smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CC(=O)c1ccc(N2CC[C@H]3C[C@@]3(O)C2)cc1O | 2,051,364,821 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][C][C@H1][C][C@@][Ring1][Ring1][Branch1][C][O][C][Ring1][Branch2][C][=C][Ring1][=C][O] |
C=C/C(C)=C\CC(=O)N1C[C@H]2C[C@H]1[C@H]2NC(=O)c1sccc1F | 1,358,563,083 | [C][=C][/C][Branch1][C][C][=C][\C][C][=Branch1][C][=O][N][C][C@H1][C][C@H1][Ring1][Branch1][C@H1][Ring1][Ring2][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][F] |
CCN(CCNc1nc(C)ccc1C#N)C(=O)[C@@]1(F)CCOC1 | 1,106,923,760 | [C][C][N][Branch1][P][C][C][N][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][#N][C][=Branch1][C][=O][C@@][Branch1][C][F][C][C][O][C][Ring1][=Branch1] |
C[C@H]1CN(C(=O)c2ccc(=O)n(C)n2)C[C@H]1CNCCCO | 1,733,559,948 | [C][C@H1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][Branch2][C][C@H1][Ring1][#C][C][N][C][C][C][O] |
C[C@@H]1[C@H](CN[C@@H]2CCC(F)(F)[C@H]2O)C1(F)F | 1,894,342,883 | [C][C@@H1][C@H1][Branch1][P][C][N][C@@H1][C][C][C][Branch1][C][F][Branch1][C][F][C@H1][Ring1][#Branch1][O][C][Ring1][=N][Branch1][C][F][F] |
O=C(NCCC[C@@H]1CCN1)C1CCCCC1 | 257,767,116 | [O][=C][Branch1][O][N][C][C][C][C@@H1][C][C][N][Ring1][Ring2][C][C][C][C][C][C][Ring1][=Branch1] |
O=C(Cc1csc(-c2ccccc2Cl)n1)Nc1ccc(O[C@H]2CCCC[C@@H]2O)cc1 | 505,173,506 | [O][=C][Branch2][Ring1][Ring2][C][C][=C][S][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring1][N][N][C][=C][C][=C][Branch1][O][O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][C][=C][Ring1][=C] |
Cc1nc(-c2ccn(C)n2)nc(C)c1C(=O)O | 87,425,852 | [C][C][=N][C][Branch1][O][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][=N][C][Branch1][C][C][=C][Ring1][=N][C][=Branch1][C][=O][O] |
CCCN[C@H](CCCCOC)c1scc(Br)c1C | 2,219,001,250 | [C][C][C][N][C@H1][Branch1][#Branch1][C][C][C][C][O][C][C][S][C][=C][Branch1][C][Br][C][=Ring1][=Branch1][C] |
N[C@@H]1CC[C@H]2CCCN(C(=O)c3cnc[nH]3)[C@@H]2C1 | 2,048,115,093 | [N][C@@H1][C][C][C@H1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][NH1][Ring1][Branch1][C@@H1][Ring1][=N][C][Ring1][P] |
C/C=C/CNC(=O)[C@]12CCCC[C@@H]1NCCC2 | 2,011,035,948 | [C][/C][=C][/C][N][C][=Branch1][C][=O][C@][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][C][C][Ring1][#Branch2] |
CC(C)(C)OC(=O)NCC1(CCNCC2=NO[C@@H]3CCC[C@@H]23)CC1 | 2,009,422,994 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][Branch1][P][C][C][N][C][C][=N][O][C@@H1][C][C][C][C@@H1][Ring1][Branch2][Ring1][Branch1][C][C][Ring1][#C] |
CC[C@@H]1Oc2cc([C@H](C)NC(=O)N3CCCC[C@@H]3c3ccc(F)cc3F)ccc2NC1=O | 432,460,525 | [C][C][C@@H1][O][C][=C][C][Branch2][Ring1][=C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][C][=C][Ring2][Ring1][=Branch2][N][C][Ring2][Ring1][=N][=O] |
CN[C@]1(CO)CC[C@@H](S[C@@H]2CCOC2)C1 | 703,046,733 | [C][N][C@][Branch1][Ring1][C][O][C][C][C@@H1][Branch1][=Branch2][S][C@@H1][C][C][O][C][Ring1][Branch1][C][Ring1][=N] |
C[C@@H](N=c1cc[nH]cc1C(=O)O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 | 2,043,872,122 | [C][C@@H1][Branch1][#C][N][=C][C][=C][NH1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C@@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N] |
CC1(C)CN(C[C@]2(F)C[C@H](C(=O)O)C2)C1 | 1,958,830,626 | [C][C][Branch1][C][C][C][N][Branch2][Ring1][C][C][C@][Branch1][C][F][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][Branch2][C][Ring1][=C] |
