SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1ccc(CC(=O)N2CCCCC2Cn2nc(C)cc2C)cn1 | 990009 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=N][Ring2][Ring1][#Branch1] | Cc1ccc6cn1.N13CCCCC15.n14nc(C)cc1C.C6C3=O.C45 |
O=C(c1ccc2[nH]ccc2c1)N1CC(c2nc(-c3ccccc3)no2)C1 | 696589 | [O][=C][Branch1][=C][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][Ring1][#C] | c15ccc2[nH]ccc2c1.c16nc7no1.c17ccccc1.N14CC6C1.O=C45 |
O=C(Nc1ccc(Br)cc1O)C1CC=CCC1 | 1085359 | [O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O][C][C][C][=C][C][C][Ring1][=Branch1] | c13ccc(Br)cc1O.C14CC=CCC1.O=C24.N23 |
Cc1nc2ccccc2nc1CNc1ccc(S(N)(=O)=O)cc1 | 286192 | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | Cc1nc2ccccc2nc15.c14ccc(S(N)(=O)=O)cc1.C35.N34 |
Cc1cc(C)n2nc(C)c(C(=O)NCCCOC(C)C)c2n1 | 1230549 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch1][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][O][C][Branch1][C][C][C][=C][Ring1][S][N][=Ring2][Ring1][Branch1] | Cc1cc(C)n2nc(C)c7c2n1.C6CC4.C37=O.C5(C)C.N36.O45 |
CN(CCCNC(=O)C1CC=CCC1)S(C)(=O)=O | 443214 | [C][N][Branch1][P][C][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | C16CC=CCC1.C3CC4.S5(C)(=O)=O.CN35.C26=O.N24 |
CNc1cccc(N(C)S(=O)(=O)c2ccccc2C)c1 | 1120949 | [C][N][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | S3(=O)(=O)c1ccccc1C.c14cccc5c1.N35C.CN4 |
CC(C)(C)n1cc(NC(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)cn1 | 1678235 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][NH1][C][Ring1][#Branch2][=O][C][=N][Ring2][Ring1][Ring2] | c16cc8c[nH]c1=O.n17cc5cn1.CC7(C)C.C8(F)(F)F.C34=O.N35.N46 |
CCOC(=O)c1cc(C(C)C)sc1NC(=O)c1cc(C)on1 | 251881 | [C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][C][=Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1] | c17cc8sc15.c16cc(C)on1.C27=O.C8(C)C.C36=O.CC4.O24.N35 |
O=C(Nc1ccn(Cc2ccccc2)n1)c1ccncc1 | 137118 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | c14ccn6n1.c17ccccc1.c15ccncc1.O=C35.N34.C67 |
COC(=O)c1ccc(C(=O)NCCSc2ccccc2)cc1 | 173317 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c17ccc8cc1.c19ccccc1.C37=O.C48=O.C5C6.CO3.N45.S69 |
Cc1ccccc1CCNC(=O)CS(=O)(=O)c1ccccc1F | 635675 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | C2(=O)CS(=O)(=O)c1ccccc1F.Cc1ccccc14.C4C3.N23 |
CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccc(=O)n(C)n1 | 1633087 | [C][N][Branch2][Ring1][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][Branch2] | c15ccc(=O)n(C)n1.c16cnn7c1.c17ccccc1.CN34.C35=O.C46 |
COC(=O)c1occc1COc1ccccc1Cl | 1188048 | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c14ccccc1Cl.c15occc16.C25=O.CO2.C36.O34 |
CC(Sc1ncn[nH]1)C(=O)Nc1ccc(SC(F)F)cc1 | 267653 | [C][C][Branch1][=Branch2][S][C][=N][C][=N][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][S][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c14ccc6cc1.CC3C2=O.c15ncn[nH]1.S6C(F)F.S35.N24 |
