SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(C)NC(=O)c1ccccc1NC(=O)CSc1nncn1C | 407616 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][C] | c17ccccc16.c18nncn1C.C3(=O)C5.CC4C.C27=O.N24.N36.S58 |
COc1ccc(C2(c3nn4c(C(C)C)nnc4s3)CC2)cc1 | 976822 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][Branch2][Ring1][Ring2][C][=N][N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][N][=C][Ring1][Branch2][S][Ring1][O][C][C][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c17nn2c6nnc2s1.c15ccc8cc1.C178CC1.C6(C)C.CO5 |
CN(C(=O)CN1CCc2ccccc21)C1CCCCC1 | 899696 | [C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1] | N14CCc2ccccc21.C15CCCCC1.C3(=O)C4.CN35 |
CCN(CC(=O)Nc1ccncc1)c1ccccc1 | 1276192 | [C][C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccncc1.c15ccccc1.C4C2=O.N345.CC3.N26 |
O=C(Cn1cnnn1)Nc1ccc(-c2cn3ccsc3n2)cc1 | 171307 | [O][=C][Branch1][=Branch2][C][N][C][=N][N][=N][Ring1][Branch1][N][C][=C][C][=C][Branch1][=N][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][C][=C][Ring1][=C] | c17cn2ccsc2n1.c15ccc7cc1.n16cnnn1.O=C4C6.N45 |
O=C(NCc1ccsc1-n1cccc1)NC1CCCC1 | 700031 | [O][=C][Branch1][P][N][C][C][C][=C][S][C][=Ring1][Branch1][N][C][=C][C][=C][Ring1][Branch1][N][C][C][C][C][C][Ring1][Branch1] | c16ccsc17.n17cccc1.C15CCCC1.O=C23.N24.C46.N35 |
CN(c1cccc2ncc(-c3cnn(C)c3)cc12)C1CCC1 | 451586 | [C][N][Branch2][Ring1][O][C][=C][C][=C][C][=N][C][=C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][Ring1][S][Ring1][N][C][C][C][C][Ring1][Ring2] | c14cccc2ncc6cc12.c16cnn(C)c1.C15CCC1.CN45 |
O=C(Nc1cccnc1N1CCOCC1)C1CC2C=CC1C2 | 1125168 | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1] | c15cccnc14.C16CC2C=CC1C2.N14CCOCC1.O=C36.N35 |
COc1ccc(Br)cc1CN(C)C(=O)c1ccc(C)o1 | 366316 | [C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1] | c13ccc(Br)cc16.c15ccc(C)o1.N24C.C25=O.CO3.C46 |
Cc1nc2ncnn2c(C)c1CCC(=O)Oc1ccc2cn[nH]c2c1 | 1287450 | [C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][Branch1][C][C][=C][Ring1][#Branch2][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2] | Cc1nc2ncnn2c(C)c15.c14ccc2cn[nH]c2c1.C5CC3=O.O34 |
CC(C)(C)OC(=O)NCCNC(=O)c1ccc(S(C)(=O)=O)cc1 | 813204 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c18ccc(S(C)(=O)=O)cc1.CC5(C)C.C23=O.C6C7.C48=O.O25.N36.N47 |
N#Cc1c(F)cccc1NCCC(=O)NC1CCCC1 | 1657968 | [N][#C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] | N#Cc1c4cccc1F.C3CC2=O.C15CCCC1.N34.N25 |
COc1cc(N)c(C(=O)NCC(F)(F)F)cc1OC | 307467 | [C][O][C][=C][C][Branch1][C][N][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#C][O][C] | c13cc(N)c6cc14.C5C(F)(F)F.C26=O.CO3.N25.O4C |
CC(C)C1CN(c2ncc(F)cn2)CC1NS(=O)(=O)N(C)C | 1472406 | [C][C][Branch1][C][C][C][C][N][Branch1][N][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][C][Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C] | C15CN3CC14.c13ncc(F)cn1.N4S(=O)(=O)N(C)C.CC5C |
