SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CS(=O)(=O)c1cccc(NC(=O)c2ccncc2)c1 | 237574 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][#C] | CS(=O)(=O)c1cccc4c1.c15ccncc1.C35=O.N34 |
CNC(=O)NC1C(NC(=O)NC)N(C)C(=O)N1C | 86251 | [C][N][C][=Branch1][C][=O][N][C][C][Branch1][Branch2][N][C][=Branch1][C][=O][N][C][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][N][C] | C16C7N(C)C(=O)N1C.C23=O.C45=O.CN2.N36.N47.N5C |
CNC(=O)NCc1ccc(CN2CCCC2=O)cc1 | 1162851 | [C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][=N] | c17ccc8cc1.N16CCCC1=O.C34=O.CN3.N45.C57.C68 |
CC(C)CCN(C)C(=O)c1ccc(-n2ccc(C(F)(F)F)n2)cc1 | 778942 | [C][C][Branch1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][C][=C][Ring1][#C] | c15ccc7cc1.n17ccc6n1.CC(C)CC4.C6(F)(F)F.N34C.C35=O |
COCC1CCCN(C(=O)Cc2noc3ccccc23)C1 | 1845359 | [C][O][C][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring2][Ring1][C] | c16noc2ccccc12.C17CCCN4C1.C4(=O)C6.CO5.C57 |
CC(C)(C)C1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 | 1791505 | [C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1] | c14ccc(S(N)(=O)=O)cc1.C16CCC5CC1.CC6(C)C.C35=O.N34 |
CCCN(CC(=O)N(C)C)S(=O)(=O)c1c(C)c(C)cc(C)c1C | 825103 | [C][C][C][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][=Branch2][C] | S5(=O)(=O)c1c(C)c(C)cc(C)c1C.C4C2=O.CCC3.N345.N2(C)C |
Cc1oc2ncn(C)c(=O)c2c1C(=O)OCc1ccccc1C#N | 370644 | [C][C][O][C][N][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][=Ring1][O][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N] | Cc1oc2ncn(C)c(=O)c2c15.c16ccccc1C#N.C35=O.O34.C46 |
COCCN1CCCc2c(NC(=O)OC(C)(C)C)cccc21 | 1739659 | [C][O][C][C][N][C][C][C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Ring1][=C][Ring2][Ring1][C] | N17CCCc2c8cccc21.C6(C)(C)C.C5C7.C34=O.CO5.N48.O36 |
CCN(CC)C(=O)c1cc(-n2cc(Br)cn2)ccn1 | 503576 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][O][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1][=C][C][=N][Ring1][N] | c16cc7ccn1.n17cc(Br)cn1.N345.C36=O.CC4.C5C |
O=C(Nc1ccccn1)C1CC(=O)N(c2cccc(Cl)c2)C1 | 1625867 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][=N] | C15CC(=O)N6C1.c16cccc(Cl)c1.c14ccccn1.O=C35.N34 |
Cc1ccc(C(=O)Nc2ccc(N)cc2Br)cn1 | 481816 | [C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Br][C][=N][Ring1][P] | c14ccc(N)cc1Br.Cc1ccc5cn1.C35=O.N34 |
CC1CCCN(c2ccc(S(C)(=O)=O)c(N)c2)C1 | 277090 | [C][C][C][C][C][N][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][C][N][=C][Ring1][O][C][Ring1][P] | c13ccc(S(C)(=O)=O)c(N)c1.CC1CCCN3C1 |
COc1cc(C#N)ccc1OCc1ccccc1S(C)(=O)=O | 847451 | [C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c15ccccc1S(C)(=O)=O.c13cc(C#N)ccc14.CO3.O24.C25 |
COc1ccc(CNCc2ccccc2C#N)cc1 | 322702 | [C][O][C][=C][C][=C][Branch1][=C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=C][Ring1][P] | c17ccccc1C#N.c13ccc6cc1.CO3.C46.N45.C57 |
