smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CC(C)Cn1nccc1C(=O)N(C)CCCNC(=O)[C@H](C)C1CCC1 | 1,743,535,864 | [C][C][Branch1][C][C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][C][C][Ring1][Ring2] |
CC(C)(C(=O)NCC1(NC(=O)[C@H]2CCC[C@@H](F)C2)CC1)C(F)F | 1,417,200,598 | [C][C][Branch1][C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][Branch1][P][N][C][=Branch1][C][=O][C@H1][C][C][C][C@@H1][Branch1][C][F][C][Ring1][#Branch1][C][C][Ring1][=N][C][Branch1][C][F][F] |
COCCCN1CC[C@@H](CNC(=O)Nc2cc(F)ccc2C)C1 | 96,141,875 | [C][O][C][C][C][N][C][C][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C] |
CC/C(C)=C\C(=O)NC[C@@H](C)NC(=O)c1ccc(F)c(F)c1F | 1,720,908,867 | [C][C][/C][Branch1][C][C][=C][\C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F] |
NC[C@H](c1cccnc1)[C@@H](O)[C@H]1C2C[C@@H]3C1[C@@H]3C2 | 2,071,113,260 | [N][C][C@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C@H1][C][C][C@@H1][C][Ring1][Branch1][C@@H1][Ring1][Ring1][C][Ring1][=Branch1] |
N[C@]1(C(=O)N(CCc2ccc(Cl)cc2)CC2CC2)CC1(F)F | 632,816,457 | [N][C@][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][Ring1][Branch1][C][F][F] |
CC(C)CC1(C(=O)N[C@H](C)CN(C)C(=O)[C@H](F)C(F)(F)F)CC1 | 1,443,848,473 | [C][C][Branch1][C][C][C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][Ring1] |
C1CC2(CC2)[C@]2(C1)NCC1(CCOCC1)O2 | 1,980,063,249 | [C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C@][Branch1][Ring2][C][Ring1][#Branch1][N][C][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][O][Ring1][O] |
NC1CCC([C@H](O)[C@@H]2[C@H]3CCC[C@H]32)CC1 | 1,931,018,303 | [N][C][C][C][C][Branch1][#C][C@H1][Branch1][C][O][C@@H1][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][=Branch1][C][C][Ring1][=C] |
COc1ccccc1C(C)(C)CNC(=O)N[C@H](C)Cc1cc(C)[nH]n1 | 676,048,205 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1] |
CC(C)CN(c1cc(=O)[nH]cn1)C(C)C | 165,402,991 | [C][C][Branch1][C][C][C][N][Branch1][N][C][=C][C][=Branch1][C][=O][NH1][C][=N][Ring1][#Branch1][C][Branch1][C][C][C] |
CC(C)CC(=O)N[C@H]1CN(C(=O)c2cc3ccccn3c2)CC1(C)C | 1,370,163,273 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][Ring1][S][Branch1][C][C][C] |
COC(=O)CCC1CCN(C(=O)N[C@@H]2CCC(=O)N(C3CC3)[C@H]2c2ccnn2C)CC1 | 521,930,767 | [C][O][C][=Branch1][C][=O][C][C][C][C][C][N][Branch2][Ring1][S][C][=Branch1][C][=O][N][C@@H1][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@H1][Ring1][#Branch2][C][=C][C][=N][N][Ring1][Branch1][C][C][C][Ring2][Ring1][=Branch2] |
Cn1ncc(N2CCCC[C@H]2CN)c1C(F)F | 1,999,182,554 | [C][N][N][=C][C][Branch1][O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][N][=C][Ring1][=N][C][Branch1][C][F][F] |
C[C@H](CCC(F)F)Nc1ncnc(O)c1I | 1,936,909,040 | [C][C@H1][Branch1][Branch2][C][C][C][Branch1][C][F][F][N][C][=N][C][=N][C][Branch1][C][O][=C][Ring1][#Branch1][I] |
COc1cc(C(=O)Nc2nc3c(s2)C[C@@H](NC(=O)c2ncnn2C)CC3)ccc1F | 1,827,598,163 | [C][O][C][=C][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=N][C][=N][N][Ring1][Branch1][C][C][C][Ring1][S][=C][C][=C][Ring2][Ring1][O][F] |
C[C@@H](CN[C@@H]1CCc2ccccc21)NC(=O)c1cc(C2CC2)on1 | 1,401,698,000 | [C][C@@H1][Branch1][S][C][N][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][N][=Ring1][Branch2] |
