
CC1CN(C(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)CCO1 | 211834 | [C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][C][O][Ring2][Ring1][#Branch1] | c17cc(=O)[nH]c2ccccc12.CC1CN5CCO1.C5(=O)C6.C47=O.O46 |
CCCc1noc(C2CCCCN2C(=O)CCOC)n1 | 549302 | [C][C][C][C][=N][O][C][Branch1][P][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][O][C][=N][Ring1][P] | C16CCCCN13.c15noc6n1.C3(=O)CC4.CCC5.O4C |
Cc1cc(C(=O)N2CCC3(CC2)OCCO3)nn1-c1ccccc1 | 556058 | [C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=N][N][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1] | N14CCC2(CC1)OCCO2.Cc1cc5nn16.c16ccccc1.C45=O |
O=C1CN(c2ncc(-c3cnccn3)c(-c3ccco3)n2)CCN1 | 303668 | [O][=C][C][N][Branch2][Ring1][N][C][=N][C][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][P][C][C][N][Ring2][Ring1][#Branch1] | c14ncc6c5n1.O=C1CN4CCN1.c16cnccn1.c15ccco1 |
COC(=O)C(NCC(C)C)c1ccccc1Br | 496869 | [C][O][C][=Branch1][C][=O][C][Branch1][Branch2][N][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | c15ccccc1Br.C2(=O)C35.C4C(C)C.CO2.N34 |
Cc1n[nH]c2cc(NC(=O)c3ccc(C(F)(F)F)nc3)ccc12 | 1413084 | [C][C][=N][NH1][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1] | Cc1n[nH]c2cc5ccc12.c16ccc7nc1.C7(F)(F)F.C46=O.N45 |
c1cc(Oc2nnn[nH]2)ccc1NCC1CCOC1 | 570599 | [C][=C][C][Branch1][=Branch2][O][C][=N][N][=N][NH1][Ring1][Branch1][=C][C][=C][Ring1][N][N][C][C][C][C][O][C][Ring1][Branch1] | c1cc4ccc16.c13nnn[nH]1.C17CCOC1.O34.N56.C57 |
CC(C)NC(=O)NC1CCN(c2ncccn2)CC1 | 633191 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | C17CCN6CC1.c16ncccn1.CC5C.C34=O.N35.N47 |
COc1ccc(NC(=O)C(C)n2c(=O)oc3ccccc32)cc1 | 266720 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | n17c(=O)oc2ccccc21.c15ccc6cc1.C4(=O)C7C.CO5.N46 |
Cn1ncc2c1CCCC2NC(=O)NC1CCSc2ccccc21 | 638290 | [C][N][N][=C][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | Cn1ncc2c1CCCC2N3.N4C1CCSc2ccccc21.C34=O |
CS(=O)(=O)c1ccc(C(=O)Nc2nc3ccccc3s2)cc1 | 109893 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | CS(=O)(=O)c1ccc6cc1.c15nc2ccccc2s1.C46=O.N45 |
O=C(NC1CCSc2ccccc21)c1cc2ccccc2oc1=O | 1623401 | [O][=C][Branch1][S][N][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O] | N3C1CCSc2ccccc21.c14cc2ccccc2oc1=O.O=C34 |
CC(C)NC(=O)CNC(=O)c1ccc(Br)cc1O | 594873 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O] | c16ccc(Br)cc1O.C2(=O)C5.CC4C.C36=O.N24.N35 |
CC(C)CN1CCOC(CNC(=O)COc2cccc(Cl)c2)C1 | 428125 | [C][C][Branch1][C][C][C][N][C][C][O][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1] | N16CCOC8C1.c15cccc(Cl)c1.CC(C)C6.C3(=O)C4.C78.N37.O45 |
CCOc1ccc(CC(=O)N2CCC(Cn3cccn3)CC2)cc1 | 836844 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][Branch1] | c16ccc9cc1.N14CCC8CC1.n17cccn1.C9C4=O.CC5.O56.C78 |
CCn1cnnc1CNC(=O)c1c(-c2ccccc2)noc1C | 1653951 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][C][=Ring1][O][C] | c15c8noc1C.n16cnnc17.c18ccccc1.C35=O.CC6.C47.N34 |