CCN1CC(COC(=O)c2ccc3c(c2)nc(C)n3C)CC1=O | 1562388 | [C][C][N][C][C][Branch2][Ring1][#Branch2][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][C][C][N][Ring1][#Branch1][C][C][C][Ring2][Ring1][Ring2][=O] | c16ccc2c(c1)nc(C)n2C.N17CC8CC1=O.C46=O.CC7.C58.O45 |
O=c1nc2n(CCO)c3ccccc3cc-2c(=O)[nH]1 | 50822 | [O][=C][N][=C][N][Branch1][Ring2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][=Branch1][C][=O][NH1][Ring2][Ring1][C] | O=c1nc2n4c3ccccc3cc-2c(=O)[nH]1.C4CO |
CC1CN(C(=O)CCn2c(=O)n(C)c3ccccc32)CCO1 | 383297 | [C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][C][O][Ring2][Ring1][Branch1] | n15c(=O)n(C)c2ccccc21.CC1CN4CCO1.C4(=O)CC5 |
COCCN(CC(=O)N(C)C)C(=O)c1cccc(Cl)c1Cl | 1646652 | [C][O][C][C][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl] | c17cccc(Cl)c1Cl.C6C2=O.C4C5.N356.N2(C)C.C37=O.CO4 |
COC(=O)C(C)CNc1ccc(C(F)(F)F)cc1 | 1636466 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c14ccc5cc1.C2(=O)C(C)C3.C5(F)(F)F.CO2.N34 |
Cc1nn(C)c(C)c1NC(=O)c1nn(C)cc1Br | 62435 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][Br] | Cc1nn(C)c(C)c13.c14nn(C)cc1Br.C24=O.N23 |
COC(=O)C(C)OC(=O)c1c2c(nc3ccccc13)CCC2 | 1616383 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][C][Ring1][N] | c17c2c(nc3ccccc13)CCC2.C4(=O)C6C.C57=O.CO4.O56 |
CN(C)C(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 | 1802710 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][P] | C15CCN4CC1.c16ccc(Cl)cc1.S4(=O)(=O)C6.CN3C.C35=O |
COc1cccc(CN(C)C(=O)Cc2c(C)noc2C)c1 | 629987 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c14cccc6c1.c17c(C)noc1C.C3(=O)C7.N35C.CO4.C56 |
COCCN(Cc1ccoc1)C(=O)Cc1cccs1 | 1916166 | [C][O][C][C][N][Branch1][=Branch2][C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1] | c17ccoc1.c16cccs1.C2(=O)C6.C3C4.N245.CO3.C57 |
CN1C(=O)CCc2cc(NC(=O)C3(C#N)CCCCC3)ccc21 | 954688 | [C][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][C][C][C][C][Ring1][Branch2][=C][C][=C][Ring1][P][Ring2][Ring1][=Branch1] | CN1C(=O)CCc2cc5ccc21.C16(C#N)CCCCC1.C46=O.N45 |
COCCn1nc(C(=O)N(C)Cc2cc(C)on2)ccc1=O | 418648 | [C][O][C][C][N][N][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=C][C][Ring1][P][=O] | n17nc6ccc1=O.c18cc(C)on1.C4C7.C36=O.N35C.CO4.C58 |
Cc1noc(C)c1CN1CCNc2cc(F)ccc21 | 1134524 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][C][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][O] | N13CCNc2cc(F)ccc21.Cc1noc(C)c14.C34 |
CCNC(=O)Cn1ccc(NC(=O)c2cccc(C)n2)n1 | 908387 | [C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][=N][Ring1][#C] | c17cccc(C)n1.n18ccc6n1.C3(=O)C8.C47=O.CC5.N35.N46 |
CC(C)N(CCO)C(=O)CCNC(=O)c1ccsc1 | 483065 | [C][C][Branch1][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1] | C2(=O)CC6.c17ccsc1.CC4C.N245.C5CO.C37=O.N36 |