CCC/C=C\CCN1CCC([C@H](C)NC(=O)c2cnnc(O)c2)CC1 | 1,677,357,137 | [C][C][C][/C][=C][\C][C][N][C][C][C][Branch2][Ring1][Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][=N][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C] |
CC[C@@H](N)C(C)(C)CN(C)[C@@H]1CCOC[C@H]1F | 2,014,756,472 | [C][C][C@@H1][Branch1][C][N][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C@@H1][C][C][O][C][C@H1][Ring1][=Branch1][F] |
CCC[C@H](C)CC(=O)NC1(CNC(=O)Cc2ccon2)CCCC1 | 1,456,996,718 | [C][C][C][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][C][=C][O][N][=Ring1][Branch1][C][C][C][C][Ring1][#C] |
CC(C)Cn1ccnc1CNC(=O)C(=O)N1CCN([C@H](CO)c2ccc(Cl)cc2)CC1 | 673,130,043 | [C][C][Branch1][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][S] |
C#CCOCCC(=O)N[C@@H]1CN(CC(F)(F)C(F)F)C[C@H]1C | 1,206,958,088 | [C][#C][C][O][C][C][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][=C][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F][C][C@H1][Ring1][N][C] |
CCc1nn(-c2cccnc2C)cc1CN | 2,070,682,958 | [C][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][=C][Ring1][N][C][N] |
COc1cc(C)ncc1[C@H](NN)c1cc(Br)cs1 | 1,927,229,998 | [C][O][C][=C][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][C@H1][Branch1][Ring1][N][N][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1] |
OCC[C@H]1CCC[C@@H]1NC1CC2(COC2)C1 | 1,985,573,590 | [O][C][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][N][C][C][C][Branch1][=Branch1][C][O][C][Ring1][Ring2][C][Ring1][#Branch1] |
CN(CCCF)C[C@@H](O)CN(C)C(=O)[C@H]1CCNC(=O)C1 | 1,423,520,479 | [C][N][Branch1][Branch1][C][C][C][F][C][C@@H1][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1] |
CC=CC=CC(=O)N1CC[C@@H]2NC(=O)CC[C@H]2C1 | 1,911,927,275 | [C][C][=C][C][=C][C][=Branch1][C][=O][N][C][C][C@@H1][N][C][=Branch1][C][=O][C][C][C@H1][Ring1][#Branch1][C][Ring1][O] |
CC[C@H](C)N(C[C@H](O)C[C@@H]1[C@H]2CCCCC[C@H]21)C(=O)OC(C)(C)C | 2,002,188,626 | [C][C][C@H1][Branch1][C][C][N][Branch2][Ring1][Ring1][C][C@H1][Branch1][C][O][C][C@@H1][C@H1][C][C][C][C][C][C@H1][Ring1][#Branch1][Ring1][Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C=C(C)CNC[C@H]1CN(C(=O)c2ocnc2C2CC2)CCCO1 | 1,201,394,876 | [C][=C][Branch1][C][C][C][N][C][C@H1][C][N][Branch1][P][C][=Branch1][C][=O][C][O][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][C][C][O][Ring1][P] |
O=C(c1cc(-c2cccc(F)c2)no1)N1CC2CC1(c1ncc[nH]1)C2 | 912,960,745 | [O][=C][Branch2][Ring1][Branch1][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][O][Ring1][N][N][C][C][C][C][Ring1][Branch1][Branch1][Branch2][C][=N][C][=C][NH1][Ring1][Branch1][C][Ring1][=Branch2] |
Cc1cccc(C(=O)N2C[C@H](N=c3cc[nH]cc3C#N)C[C@H]2C)n1 | 1,069,029,273 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C@H1][Branch1][N][N][=C][C][=C][NH1][C][=C][Ring1][=Branch1][C][#N][C][C@H1][Ring1][=C][C][=N][Ring2][Ring1][#Branch1] |
C[C@@H]1CN(c2nnc(C3CC3)n2C[C@H]2OCCC2(C)C)CC(C)(C)O1 | 1,390,931,812 | [C][C@@H1][C][N][Branch2][Ring1][O][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][C@H1][O][C][C][C][Ring1][Branch1][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][Branch2] |
C[C@H](NC(=O)c1ccoc1)C(=O)N1CCO[C@H](CC(N)=O)C1 | 629,400,730 | [C][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][Ring1][#Branch2] |
