CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
160,964,802 | CC(=O)O[C@]1(C(=O)COc2c(C)cc(C)cc2C)[C@@H](C)CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.CCC(=O)O[C@]1(C(=O)CO)[C@@H](C)CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C |
141,891,754 | CC.CC(C)=C1CC2(C)C(=CC1=O)CCC(N=O)C2C |
54,474,739 | Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C(N)CC4CCCCC4)cc2)CCO3)cc1 |
125,148,987 | O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1Cc1ccc(-n2ccnc2)cc1 |
69,266,301 | CCCCCCCOc1ccc(NC(=O)N(C(=O)O)C(C)CO)cc1Cl |
125,722,461 | CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1 |
147,632,216 | C[C@@H]1CN(c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H](N)[C@H]1O |
21,704,036 | CN1CCCN(c2ccc(-c3nc(-c4ccc(Cl)cc4)c(C(=O)O)[nH]3)cc2)CC1 |
100,453,622 | CC[C@H](C(=O)Nc1nnc(-c2ccc(OC)cc2)s1)N(c1ccccc1F)S(C)(=O)=O |
141,869,355 | Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)[C@H](O)CN1CC2CCCC[C@H]2CC1C(=O)NC(C)(C)C |
118,566,455 | CCOc1ccc(C(C)C)cc1-c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C)cc1 |
58,707,716 | O=C(Nc1ccc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)cc1)N1CCOCC1 |
146,458,003 | CCOc1c(Br)cc(CO)cc1C(=O)NC(C)c1ccc(F)c(C)c1 |
118,314,785 | CNC1(C(=O)O)CC(F)C1 |
57,452,361 | [B](O/C=C/c1ccccc1)O/C=C/c1ccccc1 |
118,597,058 | CC(CNC(=O)c1ccccc1O)(CC(O)n1cc(-c2ccc3c(c2)C(=O)CC3)cn1)S(C)(=O)=O |
139,583,929 | CCCC(=O)N[C@H](C(=O)NC1COC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CC(=O)[C@@H](CC(C)C)NC(=O)C2C[C@H](C)CN2C1=O)[C@@H](C)CC |
87,397,946 | CCCN(CCC)C[Si]C(C)=C(C)C |
136,936,487 | Fc1c(-c2cncc(CN3CCCC3)c2)ccc2[nH]nc(-c3nc4c(-c5ccccn5)nccc4[nH]3)c12 |
119,071,058 | CO[C@@]12CC[C@@H](Oc3ccccn3)C[C@@H]1N(c1ncc(F)cn1)CC2 |
155,343,978 | O=C(O)c1c(F)cccc1-c1ccncn1 |
134,498,843 | Cc1c(CN2CCN(c3ccccc3C#N)CC2)cccc1C(=O)N1CCN(c2ccc(F)cn2)CC1 |
169,173,823 | NCc1cccc(-c2cccc(F)c2OCCC(=O)N2CCCCC2)c1.NSC1(F)CC1 |
158,177,949 | C.CCOC(=O)C(Cl)C(C)=O.CCOC(=O)c1c(C)nc2c(O)cc(C)cn12.CCOC(=O)c1c(C)nc2c(OCc3c(F)cccc3F)cc(C)cn12.CI.Cc1cnc(N)c(O)c1.Fc1cccc(F)c1CBr.II.I[V]I |
