SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1noc(C2CCCN(C(=O)Nc3ccncc3)C2)n1 | 771719 | [C][C][=N][O][C][Branch2][Ring1][Branch2][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][#C][=N][Ring2][Ring1][Ring2] | C17CCCN4C1.Cc1noc7n1.c16ccncc1.C45=O.N56 |
COCC(=O)N(Cc1cccc(C)n1)Cc1cccc(C)n1 | 1897240 | [C][O][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1] | c16cccc(C)n1.c17cccc(C)n1.C3C2=O.N245.CO3.C46.C57 |
Cc1cc(Oc2cnc(-c3ccccc3)nc2)nc(C)n1 | 477368 | [C][C][=C][C][Branch2][Ring1][Ring2][O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][=N][C][Branch1][C][C][=N][Ring2][Ring1][Ring2] | Cc1cc4nc(C)n1.c15cnc6nc1.c16ccccc1.O45 |
Cc1cc(C)n2nc(SCC(=O)OC(C)(C)C)nc2n1 | 93416 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch1][S][S][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][=C][Ring1][=C][N][=Ring2][Ring1][Ring1] | Cc1cc(C)n2nc6nc2n1.C5C3=O.C4(C)(C)C.S56.O34 |
O=C(Cc1ccccc1Cl)NC1CCN(c2nccs2)CC1 | 1499140 | [O][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][O] | c16ccccc1Cl.C15CCN4CC1.c14nccs1.O=C3C6.N35 |
CNC(=O)C1CC2CN(C(=O)c3cccc(C#N)c3)CC2N1C(C)=O | 1509392 | [C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][C][Ring1][#C][N][Ring2][Ring1][C][C][Branch1][C][C][=O] | C17CC2CN5CC2N16.c18cccc(C#N)c1.C47=O.C58=O.C6(C)=O.CN4 |
O=C(Nc1cc(C(F)(F)F)ccc1-n1cccn1)C1CC1 | 262411 | [O][=C][Branch2][Ring1][O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N][C][=C][C][=N][Ring1][Branch1][C][C][C][Ring1][Ring1] | c13cc5ccc16.n16cccn1.C5(F)(F)F.O=C24.C14CC1.N23 |
CCOc1ccc(C(C)NC(=O)c2cccn2C)cc1 | 1868494 | [C][C][O][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][C][=C][Ring1][P] | c15ccc8cc1.c17cccn1C.C68C.C37=O.CC4.O45.N36 |
CCC(C)C(NC(=O)c1ccc(Cl)c(Cl)c1)C(N)=O | 924173 | [C][C][C][Branch1][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Branch1][C][N][=O] | CCC(C)C3C(N)=O.c14ccc(Cl)c(Cl)c1.C24=O.N23 |
CC(=O)Nc1cc(S(=O)(=O)N(C)Cc2ccsc2)ccc1C | 998000 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][S][C][=Ring1][Branch1][=C][C][=C][Ring1][P][C] | c16cc(S5(=O)=O)ccc1C.c17ccsc1.CC3=O.N45C.N36.C47 |
Cc1n[nH]c(C)c1CC(=O)Nc1cccc(-n2cnnn2)c1 | 536561 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O] | Cc1n[nH]c(C)c15.c14cccc6c1.n16cnnn1.C5C3=O.N34 |
CCCNC(=O)C(C)NC(=O)c1ccccc1SC | 435401 | [C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C] | c16ccccc17.C2(=O)C5C.CCC4.C36=O.N24.N35.S7C |
CNc1ccc(Cl)cc1C(=O)NCc1cnc(C)s1 | 723008 | [C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][N][=C][Branch1][C][C][S][Ring1][=Branch1] | c14ccc(Cl)cc15.c16cnc(C)s1.C25=O.CN4.N23.C36 |
Cc1cnc(NC(=O)C2CC(=O)N(c3ccccc3C)C2)s1 | 253570 | [C][C][=C][N][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][S][Ring2][Ring1][Branch1] | C16CC(=O)N7C1.c17ccccc1C.Cc1cnc5s1.C46=O.N45 |
CCOC(=O)c1snnc1-c1ccc(OC)c(OC)c1 | 1035402 | [C][C][O][C][=Branch1][C][=O][C][S][N][=N][C][=Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c17ccc4c5c1.c16snnc17.C26=O.CC3.O23.O4C.O5C |
