CID
int64 8
172M
| SMILES
large_stringlengths 1
3.78k
| SELFIES
stringlengths 3
9.88k
|
|---|---|---|
155,217,975 | COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)[C@@H]1C)C2 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][Ring1][=Branch2][=C][Ring1][=N][C][=C][Ring2][Ring1][Ring1][C][C][C][C][C][Branch1][N][C][C][Branch1][Ring2][C][Ring1][=Branch1][C@@H1][Ring1][=Branch2][C][C][Ring1][O] |
11,373,526 | O=C1CSC2CCCCC2(C(=O)NC2CCCCC2)N1Cc1ccc(Cl)cc1 | [O][=C][C][S][C][C][C][C][C][C][Ring1][=Branch1][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][N][Ring2][Ring1][Ring1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
167,435,558 | CC(C)(C)OC(=O)N1CCN(C(=O)CC[C@@H](CO)NC(=O)[C@H](CC2CCCCC2)NC(=O)OCc2cccc(Cl)c2)CC1c1ccccc1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][#C][C][=Branch1][C][=O][C][C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring2][Ring2][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1] |
169,747,255 | O=C(c1cccc(-c2nc3ccccc3[nH]2)n1)N1CCC2(CCN(C(=O)c3nccc(Nc4ccccc4)n3)C2)C1 | [O][=C][Branch2][Ring1][Branch2][C][=C][C][=C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=N][Ring1][#C][N][C][C][C][Branch2][Ring2][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=N][C][=C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N][C][Ring2][Ring1][Ring2][C][Ring2][Ring1][Branch2] |
100,154,975 | COc1cccc(N(CCCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 | [C][O][C][=C][C][=C][C][Branch2][Branch1][Ring2][N][Branch2][Ring2][Branch2][C][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring2][C] |
21,436,112 | O=C(c1ccccc1)C1CN(CCc2ccccc2)CCC1(O)c1ccccc1 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
65,889,714 | CCc1nn(C)c(CC(O)c2ccc(OC)c(Cl)c2)c1Br | [C][C][C][=N][N][Branch1][C][C][C][Branch2][Ring1][Branch1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][=Branch2][=C][Ring2][Ring1][C][Br] |
143,521,149 | CCCCCc1ccc(-c2ccc(Cc3nc(-c4ccc(Cl)cc4Cl)cn3-c3ccc(NCCNS)cc3)cc2)cc1 | [C][C][C][C][C][C][=C][C][=C][Branch2][Branch1][C][C][=C][C][=C][Branch2][Ring2][=Branch1][C][C][=N][C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][N][Ring1][=N][C][=C][C][=C][Branch1][=Branch1][N][C][C][N][S][C][=C][Ring1][O][C][=C][Ring2][Ring1][#C][C][=C][Ring2][Ring2][Branch1] |
96,403,921 | COc1ccc2[nH]c(C(=O)N3CC[C@@]4(CC(=O)NC4=O)C3)cc2c1 | [C][O][C][=C][C][=C][NH1][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C@@][Branch1][O][C][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][Ring1][O][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] |
141,736,245 | CC1(C)C=Cc2cc(NC(=O)/C=C/c3cccs3)ccc2O1 | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][S][Ring1][Branch1][=C][C][=C][Ring1][S][O][Ring2][Ring1][Branch1] |
16,762,840 | CC(=O)NCc1cc2c(cc1Cl)OCO2 | [C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][O][C][O][Ring1][Branch2] |
68,738,608 | NCCN1CCN(CCN)C(c2ccccc2)C1 | [N][C][C][N][C][C][N][Branch1][Ring2][C][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C] |
86,581,425 | CCCCN1Cn2c(nc(C)c2-c2ccc(Oc3cc(C(F)(F)F)ccn3)c(F)c2)C1=O | [C][C][C][C][N][C][N][C][=Branch2][Ring2][O][=N][C][Branch1][C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=N][Ring1][#Branch2][C][Branch1][C][F][=C][Ring2][Ring1][C][C][Ring2][Ring1][O][=O] |
104,749,378 | CCCc1ccc(OCC(NCC)C2CCCCC2)cc1 | [C][C][C][C][=C][C][=C][Branch1][P][O][C][C][Branch1][Ring2][N][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] |
112,108,987 | CCCCCCOc1cc(C)ccc1CNC(=NC)NC | [C][C][C][C][C][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][Ring1][=N][C][N][C] |
16,091,666 | CON(CCCCCCCCC#CCCCCc1cccnc1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | [C][O][N][Branch2][Ring1][#Branch1][C][C][C][C][C][C][C][C][C][#C][C][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O] |
