SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COCCN1CCN(C(=O)c2cn(C)nc2-c2cccs2)CC1 | 1429865 | [C][O][C][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring2][Ring1][Ring1] | N15CCN3CC1.c16cn(C)nc17.c17cccs1.C4C5.C36=O.CO4 |
COc1ccccc1OCC(O)CNc1ccc(Cl)cc1 | 427675 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c13ccccc14.c16ccc(Cl)cc1.C2C(O)C5.CO3.O24.N56 |
COc1ccc(C2C(C(N)=O)=C(N)Oc3[nH]nc(C)c32)cc1OC | 819780 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][C][N][O][C][NH1][N][=C][Branch1][C][C][C][=Ring1][=Branch1][Ring1][=C][C][=C][Ring2][Ring1][Ring2][O][C] | c14ccc(C2C(C(N)=O)=C(N)Oc3[nH]nc(C)c32)cc15.CO4.O5C |
COCCCNC(=O)c1cncc(-c2cc(F)ccc2F)c1 | 475417 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][Ring1][=C] | c17cc(F)ccc1F.c16cncc7c1.C4CC5.C36=O.CO4.N35 |
O=C(Nc1cn[nH]c1)Nc1ccc(OC(F)F)cc1OC(F)F | 1936000 | [O][=C][Branch1][=Branch2][N][C][C][=N][NH1][C][=Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][O][C][Branch1][C][F][F] | c17ccc4cc15.c16cn[nH]c1.O4C(F)F.O5C(F)F.O=C23.N26.N37 |
CCNC(=O)c1cc2c(s1)-c1ccccc1CC2 | 238771 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][O] | c15cc2c(s1)-c1ccccc1CC2.C35=O.CC4.N34 |
CCC1COCCN1C(=O)CCCc1cccs1 | 1151653 | [C][C][C][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][S][Ring1][Branch1] | C13COCCN12.C2(=O)CCC4.c14cccs1.CC3 |
COc1ccc(OCCN2CCCCS2(=O)=O)cc1 | 788785 | [C][O][C][=C][C][=C][Branch1][S][O][C][C][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][C][=C][Ring1][P] | N16CCCCS1(=O)=O.c14ccc5cc1.C3C6.CO4.O35 |
CC(=O)N1c2ccccc2CC1C(=O)Nc1ccc(Cl)cc1 | 1792148 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | N13c2ccccc2CC16.c15ccc(Cl)cc1.CC3=O.C46=O.N45 |
CS(=O)(=O)c1nsc(C(=O)N2CCCC2)c1N | 1141131 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][S][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][N][N] | CS(=O)(=O)c1nsc4c1N.N13CCCC1.C34=O |
CNC(=O)c1cc(C)ccc1NC(=O)c1cnc(C)cn1 | 1184494 | [C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][C][=N][Ring1][#Branch1] | c16cc(C)ccc14.c15cnc(C)cn1.C26=O.C35=O.CN2.N34 |
CCOc1ccccc1NC(=O)C1CCCCC1CO | 1837702 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][O] | c14ccccc15.C16CCCCC17.C26=O.CC3.O34.N25.C7O |
CCCCNC(=O)CCNC(=O)c1ccsc1 | 953082 | [C][C][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1] | C2(=O)CC5.c16ccsc1.CCCC4.C36=O.N24.N35 |
CC(C)COc1ccc(C(=O)Cn2cccn2)cc1 | 1114274 | [C][C][Branch1][C][C][C][O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][=C] | c14ccc5cc1.n16cccn1.CC(C)C3.C5(=O)C6.O34 |
CCOC(=O)c1sc(NC(=O)c2cccc(F)c2)c(C#N)c1C | 52576 | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Branch1][Ring1][C][#N][C][=Ring1][P][C] | c17sc6c(C#N)c1C.c18cccc(F)c1.C37=O.C48=O.CC5.O35.N46 |
COc1ccc(CNC(=O)C2CN(C(C)=O)C2)cc1 | 963643 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][#Branch1][C][=C][Ring1][P] | c15ccc8cc1.C17CN4C1.C37=O.C4(C)=O.CO5.C68.N36 |
