smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CC(C)C[C@H](C)C(=O)N[C@H](C(=N)NO)C(C)C | 704,687,313 | [C][C][Branch1][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch1][C][=Branch1][C][=N][N][O][C][Branch1][C][C][C] |
CC(C)(C)[C@@H]1CCCC[C@H]1CNC(=O)C(=O)NCc1cscn1 | 793,959,058 | [C][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][S][C][=N][Ring1][Branch1] |
CCCc1nccc(N2C3CCC2(CN)CC3)n1 | 2,028,406,224 | [C][C][C][C][=N][C][=C][C][Branch1][S][N][C][C][C][C][Ring1][Branch1][Branch1][Ring1][C][N][C][C][Ring1][Branch2][=N][Ring1][#C] |
CN(c1ncc(Br)c(CN)n1)[C@@H]1C[C@H]2C[C@H]1CC21CC1 | 2,364,890,540 | [C][N][Branch1][S][C][=N][C][=C][Branch1][C][Br][C][Branch1][Ring1][C][N][=N][Ring1][=Branch2][C@@H1][C][C@H1][C][C@H1][Ring1][Branch1][C][C][Ring1][Branch1][C][C][Ring1][Ring1] |
O[C@H](CCOC1CCC1)c1ncc2n1CCC2 | 2,300,867,777 | [O][C@H1][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring2][C][=N][C][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1] |
O=C(O)[C@]1(COCc2ccccc2)CCN([C@@H]2C[C@H]3OCCC[C@@H]32)C1 | 2,041,886,193 | [O][=C][Branch1][C][O][C@][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][=N][C@@H1][C][C@H1][O][C][C][C][C@@H1][Ring1][=Branch1][Ring1][Branch2][C][Ring2][Ring1][=Branch1] |
C[C@@H](NC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)C(=O)Cc1ccccc1 | 762,007,047 | [C][C@@H1][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COC(=O)[C@@H]1CC[C@H](C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)c4oc(C)nc4C)[C@H]3C2)C1 | 1,788,918,496 | [C][O][C][=Branch1][C][=O][C@@H1][C][C][C@H1][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C][C@H1][C][O][C@@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][O][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][C@H1][Ring1][S][C][Ring2][Ring1][Ring2][C][Ring2][Ring1][O] |
Cc1cc[nH]c(=N)c1C(=O)[C@H](O)C1CC=CC1 | 1,998,844,019 | [C][C][C][=C][NH1][C][=Branch1][C][=N][C][=Ring1][#Branch1][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][C][C][=C][C][Ring1][Branch1] |
CN[C@H]1CO[C@H](C2(COC)CC=CC2)C1 | 1,957,619,131 | [C][N][C@H1][C][O][C@H1][Branch1][=N][C][Branch1][Ring2][C][O][C][C][C][=C][C][Ring1][Branch2][C][Ring1][=N] |
Cn1cc(N[C@](C)(C(=O)O)[C@H]2C[C@H]3CC[C@H]2C3)c(Br)n1 | 2,379,570,892 | [C][N][C][=C][Branch2][Ring1][Branch2][N][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C][Branch1][C][Br][=N][Ring2][Ring1][Ring1] |
C[C@@H]1COCC[C@@H]1Cn1c(-c2cccn2C)nnc1N1CCCN(S(C)(=O)=O)CC1 | 1,726,742,260 | [C][C@@H1][C][O][C][C][C@@H1][Ring1][=Branch1][C][N][C][Branch1][=Branch2][C][=C][C][=C][N][Ring1][Branch1][C][=N][N][=C][Ring1][O][N][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][O] |
CN(CCCNC(=O)CCC(C)(F)F)C(=O)C1CC2(CCC2)C1 | 1,492,423,856 | [C][N][Branch2][Ring1][Ring1][C][C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][Branch1][C][F][F][C][=Branch1][C][=O][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][#Branch1] |