O=C(c1ccc(O)c(Cl)c1)N1CCC(OC2CCCC2)CC1 | 806086 | [O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][N] | c16ccc(O)c(Cl)c1.N13CCC4CC1.C15CCCC1.O=C36.O45 |
CC(=O)Nc1ccc(NCC(=O)NC(C)(C)C)cc1 | 1620356 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C] | c16ccc7cc1.C4C3=O.C5(C)(C)C.CC2=O.N26.N47.N35 |
CCCCc1ccc(-n2nnc(C(=O)OC)c2C)cc1 | 479373 | [C][C][C][C][C][=C][C][=C][Branch1][P][N][N][=N][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][C][=C][Ring1][S] | c15ccc6cc1.n16nnc4c1C.CCCC5.C34=O.O3C |
CNC(=O)C1CCN(S(=O)(=O)c2cnn(C)c2)CC1 | 1325636 | [C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][Ring1][#C] | S4(=O)(=O)c1cnn(C)c1.C15CCN4CC1.C35=O.CN3 |
Cc1oc2ncn(CC(C)C)c(=O)c2c1C(=O)NCc1ccco1 | 877387 | [C][C][O][C][N][=C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=Ring1][O][C][=Ring1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | Cc1oc2ncn6c(=O)c2c15.c17ccco1.C6C(C)C.C35=O.N34.C47 |
Cc1cccc(C)c1NC(=O)CNC(=O)C1CC=CCC1 | 243345 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][=Branch1] | Cc1cccc(C)c15.C16CC=CCC1.C2(=O)C4.C36=O.N25.N34 |
Cc1n[nH]c(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)n1 | 875596 | [C][C][=N][NH1][C][Branch2][Ring1][#C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring2][Ring1][C][=N][Ring2][Ring1][#Branch1] | c16ccc2ncccc2c1.C17CCN5CC1.Cc1n[nH]c7n1.C56=O |
COc1ccc(NC(=O)Cc2c[nH]c3ccccc23)c(OC)c1 | 59246 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c18c[nH]c2ccccc12.c15ccc7c6c1.C4(=O)C8.CO5.N47.O6C |
Cc1c(C(=O)OCc2cnn(-c3ccccc3)n2)cnn1C | 810301 | [C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][C][=N][N][Ring2][Ring1][Ring2][C] | Cc1c6cnn1C.c17cnn8n1.c18ccccc1.C46=O.O45.C57 |
Cc1cc(C(=O)Nc2ccon2)c2c(C)nn(C)c2n1 | 396945 | [C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][=C][O][N][=Ring1][Branch1][=C][C][Branch1][C][C][=N][N][Branch1][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1] | Cc1cc5c2c(C)nn(C)c2n1.c14ccon1.C35=O.N34 |
COc1ccccc1NC(C)C(=O)Nc1cccc(C#N)c1 | 149089 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | c16cccc(C#N)c1.c13ccccc15.C4(C)C2=O.CO3.N45.N26 |
Nc1ccc(Cl)cc1NC(=O)CC(F)(F)F | 352611 | [N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][F] | Nc1ccc(Cl)cc13.C2(=O)CC(F)(F)F.N23 |
CSc1ccc(C)c(C(=O)Nc2c(C)n[nH]c2C)c1 | 481433 | [C][S][C][=C][C][=C][Branch1][C][C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][=C][Ring1][P] | c16ccc(C)c5c1.c14c(C)n[nH]c1C.C35=O.CS6.N34 |
Cc1ccc(C(=O)N2CCCCC2CNS(C)(=O)=O)cc1F | 411673 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][Ring2][F] | Cc1ccc6cc1F.N13CCCCC17.S5(C)(=O)=O.C36=O.C47.N45 |
COc1cccc2c(=O)[nH]c(-c3cccnc3)nc12 | 612279 | [C][O][C][=C][C][=C][C][C][=Branch1][C][=O][NH1][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][Ring1][P][=Ring1][=N] | c14cccc2c(=O)[nH]c5nc12.c15cccnc1.CO4 |