Cc1cc(C)nc(NC(=O)c2c(-c3ccccc3)noc2C)c1 | 130862 | [C][C][=C][C][Branch1][C][C][=N][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][Ring2][Ring1][=Branch1] | Cc1cc5nc(C)c1.c16c7noc1C.c17ccccc1.C46=O.N45 |
CC1CCCCN1C(=O)Nc1cnn(CC(N)=O)c1 | 636014 | [C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Ring1][=Branch2] | CC1CCCCN12.c14cnn5c1.C5C(N)=O.C23=O.N34 |
COC(=O)c1cc(NCc2cncnc2)ccc1C | 1262682 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][O][N][C][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][=C][C] | c16cc5ccc1C.c17cncnc1.C36=O.CO3.N45.C47 |
O=C(NCCc1n[nH]c(-c2ccccc2)n1)c1ccccc1Cl | 864759 | [O][=C][Branch2][Ring1][Branch1][N][C][C][C][=N][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c15ccccc1Cl.c16n[nH]c7n1.c17ccccc1.O=C35.C4C6.N34 |
Cn1cc(C(=O)N2CCCCCC2c2ccncc2)ccc1=O | 1212729 | [C][N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][Ring2][Ring1][Branch1][=O] | Cn1cc4ccc1=O.N13CCCCCC15.c15ccncc1.C34=O |
Cc1ccc2cnn(CCC(=O)NCCc3cccs3)c2c1 | 1644509 | [C][C][=C][C][=C][C][=N][N][Branch1][P][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][P][=C][Ring2][Ring1][Branch1] | Cc1ccc2cnn6c2c1.C6CC4=O.c17cccs1.C5C7.N45 |
COc1cc(CNc2nc(C(F)(F)F)no2)cc(OC)c1OC | 1484118 | [C][O][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][O][Ring1][=Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C] | c13cc9cc4c15.c17nc8no1.C8(F)(F)F.CO3.C69.N67.O4C.O5C |
CNS(=O)(=O)c1ccc(C(=O)Nc2cccnc2)cc1 | 1615160 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][#C] | S4(=O)(=O)c1ccc6cc1.c15cccnc1.C36=O.CN4.N35 |
Cc1csc(C(C)NC(=O)Nc2cc(Cl)ccc2N(C)C)n1 | 1158367 | [C][C][=C][S][C][Branch2][Ring1][O][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][=N][Ring2][Ring1][Branch1] | c16cc(Cl)ccc17.Cc1csc8n1.C58C.C34=O.N7(C)C.N35.N46 |
Cc1n[nH]cc1C(=O)N1CCC(c2ccc(F)cc2)C(O)C1 | 913806 | [C][C][=N][NH1][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][O][C][Ring1][=C] | N13CCC5C(O)C1.c15ccc(F)cc1.Cc1n[nH]cc14.C34=O |
Cc1cc(CNC(=O)NCc2ccc(Cl)cc2)c(C)o1 | 961195 | [C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][C][C][O][Ring2][Ring1][Ring1] | Cc1cc7c(C)o1.c18ccc(Cl)cc1.C34=O.C57.N35.N46.C68 |
CCCS(=O)(=O)N1CCCC1C(=O)OC1CCCCCC1 | 1859199 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][Ring1][#Branch1] | C13CCCCCC1.CCCS4(=O)=O.N14CCCC15.C25=O.O23 |
COC(=O)c1ccc2nn(Cc3c(C)noc3C)c(=O)n2c1 | 1463071 | [C][O][C][=Branch1][C][=O][C][C][=C][C][=N][N][Branch1][=N][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][=C][C][=Ring2][Ring1][C] | c15ccc2nn6c(=O)n2c1.c17c(C)noc1C.C45=O.CO4.C67 |
CC(C)(NCC(=O)NCc1cccnc1)c1cccc(F)c1 | 1483220 | [C][C][Branch1][C][C][Branch1][P][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c16cccc(F)c1.c17cccnc1.CC36C.C4C2=O.N34.N25.C57 |