C=CCCS(=O)(=O)NC1CCC(Oc2ccc(C#N)cn2)CC1 | 1428949 | [C][=C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][C][Ring1][#C] | c13ccc(C#N)cn1.C=CCCS5(=O)=O.C16CCC4CC1.N56.O34 |
CN(C)C(=O)CNc1ccccc1S(N)(=O)=O | 462267 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][N][=Branch1][C][=O][=O] | c14ccccc1S(N)(=O)=O.C2(=O)C3.CN2C.N34 |
COC(=O)CCSc1nc2sc3c(c2c(=O)n1C)CCC3 | 152031 | [C][O][C][=Branch1][C][=O][C][C][S][C][=N][C][S][C][=C][Branch1][N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][C][C][Ring1][#Branch2] | c16nc2sc3c(c2c(=O)n1C)CCC3.C4(=O)CC5.CO4.S56 |
Cc1ccc(-c2nc(C(=O)NC3(C#N)CCCC3)cs2)o1 | 1757980 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][C][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][C][C][Ring1][#Branch1][=C][S][Ring1][#C][O][Ring2][Ring1][Ring2] | C15(C#N)CCCC1.Cc1ccc7o1.c17nc6cs1.C46=O.N45 |
O=C(NC1CCCC1)C1CCCN(C(=O)NC2CC2)C1 | 594620 | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][C][C][C][N][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][Ring1][N] | C18CCCN4C1.C16CCCC1.O=C38.C45=O.C17CC1.N36.N57 |
CC(OCCCNC(=O)C(C)(C)C#N)c1ccccc1 | 535308 | [C][C][Branch2][Ring1][Ring1][O][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2(=O)C(C)(C)C#N.c16ccccc1.C4CC5.CC36.O34.N25 |
COc1ccc2c(cnn2CCC(=O)Nc2ccc(C)cc2)c1 | 541026 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=N][N][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1] | c14ccc2c(cnn26)c1.c15ccc(C)cc1.C6CC3=O.CO4.N35 |
COC(=O)CCCN(C)C(=O)c1c(C)nn2c(C)cc(C)nc12 | 1119999 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][C][=Ring1][N][Ring1][Branch2] | c16c(C)nn2c(C)cc(C)nc12.C3(=O)CCC5.N45C.C46=O.CO3 |
COC(=O)Cn1cc(S(=O)(=O)N2CCOCC2)ccc1=O | 909517 | [C][O][C][=Branch1][C][=O][C][N][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][Ring1][#C][=O] | n15cc(S4(=O)=O)ccc1=O.N14CCOCC1.C3(=O)C5.CO3 |
Cc1cc(C)c(C(=O)NCc2cccc(-c3nc[nH]n3)c2)c(C)c1 | 1394808 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][=C][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] | Cc1cc(C)c6c(C)c1.c17cccc8c1.c18nc[nH]n1.C46=O.N45.C57 |
NC(=O)c1ccnc(-c2cc(F)cc(C(F)(F)F)c2)c1 | 1504581 | [N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][=C][Ring1][P] | c15cc4cc(F)c1.c13ccnc5c1.C4(F)(F)F.NC3=O |
COC(=O)c1nn(C)c(N)c1-c1cc(C(C)C)ccc1OC | 558091 | [C][O][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][Branch1][C][N][=C][Ring1][#Branch1][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][C][=C][Ring1][=Branch2][O][C] | c14nn(C)c(N)c16.c16cc5ccc13.C24=O.C5(C)C.CO2.O3C |
Cc1nc(C2Nc3ccccc3C(=O)N2c2ccccc2)cs1 | 1777152 | [C][C][=N][C][Branch2][Ring1][#Branch2][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring2][Ring1][=Branch1] | C15Nc2ccccc2C(=O)N14.Cc1nc5cs1.c14ccccc1 |