81,058,192 | CC(C)OCCN(C)CC(=O)C(C)C | [C][C][Branch1][C][C][O][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][C][C][C] |
11,674,318 | CN(C)Cc1sc2ncnc(N)c2c1-c1ccc([N+](=O)[O-])cc1 | [C][N][Branch1][C][C][C][C][S][C][=N][C][=N][C][Branch1][C][N][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2] |
86,817,123 | Cc1ccc2nc(CNC(=O)c3cnc(C(F)(F)F)nc3)[nH]c2c1 | [C][C][=C][C][=C][N][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][NH1][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] |
10,643,789 | Cc1cccc([Se]CC(O)COc2cccc3ccccc23)c1C | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][Se][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1][C] |
134,050,746 | O=C(NNC(=O)C1CC1)c1cc(-c2cccs2)on1 | [O][=C][Branch1][N][N][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][N][=Ring1][#Branch2] |
168,222,484 | COC(=O)c1cc(OC[C@H]2CCN2C(=O)OC(C)(C)C)ccc1C | [C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][=Branch1][O][C][C@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][Ring1][C] |
103,877,954 | Cc1ccsc1CNc1c(Br)cncc1[N+](=O)[O-] | [C][C][C][=C][S][C][=Ring1][Branch1][C][N][C][=C][Branch1][C][Br][C][=N][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1] |
49,837,052 | COC(=O)[C@H](C)N[P@@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1C | [C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][P@@][=Branch1][C][=O][Branch2][Ring1][O][O][C][C@@H1][C][=C][C@H1][Branch1][S][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][O][Ring1][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C] |
52,930,716 | CCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)O[C@@H]1C(CO)O[C@H](O[C@H]2OC(COC(=O)[C@@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)[C@@H](O)C(OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)[C@H]2OC(=O)CCCCCCCCCCCCCCCCC)[C@@H](OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)C1O | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@@H1][C][Branch1][Ring1][C][O][O][C@H1][Branch2][=Branch2][Branch2][O][C@H1][O][C][Branch2][Ring2][#Branch2][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][Branch2][Ring2][=Branch1][O][C][=Branch1][C][=O][/C][Branch1][C][C][=C][/C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Ring2][=Branch1][Ring1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch2][Ring2][=Branch1][O][C][=Branch1][C][=O][/C][Branch1][C][C][=C][/C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring2][=Branch2][=N][O] |
45,051,494 | O=[N+]([O-])c1ccc(C=Nc2ccc3c(c2)ncn3-c2ccc(Cl)cc2)o1 | [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][=N][C][=N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring2][Ring1][#Branch1] |
136,877,480 | Nc1cc(=O)[nH]c(Sc2ccc(CNC3CC3)c(Cl)c2)n1 | [N][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][=Branch1][S][C][=C][C][=C][Branch1][Branch2][C][N][C][C][C][Ring1][Ring1][C][Branch1][C][Cl][=C][Ring1][N][=N][Ring2][Ring1][Ring2] |
157,343,195 | CCC(C)C(N)(P(=O)(CO)OC)P(=O)(OC)OC | [C][C][C][Branch1][C][C][C][Branch1][C][N][Branch1][O][P][=Branch1][C][=O][Branch1][Ring1][C][O][O][C][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C] |
169,905,982 | COC(=O)C1(c2ccn(C3=C=Cc4cc(-c5ccc(C)cc5)nn4C(N4CCOCC4)=C3)n2)CC1 | [C][O][C][=Branch1][C][=O][C][Branch2][Branch1][C][C][C][=C][N][Branch2][Ring2][#Branch1][C][=C][=C][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][N][Ring1][N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1][N][=Ring2][Ring1][N][C][C][Ring2][Ring1][#C] |
116,307,627 | CCCc1[nH]nc(C(=O)NC2CCCSC2)c1N | [C][C][C][C][NH1][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][S][C][Ring1][=Branch1][C][=Ring1][=C][N] |
