CID
int64 8
172M
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large_stringlengths 1
3.78k
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stringlengths 3
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|---|---|---|
60,400,667 | CN(C)C(CNC(=O)Cc1ccc(Cl)c(Cl)c1)c1ccccc1 | [C][N][Branch1][C][C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] |
12,331,692 | OC1[C@H]2O[C@H]2CC[C@@H]2O[C@H]12 | [O][C][C@H1][O][C@H1][Ring1][Ring1][C][C][C@@H1][O][C@H1][Ring1][=Branch2][Ring1][Ring1] |
24,617,336 | COc1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2cccc(C(N)=O)c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch2] |
104,932,994 | CCC(C)N1C(=O)CC(NCCCNC(=O)OC(C)(C)C)C1=O | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][Branch2][Ring1][Ring1][N][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][C][=O] |
81,659,138 | CC[C@H](NC(=O)c1cc(Cl)nnc1Cl)C(=O)O | [C][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=N][N][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][O] |
142,161,722 | CC(=O)Oc1cc(F)ccc1C(O)Nc1ccc(F)cc1C(=O)Nc1ccc(Cl)cn1 | [C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Branch1][C][O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] |
132,937,591 | C=C1CC(c2ccc(Cl)cc2)=CN(S(=O)(=O)c2ccc(C)cc2)C1 | [C][=C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][#Branch1] |
6,811,641 | Nc1ccc(N=Nc2ccc3c(c2)C(=O)C(=NNc2ccc(N=Nc4ccc(N)c5ccc(S(=O)(=O)[O-])cc45)cc2)C(S(=O)(=O)[O-])=C3)c(N)c1 | [N][C][=C][C][=C][Branch2][=Branch1][#C][N][=N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch2][Ring2][N][=N][N][C][=C][C][=C][Branch2][Ring1][=C][N][=N][C][=C][C][=C][Branch1][C][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring2][Ring2][Branch1][C][Branch1][C][N][=C][Ring2][Ring2][P] |
121,784,580 | Cl.NC[C@H]1CCC[C@H]1C(=O)NCc1ccccc1OCc1ccccc1 | [Cl].[N][C][C@H1][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
171,858,858 | CCOC(=O)c1cc(C(O)C(O)CNC)ccc1N | [C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][Branch1][C][O][C][Branch1][C][O][C][N][C][=C][C][=C][Ring1][=N][N] |
18,126,880 | CC(=O)NC(C(=O)N(C)Cc1ccco1)C(C)C | [C][C][=Branch1][C][=O][N][C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][C][C] |
19,520,839 | O=C(Cn1nc(C(F)(F)F)cc1C1CC1)Nc1cnn(Cc2ccc(Cl)cc2)c1 | [O][=C][Branch2][Ring1][Branch2][C][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=Branch2][C][C][C][Ring1][Ring1][N][C][C][=N][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][=N] |
171,985,793 | CCCNC(=O)c1ccn(C(=O)Oc2ccccc2)n1 | [C][C][C][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][=C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=C] |
63,401,453 | CCCCC1CC(c2ccccc2)CCC1NC | [C][C][C][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][N][N][C] |
161,043,870 | N#Cc1c(CCCCCCc2cc(Cl)cc(Cl)c2)[nH]c2cccnc12 | [N][#C][C][=C][Branch2][Ring1][Branch1][C][C][C][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][NH1][C][=C][C][=C][N][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1] |