COCC(O)CN(C)C(=O)C(NC(C)=O)C(C)C | 570792 | [C][O][C][C][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][C][C] | C1(=O)C5C(C)C.C3C(O)C4.N14C.C2(C)=O.CO3.N25 |
COC(=O)c1ccc2c(c1)CN(CC(F)(F)F)CC2 | 1256149 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][N] | c15ccc2c(c1)CN4CC2.C4C(F)(F)F.C35=O.CO3 |
CCOC(=O)C1=C(C)C(S(=O)(=O)NCc2ccccc2)C(C)=N1 | 863111 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=N][Ring2][Ring1][C] | C3(=O)C1=C(C)C(S6(=O)=O)C(C)=N1.c17ccccc1.CC4.O34.N56.C57 |
CC(C)OCC(=O)NC(C)C(=O)NCc1ccco1 | 690408 | [C][C][Branch1][C][C][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | C6(C)C3=O.c18ccco1.C5C2=O.CC4C.O45.N26.N37.C78 |
COCc1nc2cc(C)c(C)cc2n1CCOc1cccc(N)c1 | 793253 | [C][O][C][C][=N][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][N][Ring1][O][C][C][O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] | c17nc2cc(C)c(C)cc2n16.c15cccc(N)c1.C6C4.CO3.C37.O45 |
O=C(NCCc1cn2ccsc2n1)c1c[nH]nc1C1CCCCC1 | 1407156 | [O][=C][Branch1][S][N][C][C][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][C][=C][NH1][N][=C][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1] | c16cn2ccsc2n1.c15c[nH]nc17.C17CCCCC1.O=C35.C4C6.N34 |
COC1CCCC(OC(=O)Cn2cc(Br)ccc2=O)C1 | 1057916 | [C][O][C][C][C][C][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=O][C][Ring2][Ring1][C] | n16cc(Br)ccc1=O.C14CCCC5C1.C3(=O)C6.CO4.O35 |
CCOCCCNC(=O)C1CCN(c2ccc(C)c(C)c2)C1=O | 736119 | [C][C][O][C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring1][=N][=O] | c18ccc(C)c(C)c1.C17CCN8C1=O.C5CC6.C37=O.CC4.O45.N36 |
C=CCNC(=O)CSc1nccn1-c1ccc(C)c(C)c1 | 211789 | [C][=C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2] | c15ccc(C)c(C)c1.c16nccn15.C2(=O)C4.C=CC3.N23.S46 |
COc1ccc(OCCN(C)C(=O)c2cc(C)sc2C)cc1 | 829856 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring2] | c15ccc6cc1.c18cc(C)sc1C.C4C7.N37C.C38=O.CO5.O46 |
COc1ccc(-c2cc(CO)c(=O)[nH]n2)c(OC)c1 | 1244045 | [C][O][C][=C][C][=C][Branch1][S][C][C][=C][Branch1][Ring1][C][O][C][=Branch1][C][=O][NH1][N][=Ring1][=Branch2][C][Branch1][Ring1][O][C][=C][Ring1][P] | c13ccc6c4c1.c16cc5c(=O)[nH]n1.CO3.C5O.O4C |
Cc1occc1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 | 97019 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | S4(=O)(=O)c1ccccc1.N13CCN4CC1.Cc1occc15.C35=O |
CN(CCc1ccc(F)cc1)C(=O)Cn1nnc(-c2ccccc2)n1 | 769153 | [C][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O] | c16ccc(F)cc1.n15nnc7n1.c17ccccc1.C3(=O)C5.CN34.C4C6 |
c1cnc(-c2nc(CN3CCCC(c4ccncn4)C3)cs2)nc1 | 1911783 | [C][=C][N][=C][Branch2][Ring1][#C][C][=N][C][Branch2][Ring1][Ring2][C][N][C][C][C][C][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][C][Ring1][N][=C][S][Ring2][Ring1][C][N][=C][Ring2][Ring1][Branch2] | N15CCCC8C1.c1cnc7nc1.c17nc6cs1.c18ccncn1.C56 |
COc1ccc(C(=O)N2CCOc3ccc(F)cc32)cc1OC | 847477 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C] | N14CCOc2ccc(F)cc21.c15ccc7cc16.C47=O.CO5.O6C |