16,488,403 | N#C/C(=C\c1c[nH]c2ccccc12)C(=O)NCc1cccnc1 | [N][#C][/C][=Branch1][#C][=C][\C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
63,726,292 | Nc1cnc(NCC2CCOCC2)nc1 | [N][C][=C][N][=C][Branch1][O][N][C][C][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][=C] |
45,587,310 | O=C(Nc1ccc(Cl)cc1)C(=O)N1CCOCC1 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] |
107,319,142 | NC(=O)NCc1ccc(C(=O)NCCCCCO)cc1 | [N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C][O][C][=C][Ring1][#C] |
58,211,220 | CC1CCN(C(=O)c2cccc(/C=C/c3ccc(F)cc3)n2)CC1 | [C][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][/C][=C][/C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][#C][C][C][Ring2][Ring1][#Branch1] |
153,918,489 | COc1cc(C(=O)OCOCOCCOCCOCCOCCOCCOC=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F | [C][O][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][O][C][O][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][=O][=C][C][=C][Ring2][Ring1][=C][N][C][=Branch1][C][=O][C@@H1][N][C@@H1][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C@][Branch1][Ring1][C][#N][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][C@H1][Ring2][Ring1][Ring2][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F] |
88,009,548 | C=CC([NH2+]C(C)(C)CCCCCCCCCCC)c1ccccc1.[Cl-] | [C][=C][C][Branch2][Ring1][Ring2][NH2+1][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1].[Cl-1] |
130,677,664 | Cc1nnnn1Cc1cnc(Cl)s1 | [C][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][N][=C][Branch1][C][Cl][S][Ring1][=Branch1] |
103,630,077 | CCc1ccc(CNC(=O)CCCN)s1 | [C][C][C][=C][C][=C][Branch1][O][C][N][C][=Branch1][C][=O][C][C][C][N][S][Ring1][=N] |
83,001,672 | CCNc1cc(OC)c(OC)cc1N | [C][C][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][N] |
166,134,134 | c1ccc(-c2ccccc2-c2cccc3c4ccccc4c4ccccc4c23)nc1 | [C][=C][C][=C][Branch2][Ring2][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][C][Ring1][=C][N][=C][Ring2][Ring1][=C] |
134,186,684 | COC[C@H](C)n1cnc(C=O)c1 | [C][O][C][C@H1][Branch1][C][C][N][C][=N][C][Branch1][Ring1][C][=O][=C][Ring1][#Branch1] |
56,917,650 | COCCNc1nc2c(c(NC3CCNC3=O)n1)CCNCC2 | [C][O][C][C][N][C][=N][C][=C][Branch1][S][C][Branch1][#Branch2][N][C][C][C][N][C][Ring1][Branch1][=O][=N][Ring1][=N][C][C][N][C][C][Ring1][S] |
145,439,206 | Cc1ccc(C(=O)/C=C(/c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1Br | [C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][/C][=C][Branch2][Ring1][C][/C][=C][C][Branch1][C][Cl][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][#Branch1][Br] |
88,323,221 | CCC[C@@H](CCCC(=O)O)C(=O)[N@+]1(O)C[C@@H](C)OC2=C1C(NC(=O)OC(C)(C)C)=CC(C)(C)[C@H]2CCOC | [C][C][C][C@@H1][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N@+1][Branch1][C][O][C][C@@H1][Branch1][C][C][O][C][=C][Ring1][Branch2][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][S][C][C][O][C] |
153,121,437 | CCN(C(=O)CC/C(C)=N\OCCCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl | [C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][/C][Branch1][C][C][=N][\O][C][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][N][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][O][Cl] |
126,373,812 | O=C1/C(=C/c2cc(I)c(O)c(I)c2)Cc2ccccc21 | [O][=C][/C][=Branch2][Ring1][Ring1][=C][/C][=C][C][Branch1][C][I][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] |
117,082,348 | CC(=O)Nc1ccc(Nc2cc(C)nc(-c3c(C)noc3C)n2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=C][C][Branch1][C][C][=N][C][Branch1][N][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=N][Ring1][=C][C][=C][Ring2][Ring1][Branch1] |
20,002,411 | NC(=O)CC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O | [N][C][=Branch1][C][=O][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O] |
