CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
67,288,354 | CCCCC(CCc1ccc(Sc2cc(C(F)(F)F)ccc2O)cc1Cl)COP(=O)(O)ON |
100,482,303 | CCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)S(=O)(=O)c1ccc(SC)cc1 |
144,805,745 | NNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2ccc(C3CCC3)cc2c1 |
10,865,562 | CC[C@H](C)[C@H]1NC(=O)[C@@H](N)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O |
135,577,850 | O=C1C[C@@H](c2cccc(Cl)c2)c2c(n[nH]c2-c2ccccc2)N1 |
59,291,659 | COC(=O)c1cnc(Sc2cnc(Nc3nc(C4CCN(C(C)=O)CC4)cs3)c(Oc3ccccc3)c2)c(Cl)c1 |
22,359,925 | CCOC(=O)C1(NC(=O)c2ccccc2)CN(C(c2ccccc2)c2ccccc2)C1 |
20,709,400 | CCCCCCc1cccc(C(C)(C)C)n1 |
89,585,155 | CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(/C=N/OC(c4ccccc4)(c4ccccc4)c4ccccc4)cn1c23 |
88,528,488 | C/C(=N/NC(=O)O)c1sc(C)nc1C |
145,796,687 | CCCCCCCCCCCC(=O)Nc1ccc(/N=C2\NN(c3ccc(OC)c(Cl)c3Cl)C(=O)C2/N=N/c2cccc(C(C)CC)c2O)c(Cl)c1 |
69,387,838 | CCCCCCCCCCCCCCCCCCN1C=CN(CCCCCCCCCCCCCCCC)C1CCCCCCCCC |
161,648,818 | CC(=O)CCc1cc(C)no1.CC(=O)CCc1onc(C)c1Br.[H]/B=N/SCF |
52,232,539 | COc1ccc(-c2cc(C(=O)Nc3nccs3)no2)cc1OC |
71,200,081 | COC1=CC=C(c2nc(C)c(C(=O)N3CCC(N4CCCCCC4)CC3)s2)C(C)C1 |
167,398,225 | N[C@@H]1CC[C@@H]1C(=O)Nc1ccc(F)c(S(F)(F)(F)(F)F)c1 |
140,236,237 | CNC[C@@H](O)[C@@H](O)[C@@H](O)CO |
27,602,912 | C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)C(=O)CC(C)(C)C4)cc2)C1 |
167,244,378 | C=C/C(=C\C=C/C)n1c2ccccc2c2cc(N(c3ccc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)cc3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc21 |
67,949,870 | CC(C)CC1(O)CCCN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)C1 |
97,353,333 | Cc1cnc([C@H](C)CNC(=O)NC[C@H]2CCN(C3CC3)C2)s1 |
90,417,706 | COc1nccc2c(-c3cc(S(C)(=O)=O)ccc3OCC3(C)CC3)cn(C)c12 |
168,964,889 | CN(C)C/C=C/C(=O)NCc1cnc(-c2ccc(F)cc2)cc1-c1ccn(C(F)F)n1 |
142,010,293 | C/C(=N\c1ccc(Cl)c(Cl)c1)C(=CN)C(=O)Nc1ccc(N2CCN(CCO)CC2)c(C#N)c1 |
668,661 | Cc1ccc(C(C)C)c(OCCn2c(C)c(C#N)c3ccccc32)c1 |
146,032,657 | NC(N)=NC(=O)c1ccc2c(-c3ccccc3O)cccc2c1 |
23,331,729 | COC(C)Cn1c(C)cc(C(=O)c2ccccc2)c1C |
20,742,352 | CC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2nc3cc(Cl)cc(Cl)c3s2)cc1 |
17,921,553 | NC(=O)c1cc(Cl)ccc1NC(=O)c1scc(CCl)c1Cl |
134,365,663 | CNC1=C(C)C=CC(Cl)C1C |
20,903,359 | O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21)NCc1ccccn1 |
97,941,677 | O=C(CN1CCCC1)N1CCN(Cc2nnc(C3CC3)o2)C[C@@H](O)C1 |
69,061,454 | C/C(=C\C(F)(F)F)c1ccc(C(=O)O)cc1 |
143,999,198 | CC.COc1ccc2c(c1)C(=O)NC(c1ccc(OCN)c(OC)c1)N2 |