O=C(NC1(c2ccc(Cl)cc2)CCC1)c1cnccn1 | 665762 | [O][=C][Branch2][Ring1][Branch1][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring1][O][C][=C][N][=C][C][=N][Ring1][=Branch1] | c16ccc(Cl)cc1.c15cnccn1.C146CCC1.O=C35.N34 |
O=C(NCCc1ccccn1)c1cc2occc2n1-c1ccccc1 | 1503376 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][O][C][=C][C][=Ring1][Branch1][N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cc2occc2n17.c16ccccn1.c17ccccc1.O=C35.C4C6.N34 |
N#CC(CCC(=O)N1CCCCC1)c1cccnc1 | 1709407 | [N][#C][C][Branch1][#C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | N#CC3CCC2=O.N12CCCCC1.c13cccnc1 |
O=C(c1ccncc1)N1CCC(Nc2ccc3cc[nH]c3n2)CC1 | 1006163 | [O][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][#C][N][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=N][Ring1][=Branch2][C][C][Ring1][S] | c15ccc2cc[nH]c2n1.N14CCC6CC1.c17ccncc1.O=C47.N56 |
CC(C)Oc1ccc(N2CC(C(=O)Nc3ccccc3)CC2=O)cc1 | 1765002 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][=O][C][=C][Ring2][Ring1][Branch1] | c16ccc9cc1.N19CC8CC1=O.c17ccccc1.CC5C.C48=O.O56.N47 |
CCCOc1ccc(Cl)cc1CNc1ccon1 | 1265027 | [C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][C][=C][O][N][=Ring1][Branch1] | c13ccc(Cl)cc16.c15ccon1.CCC2.O23.C46.N45 |
CC(C)c1nnnn1CC(=O)NCC1CN2CCCCC2CO1 | 1388110 | [C][C][Branch1][C][C][C][=N][N][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][O][Ring1][#Branch2] | C16CN2CCCCC2CO1.c17nnnn15.C5C3=O.CC7C.N34.C46 |
O=C(COc1cccnc1)N1CCCC(c2ccn[nH]2)C1 | 915506 | [O][=C][Branch1][O][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][Ring1][O] | N13CCCC6C1.c15cccnc1.c16ccn[nH]1.O=C3C4.O45 |
CN1CCc2ccccc2C1CC(=O)NCCc1ccccc1 | 451096 | [C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | CN1CCc2ccccc2C1CC3=O.c15ccccc1.C4C5.N34 |
CCCOc1ccc(Cl)cc1NC(=O)N(C)Cc1cnn(C)c1 | 1655230 | [C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | c15ccc(Cl)cc17.c18cnn(C)c1.CCC4.C23=O.N36C.O45.N27.C68 |
c1coc(CNc2ccccc2OCC2CCCO2)c1 | 311600 | [C][=C][O][C][Branch2][Ring1][Ring2][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][Ring2] | c16ccccc14.c1coc8c1.C17CCCO1.C58.N56.O34.C37 |
O=C(c1cccnc1)c1cccc(Br)c1 | 351557 | [O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c13cccc(Br)c1.c12cccnc1.O=C23 |
Cc1nc(CN2CCN(C(=O)c3c[nH]c4cccc(F)c34)CC2)no1 | 1391743 | [C][C][=N][C][Branch2][Ring2][C][C][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][Ring2][Ring1][C][=N][O][Ring2][Ring1][Branch2] | c17c[nH]c2cccc(F)c12.N16CCN5CC1.Cc1nc8no1.C57=O.C68 |
COc1cc(C)c(S(=O)(=O)NCC2CCCO2)cc1C | 548419 | [C][O][C][=C][C][Branch1][C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][P][C] | c13cc(C)c(S5(=O)=O)cc1C.C16CCCO1.CO3.N45.C46 |