F[C@@H]1COC[C@@H]1Nc1nc2ccccc2o1 | 585,297,960 | [F][C@@H1][C][O][C][C@@H1][Ring1][Branch1][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] |
COCCC[C@@H](N)C(=O)Cc1cc(Cl)ccc1Br | 310,818,111 | [C][O][C][C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Br] |
COC(=O)C[C@H](C)N[C@@H]1C[C@@H]2OCCC[C@H]21 | 309,975,122 | [C][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][N][C@@H1][C][C@@H1][O][C][C][C][C@H1][Ring1][=Branch1][Ring1][Branch2] |
CCC1CN(CC2(C(N)=S)CCC2)C1 | 1,954,922,743 | [C][C][C][C][N][Branch1][#C][C][C][Branch1][=Branch1][C][Branch1][C][N][=S][C][C][C][Ring1][#Branch1][C][Ring1][N] |
N#Cc1cnc(NCC2(NC(=O)CCc3cnn[nH]3)CCCC2)cn1 | 1,103,462,364 | [N][#C][C][=C][N][=C][Branch2][Ring1][#Branch2][N][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][=C][N][=N][NH1][Ring1][Branch1][C][C][C][C][Ring1][#C][C][=N][Ring2][Ring1][#Branch1] |
C#CCN1C[C@@H](NC(=O)c2cn([C@@H](C)COC)nc2C)[C@H](C)C1 | 1,079,696,866 | [C][#C][C][N][C][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][N][Branch1][Branch2][C@@H1][Branch1][C][C][C][O][C][N][=C][Ring1][#Branch2][C][C@H1][Branch1][C][C][C][Ring2][Ring1][Ring2] |
C=CCCOCC(=O)N1CC[C@H](NC(=O)c2cc[nH]c2)[C@@H](C)C1 | 1,074,008,910 | [C][=C][C][C][O][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=Ring1][Branch1][C@@H1][Branch1][C][C][C][Ring1][#C] |
C[C@]1(O)CN([C@H]2CCCN(S(C)(=O)=O)C2)CC[C@@]1(C)O | 2,357,396,564 | [C][C@][Branch1][C][O][C][N][Branch2][Ring1][Ring1][C@H1][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][C][C][C@@][Ring1][P][Branch1][C][C][O] |
CNC(=O)C[C@@H]1SC(=Nc2ccc(OC)nc2)N(CCc2cccc(OC)c2OC)C1=O | 726,889,922 | [C][N][C][=Branch1][C][=O][C][C@@H1][S][C][=Branch1][=C][=N][C][=C][C][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2][N][Branch1][P][C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][Ring2][Ring1][#Branch2][=O] |
Cc1ccnnc1[C@@H](OCC(=O)O)c1ccc(Br)cc1 | 2,291,415,827 | [C][C][=C][C][=N][N][=C][Ring1][=Branch1][C@@H1][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] |
O=C(NC1CCN(S(=O)(=O)C(F)(F)F)CC1)N1CCC[C@@H]1CN1CCCCC1 | 756,149,025 | [O][=C][Branch2][Ring1][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][N][C][C][C][C@@H1][Ring1][Branch1][C][N][C][C][C][C][C][Ring1][=Branch1] |
NC(=O)C[C@H]1CCCN1Cc1ccc(Cl)cc1Br | 1,972,028,604 | [N][C][=Branch1][C][=O][C][C@H1][C][C][C][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Br] |
CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cnc([C@@H]2CCCO2)s1 | 760,331,856 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][S][C][=Ring1][N][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2] |
Nc1cc2ccccc2c(=NC[C@@H]2CCO2)[nH]1 | 2,217,009,125 | [N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][=Branch2][=N][C][C@@H1][C][C][O][Ring1][Ring2][NH1][Ring1][S] |
C[C@@H](CN1CCCC1=O)NC(=O)N(Cc1ccccc1F)CC1CC1 | 660,698,081 | [C][C@@H1][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][N][C][=Branch1][C][=O][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][C][C][Ring1][Ring1] |
CCN(CCCn1c(CC(C)(C)C)nnc1N1CC(=O)N(C)C[C@@H]1C)S(C)(=O)=O | 1,765,216,803 | [C][C][N][Branch2][Ring2][Branch1][C][C][C][N][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][=N][N][=C][Ring1][#Branch2][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Ring1][Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O] |