CC(=O)c1cccc(NC(=O)Cn2nc3c(cc2=O)CCCC3)c1 | 229723 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][N][=C][C][=Branch1][=Branch1][=C][C][Ring1][=Branch1][=O][C][C][C][C][Ring1][=Branch2][=C][Ring2][Ring1][Branch1] | n17nc2c(cc1=O)CCCC2.c16cccc5c1.C4(=O)C7.CC6=O.N45 |
CCCn1c(C)nnc1COC(=O)c1cn(C)nc1C(C)(C)C | 1429307 | [C][C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] | n15c6nnc1C.c14cn(C)nc17.C7(C)(C)C.CCC5.C24=O.C36.O23 |
Cc1ccc(OCC(=O)C(C#N)c2nc3ccccc3[nH]2)cc1C | 620404 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1][C] | c16nc2ccccc2[nH]1.Cc1ccc5cc1C.C4C(=O)C6C#N.O45 |
Cc1cc(NCc2ccc(CS(N)(=O)=O)cc2)nc(C)n1 | 530007 | [C][C][=C][C][Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][#Branch2][C][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][O][=N][C][Branch1][C][C][=N][Ring2][Ring1][Ring2] | Cc1cc4nc(C)n1.c15ccc6cc1.C6S(N)(=O)=O.N34.C35 |
CCNc1nc2cc3c(cc2s1)CCCN3C(C)=O | 1253058 | [C][C][N][C][=N][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][C][N][Ring1][=Branch2][C][Branch1][C][C][=O] | c16nc2cc3c(cc2s1)CCCN34.C4(C)=O.CC5.N56 |
COc1cccc(CNC(=O)Nc2ccc(C(C)=O)c(C)c2)c1 | 1330326 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][C][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1] | c17ccc8c(C)c1.c15cccc9c1.C34=O.C8(C)=O.CO5.C69.N36.N47 |
O=C(CSc1nncs1)N(Cc1ccccc1F)C1CC1 | 831831 | [O][=C][Branch1][#Branch2][C][S][C][=N][N][=C][S][Ring1][Branch1][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][C][Ring1][Ring1] | c16ccccc1F.c17nncs1.O=C2C4.N235.C15CC1.S47.C36 |
O=C(COCC(F)(F)F)Nc1ccc(-n2cncn2)nc1 | 534269 | [O][=C][Branch1][N][C][O][C][C][Branch1][C][F][Branch1][C][F][F][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring1][O] | c16ccc7nc1.C5C(F)(F)F.n17cncn1.O=C3C4.O45.N36 |
O=C(NCc1csc(=O)[nH]1)c1nc(C2CC2)n(-c2ccccc2)n1 | 1333375 | [O][=C][Branch1][=N][N][C][C][=C][S][C][=Branch1][C][=O][NH1][Ring1][=Branch1][C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=C] | c15nc8n7n1.c16csc(=O)[nH]1.c17ccccc1.O=C35.C18CC1.N34.C46 |
CC(=O)N1CCN(C(=O)NC(c2ccccc2)c2nccn2C)CC1 | 892593 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][N][Ring1][Branch1][C][C][C][Ring2][Ring1][=Branch1] | N13CCN4CC1.c18ccccc1.c17nccn1C.CC3=O.C45=O.C678.N56 |
Cc1ccc2cccc(NC(=O)c3cccc(-n4cnnn4)c3)c2n1 | 1684763 | [C][C][=C][C][=C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][Branch2] | Cc1ccc2cccc6c2n1.c17cccc8c1.n18cnnn1.C57=O.N56 |
CC(=O)NC(C)C(=O)NCC(c1ccc(C)cc1)N1CCOCC1 | 1221803 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c17ccc(C)cc1.N16CCOCC1.C4(C)C3=O.C5C67.CC2=O.N24.N35 |
O=C1CC2C(CCN2C(=O)c2ccc3ccccc3n2)N1 | 1496128 | [O][=C][C][C][C][Branch2][Ring1][Branch2][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][N][Ring2][Ring1][Ring2] | c15ccc2ccccc2n1.O=C1CC2C(CCN24)N1.C45=O |