98,257,068 | Cc1cccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5cccc(F)c5)C(=O)[C@@H]43)n2)c1 | [C][C][=C][C][=C][C][Branch2][Ring2][N][C][=N][O][C][Branch2][Ring1][P][C][N][N][=N][C@H1][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][C@@H1][Ring1][=C][Ring1][P][=N][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][=N] |
7,236,523 | N#CC1C(=N)C(C#N)(C#N)[C@@H](c2ccco2)[C@H]2CN(Cc3ccccc3)CC=C12 | [N][#C][C][C][=Branch1][C][=N][C][Branch1][Ring1][C][#N][Branch1][Ring1][C][#N][C@@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][O][Ring1][=N] |
59,654,029 | CC(=O)NCc1ccc(O)c2c1CC1CC3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O | [C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][C][O][C@@][Ring1][O][Branch1][C][O][C][=Branch1][C][=O][C][Ring1][P][=C][Ring2][Ring1][Branch1][O] |
2,388,482 | Cc1ccc(-n2c(N)c(C(=O)[C@@H]3c4ccccc4N[C@@H]3C)sc2=S)cc1 | [C][C][=C][C][=C][Branch2][Ring2][C][N][C][Branch1][C][N][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Ring1][=Branch2][C][S][C][Ring2][Ring1][C][=S][C][=C][Ring2][Ring1][=Branch2] |
125,813,528 | CCOC(=O)c1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)ccc3OC)C2=O)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][/C][=Branch1][#C][=C][\C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][C][Ring2][Ring1][C][=O][C][=C][Ring2][Ring1][=Branch2] |
91,306,432 | C=CCOc1c(C)c2c(c3c1CC1C4c5c(cc(C)c(OC)c5C)C[C@@H]([C@H](C#N)N1[C@H]3CN)N4C)OCO2.C=CCOc1c(C)c2c(c3c1CC1C4c5c(cc(C)c(OC)c5C)C[C@@H]([C@H](C#N)N1[C@H]3CNC(=O)OCC(Cl)(Cl)Cl)N4C)OCO2 | [C][=C][C][O][C][=C][Branch1][C][C][C][=C][Branch2][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][C][=C][Branch1][#C][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][C][C@@H1][Branch1][S][C@H1][Branch1][Ring1][C][#N][N][Ring2][Ring1][C][C@H1][Ring2][Ring1][=Branch1][C][N][N][Ring2][Ring1][Branch1][C][O][C][O][Ring2][Ring1][#C].[C][=C][C][O][C][=C][Branch1][C][C][C][=C][Branch2][Branch1][P][C][=C][Ring1][#Branch1][C][C][C][C][=C][Branch1][#C][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][C][C@@H1][Branch2][Ring1][=C][C@H1][Branch1][Ring1][C][#N][N][Ring2][Ring1][C][C@H1][Ring2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][O][C][C][Branch1][C][Cl][Branch1][C][Cl][Cl][N][Ring2][Ring1][=N][C][O][C][O][Ring2][Ring2][#Branch1] |
136,720,371 | COc1ccc([C@@H]2Nc3ncnn3[C@H](c3ccccc3)[C@@H]2N=CC2=C(O)CC(C)(C)CC2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][N][C@@H1][N][C][=N][C][=N][N][Ring1][Branch1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#C][N][=C][C][=C][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][=O][C][=C][Ring2][Ring1][P] |
142,272,471 | CC(C)(C)C(=O)OCCN(CCOC(=O)C(C)(C)C)C1COC(=O)C1(C)C | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][N][Branch1][S][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][O][C][=Branch1][C][=O][C][Ring1][=Branch1][Branch1][C][C][C] |
88,008,370 | C=C(O)CC(N)(CCCCCCCC/C=C\CCCCCCCC)CC(=C)O | [C][=C][Branch1][C][O][C][C][Branch1][C][N][Branch2][Ring1][Ring1][C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][C][=Branch1][C][=C][O] |
28,483,844 | CCN1CCC[C@H]1CN[C@@H](C)C1CC1 | [C][C][N][C][C][C][C@H1][Ring1][Branch1][C][N][C@@H1][Branch1][C][C][C][C][C][Ring1][Ring1] |