89,605,246 | O=C(c1ncc(NC23CC4CC(F)(CC(F)(C4)C2)C3)c2c1CCCC2)N1CC(O)C1 | [O][=C][Branch2][Ring2][=C][C][=N][C][=C][Branch2][Ring1][N][N][C][C][C][C][C][Branch1][C][F][Branch1][=C][C][C][Branch1][C][F][Branch1][Ring2][C][Ring1][Branch2][C][Ring1][O][C][Ring1][N][C][=C][Ring2][Ring1][Ring1][C][C][C][C][Ring1][=Branch1][N][C][C][Branch1][C][O][C][Ring1][Branch1] |
30,630,573 | COc1cc(CN[C@H](C)c2ccc(C)o2)cc2c1OCCO2 | [C][O][C][=C][C][Branch1][P][C][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=C][C][=C][Ring1][S][O][C][C][O][Ring1][=Branch1] |
130,320,751 | C=Cc1sc2cccc(C)c2c1/C=C\C | [C][=C][C][S][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][/C][=C][\C] |
25,073,526 | CC1=C(C(=O)NCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)Cc2ccccc21 | [C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][Ring1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][S] |
16,435,638 | Cc1nnc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)OCCO4)C2c2ccc(OCc3ccccc3)cc2)s1 | [C][C][=N][N][=C][Branch2][Branch1][#Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][/C][=Branch2][Ring1][Branch1][=C][Branch1][C][\O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][S][Ring2][Ring2][=Branch1] |
95,213,029 | CCNC(=O)[C@@H]1CCN(C(=O)c2csc3nc(-c4cccc(OC)c4)cn23)C1 | [C][C][N][C][=Branch1][C][=O][C@@H1][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=C][S][C][=N][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][N][Ring1][S][Ring1][=N][C][Ring2][Ring1][#Branch1] |
10,139,474 | COc1ccc(Cn2c(=O)cc(-c3nccn3C)c3cnc(N4CCC[C@H]4CO)nc32)cc1C | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][N][=C][Branch1][#Branch2][N][C][C][C][C@H1][Ring1][Branch1][C][O][N][=C][Ring1][=N][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][#C][C] |
61,773,332 | CCc1ccc(C(O)C(C)Oc2ccc(F)cc2F)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][Ring1] |
116,441,369 | NC(CC(=O)N1CCOCC1CO)C1CC1 | [N][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][O][C][C][C][Ring1][Ring1] |
56,351,402 | CC(=O)C1CC(C(=O)Nc2cccc(NC(=O)C3CC3)c2)=NN1c1ccccc1 | [C][C][=Branch1][C][=O][C][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring1][N][=N][N][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1] |
38,885,302 | O=C(NC1CCN(Cc2ccccc2)CC1)N[C@@H]1CCC[C@@H](OCC(F)(F)F)C1 | [O][=C][Branch2][Ring1][Branch1][N][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][N][C@@H1][C][C][C][C@@H1][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][N] |
162,648,387 | C#CCNC1CCc2c(OCCCCCCN3CCN(c4cccc5c4ccn5Cc4cccc(Cl)c4)CC3)cccc21 | [C][#C][C][N][C][C][C][C][=C][Branch2][Ring2][=N][O][C][C][C][C][C][C][N][C][C][N][Branch2][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch1][C][=C][C][=C][Ring2][Ring2][Ring2][Ring2][Ring2][#Branch1] |
10,012,630 | CC(C)[C@]12NC(=O)O[C@H]1COC2=O | [C][C][Branch1][C][C][C@][N][C][=Branch1][C][=O][O][C@H1][Ring1][=Branch1][C][O][C][Ring1][=Branch2][=O] |
102,199,960 | NC(=O)c1nc(-c2cccs2)sc1N | [N][C][=Branch1][C][=O][C][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][S][C][=Ring1][#Branch2][N] |
3,958,487 | CCCCCCCC(=O)N(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(C)(C)C | [C][C][C][C][C][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] |
98,088,097 | COc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3Cl)[C@@H](C(=O)NC(C)(C)C)c3ccc(C)o3)n2)cc1OC | [C][O][C][=C][C][=C][Branch2][Branch1][Branch2][C][N][=N][N][Branch2][Ring2][=N][C][C][=Branch1][C][=O][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C@@H1][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][N][=Ring2][Ring1][#C][C][=C][Ring2][Ring2][Branch1][O][C] |