CCCCN(CC(F)(F)F)C(=O)CC1CCCO1 | 1758451 | [C][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][C][C][C][C][O][Ring1][Branch1] | C4C(F)(F)F.C15CCCO1.CCCC3.C2(=O)C5.N234 |
Cc1cc(C(=O)NC2CCCC2)ccc1NC(=O)c1csnn1 | 892317 | [C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1] | Cc1cc8ccc15.C16CCCC1.c17csnn1.C38=O.C47=O.N36.N45 |
CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C2CC2)cc1 | 1772477 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][P] | c17ccc8cc1.C5(=O)C6C.CC4=O.C39=O.C19CC1.N47.N58.O36 |
COC(=O)C1CCN(C(=O)CCC2CCCOC2)c2ccccc21 | 1731005 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][C][C][C][O][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | C3(=O)C1CCN4c2ccccc21.C15CCCOC1.C4(=O)CC5.CO3 |
CC(=O)NCCc1csc(C2=CCCN(C3C=CCCC3)C2)n1 | 889089 | [C][C][=Branch1][C][=O][N][C][C][C][=C][S][C][Branch2][Ring1][Ring1][C][=C][C][C][N][Branch1][=Branch2][C][C][=C][C][C][C][Ring1][=Branch1][C][Ring1][N][=N][Ring1][P] | c17csc(C2=CCCN6C2)n1.C16C=CCCC1.CC4=O.C5C7.N45 |
CCOc1cccnc1C(=O)Nc1cnn(-c2ccccc2F)c1 | 1306503 | [C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][N] | c15cccnc17.c18ccccc1F.c16cnn8c1.C37=O.CC4.O45.N36 |
Cc1ccncc1NC(=O)NCC1CCC(C(N)=O)O1 | 1906492 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][O][Ring1][Branch2] | Cc1ccncc15.C17CCC6O1.C23=O.C6(N)=O.N25.N34.C47 |
COc1cccc(CN2CCOC(C)(C)C2)c1OC | 1416453 | [C][O][C][=C][C][=C][C][Branch1][S][C][N][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=C][Ring1][#C][O][C] | c13cccc6c14.N15CCOC(C)(C)C1.CO3.C56.O4C |
CCC(CNS(C)(=O)=O)(OC)c1ccccc1 | 1503042 | [C][C][C][Branch1][O][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | CCC25C3.c15ccccc1.S4(C)(=O)=O.N34.O2C |
O=C(CCc1ccc(O)cc1)NCCc1ccc(O)cc1 | 50224 | [O][=C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | c14ccc(O)cc1.c15ccc(O)cc1.O=C2CC4.C3C5.N23 |
CCS(=O)(=O)N1CCN(c2ncccc2Cl)CC1 | 681421 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=N] | N13CCN4CC1.c14ncccc1Cl.CCS3(=O)=O |
CC(=O)N1CCc2cc(C(=O)Nc3cc[nH]n3)ccc21 | 692201 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][=C][NH1][N][=Ring1][Branch1][=C][C][=C][Ring1][=C][Ring1][P] | N14CCc2cc7ccc21.c16cc[nH]n1.CC4=O.C57=O.N56 |
Cc1ccsc1CN(C)C(=O)C(C)n1cncn1 | 606628 | [C][C][C][=C][S][C][=Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=N][C][=N][Ring1][Branch1] | Cc1ccsc15.C2(=O)C4C.n14cncn1.N23C.C35 |
COC(=O)COc1ccc(C(=O)N2CCOCC2C)cc1OC | 594913 | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][=C][Ring1][#C][O][C] | c16ccc8cc17.N14CCOCC1C.C3(=O)C5.C48=O.CO3.O56.O7C |
CCOC(=O)N1CCCC(C(=O)NCc2ccco2)C1 | 1641956 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][#C] | N14CCCC8C1.c19ccco1.C34=O.C58=O.CC6.O36.N57.C79 |