CCOc1ccccc1NCc1cc(OC)c2c(c1)OCCO2 | 1221665 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=Branch1][Ring2][=C][Ring1][Branch2][O][C][C][O][Ring1][#Branch1] | c18cc5c2c(c1)OCCO2.c14ccccc17.CC3.O34.N67.C68.O5C |
CCc1cc2c(C)cc(=O)oc2cc1OC(=O)CCCOC | 1208330 | [C][C][C][=C][C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][Branch2][C][=C][Ring1][N][O][C][=Branch1][C][=O][C][C][C][O][C] | c16cc2c(C)cc(=O)oc2cc15.C3(=O)CCC4.CC6.O35.O4C |
COc1cc(C)c(-c2nc(C(C)=O)sc2C)cc1C | 1888969 | [C][O][C][=C][C][Branch1][C][C][=C][Branch1][S][C][N][=C][Branch1][=Branch1][C][Branch1][C][C][=O][S][C][=Ring1][Branch2][C][C][=C][Ring1][S][C] | c13cc(C)c5cc1C.c15nc4sc1C.C4(C)=O.CO3 |
C#CCNC(=O)CNC(=O)NCc1ccc(OC2CCCCC2)cc1 | 944953 | [C][#C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch2][O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=N] | c1%11ccc7cc1.C16CCCCC1.C3(=O)C9.C#CC8.C45=O.N38.N49.N5%10.C%10%11.O67 |
CN1CCN(C(=O)C2COc3ccc(F)cc3C2)C(C)(C)C1=O | 1395483 | [C][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][Branch1][=O] | C15COc2ccc(F)cc2C1.CN1CCN4C(C)(C)C1=O.C45=O |
CCc1nc(C2CCCN2C(=O)c2ccoc2C)no1 | 1021464 | [C][C][C][=N][C][Branch2][Ring1][Ring2][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][=N][O][Ring2][Ring1][C] | c15nc6no1.C16CCCN13.c14ccoc1C.C34=O.CC5 |
Cc1cc(C)c(S(=O)(=O)c2cccc(C)c2C)c(=O)[nH]1 | 46333 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][NH1][Ring2][Ring1][Ring1] | Cc1cc(C)c(S(=O)(=O)c2cccc(C)c2C)c(=O)[nH]1 |
Cn1cc(CNCC(O)c2ccco2)c(-c2ccncc2)n1 | 1584103 | [C][N][C][=C][Branch1][#C][C][N][C][C][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | Cn1cc6c7n1.c17ccncc1.c15ccco1.C4C5O.C36.N34 |
CCn1c(=NC(=O)c2oc(C)nc2C)[nH]c2cc(Cl)ccc21 | 1433121 | [C][C][N][C][=Branch1][P][=N][C][=Branch1][C][=O][C][O][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring2] | n14c(=NC3=O)[nH]c2cc(Cl)ccc21.c13oc(C)nc1C.CC4 |
O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1ccco1 | 1606548 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Ring1][N][=O][C][=C][C][=C][O][Ring1][Branch1] | n16nc7ccc1=O.c17ccccc1.c15ccco1.O=C35.C4C6.N34 |
Cn1cc(CC2C(O)CCN2Cc2ccc(F)cc2)cn1 | 1493199 | [C][N][C][=C][Branch2][Ring1][Branch2][C][C][C][Branch1][C][O][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][Ring2] | C14C(O)CCN13.c16ccc(F)cc1.Cn1cc5cn1.C45.C36 |
C=CCNC(=O)CN1CCN(CC(=O)NC2CCC(C)CC2)CC1 | 739243 | [C][=C][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring1][P] | N16CCN7CC1.C18CCC(C)CC1.C3(=O)C6.C7C4=O.C=CC5.N35.N48 |
Cc1cc(C)cc(OCCN(C)S(N)(=O)=O)c1 | 1062086 | [C][C][=C][C][Branch1][C][C][=C][C][Branch1][S][O][C][C][N][Branch1][C][C][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][S] | Cc1cc3cc(C)c1.N4(C)S(N)(=O)=O.C2C4.O23 |