CC(C)(C)OC(=O)NC[C@]1(C(C)(C)C)CCN(C(=O)c2cccc(-n3cnnn3)c2)C1 | 1,644,232,610 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O][C][Ring2][Ring1][=Branch1] |
C#CCN1CCC2(CC1)CCN(C(=O)c1cnn(C)c1)CC2 | 957,498,044 | [C][#C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][Ring1][S] |
c1nnc2n1CC[C@@H](N[C@@H]1CCCSC1)C2 | 2,211,636,667 | [C][=N][N][=C][N][Ring1][Branch1][C][C][C@@H1][Branch1][#Branch2][N][C@@H1][C][C][C][S][C][Ring1][=Branch1][C][Ring1][=N] |
CC[C@H](NC)c1nnc(C(C)(C)F)o1 | 379,520,029 | [C][C][C@H1][Branch1][Ring1][N][C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][F][O][Ring1][=Branch2] |
COc1c(Cl)cc(CN[C@H]2CCC[C@H](SC)C2)cc1Cl | 2,365,726,231 | [C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][#C][C][N][C@H1][C][C][C][C@H1][Branch1][Ring1][S][C][C][Ring1][Branch2][C][=C][Ring1][P][Cl] |
CC(C)[C@H](C(=O)OCC(=O)NCc1cccc(C(=O)NC2CC2)c1)c1ccc(F)cc1 | 756,392,703 | [C][C][Branch1][C][C][C@H1][Branch2][Ring1][P][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
CC(C)[C@@](C)(NC(=O)OC(C)(C)C)C(=O)N[C@]1(CO)CC[C@@H](C)C1 | 2,024,475,638 | [C][C][Branch1][C][C][C@@][Branch1][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@][Branch1][Ring1][C][O][C][C][C@@H1][Branch1][C][C][C][Ring1][Branch2] |
CCC[C@@H](F)C(=O)OC[C@@H]1CCC(=O)N1C(=O)C1CC(C)(C)C1 | 1,857,403,693 | [C][C][C][C@@H1][Branch1][C][F][C][=Branch1][C][=O][O][C][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch1] |
O=C(NC1CC(F)(F)C1)N1CC[C@@]12CCOC2 | 1,680,115,802 | [O][=C][Branch1][=C][N][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1][N][C][C][C@@][Ring1][Ring2][C][C][O][C][Ring1][Branch1] |
CC(C)CC(=O)NNC(=O)[C@@H](C)N1CCCOC[C@H]1C | 749,512,671 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][C][C][O][C][C@H1][Ring1][#Branch1][C] |
N=[S@@](=O)(CCN1CCCC1)C[C@H]1CCCO1 | 1,917,964,922 | [N][=S@@][=Branch1][C][=O][Branch1][#Branch2][C][C][N][C][C][C][C][Ring1][Branch1][C][C@H1][C][C][C][O][Ring1][Branch1] |
C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1nc2c(s1)C[C@H](NC(=O)[C@H](C)COC)CC2 | 1,828,281,411 | [C][#C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][O][C][C][C][Ring1][#C] |
CCN(C(=O)C[C@H](C)CC(C)C)[C@H]1CCN(C(=O)c2cncnc2)C1 | 1,409,210,940 | [C][C][N][Branch1][S][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][C][C][Branch1][C][C][C][C@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Ring1][=N] |
CO[C@@H]1[C@H](N)C[C@H]1Oc1ncc2ccccc2n1 | 2,258,706,847 | [C][O][C@@H1][C@H1][Branch1][C][N][C][C@H1][Ring1][Branch1][O][C][=N][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2] |
COC(=O)c1cncnc1N1C[C@H](C)C[C@@H]1C | 304,168,673 | [C][O][C][=Branch1][C][=O][C][=C][N][=C][N][=C][Ring1][=Branch1][N][C][C@H1][Branch1][C][C][C][C@@H1][Ring1][=Branch1][C] |
C[C@H]1C[C@H](C(=O)N(C)CC(C)(C)CNC(=O)CC2CCCC2)CO1 | 1,382,857,663 | [C][C@H1][C][C@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][C][O][Ring2][Ring1][#Branch1] |
CCCn1ncc(Br)c1C(=O)[C@](C)(O)c1nccs1 | 2,090,919,548 | [C][C][C][N][N][=C][C][Branch1][C][Br][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][C][O][C][=N][C][=C][S][Ring1][Branch1] |