Cc1noc(C)c1C(C)NC(=O)Nc1ccc2c(c1)CCCC(=O)N2 | 1225066 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2] | c16ccc2c(c1)CCCC(=O)N2.Cc1noc(C)c17.C57C.C34=O.N35.N46 |
CCN(CC)S(=O)(=O)N(Cc1ccncc1)C1CC1 | 1194982 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | N23S(=O)(=O)N45.c16ccncc1.C15CC1.CC2.C3C.C46 |
COc1ccc(C(=O)COC(=O)C(C)(C)C)c(OC)c1 | 70567 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C] | c14ccc6c5c1.C2(=O)C(C)(C)C.C6(=O)C3.CO4.O23.O5C |
Cc1ccc(F)c(NC(=O)NCCn2c(C)nc3ccccc32)c1 | 1874776 | [C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][#Branch1] | n18c(C)nc2ccccc21.Cc1ccc(F)c7c1.C45=O.C6C8.N47.N56 |
COc1ncccc1CNC(=O)NC(C)c1cccs1 | 387454 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][S][Ring1][Branch1] | c14ncccc18.c17cccs1.C23=O.C67C.CO4.C58.N25.N36 |
NC(=O)CCn1c(SCC2CCCC2)nnc1-c1cccs1 | 1170365 | [N][C][=Branch1][C][=O][C][C][N][C][Branch1][#Branch2][S][C][C][C][C][C][C][Ring1][Branch1][=N][N][=C][Ring1][N][C][=C][C][=C][S][Ring1][Branch1] | n14c6nnc17.NC(=O)CC4.C15CCCC1.c17cccs1.S36.C35 |
NS(=O)(=O)c1ccc(CCNC(=O)c2csnn2)cc1 | 338734 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][C][N][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1][C][=C][Ring1][S] | NS(=O)(=O)c1ccc6cc1.c15csnn1.C6C4.C35=O.N34 |
CC(NC(=O)c1cc2ccccc2o1)C(O)c1ccc(F)cc1 | 1923343 | [C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15cc2ccccc2o1.c16ccc(F)cc1.CC4C6O.C35=O.N34 |
O=C(Nc1ccc2c(c1)OCCCO2)c1ccc(-n2cccc2)cc1 | 216914 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O] | c14ccc2c(c1)OCCCO2.c15ccc6cc1.n16cccc1.O=C35.N34 |
COC(=O)c1sccc1S(=O)(=O)NC1CCC(C)CC1 | 1535746 | [C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1] | c15sccc1S3(=O)=O.C14CCC(C)CC1.C25=O.CO2.N34 |
NC(=O)c1cnc(NC2CCN(c3ccccc3)CC2)c(Cl)c1 | 740464 | [N][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring2] | c17cnc4c(Cl)c1.C16CCN5CC1.c15ccccc1.NC7=O.N46 |
Cc1ccc(CNC(=O)c2ccnc(-n3cnnc3)c2)o1 | 1565827 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][=C][Ring1][O][O][Ring2][Ring1][Ring2] | c16ccnc8c1.Cc1ccc7o1.n18cnnc1.C46=O.C57.N45 |
CCN(CCO)S(=O)(=O)c1cc(Br)cnc1N | 721304 | [C][C][N][Branch1][Ring2][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][N] | S4(=O)(=O)c1cc(Br)cnc1N.N234.C3CO.CC2 |
Cc1occc1CN(C)S(=O)(=O)c1cccc(C#N)c1 | 658142 | [C][C][O][C][=C][C][=Ring1][Branch1][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | S3(=O)(=O)c1cccc(C#N)c1.Cc1occc14.N23C.C24 |
CC1CC1C(=O)N1CCCC(c2nn(C)c3ncccc23)C1 | 481219 | [C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][P][C][=N][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring1][S] | c16nn(C)c2ncccc12.N14CCCC6C1.CC1CC15.C45=O |
CN(Cc1cnn(C)c1)C(=O)NCc1ccc(S(N)(=O)=O)cc1 | 739947 | [C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c17ccc(S(N)(=O)=O)cc1.c16cnn(C)c1.CN24.C23=O.C46.N35.C57 |