O=C(OCCn1cncn1)c1ccc(Br)c(F)c1 | 848417 | [O][=C][Branch1][O][O][C][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][Branch2] | c14ccc(Br)c(F)c1.n15cncn1.O=C24.C3C5.O23 |
O=C(Cn1cnc2sc3c(c2c1=O)CCC3)c1ccccc1 | 125230 | [O][=C][Branch2][Ring1][#Branch1][C][N][C][=N][C][S][C][=C][Branch1][Branch2][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][C][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | n15cnc2sc3c(c2c1=O)CCC3.c14ccccc1.O=C4C5 |
CCn1nc(C)c(C(=O)Nc2cnn(CC)c2C(N)=O)c1C | 62610 | [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][Ring1][C][C][C][=Ring1][#Branch1][C][Branch1][C][N][=O][=C][Ring2][Ring1][Ring1][C] | n17nc(C)c6c1C.c14cnn8c15.C36=O.C5(N)=O.CC7.N34.C8C |
C#CCN1CCC(C(=O)Nc2cc3c(cc2C(C)=O)OCO3)CC1 | 927119 | [C][#C][C][N][C][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][C][Branch1][C][C][=O][O][C][O][Ring1][#Branch2][C][C][Ring2][Ring1][Branch1] | c16cc2c(cc18)OCO2.N15CCC7CC1.C#CC5.C47=O.C8(C)=O.N46 |
NC(=O)N1CCCN(Cc2cnc(C3CCCC3)s2)CC1 | 1920242 | [N][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][C][C][C][=C][N][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][S][Ring1][#Branch2][C][C][Ring2][Ring1][C] | N14CCCN5CC1.c16cnc7s1.C17CCCC1.NC4=O.C56 |
CC(C)(C)CC(C)(C)NC(=O)Cn1nnc2ccccc2c1=O | 160846 | [C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | n15nnc2ccccc2c1=O.CC(C)(C)CC4(C)C.C3(=O)C5.N34 |
CN(Cc1cc(-c2ccccc2)no1)C(=O)CCCS(N)(=O)=O | 1034394 | [C][N][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=Branch1][C][=O][C][C][C][S][Branch1][C][N][=Branch1][C][=O][=O] | C3(=O)CCCS(N)(=O)=O.c15cc6no1.c16ccccc1.CN34.C45 |
Cc1nc(N(C)CCN2CCCCC2=O)c2ccsc2n1 | 754117 | [C][C][=N][C][Branch1][S][N][Branch1][C][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][=O][=C][C][=C][S][C][Ring1][Branch1][=N][Ring2][Ring1][Ring2] | Cc1nc4c2ccsc2n1.N15CCCCC1=O.N34C.C3C5 |
CC1CNC(=O)CCN1Cc1cc(=O)c2cccc(F)c2[nH]1 | 1424143 | [C][C][C][N][C][=Branch1][C][=O][C][C][N][Ring1][Branch2][C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][NH1][Ring1][N] | c14cc(=O)c2cccc(F)c2[nH]1.CC1CNC(=O)CCN13.C34 |
COCCN(C)C(=O)NC(C)c1ccc(OC)c(F)c1 | 774508 | [C][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2] | c18ccc5c(F)c1.C4C6.N26C.C23=O.C78C.CO4.N37.O5C |
N#CCCn1ccc(C=Cc2ccccc2)cc1=O | 791905 | [N][#C][C][C][N][C][=C][C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring1][=C][=O] | n14ccc(C=3)cc1=O.C=3c1ccccc1.N#CCC4 |
Cc1cc(NCc2cccs2)n2nc(-c3ccco3)nc2n1 | 281414 | [C][C][C][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][=C][Ring1][#Branch2][N][=Ring2][Ring1][Branch1] | Cc1cc5n2nc7nc2n1.c16cccs1.c17ccco1.N45.C46 |
CC(C(=O)Nc1ccc2[nH]ccc2c1)N1Cc2ccccc2C1=O | 426038 | [C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O] | N15Cc2ccccc2C1=O.c14ccc2[nH]ccc2c1.CC5C3=O.N34 |