CCCN(CCNC(=O)c1[nH]ccc1C)Cc1c(C)noc1CC | 1,442,941,449 | [C][C][C][N][Branch1][S][C][C][N][C][=Branch1][C][=O][C][NH1][C][=C][C][=Ring1][Branch1][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C] |
CN(CCCNC(=O)[C@H]1CC1(C)C)C(=O)[C@@H]1[C@@H]2Cc3ccccc3[C@H]21 | 1,720,468,774 | [C][N][Branch2][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][Branch1][C][C][C][C][=Branch1][C][=O][C@@H1][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][=Branch2][Ring1][#Branch2] |
NC[C@H]1CCC[C@@H](CNCC2(CF)CCC2)O1 | 2,018,270,223 | [N][C][C@H1][C][C][C][C@@H1][Branch1][=C][C][N][C][C][Branch1][Ring1][C][F][C][C][C][Ring1][=Branch1][O][Ring1][#C] |
C#CCC(C)(C)C(=O)NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1 | 810,518,639 | [C][#C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2] |
CCOC1(C)CN(c2ccnc(CN)c2C)C1 | 2,025,319,708 | [C][C][O][C][Branch1][C][C][C][N][Branch1][=C][C][=C][C][=N][C][Branch1][Ring1][C][N][=C][Ring1][Branch2][C][C][Ring1][=C] |
COc1ccc(OC)c([C@H](N)[C@@H](CCF)NC(=O)OC(C)(C)C)c1 | 2,008,354,692 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch2][C@H1][Branch1][C][N][C@@H1][Branch1][Ring2][C][C][F][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][=Branch1] |
C[C@H](NC[C@@](C)(F)C(C)(C)F)C(=O)N(C)C | 1,980,403,737 | [C][C@H1][Branch2][Ring1][C][N][C][C@@][Branch1][C][C][Branch1][C][F][C][Branch1][C][C][Branch1][C][C][F][C][=Branch1][C][=O][N][Branch1][C][C][C] |
COc1ccc(C(=O)N2CCC(c3cccnc3)CC2)c(N)c1F | 1,137,574,096 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][N][C][Branch1][C][N][=C][Ring2][Ring1][Branch1][F] |
C[C@@H](n1cc(C2CCNCC2)cn1)C(C)(C)O | 2,020,555,932 | [C][C@@H1][Branch2][Ring1][C][N][C][=C][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][C][=N][Ring1][O][C][Branch1][C][C][Branch1][C][C][O] |
CSc1cnn(-c2ccccc2)c1NC(=O)C(=O)N1CCC(CS(N)(=O)=O)CC1 | 439,386,537 | [C][S][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][S][Branch1][C][N][=Branch1][C][=O][=O][C][C][Ring1][O] |
C=CCO[C@H](C)C(=O)N[C@H]1CCc2nc(NC(=O)[C@H](C)NC(=O)c3ccccc3)sc2C1 | 1,828,256,558 | [C][=C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring2][Ring1][Ring1][C][Ring2][Ring1][#Branch1] |
C#CCCN1CC(N(C)C(=O)[C@@H]2CC(=O)N(C(CC)CC)C2)C1 | 1,042,834,399 | [C][#C][C][C][N][C][C][Branch2][Ring1][N][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][Branch1][Ring1][C][C][C][C][C][Ring1][O][C][Ring2][Ring1][Ring1] |
CN[C@H](C)c1ccc(F)cc1-c1cc(Br)ccc1OC | 2,364,627,847 | [C][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C] |
C[C@H]([C@@H](NC[C@@H]1CCCO1)C(=O)O)C(C)(C)C | 304,286,216 | [C][C@H1][Branch2][Ring1][C][C@@H1][Branch1][#Branch2][N][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C=CCNC(=O)NC(=O)[C@H](C)NCCNC(=O)C(C1CC1)C1CC1 | 1,147,250,468 | [C][=C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1] |
Cc1c(C(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)nnn1CC1CCCC1 | 468,253,819 | [C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][C][Ring1][S][N][=N][N][Ring2][Ring1][#Branch1][C][C][C][C][C][C][Ring1][Branch1] |
CCC(C)(C)CNS(=O)(=O)[C@H]1C[C@@H](CN)C1 | 723,477,129 | [C][C][C][Branch1][C][C][Branch1][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][C][C@@H1][Branch1][Ring1][C][N][C][Ring1][=Branch1] |
C[C@@]1(CNCc2ccccn2)CCN(C(=O)c2occc2Cl)C1 | 1,375,891,483 | [C][C@@][Branch1][N][C][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][Cl][C][Ring2][Ring1][=Branch1] |
