CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
141,038,556 | C=CN(C)C(=O)/N=C/C |
58,740,258 | COc1ccc(-c2nc(-c3cc(C(=O)NC4CCCCC4)c(C)n3C3CCCCC3)cs2)cc1 |
69,717,108 | COc1ccc(CCCCCCCCC(CO)(CO)NC(=O)OC(C)(C)C)cc1 |
70,553,768 | CCCCCOC[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 |
97,286,248 | C[C@H](O)CNC(=O)c1ccc2oc(-c3ccc(C(F)(F)F)cc3)nc2c1 |
146,605,000 | CN(C(=O)OCc1cc(Cl)cc(Cl)c1)C1CCc2ccc(C3=CCN(CC(=O)N(C)S(C)(=O)=O)CC3)cc21 |
169,860,420 | COc1ccccc1S(=O)(=O)Nc1noc2cc(Sc3nccs3)cc(OC)c12 |
137,351,297 | Cc1cc(-n2nnc(CO)n2)ccc1C#N |
89,456,940 | Cn1ncc(NC(=O)c2nc(-c3ccccc3F)sc2N)c1N1CC[C@@H](N)[C@H](F)CC1 |
59,100,967 | CC(C)CC(N[C@@H](Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)C(=O)O)C(=O)O |
54,583,596 | COc1cc2c(cc1OC)C1C[C@@H](O)C(CC3CCC3)CN1CC2 |
89,777,404 | Cc1nnc2sc(C(=O)N3C[C@@H]4C[C@@H]3CN4C(=O)Oc3ccccc3)c(N)c2c1C |
118,115,666 | CCCS(=O)(=O)Nc1ccc(F)c(Nc2ncnc3ccc(-n4ccnc4)cc23)c1F |
99,903,804 | O=C(COc1ccccc1)N1CCS[C@H](c2ccccc2)CC1 |
138,473,770 | Cc1cc(C(=O)N2CCCC(c3ccccc3)C2)ccc1OCC(C)(C)CO |
160,382,171 | O=C(Cl)c1cc(-c2ccccc2F)no1.O=C(O)c1cc(-c2ccccc2F)no1 |
58,439,294 | NC(=O)C1CCC(Oc2ccc3c(c2)c(=O)ncn3Cc2c(F)cc(F)cc2F)CC1 |
29,185,413 | CCc1nc(CN2CCC[C@H](N(C)CCc3ccc(OC)c(OC)c3)C2)c(C)[nH]1 |
136,815,765 | C=C(C)Cn1c(SCC(=O)N/N=C\c2cc(Br)ccc2O)nnc1-c1ccc(Br)cc1 |
70,460,322 | CC(C)(CCOc1ccc(Cl)cc1)C(=O)Cn1ccnc1 |
92,759,296 | C[C@@H]1CN(CCOc2ccccc2)[C@H](C)CN1CCO |
170,756,844 | CC.CC.CC(=O)NCCO.CCCCCCCCCCCCCCCCCC |
89,041,408 | CI(C)(C)(F)C#N |
166,499,197 | C[Si](C)(C)c1cnc(-c2ccccc2)cc1CC1CC2CCC1CC2.Cc1cc(C)c(-n2c(-c3ccc4oc5nc(C)ccc5c4c3)nc3cnc(C)cc32)c(C)c1.[Ir] |
58,579,735 | OCCc1ccc(Nc2nccc(Nc3cc(C4CCCCC4)[nH]n3)n2)cc1 |
45,111,430 | Clc1ccc(-c2nn(CC3CCOCC3)c3ccncc23)cc1 |
134,199,738 | Cc1cc(Oc2ncc(C(=O)N[C@H](C)C(=O)N3[C@H](c4cccc(Cl)c4)CC[C@@H]3C(C)(C)C#N)cc2C)c(=O)[nH]n1 |
19,023,953 | CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(C(=O)Nc1ccc3ccccc3c1)O2 |
59,249,476 | CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCCCNS(N)(=O)=O)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F |
143,614,679 | [H]/N=C(C(=C\Nc1ccccc1)/C(=O)NCCNC(=O)C1CCCN(CCC)C1)\C(F)(F)F |
137,407,908 | COCc1nn2c(CN3CC(CC(C)(F)F)OC3=O)c(C(F)(F)F)nc2s1 |
166,905,000 | CNCCCCCCOc1ccc(/C=C/c2ccc(NC)cc2)cc1 |
140,445,015 | COC(=O)C1C2CC[C@H](C[C@@H]1C1CC(F)CC(F)C1)N2 |
124,505,146 | NC(=O)C[C@@H]1CN(Cc2ccccc2)CCO1 |