COc1ccccc1CC(=NNC(=O)COc1ccccc1[N+](=O)[O-])C(C)C | 748,245,282 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch2][Ring1][=Branch1][=N][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][C][C] |
Cc1nn(CC(=O)[C@H]2CCOC2)c(C)c1Cl | 158,300,987 | [C][C][=N][N][Branch1][=N][C][C][=Branch1][C][=O][C@H1][C][C][O][C][Ring1][Branch1][C][Branch1][C][C][=C][Ring1][=C][Cl] |
N#Cc1ccc(/C=N/n2cnc3sc4c(c3c2=O)CCN(Cc2ccccc2)C4)cc1 | 653,776,551 | [N][#C][C][=C][C][=C][Branch2][Ring2][Ring2][/C][=N][/N][C][=N][C][S][C][=C][Branch1][Branch2][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][C][=C][Ring2][Ring1][=N] |
O=C(O)[C@@]1(NCCC2(O)CC2)CC[C@@H]1C1CC1 | 2,306,773,772 | [O][=C][Branch1][C][O][C@@][Branch1][N][N][C][C][C][Branch1][C][O][C][C][Ring1][Ring2][C][C][C@@H1][Ring1][O][C][C][C][Ring1][Ring1] |
CN(C)C1(CNCc2ccc(B(O)O)o2)Cc2ccccc2C1 | 585,025,149 | [C][N][Branch1][C][C][C][Branch2][Ring1][C][C][N][C][C][=C][C][=C][Branch1][=Branch1][B][Branch1][C][O][O][O][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2] |
CC/C=C(\C)C(=O)N1C[C@@H]2[C@@H]3CC[C@@H](CN3C(=O)C3CCC3)[C@H]2C1 | 1,739,983,300 | [C][C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][N][C][C@@H1][C@@H1][C][C][C@@H1][Branch1][#C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C@H1][Ring1][=C][C][Ring1][P] |
Cn1cc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CCc2cccc(O)c2)c(C(F)F)n1 | 1,801,125,296 | [C][N][C][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Branch1][=Branch1][C][Branch1][C][F][F][=N][Ring2][Ring1][#C] |
CC(C)=CCN[C@@H]1CC[C@H](CNC(=O)C[C@@H](C)n2ccc(C)n2)C1 | 1,691,243,677 | [C][C][Branch1][C][C][=C][C][N][C@@H1][C][C][C@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][N][C][=C][C][Branch1][C][C][=N][Ring1][=Branch1][C][Ring2][Ring1][C] |
COc1ccc(Cc2nnc(S[C@@H](C(=O)c3ccc(C)cc3)c3ccc(C)cc3)o2)cc1 | 21,868,209 | [C][O][C][=C][C][=C][Branch2][Ring2][O][C][C][=N][N][=C][Branch2][Ring1][#C][S][C@@H1][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=C] |
C[C@H]1CN(CCN(C)c2nnc(-c3cccnc3)n2CC(=O)NCC2CC2)C[C@@H](C)O1 | 1,750,355,003 | [C][C@H1][C][N][Branch2][Ring2][Ring2][C][C][N][Branch1][C][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][=C] |
CCN(CC1CC(=O)C1)CC(F)(F)F | 1,956,499,045 | [C][C][N][Branch1][O][C][C][C][C][=Branch1][C][=O][C][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][F] |
Cc1nn(C)c(C)c1[C@@H]1[C@H](N)CCN1C1CCC1 | 712,285,819 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C@@H1][C@H1][Branch1][C][N][C][C][N][Ring1][=Branch1][C][C][C][C][Ring1][Ring2] |
Cc1ccc(C(=O)O[C@H](C)C(=O)Nc2cccc(Cl)c2C)cc1NC(=O)OC(C)(C)C | 745,454,529 | [C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
COCCN1CC[C@H](NS(=O)(=O)c2cccc(=N)[nH]2)C1 | 2,236,888,054 | [C][O][C][C][N][C][C][C@H1][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][C][=N][NH1][Ring1][#Branch1][C][Ring1][S] |