O=C(CNC(=O)c1cc(F)cc(F)c1)NCC1CC=CCC1 | 965296 | [O][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][C][C][C][=C][C][C][Ring1][=Branch1] | c16cc(F)cc(F)c1.C17CC=CCC1.O=C2C4.C36=O.N34.N25.C57 |
CCN(CC1CCCO1)C(=O)NCc1cccc2cccnc12 | 1369197 | [C][C][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1] | c19cccc2cccnc12.C18CCCO1.N356.C34=O.CC5.C68.N47.C79 |
CCN(CC)C(=O)CCC(=O)NCC1(O)CCCc2ccccc21 | 1301295 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | C7C1(O)CCCc2ccccc21.C3(=O)CCC4=O.N356.CC5.C6C.N47 |
CCOc1cc2c(cc1NC(=O)c1ccnc(F)c1)OC(C)C2 | 1675925 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][C][F][=C][Ring1][#Branch1][O][C][Branch1][C][C][C][Ring2][Ring1][C] | c15cc2c(cc16)OC(C)C2.c17ccnc(F)c1.C37=O.CC4.O45.N36 |
Clc1cccc(NCc2nnnn2-c2ccccc2)c1 | 655448 | [Cl][C][=C][C][=C][C][Branch2][Ring1][C][N][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | Clc1cccc4c1.c15nnnn16.c16ccccc1.N34.C35 |
CC(C)CC(C#N)NC(=O)CCc1cc(F)ccc1F | 938690 | [C][C][Branch1][C][C][C][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c14cc(F)ccc1F.CC(C)CC3C#N.C2(=O)CC4.N23 |
Cc1nn(CCC(=O)NCCCN2CCOCC2)c2ccccc12 | 781488 | [C][C][=N][N][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1] | Cc1nn6c2ccccc12.N15CCOCC1.C6CC3=O.C4CC5.N34 |
Cc1cccc(OC(C)C(=O)Nc2ccc(C#N)cc2)c1 | 98841 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring2] | c16ccc(C#N)cc1.Cc1cccc5c1.C4(C)C3=O.O45.N36 |
Cc1noc(C)c1C(C)NC(=O)c1ccc(C(F)(F)F)cc1 | 966706 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | Cc1noc(C)c15.c14ccc6cc1.C6(F)(F)F.C35C.C24=O.N23 |
Cn1cc(C(=O)Nc2ccc(N3CCOCC3)cn2)c(C(C)(C)C)n1 | 1427495 | [C][N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=N][Ring1][N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][Branch2] | Cn1cc7c8n1.c15ccc6cn1.N16CCOCC1.C8(C)(C)C.C47=O.N45 |
Cc1ccc(-c2ncco2)cc1NC(=O)NC(C)C(C)C | 1731573 | [C][C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][O][Ring1][Branch1][C][=C][Ring1][O][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][C][C] | Cc1ccc7cc16.c17ncco1.C5(C)C(C)C.C34=O.N36.N45 |
O=C(Cc1cccc(F)c1)N1CCCN(C(=O)NC2CC2)CC1 | 1349806 | [O][=C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][C][N][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][C][Ring1][=N] | N13CCCN4CC1.c17cccc(F)c1.O=C3C7.C45=O.C16CC1.N56 |
O=C1COc2cc(NC(=O)NC3CCCNC3=O)c(Cl)cc2N1 | 891663 | [O][=C][C][O][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][C][C][N][C][Ring1][=Branch1][=O][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][C][N][Ring2][Ring1][=Branch1] | O=C1COc2cc6c(Cl)cc2N1.C17CCCNC1=O.C45=O.N46.N57 |
CN(C)C(=O)Cn1cc(C(=O)NCCc2cn3ccccc3n2)nn1 | 777743 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][N][=N][Ring2][Ring1][Ring1] | c19cn2ccccc2n1.n18cc7nn1.C4(=O)C8.CN4C.C57=O.C6C9.N56 |