CCO/C=C\C(=O)OCc1cscn1 | 840,591,576 | [C][C][O][/C][=C][\C][=Branch1][C][=O][O][C][C][=C][S][C][=N][Ring1][Branch1] |
O=C(c1cc2[nH]ccc2s1)N1CCC([C@@H]2CCCCN2C(=O)C2CCCCC2)CC1 | 1,826,283,118 | [O][=C][Branch1][=N][C][=C][C][NH1][C][=C][C][=Ring1][Branch1][S][Ring1][Branch2][N][C][C][C][Branch2][Ring1][Branch1][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] |
C[C@@H](NC(=O)Cc1ccc[nH]1)C1CCN(C(=O)[C@H](C)C(C)(C)C)CC1 | 1,374,342,953 | [C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=C] |
Cn1nccc1CC(=O)c1ccsn1 | 1,930,805,378 | [C][N][N][=C][C][=C][Ring1][Branch1][C][C][=Branch1][C][=O][C][C][=C][S][N][=Ring1][Branch1] |
CNC1([C@H](O)c2ccc(F)c(F)c2C)COC1 | 2,007,100,570 | [C][N][C][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][O][C][Ring1][#C] |
C=CCOCCNC1CC2(C1)CC(NC(=O)CNC(=O)C1CC1)C2 | 1,120,707,977 | [C][=C][C][O][C][C][N][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][C][Branch1][P][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][#C] |
Cc1nnc(CO[C@@H](C)CNCC(C)C)o1 | 2,244,906,114 | [C][C][=N][N][=C][Branch1][#C][C][O][C@@H1][Branch1][C][C][C][N][C][C][Branch1][C][C][C][O][Ring1][#C] |
Cc1nc(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@@H](C)C4(O)CCC4)C3)C2)sc1C | 1,838,402,777 | [C][C][N][=C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][C][O][C@][Branch2][Ring1][=N][C][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][Branch1][C][O][C][C][C][Ring1][Branch1][C][Ring1][S][C][Ring2][Ring1][Branch1][S][C][=Ring2][Ring1][N][C] |
CC(C)[C@]1([C@H](O)CC2[C@@H]3COC[C@@H]23)CCNC1 | 2,015,098,083 | [C][C][Branch1][C][C][C@][Branch1][S][C@H1][Branch1][C][O][C][C][C@@H1][C][O][C][C@@H1][Ring1][=Branch1][Ring1][Branch1][C][C][N][C][Ring1][=C] |
C[C@@H](N)CCCC(=O)N(C)C(C)(C)CC(=O)O | 1,926,907,283 | [C][C@@H1][Branch1][C][N][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O] |
C[C@@H](NCc1ccccc1CN(C)C1CCCCC1)c1cc(Br)ncc1F | 762,741,010 | [C][C@@H1][Branch2][Ring1][Branch2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][Branch1][C][Br][=N][C][=C][Ring1][#Branch1][F] |
CC1=C(C(=O)N2C[C@@H](O)C3(CC3)C2)CCC1 | 334,211,170 | [C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][Branch2][C][C][C][Ring1][#C] |
Cn1cc(CCC(=O)Nc2nc3c(s2)C[C@H](NC(=O)c2n[nH]c4ccc(C#N)cc24)CC3)cn1 | 1,815,435,568 | [C][N][C][=C][Branch2][Ring2][P][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][O][Ring1][Branch2][C][C][Ring2][Ring1][Branch1][C][=N][Ring2][Ring1][P] |
CC(F)(F)c1ccc([C@H](N)c2ccccc2Br)cc1 | 2,117,064,320 | [C][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch1][=C][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][=C][Ring1][#C] |
CO[C@@]1(CN2CC(C)(C)C2(C)C)CCNC1 | 690,228,682 | [C][O][C@@][Branch2][Ring1][C][C][N][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch1][Branch1][C][C][C][C][C][N][C][Ring1][=C] |
CCOC(=O)C[C@@H](C)CNC(=O)Nc1cc(C)c(C#N)cn1 | 1,365,072,119 | [C][C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][=Branch2] |
C[C@H]1NCC[C@H]1C(=O)NN | 86,272,078 | [C][C@H1][N][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][N] |
