CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
176,015 | CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1 |
176,158 | Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21 |
177,728 | COC(=O)C1Cc2c([nH]c3ccccc23)CN1 |
180,540 | C[C@@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1 |
180,933 | O=C1C=CC(=O)c2c1ccc1c2ccc2ccccc21 |
184,196 | CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 |
184,820 | CCCNC[C@H](O)COc1ccccc1C(=O)CCc1ccccc1 |
204,149 | c1ccc(-c2cn3cccnc3n2)cc1 |
206,184 | Cc1nc2scc(-c3ccccc3)c2c(=O)n1N |
207,582 | Cc1cc(=O)oc2cc3c(cc12)OCCO3 |
219,352 | O=C(O)CCC(NC(=O)OCc1ccccc1)C(=O)O |
220,284 | Cc1cc(O)c(-c2cc(O)c(C)cc2O)cc1O |
223,821 | COc1ccc2oc(=O)cc(C)c2c1 |
223,824 | O=C1OCc2cccc3cccc1c23 |
223,910 | COC(=O)CSc1ccccc1C(=O)OC |
223,918 | O=C(O)C(=Cc1ccc(-c2ccccc2)cc1)C(=O)O |
224,913 | O=S(=O)(NCCO)c1ccc([Sb](=O)(O)O)cc1 |
226,105 | O=C(O)C[S+]([O-])c1ccc2c3c(cccc13)C(=O)c1ccccc1-2 |
229,815 | CCCc1cc(COC)c(C#N)c(=O)[nH]1 |
230,754 | O=c1c2ccccc2nc2sc3ccccc3n12 |
231,116 | Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(N)cc4)c(S(=O)(=O)O)c3)sc2c1 |
231,587 | O=c1[nH]c(-c2ccccc2)c(-c2ccccc2)[nH]1 |
231,919 | CCOC(=O)c1[nH]c(=O)c2ccccc2c1O |
236,275 | c1coc(-c2nc3ccccc3nc2-c2ccco2)c1 |
237,975 | Cc1ncn(-c2ccccc2O)c1C |
238,492 | c1ccc2nc(N3CCCC3)c(N3CCCC3)nc2c1 |
239,932 | CN(C)CCCNc1c2c(nc3ccc(Cl)cc13)CCCC2 |
240,466 | COc1ccc2cc(C(=O)CCC(=O)O)ccc2c1 |
240,945 | COc1ccc(NCc2c(O)ccc3ccccc23)cc1 |
241,183 | O=c1ccnc(SCc2ccc(Cl)cc2)[nH]1 |
241,841 | Nc1cc(C(=O)O)[nH]c(=O)n1 |
242,225 | Cc1cc(C)c2c(SCc3ccc(Cl)cc3Cl)nc(N)nc2n1 |
243,964 | Cc1cc2c(SCc3ccccc3Cl)nc(N)nc2nc1C |
243,973 | Nc1nc(-c2cccs2)cs1 |
245,746 | c1ccc2cc(NCNc3ccc4ccccc4c3)ccc2c1 |
247,616 | Cn1c(=O)c2c(nc(C(=N)SCC(=O)O)n2C)n(C)c1=O |
251,141 | c1csc(-c2cnc3ccccc3n2)c1 |
251,365 | c1csc(-c2ccc3ccccc3n2)c1 |
252,683 | O=C(Nc1ccc2oc(=O)c(C(=O)O)cc2c1)Oc1ccccc1 |
253,078 | c1cc(-c2sc(-c3ccncc3)c(-c3ccncc3)c2-c2ccncc2)ccn1 |
254,340 | O=c1c(O)c(-c2cccs2)oc2ccccc12 |
254,476 | O=C(CN1C(=O)c2ccccc2C1=O)NC1(C(=O)O)CCCC1 |
254,860 | Clc1ccc(CN2CCCN(Cc3ccc(Cl)cc3)C2c2cc3ccccc3c3ccccc23)cc1 |
255,081 | CN(C)c1ncc(C(=O)O)cn1 |
258,849 | O=C(Nc1cccc2ccccc12)N1CCN(c2ccccc2)CC1 |
263,534 | CC(C)=CCC1=C(OCC(=O)O)C(=O)c2ccccc2C1=O |
265,479 | C(=N/c1cnc2ccccc2c1)\c1ccc2ccccc2n1 |
266,800 | O=C(O)CCNc1ccccc1C(=O)O |
266,881 | Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccc(C)c(C)c2)cc1 |
267,103 | Cn1c(=O)c2[nH]c(CS(=O)(=O)Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4C)nc2n(C)c1=O |
268,954 | Cc1cc(Cl)nc2ccc(Cc3ccc4nc(Cl)cc(C)c4c3)cc12 |