COCCOc1ccc(NC(=O)N(C)Cc2ccccn2)cc1F | 851416 | [C][O][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][C][F] | c17ccc9cc1F.c1%10ccccn1.C5C6.C34=O.N48C.CO5.O67.N39.C8%10 |
O=C1CCCN1Cc1nnc2n1CCCN(c1ncccn1)C2 | 1497771 | [O][=C][C][C][C][N][Ring1][Branch1][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N] | c15nnc2n1CCCN3C2.O=C1CCCN14.c13ncccn1.C45 |
CCOC(=O)C(Cc1cccc(Br)c1)NC(C)=O | 310487 | [C][C][O][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][C][Branch1][C][C][=O] | c16cccc(Br)c1.C2(=O)C5C6.C3(C)=O.CC4.O24.N35 |
CN(Cc1cc(-c2cccnc2)no1)C(=O)c1ccc(Cl)cc1F | 1240210 | [C][N][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F] | c15ccc(Cl)cc1F.c16cc7no1.c17cccnc1.CN34.C35=O.C46 |
O=C(c1ccc(Cl)cc1)N1CCC2(CC1)OCCO2 | 65556 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | N13CCC2(CC1)OCCO2.c14ccc(Cl)cc1.O=C34 |
CC1(C)OC(=O)N(CCc2cccs2)C1(C)O | 1599465 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][=C][Branch1][C][C][O] | CC1(C)OC(=O)N3C1(C)O.c14cccs1.C3C4 |
COc1ccc(C2CCCN2C(=O)C2CC(=O)N(CC3CC3)C2)cc1 | 617810 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1] | c15ccc9cc1.C16CC(=O)N7C1.C19CCCN14.C46=O.C18CC1.CO5.C78 |
COCCNC(=O)N1CC(c2nc(C)no2)C2(CCOCC2)C1 | 1097417 | [C][O][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][O][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][S] | N14CC7C2(CCOCC2)C1.c17nc(C)no1.C5C6.C34=O.CO5.N36 |
CC(C)c1cc(=O)n2c(n1)SCC2CC(=O)NC1CC1 | 261577 | [C][C][Branch1][C][C][C][=C][C][=Branch1][C][=O][N][C][=Branch1][Ring2][=N][Ring1][#Branch1][S][C][C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | c15cc(=O)n2c(n1)SCC2CC3=O.CC5C.C14CC1.N34 |
CC(C)CNC(=O)c1ccc(NC(=O)c2ccc(F)nc2)cc1 | 1703503 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1][C][=C][Ring1][S] | c17ccc6cc1.c18ccc(F)nc1.CC(C)C5.C37=O.C48=O.N35.N46 |
Cc1cccc2c(=O)n(CC(=O)NC(C)CN3CCOCC3)cnc12 | 602063 | [C][C][=C][C][=C][C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=N][C][Ring2][Ring1][Branch2][=Ring2][Ring1][Ring2] | Cc1cccc2c(=O)n7cnc12.N16CCOCC1.C7C4=O.C5(C)C6.N45 |
Cc1ccc(NC(=O)c2cc(Cl)ccc2-n2cnnn2)c(C)c1 | 1675343 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=N][N][=N][Ring1][Branch1][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc4c(C)c1.c15cc(Cl)ccc16.n16cnnn1.C35=O.N34 |
O=C(NCc1ccccc1)c1cn2ccncc2n1 | 858567 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][C][=C][N][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2] | c15cn2ccncc2n1.c16ccccc1.O=C35.N34.C46 |
CCC(CC)NC(=O)C(C)N1CC(C)OC(C)C1 | 566560 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2] | N14CC(C)OC(C)C1.CCC3CC.C2(=O)C4C.N23 |
Cc1cc(N)nc(SCC(=O)NCc2cccc(Cl)c2)n1 | 149270 | [C][C][=C][C][Branch1][C][N][=N][C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring2] | Cc1cc(N)nc7n1.c16cccc(Cl)c1.C5C3=O.S57.N34.C46 |