CN=c1nc(N(Cc2ccccc2)C2(CO)CCC2)c(Cl)c[nH]1 | 1,915,769,964 | [C][N][=C][N][=C][Branch2][Ring1][#Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][O][C][C][C][Ring1][=Branch1][C][Branch1][C][Cl][=C][NH1][Ring2][Ring1][Branch1] |
COC(=O)C(C)(C)CS(=O)(=O)NC[C@@H]1C[C@@H]2COC[C@@H]2O1 | 921,614,331 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][C][C@@H1][C][O][C][C@@H1][Ring1][Branch1][O][Ring1][Branch2] |
CO[C@@H](CN1CCC[C@@H]1CO)C1CCCC1 | 659,857,048 | [C][O][C@@H1][Branch1][O][C][N][C][C][C][C@@H1][Ring1][Branch1][C][O][C][C][C][C][C][Ring1][Branch1] |
C[C@@H](Nc1cnccn1)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccc(Cl)s1)C2 | 1,797,768,686 | [C][C@@H1][Branch1][#Branch2][N][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][Ring1][S] |
Cc1ccc(C)c(C(=O)CCC(=O)N2C[C@H]3[C@H]4CC[C@@H](NC4)[C@H]3C2)c1 | 625,825,804 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C@H1][C@H1][C][C][C@@H1][Branch1][Branch1][N][C][Ring1][=Branch1][C@H1][Ring1][Branch2][C][Ring1][O][=C][Ring2][Ring1][Branch2] |
CNC(=O)[C@H](C)CN(C)c1nnc(Cc2ccc(F)cc2)n1CCN(C)C1CCCCC1 | 1,748,115,705 | [C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][=N][N][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring1][=N][C][C][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1] |
CC[C@@H](NC1CCN(Cc2ccc(C#N)cc2)CC1)C(=O)O | 592,424,210 | [C][C][C@@H1][Branch2][Ring1][=Branch2][N][C][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Ring1][#C][C][=Branch1][C][=O][O] |
C[C@@]1(COCC2=CCCOC2)CCCCN1 | 1,905,424,261 | [C][C@@][Branch1][N][C][O][C][C][=C][C][C][O][C][Ring1][=Branch1][C][C][C][C][N][Ring1][#C] |
Cc1cc(F)cc(C(=O)NCC2CCN(CC(F)(F)F)CC2)c1N | 1,638,622,119 | [C][C][=C][C][Branch1][C][F][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][O][=C][Ring2][Ring1][=Branch1][N] |
CC(C)NCCCC(=O)OC[C@H]1OCC[C@@H]1C | 1,947,070,914 | [C][C][Branch1][C][C][N][C][C][C][C][=Branch1][C][=O][O][C][C@H1][O][C][C][C@@H1][Ring1][Branch1][C] |
CCc1[nH]nc(NC(=O)c2cnn(Cc3ccc(OC)cc3)c2)c1C | 153,677,187 | [C][C][C][NH1][N][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Ring1][=C][C][=Ring2][Ring1][=Branch1][C] |
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NC1CCN(S(=O)(=O)C(F)(F)F)CC1 | 755,576,782 | [C][C@H1][Branch1][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][N][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][=N] |
Cc1cn2nc(O[C@@H]3CNCC34CC4)ccc2n1 | 2,046,116,929 | [C][C][=C][N][N][=C][Branch1][=N][O][C@@H1][C][N][C][C][Ring1][Branch1][C][C][Ring1][Ring1][C][=C][C][Ring1][=C][=N][Ring1][P] |
CCC(=O)N[C@H]1CCCN(c2nnc(CC)n2CCc2ccc(S(N)(=O)=O)cc2)C1 | 1,752,484,042 | [C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch2][Ring1][S][C][=N][N][=C][Branch1][Ring1][C][C][N][Ring1][#Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][Ring2][Ring1][=Branch2] |