CC(C)C(C)(C#N)NC(=O)COc1ccccc1Cl | 79470 | [C][C][Branch1][C][C][C][Branch1][C][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | CC(C)C5(C)C#N.c14ccccc1Cl.C2(=O)C3.N25.O34 |
CCNC(=O)c1ccc(C)c(NCC(=O)N(C)C2CCC(C)CC2)c1 | 764965 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | c19ccc(C)c7c1.C18CCC(C)CC1.C6C4=O.C39=O.N48C.CC5.N35.N67 |
COc1ccc(OC)c(Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1 | 151302 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch2][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1] | n16cnc2c1c(=O)n(C)c(=O)n2C.c14ccc5c7c1.CO4.O5C.C67 |
COC(=O)CCNC(=O)Nc1cc(Cl)ccc1F | 1118757 | [C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F] | c16cc(Cl)ccc1F.C2(=O)CC5.C34=O.CO2.N35.N46 |
COc1cccc(CCC(=O)NCc2nc(-c3cccnc3)n[nH]2)c1 | 1690087 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][NH1][Ring1][O][=C][Ring2][Ring1][#Branch1] | c15cccc8c1.c17nc9n[nH]1.c19cccnc1.C8CC4=O.CO5.N46.C67 |
Cc1nc(NC(C)(CO)CO)c2ccsc2n1 | 1679356 | [C][C][=N][C][Branch1][N][N][C][Branch1][C][C][Branch1][Ring1][C][O][C][O][=C][C][=C][S][C][Ring1][Branch1][=N][Ring1][S] | Cc1nc4c2ccsc2n1.C3(C)(CO)CO.N34 |
Cc1cc(NC(=O)CN2CCCc3cc(F)c(F)cc32)no1 | 518145 | [C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][C][C][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Ring1][N][=N][O][Ring2][Ring1][Branch1] | N15CCCc2cc(F)c(F)cc21.Cc1cc6no1.C4(=O)C5.N46 |
C=CCSc1nnc(Cc2cccs2)n1C1CC1 | 830030 | [C][=C][C][S][C][=N][N][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][O][C][C][C][Ring1][Ring1] | c17nnc4n16.c15cccs1.C=CC3.C16CC1.S37.C45 |
CCNc1ncc(C(=O)Nc2ncc(C)s2)cc1Cl | 722477 | [C][C][N][C][=N][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][=C][Ring1][#C][Cl] | c15ncc7cc1Cl.c16ncc(C)s1.C37=O.CC4.N45.N36 |
Cc1cnc(C(=O)NCc2c(C)nn(-c3ccccc3)c2C)cn1 | 1215054 | [C][C][=C][N][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C][C][=N][Ring2][Ring1][#Branch1] | c17c(C)nn8c1C.Cc1cnc6cn1.c18ccccc1.C46=O.N45.C57 |
CCC1CCC(N(C(=O)C2CC(=O)N(C3CC3)C2)C2CC2)CC1 | 1367860 | [C][C][C][C][C][C][Branch2][Ring1][#C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][Branch1] | C18CCC5CC1.C17CC(=O)N9C1.N456.C47=O.C19CC1.C16CC1.CC8 |
CC(NC(=O)c1cc(Cl)ccc1Br)C1CCCO1 | 395352 | [C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Br][C][C][C][C][O][Ring1][Branch1] | c14cc(Cl)ccc1Br.C15CCCO1.CC35.C24=O.N23 |
O=S(=O)(NCC1CN2CCCCC2CO1)c1cc(F)ccc1F | 1383578 | [O][=S][=Branch1][C][=O][Branch1][P][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][O][Ring1][#Branch2][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | O=S4(=O)c1cc(F)ccc1F.C15CN2CCCCC2CO1.N34.C35 |
O=C1CSc2ccc(C(=O)NCC(O)c3ccco3)cc2N1 | 1558836 | [O][=C][C][S][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][P][N][Ring2][Ring1][Branch1] | O=C1CSc2ccc6cc2N1.c17ccco1.C5C7O.C46=O.N45 |