CC(C)(C(=O)NCc1cc(=O)[nH]c2ccccc12)c1cccc(F)c1 | 1280978 | [C][C][Branch1][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c16cc(=O)[nH]c2ccccc12.c15cccc(F)c1.CC5(C)C3=O.N34.C46 |
Cc1cccc(NC(=O)Cn2cnc3sc(C)c(C)c3c2=O)c1 | 6529 | [C][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][C][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][C][Ring1][O][=O][=C][Ring2][Ring1][=Branch1] | n16cnc2sc(C)c(C)c2c1=O.Cc1cccc5c1.C4(=O)C6.N45 |
CN(C)S(=O)(=O)c1cccc(CSc2nncs2)c1 | 73529 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][C][S][C][=N][N][=C][S][Ring1][Branch1][=C][Ring1][=N] | S4(=O)(=O)c1cccc5c1.c16nncs1.CN4C.C35.S36 |
Cc1ccc(C(C#N)CC(=O)NCc2ccncc2)cc1 | 788355 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][Branch1][Ring1][C][#N][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | Cc1ccc5cc1.C5(C#N)CC3=O.c16ccncc1.N34.C46 |
CC(C)(C)c1ncc(CN2CC(=O)NC3CCCCC32)s1 | 1435160 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][Branch2][Ring1][Ring1][C][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][Ring1][O][S][Ring1][P] | N14CC(=O)NC2CCCCC21.c15ncc6s1.CC5(C)C.C46 |
Cc1ccc(NC(=O)CCCNC(=O)C2CC2)cc1S(C)(=O)=O | 1906140 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][C][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1ccc6cc1S(C)(=O)=O.C3(=O)CCC5.C47=O.C17CC1.N36.N45 |
Cc1nnc(SCc2nc3ccccc3[nH]2)n1N | 337706 | [C][C][=N][N][=C][Branch1][S][S][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][Ring1][S][N] | c15nc2ccccc2[nH]1.Cc1nnc6n1N.S46.C45 |
OC1CCN(Cc2ccc(F)cc2)C1Cc1cccnc1 | 1926886 | [O][C][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | OC1CCN3C14.c15ccc(F)cc1.c16cccnc1.C35.C46 |
O=C(Cc1cn2ccsc2n1)Nc1ccc(Cl)cc1F | 171345 | [O][=C][Branch1][=C][C][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F] | c15cn2ccsc2n1.c14ccc(Cl)cc1F.O=C3C5.N34 |
Cc1cccc(OC2CCN(C(=O)c3cc(C4CC4)n[nH]3)CC2)c1 | 1157347 | [C][C][=C][C][=C][C][Branch2][Ring1][#C][O][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][NH1][Ring1][Branch2][C][C][Ring1][S][=C][Ring2][Ring1][#Branch1] | Cc1cccc7c1.C16CCN5CC1.c18cc9n[nH]1.C58=O.C19CC1.O67 |
CC(=O)Nc1ccc(Nc2nn3c(nc4ccccc43)[nH]2)cc1 | 1529950 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=N][N][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][NH1][Ring1][N][C][=C][Ring2][Ring1][Ring1] | c16nn2c(nc3ccccc32)[nH]1.c17ccc8cc1.CC5=O.N57.N68 |
COc1ccc2c(c1)CN(C(=O)c1[nH]nc3c1CCCC3)CC2 | 1580222 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][NH1][N][=C][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][C] | c15ccc2c(c1)CN4CC2.c16[nH]nc2c1CCCC2.C46=O.CO5 |
COc1ccc(CCC(=O)N(C)CC2(O)CCCC2)cc1OC | 1324266 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][O][C] | c14ccc8cc15.C17(O)CCCC1.C8CC3=O.N36C.CO4.C67.O5C |
NC(=O)c1ccc(-c2nnn(CCCOc3ccccc3)n2)cc1 | 162649 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][=N][N][Branch1][=N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c16ccc8cc1.c18nnn7n1.c15ccccc1.C7CC4.NC6=O.O45 |
