CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
85,781,231 | O=Cc1ccc(C(=O)Oc2cccc(O)c2)cc1 |
163,625,642 | C=N[C@]1(C)[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OCc2ccccc2)Oc2ccc(F)cc2)C[C@H]1n1ccc(=O)[nH]c1=O |
122,627,556 | Cn1nccc1S(=O)(=O)N1C[C@H](CNC(=O)C(C)(C)O)Oc2ccc(NC(=O)OC(C)(C)C(F)(F)F)cc21 |
167,242,104 | COc1ccc(Cn2c(=O)c3ccc4c5ccc6[nH]c(=O)n(Cc7ccc(OC)cc7OC)c7ccc(c8ccc(c2=O)c3c48)c5c67)c(OC)c1 |
153,619,832 | CCCC(NC(=O)c1cnc2c(N3CCc4cc(Cl)ccc43)nccc2c1N(C)C)c1ccccc1C |
121,266,009 | N/C=C\C(=C/N)c1ccc2ncnc(N)c2c1 |
59,542,958 | COC(=O)c1cc2cc(OC(F)(F)F)cc([N+](=O)[O-])c2[nH]1 |
158,788,531 | C.C.C.C.C.C.C.C.C.C.CC(C)(C)C1=CN=[N+]2CCCC12.CC(C)(C)C1=NN=[N+]2CCCC12.CC(C)(C)c1cnn2ccccc12.CC(C)(C)c1nnc2ccccn12.CC(C)(C)c1nnc2n1C(CO)CC2.CC(C)(C)c1nnc2n1CCC2.CC(C)(C)c1nnn2ccccc12.CC1CCc2nnc(C(C)(C)C)n21.CN1CCn2c(nnc2C(C)(C)C)C1 |
12,712,553 | CCOP(=O)(OCC)ONC(C)(C)C |
100,716,010 | COc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(-c2cccc(F)c2)c1C |
87,086,281 | COc1ccc(C(=O)c2cc(C=O)c(N)c(F)c2C)cc1OC |
118,071,467 | COc1ccc(C=O)cc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
142,348,811 | Cc1ccccc1.OC(c1ccc(C2CCNC2)cc1)(C(F)(F)F)C(F)(F)F |
14,726,494 | COc1cc2c(cc1C(=O)Cc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C |
88,673,130 | CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)CCCCNC)OC(C)=O |
67,396,583 | CCc1c(Nc2ncccc2OC(=O)O)cccc1C(F)(F)F |
40,749,369 | C[C@@H](NC(=O)CSc1n[nH]c(=O)n1C1CC1)c1ccc(F)cc1F |
23,313,265 | COc1ccc(O)c2c(C(C)(C)C)cccc12 |
69,406,211 | Cc1cncc(CNNc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)c1 |
144,324,888 | CC.CCCC(/C=C(\C)C1=NOC(C/C=C(Cl)\C=C(\C)CC)(C(F)(F)F)C1)NN |
124,930,932 | CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](O[C@]2(CNC(=O)N(C)N=O)O[C@H](CNC(=O)N(C)N=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)O[C@@H](CNC(=O)N(C)N=O)[C@H]1OC(C)=O |
100,650,963 | CCCOC(=O)c1cc(N)ccc1N(Cc1ccccc1)Cc1ccccc1 |
46,255,293 | CCCCSCCCNC(=O)C[S+]([O-])Cc1nc(-c2ccc(OC)c(OC)c2)oc1C |
129,457,160 | Cc1ccccc1-c1cccc(CC2(C(=O)NC(C)C)CCN(Cc3cnn(C)c3)CC2)c1 |
126,374,289 | COC(=O)c1ccc(NC(=O)/C(C#N)=C\c2ccc(OCC(=O)Nc3ccccc3OC)c(OC)c2)cc1 |
166,532,221 | Cc1c([C@@H](NC(=O)Nc2cccnc2)C2CC2)oc2ccc(F)cc12 |
131,986,003 | Cn1ncc2cc(-c3ccc(C4=NC(C)(C)C[N+]4([O-])CC4CN(C(=O)C5CC5)C4)c(F)c3)ccc21 |
163,859,171 | C=Cc1c(-c2c(C)n(-c3ccccc3)c3ccccc23)n(CC)c2ccccc12 |
162,207,493 | CC1(C)c2ccccc2-c2cc3c(cc21)c1ccccc1n3-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.CC1(C)c2ccccc2-c2cc3c(cc21)c1ccccc1n3-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.CC1(C)c2ccccc2-c2cc3c(cc21)c1ccccc1n3-c1nc(-c2ccccc2)nc(-c2ccccc2)n1 |
58,769,364 | C[C@@H](O)CC(=O)OCC(O)COC(=O)C[C@@H](C)O |
