CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
157,898,563 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)C(N)(CCCN)C(F)F)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CC1=C(C)/C(=C/c2ccc([S+](C)[O-])cc2)c2ccc(F)cc21)OC(=O)CC1=C(C)/C(=C/c2ccc([S+](C)[O-])cc2)c2ccc(F)cc21.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CC1=C(C)/... |
27,372,128 | COc1ccc(NC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4ccccc4)c(=O)c32)cc1OC |
118,213,844 | CNC(=O)c1ccc(N[C@]2(C(=O)OC)CCOC2)cc1F |
167,002,600 | CC(C)CC(C)(C)C#CC(C)(N)CC(C)C |
60,123,602 | [H]/N=C(\N)CCNC(C)C |
143,436,790 | CCC1OC2CCC(C)CC2C1(C)C(C)C |
123,211,540 | [H]/N=C(\C)c1ccc(C)cc1OCCC |
158,504,600 | CN1CCN(C(=O)c2cccc(S(=O)(=O)Cc3ccc(NC(=O)NCc4cccnc4)cc3)c2)CC1 |
137,205,122 | O=C(NNCl)c1cc(-c2ccc(-c3ccc(F)cc3)cc2)nc2cc[n+]([O-])cc12 |
60,145,632 | O=C(Nc1cc(Cl)ccc1Cl)NS(=O)(=O)c1ccc(OCCN2CCCC2)cc1 |
145,484,309 | CCCCCN(CC(O)C(Cc1ccccc1)NC(=O)OCCNC(=O)C(Cl)Cl)Oc1cccc(OC)c1 |
47,005,168 | Cc1ccc(-c2cc(C(=O)Nc3nnc(-c4ccco4)o3)c3ccccc3n2)c(C)c1 |
136,658,146 | Nc1ccc(O)c(-c2nc3c(ccc4ccccc43)o2)c1 |
53,630,189 | CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)n(-c2ccc(N)cc2)n1 |
58,311,733 | CONC(=O)C1CN(C(C)(C)C)CCN1 |
26,466,329 | Cc1nc(C(=O)N[C@H]2CCCC[C@H]2C)nn1-c1ccc(F)cc1 |
137,029,029 | C=C(C)[C@H]1O[C@@H]2S/C(=N\C)N[C@@H]2[C@@H](ON)[C@@H]1O |
154,089,912 | Nc1cccc(NCc2cc(N)ccc2O)c1 |
2,944,653 | C=CCn1c(SCc2c(Cl)cccc2[N+](=O)[O-])nc2ccccc2c1=O |
88,032,873 | CCCCCCCCCCCCCCCC[N+](C)(C)C.[O-][Cl+2]([O-])[O-] |
154,635,815 | COc1cc2c(cc1-c1cnc(N3CCC(CO)CC3)s1)CC(C(C)(C)C)n1cc(C(=O)O)c(=O)cc1-2 |
122,465,882 | c1ccc(-c2cc(-c3cccc(-n4c5ccccc5c5ccc6ccc7oc8ccccc8c7c6c54)c3)nc(-c3ccccc3)n2)cc1 |
25,264,762 | CC(C)CC1=CC(=O)N([C@@H](C)c2ccccc2)C1 |
74,105,587 | [H]/N=C(\N)c1ccc(OCc2cccc(COc3ccc(C(C)(C)c4ccc(OC5OC(C(=O)O)C(O)C(O)C5O)cc4)cc3)c2)cc1 |
87,881,320 | CCCCOC(CCC)C(C)C(O)/C(=N/O)c1ccccc1 |
144,471,007 | CN1CC(O)(c2ccccc2)C1.COc1cc(NSc2cccc3cccnc23)ccc1C=O |
22,648,192 | CC(C)(C)N1CC=C(c2cc(-c3ccc(F)cc3)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1 |
137,480,797 | N[C@H]1COc2nc(Cl)ccc2C1 |
145,531,365 | COC(=O)COc1ccc(CCCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C(C)C)cc1C |
100,043,711 | CC[C@H](Oc1ccccc1F)C(=O)NCc1ccc(OC)c(OC)c1OC |
125,029 | O=C1COC(=O)N1CCc1cccs1 |
71,554,274 | NC(CCCCB(O)O)(C(=O)O)[C@@H]1CC[C@H](NCc2ccc(-c3ccccc3)cc2)C1 |
139,328,727 | OC(c1ccc(-c2noc(C(F)(F)F)n2)cc1)c1ccc(F)cc1F |
143,398,649 | CC.CCNc1ccc(C(F)(F)F)cc1 |
137,474,891 | CC(C)CC12CC(C(F)F)(C1)C2 |