CCCc1cc(C(=O)N2CCc3cc(OC)c(OC)cc3C2)[nH]n1 | 415978 | [C][C][C][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][Ring1][=C][NH1][N][=Ring2][Ring1][Branch1] | N14CCc2cc5c6cc2C1.c18cc7[nH]n1.CCC8.C47=O.O5C.O6C |
Cn1cc(CNC(=O)c2cc(COc3cccc(F)c3)[nH]n2)cn1 | 1608439 | [C][N][C][=C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][NH1][N][=Ring1][=C][C][=N][Ring2][Ring1][#Branch1] | c16cccc(F)c1.Cn1cc%10cn1.c18cc9[nH]n1.C48=O.C7%10.N47.C59.O56 |
CCC(CC)C(=O)Nc1c(C#N)cnn1-c1nc(C)cc(C)n1 | 176171 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][Ring1][C][#N][C][=N][N][Ring1][#Branch1][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2] | c13c(C#N)cnn14.c14nc(C)cc(C)n1.CCC(CC)C2=O.N23 |
CC(NC(=O)CN1CCCCC1=O)c1ccc(-c2cccnc2)cc1 | 1237307 | [C][C][Branch1][S][N][C][=Branch1][C][=O][C][N][C][C][C][C][C][Ring1][=Branch1][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][N] | N15CCCCC1=O.c16ccc7cc1.c17cccnc1.C3(=O)C5.CC46.N34 |
CCn1ncc(C(=O)OCCc2scnc2C)c1C(F)(F)F | 982403 | [C][C][N][N][=C][C][Branch1][S][C][=Branch1][C][=O][O][C][C][C][S][C][=N][C][=Ring1][Branch1][C][=C][Ring1][S][C][Branch1][C][F][Branch1][C][F][F] | n16ncc5c18.c17scnc1C.C8(F)(F)F.C35=O.C4C7.CC6.O34 |
Cc1ccccc1N1CCN(C(=O)c2ccoc2C)CC1 | 331438 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][C][Ring1][=C] | Cc1ccccc14.N14CCN3CC1.c15ccoc1C.C35=O |
CC(=O)Nc1ccc(CNC(=O)c2ccc(F)cc2)cc1 | 132674 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][P] | c16ccc8cc1.c17ccc(F)cc1.CC3=O.C47=O.N36.C58.N45 |
COCCCN(C)C(=O)C1CCCN1C(=O)c1ccco1 | 1858823 | [C][O][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | C16CCCN13.c17ccco1.C4CC5.N25C.C26=O.C37=O.CO4 |
Cn1c(SCC(=O)Nc2nccs2)nc2ccsc2c1=O | 386788 | [C][N][C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=N][C][C][=C][S][C][=Ring1][Branch1][C][Ring2][Ring1][Ring1][=O] | Cn1c6nc2ccsc2c1=O.c15nccs1.C4C3=O.S46.N35 |
CC1Cc2ccccc2N1C(=O)c1cc2ncccn2n1 | 62859 | [C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][C][C][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2] | CC1Cc2ccccc2N13.c14cc2ncccn2n1.C34=O |
CCN1CC(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)CC1=O | 617577 | [C][C][N][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring2][Ring1][C][=O] | c15ccc2[nH]c(=O)[nH]c2c1.N17CC6CC1=O.C46=O.CC7.N45 |
CCOc1ccc(C)cc1C(=O)CN1CC(C)OC(C)C1 | 471148 | [C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2] | c13ccc(C)cc15.N14CC(C)OC(C)C1.C5(=O)C4.CC2.O23 |
Cc1[nH]ccc1C(=O)N1CCC(Oc2cccc(Cl)c2)C1 | 1348300 | [C][C][NH1][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][=N] | c15cccc(Cl)c1.Cc1[nH]ccc16.N13CCC4C1.C36=O.O45 |
CC(C)c1cc(C(=O)NCc2ccccc2-n2ccnc2)on1 | 1686736 | [C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1][O][N][=Ring2][Ring1][Ring2] | c17ccccc18.c16cc5on1.n18ccnc1.CC6C.C35=O.N34.C47 |
Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1ccsc1 | 1624413 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1] | Cc1cccc(C)c15.c16ccsc1.C2(=O)C4.N34C.C36=O.N25 |
CC(C)C(NC(=O)c1cc2cccn2cn1)C(=O)Nc1ccccc1 | 1167518 | [C][C][Branch1][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][N][Ring1][Branch1][C][=N][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17cc2cccn2cn1.CC(C)C5C4=O.c16ccccc1.C37=O.N35.N46 |
COC(=O)Cn1cc(C#N)c(=O)c2cc(Cl)ccc21 | 1009853 | [C][O][C][=Branch1][C][=O][C][N][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=C] | n14cc(C#N)c(=O)c2cc(Cl)ccc21.C3(=O)C4.CO3 |
Cc1ccc2c(c1)c(=O)oc(=O)n2CCCCOc1ccccc1 | 512508 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1ccc2c(c1)c(=O)oc(=O)n25.c14ccccc1.C5CCC3.O34 |
N#CC1(NC(=O)COc2ccccc2)CCCCC1 | 151460 | [N][#C][C][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][P] | N#CC16CCCCC1.c15ccccc1.C3(=O)C4.N36.O45 |
CC1COCCN1Cc1noc(-c2ccccc2)n1 | 1840083 | [C][C][C][O][C][C][N][Ring1][=Branch1][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O] | CC1COCCN13.c14noc5n1.c15ccccc1.C34 |
Cc1nn(C)c2nc(N3CCCC(C)C3)c(C#N)cc12 | 320423 | [C][C][=N][N][Branch1][C][C][C][=N][C][Branch1][N][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][=C][Branch1][Ring1][C][#N][C][=C][Ring2][Ring1][Ring1][Ring1][#C] | Cc1nn(C)c2nc4c(C#N)cc12.N14CCCC(C)C1 |
CC(C(=O)N1CCCC1)n1c(N)nnc1SCCc1ccccc1 | 520768 | [C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][C][Branch1][C][N][=N][N][=C][Ring1][=Branch1][S][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | n14c6nnc1N.c15ccccc1.CC4C2=O.N12CCCC1.C3C5.S36 |
CCOc1cc(C#N)ccc1OS(=O)(=O)c1ccc2c(c1)CCC2 | 284929 | [C][C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | O5S(=O)(=O)c1ccc2c(c1)CCC2.c14cc(C#N)ccc15.CC3.O34 |
COc1cc(C)c(CC(=O)N2CCC(O)CC2)cc1C | 1582082 | [C][O][C][=C][C][Branch1][C][C][=C][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][Ring1][P][C] | c14cc(C)c5cc1C.N13CCC(O)CC1.C5C3=O.CO4 |
COC(=O)CCSc1nnc(C2CC2)n1C1CC1 | 328660 | [C][O][C][=Branch1][C][=O][C][C][S][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][C][C][Ring1][Ring1] | c16nnc7n15.C3(=O)CC4.C17CC1.C15CC1.CO3.S46 |
Cc1cc(NC(=O)c2ccc(C(N)=O)cc2)n(C)n1 | 664535 | [C][C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][N][Branch1][C][C][N][=Ring2][Ring1][C] | Cc1cc4n(C)n1.c15ccc6cc1.C35=O.C6(N)=O.N34 |
COc1ccccc1C(=O)N1CCC(Oc2ccc(C#N)cn2)CC1 | 1393118 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][C][Ring1][#C] | c14ccc(C#N)cn1.c16ccccc17.N13CCC5CC1.C37=O.CO6.O45 |
CCOc1ccc(-c2nc(C#N)c(N3CCCC3)o2)cc1 | 31029 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][O][Ring1][N][C][=C][Ring2][Ring1][C] | c17nc(C#N)c6o1.c15ccc7cc1.N16CCCC1.CC4.O45 |