CCN[C@H]1CC[C@H]1CNC(=O)CCOC(C)C | 2,005,367,668 | [C][C][N][C@H1][C][C][C@H1][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][O][C][Branch1][C][C][C] |
C[C@@H]1C[C@H](N[C@H]2C[C@H]3C[C@H]2C[C@@H]3NC(=O)OC(C)(C)C)CN1C1CC1 | 1,974,377,881 | [C][C@@H1][C][C@H1][Branch2][Ring1][O][N][C@H1][C][C@H1][C][C@H1][Ring1][Branch1][C][C@@H1][Ring1][Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][N][Ring2][Ring1][Branch1][C][C][C][Ring1][Ring1] |
CC(C)n1ccc(C(=O)N2CC[C@]3(C2)CN(C(=O)[C@H](C)n2ccccc2=O)CCO3)n1 | 1,780,379,792 | [C][C][Branch1][C][C][N][C][=C][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C][C@][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][C][O][Ring2][Ring1][C][=N][Ring2][Ring1][N] |
C[C@H]1CN(c2nnc([C@H]3CCOC3)n2Cc2cccc(Br)n2)C[C@@H](C)S1 | 1,743,289,720 | [C][C@H1][C][N][Branch2][Ring1][=N][C][=N][N][=C][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][N][Ring1][#Branch2][C][C][=C][C][=C][C][Branch1][C][Br][=N][Ring1][#Branch1][C][C@@H1][Branch1][C][C][S][Ring2][Ring1][=Branch2] |
Cc1nc(CN=c2[nH]ccc(C#N)c2Cl)n[nH]1 | 392,453,881 | [C][C][=N][C][Branch1][S][C][N][=C][NH1][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][Cl][=N][NH1][Ring1][S] |
CCN[C@@H](C)c1ccccc1Sc1ccc(Br)cn1 | 79,445,195 | [C][C][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1] |
CN(C)c1cccc(C(=O)N2CCO[C@]3(COCCN(C(=O)c4ccc(O)cn4)C3)C2)c1 | 1,838,923,764 | [C][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C][O][C@][Branch2][Ring1][#Branch2][C][O][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=N][Ring1][#Branch1][C][Ring1][S][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=N] |
CCCn1cc(C(=O)N2CC[C@@](C)(NC(=O)CCCC(C)C)C2)cn1 | 1,417,354,588 | [C][C][C][N][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][C][C][Ring1][#C][C][=N][Ring2][Ring1][=Branch1] |
CCc1nc(C(=O)[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)ns1 | 1,959,684,991 | [C][C][C][=N][C][Branch2][Ring1][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch1][C][F][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=N][S][Ring2][Ring1][Ring2] |
C[C@@H]1C(N=c2cncc(C(F)(F)F)[nH]2)[C@H]1C | 1,989,979,579 | [C][C@@H1][C][Branch2][Ring1][Ring2][N][=C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][NH1][Ring1][#Branch2][C@H1][Ring1][=C][C] |
CS(=O)(=O)NCCNC(=O)N1C[C@@H]2CC[C@@H]2[C@@H]1C(=O)O | 2,157,061,345 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][C@@H1][Ring1][Ring2][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O] |
C[C@@H]1NCCC[C@@H]1C(=O)N1Cc2cccnc2C1 | 1,969,771,111 | [C][C@@H1][N][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=Branch2] |
C[C@H](CNC(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2)NC(=O)Cc1cccs1 | 1,737,564,384 | [C][C@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][C][=C][C@H1][Ring1][=Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1] |
CCc1ccc(-n2cc(C3(CN)CC3)nn2)cc1 | 1,968,141,807 | [C][C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=C][Branch1][#Branch2][C][Branch1][Ring1][C][N][C][C][Ring1][Branch1][N][=N][Ring1][#Branch2][C][=C][Ring1][S] |
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)N[C@@H]2CCC[C@@H]2CNS(C)(=O)=O)cc1 | 502,162,134 | [C][=C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][Branch1] |