Cc1cc(C)c(NC(=O)CNC(=O)CCC(C)C)c(C)c1 | 278856 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | Cc1cc(C)c5c(C)c1.C3(=O)CCC(C)C.C2(=O)C4.N25.N34 |
CCc1ccc(C(=O)CCC(=O)Nc2c(C)nn(C)c2C)cc1 | 360639 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][C][=C][Ring2][Ring1][Branch1] | c14c(C)nn(C)c1C.c16ccc5cc1.C5(=O)CCC3=O.CC6.N34 |
CCc1ccc(S(=O)(=O)NCc2ccc3c(c2)CCO3)cc1 | 8648 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c16ccc(S5(=O)=O)cc1.c17ccc2c(c1)CCO2.CC6.N45.C47 |
CC1CCCCC1NC(=O)COc1ccccc1OCCO | 1190293 | [C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O] | CC1CCCCC17.c15ccccc16.C2(=O)C3.C4CO.N27.O35.O46 |
O=C(NCCN1CCCCCC1=O)c1ccncc1 | 477051 | [O][=C][Branch1][=C][N][C][C][N][C][C][C][C][C][C][Ring1][#Branch1][=O][C][=C][C][=N][C][=C][Ring1][=Branch1] | N15CCCCCC1=O.c14ccncc1.O=C24.C3C5.N23 |
CCC1CCCC(NC(=O)c2cnc(C3CCCO3)s2)C1 | 1910008 | [C][C][C][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][Ring2][Ring1][Ring1] | C17CCCC5C1.c16cnc8s1.C18CCCO1.C46=O.CC7.N45 |
CCN(CC)C(=O)C1CC(NC(=O)c2c[nH]c(C)cc2=O)CN1C | 1508954 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][C][C][=C][C][Ring1][#Branch1][=O][C][N][Ring1][S][C] | c19c[nH]c(C)cc1=O.C18CC7CN1C.N356.C38=O.C49=O.CC5.C6C.N47 |
O=C(CSc1nnc2n1CCCCC2)Nc1ccc2c(c1)OCO2 | 166773 | [O][=C][Branch1][P][C][S][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16nnc2n1CCCCC2.c15ccc2c(c1)OCO2.O=C3C4.S46.N35 |
CCCc1nnsc1C(=O)NCCc1nc(-c2ccco2)cn1C | 1901869 | [C][C][C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][N][Ring1][#Branch2][C] | c17nc8cn1C.c16nnsc15.c18ccco1.CCC6.C35=O.C4C7.N34 |
NC(=O)c1csc(C(=O)NCc2cnn(Cc3ccccc3)c2)c1 | 742479 | [N][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][=C][Ring2][Ring1][Branch1] | c17csc6c1.c19cnn8c1.c1%10ccccc1.NC7=O.C46=O.N45.C59.C8%10 |
CC1CN(C(=O)CCCCNC(N)=O)CC(c2ccccc2)O1 | 850959 | [C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][C][N][C][Branch1][C][N][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][=Branch1] | CC1CN3CC6O1.C3(=O)CCCC5.c16ccccc1.C4(N)=O.N45 |
Cc1nnc(-c2cccc(Cl)c2)nc1N1CCCC1 | 869734 | [C][C][=N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][=C][Ring1][=N][N][C][C][C][C][Ring1][Branch1] | Cc1nnc4nc13.c14cccc(Cl)c1.N13CCCC1 |
C=CCNC(=O)c1cc2c(n(-c3ccc(F)cc3)c1=O)CCCC2=O | 448415 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N][=O][C][C][C][C][Ring1][S][=O] | c16cc2c(n7c1=O)CCCC2=O.c17ccc(F)cc1.C=CC5.C46=O.N45 |
CCCC(=O)Nc1ccc(NC(=O)c2n[nH]c3c2CCC3)cc1OC | 754628 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][Ring1][Branch1][C][=C][Ring1][P][O][C] | c17ccc8cc16.c19n[nH]c2c1CCC2.CCCC4=O.C59=O.N47.N58.O6C |