Cc1cc(C)cc(N(CC(=O)NC(C)C)S(C)(=O)=O)c1 | 320513 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch1][N][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Ring1] | Cc1cc6cc(C)c1.C3C2=O.S5(C)(=O)=O.N356.C4(C)C.N24 |
Cc1nccc(CNC(=O)c2csc(CC(C)C)n2)n1 | 1836571 | [C][C][=N][C][=C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][Ring1][=Branch2][=N][Ring2][Ring1][Ring1] | Cc1nccc6n1.c15csc7n1.C7C(C)C.C35=O.C46.N34 |
CC=CCOC1CCCN(C(=O)c2ccc(Br)cc2)C1 | 475199 | [C][C][=C][C][O][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][#C] | C15CCCN3C1.c16ccc(Br)cc1.C=7C4.C36=O.CC=7.O45 |
Cc1ccc(C)c(OCc2cc(C(=O)NCc3nnc(C)o3)no2)c1 | 916492 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][N][O][C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1][=N][O][Ring1][#C][=C][Ring2][Ring1][Branch2] | Cc1ccc(C)c6c1.c19cc8no1.c1%10nnc(C)o1.C48=O.O56.C59.N47.C7%10 |
CC(=O)c1c(C)ccc(NC(=O)OC(C)(C)C)c1O | 86778 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C][O] | c16c(C)ccc5c1O.C4(C)(C)C.CC6=O.C23=O.N35.O24 |
Cc1nc2ccc(NC(=O)c3cnc(C4CCCO4)s3)cc2s1 | 1341037 | [C][C][=N][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][S][Ring2][Ring1][=Branch1] | Cc1nc2ccc6cc2s1.c17cnc8s1.C18CCCO1.C57=O.N56 |
NC(=O)c1cc(NC(=O)Nc2ccccc2OCC2CC2)ccc1F | 1164232 | [N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][Ring1][Ring1][=C][C][=C][Ring2][Ring1][Branch1][F] | c19cc7ccc1F.c18ccccc16.NC9=O.C34=O.C1%10CC1.N37.N48.O56.C5%10 |
COC(=O)c1ccccc1N(C)c1ncnc(N)c1N | 538771 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=N][C][=N][C][Branch1][C][N][=C][Ring1][#Branch1][N] | c13ncnc(N)c1N.c15ccccc14.C25=O.N34C.CO2 |
Cc1ccc(NC(=O)C(C)Sc2n[nH]c(N)n2)c(F)c1 | 1800963 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][NH1][C][Branch1][C][N][=N][Ring1][=Branch1][C][Branch1][C][F][=C][Ring2][Ring1][Ring1] | Cc1ccc5c(F)c1.c16n[nH]c(N)n1.C3(=O)C4C.N35.S46 |
CS(=O)(=O)c1cccnc1C1CCCN(C(=O)c2cccnc2)C1 | 1609305 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=C] | CS(=O)(=O)c1cccnc15.C15CCCN3C1.c14cccnc1.C34=O |
Cn1cc(C(=O)Nc2ccccc2C#N)c(=O)c2cc(F)ccc21 | 547645 | [C][N][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][#Branch1] | Cn1cc5c(=O)c2cc(F)ccc21.c14ccccc1C#N.C35=O.N34 |
CCC(=O)Nc1ccc(S(=O)(=O)NCC2CC2)cc1 | 1830667 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][=C][Ring1][=C] | c16ccc(S5(=O)=O)cc1.CCC3=O.C17CC1.N36.N45.C47 |
C#Cc1cccc(N(C(=O)CCc2c(C)noc2C)C(C)C)c1 | 1887665 | [C][#C][C][=C][C][=C][C][Branch2][Ring1][O][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch1] | C#Cc1cccc5c1.c16c(C)noc1C.C3(=O)CC6.N345.C4(C)C |
Cc1cc(NC(=O)c2ccc(CN(C)C(=O)C(C)C)cc2)[nH]n1 | 1213070 | [C][C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][=C][NH1][N][=Ring2][Ring1][=Branch1] | c17ccc8cc1.Cc1cc6[nH]n1.C4(=O)C(C)C.C37=O.N45C.N36.C58 |