87,760,217 | CCCCCCCCCCCCCCCCCCC(Cc1ccccc1)(C(=O)O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 |
56,619,466 | CC1(C)CCC(C)(C)c2cc3cc(-c4ccc(C(=O)Nc5ccc(O)cc5)cc4)ccc3cc21 |
134,364,367 | O=S(O)NCC1(n2cnc3c(N[C@H]4CCc5ccccc54)ncnc32)CCC(O)C1O |
18,651,238 | CCO[C@@H](c1ccc(SC)cc1)[C@H](CO)NC(C)=O |
100,514,906 | Cc1ccc(N(CC(=O)Nc2nnc(SCC(C)C)s2)S(=O)(=O)c2ccccc2)cc1C |
135,268,406 | CP(C)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1 |
129,079,154 | Nc1ccc(-c2cc(Cl)c(Sc3ncccc3CO)c(CNC(=O)OCC3c4ccccc4-c4ccccc43)c2)cn1 |
87,078,644 | NCC(=O)N1CCC(COC(=O)Nc2cccs2)(N(C=O)Cc2ccccc2Cl)CC1 |
160,483,071 | CCSC[C@H](NC(=O)c1ccccc1)C(=O)NO |
158,362,651 | CC(=O)OC1C(OC(=O)c2ccccc2)[C@H](COC(=O)c2ccccc2)O[C@@H]1n1ccc(=O)[nH]c1=O.CC(=O)OC1C(OC(=O)c2ccccc2)[C@H](COC(=O)c2ccccc2)O[C@H]1OC(C)=O.CC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)C(O)C1OC(=O)c1ccccc1.C[Si](C)(C)OC1=CC=NC(O[Si](C)(C)C)N1.Nc1ccn([C@@H]2CC(O)[C@H](CO)O2)c(=O)n1.O=C(OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)C(O)C1OC(=O)c1... |
21,432,795 | Nc1ccc(F)cc1C(=O)c1ccccc1.O=C(O)c1nc(CCl)n(-c2ccc(F)cc2C(=O)c2ccccc2)n1 |
138,548,165 | O=C(NCC(F)(F)F)Nc1cc(C2=CNC3C=C(c4ccnc(C(F)(F)F)n4)C=CN23)cc(C(F)(F)F)c1 |
126,706,761 | NN(O)N1CCOCC1 |
160,357,105 | C=O.CC(C)(C)c1ccc(C(F)(F)F)nc1 |
160,902,804 | CCCCCCCCCCC(CCCCCCCC)COC(=O)NC1CC(C)(C)CC(C)(CNC(=O)Nc2nc(C)c(C)c(=O)[nH]2)C1.CCCCCCCCCCC(CCCCCCCC)COC(=O)NC1CC(C)(C)CC(C)(CNC(=O)OCCC)C1.CCCCCCCCCCC(CO)CCCCCCCC.Cc1nc(NC(=O)NCC2(C)CC(N=C=O)CC(C)(C)C2)[nH]c(=O)c1CCOC(=O)NCC1(C)CC(N=C=O)CC(C)(C)C1 |
170,011,676 | Cc1cc(C(=O)N2CCc3cc(C(C)C)cc([C@@H]4CCCN4)c3C2)nn1C |
89,396,359 | CC(C)CO/C(=C/c1ccc(Cl)cc1)C(=O)O |
134,253,880 | C[S+]([O-])c1ccc(C(CO)NC(=O)c2ccc3c(n2)OCCN3c2cc(C3CC3)nc(C3CC3)c2)cc1 |
118,394,444 | C=Cc1ccccc1SC1C(=O)CC(c2ccsc2)(c2cccc(Oc3ccc(F)cc3)n2)N(C)C1=O |
136,040,292 | Oc1ccc(-c2noc([C@H]3CCCO3)n2)cc1 |
87,313,142 | C=C(C)C(=O)N(C)C(C)CC |
166,895,083 | NC(=O)CN1CCN(CC(N)=O)CCN(CC(N)=O)C(Cc2ccc(NC(=S)CCCCCC(=O)NCc3ccc(C(=O)NCc4ccc(Br)nc4)cc3)cc2)CN(CC(N)=O)CC1 |
83,694,312 | CCN1CC(=O)CCC1=O |