CCN(CC)[C@H](C)CN1CCC[C@@H](NC)C1 | 1,983,815,150 | [C][C][N][Branch1][Ring1][C][C][C@H1][Branch1][C][C][C][N][C][C][C][C@@H1][Branch1][Ring1][N][C][C][Ring1][Branch2] |
O=C(CC1CCC1)N1CCOCC2(CC2)C1 | 335,237,876 | [O][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][N][C][C][O][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch2] |
C/C=C(/C)C(=O)N(CCN(C)c1cncc(C#N)n1)C(C)C | 1,125,458,746 | [C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][N][Branch1][C][C][C][=C][N][=C][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][C][Branch1][C][C][C] |
Cc1nc(CN2CCN(C(=O)C(=O)Nc3ccc4c(c3)C(=O)N(C)CC4)CC2)oc1C | 473,225,543 | [C][C][N][=C][Branch2][Ring2][=N][C][N][C][C][N][Branch2][Ring1][S][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][=Branch2][C][C][Ring2][Ring1][#Branch1][O][C][=Ring2][Ring1][=N][C] |
Cc1ccn2ncc(C(=O)NC/C=C\CNCC3CC(F)(F)C3)c2c1 | 1,274,105,836 | [C][C][C][=C][N][N][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][/C][=C][\C][N][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][C][=Ring2][Ring1][Branch2] |
Cc1cc2ccccc2nc1C(=O)N1CC[C@H](CNC(=O)C(C)C)C1 | 1,527,223,336 | [C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][N][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][N] |
CCn1ccnc1COC[C@H]1CC[C@H](N)CC1 | 2,006,469,610 | [C][C][N][C][=C][N][=C][Ring1][Branch1][C][O][C][C@H1][C][C][C@H1][Branch1][C][N][C][C][Ring1][#Branch1] |
CC[C@H](C)NC[C@H](C)[C@@H](C)Oc1cc(Br)ccc1Cl | 2,230,214,096 | [C][C][C@H1][Branch1][C][C][N][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Cl] |
CC(C)OC1(CN2C[C@H](CN)C[C@H]2C)CC1 | 1,938,431,448 | [C][C][Branch1][C][C][O][C][Branch1][=C][C][N][C][C@H1][Branch1][Ring1][C][N][C][C@H1][Ring1][#Branch1][C][C][C][Ring1][N] |
O[C@@H](COC[C@@H]1CCOC1)c1ncccc1F | 2,016,575,605 | [O][C@@H1][Branch1][O][C][O][C][C@@H1][C][C][O][C][Ring1][Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][F] |
Cc1cccc(C)c1CNC[C@H](NC(=O)[C@@H]1[C@H]2COC[C@H]21)C(C)(C)C | 1,508,001,079 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][C@@H1][C@H1][C][O][C][C@H1][Ring1][Branch1][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] |
N[C@@H]1CC[C@H]2C[C@H]1CN2C[C@@H]1C[C@H]2CC[C@H]1O2 | 2,002,686,472 | [N][C@@H1][C][C][C@H1][C][C@H1][Ring1][=Branch1][C][N][Ring1][Branch1][C][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][O][Ring1][Branch1] |
CC/C=C(/C)C(=O)NC[C@@H](CCCC)NC(=O)C1(F)CCOCC1 | 1,286,093,425 | [C][C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][F][C][C][O][C][C][Ring1][#Branch1] |
CC[C@@H](OC1CCCC1)C(=O)NCc1c(C(F)(F)F)cnn1C | 628,356,295 | [C][C][C@@H1][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][N][Ring1][=Branch2][C] |
CCCN(C(=O)N[C@H](C)c1cccc(N2CCOC2=O)c1)[C@H](C)c1cc2ccccc2o1 | 920,968,141 | [C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][=C][Ring1][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] |