COc1c2c(c(S(=O)(=O)NCCO)c3c1OCO3)CCN(C)C2 | 524142 | [C][O][C][=C][C][=Branch2][Ring1][Branch2][=C][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][=C][Ring1][=N][O][C][O][Ring1][Branch1][C][C][N][Branch1][C][C][C][Ring2][Ring1][Ring2] | c14c2c(c(S6(=O)=O)c3c1OCO3)CCN(C)C2.C5CO.CO4.N56 |
OCc1cccc(Oc2ccnc(C(F)(F)F)n2)c1 | 526410 | [O][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][=C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2][=C][Ring1][P] | c16cccc4c1.c13ccnc5n1.C5(F)(F)F.OC6.O34 |
N#Cc1ccc(F)c(CN2CCN(C(=O)N3CCOCC3)CC2)c1 | 371076 | [N][#C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Branch2][C][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=C][=C][Ring2][Ring1][=Branch1] | N#Cc1ccc(F)c7c1.N16CCN4CC1.N15CCOCC1.C45=O.C67 |
CCN(Cc1ccccc1)C(=O)c1ccc(C)nc1N | 1138605 | [C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N] | c15ccc(C)nc1N.c16ccccc1.N234.C25=O.CC3.C46 |
CCOc1ccc2c(c1)CCNC2C(O)c1ccccc1 | 1528758 | [C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][C][Ring1][#Branch1][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccc2c(c1)CCNC2C5O.c15ccccc1.CC3.O34 |
Cc1nc2c(c(C)nn2-c2ccccc2)c(C)c1C | 1760830 | [C][C][=N][C][=C][Branch1][P][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][P][C] | Cc1nc2c(c(C)nn23)c(C)c1C.c13ccccc1 |
O=C(CCCOc1ccccc1F)Nc1cccc(-c2ccn[nH]2)c1 | 650336 | [O][=C][Branch1][=C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=C][C][=C][C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][=C][Ring1][O] | c15ccccc1F.c16cccc7c1.O=C3CCC4.c17ccn[nH]1.O45.N36 |
O=C(Cn1c(=O)[nH]c(=O)c2ccccc21)NCc1cccc(Cl)c1 | 266506 | [O][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | n15c(=O)[nH]c(=O)c2ccccc21.c16cccc(Cl)c1.O=C3C5.N34.C46 |
CCC(NC(=O)Nc1cccc([S+](C)[O-])c1)c1c(C)noc1C | 1925414 | [C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][=C][Ring1][=Branch2][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | c15cccc([S+](C)[O-])c1.c16c(C)noc1C.CCC46.C23=O.N24.N35 |
OCc1ccc(CNc2cnc3ccccc3n2)cc1F | 740565 | [O][C][C][=C][C][=C][Branch1][P][C][N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][C][F] | c15cnc2ccccc2n1.c16ccc7cc1F.OC6.C47.N45 |
Cc1n[nH]cc1CNS(=O)(=O)Cc1ccc(C#N)cc1 | 1639989 | [C][C][=N][NH1][C][=C][Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | c15ccc(C#N)cc1.Cc1n[nH]cc14.S3(=O)(=O)C5.C24.N23 |
CN(C(=O)c1cccc(C(=O)Nc2nc[nH]n2)c1)c1ccccc1 | 1689350 | [C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][N][=C][NH1][N][=Ring1][Branch1][=C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17cccc8c1.c16ccccc1.c15nc[nH]n1.CN36.C37=O.C48=O.N45 |
CC(Oc1ccccc1)C(=O)N1CCN(S(=O)(=O)C2CC2)CC1 | 591149 | [C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][N] | N13CCN6CC1.c15ccccc1.S6(=O)(=O)C1CC1.CC4C3=O.O45 |
COc1cccc(NC(=O)Cc2cccc3cccnc23)c1 | 517138 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c17cccc2cccnc12.c15cccc6c1.C4(=O)C7.CO5.N46 |