134,796,708 | O=C(c1ccc(F)cc1)N1CCN(C(=O)c2nc3cccnc3n(C3CC3)c2=O)CC1 |
87,427 | CCO[Si](C)(CC[Si](C)(OCC)OCC)OCC |
70,139,866 | Cc1cc(Cl)ccc1C(=O)c1ccc(Nc2ccc(C)c3cc[nH]c23)cc1Cl |
163,819,583 | CNCC(c1ccc(C)cc1)S(=O)O |
85,090,338 | COc1ccc(-n2c(CC(C)C)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1 |
143,223,594 | Cc1ccc(C(=C(Br)Br)c2ccccc2N)cc1 |
161,728,879 | C[Si](C)(C)OCC[Si](C)(C)c1ccc[cH-]1.C[Si](C)(C)OCC[Si](C)(C)c1ccc[cH-]1.C[Si](C)=[Zr+2].Cl.Cl |
118,692,700 | CC(C)C(Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)C(=O)O |
156,184,821 | Cc1ccc2c(n1)oc1c(N3c4nccnc4N(c4ccccc4)C3C)c(C)ccc12 |
41,411,763 | C[C@H](NC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1)c1cccs1 |
68,382,613 | CN(CC(=O)N1CCC[C@H]1C#N)C12CC3CC1CCCC3(c1ccc(-n3cccc3)cc1)C2 |
60,178,111 | O=C(CC1(Cn2cnnn2)CCCCC1)Nc1nc2c(s1)CCC2 |
39,108,627 | Nc1cccc(OCC(=O)NC[C@H]2CCCO2)c1 |
27,543,778 | COc1ccc([C@@H]2[C@H]3CN(Cc4ccccc4)C=CC3=C(C#N)[C@@H](N)C2(C#N)C#N)cc1 |
121,407,456 | CC(Oc1ncc(C(=O)Nc2nnc(-c3ccncc3)s2)cc1Cl)c1ccccn1 |
122,598,059 | CC#CCC(C)[C@@H](O)C=C[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)O |
90,160,553 | O=C(N1CCC(Oc2nc3nc(-c4ccc(N5CCOCC5)cc4)c(Cl)cc3[nH]2)CC1)C1(CO)CC1 |
129,117,403 | Cc1cc(N=S(C)C)cc2ncnc(Nc3ccc(F)cc3O[C@@H]3COC4COCC43)c12 |
140,520,375 | CCOC(=O)CN(C)/C(N)=N\P(=O)(OCCOC(=O)OCCc1ccccc1)OCCOC(=O)OCCc1ccccc1 |
27,057,972 | COc1ccc(C(Nc2ncnc3c2ncn3[C@H]2CC=C(CO)CC2)(c2ccccc2)c2ccccc2)cc1 |
163,794,596 | C.C.C=C(N)c1ccc[n+](C2O[C@H](COP(=O)(Cl)Cl)[C@@H](O)[C@H]2O)c1.NC(=O)c1ccc[n+](C2O[C@H](CO)[C@@H](O)[C@H]2O)c1 |
170,143,577 | Cc1cc(C(F)(F)F)nc(C)c1SN1CC2(C1)CN(C1CCOCC1)C2 |
166,868,380 | CCCCCc1c(-c2ccccc2)c2c(c(-c3ccccc3)c1-c1ccccc1C#N)-c1c3ccccc3cc3cc4ccccc4c-2c13 |
156,088,820 | CC(C)(C)OC(=O)N1C[C@@H](CCC(N)c2ccc(Cl)cn2)CC1(C)C |
51,586,616 | Cc1cccc(OC[C@H]2CCCN(C(=O)[C@H](C)Oc3ccc4c(c3)OCO4)C2)c1 |
161,421,065 | CCOC(COc1ccc(C(C)C)cc1)CSc1ccc(OC(C)(C)C(=O)O)c(C)c1.CCOC(COc1ccc(C)c(Cl)c1)CSc1ccc(OC(C)(C)C(=O)O)c(C)c1.CCOC(COc1ccc(C)c(F)c1)CSc1ccc(OC(C)(C)C(=O)O)c(C)c1.CCOC(COc1ccc(C)cc1)CSc1ccc(OC(C)(C)C(=O)O)c(C)c1.CCOC(COc1ccc(C)cc1)CSc1ccc(OC(C)(C)C(=O)O)c(C)c1 |
296,231 | CCCCSCC1OC(n2ccc3c(N)ncnc32)C(O)C1O |
142,629,193 | NNC(=O)c1occc1C(=O)O |
53,047,766 | Cc1ccc(Nc2nc(C)cc(N3CCN(S(=O)(=O)c4cccs4)CC3)n2)cc1 |
89,901,587 | CCCCON[C@@H]1CC[C@@H](C(=O)N(Cc2ccccc2)Cc2ccccc2)NC1 |
25,103,306 | COc1ccc(C(=O)Nc2ccc(C(C)(C)CNC(=O)c3ccc4[nH]ccc4c3)cc2)cc1OC |
299,152 | CC(C)C(O)CC(=O)NN |
126,099,833 | CC(C)(C)[C@H]1CCc2c(sc(N=Cc3cc(Cl)c(OCC(=O)O)c(Cl)c3)c2C(=O)Nc2ccc(Cl)cc2)C1 |