COc1ccnc(N[C@@H]2CCC[C@@H]3CNC[C@H]32)c1 | 2,041,231,559 | [C][O][C][=C][C][=N][C][Branch1][#C][N][C@@H1][C][C][C][C@@H1][C][N][C][C@H1][Ring1][Branch1][Ring1][=Branch2][=C][Ring1][S] |
C[C@@H]1CCCCN1C[C@H]1CCCN(c2nnc([C@H]3CCOC3)n2CCOCC(F)F)C1 | 1,752,125,537 | [C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][C@H1][C][C][C][N][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][N][Ring1][#Branch2][C][C][O][C][C][Branch1][C][F][F][C][Ring2][Ring1][#Branch1] |
CC(C)[C@H](N)[C@@](C)(O)c1cccc2c1OCC2 | 1,941,066,221 | [C][C][Branch1][C][C][C@H1][Branch1][C][N][C@@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][Branch1] |
C[C@@H](CCCCNC(=O)[C@@]1(C)CCCOC1)NC(=O)CC1(C)CC1 | 1,281,571,438 | [C][C@@H1][Branch2][Ring1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][C][O][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][Ring1][Ring2] |
CC[C@@H](C)[C@@](C)(NCCn1cccn1)C(=O)O | 2,305,641,020 | [C][C][C@@H1][Branch1][C][C][C@@][Branch1][C][C][Branch1][O][N][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=Branch1][C][=O][O] |
N[C@H]1C[C@@H](CCN[C@@H]2C[C@H]3[C@H]4CC[C@@H](O4)[C@@H]23)C1 | 1,909,092,323 | [N][C@H1][C][C@@H1][Branch2][Ring1][Branch1][C][C][N][C@@H1][C][C@H1][C@H1][C][C][C@@H1][Branch1][Ring2][O][Ring1][Branch1][C@@H1][Ring1][=Branch2][Ring1][#Branch1][C][Ring1][S] |
C[C@@H](CNC(=O)OC(C)(C)C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccccc1 | 757,624,235 | [C][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCC[C@@H](C)CC(=O)N[C@H]1CCN(C(=O)c2cncc3[nH]ccc23)C1 | 1,385,611,160 | [C][C][C][C@@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][N][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][Ring1][S] |
O=C(C[C@]12CO[C@](CF)(C1)C2)[C@@H](O)CC1CC1 | 2,023,889,159 | [O][=C][Branch2][Ring1][C][C][C@][C][O][C@][Branch1][Ring1][C][F][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][Branch2][C@@H1][Branch1][C][O][C][C][C][C][Ring1][Ring1] |
CC(C)(C)COC(=O)OC[C@@H]1COCC[C@H]1N | 2,024,895,318 | [C][C][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][O][C][C@@H1][C][O][C][C][C@H1][Ring1][=Branch1][N] |
CC(C)=CCN[C@H](CCN(C)C(=O)c1c(C)nn(C)c1F)C(C)C | 1,329,764,879 | [C][C][Branch1][C][C][=C][C][N][C@H1][Branch2][Ring1][=Branch2][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][F][C][Branch1][C][C][C] |
COc1ccc(NC(=O)C(=O)NCCCc2c[nH]c3ccc(F)cc23)cc1OCC(N)=O | 506,785,292 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2][O][C][C][Branch1][C][N][=O] |
CN(CC(=O)Nc1ccccc1Cl)C(=O)c1ccc(COc2ccc(Cl)cc2)cc1 | 15,388,676 | [C][N][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][#C] |
CCN(CC)CC(=O)NC[C@@H](NC(=O)C(N)=O)C1CCCC1 | 1,536,706,326 | [C][C][N][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][N][=O][C][C][C][C][C][Ring1][Branch1] |
Cc1nccn1C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 | 1,858,185,270 | [C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][N][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][C][Ring1][#C] |
COc1nccnc1[C@]1(C)CC[C@@H](N)C1 | 166,891,881 | [C][O][C][=N][C][=C][N][=C][Ring1][=Branch1][C@][Branch1][C][C][C][C][C@@H1][Branch1][C][N][C][Ring1][#Branch1] |