Cn1cc(CC[C@@H]2[C@H]3CCN[C@H]3C2(C)C)nn1 | 2,007,078,868 | [C][N][C][=C][Branch2][Ring1][C][C][C][C@@H1][C@H1][C][C][N][C@H1][Ring1][Branch1][C][Ring1][#Branch1][Branch1][C][C][C][N][=N][Ring1][S] |
CCCC[C@@H](NC(=O)C(=O)Nc1cccc(N2CCCCCC2)c1)c1ccc(OC)cc1 | 607,262,204 | [C][C][C][C][C@@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] |
O=S(=O)(N[C@@H]1CCCC12CC2)c1ncc[nH]1 | 632,613,451 | [O][=S][=Branch1][C][=O][Branch1][=N][N][C@@H1][C][C][C][C][Ring1][Branch1][C][C][Ring1][Ring1][C][=N][C][=C][NH1][Ring1][Branch1] |
CCC(C)(CC)C(=O)NC[C@H](CO)NC(=O)c1ccc(C(C)C)cc1 | 1,425,410,198 | [C][C][C][Branch1][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2] |
Cn1ncc(N2CCCC[C@H]2CCCN)c1F | 2,214,661,839 | [C][N][N][=C][C][Branch1][=N][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][C][N][=C][Ring1][#C][F] |
CCS(=O)(=O)NCCc1ccc(S(=O)(=O)N(C)C[C@](C)(O)c2ccccc2)s1 | 1,664,590,998 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring2] |
CC(C)NC(=O)CN(C)C(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(C)C | 508,178,874 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][C][Branch1][C][C][C] |
O=C(CCN[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)OCc1ccccc1)NCC(=O)c1ccccc1 | 1,307,761,296 | [O][=C][Branch2][Ring1][#C][C][C][N][C@@H1][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
OC[C@@H](O)C1CN(c2csc3ccccc23)C1 | 2,300,043,590 | [O][C][C@@H1][Branch1][C][O][C][C][N][Branch1][=C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][=N] |
CO[C@@H](C1CN(C(=O)OC(C)(C)C)C1)[C@@H](O)Cc1ccc(I)cc1 | 2,004,773,238 | [C][O][C@@H1][Branch2][Ring1][=Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O][C@@H1][Branch1][C][O][C][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1] |
CC1(C(=O)NC2(CNC(=O)[C@@H]3C[C@H]3c3cccnc3)CC2)CCCC1 | 1,459,121,831 | [C][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][S][C][C][C][C][Ring2][Ring1][Branch2] |
CC[C@H]1[C@@H](CO)CCN1CC(=O)c1ccc(Br)s1 | 386,343,049 | [C][C][C@H1][C@@H1][Branch1][Ring1][C][O][C][C][N][Ring1][#Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1] |
N#C[C@]1(NC(=O)Cc2ccc([N+](=O)[O-])cc2Cl)CCOC1 | 358,436,277 | [N][#C][C@][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Cl][C][C][O][C][Ring2][Ring1][Ring1] |
CN[C@H](C[C@H]1CCN1C(=O)OC(C)(C)C)c1cnsc1COC | 1,979,164,591 | [C][N][C@H1][Branch2][Ring1][Branch1][C][C@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][=N][S][C][=Ring1][Branch1][C][O][C] |
CC(C)(C)OC(=O)N1CCN(CCCNC(=O)c2ccc([C@@H]3CCCOC3)cc2)CC1 | 780,379,941 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C@@H1][C][C][C][O][C][Ring1][=Branch1][C][=C][Ring1][N][C][C][Ring2][Ring1][Branch2] |
CC[C@H](CC(=O)N[C@H]1CC12CCN(C(=O)c1ncc[nH]1)CC2)C(C)C | 1,454,099,386 | [C][C][C@H1][Branch2][Ring1][S][C][C][=Branch1][C][=O][N][C@H1][C][C][Ring1][Ring1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][NH1][Ring1][Branch1][C][C][Ring1][=N][C][Branch1][C][C][C] |
Cn1cc(CNCC[C@]23CCC[C@H]2C3)c(=N)[nH]1 | 2,011,005,595 | [C][N][C][=C][Branch1][#C][C][N][C][C][C@][C][C][C][C@H1][Ring1][Branch1][C][Ring1][=Branch1][C][=Branch1][C][=N][NH1][Ring1][S] |
CS(=O)(=O)c1ccsc1[C@H](N)c1sc(Cl)nc1Cl | 2,075,827,677 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C@H1][Branch1][C][N][C][S][C][Branch1][C][Cl][=N][C][=Ring1][=Branch1][Cl] |