18,456,286 | O=C(COc1cccc2ccccc12)N1CCN(C2CCCC2)CC1 |
125,095,665 | CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O |
145,509,596 | COc1cccc(C/C(=C/N)SC(C)C)c1 |
92,653,177 | COc1cc2c(cc1OC)[C@H](C(=O)N[C@H]1CCCc3ccccc31)[C@H]1c3ccccc3CCN1C2=O |
70,591,685 | O=C(CCBr)C1C2=C(C=CC1C1CCCCC1)CCN2 |
51,348,609 | Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1C(O)c1cn(Cc2ccc(Cl)c(Cl)c2)nn1 |
121,278,362 | CC(CO)COCCN(C)c1ccc(/C=C/c2ccc(=O)[nH]c2)cc1 |
126,636,313 | COc1ccc2c(n1)CC(=O)Cc1c-2cccc1N(C)/N=C\c1cc(C(C)(C)C)cc(F)c1C=O |
53,695,619 | OC(CN1CCCc2ccccc21)c1ccccc1 |
160,908,087 | COC(=O)c1ccccc1S(=O)(=O)Cl.Nc1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12 |
156,373,305 | CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC(CCCOC(=O)CCCCCO[N+](=O)[O-])C4)ccc3OCC)nc12 |
162,127,514 | C.CCC.CCC.CCC(=O)N1Cc2ccccc2CC1CC |
89,750,482 | CCC1=C(c2ccccc2)C(C)N=CN1 |
60,207,299 | O=CCc1cc([N+](=O)[O-])c(Sc2ccc(Cl)cc2Cl)s1 |
141,742,181 | N#Cc1ccc(CN(N)C(N)=S)cc1C#N |
163,884,712 | Fc1cc(Cl)cc(F)c1-c1cc(SC2CCCCC2)c2c(c1)[C@@H]1CNCCC1O2 |
91,784,808 | Cc1noc(C)c1CO[C@@H]1COCC[C@H]1NC(=O)c1cc2sccc2[nH]1 |
703,345 | C[C@H]1CN=C(Nc2ccccc2F)S1 |
153,741,948 | O=C(O)CCCCC(=O)OCC12CCCCC1O2 |
144,231,985 | Cn1nnnc1-c1ccc(NC(=O)[C@@H]2NC(CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)C2c2cccc(Cl)c2F)cc1 |
126,759,222 | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O |
153,606,634 | Fc1ccc(OC2CCCCn3nc(Br)nc32)cc1 |
157,920,151 | CC(=O)CC(=O)CCCCC(N)C(=O)O.CC(=O)CNCCCCC(N)C(=O)O.CC(=O)COCCCCC(N)C(=O)O.CC(=O)CSCCCCC(N)C(=O)O |
68,854,006 | NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(n2c(=O)[nH]c3cccnc32)CC1)C(=O)N1CCN(c2ccncc2)CC1 |
96,562,313 | Cc1cnc(C(C)(C)NC(=O)NC[C@@H]2COc3ccccc3C2)s1 |
142,904,520 | C=C(/C=C\C=C/COC)/C(Br)=C(\NC(=O)c1ccncc1)C(=O)N1CCCCC1 |
156,074,068 | C[C@H](N)C1OCCc2c(F)cccc21 |
140,880,879 | NCCS(=O)(=O)c1ccc2c(-n3nnc(-c4ccccc4S(N)(=O)=O)n3)cccc2n1 |
159,656,547 | BrB(Br)Br.CCC(=O)NC1CCCCc2c1c1c(OCC(=O)O)cccc1n2Cc1ccccc1.CCC(=O)NC1CCCCc2c1c1c(OCC(=O)O)cccc1n2Cc1ccccc1.COC(=O)CBr.COC(=O)COc1cccc2c1c1c(n2Cc2ccccc2)CCCCC1CCC(N)=O.COc1cccc2c1c1c(n2Cc2ccccc2)CCCCC1CCC(N)=O.NC(=O)CCC1CCCCc2c1c1c(O)cccc1n2Cc1ccccc1.O=COO |
169,633,798 | CC(C)N1CCC(Nc2cccc3c(CC(F)(F)F)c(C#CCNc4cc(F)c(N5CCOCC5)cc4OC(F)F)sc23)CC1 |
938,611 | CCN1CCN(c2oc(Cc3cccc4ccccc34)nc2C#N)CC1 |
50,898,125 | O=C(c1ccccc1Cl)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 |
125,711,676 | COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCSCc1ccc(Cl)cc1 |