CC(C)OC[C@@H]1CN(c2nnc(Cc3ccncc3)n2CCN2CCOC[C@H]2C)CCO1 | 1,706,692,399 | [C][C][Branch1][C][C][O][C][C@@H1][C][N][Branch2][Ring1][=C][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring1][N][C][C][N][C][C][O][C][C@H1][Ring1][=Branch1][C][C][C][O][Ring2][Ring1][O] |
Cc1ccc([C@H](Cc2ccns2)NN)c(C)n1 | 710,667,599 | [C][C][=C][C][=C][Branch1][=C][C@H1][Branch1][=Branch2][C][C][=C][C][=N][S][Ring1][Branch1][N][N][C][Branch1][C][C][=N][Ring1][S] |
COc1cccc(NC(=O)CSc2ccccc2C(=O)N(C)C2CCCCCC2)c1 | 669,757,531 | [C][O][C][=C][C][=C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][N] |
CC(C)n1nccc1[C@@H](N)[C@H]1CNC(C)(C)C1 | 2,017,952,096 | [C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][C@@H1][Branch1][C][N][C@H1][C][N][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1] |
CC1(C)CN[C@H]1CNC(=O)C12CCC(CC1)C2 | 1,944,088,375 | [C][C][Branch1][C][C][C][N][C@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Ring1][#Branch1] |
c1ccc(C2(OCC34CC(CO3)C4)CNC2)cc1 | 2,057,616,407 | [C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][#C][O][C][C][C][C][Branch1][Branch1][C][O][Ring1][Branch1][C][Ring1][=Branch1][C][N][C][Ring1][N][C][=C][Ring2][Ring1][C] |
Cc1cn([C@H]2CCCCNC2=O)c(S)n1 | 391,624,993 | [C][C][=C][N][Branch1][O][C@H1][C][C][C][C][N][C][Ring1][#Branch1][=O][C][Branch1][C][S][=N][Ring1][=C] |
CCCCCCNCCOCCOCCOC | 125,571,334 | [C][C][C][C][C][C][N][C][C][O][C][C][O][C][C][O][C] |
CCCN(C(=O)CCOC)[C@H]1CCN(C(=O)C[C@@H](C)C(C)C)C1 | 1,455,999,450 | [C][C][C][N][Branch1][=Branch2][C][=Branch1][C][=O][C][C][O][C][C@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C][Branch1][C][C][C][C][Ring1][=N] |
CC(C)c1oc([C@@H]2CCCN2C(=O)Nc2ccc3c(c2)CCCN3C)nc1-c1ccccc1 | 748,944,453 | [C][C][Branch1][C][C][C][O][C][Branch2][Ring1][=C][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][C][=N][C][=Ring2][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] |
O=C(O)[C@@H](O)c1c(C(F)(F)F)ccc(OC(F)(F)F)c1I | 2,055,155,295 | [O][=C][Branch1][C][O][C@@H1][Branch1][C][O][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#C][I] |
CN(C)[C@H](CNC(=O)N1CCCC[C@@H]1COC(=O)N1CCCC1)c1c(F)cccc1F | 1,679,030,375 | [C][N][Branch1][C][C][C@H1][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] |
CCC[C@@H](CC)C(=O)N(C)[C@@H](CNC(=O)c1cnn(C)c1C)C1CC1 | 1,404,950,146 | [C][C][C][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][C][C][Ring1][Ring1] |
CC[C@@H](CNC(=O)[C@H](C)NC(N)=O)NCc1ccnc(OC)n1 | 1,443,904,844 | [C][C][C@@H1][Branch1][P][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][Branch1][C][N][=O][N][C][C][=C][C][=N][C][Branch1][Ring1][O][C][=N][Ring1][Branch2] |
CN(C)[C@]1(CNC(=O)/C(C#N)=C\c2cnn(C)c2)CCSC1 | 490,973,336 | [C][N][Branch1][C][C][C@][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][\C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][S][C][Ring2][Ring1][Ring1] |
Cc1nnc(CC(=O)N[C@H](CO)CNC(=O)CCC(F)F)o1 | 1,395,762,145 | [C][C][=N][N][=C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][F][F][O][Ring2][Ring1][Branch1] |
CCc1nnc(CN[C@@H]2C[C@H](C)O[C@H]2C)o1 | 700,404,297 | [C][C][C][=N][N][=C][Branch1][=C][C][N][C@@H1][C][C@H1][Branch1][C][C][O][C@H1][Ring1][=Branch1][C][O][Ring1][=C] |
CCN(CCNC(=O)C(C)(C)C1CCC1)C(=O)c1csc(C)n1 | 1,528,973,126 | [C][C][N][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1] |