CC(C)n1nccc1C(=O)N1C[C@@H](O)C[C@@H]1c1cccc(F)c1 | 282,403,685 | [C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][C@@H1][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |
O=C(NNc1ccc(-c2nn[nH]n2)cc1)[C@@H](O)C1CCOCC1 | 826,446,395 | [O][=C][Branch2][Ring1][Ring2][N][N][C][=C][C][=C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][C][=C][Ring1][O][C@@H1][Branch1][C][O][C][C][C][O][C][C][Ring1][=Branch1] |
CCO[C@@H](CNC(=O)[C@H]1C=CCCN1)C(C)C | 2,014,741,445 | [C][C][O][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C@H1][C][=C][C][C][N][Ring1][=Branch1][C][Branch1][C][C][C] |
O=C(c1cnnn1-c1cccc(F)c1)N1CCC[C@](O)(c2ccc(Br)cc2)C1 | 1,304,265,574 | [O][=C][Branch2][Ring1][Ring1][C][=C][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][C][C@][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][=C] |
O=C(N[C@H](c1ccccc1)c1ccccn1)N(C1CC1)[C@H]1CCNC1 | 668,674,164 | [O][=C][Branch2][Ring1][Branch1][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@H1][C][C][N][C][Ring1][Branch1] |
N[C@H]1CC[C@@H](Oc2nccc3nccnc23)CC1 | 2,042,547,888 | [N][C@H1][C][C][C@@H1][Branch1][S][O][C][=N][C][=C][C][=N][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][P] |
COc1ccnc(OC)c1C(=O)N1CC[C@@H]1C | 914,165,525 | [C][O][C][=C][C][=N][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C@@H1][Ring1][Ring2][C] |
O=C(Nc1cccc(OCc2nc(-c3cc(F)c(F)c(F)c3)no2)c1)c1cccs1 | 486,895,963 | [O][=C][Branch2][Ring2][O][N][C][=C][C][=C][C][Branch2][Ring1][=C][O][C][C][=N][C][Branch2][Ring1][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][=N][O][Ring1][=C][=C][Ring2][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1] |
CC12CC(CO[C@@H]3CCC34CNC4)(CO1)C2 | 1,993,916,044 | [C][C][C][C][Branch1][=C][C][O][C@@H1][C][C][C][Ring1][Ring2][C][N][C][Ring1][Ring2][Branch1][Branch1][C][O][Ring1][=C][C][Ring1][#C] |
C[C@H]([C@@H]1CCCOC1)N(C)[C@H](C)[C@H]1CCCN1 | 2,002,932,826 | [C][C@H1][Branch1][=Branch2][C@@H1][C][C][C][O][C][Ring1][=Branch1][N][Branch1][C][C][C@H1][Branch1][C][C][C@H1][C][C][C][N][Ring1][Branch1] |
CC(C)n1[nH]cnc1=N[C@@H]1C[C@H]2CNC[C@]2(C)C1 | 2,052,732,313 | [C][C][Branch1][C][C][N][NH1][C][=N][C][Ring1][Branch1][=N][C@@H1][C][C@H1][C][N][C][C@][Ring1][Branch1][Branch1][C][C][C][Ring1][=Branch2] |
CC[C@@H](C)C(=O)N(C)C[C@@H](C)NC(=O)c1cc(F)c(F)c(F)c1F | 1,718,526,550 | [C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][F] |
Cn1cc([C@H](NC(=O)[C@H](O)C(C)(C)O)C2(CO)CCC2)cn1 | 1,363,304,194 | [C][N][C][=C][Branch2][Ring1][S][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][O][C][Branch1][Ring1][C][O][C][C][C][Ring1][=Branch1][C][=N][Ring2][Ring1][Branch1] |
C#CCCCC(=O)N1C[C@H]2C[C@H](NCCNS(C)(=O)=O)C[C@H]1C2 | 1,108,677,270 | [C][#C][C][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C@H1][Branch1][=N][N][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][C@H1][Ring1][#C][C][Ring1][=C] |
CCC[C@@H](NC(=O)[C@H](c1ccc(C)cc1)C(C)C)C(=O)Nc1ccc(S(N)(=O)=O)cc1 | 1,866,959,263 | [C][C][C][C@@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] |
