CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
54,726,621 | CCCN1CCc2c(O)c3c(c(F)c2C1)C[C@H]1C[C@H]2[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C1=C3O |
8,777,162 | C[C@H]1Cc2cc(C(=O)Nc3nccs3)ccc2N1S(C)(=O)=O |
6,204,533 | O=C(CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1ccc(I)cc1 |
139,832,377 | CC(C)(C)CC/C(=C\C(=O)O)C(=O)O |
53,515,723 | COCCCNC(=O)Nc1ccc(C(=O)NCC(C)C)c(Cl)c1 |
87,731,170 | Cc1cc(OCCNC[C@@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c(C)c(C)c1-c1ccc(C(=O)O)cc1 |
160,005,594 | CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c3ccccc3-c3ccccc3)cc21.N#CC(=C1C(=C(C#N)c2c(F)c(F)c(C#N)c(F)c2F)C1=C(C#N)c1c(F)c(F)c(C#N)c(F)c1F)c1c(F)c(F)c(C#N)c(F)c1F.c1ccc(-c2ccc(-c3cc(-c4cc(-n5c6ccccc6c6ccccc65)cc(-n5c6ccccc6c6ccccc65)c4)nc(-c4ccccc4)n3)cc2)cc1.c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5cccc... |
25,665,951 | Cc1ccc(O)c(C(=O)NCc2ccccc2CN2CCOCC2)c1 |
1,191,460 | CCOC(=O)c1cnc2c(CC)cccc2c1Nc1ccc(OC)cc1OC |
46,256,722 | Cc1cc(C)cc(NC(=O)c2cnn(-c3ccc(C(C)C)cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c1 |
20,850,467 | CO/N=C/c1cc([N+](=O)[O-])ccc1N1CCCCC1 |
59,595,587 | Nc1ccc(/N=N/c2ccc([N+](=O)[O-])cc2C(=O)O)cc1 |
71,457,195 | Cc1ccc2nc(-c3ccc(NC(=O)NC[C@H]4O[C@H](n5cc(C)c(=O)[nH]c5=O)C[C@@H]4O)cc3)sc2c1 |
44,332,178 | CN(C)c1ccc2c(c1)[C@@](C#CC1CC1)(C(F)(F)F)OC(=O)N2 |
69,926,430 | c1cc(Nc2ccnnn2)c2nc(Nc3ccnnn3)oc2c1 |
67,935,020 | CCCCCCCCCC(=O)C1=C(CC(C)C)NCCC1(C)C |
168,762,151 | CN1CCc2[nH]c3c4c(c(F)cc3c2CC1)OCC4 |
16,642,379 | CC(C)(C)c1ccccc1OCC(O)CN |
166,957,241 | CC1C=CC(N2C3C=CC(N(C4=CCCc5c4sc4c5CCCC4)c4cccc5oc6c(c45)C=CCC6)=CC3C3C=CC(C4(C)C=CCCC4)=CC32)=CC1 |
2,805,760 | Cc1cc(NS(=O)(=O)c2ccc(C#N)cc2)no1 |
69,694,804 | N#CCOC(=O)C1(NC(=O)c2ccc(N3CCOCC3)cc2)CC2CCC1(C(N)=O)C2 |
21,035,726 | O=c1cc(C2CCCCC2)nc2cc[nH]n12 |
91,179,609 | CC(=O)c1cccc(-c2cnc3ccc(NC4CCC(O)CC4)nn23)c1 |
91,847,547 | CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H](O[C@]6(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O6)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)... |
124,116,285 | C=C/C=C(\C=C/COCCN)C(=C(/CC)c1ccc(C(F)(F)F)cc1)/c1ccc(O)cc1 |
57,844,403 | [B].[V].[V].[V].[V] |
137,640,694 | Cc1nc(Nc2ccc(OCCCBr)cc2)c2cnn(-c3ccccc3)c2n1 |
165,139,028 | CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)c2ccccc2)cc1F |
146,406,009 | C=C(NC(=O)C1(C)C=C(C)N=N1)C(=O)OCC |
59,490,770 | O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCc2c(cnc3[nH]ncc23)C1 |
136,091,545 | COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc3[nH]c(-c4cc5ccc6[nH]c([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)nc6c5s4)ccc3c2n1)C(C)C |