269,325 | Cc1nc(N)nc2ccccc12 |
270,355 | Oc1ccc(Cl)cc1/C=N/c1cnc2ccccc2c1 |
270,475 | CC(=O)n1c(COS(C)(=O)=O)nc2ccccc21 |
271,891 | Nc1nc(N)c2nn(-c3ccc(C(=O)O)cc3)nc2n1 |
272,344 | O=C(O)c1c(-c2nccc3ccccc23)[nH]c(-c2ccccc2)c1S(=O)(=O)O |
272,651 | O=C1C(=O)c2ccccc2C(O)=C1C(CCc1ccccc1)C1=C(O)c2ccccc2C(=O)C1=O |
272,662 | Nc1nc(N)c(/N=N/c2ccc(C(=O)O)c(O)c2)c(N)n1 |
273,497 | CC(C)Oc1cc(O)c2c(c1)OCC=C2CCC(=O)O |
274,104 | O=C(O)c1c(Br)c(Br)c(Br)c(Br)c1C1c2ccc(O)cc2Oc2cc(O)ccc21 |
274,127 | O=C(O)CCc1c2ccc(=O)c(O)c-2oc2c(O)c(O)ccc12 |
276,750 | CCOC(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)F)cc3)cc(=O)c2c1 |
278,672 | O=C1c2ccccc2C(=O)c2c(NC3CCCCC3)ccc(Nc3ccc(S(=O)(=O)O)cc3)c21 |
279,876 | O=C(Nc1cccc(C(F)(F)F)c1)c1cccnc1 |
281,451 | O=C(O)c1cc(-c2ccc3cc4c(cc3c2)OCO4)nc2ccccc12 |
282,667 | O=C(O)c1cc(-c2ccc(-c3ccccc3)cc2)nc2cc3ccccc3cc12 |
282,670 | CC(=O)Nc1ccc(-c2cc(C(=O)O)c3cc4ccccc4cc3n2)cc1 |
283,211 | Clc1ccccc1NN(Cc1ccncc1)c1ccccc1Cl |
286,039 | COc1ccc2nc(NCN3C(=O)c4ccccc4C3=O)sc2c1 |
287,682 | CN(C)CCCc1c2ccccc2nc2ccc(Cl)cc12 |
290,219 | Cc1oc2ncnc(N)c2c1C |
291,812 | CCOC(=O)c1sc(NC(C)=O)c(C(=O)OCC)c1C |
294,062 | CC1=CC(C)(C)Nc2ccc(C)cc21 |
295,450 | O=C1c2ccccc2S(=O)(=O)N1CC(O)COc1ccc(Cl)cc1 |
296,473 | FC(F)(F)c1nc2nc(Cl)c(Cl)nc2n1CCCN1CCOCC1 |
296,474 | CCOC(=O)Cn1c(C(F)(F)F)nc2nc(Cl)c(Cl)nc21 |
298,107 | CN(C)CCOc1ccccc1Cc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O |
298,474 | CCOCc1cc(C)[nH]c(=O)c1C#N |
299,857 | COC(=O)C1=CNC=C(C(=O)OC)C1c1ccccc1Cl |
300,570 | O=C1NC(c2ccccc2Cl)Nc2ccccc21 |
300,571 | Cc1ccc(C2NC(=O)c3ccccc3N2)s1 |
307,181 | CN(C(=O)c1ccncc1)c1ccccc1 |
313,103 | COc1ccccc1NC(=O)c1ccccc1SC |
317,657 | Cc1cc(=O)oc2c(OS(C)(=O)=O)c(OS(C)(=O)=O)ccc12 |
319,734 | c1ccc(-c2cnn3nnnc3n2)cc1 |
328,773 | CCN(CC)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O |
333,984 | Cc1cc(=O)[nH]c2c(C)c(N)ccc12 |
334,780 | Cn1c(=O)c2nncnc2n(C)c1=O |
340,848 | CN1CCc2nc(N)nc(-c3nc(N)nc4c3CN(C)CC4)c2C1 |
341,306 | COC(=O)c1cc(-c2ccc3ccccc3c2)[nH]c(=O)c1C#N |
341,872 | Cc1cc(=O)[nH]c2cc3oc4ccccc4c3cc12 |
353,825 | Cn1c(-c2ccc3c(c2)OCO3)cc(=O)c2ccccc21 |
356,261 | COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(NC(C)=O)cc1 |
363,669 | CC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)O |
368,090 | CN(C)CCCn1c2c3ccccc3ccc2c2oc(=O)c3ccccc3c21 |
378,227 | COc1ccc2[nH]c3c(c2c1)CCn1c-3nc2ccccc2c1=O |
379,416 | CN(C)/C=N/c1c(Br)cc(Br)c2nonc12 |
380,629 | c1ccc2nc3c(nc2c1)sc1nc2ccccc2n13 |
387,119 | O=[N+]([O-])c1ccc2ncccc2c1CCc1c([N+](=O)[O-])ccc2ncccc12 |
387,726 | N#CC1=C(N)N(c2ccccc2)C(c2ccccc2)C1(C#N)C#N |
Subsets and Splits