168,130,216 | N#Cc1ccc(-n2c3ccccc3c3cccc(-c4ccc5c(c4)c4ccccc4n5-c4cccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)c4)c32)cc1 | [N][#C][C][=C][C][=C][Branch2][#Branch1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Branch1][#C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C][=C][C][=C][C][Branch2][Ring1][=C][Si][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2][=C][Ring2][Ring2][N][Ring2][Branch1][Ring1][C][=C][Ring2][Branch1][=Branch2] |
92,185,316 | COc1ccc(S(=O)(=O)N[C@H](CC(=O)N(C)Cc2ccccc2)c2ccco2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][N] |
26,849,836 | O=C(COc1ccccc1Cc1ccccc1)NNC(=O)c1n[nH]c2ccccc12 | [O][=C][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] |
144,473,183 | COC(=O)C(CC(C)C)NP(=O)(NC(CC(C)C)C(=O)OC)OCC1=C(O)C(C)(O)[C@H](n2ccc(=O)[nH]c2=O)O1 | [C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][P][=Branch1][C][=O][Branch1][P][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][O][C][C][=C][Branch1][C][O][C][Branch1][C][C][Branch1][C][O][C@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][O][Ring1][S] |
165,129,535 | Cc1cc(-c2ccc(NC(=O)C(CS)NC(=O)COc3ccc4nccc(C(=O)NC[N+](=O)N5CC(F)(F)C[C@H]5C#N)c4c3)c(C)c2)ccc1N | [C][C][=C][C][Branch2][=Branch1][=N][C][=C][C][=C][Branch2][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][N][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][N+1][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][C][C@H1][Ring1][#Branch1][C][#N][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2][C][Branch1][C][C][=C][Ring2][Ring2][O][=C][C][=C][Ring2][Ring2][P][N] |
110,289,198 | COc1ccc2c(c1)C(C)N(C(=O)c1cccc(F)c1)CC2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][P] |
168,516,279 | CC(=O)N1CCc2ccc(N3C(=O)c4ccccc4C3=O)cc21 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring1][P][Ring2][Ring1][Ring2] |
158,505,596 | CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCN(CCCN(C)C)C(=O)CCCCCCC/C=C\C/C=C\CCCCC.CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCN(CCC[N+](C)(C)C)C(=O)CCCCCCC/C=C\C/C=C\CCCCC.CCCCCCCCCCCCCC(=O)OCCN(CCCC[N+](C)(C)C)C(=O)CCCCCCCCCCCCC.[Cl-].[Cl-] | [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][N][Branch1][=Branch2][C][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C].[C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][N][Branch1][N][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C].[C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][N][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C].[Cl-1].[Cl-1] |
106,133,809 | Cn1cc(CCNCC2CCC(O)CC2)cn1 | [C][N][C][=C][Branch1][S][C][C][N][C][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=N][Ring1][S] |
88,659,618 | CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(CSc3nnnn3C)CS[C@@H]12)c1csc(N)n1 | [C][O][N][=C][Branch2][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][S][C@@H1][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1] |
130,222,860 | COC1(OC)CCC(C(=O)N[C@@H]2CCCc3ccccc32)N1C(=O)[C@H](CCO)NC(=O)OC(C)(C)C | [C][O][C][Branch1][Ring1][O][C][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][Ring2][Ring1][Ring2][C][=Branch1][C][=O][C@H1][Branch1][Ring2][C][C][O][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
57,184,095 | O=C=NCC(N=C=O)=S=C(CN=C=O)N=C=O | [O][=C][=N][C][C][Branch1][Ring2][N][=C][=O][=S][=C][Branch1][Branch1][C][N][=C][=O][N][=C][=O] |
69,567,940 | O=C(O)Nc1c(F)cc(F)cc1Br | [O][=C][Branch1][C][O][N][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][Br] |
138,306,705 | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC | [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch2][Ring1][P][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][Branch1][Ring1][C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C] |