146,049,008 | NC(=O)CSc1ccccc1C(=O)Nc1ccc2c(c1)CN(CC(N)=O)CC2 | [N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][Ring1][O] |
140,120,464 | Cc1ccc(P(c2ccc(C)cc2)c2nccn2-c2c(F)cc(F)c(F)c2F)cc1 | [C][C][=C][C][=C][Branch2][Ring2][Branch2][P][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=N][C][=C][N][Ring1][Branch1][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][F][C][=C][Ring2][Ring1][=N] |
119,094,851 | CC1(C(=O)O)OCC(CCC=O)CO1 | [C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C][C][Branch1][Branch1][C][C][C][=O][C][O][Ring1][=N] |
56,397,600 | O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCC(C2OCCO2)C1)OCc1ccccc1 | [O][=C][Branch2][Ring2][Ring1][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch2][C][O][C][C][O][Ring1][Branch1][C][Ring1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
7,099,614 | CCCCOc1ccc(C(=O)N[C@H](C)[C@@H]2COc3ccccc3O2)cc1 | [C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] |
80,580,781 | CC(C)NCCn1ccn(C)c1=O | [C][C][Branch1][C][C][N][C][C][N][C][=C][N][Branch1][C][C][C][Ring1][=Branch1][=O] |
133,388,941 | Cc1cc(NCCN2C(=O)CCC2=O)c2cc(F)ccc2n1 | [C][C][=C][C][Branch1][#C][N][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][=C][C][=C][Branch1][C][F][C][=C][C][Ring1][#Branch1][=N][Ring2][Ring1][Branch1] |
104,802,254 | CCCNC(Cc1cncc(Br)c1)c1cccc(Cl)c1F | [C][C][C][N][C][Branch1][=N][C][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F] |
57,026,922 | COc1ccc(C2(c3ccc(OC)cc3)C[C@H]2C=CC(=O)Nc2ccc(-c3cccnc3)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][=N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C@H1][Ring1][O][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][N][C][=C][Ring2][Ring2][C] |
89,271,362 | O=C(O)C1OC(ONC[C@H]2COc3cc(F)cc(-c4c(Cl)cccc4Cl)c3O2)C(O)C(O)C1O | [O][=C][Branch1][C][O][C][O][C][Branch2][Ring2][Ring2][O][N][C][C@H1][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][=C][Ring1][#C][O][Ring2][Ring1][Ring1][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][=C][O] |
113,279,878 | CNC(=O)C(C)NC(=O)C(N)c1cnn(C)c1 | [C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] |
19,145,120 | Nc1c(Nc2cccc3ccccc23)ncnc1OC1CCCCC1 | [N][C][=C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][=C][N][=C][Ring1][P][O][C][C][C][C][C][C][Ring1][=Branch1] |
57,927,650 | O=C(NC1CC2CCC(C1)N2CCCn1nc2n(c1=O)CCS2)c1ccccc1F | [O][=C][Branch2][Ring2][C][N][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][C][N][N][=C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][C][S][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
21,145,788 | Cc1cn([C@@H](C)O[C@@H](CN)CO)c(=O)[nH]c1=O | [C][C][=C][N][Branch1][=N][C@@H1][Branch1][C][C][O][C@@H1][Branch1][Ring1][C][N][C][O][C][=Branch1][C][=O][NH1][C][Ring1][#C][=O] |
104,342,416 | CNc1cc(NCC2(O)CCC(C)CC2)nc(COC)n1 | [C][N][C][=C][C][Branch1][P][N][C][C][Branch1][C][O][C][C][C][Branch1][C][C][C][C][Ring1][Branch2][=N][C][Branch1][Ring2][C][O][C][=N][Ring2][Ring1][Ring1] |
22,286,112 | CC(C)(CCO)ONC(=O)c1cc(F)c(F)cc1Nc1ccc(I)cc1F | [C][C][Branch1][C][C][Branch1][Ring2][C][C][O][O][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][F] |