NC(=O)COCc1nc(C2CC2)nn1-c1cccc(Cl)c1 | 883356 | [N][C][=Branch1][C][=O][C][O][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][N][Ring1][Branch2][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c15nc7nn16.c16cccc(Cl)c1.NC(=O)C3.C17CC1.O34.C45 |
O=C(Cc1csc(-c2ccccc2)n1)NCC1CCOC1 | 553881 | [O][=C][Branch2][Ring1][Ring1][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][N][C][C][C][C][O][C][Ring1][Branch1] | c15csc7n1.c17ccccc1.C16CCOC1.O=C3C5.N34.C46 |
Cc1ccc(Oc2ncccc2CNC(=O)C2CC3C=CC2C3)cn1 | 226417 | [C][C][=C][C][=C][Branch2][Ring1][O][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1][C][=N][Ring2][Ring1][Branch2] | Cc1ccc6cn1.c15ncccc19.C18CC2C=CC1C2.C48=O.O56.C79.N47 |
CCc1onc(C)c1NC(=O)NCc1ccc(F)c(Cl)c1 | 1907467 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | c17ccc(F)c(Cl)c1.c16onc(C)c15.C23=O.CC6.N25.N34.C47 |
CCc1ccc(NC(=O)CCSc2nncn2C)cc1 | 1586911 | [C][C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][S][C][=N][N][=C][N][Ring1][Branch1][C][C][=C][Ring2][Ring1][C] | c16ccc5cc1.c17nncn1C.C3(=O)CC4.CC6.N35.S47 |
Cc1csc(=O)n1CC(=O)OCc1ccccc1Br | 1191468 | [C][C][=C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | Cc1csc(=O)n14.c15ccccc1Br.C4C2=O.O23.C35 |
CCC(C)NC(=O)CNC(=O)c1ccc(OC)c(OC)c1 | 392291 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c18ccc4c5c1.CCC6C.C2(=O)C7.C38=O.N26.N37.O4C.O5C |
COC1CCCCC1OC(=O)c1ccc2c(c1)[nH]c(=O)n2C | 1047923 | [C][O][C][C][C][C][C][C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=Branch1][C][=O][N][Ring1][#Branch1][C] | c16ccc2c(c1)[nH]c(=O)n2C.C14CCCCC15.C36=O.CO4.O35 |
CC(NC(=O)c1ccoc1)C(=O)N1CCCC1c1cccs1 | 650394 | [C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1] | N13CCCC16.CC4C3=O.c15ccoc1.c16cccs1.C25=O.N24 |
CSc1cccc(NC(=O)NCCCN2CCCCCC2=O)c1 | 1649011 | [C][S][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][C][C][Ring1][#Branch1][=O][=C][Ring2][Ring1][Branch1] | N17CCCCCC1=O.c18cccc6c1.C5CC7.C34=O.CS8.N36.N45 |
COc1ccc2c(c1)CC(C(=O)NCCN1CCOCC1)CO2 | 281763 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][O][Ring2][Ring1][C] | c14ccc2c(c1)CC7CO2.N16CCOCC1.C37=O.C5C6.CO4.N35 |
O=C(CC1CCCC1)NCc1coc(-c2cccs2)n1 | 209783 | [O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][N][C][C][=C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2] | c15coc7n1.C16CCCC1.c17cccs1.O=C3C6.N34.C45 |
Cc1ccc(-c2nnc(CNC(=O)Cn3nc(C)c(C)c3C)o2)cn1 | 1794448 | [C][C][=C][C][=C][Branch2][Ring1][P][C][=N][N][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][O][Ring2][Ring1][C][C][=N][Ring2][Ring1][Branch2] | n16nc(C)c(C)c1C.Cc1ccc8cn1.c18nnc7o1.C4(=O)C6.C57.N45 |
CN(C)C(=O)c1cc(NC(=O)c2cc(C3CC3)on2)ccc1Cl | 1230639 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][N][=Ring1][Branch2][=C][C][=C][Ring1][P][Cl] | c18cc6ccc1Cl.c17cc9on1.CN4C.C48=O.C57=O.C19CC1.N56 |
COC(=O)CNC(=O)Cc1c(Cl)cccc1Cl | 412238 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | c15c(Cl)cccc1Cl.C2(=O)C4.C3(=O)C5.CO2.N34 |
