CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
2,272,086 | CCOc1cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] |
71,268,446 | C1CCC1.O=C(O)NC1CCC(CCN2CCC(Oc3cccc(Cl)c3Cl)CC2)CC1 |
98,343,379 | COc1ccc([C@@H]2C[C@@]3(O)NC(=O)[C@](C#N)([C@H]3C)C2(C#N)C#N)cc1 |
88,546,239 | O=C(c1cccc([N+](=O)[O-])c1F)C(Br)c1ccnc(Cl)n1 |
45,820,382 | CSc1cccc(NC(=O)N(C)CC(=O)NC(C)C)c1 |
5,356,745 | NC(N)=N/N=C\Cc1ccccc1 |
134,822,739 | CC(C)OC1CCC2NNC(c3cc(N4C=CSCC4)ncn3)C2C1 |
14,741,671 | COc1ccc(SCC(C)(C)C)cc1 |
147,115,536 | Cc1nn(Cc2c(Cl)cccc2Cl)c2cc(CC3=NCC(=S)O3)ccc12 |
160,154,699 | c1ccc(-c2ccc(-c3ccccc3N(c3ccc4c(c3)-c3ccccc3C43c4ccccc4-n4c5ccccc5c5cccc3c54)c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)cc2)cc1.c1ccc(-c2cccc(N(c3ccc4c(c3)-c3ccccc3C43c4ccccc4-n4c5ccccc5c5cccc3c54)c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)c2)cc1.c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c(N(c3ccc(-c4ccc5oc6ccccc6c5c4)cc3)c3ccc4c(c3... |
20,398,595 | O=C1CC(c2ccccc2)N(c2ccccc2)N1CCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1 |
156,388,105 | C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2CC(Oc3ccc4c(n3)CCNC4)CN21 |
118,214,376 | CN(C)S(=O)(=O)c1cc(-c2ccc3nccc(-c4ccc(N5CCNCC5)nc4)c3c2)cnc1N |
21,522,020 | COC(=O)/C=C(C)/C=C/C(C)CCCC(C)(C)O |
67,690,173 | CN(c1ccccc1)c1ccccc1C(C)(C)C |
156,726,292 | C/C=C\C=C(/[TlH2])C1C=CC(CC2C=CC(C3C=CC=CC3)=CC2)=CC1 |
134,382,097 | COc1ccc(C2CCC(C(O)c3c(C4CC4)ccc4cncn34)CC2)c2ccccc12 |
126,586,761 | CC(=O)OC[C@H]1C[C@H](n2cnc3c(N)nc(N)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O |
161,334,008 | CC.CC.CC.CC.CC.CC.CC.CC.CC1(CC2(C)C3CCCCC3C3CCCCC32)C2CCCCC2C2CCCCC21.OC1(CC2(O)C3CCCCC3C3CCCCC32)C2CCCCC2C2CCCCC21.[Ar].[Ar].[Ar].[Ar].[Ar].[Ar].[Ar].[Ar].[Ar].[Ar].[Ar].[Ar].c1ccc2ccccc2c1.c1ccc2ccccc2c1 |
11,179,332 | CCCC[C@H](NC(=O)OCC1(COc2nccs2)CCC1)C(O)C(=O)N[C@H](C)c1ccccc1 |
145,063,173 | CC(C)(c1ccc(OCCCCl)cc1)c1ccc(OCC(O)COCCOI)cc1 |
95,893,923 | O=C([C@@H]1NCCc2[nH]cnc21)N(Cc1c(F)cccc1Cl)C1CC1 |
165,153,023 | O=C(C1CCN1)N(Cc1cn(C2CCCCC2)cn1)c1ccccc1 |
146,512,948 | C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C(F)(F)F)c3)nc3ccc4c(c32)N(C)C(=O)CO4)C1 |
22,020,781 | COCC(C)(COC)CC(C)C |
140,051,159 | C=CC(=O)NCCC(Cl)Cl |
42,001,645 | COc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCO[C@H](C)C3)cc2)cc1 |
145,793,774 | CCOC(S)(S)C(C)C |
169,147,339 | O=C(NCc1ccc(Cl)cc1)c1cc2cccc3c2n(c1=O)CCN3CCS(=O)(=O)C1CC1 |
146,797,148 | c1ccc(-c2ccc(-c3cc(-c4cccc(-c5ccc6c(c5)Oc5cc(-c7cccc(-c8cc(-c9cccc(-c%10ccc%11c(c%10)Oc%10ccccc%10C%11%10c%11ccccc%11-c%11ccccc%11%10)c9)nc(-c9ccccc9)n8)c7)ccc5C65c6ccccc6-c6ccccc65)c4)nc(-c4ccccc4)n3)cc2)cc1 |