125,744,109 | Cc1ccc(COc2ccc([C@@H]3Nc4c(Cl)ccc(Cl)c4[C@@H]4C=CC[C@@H]43)cc2)cc1 |
59,909,834 | O=C(C[C@@H](CCCC1CCCCC1)c1nc(C(=O)O)co1)NOCc1ccccc1 |
156,575,237 | CC1(C)OC2OC(COC(=O)c3ccc[nH]3)C3OC(C)(C)OC3C2O1 |
6,115,412 | CCCOc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1OC |
1,068,023 | COc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)cc1Br |
12,562,228 | CC(O)C1(C(=O)O)CC1 |
97,300,257 | CC(C)OCC[C@H](C#N)NC(=O)OC(C)(C)C |
145,196,749 | CC.COCc1scnc1N1CCN(C[C@H]2COc3ccccc3O2)CC1 |
88,821,013 | CC(C)OP(O)(=S)SC(C)C.[Cd] |
97,117,203 | CCn1nc(CC(C)C)cc1C(=O)N1CC(N2CCCC[C@H]2C)C1 |
150,138,982 | NS(=O)(=O)c1nn(C2CC2)c(CN2CCC2)c1C(=O)Nc1c2c(cc3c1CCC3)CCC2 |
134,304,926 | CC(=O)O/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)C(=O)N2CCN(c3ccccc3)CC2)c1 |
99,951,415 | CN(C)CCOC1CCN(C(=O)[C@]2(c3ccccc3F)CC2(C)C)CC1 |
115,071,269 | O=S(=O)(CC1CCN1)NCc1cccc(O)c1 |
142,541,409 | C=Cc1[nH]c2c(c1/C=C\C)CNS(=C)(=C)c1cc(OCC(C)=O)ccc1-2 |
95,982,808 | Cc1cc(C(=O)NC[C@@](C)(O)c2ccc(-c3ccccc3)cc2)c(C)o1 |
89,807,712 | COC(=O)N[C@H](C(=O)N(C)[C@@H](C)c1ncc(C2CCC(C3COC(c4cnc([C@H](C)N(C)C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)OC3)CC2)[nH]1)C(C)C |
26,372,294 | C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N(C)Cc1nc2ccccc2s1 |
92,726,238 | O=C(NC1CCCCCC1)c1ccc2c(c1)NC(=O)[C@@H]1CCCCN21 |
161,371,128 | [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(-c4cccc(Oc5ccc(OCC(=O)C[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc6ccc(-c7scnc7C)cc6)C(C)(C)C)cc5)c4)cc3)C2=S)cc1C |
132,171,315 | Cc1cc(O)ccc1OCc1c(C)cccc1C(N)=O |
141,998,253 | PCC1Cc2ccccc2O1 |
169,096,924 | CC1=NN(c2ccccc2)C(=O)C1CCCCCCCCCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1 |
137,237,056 | CCSC1=NN2C(=c3ccccc3=N[C@H]2c2ccccc2OC2CCCC2)C(=O)N1 |
124,423,163 | CNC[C@H]1CCCN(S(=O)(=O)c2cccc(Cl)c2Cl)C1 |
158,712,349 | O=C(COc1ccc(Cl)c(F)c1)NC12CC(CC(=O)C3(c4ccc(Cl)cc4)CC3)(C1)C2 |
146,368,794 | c1ccc2cc(-c3nc(-c4cccc5oc6ccccc6c45)nc(-c4cccc5oc6ccccc6c45)n3)ccc2c1 |
167,216,751 | C/C=C(/C)N1C=C(Br)C=C/C1=C/C |
5,946,764 | CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)ccc1OC(=O)c1ccccc1 |
171,098,573 | O=CC1CCN(C2CCC(=O)NC2=O)CC1 |
117,885,770 | CO[C@@H]1[C@H](O)[C@@H](CO)C[C@H]1Nc1cc(Nc2cc(C)nc(C)c2)ncc1-c1nc2ccccc2s1 |
126,274,510 | CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Cl)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(OCC)c2)C2=C1CC(C)(C)CC2=O |
57,769,815 | Cc1ccc(Cc2c(N3CCN(S(C)(=O)=O)CC3)cnn(-c3cccc(Cl)c3)c2=O)cc1 |
97,942,602 | CCOc1ccc([C@@H](C(=O)NC2CCCCCC2)N(Cc2ccccc2Cl)C(=O)CCl)cc1OC |
117,876,072 | Cn1c(=O)n(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NS(=O)(=O)c4ccc(C(=O)NC5CCCC5)cc4)cc3F)C(=O)O)cc2)c(=O)c2ccncc21 |