22,317,969 | Cc1cc(-c2cccc(C(=O)CC(=O)Nc3cc(C(F)(F)F)c(OCC(F)(F)F)cc3NC(=O)O)c2)cc(COC2CCCCO2)n1 |
21,046,824 | CSCCC(CO)NC(=O)c1ccc(Cc2cc3c(cc2C)C(C)(C)CCC3(C)C)o1 |
126,217,156 | Cc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c(C)n1NC(=O)c1ccccc1 |
161,660,128 | O=C1Cc2cc(Cl)ccc2C(=O)N(CC2CCC(C(=O)N3CCCc4cccnc43)CC2)[C@@H]1Cc1ccccn1 |
168,277,305 | OC[C@H]1Cc2ccc(Cl)cc2[C@H](c2ccccc2)N1 |
135,869,177 | C=CCNC(=S)N/N=C/c1ccc2c(c1)[n+]([O-])c(C)c(C)[n+]2[O-] |
169,141,229 | COCc1cn2c(Nc3cc([C@@H]4CC[C@H](OC(=O)NC56CC(C5)C6)[C@H]4F)[nH]n3)nc(C#N)cc2n1 |
144,660,508 | CC.CC.CC1=CC(c2ccc(C)cc2)=CCC1.Cc1ccc(-c2ccc(B3c4ccccc4-c4c3ccc3c5c(oc43)CCC=C5)cc2)cc1.Cc1ccc2c(c1)C(C)(C)C1C=CC=CC21 |
140,701,354 | CNC(=O)O[C@H]1[C@H](O)[C@H](O)[C@@H](C(O)(COCCN)C2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)O[C@@H]1CO |
95,824,754 | Cc1cn[nH]c1[C@H]1CCCN1C(=O)C1CCN(C)CC1 |
117,932,446 | Nc1c(-c2nn[nH]n2)sc2c1cnc1cc(CO)c(CO)cc12 |
97,475,658 | CCC(=O)N1CC[C@H](OCc2ccccn2)[C@@H](Cc2ccccc2)C1 |
67,620,423 | Cc1cc(-c2ccc(S(C)(=O)=O)cc2)c(C)c(-c2coc(Cc3ccccc3)n2)c1 |
66,990,534 | CCC(=O)OCO[C@@H]1[C@@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]2O[C@H]1n1ccc(=O)[nH]c1=O |
160,069,852 | CB1OC(c2ccccc2)(c2ccccc2)[C@H]2CCCN12.COC(=O)c1ccc(CCCN2C(=O)C(F)(F)C[C@@H]2/C=C/C(=O)[C@H](C)CCCc2ccccc2)s1.COC(=O)c1ccc(CCCN2C(=O)C(F)(F)C[C@@H]2/C=C/[C@@H](O)[C@H](C)CCCc2ccccc2)s1.[B]1Oc2ccccc2O1 |
25,289,534 | O=C(C#Cc1ccccc1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccn1 |
159,936,308 | C=C1CN(CC2CCCN2CC(=O)NCCCC(=O)NCCCC(=O)O)CCN1C.CCCC.CCCC.CCCC.CCCC.CCCC.CCCC.CCCC.CN1CCN(CC2CCCN2CC(=O)NCCCC(=O)NCCCC(=O)O)CC1.CN1CCN(CC2CCCN2CC(=O)NCCCC(=O)NCCCC(=O)O)CC1.CN1CCN(CC2CCCN2CC(=O)NCCCC(=O)NCCCC(=O)O)CC1.CN1CCN(CC2CCCN2CC(=O)NCCCC(=O)NCCCC(=O)O)CC1.CN1CCN(CC2CCCN2CC(=O)NCCCC(=O)NCCCC(=O)O)CC1.CN1CCN(CC2CCC... |
153,527,709 | O=C(O)c1cccc(C(=O)NOC2CCCCO2)c1 |
12,842,147 | COc1cccc(/C=C/C(=O)CCN2CCOCC2)c1 |
46,367,559 | CCc1cccc(C)c1NC(=O)Cn1c(=O)c(-c2cc(C)ccc2NC(C)=O)nc2ccccc21 |
87,325,099 | N#C/N=C1\c2ccccc2C(=O)N1C1C2CC3CC1CC(O)(C3)C2 |