10,299,340 | COc1ccc(NS(=O)(=O)c2ccc(N3CCNC(C)C3)c3ccccc23)cc1OC |
100,339,062 | CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O |
170,561,795 | CCCCCCCCCCCCCCN(CCCCCCCC)c1ccc(C(=O)c2ccc(N(CCCCCCCC)CCCCCCCCCCCCCC)cc2)cc1 |
144,438,382 | [H]/N=C1\CCC(C)C1 |
86,648,342 | CN(C)C(=O)N1CC2CC(N=C=O)(C3CCCC3)CC2C1 |
71,151,816 | CCOc1ccc(F)cc1-c1cc(OC)c2nc(-c3cccnc3)nc(NC)c2c1 |
70,071,673 | CC(C)C[C@H](N)C(=O)N(CC(=O)CN(Cc1ccccc1)C(=O)CC(C)CCNC(=O)O)C(=O)OCc1ccccc1 |
140,765,784 | C[C@H](c1ccc(C(F)(F)F)cc1)n1c(S(C)(=O)=O)nc(C(N)=O)cc1=O |
160,733,728 | CC(C)(C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cccc3c2oc2cc4cc5oc6c(N(c7ccc(-c8ccccc8)cc7)c7ccc(C(C)(C)C)cc7)cccc6c5cc4cc23)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3oc4cc5cc6oc7ccc(N(c8ccc(C(C)(C)C)cc8)c8ccc(C(C)(C)C)cc8)cc7c6cc5cc4c3c2)cc1.CC(C)(C)c1ccc(N(c2ccc3c(c2)C(C)(C)c2cc4cc5c(cc4cc2-3)-c2ccc(N(c3ccc(C(C)(C)C)cc3)c3c... |
140,168,285 | CC(C)NC(=O)CN1C(=O)c2nc(Cl)ccc2NC1c1cccc(Cl)c1 |
70,663,049 | Ic1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2-c2ccc(-c3cccc4c3[nH]c3ccccc34)cc21 |
99,776,583 | CN(C)[C@H](CNC(=O)N1CCOC2(CCC2)C1)Cc1ccccc1 |
1,206,682 | Cc1cc2nnc(SCc3cc(=O)[nH]c4ccccc34)n2c2ccccc12 |
166,667,141 | CC1COc2c1cc1c(c2NC(=O)O)CCC1 |
167,094,972 | CC(C)N1CCN(C2CCCC(F)(F)C2NC(=O)N2CCC3(CCCC3)CC2)CC1 |
60,046,773 | Oc1ccc(Cn2cc(C3CCNCC3)c3ccccc32)cc1 |
118,671,464 | C=Cc1nc2c(c(Oc3cccc([N+](=O)[O-])c3)n1)OCC2 |
143,417,176 | C/N=C/N.C=CCN1CCOc2ccc(N(CC)C(=O)OC)cc21 |
124,527,962 | C=CC[C@H](/C=C1/C(=O)[C@@]2(C)CC[C@H]1C2(C)C)C(=O)OCC |
56,687,309 | CCOC(=O)c1cccnc1NC(=O)c1cccc(OC)c1 |
87,682,628 | O=C=NCCCCCCCCCCCCCCCOP(=O)(O)O |
92,898,939 | Cc1sc(C)c(S(=O)(=O)NC[C@@H]2CCCO2)c1-c1cc(C(F)(F)F)on1 |
156,140,499 | CC/C=C(\CCC(=O)N1CCN(c2ccc(C(=O)NC3(C)COC3)cc2CC)CC1)NC(=O)c1ccccc1C |
16,059,213 | Cc1c(C(=O)N2CCC(n3c(N4CCCCC4)nc4ccccc43)CC2)c2ccccc2n1Cc1ccccc1 |
22,910,869 | C1CCNPNC1 |
52,512,491 | CCNC(=O)C1(NC(=O)c2ccc(NC(=O)[C@@H]3C[C@H]3C)cc2)CCCCC1 |
14,355,384 | CC[C@H]1O[C@@H]2C[C@@H](C=C=CBr)O[C@@H]2C/C=C\C[C@@H]1Br |
134,331,390 | C/C=C\C(=C/C(C)C)C(F)C(C)C |
157,521,218 | O=[N+]([O-])O.[Ti+4] |
155,172,299 | C/C=C1\N=C(c2ccc(CCC)cc2)OC1=O |
88,680,093 | CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@@H]12)c1csc(NC(=O)OC(C)(C)C)n1 |
145,210,471 | C=C(C)C(=O)Oc1ccc(/C=C/C(=O)Oc2ccc3cc(OC)ccc3c2)cc1OC(=O)C(=C)C.C=C(C)C=O |
161,569,910 | CC1(C)c2ccccc2Oc2c(-c3cccc(-c4c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccn5)c4-c4ccccc4)c3)cccc21.CC1(C)c2ccccc2Oc2c(-c3cccc(-c4c(-c5ccccc5)c(-c5ccccc5)cc(-c5ccccc5)c4-c4ccccc4)c3)cccc21.CC1(C)c2ccccc2Oc2c(-c3cccc(-c4c(-c5ccccc5)ccc(-c5ccccc5)c4-c4ccccc4)c3)cccc21.CC1(C)c2ccccc2Oc2c(-c3cccc(-c4cc(-c5ccccc5)c(-c5ccccc... |