167,698,441 | CC(C)(C)OC(=O)N1CC(C(O)CCN(Cc2ccccc2)Cc2ccccc2)CC1(C)C.CC1(C)CC(C(O)CCN(Cc2ccccc2)Cc2ccccc2)CN1 |
9,816,328 | CCOC(=O)CCNC(=O)[C@H](O)C(C)(C)CO |
164,906,021 | CC1=NC2N=C(N3CCC(Oc4ccccc4C(F)(F)F)CC3)SC2C(=O)N1 |
135,251,977 | COC(=O)c1cc(N(CC(C)C)S(=O)(=O)c2ccc(Oc3cc(C)c(Cl)c(C)c3)cc2)ccc1C |
13,016,558 | C1=CC(C2C=CSS2)SS1 |
117,842,739 | CC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC1=NNNN1)C(=O)O |
143,823,893 | CCC(C)C1CCC(Nc2c(C)c(C)nc3ncnn23)CC1 |
83,296,637 | Cc1ccc(-c2nc(C)c(CCl)s2)cn1 |
156,968,326 | CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC |
93,047,904 | CN1CCN([C@H](C(N)=O)c2ccc(Cl)cc2)CC1 |
144,938,193 | CCCN(C)C(=O)NC1CCOCC1.[H][H] |
125,828,394 | COc1ccc(CNC(=O)/C(C#N)=C\c2cc(Cl)c(OCc3cccc(C)c3)c(Br)c2)cc1 |
67,784,936 | CCCCCC/C=C\CCCCC(CC)Cc1ccc(Oc2ccc(CC(CC)CCCC/C=C\CCCCCC)cc2)cc1 |
40,474,429 | O=C1C=C(NCc2ccco2)C[C@@H](c2ccccc2)C1 |
68,988,851 | COCCN(CCO)CCCOc1cc2ncnc(N(c3cc(CC(N)=O)[nH]n3)c3cccc(F)c3F)c2cc1OC |
541,330 | Cc1c(CCC(C)CO)oc2c1C1(C)CCC3C(CC=C4CC(O)CCC43C)C1C2 |
86,632,666 | CC(C)(C)OC(=O)N1CCN(CCNc2nc(Cl)nc(N3CCOCC3)c2N)CC1 |
139,988,994 | CC(OC(=O)CCC(=O)N1CC(N2CCOCC2)C1)OC(=O)OC(Cn1cncn1)(c1ccc(F)cc1F)C(C)SC1COC(C=CC=Cc2ccc(C#N)cc2F)OC1 |
167,187,611 | C=CN(CC(O)CNC(=O)OC(C)(C)C)CP(=O)(O)O |
11,587,565 | [N-]=[N+]=Nc1ccc(C(=O)ON2C(=O)CCC2=O)c([N+](=O)[O-])c1 |
67,225,231 | O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cnn(-c2ccccc2)c1C(F)(F)F |
118,935,689 | NC(=O)C(c1ccccc1)N(C(=O)c1ccccc1)[C@@H]1COc2c(F)cc(F)cc21 |
596,483 | COc1ccc2c(c1)C(C)(O)C(=O)N2C |
169,935,992 | Cc1ccc2c(Cn3ccc4cccc(C(C)C)c4c3=O)[nH]nc2c1C(C)(C)C |
23,338,431 | CCCCCCCCCCCC[N+](C)(C)Cc1cccc(C(F)(F)F)c1 |
68,808,187 | FB1Oc2c(F)c(F)c(F)c(F)c2O1 |
57,073,871 | N/C=N/C=Nc1ccccn1 |
72,138,906 | CC(C)(C)n1cc(C#N)cc1NC(=O)c1ccc(Cn2cncn2)cc1 |
160,238,543 | CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)C[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)NS(=O)(=O)CC3CC3)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C1)C(C)(C)C |
132,025,323 | [H]/N=C(/n1nc(Oc2cc(C(F)(F)F)ccc2-c2cncnc2)c(C)c/c1=N\[H])C(F)(F)F |
98,060,692 | CC(C)(C)OC(=O)N1CCC[C@H]([C@H]2C(=O)Nc3ccccc32)C1 |
158,478,576 | CNC(=O)c1ccc(NC(=S)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1F.[C-]#[N+]c1ccc(NC(=S)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1C(F)(F)F |
139,490,006 | C=CCC(CO)(COCc1ccccc1)C(NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C |
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