163,495,490 | N=C1C(C2=CC(c3ccncc3)CC(c3ccncc3)=C2)=CC(c2cc(C3=CC=NCC3)cc(-c3ccncc3)c2)=C/C1=N\Nc1cccc(-c2ccc3ccccc3c2)c1 |
126,048,714 | CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)cc1Cl |
67,499,925 | CCc1c(C(C)=O)nc2cc(C(F)(F)P(=O)(O)O)c(Br)cc2c1CC |
19,358,669 | CO/C(=C\C=C\c1cc2ccccc2s1)C(=O)O |
125,648,352 | CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2OCC)Cc2ccccc2)cc1 |
170,643,255 | COc1n/c(=N\[C@H]2CCN(C3CC(F)(F)C3)C[C@H]2F)[nH]n2cc(F)c(-c3ccc4nnn(CC(F)F)c4c3)c12 |
153,827,835 | CCCCCCCCC(CCC)C(=O)C(C)=NO |
76,753,593 | COc1cc2c(cn1)ncn2-c1cncc(NC2CCCNC2)n1 |
170,273,906 | C=C(C)N1CCC(S(=O)(=O)N2CCC(Cc3ccccc3)(c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C2)CC1 |
19,989,892 | CCN1CC(CCN2CCN(C)CC2)c2nc3ccccc3n2C1=O |
51,717,274 | C[C@]1(C(=O)Nc2ccc(Cl)cn2)Oc2ccccc2NC1=O |
166,049,891 | CC(C)C(C(=O)OCCC(=O)NCC1CO1)N1C(=O)c2cc(Oc3ccc(C(C)(C)C)cc3)c3c4c(Oc5ccc(C(C)(C)C)cc5)cc5c6c(cc(Oc7ccc(C(C)(C)C)cc7)c(c7c(Oc8ccc(C(C)(C)C)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(C(=O)OCCC(=O)NCC1CO1)C(C)C)C5=O |
170,317,808 | CS(=O)(=O)c1cc(I)sc1C(F)(F)F |
90,170,741 | O=C(Oc1cc(F)c(F)c(F)c1F)N(F)CCC[Si](O)(O)O |
851,406 | Cc1c2c(cc3c1OC(C)(C)CC3)CCC(C)(C)O2 |
118,693,164 | COc1ccc2cc([C@H](C)C(=O)NC(Cc3ccccc3)C(=O)OCCC(C)(C)C)ccc2c1 |
129,472,052 | Cc1nc2c(n1[C@@H]1CCN(c3ccc(C#N)nc3)C1)CCCC2 |
17,586,955 | COc1ccc(CCNC(=O)CCCNC(=O)N2CC(=O)Nc3ccccc32)cc1 |
23,395,628 | CC(C)(C)NC(=S)NC(CO)CN1CCCCC1 |
90,406,635 | CC(Cc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2ccc(Cl)c(F)c2)c(F)c1)C(=O)O |
61,397,665 | Cc1cc(NCc2ccc(C(C)C)cc2)n2ncnc2n1 |
124,568,368 | CSC[C@H](C)NC(=O)C1CCN(Cc2csc(C)n2)CC1 |
18,114,121 | Cc1ccc(S(C)(=O)=O)cc1C(=O)N(C)Cc1cccs1 |
71,625,414 | C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1 |
89,344,697 | COc1c(C)cc2c(c1O)[C@H]1N[C@@H](C2)[C@H](O)N2C1Cc1c(OC(C)=O)c(C)c3c(c1[C@@H]2CNC(=O)[C@H](C)NC(=O)C(F)(F)F)OCO3 |
100,495,879 | C=CCN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)c(Br)c1 |
153,890,125 | CCOC(=O)C1=NC(SC)N(OC)C(Oc2ccc(C#N)c(C(=O)OC(C)(C)C)c2)=C1[N+](=O)[O-] |
118,388,634 | CC1(C)CNCCC1Nc1nc(-c2ccnc(Nc3c(F)cccc3F)c2)nc2cncc(C3=CC=C3)c12 |
24,321,000 | FC(F)(F)c1cc(-c2cccs2)nc(SCc2nc3ccccc3[nH]2)n1 |
69,442,580 | COc1ccc(NS(=O)(=O)CC(N)CCCCNC(=O)OCc2ccccc2)cc1 |
145,118,655 | CCCN1CCCC(C(=O)c2cccc(N(C)C)c2)C1.CNC |
157,893,306 | O=C(N[C@H]1CCOc2ccccc21)c1cnc2c(Br)c(F)ccc2c1N1CC(F)C1.S |
139,348,594 | O=C1CCCN1CC(NC[C@@H]1COc2ccc(OCc3ccccc3)cc2O1)c1ccccc1 |
145,793,789 | CCCCCCCCCCOC(CC)NC(=O)CC(NC(CC)OCCCCCCCCCC)C(=O)O |
117,873,275 | ClCc1ncc[nH]1.O=C(O)c1ccccn1 |
70,697,274 | COC(=O)[C@H]1[C@@H](c2ccc(F)cc2)C[C@H]2CC[C@H]1N2C |