O=C(CSc1nccc(=O)[nH]1)Nc1ccc(Cl)cc1 | 105702 | [O][=C][Branch1][=C][C][S][C][=N][C][=C][C][=Branch1][C][=O][NH1][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15nccc(=O)[nH]1.c14ccc(Cl)cc1.O=C2C3.S35.N24 |
Cc1ccc(Cl)c(NC(=O)c2ccc(-n3ccnn3)cc2)c1 | 1356693 | [C][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O][=C][Ring2][Ring1][Branch1] | Cc1ccc(Cl)c5c1.c16ccc7cc1.n17ccnn1.C46=O.N45 |
Cc1ccccc1OCC(=O)Nc1c(C)cccc1C | 22219 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C] | c15c(C)cccc1C.Cc1ccccc14.C3C2=O.O34.N25 |
CC(O)CNC(=O)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(C)C | 1577567 | [C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][Branch1][C][C][C] | C2(=O)C5C(C)C.c16ccc7cc1.CC(O)C4.C7(C)(C)C.C36=O.N24.N35 |
O=C(NCc1ccc2c(c1)OCO2)c1csc(-n2cccc2)n1 | 508292 | [O][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][S][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=N][Ring1][#Branch2] | c16ccc2c(c1)OCO2.c15csc7n1.n17cccc1.O=C35.N34.C46 |
Nc1cc(C(=O)N2CCCCC2CCN2CCCC2=O)ccn1 | 913462 | [N][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][N][C][C][C][C][Ring1][Branch1][=O][=C][C][=N][Ring2][Ring1][=Branch1] | Nc1cc4ccn1.N13CCCCC16.N15CCCC1=O.C34=O.C6C5 |
CCOCCC(=O)N1CCC(Nc2cccc(OC)c2)CC1 | 1139670 | [C][C][O][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][C][Ring1][#C] | N13CCC8CC1.c17cccc6c1.C5CC3=O.CC4.O45.N78.O6C |
Cc1ccc2c(cnn2CCC(=O)Nc2cnn(C(C)C)c2)c1 | 1820839 | [C][C][=C][C][=C][C][Branch2][Ring1][O][C][=N][N][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2][=C][Ring2][Ring1][=Branch1] | Cc1ccc2c(cnn25)c1.c14cnn6c1.C5CC3=O.C6(C)C.N34 |
Cc1ccc(NC(=O)N2CCc3c([nH]c4ccnn4c3=O)C2)c(C)c1 | 873909 | [C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][=N][NH1][C][=C][C][=N][N][Ring1][Branch1][C][Ring1][=Branch2][=O][C][Ring1][=C][C][Branch1][C][C][=C][Ring2][Ring1][Branch2] | N16CCc2c([nH]c3ccnn3c2=O)C1.Cc1ccc7c(C)c1.C56=O.N57 |
CCCN(C)C(=O)c1ccc(-c2cscn2)cc1 | 1903684 | [C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][C][=C][Ring1][O] | c15ccc6cc1.c16cscn1.CCC4.N34C.C35=O |
Cc1cccc(-c2nnc(-c3ccc(C(=O)NCCO)cc3)o2)c1 | 1544325 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][C][=N][N][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][O][C][=C][Ring1][N][O][Ring1][P][=C][Ring2][Ring1][#Branch1] | Cc1cccc7c1.c18ccc6cc1.c17nnc8o1.C46=O.C5CO.N45 |
O=C(Nc1ccc2ccccc2c1)C1CCCN(C(=O)C2CC2)C1 | 1559675 | [O][=C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][O] | c15ccc2ccccc2c1.C16CCCN4C1.O=C36.C47=O.C17CC1.N35 |
COc1ccc(CCNC(=O)c2nc(-c3cccs3)no2)cc1 | 335974 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | c15ccc8cc1.c17nc9no1.c19cccs1.C8C6.C47=O.CO5.N46 |
CCN(CC)C(=O)CC(C#N)c1cccc(C#N)c1 | 791068 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | c15cccc(C#N)c1.C2(=O)CC5C#N.N234.CC3.C4C |