O=C(Cc1ccc(O)cc1)NCCCN1CCCCCC1=O | 1534361 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C][C][N][C][C][C][C][C][C][Ring1][#Branch1][=O] | N14CCCCCC1=O.c15ccc(O)cc1.O=C2C5.C3CC4.N23 |
COC(=O)COc1ccc(S(=O)(=O)N(C)C2CC2)cc1 | 1659485 | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][Ring1][C][=C][Ring1][=C] | c15ccc(S6(=O)=O)cc1.C3(=O)C4.N67C.C17CC1.CO3.O45 |
CCc1[nH]ncc1C(=O)NCCC(=O)Nc1cccc(Cl)c1C | 947335 | [C][C][C][NH1][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C] | c15cccc(Cl)c1C.c17[nH]ncc16.C4CC3=O.C26=O.CC7.N24.N35 |
COc1cccc(C(=O)CN2CC(C)OC(C)C2)c1 | 457181 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][=C][Ring1][P] | N14CC(C)OC(C)C1.c13cccc5c1.C5(=O)C4.CO3 |
COCc1nn(Cc2cnn(-c3ccccc3)n2)c(=O)o1 | 1328413 | [C][O][C][C][=N][N][Branch2][Ring1][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][C][=Branch1][C][=O][O][Ring2][Ring1][C] | c16nn5c(=O)o1.c17cnn8n1.c18ccccc1.CO4.C46.C57 |
O=C(c1csnn1)N1CCOC(CC2CCCCC2)C1 | 220795 | [O][=C][Branch1][Branch2][C][=C][S][N][=N][Ring1][Branch1][N][C][C][O][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=N] | N13CCOC5C1.C16CCCCC1.c14csnn1.O=C34.C56 |
COc1cc(N)c2c(C(=O)NC(C)(C)C)nccc2c1OC | 1530412 | [C][O][C][=C][C][Branch1][C][N][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][C][Ring1][=N][=C][Ring2][Ring1][C][O][C] | c14cc(N)c2c7nccc2c15.C6(C)(C)C.C37=O.CO4.N36.O5C |
O=C(NCCn1nnn(-c2cccs2)c1=O)c1cccs1 | 1025090 | [O][=C][Branch2][Ring1][Branch1][N][C][C][N][N][=N][N][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][#Branch2][=O][C][=C][C][=C][S][Ring1][Branch1] | n16nnn7c1=O.c17cccs1.c15cccs1.O=C35.C4C6.N34 |
CC(Nc1ccc(=O)n(C)c1)c1ccc(F)c(F)c1 | 1639362 | [C][C][Branch1][S][N][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][Branch2][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c13ccc(=O)n(C)c1.c14ccc(F)c(F)c1.CC24.N23 |
Cn1ccc(NC(=O)c2cc(C(=O)Nc3ccn(C)n3)n(C)n2)n1 | 335227 | [C][N][C][=C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][N][Branch1][C][C][N][=Ring1][#C][=N][Ring2][Ring1][#Branch1] | c18cc9n(C)n1.Cn1ccc6n1.c17ccn(C)n1.C48=O.C59=O.N46.N57 |
O=C(NCCOc1ccc(F)cc1)c1ccccc1F | 100419 | [O][=C][Branch1][S][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c14ccc(F)cc1.c16ccccc1F.O=C26.C5C3.N25.O34 |
CC(CCc1ccccc1)NC(=O)c1ccc(-n2cccn2)nc1 | 687430 | [C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][N][=C][Ring1][O] | c15ccc7nc1.c16ccccc1.CC4CC6.n17cccn1.C35=O.N34 |
CC1CN(C(=O)C2CCN(c3ccc(F)c(F)c3)C2=O)C(C)CO1 | 1861244 | [C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][C][C][N][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][=N][=O][C][Branch1][C][C][C][O][Ring2][Ring1][#Branch1] | CC1CN4C(C)CO1.c16ccc(F)c(F)c1.C15CCN6C1=O.C45=O |