CC(=O)NC(C)C(=O)OC(C)C(=O)Nc1ccc(F)cc1 | 1604833 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c17ccc(F)cc1.C6(C)C2=O.C5(C)C4=O.CC3=O.N36.O25.N47 |
CN(Cc1ccco1)S(=O)(=O)c1ccc(F)c(N)c1 | 467103 | [C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][N][=C][Ring1][Branch2] | S3(=O)(=O)c1ccc(F)c(N)c1.c14ccco1.CN23.C24 |
CCC(=O)C(C)Sc1ncnc2sc(C)c(C)c12 | 1566312 | [C][C][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][C][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][Ring1][O][=Ring1][#Branch1] | c14ncnc2sc(C)c(C)c12.CCC(=O)C3C.S34 |
CCOc1cc(C(=O)N2CCOCC2C2CC2)ccn1 | 1370508 | [C][C][O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][C][=N][Ring1][P] | c15cc6ccn1.N13CCOCC17.C36=O.C17CC1.CC4.O45 |
CC(=O)N1CCCC(c2nc(N(C)C)ncc2-c2ccccc2)C1 | 310158 | [C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Branch2][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1] | c15nc4ncc16.N13CCCC5C1.c16ccccc1.CC3=O.N4(C)C |
Cc1csc(NC(=O)CCCC(=O)N2CCNC(=O)C2)n1 | 523402 | [C][C][=C][S][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][=N][Ring2][Ring1][Ring2] | C3(=O)CCCC4=O.N14CCNC(=O)C1.Cc1csc5n1.N35 |
Cc1ccc(C(=O)N(C)C)cc1NC(=O)c1ccoc1C | 625727 | [C][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C] | Cc1ccc5cc14.c16ccoc1C.C25=O.N2(C)C.C36=O.N34 |
CCN(Cc1nc(COC)no1)C(=O)c1ccc2cc[nH]c2c1 | 753703 | [C][C][N][Branch1][=C][C][C][=N][C][Branch1][Ring2][C][O][C][=N][O][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2] | c17ccc2cc[nH]c2c1.c18nc9no1.N356.C37=O.CC5.C68.C49.O4C |
Cn1cc(NC(=O)c2cc(Cl)cc3cccnc23)cn1 | 682385 | [C][N][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1][C][=N][Ring2][Ring1][Ring1] | c16cc(Cl)cc2cccnc12.Cn1cc5cn1.C46=O.N45 |
COc1c(Cl)cccc1NC(=O)c1n[nH]c2ccccc12 | 777939 | [C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c16n[nH]c2ccccc12.c14c5cccc1Cl.C36=O.CO4.N35 |
O=C(Cn1cccc2cc(-c3ccc(F)cc3)nc1-2)N1CCCC1 | 237373 | [O][=C][Branch2][Ring1][N][C][N][C][=C][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][S][Ring1][N][N][C][C][C][C][Ring1][Branch1] | n15cccc2cc6nc1-2.c16ccc(F)cc1.N14CCCC1.O=C4C5 |
COc1ccc(C(C#N)CC(=O)N2CCCCC2)cc1C | 1127009 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][Ring1][C][#N][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][C] | c14ccc5cc1C.C5(C#N)CC3=O.N13CCCCC1.CO4 |
Cc1cccc(C(=O)NC23CC4CC(CC(C4)C2)C3)n1 | 243744 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][=N][Ring2][Ring1][Ring1] | C126CC3CC(CC(C3)C1)C2.Cc1cccc7n1.C57=O.N56 |
CCCCN(C)S(=O)(=O)NCc1cccc(C#N)c1 | 671955 | [C][C][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | c14cccc(C#N)c1.N2(C)S(=O)(=O)N3.CCCC2.C34 |
CCOC(=O)Nc1cc(F)cc(C(F)(F)F)c1F | 50600 | [C][C][O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][F] | c15cc(F)cc6c1F.C6(F)(F)F.C23=O.CC4.O24.N35 |
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