166,678,152 | C[C@H](CC(=O)NCc1ccccc1)C1CC[C@H]2C3CCC4C[C@H](O)CCC4(C)[C@H]3CCC12C |
60,004,613 | CC(C)C[C@@H]1CC[C@H](O)[C@H](C)C1 |
141,950,415 | CNS(=O)(=O)c1cccnc1.CNSc1ccccc1.CNSc1cn(C)cn1 |
68,402,302 | COc1ccc(NC(=O)c2cnc([C@@H](C)NC(=O)c3ncnc4c3CCC(=O)N4)s2)cc1CF |
144,322,866 | O=C(c1cnc2ccc(-c3cc(O)c(O)c(F)c3)cc2c1NCC1CCCCC1)C1CC1 |
99,947,309 | Cc1ncc(CN(C)[C@H](C)c2nccs2)n1C |
154,167,267 | O=C(NC(C(=O)O)c1ccccc1O)c1ccccc1 |
87,057,860 | CC(CCc1ccc(-c2ccc(F)cc2)c(O)c1)(C(=O)NO)S(C)(=O)=O |
100,850,263 | CC(C)N(C)CC(=O)NCc1ccc(N2CCC[C@@H](C(N)=O)C2)cc1 |
153,895,712 | CC1NC(CF)C(C)(C(=O)O)C(c2c(F)ccc(Cl)c2C(F)(F)F)C1(CC(C)(C)C)C(=O)O |
77,141,326 | CC1COCCN1c1nc2c(c(-c3ccc(NC(=O)NC4CC4)cc3)n1)CN(C(=O)C1CCCN1)C2 |
53,506,690 | COc1ccc(CCCNC(=O)N2CCC(CC(N)=O)CC2)cc1 |
70,188,964 | CB1OCC(c2ccccc2)O1 |
26,158,972 | O=C(Nc1cccc(C(=O)Nc2ccc(F)cc2)c1)c1cccnc1 |
142,658,596 | COc1ccc(CN(O)[C@@]2(O)[C@H](O)[C@@H](CO)O[C@]2(O)n2cc(Cc3ccccc3F)c(=O)[nH]c2=O)cc1 |
5,356,532 | CCC/C=C1/CCCCC1=O |
139,569,288 | Cc1cccc(-c2[nH]c(CN(I)C3c4ccccc4CC3O)nc2-c2ccc3ncnn3c2)n1 |
143,302,923 | C=C/C(F)=C(/C=C\c1c(NC=O)nc(C)nc1-c1cc(C(C)N)cc(F)c1C)C(\F)=C/C |
154,091,994 | C=C[SiH](CC)N([Si](C)(C)C)[Si](C)(C)C |
7,106,834 | Cc1ccc2cc(C)c(S[C@H](C)C(=O)Nc3cccc4ccccc34)nc2c1 |
166,824,821 | C=C/C(=C\C=C(/CCC)C1(O)CCNCC1)c1cnc2c(-c3ccc(SN)c4ccccc34)cnn2c1 |
89,616,310 | CCCCCc1ccccc1C(C)OS(=O)(=O)O |
22,843,428 | CC(C)(C)OC(=O)N[C@H](CC1CCCCC1)[C@H](O)c1ccco1 |
125,832,884 | CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCC)c(=O)n2[C@H]1c1ccccc1Cl |
9,541,046 | O=C1/C(=C\c2cccs2)S[C@@]2(SC(/C=C/c3ccccc3)=NN2c2ccccc2)N1c1ccccc1 |
15,593,403 | COc1ccc([C@H]2Sc3cc(Cl)ccc3NC(=O)[C@@H]2O)cc1 |
164,626,841 | CCOC(=O)c1ccc(/N=N/N(C)C(=O)CCc2ccc(O)cc2)cc1 |
92,319,933 | Cc1cc(C)cc(NC(=O)c2cn3c4c(ccc(Cl)c4c2=O)O[C@H](C)C3)c1 |
690,858 | O=C(O)[C@H]1CC=CC[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 |
5,393,985 | O=C(N/N=C\c1cccc(Cl)c1Cl)c1ccncc1 |
126,481,215 | CCCN1C(=O)CCc2cc(NP(=O)(Cc3ccc(C)cc3C)OCC)ccc21 |
114,872,201 | CC1NC(c2ccccc2)COC1c1cccc(F)c1 |
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