24,985,795 | COc1ccc(Oc2ccccc2CCC(=O)N2CCNC[C@H]2Cc2ccccc2)c(CNC(C)=O)c1 |
144,021,023 | CCC/C(C#N)=C(\NC)SCC(=O)Nc1ccc(OC)cc1 |
100,539,451 | O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1 |
125,420,239 | COC(=O)C1(CNC(=O)c2ccccc2S(=O)(=O)C(F)F)CC1 |
124,394,515 | CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(Br)c(Cl)c1OCC#N |
70,573,079 | COCCCCC(C)C(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O |
49,834,029 | COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(C)cc2)c(F)c1 |
95,124,666 | CC(=O)c1ccc(CN2CCCC[C@H]2CN2CCOCC2)cc1 |
166,070,016 | Cc1cc(C=O)cc(-n2nccn2)c1 |
17,019,489 | CCc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2nnc(C(C)C)s2)n1C |
126,335,871 | COc1cc(/C=C2\SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1 |
18,520,969 | CC(C)CC(C)CCCC(C)OC(=O)OCC(N)C(=O)O.NC(CO)C(=O)O |
1,405,175 | COc1cc(OC)cc(C(=O)Nc2cc(-c3nc4ccccc4o3)ccc2OC)c1 |
141,042,162 | CC1C=CC=CC1(C)C(=O)[C@@](O)(C(=O)O)[C@H](O)C(=O)O |
141,188,022 | COC(=O)c1ccccc1Sc1ccnc(Cl)c1 |
59,527,544 | CCOC(=O)N1CCN(c2cccc(OCc3nc4ccccc4c(OCc4ccccc4)c3C)c2)CC1 |
169,215,321 | COc1ccc(CCNC2CC(NC(=O)Cc3cc(F)cc(Cl)c3)C2)cc1 |
135,930,605 | CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)COc1cccc(Cl)c1 |
162,078,587 | CCCCOc1ccc(NC(=O)Cc2cc(O)c3c(c2)[C@@H](C(=O)CC2C4CC5CC(C4)CC2C5)NC(=O)[C@H]2NC(=O)[C@H](CC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)CC(=O)[C@H](NC(=O)[C@H](CC)CC(C)C)[C@H](O)c5ccc(c(Cl)c5)Oc5cc4cc(c5OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)Oc4ccc(cc4Cl)[C@H]2O)c2ccc(O)c-3c2)cc1.CC[C@H](CC(C)C)C(=O)N[C@H]1C(=O)C[C@@H](CC(N)=O)C(=O)N[... |
164,547,285 | Cc1ncc(NC(=O)CCN2CCCC2(C)C)cc1N |
124,100,267 | Brc1ccc(-c2cc3c4cc5ccccc5cc4oc3c3ccccc23)cc1 |
6,884,093 | CC(C)(C)c1ccc2c(c1)O[C@H](C(=O)N/N=C/c1c(F)cccc1Cl)CO2 |
89,925,446 | COCCCn1nc(Br)c2c(I)cc(C(C)=O)cc21 |
95,286,080 | CCN(C(=O)[C@H](C)N[C@H](C)COC)c1ccccc1 |
98,048,087 | O=C1OC(O)=C(Cl)[C@@H]1Cl |
117,891,409 | C=COCOCCOP(O)OCCOC(=O)C=C |
42,564,980 | O=C(c1ccsc1)N1CC[C@]2(CCCN(Cc3ccc(F)cc3)C2=O)C1 |
25,133,417 | Cc1ccc(NC(=O)NCc2cccc(C#N)c2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 |
53,048,516 | CCOc1ccc(NC(=O)Cn2ncc(-c3ccc(OC)cc3)nc2=O)cc1 |
56,750,858 | COc1ccc(-c2nc(N)c(C#N)c(-c3ccc(C(N)=O)cc3)c2C)cc1 |
11,258 | CC1(c2ccc(F)cc2)SCCS1 |
41,188,812 | Cn1c(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)nnc1-c1cccnc1 |
92,282,842 | COc1ccccc1NC(=O)/C(=C/[C@H]1CC(=O)NC1=S)C(C)=O |