Cc1c(C(=O)N[C@H]2CCN[C@H]2C)cnn1C1CC1 | 2,221,122,768 | [C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C@H1][C][C][N][C@H1][Ring1][Branch1][C][C][=N][N][Ring1][=C][C][C][C][Ring1][Ring1] |
N#Cc1ccc(OCc2nnc(N3CC[C@H]4OCCC[C@H]4C3)n2CC(=O)NCC(F)F)cc1 | 1,521,102,077 | [N][#C][C][=C][C][=C][Branch2][Ring2][=Branch1][O][C][C][=N][N][=C][Branch1][#C][N][C][C][C@H1][O][C][C][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2][N][Ring1][#C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][F][C][=C][Ring2][Ring1][#C] |
C[C@@H](CCN(C)C)C(=O)NCc1c(Cl)cccc1-n1ccnc1 | 1,363,065,040 | [C][C@@H1][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=C][N][=C][Ring1][Branch1] |
C[C@H](CN[C@@H]1CC[C@@H]1C(=O)O)CN1CCCC1 | 235,465,320 | [C][C@H1][Branch1][=C][C][N][C@@H1][C][C][C@@H1][Ring1][Ring2][C][=Branch1][C][=O][O][C][N][C][C][C][C][Ring1][Branch1] |
COCCCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc(Cl)cnc3OC)C[C@@H]21 | 1,783,919,946 | [C][O][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][N][=C][Ring1][#Branch1][O][C][C][C@@H1][Ring1][P][Ring2][Ring1][Ring2] |
CC1(C)CC[C@@H]1NC1CCC(NC(N)=O)CC1 | 1,947,363,696 | [C][C][Branch1][C][C][C][C][C@@H1][Ring1][Branch1][N][C][C][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][C][Ring1][#Branch2] |
C=CCN1CC(O)(CNC(=O)c2ocnc2-c2ccccc2)C1 | 1,754,768,145 | [C][=C][C][N][C][C][Branch1][C][O][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][O][C][=N][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2] |
CN(C[C@@H]1NCC1(C)C)[C@H]1CCCOC1 | 710,173,299 | [C][N][Branch1][N][C][C@@H1][N][C][C][Ring1][Ring2][Branch1][C][C][C][C@H1][C][C][C][O][C][Ring1][=Branch1] |
O=C(CNC(=O)c1ccsc1)OCCCc1c(F)cccc1F | 848,709,440 | [O][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][O][C][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] |
C#CCN[C@@H]1c2ccccc2C[C@H]1NC(=O)C[C@@H]1CCS(=O)(=O)C1 | 960,279,213 | [C][#C][C][N][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] |
CC[C@H](CNC(=O)C1(C(F)(F)F)CC1)NC(=O)[C@H]1CC12CCC2 | 1,409,421,064 | [C][C][C@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][C][C][C][Ring1][Ring2] |
CSC[C@H](N)C(=O)c1c2ccccc2nn1C | 1,996,160,588 | [C][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][N][Ring1][=Branch2][C] |
O=C(NCC1(O)CCSCC1)c1cc(F)ccc1Br | 705,224,276 | [O][=C][Branch1][=C][N][C][C][Branch1][C][O][C][C][S][C][C][Ring1][#Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br] |
CCc1nnc(CNC[C@@H](C)NC(=O)Cc2cc(C)cc(C)c2)s1 | 1,439,148,008 | [C][C][C][=N][N][=C][Branch2][Ring1][N][C][N][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][S][Ring2][Ring1][=Branch1] |