CCCOCC(=O)Nc1ccccc1C(=O)C(C)C | 1320500 | [C][C][C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][C][C] | c15ccccc16.C6(=O)C(C)C.C4C2=O.CCC3.O34.N25 |
CCOC(=O)c1ccn(-c2cccc(NC(=O)N3CC(OC)C3)c2)n1 | 957929 | [C][C][O][C][=Branch1][C][=O][C][C][=C][N][Branch2][Ring1][#Branch2][C][=C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][O][C][C][Ring1][=Branch1][=C][Ring1][#C][N][=Ring2][Ring1][Ring2] | c1%11cccc9c1.c1%10ccn%11n1.N16CC8C1.C4%10=O.C56=O.CC7.O47.N59.O8C |
O=C(Cn1cnc2ccccc2c1=O)NCc1nnc2ccccn12 | 1778638 | [O][=C][Branch1][P][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | n15cnc2ccccc2c1=O.c16nnc2ccccn12.O=C3C5.N34.C46 |
COc1cc2c(cc1OC)C(C(=O)N1CCCCC1)CC2=O | 795913 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][P][=O] | c14cc2c(cc15)C(C3=O)CC2=O.N13CCCCC1.CO4.O5C |
Cc1noc2ncnc(N3CCC(C(=O)NC4CCCCC4)CC3)c12 | 339577 | [C][C][=N][O][C][=N][C][=N][C][Branch2][Ring1][Branch2][N][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1] | Cc1noc2ncnc6c12.N16CCC8CC1.C17CCCCC1.C58=O.N57 |
COc1cc(C)c(C(=O)OC2CCOC2)cc1OC | 1316027 | [C][O][C][=C][C][Branch1][C][C][=C][Branch1][=N][C][=Branch1][C][=O][O][C][C][C][O][C][Ring1][Branch1][C][=C][Ring1][#C][O][C] | c15cc(C)c7cc16.C14CCOC1.C37=O.CO5.O34.O6C |
CC(=O)N1CCC(NC(=O)NCc2nc(C)cs2)CC1 | 642933 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][C][Ring1][P] | N13CCC7CC1.c18nc(C)cs1.CC3=O.C45=O.N47.N56.C68 |
O=C1NC2(CCN(C(=O)c3cnccn3)CC2)CC1c1ccccc1 | 1494624 | [O][=C][N][C][Branch2][Ring1][=Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C][C][C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1NC2(CCN4CC2)CC16.c15cnccn1.c16ccccc1.C45=O |
CC(OC(=O)c1ccsc1)C(=O)Nc1ccnn1C(C)C | 1803396 | [C][C][Branch1][=N][O][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C] | c15ccnn17.CC4C3=O.c16ccsc1.C26=O.C7(C)C.O24.N35 |
COC(=O)C(NC(=O)COc1ccccc1Cl)C(C)C | 459313 | [C][O][C][=Branch1][C][=O][C][Branch1][P][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Branch1][C][C][C] | C2(=O)C6C(C)C.c15ccccc1Cl.C3(=O)C4.CO2.N36.O45 |
CCc1cnc(N2CCN(c3ccc4nccn4n3)CC2)nc1 | 1922181 | [C][C][C][=C][N][=C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C][C][=C][C][=N][C][=C][N][Ring1][Branch1][N][=Ring1][=Branch2][C][C][Ring1][#C][N][=C][Ring2][Ring1][Branch1] | c16ccc2nccn2n1.c17cnc5nc1.N15CCN6CC1.CC7 |
Cc1noc(CNC(=O)NCCc2ccccc2)n1 | 594141 | [C][C][=N][O][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][C] | Cc1noc7n1.c18ccccc1.C34=O.C6C8.C57.N35.N46 |
CC(=O)N1CCc2ccc(NC(=O)c3ccno3)cc21 | 511741 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=N][O][Ring1][Branch1][C][=C][Ring1][=C][Ring1][P] | N14CCc2ccc6cc21.c17ccno1.CC4=O.C57=O.N56 |