109,702,389 | CCNC(=NCCNC(=O)CC1CCCCC1)N1CCS(=O)(=O)C(C)(C)C1 | [C][C][N][C][=Branch2][Ring1][C][=N][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2] |
132,412,864 | O=C(NCCc1ccncc1)c1nc2c(s1)CCCC2 | [O][=C][Branch1][N][N][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1] |
56,138,182 | O=C(N1CCc2cc(Br)ccc21)C1(c2ccccc2)CCOCC1 | [O][=C][Branch1][P][N][C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][C][Ring1][N] |
69,882,274 | C=CCCc1ccc(C2OCCO2)c(OC(F)(F)F)c1 | [C][=C][C][C][C][=C][C][=C][Branch1][Branch2][C][O][C][C][O][Ring1][Branch1][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][S] |
60,678,088 | N#CC1(C(=O)N2CCCC2)CCCC1 | [N][#C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][C][C][Ring1][N] |
110,313,620 | CC(C)(C)CN1CCN(C(=O)Cc2cc(-c3ccccc3)on2)CC1 | [C][C][Branch1][C][C][Branch1][C][C][C][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O][C][C][Ring2][Ring1][Ring2] |
7,693,706 | COc1ccc(-c2nonc2NC(=O)c2ccc(Cl)cc2Cl)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][O][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][=Branch1][O][C] |
139,192,149 | C[C@@H]1C[C@H]2CCC(=O)[C@]23CCCN(C(=O)c2ccc(Br)cc2)[C@H]3C1 | [C][C@@H1][C][C@H1][C][C][C][=Branch1][C][=O][C@][Ring1][=Branch1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C@H1][Ring1][#C][C][Ring2][Ring1][#Branch1] |
145,674,037 | COC(=O)CSP(=O)(N[C@H](C)C(=O)OC(C)C)OC[C@H]1OC(n2ccc(=O)[nH]c2=O)[C@](C)(Cl)[C@@H]1O | [C][O][C][=Branch1][C][=O][C][S][P][=Branch1][C][=O][Branch1][S][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][O][C][C@H1][O][C][Branch1][=N][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C@][Branch1][C][C][Branch1][C][Cl][C@@H1][Ring1][#C][O] |
104,134,409 | CCc1cc(C(=O)N(C)C(C)c2ccncc2)cc(Cl)n1 | [C][C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][Branch1][C][Cl][=N][Ring2][Ring1][Ring1] |
171,908,039 | CC(=O)NC[C@@H]1CC[C@H](CC(=O)NCc2cc(=O)[nH]cn2)N1CC1CC1 | [C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C@H1][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=Branch1][C][=O][NH1][C][=N][Ring1][#Branch1][N][Ring1][P][C][C][C][C][Ring1][Ring1] |
132,562,916 | C(=C1\C[C@H]2C[C@H](C/C(=C\c3ccccc3)C23OCCO3)C12OCCO2)\c1ccccc1 | [C][=Branch2][Ring2][=Branch2][=C][\C][C@H1][C][C@H1][Branch2][Ring1][#Branch1][C][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][O][C][C][O][Ring1][Branch1][C][Ring2][Ring1][Ring2][O][C][C][O][Ring1][Branch1][\C][=C][C][=C][C][=C][Ring1][=Branch1] |
32,246,377 | CC(C)(C)SCC(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 | [C][C][Branch1][C][C][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][C][C][Ring1][S] |
144,975,812 | N=C(/C=C(\N)C1C=CC=C(/C(N)=C/[C@@H](N)C(F)(F)F)N1)C(F)(F)F | [N][=C][Branch2][Ring2][C][/C][=C][Branch1][C][\N][C][C][=C][C][=C][Branch2][Ring1][C][/C][Branch1][C][N][=C][/C@@H1][Branch1][C][N][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][#C][C][Branch1][C][F][Branch1][C][F][F] |
23,898,428 | C=CCN(C)C(=O)[C@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)CCN3CCOCC3)C23CC(Br)[C@@H]1O3 | [C][=C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C@H1][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][O][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][=C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][Branch2][C][C][Branch1][C][Br][C@@H1][Ring2][Ring1][=N][O][Ring1][=Branch1] |