Cc1ccc(CNC(=O)N(C)CC2COc3ccccc3O2)cn1 | 623886 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][=N][Ring2][Ring1][#Branch1] | C18COc2ccccc2O1.Cc1ccc9cn1.C45=O.N57C.C69.N46.C78 |
Cc1occc1C(=O)N1CCCC(Nc2ccc(F)c(F)c2)C1 | 274387 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][#C] | c14ccc(F)c(F)c1.N13CCCC5C1.Cc1occc16.C36=O.N45 |
Cc1ccc(NC(=O)COC(=O)Cc2ccc(F)c(F)c2)cc1 | 1296690 | [C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch1] | c17ccc(F)c(F)c1.Cc1ccc6cc1.C4(=O)C5.C3(=O)C7.N46.O35 |
COC(=O)c1c(CC(C)C)csc1NC(=O)C(C)OC | 1162711 | [C][O][C][=Branch1][C][=O][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=C][S][C][=Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C] | c16c7csc15.C3(=O)C4C.C7C(C)C.C26=O.CO2.N35.O4C |
CC1(C)COCCN1C(=O)c1ccc(=O)n(-c2ccc(F)cc2)n1 | 802797 | [C][C][Branch1][C][C][C][O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring1][=C] | CC1(C)COCCN13.c14ccc(=O)n5n1.c15ccc(F)cc1.C34=O |
O=C(Cc1c(F)cccc1F)Nc1ccn(CCc2ccncc2)n1 | 1297519 | [O][=C][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C][C][=C][N][Branch1][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=Ring1][=N] | c16c(F)cccc1F.c14ccn5n1.c17ccncc1.O=C3C6.C5C7.N34 |
CC(c1nc(Cc2ccccc2)n[nH]1)n1cnc2ccccc2c1=O | 881015 | [C][C][Branch2][Ring1][Ring1][C][=N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | n13cnc2ccccc2c1=O.c14nc5n[nH]1.c16ccccc1.CC34.C56 |
Cc1cccc(C(=O)NCCc2nc(C(C)C)no2)c1 | 922779 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][O][Ring1][Branch2][=C][Ring2][Ring1][Ring1] | Cc1cccc5c1.c16nc7no1.C35=O.C4C6.C7(C)C.N34 |
COc1ccc(C(=O)C(C)Sc2nncs2)cc1OC | 804003 | [C][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=C][S][Ring1][Branch1][C][=C][Ring1][S][O][C] | c13ccc6cc14.C6(=O)C5C.c17nncs1.CO3.S57.O4C |
O=C(NCC1CCCCC1)c1ccc2ccnn2c1 | 1714943 | [O][=C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][=N][N][Ring1][Branch1][C][=Ring1][=Branch2] | c15ccc2ccnn2c1.C16CCCCC1.O=C35.N34.C46 |
CN(C)C(=O)c1cccc(C(=O)N(C)C)c1OC1CC1 | 1474701 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][O][O][C][C][C][Ring1][Ring1] | c16cccc7c15.CN2C.C26=O.C37=O.N3(C)C.C14CC1.O45 |
Cc1ccc(C)c(NC(=O)Cc2csc(N3CCCC3=O)n2)c1 | 163265 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=N][Ring1][O][=C][Ring2][Ring1][=Branch1] | Cc1ccc(C)c5c1.c16csc7n1.N17CCCC1=O.C4(=O)C6.N45 |
COc1ccc(CCNC(=O)CCc2c(C)noc2C)cc1 | 1801578 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring2] | c14ccc6cc1.c17c(C)noc1C.C3(=O)CC7.C6C5.CO4.N35 |
CCNC(=O)NCCOC(=O)c1cc(C)c(Br)cc1C | 1413428 | [C][C][N][C][=Branch1][C][=O][N][C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][C] | c18cc(C)c(Br)cc1C.C34=O.C7C5.C28=O.CC6.N36.N47.O25 |
Cn1cc(NC(=O)C2CCCN(C(=O)c3ccco3)C2)cn1 | 381451 | [C][N][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][=N][C][=N][Ring2][Ring1][Branch1] | C18CCCN5C1.Cn1cc6cn1.c17ccco1.C48=O.C57=O.N46 |