CC=C(CC)[C@H](O)C[C@H]1CN(C)CCN1C | 1,992,053,633 | [C][C][=C][Branch1][Ring1][C][C][C@H1][Branch1][C][O][C][C@H1][C][N][Branch1][C][C][C][C][N][Ring1][#Branch1][C] |
N[C@H](c1ccncn1)[C@H]1CCCSC1 | 1,935,314,120 | [N][C@H1][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][C@H1][C][C][C][S][C][Ring1][=Branch1] |
Cc1c(C(=O)NC/C=C\CNCC(=O)N2CCC2)nnn1C | 1,699,241,563 | [C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][/C][=C][\C][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][N][=N][N][Ring2][Ring1][Ring2][C] |
Cc1cccc2c1C[C@H]([S@@](C)=O)[C@@H]2N | 2,210,058,532 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][=Branch1][S@@][Branch1][C][C][=O][C@@H1][Ring1][Branch2][N] |
CCOC(=O)[C@]1(N)CC[C@H](OC[C@H]2C[C@H]2C)C1 | 2,022,578,408 | [C][C][O][C][=Branch1][C][=O][C@][Branch1][C][N][C][C][C@H1][Branch1][=Branch2][O][C][C@H1][C][C@H1][Ring1][Ring1][C][C][Ring1][N] |
O=C(CCc1ccccc1)N[C@@H]1[C@H]2CCCN[C@@H]21 | 1,967,051,064 | [O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][C@H1][C][C][C][N][C@@H1][Ring1][=Branch1][Ring1][#Branch1] |
CCCc1cc(C(=O)NC[C@H](C)NCc2cn(C(C)C)nc2C)no1 | 1,480,562,096 | [C][C][C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][C][C][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Ring1][Branch2][C][=N][O][Ring2][Ring1][=Branch1] |
C#CCO[C@H](C)C(=O)N1C[C@@H](Nc2ccc(C#N)nc2)[C@H](C)C1 | 1,091,002,538 | [C][#C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=C][N][C][=C][C][=C][Branch1][Ring1][C][#N][N][=C][Ring1][Branch2][C@H1][Branch1][C][C][C][Ring1][#C] |
N=c1[nH]ccc(=NC[C@@H]2[C@@H]3CCC(F)(F)[C@H]32)[nH]1 | 2,004,112,061 | [N][=C][NH1][C][=C][C][=Branch2][Ring1][Ring1][=N][C][C@@H1][C@@H1][C][C][C][Branch1][C][F][Branch1][C][F][C@H1][Ring1][#Branch1][Ring1][Branch2][NH1][Ring1][S] |
Cn1cnc(C[C@H](N)C[C@H]2C[C@@H]2C(C)(C)C)n1 | 2,022,483,639 | [C][N][C][=N][C][Branch2][Ring1][Ring2][C][C@H1][Branch1][C][N][C][C@H1][C][C@@H1][Ring1][Ring1][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][S] |
O=C(Nc1ccccc1[C@@H](O)C(F)(F)F)c1nccnc1Cl | 1,446,949,204 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][C][=N][C][=C][N][=C][Ring1][=Branch1][Cl] |
CC(C)N1C(=N)NC[C@@]12CC[C@@H](C)SC2 | 689,433,395 | [C][C][Branch1][C][C][N][C][=Branch1][C][=N][N][C][C@@][Ring1][=Branch1][C][C][C@@H1][Branch1][C][C][S][C][Ring1][#Branch1] |
CC(C)(C)N1CCN(c2nnc([C@@H]3CCOC3)n2Cc2ccccc2OC(F)F)CC1 | 1,541,194,398 | [C][C][Branch1][C][C][Branch1][C][C][N][C][C][N][Branch2][Ring1][S][C][=N][N][=C][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F][C][C][Ring2][Ring1][O] |
N[C@@H]1CCCC[C@H]1C[C@@H](O)C[C@H]1CCOC1 | 1,901,298,006 | [N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][C@@H1][Branch1][C][O][C][C@H1][C][C][O][C][Ring1][Branch1] |
C[C@H](C[C@@H](N)CC1C[C@H]2CCC[C@H](C1)C2)N(C)C(=O)OC(C)(C)C | 2,213,278,189 | [C][C@H1][Branch2][Ring1][=Branch1][C][C@@H1][Branch1][C][N][C][C][C][C@H1][C][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][C][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
O=C(CC1CCC1)NCc1ccc(CNC(=O)C[C@H]2CCCO2)cc1 | 1,416,392,942 | [O][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][N][C][C][=C][C][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring1][S] |