89,334,199 | [N-]=[N+]=NCCO[C@H]1CCCCO1 |
154,634,273 | NC(=O)CNc1cc(C(N)=O)nc(N2CCN(c3cccc(C(N)=O)c3)C(=O)C2)n1 |
40,606,192 | O=C(N/N=C1\C[C@@H]2C=CC[C@@H]12)c1ccccc1[N+](=O)[O-] |
41,031,746 | C[C@@H](c1ccccc1)N1C(=O)c2ccccc2[C@@H]1c1c(-c2ccc(Br)cc2)n(C)c2ccccc12 |
143,654,985 | CC1(C)O[C@H]2[C@@H]3NC(=O)c4c(cc5c(c4O)OCO5)C3=CC[C@H]2O1 |
11,448,416 | CC1=C(C(Br)CC(=O)O)C(=O)OC1=O |
87,076,126 | C/C=C(\C)C(N)=O.C=CN1CCCC1=O |
70,334,082 | O=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(OC(F)(F)CF)cc3)s2)CC1c1ccccc1 |
157,220,601 | C.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2C)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CN=[N+]=[N-])C(=O)O[C@]12C.CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2C)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)C[C@H]1C.CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(OC(C)=O)C(C)O2)[C@H](C)[C@@H](O... |
53,620,604 | Cc1occc1C(=O)N1CCN(c2nc3cccnc3s2)CC1 |
58,907,601 | CCCCCCCCOc1ccc(-c2cnc([C@H](CC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]2)cc1 |
154,074,467 | CC(C)(COc1ccccc1CN1CCNCC1)CO[N+](=O)[O-] |
18,692,000 | Nc1ccc(F)c(Oc2cc(Oc3c(F)ccc(N)c3F)c(C(F)(F)F)c(F)c2F)c1F |
136,392,255 | Nc1nc2c(nc(C#Cc3ccc(C(F)(F)F)cc3)n2[C@@H]2O[C@H](CO)C(O)C2O)c(=O)[nH]1 |
89,738,897 | CCO[Si](CCC=C1CSC(=S)N1)(OCC)OCC |
87,792,005 | CC/C=C(\C)C(=O)OC=O |
38,096,076 | O=C(Nc1ccc(Cl)c(Cl)c1)C1CCN(Cc2ccc(Br)cc2)CC1 |
142,420,928 | CC1CSc2cc(NC(=O)c3cnc(Sc4c(Cl)cncc4Cl)s3)ccc21 |
46,005,296 | Cc1cccc(Cn2c(=O)c(C(=O)NCc3ccncc3)nn(-c3cccc(Cl)c3)c2=O)c1 |
138,748,214 | CC(C)(C)c1cccc(CNC2=C[C@H](NCc3ccncc3)CCCC2)c1O |
4,395,947 | COc1ccc(CC(=O)NCc2n[nH]c(=S)n2-c2ccc(Br)cc2)cc1 |
21,508,242 | CC(C)(C#N)Oc1cccc2ccccc12 |
94,027,777 | C[C@@H](NC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)c1ccccc1 |
137,540,015 | CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc2c(c1)SCC[C@H](CO)O2 |
56,699,027 | Cc1ccc(C(=O)NCCNc2ccc(Nc3ccncc3)nn2)cc1C |
53,227,641 | O=C(O)c1cc(-c2ccc(C(F)(F)F)cc2)cc([N+](=O)[O-])c1 |
141,647,625 | Cn1c(-c2cccc(-c3sc4ccccc4[n+]3C)[n+]2C)nc2ccccc21 |
129,522,861 | O=C(c1ccc(F)cc1)N1CCC[C@@H](Oc2ccncc2Cl)C1 |
51,587,183 | Cc1cnc(C(=O)N[C@@H]2CCCc3c2cnn3Cc2ccccc2Cl)cn1 |
121,393,696 | Cc1c(-c2nccn2-c2ccc(C#N)cc2)n(C(=O)NC2CCCC2)c(=O)n1-c1cccc(C(F)(F)F)c1 |
45,892,022 | CC(C)OCCCNC(=O)CS(=O)(=O)Cc1ccccc1Oc1ccccc1 |
165,159,698 | C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(O)cccc5F)c(F)c(c34)N(C)CCC2C1 |
86,604,841 | CO[C@@H](C)C(=O)N1N=C(c2cc(F)ccc2F)OC1(CCCN=[N+]=[N-])c1ccccc1 |
4,550,126 | O=C(Cc1ccccc1)OCn1c(=O)sc2ccccc21 |
26,638,682 | Cc1cc(C)c2c3c(sc2n1)C(=O)N[C@H](c1cnn(-c2ccccc2)n1)N3 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.