118,295,574 | CCCN1C=CC=C(n2c(C)cc3c(C(N)=O)cccc32)C1 | [C][C][C][N][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][Branch1][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][Ring1][=Branch2][Ring1][=N][C][Ring2][Ring1][Ring1] |
61,902,720 | NS(=O)(=O)CCCNCc1ccc(N2CCCCC2)cc1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][N][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][N] |
9,908,473 | CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccc(OCC(=O)O)cc1)N2C | [C][C][O][C][=Branch1][C][=O][C@@H1][C][C][C][C][Branch2][Ring1][O][C][C@@H1][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][=C][Ring1][O][N][Ring2][Ring1][Branch1][C] |
43,857,331 | Cc1ccc(CN2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3C2c2cccc([N+](=O)[O-])c2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][=N][C][N][C][=Branch1][C][=O][C][NH1][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][N][C][Ring1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][S] |
77,921,902 | COC(=O)C(C)CC(Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
90,742,523 | COCC(C)c1cccnc1 | [C][O][C][C][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
61,452,646 | CNC(C)c1cccc(S(=O)(=O)N(CCOC)C2CC2)c1 | [C][N][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Branch1][C][C][O][C][C][C][C][Ring1][Ring1][=C][Ring1][P] |
65,404,331 | NC1(Cc2nnnn2-c2ccccc2)CCCCCC1 | [N][C][Branch1][P][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring2][Ring1][Ring1] |
55,091,014 | CN(CCNC1CC1)c1cccc(C(F)(F)F)n1 | [C][N][Branch1][=Branch2][C][C][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2] |
168,346,257 | CC1(C)C[C@H]2[C@H]1CC[C@@]1(C)O[C@@H]1CC[C@]2(C)N=[N+]=[N-] | [C][C][Branch1][C][C][C][C@H1][C@H1][Ring1][Branch1][C][C][C@@][Branch1][C][C][O][C@@H1][Ring1][Ring2][C][C][C@][Ring1][O][Branch1][C][C][N][=N+1][=N-1] |
105,320,065 | C=C(C)C(NN)c1cccnc1OC | [C][=C][Branch1][C][C][C][Branch1][Ring1][N][N][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C] |
102,692,833 | CCN(CCOC)S(=O)(=O)c1ccn[nH]1 | [C][C][N][Branch1][Branch1][C][C][O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=N][NH1][Ring1][Branch1] |
6,955,846 | C1CCC(C[NH+]2CC[NH2+]CC2)C1 | [C][C][C][C][Branch1][#Branch2][C][NH1+1][C][C][NH2+1][C][C][Ring1][=Branch1][C][Ring1][N] |
90,155,842 | COCc1ccc(C2CC(F)(F)C2)c(CN)c1 | [C][O][C][C][=C][C][=C][Branch1][=N][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1][C][Branch1][Ring1][C][N][=C][Ring1][=C] |
146,517,278 | Cc1ccc(C(=O)C2CC3C=C[C@@H]2C3)cc1 | [C][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][C][C][C][C][=C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1][C][=C][Ring1][#C] |
63,229,653 | CCCN(c1cccc(N)c1)S(C)(=O)=O | [C][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] |
90,462,880 | CCOCC1(COCC)CCC(c2[nH]ncc2CN(C)CCNC)CC1 | [C][C][O][C][C][Branch1][Branch1][C][O][C][C][C][C][C][Branch1][P][C][NH1][N][=C][C][=Ring1][Branch1][C][N][Branch1][C][C][C][C][N][C][C][C][Ring2][Ring1][=Branch1] |
46,997,529 | COC(=O)CC1Oc2ccccc2N(CCCc2cccnc2)C1=O | [C][O][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][N][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O] |
101,079,262 | CCCCB([N-]C(C)(C)C)[N-]C(C)(C)C.[Li+].[Li+] | [C][C][C][C][B][Branch1][#Branch2][N-1][C][Branch1][C][C][Branch1][C][C][C][N-1][C][Branch1][C][C][Branch1][C][C][C].[Li+1].[Li+1] |
71,233,722 | CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C | [C][C][O][C][=Branch1][C][=O][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Ring1][N][C] |
171,164,311 | Cc1ccc(F)cc1[C@@H](N1CCNCC1)C(C)(C)C | [C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@@H1][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] |