C[C@@H](C(=O)NCC1[C@@H]2CN(C(=O)C3(C)CCC3)C[C@@H]12)c1ccccc1 | 1,450,501,074 | [C][C@@H1][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Ring1][Branch1][C][C@@H1][Ring1][=N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[C@H](C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)c2cc3n(n2)CCCC3)C1)n1ccnn1 | 1,779,038,606 | [C][C@H1][Branch2][Ring2][N][C][=Branch1][C][=O][N][C][C][C@H1][O][C][C][C][C@@][Ring1][=Branch1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring2][Ring1][#Branch1][N][C][=C][N][=N][Ring1][Branch1] |
C=CCCOCC(=O)N1C[C@@H]2CN(C(=O)Cn3ccnc3)C[C@@H]2C1 | 1,055,378,617 | [C][=C][C][C][O][C][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][N][C][=C][N][=C][Ring1][Branch1][C][C@@H1][Ring1][=N][C][Ring1][S] |
COC[C@@H](Cn1c([C@@H]2CCCCO2)nnc1N1CCN(c2ccnc(C)n2)CC1)OC | 1,555,255,723 | [C][O][C][C@@H1][Branch2][Ring2][Branch2][C][N][C][Branch1][=Branch2][C@@H1][C][C][C][C][O][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][N][Branch1][N][C][=C][C][=N][C][Branch1][C][C][=N][Ring1][#Branch1][C][C][Ring1][=N][O][C] |
CC[C@@H](C)[C@@H](NCC1(C)CC(F)(F)C1)C(N)=O | 2,253,261,829 | [C][C][C@@H1][Branch1][C][C][C@@H1][Branch2][Ring1][C][N][C][C][Branch1][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1][C][Branch1][C][N][=O] |
CN1CCC[C@@H]2CN(C(=O)c3cc(O)cc(C(F)(F)F)c3)CC[C@H]21 | 621,918,694 | [C][N][C][C][C][C@@H1][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][C][C@H1][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch1] |
CCN[C@@H](c1ccnn1C)[C@@]1(O)CCCC=C1C | 2,055,613,438 | [C][C][N][C@@H1][Branch1][=Branch2][C][=C][C][=N][N][Ring1][Branch1][C][C@@][Branch1][C][O][C][C][C][C][=C][Ring1][#Branch1][C] |
COc1cc(CN[C@@H]2CCN[C@H](C)C2)ccn1 | 692,167,818 | [C][O][C][=C][C][Branch1][=C][C][N][C@@H1][C][C][N][C@H1][Branch1][C][C][C][Ring1][#Branch1][=C][C][=N][Ring1][#C] |
CC(=O)N1CCN(C(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)CC1 | 514,955,374 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C@H1][C][C][C][O][Ring1][Branch1][C][C][Ring2][Ring1][N] |
C#Cc1cccc(NCC(=O)N[C@H](C)C(=O)N2CCCCC2)c1 | 152,917,146 | [C][#C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] |
CC[C@H]1NC[C@@]1(NCCC[C@@H]1C[C@H]1C)C(=O)O | 2,306,728,222 | [C][C][C@H1][N][C][C@@][Ring1][Ring2][Branch1][O][N][C][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][C][=Branch1][C][=O][O] |
CC1CCC(CN)([C@H](O)c2ccc(=N)[nH]c2)CC1 | 2,050,058,768 | [C][C][C][C][C][Branch1][Ring1][C][N][Branch1][S][C@H1][Branch1][C][O][C][C][=C][C][=Branch1][C][=N][NH1][C][=Ring1][#Branch1][C][C][Ring1][P] |
CN(CCN[C@@H]1CCc2ccccc21)C(=O)c1cc(C(F)F)[nH]n1 | 1,400,066,258 | [C][N][Branch1][P][C][C][N][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][NH1][N][=Ring1][Branch2] |
C[C@@H](N)CNc1c(F)cc(F)cc1F | 885,892,579 | [C][C@@H1][Branch1][C][N][C][N][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F] |
Cc1ccc2c(C(=O)NCc3n[nH]c4c3COCC4)csc2c1 | 2,064,673,378 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=C][Ring1][Branch1][C][O][C][C][Ring1][=Branch1][=C][S][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] |