118,264,735 | C=CCOC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)N2c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4C(O)N5C(=O)OCC=C)c(OC)cc3C(=O)N3c4ccccc4C[C@H]3C2O)cc1)C(C)C |
143,053,832 | C#N.COCCCOc1cc(CC(CC[C@@H](O)CC(C(=O)NCC2(NC(=O)C3CC3)CCCC2)C(C)C)C(C)C)ccc1OC |
3,023,821 | CCC(C)=C(c1ccccc1)c1ccc(C)cc1 |
100,424,837 | COc1ccc(CN(C(=O)CSCc2ccccc2F)[C@H](C)C(=O)NCC(C)C)cc1 |
28,311,366 | COc1cc(=O)n2c(c1C(=O)N(C)[C@@H](C)c1ccco1)CCN(Cc1cc(F)cc(F)c1)CC2 |
155,339,343 | CC(Cc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12)C(=O)N[C@@H]1C(=O)NC[C@H]1O |
59,823,917 | CN(C(=O)CCCCC(=O)O)c1ccc(Cl)cc1 |
129,076,893 | OCC#CC1Cc2ccccc2-c2ccccc2C1OC1CCCCO1 |
163,842,816 | CCC[N+]1(C)CC(Cl)C=NC1C(C(=O)NC1CNCCC1O[C@H]1CCCN(CCOC)C1)C(N)N |
86,708,072 | CCOC(=O)[C@H](CCC=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C |
6,548,367 | CC1(C)[C@@]2(C(=O)Nc3nc4ccc(Br)cc4s3)CC[C@@]1(C)C(=O)C2 |
156,734,322 | Cc1cc2c(O)c(c1)Cc1cc(C)c(O)c(c1)CCc1cc(cc(C)c1O)C2.Cc1cccc(C(c2ccccc2)c2ccc(O)c(C)c2)c1 |
144,751,525 | Cc1ccc2c(c1)OC1C2c2ccc(-c3ccc(-c4coc5cc(C)ccc45)c(Nc4ccccc4)c3)cc2N1c1ccccc1 |
42,454,215 | CN(C)C(=O)CCC(=O)N1CCC[C@@H](C(=O)c2ccc(C(F)(F)F)cc2)C1 |
12,037,031 | COc1ccc(C2(C)SCCCS2)cc1OC |
130,400,028 | CC(C)(O)CC(=O)F |
119,049,850 | COCc1ccc(NC(=O)NCc2cc(-c3ccccc3)on2)cc1 |
156,832,733 | C[C@H](NC(=O)c1cc(OC(C)(C)C#N)cc(C2CC2)c1)c1ncnn1-c1cc(C#N)ncn1 |
8,368,910 | C[C@@H](CNC(=O)Cn1cnc2ccccc2c1=O)c1ccccc1 |
18,981,937 | c1cc2c3c(c1)nc(N1CCNCC1)n3CCC2 |
20,067,663 | Cc1ccc(-c2ccc3c(c2-c2ccc(C)cc2)C(O)c2ccccc2C3O)cc1 |
70,167,197 | CCN(C(=O)c1nc(-c2ccccc2-c2ccccc2)oc1-c1ccc(N(C)C)cc1)c1ccc2c(c1)OCO2 |
23,355,760 | C=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCOC(=O)C=C)cc3)c(OC(=O)c3ccc(OCCCOC(=O)C=C)cc3)c2)cc1 |
170,376,505 | C1=CC2Oc3cccc(-c4nc(-c5ccc6ccccc6c5)nc(-c5ccc(-c6cccc7oc8ccc(-c9ccccc9)cc8c67)c6ccccc56)n4)c3C2C=C1 |
122,527,354 | Cc1nc(N(C)C)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc4ccccc4)[C@@H](O)[C@@]3(C)F)c2n1 |
88,038,750 | C=C(C)C(=O)OCCC[Si]O[Si]OC |
140,457,131 | C=C[C@]12OC(=O)N(CCCCc3ccnc4ccccc34)[C@@H]1[C@@H](C)C(=O)[C@H](C)C[C@](C)(OC)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]2CC |
97,037,183 | CCOc1ccc([C@H]2c3ccc(O)cc3Oc3nc(N)c(C#N)c(N)c32)cc1 |
143,051,140 | CC.CCC.CCC1CCC1.CCc1ccccc1 |
163,754,493 | COc1ccc(C2Oc3cc(OC)c(OC(C)=O)cc3CC2OC)cc1 |
157,046,380 | CC(Nc1nn(C)c2ccc(C(F)(F)F)cc12)c1ncnn1-c1ncccn1 |
44,440,352 | Cc1sc(N)nc1-c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4 |
155,397,210 | Cc1cccc(COc2ccccc2CNCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1 |
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