Nc1c(-c2ccccn2)nsc1C(=O)NCCc1cccs1 | 867608 | [N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][S][C][=Ring1][O][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][S][Ring1][Branch1] | Nc1c7nsc15.c17ccccn1.c16cccs1.C35=O.C4C6.N34 |
CN1C(=O)CC(C(=O)Nc2ccccc2Cl)C1c1ccccc1 | 336018 | [C][N][C][=Branch1][C][=O][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | CN1C(=O)CC5C16.c14ccccc1Cl.c16ccccc1.C35=O.N34 |
Cn1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1=O | 1074216 | [C][N][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][=C][C][Ring2][Ring1][Branch1][=O] | Cn1cc6ccc1=O.N14CCN5CC1.c15ccc(F)cc1.C46=O |
CC1(C)CN(Cc2cccc(CN3CCOC(C)(C)C3)c2)CCO1 | 1887800 | [C][C][Branch1][C][C][C][N][Branch2][Ring1][O][C][C][=C][C][=C][C][Branch1][S][C][N][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=C][Ring1][#C][C][C][O][Ring2][Ring1][#Branch1] | CC1(C)CN4CCO1.N15CCOC(C)(C)C1.c16cccc7c1.C46.C57 |
NC(=O)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)cs1 | 135383 | [N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][S][Ring1][S] | c15cc(S3(=O)=O)cs1.c14ccc(Cl)cc1.NC5=O.N34 |
CNC(=O)NCC(=O)Nc1ccc(CCN2CCOCC2)cc1 | 1336389 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C] | c18ccc9cc1.N17CCOCC1.C6C5=O.C34=O.C9C7.CN3.N46.N58 |
O=C(NCCC(=O)N1CCCC1c1ccccc1)c1ccco1 | 201600 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1] | N13CCCC16.c16ccccc1.C4CC3=O.c15ccco1.O=C25.N24 |
CCC(Cn1c(=O)oc2ccccc21)NC(=O)C1CC1 | 1873833 | [C][C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | n16c(=O)oc2ccccc21.CCC4C6.C35=O.C15CC1.N34 |
Cc1cccc(-c2cn[nH]c2C2CCN(C(=O)COC(C)C)CC2)c1 | 1860575 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][C][C][=N][NH1][C][=Ring1][Branch1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][O][C][Branch1][C][C][C][C][C][Ring1][=N][=C][Ring2][Ring1][Branch2] | Cc1cccc7c1.C16CCN3CC1.c17cn[nH]c16.C3(=O)C4.C5(C)C.O45 |
COc1cccc(-c2cc(CN(C(C)=O)C(C)C)no2)c1 | 468717 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=C][C][Branch1][#C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][C][C][C][=N][O][Ring1][=N][=C][Ring2][Ring1][Ring1] | c14cccc8c1.c18cc7no1.N356.C3(C)=O.C6(C)C.CO4.C57 |
Cc1cccc(CCNS(=O)(=O)c2c(C)noc2C)c1 | 469662 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | S4(=O)(=O)c1c(C)noc1C.Cc1cccc5c1.C5C3.N34 |
Cc1cnc2c(S(=O)(=O)NC(CC(N)=O)C3CC3)cccc2c1 | 1704616 | [C][C][=C][N][=C][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][C][Ring1][Ring1][=C][C][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | Cc1cnc2c(S5(=O)=O)cccc2c1.C46CC(N)=O.C16CC1.N45 |
Cc1ccc2nc(NC(=O)c3cc(C)no3)sc2c1 | 180179 | [C][C][=C][C][=C][N][=C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][S][C][Ring1][=C][=C][Ring2][Ring1][C] | Cc1ccc2nc5sc2c1.c16cc(C)no1.C46=O.N45 |
O=C(NCc1ccnc(OC2CCCC2)c1)c1ccc(F)cc1 | 554628 | [O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=N][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=C][Ring1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c18ccnc4c1.c17ccc(F)cc1.C15CCCC1.O=C37.N36.C68.O45 |