Cc1ccc(Cn2nnc(C(=O)Nc3c(C)cccc3C)c2N)cc1 | 101601 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][N][N][=N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][=C][Ring1][S][N][C][=C][Ring2][Ring1][Branch2] | c15c(C)cccc1C.Cc1ccc8cc1.n17nnc6c1N.C46=O.C78.N45 |
COc1ccccc1S(=O)(=O)Cc1cc(=O)n2c(C)cccc2n1 | 888103 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][=C][C][=C][C][Ring1][#Branch1][=N][Ring1][N] | c14cc(=O)n2c(C)cccc2n1.c13ccccc1S(=O)(=O)C4.CO3 |
CCC(CCO)CNC(=O)NCC1CN2CCCCC2CO1 | 1395691 | [C][C][C][Branch1][Ring2][C][C][O][C][N][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][O][Ring1][#Branch2] | C17CN2CCCCC2CO1.CCC(C5)CCO.C34=O.N35.N46.C67 |
CC1CN(CCN2CCOCC2)c2ccc(F)cc2N1 | 1134674 | [C][C][C][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring2][Ring1][Ring1] | CC1CN3c2ccc(F)cc2N1.N14CCOCC1.C3C4 |
CC(Sc1ccccn1)C(=O)Nc1ccc(-n2cncn2)c(F)c1 | 1901334 | [C][C][Branch1][#Branch2][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][N] | c15ccc6c(F)c1.c17ccccn1.CC4C3=O.n16cncn1.S47.N35 |
CC(C)COc1cccn2cc(-c3cccc(N)c3)nc12 | 472412 | [C][C][Branch1][C][C][C][O][C][=C][C][=C][N][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][N][=C][Ring1][S][Ring1][N] | c15cccn2cc6nc12.c16cccc(N)c1.CC(C)C4.O45 |
CCCN(Cc1ccccc1)C(=O)Nc1ccc2c(c1)oc(=O)n2C | 1713222 | [C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][Ring1][#Branch1][C] | c17ccc2c(c1)oc(=O)n2C.c18ccccc1.CCC5.N356.C34=O.C68.N47 |
Cc1ccc(CC(=O)NCc2ccnc(OCC(F)(F)F)c2)cn1 | 1236013 | [C][C][=C][C][=C][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N][C][=N][Ring2][Ring1][#Branch1] | Cc1ccc7cn1.c18ccnc5c1.C4C(F)(F)F.C7C3=O.N36.C68.O45 |
COc1ccc(C(=O)CN2CCN(CCO)CC2)cc1Cl | 717512 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][Cl] | c13ccc6cc1Cl.N14CCN5CC1.C6(=O)C4.C5CO.CO3 |
CCOc1cccc2sc(NCCCN3CCOCC3)nc12 | 388386 | [C][C][O][C][=C][C][=C][C][S][C][Branch1][=N][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Ring2][Ring1][Ring1][=Ring1][#C] | c15cccc2sc8nc12.N17CCOCC1.C6CC7.CC4.O45.N68 |
NC(=O)c1onc(-c2cccc(Br)c2)c1N | 1137714 | [N][C][=Branch1][C][=O][C][O][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=Ring1][N][N] | c13onc4c1N.c14cccc(Br)c1.NC3=O |
NC(=O)c1cccc(OCC(=O)Nc2cccc(C(F)(F)F)n2)c1 | 940636 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2][=C][Ring2][Ring1][Branch1] | c17cccc5c1.c16cccc8n1.C4C3=O.C8(F)(F)F.NC7=O.O45.N36 |
CCNC(=O)c1cc(S(=O)(=O)N(C)c2ccc(F)cc2)cs1 | 135377 | [C][C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][S][Ring1][P] | c17cc(S5(=O)=O)cs1.c16ccc(F)cc1.C37=O.N56C.CC4.N34 |
CCCC(C)NC(=O)C(C)Sc1ncc2ccccn12 | 371328 | [C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][C][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c16ncc2ccccn12.CCCC4C.C3(=O)C5C.N34.S56 |
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