144,996,144 | O=C(c1cc(C2CC2)c(OC2CCCN(Cc3ccc(F)cc3Cl)C2)cc1F)N1CCCC1.O=CO | [O][=C][Branch2][Ring2][=N][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][Branch2][Ring1][=Branch2][O][C][C][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][Ring1][#C][C][=C][Ring2][Ring1][=Branch2][F][N][C][C][C][C][Ring1][Branch1].[O][=C][O] |
108,487,014 | CC(C)NC(=O)Nc1c2c(nn1C)CCN(C(=O)OC(C)(C)C)C2 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=Branch1][=Branch1][=N][N][Ring1][Branch1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][S] |
131,324,362 | CCc1cc(C(F)(F)F)ccc1NC | [C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N][C] |
86,873,614 | CN1CCOC(CNC(=O)Cc2ccc(-n3cccc3)cc2)C1 | [C][N][C][C][O][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O][C][Ring2][Ring1][=Branch1] |
72,041,877 | Cc1ccc(N2C=NC(=CN(C)C)C2=O)cc1 | [C][C][=C][C][=C][Branch1][P][N][C][=N][C][=Branch1][#Branch1][=C][N][Branch1][C][C][C][C][Ring1][=Branch2][=O][C][=C][Ring1][S] |
70,491,844 | [Si]OCC12C=CCC1CC(OC1CCCCO1)C2 | [Si][O][C][C][C][=C][C][C][Ring1][Branch1][C][C][Branch1][#Branch2][O][C][C][C][C][C][O][Ring1][=Branch1][C][Ring1][#C] |
102,916,483 | NCc1ccc2ccn(CC(=O)N3CCCC3)c2c1 | [N][C][C][=C][C][=C][C][=C][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Ring1][=N][=C][Ring1][P] |
81,178,404 | O=C(O)C1(C(=O)NCc2ccon2)CCC1 | [O][=C][Branch1][C][O][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][=C][O][N][=Ring1][Branch1][C][C][C][Ring1][=N] |
81,800,313 | C#CCN(CC)c1ccc(C=O)cc1 | [C][#C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2] |
107,466,295 | CN(Cc1cc(F)cc(Br)c1)c1cc(Cl)ccc1N | [C][N][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N] |
112,103,653 | CN=C(NCc1ccc2c(c1)OCO2)NCC1CCCN(C)C1.I | [C][N][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][C][C][C][N][Branch1][C][C][C][Ring1][#Branch1].[I] |
167,941,363 | NCc1cccc([C@@H]2C[C@H]2c2nc(-c3cnc(N4CCNCC4)cn3)no2)c1 | [N][C][C][=C][C][=C][C][Branch2][Ring2][C][C@@H1][C][C@H1][Ring1][Ring1][C][=N][C][Branch2][Ring1][Ring1][C][=C][N][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=N][Ring1][N][=N][O][Ring1][P][=C][Ring2][Ring1][#Branch2] |
25,195,928 | COc1ccc2[nH]c3c(c2c1)C[C@@]1(C)C(=O)N(CCN(C)C)CC(=O)N1[C@@H]3c1cccc(O)c1 | [C][O][C][=C][C][=C][NH1][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C@@][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][C][=Branch1][C][=O][N][Ring1][=C][C@@H1][Ring2][Ring1][Ring2][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] |
172,163,380 | C=C/C=C\c1ccc(N(c2ccc(C3=C4C=Cc5ccccc5C4CC=C3)cc2)c2ccccc2-c2cccc3c2oc2cc4ccccc4cc23)cc1/C=C\C=C | [C][=C][/C][=C][\C][=C][C][=C][Branch2][=Branch1][=Branch1][N][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][=C][Ring1][=C][C][=C][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][Ring1][=N][C][=C][Ring2][Branch1][C][/C][=C][\C][=C] |
104,735,211 | O=c1c2ccnn2ccn1Cc1ccccc1B(O)O | [O][=C][C][=C][C][=N][N][Ring1][Branch1][C][=C][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][B][Branch1][C][O][O] |