COC(=O)C1CCCN(C(=O)OC(C)(C)C)CC1 | 783027 | [C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=C] | C16CCCN4CC1.C5(C)(C)C.C26=O.C34=O.CO2.O35 |
CCC(OC)C(=O)NC(C)c1cc(C)ccc1OC | 688963 | [C][C][C][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C] | c16cc(C)ccc14.CCC3C2=O.C56C.O3C.N25.O4C |
O=C1C(n2nnc(-c3ccsc3)n2)CCN1CC(F)(F)F | 997382 | [O][=C][C][Branch1][P][N][N][=N][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][Ring1][#Branch2][C][C][N][Ring1][#C][C][C][Branch1][C][F][Branch1][C][F][F] | O=C1C5CCN14.n15nnc6n1.c16ccsc1.C4C(F)(F)F |
CC(C)OC(=O)C(C)CNC(=O)Nc1ccc2c(c1)COC2 | 1426633 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1] | c18ccc2c(c1)COC2.C3(=O)C(C)C7.CC6C.C45=O.O36.N47.N58 |
CN1CCC(C(=O)Nc2ccc(N(C)C)cn2)CC1=O | 695126 | [C][N][C][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=N][Ring1][=Branch2][C][C][Ring2][Ring1][C][=O] | CN1CCC6CC1=O.c14ccc5cn1.C36=O.N5(C)C.N34 |
CC(=O)NCCNC(=O)NCCc1nc(C(C)(C)C)cs1 | 1368986 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][S][Ring1][=Branch2] | c18nc9cs1.C9(C)(C)C.CC2=O.C5C6.C34=O.C7C8.N25.N36.N47 |
CC(=O)Oc1ccc(-c2cccc(C(=O)NCCO)c2)cc1 | 66351 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][O][=C][Ring1][N][C][=C][Ring2][Ring1][C] | c15ccc8cc1.c18cccc7c1.CC3=O.C47=O.C6CO.O35.N46 |
CNS(=O)(=O)c1cc(C(=O)NCCC(C)C)cc(C)c1C | 1617954 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][=C][C][Branch1][C][C][=C][Ring1][#C][C] | S4(=O)(=O)c1cc5cc(C)c1C.C3CC(C)C.C25=O.CN4.N23 |
CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3[nH]2)c1C | 251394 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Ring2][Ring1][Ring1][C] | c17nc2ccccc2[nH]1.c16c(C)[nH]c5c1C.C5(=O)C4.CC6=O.S47 |
NC(=O)c1csc(CN2CCCC(C(=O)c3ccc(F)cc3)C2)c1 | 1445780 | [N][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][O][C][N][C][C][C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][#C][=C][Ring2][Ring1][Branch1] | N14CCCC5C1.c17ccc(F)cc1.c16csc8c1.NC6=O.C57=O.C48 |
CC(=O)c1cccc(COC(=O)C2(C#N)CCCC2)c1 | 1923557 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][C][C][C][Ring1][#Branch1][=C][Ring1][P] | c16cccc7c1.C15(C#N)CCCC1.CC6=O.C35=O.C47.O34 |
CSc1nnc(C(=O)NCC(C)C)n1-c1ccccc1 | 1706654 | [C][S][C][=N][N][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16nnc4n15.c15ccccc1.C3C(C)C.C24=O.CS6.N23 |
Cc1ccn(CCC(=O)NC(C)c2cccnc2)n1 | 301478 | [C][C][C][=C][N][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=Ring2][Ring1][C] | Cc1ccn5n1.c16cccnc1.C5CC3=O.C46C.N34 |
COc1ccccc1NC(=O)CNC(=O)c1cnc2snnc2c1 | 1173243 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][N][=C][S][N][=N][C][Ring1][Branch1][=C][Ring1][=Branch2] | c18cnc2snnc2c1.c15ccccc17.C3(=O)C6.C48=O.CO5.N37.N46 |
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