CCc1n[nH]c(C(=O)N2CCc3nc(C)n(C)c(=O)c3CC2)c1C | 980278 | [C][C][C][=N][NH1][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][N][=C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][=Branch2][C][C][Ring1][=C][=C][Ring2][Ring1][Branch1][C] | N14CCc2nc(C)n(C)c(=O)c2CC1.c16n[nH]c5c1C.C45=O.CC6 |
CC(C)CCC(C)NS(=O)(=O)c1cccc(C#N)c1 | 1625538 | [C][C][Branch1][C][C][C][C][C][Branch1][C][C][N][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.CC(C)CCC2C.N23 |
O=C1CCc2cc(-c3csc(NC(=O)c4ccoc4)n3)ccc2N1 | 1608232 | [O][=C][C][C][C][=C][C][Branch2][Ring1][=Branch1][C][=C][S][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][=N][Ring1][=N][=C][C][=C][Ring2][Ring1][Ring1][N][Ring2][Ring1][#Branch1] | O=C1CCc2cc8ccc2N1.c18csc6n1.c17ccoc1.C57=O.N56 |
COc1ccc(CN(C)C(=O)NC2CC2)cc1O | 1657589 | [C][O][C][=C][C][=C][Branch1][S][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][#C][O] | c15ccc8cc1O.N36C.C34=O.C17CC1.CO5.C68.N47 |
Cc1nc(C)c(C#N)c(SCC(=O)N(C)Cc2ccsc2)n1 | 378383 | [C][C][=N][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][S][C][=Ring1][Branch1][=N][Ring2][Ring1][Branch1] | Cc1nc7c(C#N)c(C)n1.c16ccsc1.C5C3=O.N34C.S57.C46 |
CC(C)CCC(=O)N1CCN(Cc2noc(-c3ccoc3)n2)CC1 | 926306 | [C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][C][=N][O][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=N][Ring1][#Branch2][C][C][Ring1][P] | CC(C)CCC4=O.N14CCN5CC1.c16noc7n1.c17ccoc1.C56 |
CCC(C)Nc1nc(-c2ccc(NC(C)=O)cc2)cs1 | 1774519 | [C][C][C][Branch1][C][C][N][C][=N][C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][=C][S][Ring1][#C] | c17ccc6cc1.c15nc7cs1.CCC4C.C3(C)=O.N45.N36 |
O=C1CC(c2nc3ccccc3n2Cc2ccccc2)CN1C1CC1 | 521208 | [O][=C][C][C][Branch2][Ring1][#Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring2][Ring1][Branch1][C][C][C][Ring1][Ring1] | c17nc2ccccc2n14.O=C1CC7CN16.c15ccccc1.C16CC1.C45 |
Cc1cc(C(=O)N(Cc2c(C)nn(C)c2C)C(C)C)nc(C)n1 | 879693 | [C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][S][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][C][C][=N][Ring2][Ring1][=Branch1] | Cc1cc6nc(C)n1.c17c(C)nn(C)c1C.C36=O.N345.C5(C)C.C47 |
Cc1cc(C(=O)CSc2ccccc2F)c(C)n1C1CC1 | 818694 | [C][C][=C][C][Branch1][S][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Branch1][C][C][N][Ring1][P][C][C][C][Ring1][Ring1] | Cc1cc4c(C)n15.c16ccccc1F.C4(=O)C3.C15CC1.S36 |
O=C(Cc1ccc(F)c(F)c1)NCCc1cccc(O)c1 | 1309711 | [O][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | c14ccc(F)c(F)c1.c15cccc(O)c1.O=C2C4.C3C5.N23 |
COCCOc1ccccc1NC(=O)c1scnc1C | 668157 | [C][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C] | c15ccccc16.c17scnc1C.C3C4.C27=O.CO3.O45.N26 |
O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ncccn1 | 102062 | [O][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O][N][C][=N][C][=C][C][=N][Ring1][=Branch1] | N15C(=O)c2ccccc2S1(=O)=O.c14ncccn1.O=C3C5.N34 |