118,618,272 | C#C[C@@]1(O)[C@H](N=O)[C@@](CF)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O | [C][#C][C@@][Branch1][C][O][C@H1][Branch1][Ring1][N][=O][C@@][Branch1][Ring1][C][F][Branch2][Ring1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C@H1][Ring2][Ring1][Branch2][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O] |
143,239,250 | CNC(=O)c1cc(Cl)cc(Cl)c1NC(=O)c1cc(C(F)(F)F)nn1C1=NC=CCC=C1Cl | [C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][=Branch2][C][=N][C][=C][C][C][=C][Ring1][#Branch1][Cl] |
41,130,788 | N#C[C@@H]1C(=O)NC(N2CCCC2)=NC12CCCCC2 | [N][#C][C@@H1][C][=Branch1][C][=O][N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][Ring1][N][C][C][C][C][C][Ring1][=Branch1] |
154,511,804 | CC(C)(C)OC(=O)NC(C)(C(=O)O)c1ccc(-c2ncnc3c2ncn3Cc2ccccc2)cc1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] |
163,937,318 | CCC(C)(C)C(O)OCCN(C)c1ccc(N=Nc2ccc(N[O-])cc2)cc1 | [C][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][O][O][C][C][N][Branch1][C][C][C][=C][C][=C][Branch1][#C][N][=N][C][=C][C][=C][Branch1][Ring1][N][O-1][C][=C][Ring1][Branch2][C][=C][Ring1][S] |
97,845,564 | Cc1cn2c(n1)CC[C@H](NC(=O)c1nc(-c3ccccc3)oc1C)C2 | [C][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][O][C][C][Ring2][Ring1][=Branch1] |
71,984,515 | CC(C)Oc1nnc(SCCC(C)(C)O)s1 | [C][C][Branch1][C][C][O][C][=N][N][=C][Branch1][N][S][C][C][C][Branch1][C][C][Branch1][C][C][O][S][Ring1][N] |
75,363,263 | CN(C)C(C)(C)CNC(=O)c1cc(C2CC2)nc2ccccc12 | [C][N][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1] |
64,927,880 | Cc1cc(NCC2CCCCC2N)nc(C(C)C)n1 | [C][C][=C][C][Branch1][N][N][C][C][C][C][C][C][C][Ring1][=Branch1][N][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring2][Ring1][C] |
66,060,959 | COCCOCC(=O)N1CC(=O)NC(=O)C1C | [C][O][C][C][O][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][C] |
170,967,722 | CC[C@H](O)c1cc(C)c(-c2cc3cnc(NC(=O)[C@@H]4C[C@@H]4F)cc3n3ccnc23)cn1 | [C][C][C@H1][Branch1][C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring2][C][C][=C][C][=C][N][=C][Branch1][N][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][F][C][=C][Ring1][=N][N][C][=C][N][=C][Ring2][Ring1][Ring2][Ring1][Branch1][C][=N][Ring2][Ring1][O] |
103,755,017 | O=C(c1ccnc(Br)c1)N1CCC(c2ccccc2)C1 | [O][=C][Branch1][N][C][=C][C][=N][C][Branch1][C][Br][=C][Ring1][#Branch1][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O] |
111,100,972 | COc1ccc(CN=C(N)NCc2ccc(OCCCN(C)C)cc2)cc1OC.I | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][N][=C][Branch1][C][N][N][C][C][=C][C][=C][Branch1][#Branch2][O][C][C][C][N][Branch1][C][C][C][C][=C][Ring1][=N][C][=C][Ring2][Ring1][=Branch2][O][C].[I] |
102,787,455 | CC1CCN(C(=O)C2CCCCO2)C1CCl | [C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][O][Ring1][=Branch1][C][Ring1][=N][C][Cl] |
70,452,062 | C=CCc1ccc(O)c(Cc2cc(CC=C)cc(Cc3cc(CC=C)ccc3O)c2O)c1 | [C][=C][C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring2][C][C][C][=C][C][Branch1][Ring2][C][C][=C][=C][C][Branch1][S][C][C][=C][C][Branch1][Ring2][C][C][=C][=C][C][=C][Ring1][=Branch2][O][=C][Ring2][Ring1][Ring2][O][=C][Ring2][Ring1][=N] |