CN(CC1CCOC1)C(=O)NCCCC(C)(C)CO | 1291661 | [C][N][Branch1][=Branch2][C][C][C][C][O][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][Branch1][C][C][C][O] | C5CCC(C)(C)CO.C16CCOC1.CN24.C23=O.C46.N35 |
Cc1nccn1-c1ccc(C(C)NC(=O)NC(C)C(C)C)cc1 | 1291122 | [C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][C][C][C][=C][Ring1][P] | c17ccc6cc1.Cc1nccn17.C5(C)C(C)C.C46C.C23=O.N24.N35 |
Cc1nc[nH]c1C(=O)N1CCC(C)(O)C(Cc2ccccc2)C1 | 1871373 | [C][C][N][=C][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C] | N13CCC(C)(O)C5C1.Cc1nc[nH]c14.c16ccccc1.C34=O.C56 |
Cc1cc(F)ccc1N1CCC(C(=O)NCC(C)C)C1=O | 491849 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Ring1][N][=O] | Cc1cc(F)ccc15.N15CCC4C1=O.C3C(C)C.C24=O.N23 |
CC(C)N(Cc1ccccc1)C(=O)c1cnc2cc[nH]c2c1 | 1168231 | [C][C][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][N][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2] | c16cnc2cc[nH]c2c1.c17ccccc1.CC4C.N345.C36=O.C57 |
CCCCCN(C)C(=O)Cn1cccc(OC)c1=O | 1472164 | [C][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][Ring1][O][C][C][Ring1][Branch2][=O] | n15cccc3c1=O.CCCCC4.C2(=O)C5.N24C.O3C |
Fc1ccc2c(c1)CCN(Cc1nnc(-c3cccc(Cl)c3)o1)C2 | 1415388 | [F][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Branch2][Ring1][=Branch1][C][C][=N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][Ring1][N][C][Ring2][Ring1][Ring2] | Fc1ccc2c(c1)CCN4C2.c16cccc(Cl)c1.c15nnc6o1.C45 |
CC(C)c1nnc(CN2CCN(c3ccccc3Cl)CC2)o1 | 824913 | [C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][Branch1][C][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=N][O][Ring2][Ring1][Ring1] | N14CCN5CC1.c15ccccc1Cl.c16nnc7o1.CC6C.C47 |
CCN(Cc1ccc(OC)c(F)c1)c1ncnc2c1cnn2C | 351582 | [C][C][N][Branch1][P][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C] | c16ncnc2c1cnn2C.c17ccc3c(F)c1.N456.CC4.C57.O3C |
CCc1nc2n(n1)CCCC2NC(=O)CNc1ccccc1OC | 1308766 | [C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | c17nc2n(n1)CCCC2N3.c16ccccc14.C3(=O)C5.CC7.N56.O4C |
CN(Cc1cc(Br)cs1)C(=O)c1ccco1 | 641399 | [C][N][Branch1][N][C][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | c15cc(Br)cs1.c14ccco1.CN23.C24=O.C35 |
CCN(CC)S(=O)(=O)c1c(C(C)C)nc2sc(C)cn12 | 1499517 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][S][C][Branch1][C][C][=C][N][Ring1][N][Ring1][=Branch1] | S5(=O)(=O)c1c6nc2sc(C)cn12.N345.C6(C)C.CC3.C4C |
Cn1cnnc1S(=O)(=O)CCCc1ccc(Cl)cc1 | 1714349 | [C][N][C][=N][N][=C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Cn1cnnc1S(=O)(=O)CCC2.c12ccc(Cl)cc1 |
CC(C)c1ccc2cc(C(=O)NCCNC(=O)c3ccco3)[nH]c2c1 | 607764 | [C][C][Branch1][C][C][C][=C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][NH1][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | c1%10ccc2cc8[nH]c2c1.c19ccco1.CC%10C.C48=O.C6C7.C59=O.N46.N57 |
NC(=O)c1ccccc1NC(=O)Cc1ccc2c(c1)OCCO2 | 179543 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c16ccc2c(c1)OCCO2.c15ccccc14.C3(=O)C6.NC5=O.N34 |