CCN(Cc1nc2ccccc2c(=O)[nH]1)C(C)C(=O)N1CCCCC1 | 1576943 | [C][C][N][Branch2][Ring1][Ring1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | c17nc2ccccc2c(=O)[nH]1.N13CCCCC1.C6(C)C3=O.N456.CC4.C57 |
Cc1cccc(CNC(=O)CN(C)c2ccccc2)n1 | 689537 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | Cc1cccc7n1.c16ccccc1.C3(=O)C5.N56C.C47.N34 |
O=C(Cc1ccc(F)cc1F)N1CCN(c2ccccc2O)CC1 | 1904981 | [O][=C][Branch1][=C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][=N] | c15ccc(F)cc1F.N13CCN4CC1.c14ccccc1O.O=C3C5 |
Nc1ccccc1CCC(=O)Nc1ccc2c(c1)OCCO2 | 1620765 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c14ccc2c(c1)OCCO2.Nc1ccccc15.C5CC3=O.N34 |
O=C(c1ccco1)N1CCN(C(=O)C2CC3CCC2O3)CC1 | 1041613 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][O][Ring1][Branch1][C][C][Ring1][#C] | N14CCN5CC1.C17CC2CCC1O2.c16ccco1.O=C46.C57=O |
CCC1CCC(NC(=O)Nc2cnn(C)c2)CC1 | 1229851 | [C][C][C][C][C][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][Ring1][S] | C17CCC6CC1.c15cnn(C)c1.C34=O.CC7.N36.N45 |
CCOc1ccc(CNC(=O)Cn2ncc3c(Cl)cccc32)cc1 | 141233 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][N][N][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | n18ncc2c(Cl)cccc21.c16ccc9cc1.C4(=O)C8.CC5.O56.C79.N47 |
CCOC(=O)c1nn(-c2ccccc2F)c(N)c1C#N | 506898 | [C][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][C][N][=C][Ring1][=N][C][#N] | c15nn6c(N)c1C#N.c16ccccc1F.C35=O.CC4.O34 |
CCCn1c(N)c(NC(=O)c2ccsc2)c(=O)n(CCC)c1=O | 512079 | [C][C][C][N][C][Branch1][C][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][Ring2][Ring1][Ring1][=O] | n16c(N)c4c(=O)n7c1=O.c15ccsc1.CCC6.C35=O.C7CC.N34 |
CCC(C)OC(=O)Cn1c(=O)oc2cccc(N)c21 | 1068113 | [C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][Ring1][O] | n15c(=O)oc2cccc(N)c21.CCC4C.C3(=O)C5.O34 |
NC(=O)CNC(=O)c1ccccc1NC(=O)c1ccsc1 | 910798 | [N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1] | c16ccccc15.c17ccsc1.NC(=O)C4.C26=O.C37=O.N24.N35 |
O=C(NCc1ccco1)NCC1(c2ccc(F)cc2)CCOCC1 | 752913 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][N][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][O][C][C][Ring1][=N] | C189CCOCC1.c19ccc(F)cc1.c17ccco1.O=C34.N35.C57.N46.C68 |
Cc1ccc(CNC(=O)Nc2cnn(-c3ccccc3F)c2)s1 | 1311303 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][N][S][Ring2][Ring1][=Branch1] | c19ccccc1F.Cc1ccc8s1.c17cnn9c1.C45=O.C68.N46.N57 |
COc1cccc(S(=O)(=O)N2CCc3[nH]cnc3C2)c1 | 868335 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][NH1][C][=N][C][=Ring1][Branch1][C][Ring1][=Branch2][=C][Ring2][Ring1][C] | c14cccc(S5(=O)=O)c1.N15CCc2[nH]cnc2C1.CO4 |
CCc1nc(C2CCCN2C(=O)C2Cc3ccccc3O2)no1 | 1104928 | [C][C][C][=N][C][Branch2][Ring1][=Branch2][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=N][O][Ring2][Ring1][Branch1] | C15Cc2ccccc2O1.c16nc7no1.C17CCCN14.C45=O.CC6 |
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