18,763,701 | O=C(O)Cc1ccc(OCCNCC(O)c2ccc3nnnn3c2)cc1 |
25,999,199 | COc1ccc(S(=O)(=O)N[C@@H](C)[C@H]2CCCO2)cc1OC |
59,238,763 | c1nn(CCN2CCOCC2)cc1-c1c[nH]c2ncc(C3CCC(N4CCOCC4)CC3)cc12 |
124,829,704 | Cc1ccc2c(CN(C[C@@H](C)O)[C@H](C)CO)cc(=O)oc2c1C |
164,069,601 | CC.CC.CC(C)(C)C.CC(C)(C)c1ccc(C(F)(F)F)cn1.CC(F)(F)F.[W] |
54,456,656 | CC(C)(C)NC(=O)OC1SCN(c2cccc(F)c2)C1=O |
155,571,307 | CC=C(C)C(/N=C(\CC)OC)c1cc(CC(=O)O)cc(NC(=O)c2cccc(OC)c2)c1.[H][H] |
51,444,536 | CCc1cccc2c1NC(=O)[C@@]21N2CCC[C@@H]2[C@@H](C(=O)c2ccc3ccccc3c2)[C@]12C(=O)Nc1ccccc12 |
15,069,423 | CN[C@@H]1CCc2ccccc2[C@H]1c1cccc(OC)c1 |
12,741,951 | C=CC=C(C(=O)OCC)C(=O)OCC |
118,958,442 | CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)C(C)CC#N)C1=O |
44,346,556 | Cc1cc(S(=O)(=O)C2=NC(Nc3ccccc3)NN2)c(SSc2cc(Cl)c(C)cc2S(=O)(=O)C2=NC(Nc3ccccc3)NN2)cc1Cl |
169,618,166 | Clc1ccc(-c2ccc3c(c2)-c2ccccc2Cc2ccccc2Sc2ccccc2C3)c2ccccc12 |
157,802,082 | C.C.C.C.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)Oc1c(COC4CCCCC4)cc(C)cc1COC1CCCCC1)(C3)C2.CCC(C)(F)C(=O)OC12CC3CC(CC(OCc4cc5ccoc5cc4COc4c(COC)cc(COC)cc4COC)(C3)C1)C2.CCC(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCc1cc(COC)c(O)c(COC)c1)(C3)C2 |
89,781,843 | C[C@]12CC[C@@H]3c4cc(O)c(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)CC(=O)O |
162,715,532 | CC(C)Cc1ccc(C2=CC(=Cc3ccsc3)C(=O)N2)cc1 |
129,355,211 | Cc1cc(C)nc(O[C@H]2CCN(C(=O)NCc3cccs3)C2)n1 |
118,658,660 | CCn1c(=O)n(CCCOC)c(=O)c2cc(NC(=O)CC(C)CC(=O)Nc3ccc(C#N)c(Cl)c3)ccc21 |
892,524 | CCNC(=O)c1cc(Cl)ccc1NC(=O)c1ccco1 |
143,005,246 | C/C=C(\CN(C)C)c1cc(F)ccc1F.CC.CCCN[C@H](CF)CCNCO.Cc1ccccc1 |
94,029,324 | Cc1c([C@@H](C)NC(=O)NCCN2CCc3ccccc3C2)cnn1C |
4,872,226 | CC(=Nc1nn2/c(=N/c3ccc(Cl)cc3[N+](=O)[O-])cc(C)nc2s1)c1ccc(Br)cc1 |
141,961,932 | CC.Cc1cc(CNc2nnc(N3CCC(O)CC3)c3ccc(C#N)cc23)ccc1O |
87,544,224 | N/C(CCN1CC(c2cccc(C(F)(F)F)c2)N(c2ccc(Cl)cc2)C1=O)=N\OC(=O)C1CCCCC1 |
143,747,535 | COc1ccc(CCCCc2csc(-c3ccc4cnccc4c3)n2)cc1 |
138,672,435 | COCCOCOc1ccc2c(c1)[C@@]1(C)CCCCC[C@@H](C2)[C@@H]1N |
135,282,145 | CCc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C(F)(F)F)c2)ncn1 |
140,279,126 | CN(C)C(=O)c1cnc(C#N)c(SC2CC2)c1 |
124,333,077 | O=C(NCCO)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1 |
143,905,856 | Cc1ccccc1N(c1ccccc1)c1ccc2c(c1)oc1cc3c(cc12)oc1cc(-n2c4ccccc4c4ccccc42)ccc13 |
162,390,937 | CS(=O)(=O)C[C@H](N)Cc1sc2c(NCc3ccco3)cc(Cl)nc2c1Cl |
140,215,721 | Cc1ccc(CNC(=O)c2ccc(-c3ccccc3)c(-c3ccccc3)c2)cn1 |
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