CCCN(CCC)C(=O)c1ccc(Cl)c(N)c1 | 326217 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][N][=C][Ring1][Branch2] | c15ccc(Cl)c(N)c1.CCC3.N234.C4CC.C25=O |
CCc1ncc(C(=O)NC2(c3cc(F)ccc3F)CC2)cn1 | 1451322 | [C][C][C][=N][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][O][C][=N][Ring2][Ring1][Ring2] | c18cc(F)ccc1F.c17ncc6cn1.C158CC1.C46=O.CC7.N45 |
Cc1cnc(NC(=O)CCOc2ccc(F)cc2F)s1 | 664505 | [C][C][=C][N][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][S][Ring2][Ring1][Ring1] | c15ccc(F)cc1F.Cc1cnc6s1.C3(=O)CC4.N36.O45 |
CCC(CC)C(=O)NCC(O)c1ccc2c(c1)CCC2 | 707548 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | c15ccc2c(c1)CCC2.CCC(CC)C3=O.C4C5O.N34 |
Cc1c(Cl)cccc1-n1nnc(CO)c1C1CCCO1 | 1677566 | [C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][N][=N][C][Branch1][Ring1][C][O][=C][Ring1][#Branch1][C][C][C][C][O][Ring1][Branch1] | Cc1c3cccc1Cl.n13nnc2c14.C14CCCO1.C2O |
COc1ccc(Nc2ncnc(SC)c2C#N)cc1 | 558347 | [C][O][C][=C][C][=C][Branch1][S][N][C][=N][C][=N][C][Branch1][Ring1][S][C][=C][Ring1][Branch2][C][#N][C][=C][Ring1][P] | c14ncnc6c1C#N.c13ccc5cc1.CO3.N45.S6C |
CC(C)C(NC(=O)CO)c1ccc(Cl)cc1F | 1487016 | [C][C][Branch1][C][C][C][Branch1][Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F] | c14ccc(Cl)cc1F.CC(C)C34.C2(=O)CO.N23 |
NC(=O)c1cc(NCC2CCCC2)cc(C(N)=O)c1 | 718172 | [N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][Branch1][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][S] | c15cc4cc6c1.C17CCCC1.NC5=O.C6(N)=O.N34.C37 |
COc1ccc(S(=O)(=O)N(C)CC(=O)NCC(C)C)cc1 | 127970 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1] | c13ccc(S6(=O)=O)cc1.C4C2=O.C5C(C)C.N46C.CO3.N25 |
COC(=O)c1ccc(C(=O)NCc2ccc(OC(C)C)cc2)cc1 | 478091 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | c18ccc9cc1.c1%10ccc6cc1.C38=O.C49=O.C5(C)C.CO3.N47.C7%10.O56 |
Cn1ncc(Cl)c1-c1nn2c(C3CCC3)nnc2s1 | 971580 | [C][N][N][=C][C][Branch1][C][Cl][=C][Ring1][=Branch1][C][=N][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=N][N][=C][Ring1][=Branch2][S][Ring1][N] | c14nn2c5nnc2s1.Cn1ncc(Cl)c14.C15CCC1 |
C=C(C)CN(CC)C(=O)Cn1cnc2sc3c(c2c1=O)CCCC3 | 1042603 | [C][=C][Branch1][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][C][=N][C][S][C][=C][Branch1][Branch2][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][C][C][C][Ring1][=Branch2] | n17cnc2sc3c(c2c1=O)CCCC3.C=C(C)C5.C4(=O)C7.N456.C6C |
CCNS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccccc1 | 1798323 | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S5(=O)(=O)c1ccc2c(c1)CCCN23.c16ccccc1.C36=O.CC4.N45 |
CC(NC(=O)CCCc1cn[nH]c1)c1ccc(S(C)(=O)=O)cc1 | 1935149 | [C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c14ccc(S(C)(=O)=O)cc1.C2(=O)CCC5.c15cn[nH]c1.CC34.N23 |
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