147,139,718 | c1ccc(N2c3ccccc3B3c4ccc(-c5cccc6ccccc56)cc4N(c4ccccc4)c4cc(C5CCCCC5)cc2c43)cc1 |
98,304,377 | C[C@H](C(=O)NCc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1 |
146,579,817 | CCCC1(F)CNc2c(C(=O)Nc3cncc(F)c3N3CCN(C(=O)C4CC5CCCCN5C4)CC3)c(N)nn2C1 |
156,178,612 | CN1CCN(c2cccc3[nH]cnc23)CC12CC2 |
147,351,389 | CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc5c(c4)c4ccccc4n5C4=CC=CCC4)cc3)c3cccc(-c4cccnc4)c3)cc21 |
135,890,843 | CNS(=O)(=O)Cc1ccc(CNC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1 |
69,782,192 | CC(=O)Nc1ccc(C(=O)NCC(C(=O)NCCC#N)S(C)(=O)=O)cc1 |
86,579,071 | Cc1ncn(Cc2cc(-c3ccc(F)cc3)c(=O)[nH]n2)c(=O)c1Oc1cc(Cl)cc(C#N)c1 |
66,621,727 | CCCCCCCCCCCCCCCCCCC(C)(C(=O)O)C1C=C(C(C)(C)C)C(O)(O)C(C(C)(C)C)=C1 |
67,286,494 | CC(c1cccc2ncn(COCC[Si](C)(C)C)c12)N(C)C(=O)OC(C)(C)C |
59,336,520 | CC1C2CC(Cc3ccc(O)cc3)C(C2)C1C |
69,846,690 | CNC(CO)c1ccc(OC)nc1 |
136,935,768 | CC(C)C(=O)Nc1cncc(-c2cc(F)c3n[nH]c(-c4nc5c(-c6ccoc6)nccc5[nH]4)c3c2)c1 |
72,047,911 | Cc1ccc(C(=O)NCc2ccoc2C)c(=O)[nH]1 |
140,058,337 | SCCS[Sn](SCCS)(SCCS)SCCS |
10,780,116 | COc1ccc2c(c1)CCc1c-2[nH]c2cc([N+](=O)[O-])ccc12 |
142,983,788 | CCN(CCCc1ccccc1)CCCC1CCCC(C)(O)CC(C)(O)C1 |
148,984,460 | Cc1c(CC2=CC([N+](=O)[O-])=CCC2)c(=O)oc2cc(-c3nccn3C)ccc12 |
147,701,351 | Cc1ncc(COc2cc(F)cc(Oc3ccc(N4CC(C5CC(O)C5)c5ncnc(N)c54)cc3)c2)cn1 |
23,310,997 | C=C(C)C(=O)OCCOCCOCC(C)OC(=O)C(=C)C |
154,598,259 | CC(F)(F)C(=O)N[C@H]1CC(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@]1(C)c1ccccc1 |
124,978,954 | Cc1cnc([C@H]2CCCN2C(=O)c2csc(C(C)C)c2)[nH]1 |
100,704,211 | Cc1nccn1CCCN1[C@H]2C[C@H]3CC[C@@]2(CS1(=O)=O)C3(C)C |
158,332,723 | Cc1cnc(C(=O)Cc2ccc(F)c([C@]3(C(F)(F)F)CS(=O)(=O)C(C)(C)C(N)=N3)c2)cn1 |
21,938,560 | COc1ccc(CCCCC(=O)C2CCCC2)c(OC)c1 |
1,132,040 | COc1ccc2cc3c(N)c(C(=O)Nc4ccc(F)cc4)sc3nc2c1 |
23,459,005 | NNC(=O)c1ccc2ccc(Cl)c(N)c2c1Cl |
43,889,385 | COc1cc(NC(=O)c2cc(OC)c(OC)cc2N(Cc2ccccc2)S(C)(=O)=O)c(OC)cc1Cl |
21,069,993 | Cc1ncn(-c2ccc(CNC(=O)c3nc4n(c(=O)c3OCc3ccccc3)CCOC4(C)C)c(F)c2)n1 |
78,201,190 | CC1CC(Cl)C(=O)C(Cl)C1 |
153,815,413 | CCn1nnc([C@H]2O[C@@H](n3cnc4c(N(O)CC(c5ccc(F)cc5)c5ccc(F)cc5)nc(N5CC[C@@H](N)C5)nc43)[C@H](O)[C@@H]2O)n1 |
166,464,722 | CP(C)Oc1cc(C(=O)O)ccc1N.P |
161,808,915 | Cc1cc2c(=O)c3ccccc3[nH]c2cc1C(=O)NC(C)(C)C.O=C(O)c1cc([N+](=O)[O-])c(C(=O)O)cc1Br |
168,917,378 | CC[C@H](C)[C@H](NC(=O)C1(F)CC1)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)NN(C[C@H]1CCCNC1=O)C(=O)[C@H](F)Cl |
76,498,753 | CCCC1CCNC1C=O |
135,655,575 | COc1ccccc1-c1cnn2c1NC(=O)CC2C(=O)Nc1ccc(F)cc1 |
121,210,124 | COC(=O)c1sc2nc3c(c(C(=O)OC)c2c1N)CCC3 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.