Cc1ccccc1NC(=O)CNC1=NS(=O)(=O)c2ccccc21 | 287413 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | N4C1=NS(=O)(=O)c2ccccc21.Cc1ccccc15.C3(=O)C4.N35 |
CCOc1ccccc1CN(C)S(=O)(=O)Cc1cccc(C#N)c1 | 1224746 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | c17cccc(C#N)c1.c13ccccc16.S5(=O)(=O)C7.N45C.CC2.O23.C46 |
O=C(NCC#Cc1ccc(F)cc1)c1ccc(Cn2ccnc2)cc1 | 1753739 | [O][=C][Branch1][S][N][C][C][#C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][N] | C4C#Cc1ccc(F)cc1.c15ccc7cc1.n16ccnc1.O=C35.N34.C67 |
COc1cc(-c2nc(C3CCOC3)no2)ccc1C | 1508116 | [C][O][C][=C][C][Branch1][P][C][=N][C][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][=N][O][Ring1][#Branch2][=C][C][=C][Ring1][S][C] | c14cc6ccc1C.c16nc5no1.C15CCOC1.CO4 |
CCn1c(C)cc(C(=O)Cn2cc(Br)cn2)c1C | 503098 | [C][C][N][C][Branch1][C][C][=C][C][Branch1][S][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1][=C][Ring1][#C][C] | n14c(C)cc3c1C.n15cc(Br)cn1.C3(=O)C5.CC4 |
COCCN1Cc2cccc(C(=O)Nc3ccccc3OC)c2C1=O | 1593992 | [C][O][C][C][N][C][C][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring1][P][C][Ring2][Ring1][Ring2][=O] | N19Cc2cccc8c2C1=O.c17ccccc16.C5C9.C48=O.CO5.N47.O6C |
Cc1ccc(SCC(=O)N(Cc2cccnc2)C2CC2)cc1 | 649109 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][S][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Branch1] | Cc1ccc8cc1.c17cccnc1.C5C3=O.N346.C16CC1.S58.C47 |
CC(C)N(C(=O)Cn1nc(-c2cccs2)oc1=O)C1CCCC1 | 740742 | [C][C][Branch1][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][C][Ring1][#Branch2][=O][C][C][C][C][C][Ring1][Branch1] | n16nc7oc1=O.c17cccs1.C15CCCC1.C3(=O)C6.CC4C.N345 |
NC(=O)c1cccnc1N1CCN(c2nccs2)CC1 | 370142 | [N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][O] | c15cccnc13.N13CCN4CC1.c14nccs1.NC5=O |
COc1ccc2cc(CN(C)C(=O)COc3ccccn3)ccc2c1 | 1056323 | [C][O][C][=C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | c17ccc2cc9ccc2c1.c16ccccn1.C4(=O)C5.N48C.CO7.C89.O56 |
CC(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(C(=O)N(C)C)cc1 | 157901 | [C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O] | c15ccc(Cl)cc1.c16ccc7cc1.CC4C2=O.C37=O.N3(C)C.O45.N26 |
Cc1[nH]ncc1CCCNC(=O)N(C)Cc1ccc2c(c1)OCO2 | 609574 | [C][C][NH1][N][=C][C][=Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c18ccc2c(c1)OCO2.Cc1[nH]ncc17.C7CC5.C34=O.N46C.N35.C68 |
CCC(CC)NC(=O)C(C)Nc1ccc2c(c1)CC(=O)N2 | 1700787 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1] | c16ccc2c(c1)CC(=O)N2.CCC4CC.C3(=O)C5C.N34.N56 |
CC(=O)N1c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2CC1C | 28955 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring1][P][C][C][Ring2][Ring1][Ring2][C] | N14c2ccc(S5(=O)=O)cc2CC1C.c16ccc(C)cc1.CC4=O.N56 |
CCC(C)NC(=O)CNC(=O)c1ccc2c(c1)OCO2 | 392296 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c17ccc2c(c1)OCO2.CCC5C.C3(=O)C6.C47=O.N35.N46 |
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