16,830,778 | CC(=O)c1cccc(NC(=O)C2CCCN2S(=O)(=O)c2cccs2)c1 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][=Branch1] |
161,962,271 | CNC(=O)[C@@H](NC(=O)c1nc(-c2ccccc2)n2c1CN(S(=O)(=O)c1ccccc1[NH+]=O)CC2)C(C)(C)C.[OH-] | [C][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring2][P][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Ring1][O][C][N][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][=O][C][C][Ring1][P][C][Branch1][C][C][Branch1][C][C][C].[OH1-1] |
135,905,102 | COc1cc(/C=N\NC(=O)CN2CCOCC2)c(Br)c(Br)c1O | [C][O][C][=C][C][Branch1][P][/C][=N][\N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Ring2][Ring1][Ring2][O] |
97,868,761 | O=C(/C=C\c1ccccc1[N+](=O)[O-])N1CCC(N2CCCC2)CC1 | [O][=C][Branch1][S][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][N][C][C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][O] |
101,274,428 | COc1cc(/C=C/c2cc(O)cc(OC(C=C3C=CC(=O)C=C3)c3cc(O)cc(O)c3)c2)ccc1O | [C][O][C][=C][C][Branch2][Ring2][S][/C][=C][/C][=C][C][Branch1][C][O][=C][C][Branch2][Ring1][#C][O][C][Branch1][=N][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][=C][Ring2][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][P][O] |
73,905,022 | O=C(Cc1ccc(F)c(F)c1)N[C@H](CCS(=O)(=O)c1ccccc1)C(=O)O | [O][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C@H1][Branch2][Ring1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O] |
32,557,541 | COCCNc1nnc(SCc2ccc(C(=O)N3CCCC3)cc2)s1 | [C][O][C][C][N][C][=N][N][=C][Branch2][Ring1][Branch2][S][C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][S][Ring2][Ring1][Ring2] |
95,154,580 | Cc1nnc2n1C[C@@H](NC(=O)Cc1cnn(-c3ccccc3)c1)CC2 | [C][C][=N][N][=C][N][Ring1][Branch1][C][C@@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][C][Ring2][Ring1][Branch1] |
67,985,342 | Cc1cc(C(=O)O)nc(N2C3CCC2CC(OCc2c(-c4cccc(F)c4F)noc2C2CC2)C3)n1 | [C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=N][C][Branch2][Ring2][=N][N][C][C][C][C][Ring1][Branch1][C][C][Branch2][Ring1][=N][O][C][C][C][Branch1][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=N][O][C][=Ring1][=N][C][C][C][Ring1][Ring1][C][Ring2][Ring1][=Branch2][=N][Ring2][Ring2][Ring1] |
131,460,345 | Cc1ccc(C)c(C2(CN)CC2(C)C)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch1][=C][C][Branch1][Ring1][C][N][C][C][Ring1][Branch1][Branch1][C][C][C][=C][Ring1][=C] |
142,719,919 | Cl.O=C(O)c1c(O)c2c([nH]c1=O)-c1c(ccc(F)c1F)CCC2 | [Cl].[O][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Branch1][=Branch1][NH1][C][Ring1][#Branch1][=O][C][=C][Branch1][O][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C][C][C][Ring1][S] |
115,523,107 | CCc1nc(N)c(C)c(NCCCC(F)(F)F)n1 | [C][C][C][=N][C][Branch1][C][N][=C][Branch1][C][C][C][Branch1][=N][N][C][C][C][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][S] |
16,498,614 | CC1Sc2ccc(C(=O)OCC(=O)N(C)CCC#N)cc2NC1=O | [C][C][S][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N][C][=C][Ring2][Ring1][C][N][C][Ring2][Ring1][=Branch1][=O] |
112,829,518 | O=C(NCCCCOc1ccc(F)cc1)NCc1cc(Cl)c2c(c1)OCCO2 | [O][=C][Branch2][Ring1][C][N][C][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][O][Ring1][#Branch1] |