68,007,897 | CC(=O)OCC(=O)N1CCCC(CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1 |
50,746,483 | Nc1nonc1C(=O)N1CCN(C(=O)COc2ccccc2)CC1 |
154,331,970 | C[C@]12CCC(=O)C=C1C(F)C[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CF |
17,418,499 | CCc1ccc(CN(C)CCC(=O)Nc2sccc2C#N)cc1 |
11,122,331 | O=C1C(Br)=C(Br)C(=O)N1COCc1ccccc1 |
69,235,929 | COCC[N+]1(C)CC[N+](CCOC)(CCOC)CC1 |
118,456,770 | CCS(=O)(=O)N(C)c1c(Cl)ccc(C2=C(O)c3ncccc3C(C)(C)S2=S=O)c1Cl |
5,484,372 | C/C(=N/Nc1ccccc1)C(C)C |
168,994,146 | C=C/C(=C\C)c1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc1 |
140,832,113 | Cn1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(-c3cc(-c4ccccc4)cc(-c4cc(-c5ccccc5)c([Si](C)(C)C)cn4)c3)cccc21 |
68,286,314 | CCCc1cc(N2CC[C@H](NCc3ccc(N(C)C)cc3)C2)nc(Nc2cccc(C#N)c2)n1 |
100,778,112 | S=C(NC[C@@H]1CCCO1)Nc1nc(N2CCOCC2)cc(N2CCN(c3ccccc3)CC2)n1 |
140,827,956 | CCc1ccc(-c2c(C)ccc3c2oc2c4ccccc4ccc32)[n+](C)c1 |
138,468,077 | CC1C=C(c2ccc3ccccc3c2)C=CC1N(c1ccccc1)c1ccc(-c2ccc3c(c2)c2cc4ccccc4cc2n3-c2ccccc2)cc1 |
206,555 | CCCOc1cccc(C2(CCC)CCN(C)C2)c1 |
22,098,286 | [H]/N=C(\N)c1ccc(-c2cn(-c3ccc(CCC(=O)O)cc3)c(=O)n2-c2ccccc2)cc1 |
30,156,044 | COC(=O)c1c(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)sc2c1CCCC2 |
124,093,185 | CC(C)(C)c1ccc(-c2nc(NCCCO)n3[nH]c(=O)cc3n2)cc1 |
21,914,377 | Brc1ccc(OCc2cccs2)nc1 |
57,512,257 | CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)COCc2nc3ccccc3s2)c1 |
69,223,399 | CC(=O)Nc1cc(N2CCC(O)C2)ccc1/N=C1\C=N[N+](Cc2ccc(C)cc2)=C1N |
125,057,003 | Cc1cccc(CN(C(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1 |
95,903,598 | C[C@@H]1COc2ccccc2N1CCOCCO |
166,465,893 | C=CC(=O)N1CC[C@@H]1c1ccc(N2[C@H](C)[C@@H](CS(C)(=O)=O)C2(C)C)c2cnc(Nc3ccnc(N4CCC(C)(O)CC4)n3)cc12 |
26,005,187 | CCC(=O)c1ccc(OC[C@@H](O)CSc2nnnn2-c2c(C)cccc2C)cc1 |
39,358,305 | CC(C)Oc1ccccc1CNCc1ccccn1 |
71,134,954 | O=C1c2ccccc2C(=O)N1c1ccc(Oc2ccccc2)c(C(F)=C(F)F)c1 |
59,454,136 | CCOC(=O)C1CNCC1c1ccc(Br)cc1 |
70,050,980 | O=C(NCC(=O)N1CCC[C@H]1C(O)CSc1ccccc1)OCc1ccccc1 |
59,056,654 | O=C1[C@@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCCN1CC(=O)N1CC2CC2C1CN1CC=CC1 |
57,424,242 | C#Cc1ccc2c(c1)C(OCC)(OCC)CCC2N(C)C1CC1 |
146,204,198 | C[C@H](C(=O)Nc1ccc(F)cc1)C1CC2(NC(=O)OC(C)(C)C)CC1C2 |
5,269,211 | CCCCCCOc1ccc(-c2nc3sc(=Cc4cn(-c5ccccc5)nc4-c4ccc(OCCCC)c(F)c4)c(=O)n3n2)cc1 |
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