CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
4,622,524 | O=c1cc(N2CCOCC2)[nH]c(=O)n1-c1ccc(Cl)cc1 |
118,142,704 | CCCS(=O)(=O)N(CC1CCN(C(=O)O)CC1)C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1 |
56,615,791 | CC[C@](C)(O)[C@@](C)(O)CC |
11,397,976 | CC(OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1-c1ccc(C(=O)O)s1 |
797,221 | O=C(COc1ccc(Br)cc1)OCCN1CCOCC1 |
143,257,723 | COc1ccccc1C1(N2C[C@H](O)C[C@H]2C(=O)O)C(=O)Nc2ccc(C#N)cc21 |
118,023,810 | CCN(C(=O)O)[C@H]1COc2ccc(N3CC(N)C3)cc2[C@H]1Cc1ccccc1 |
154,951,031 | CO[C@@H](/C=C/O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1O[C@@H]([C@@H](C)/C=C/C=C(/C)C(=O)Nc2c(O)c3c(=O)c(C)c4c(c3c3nc5c(S(C)(=O)=O)cc(OCCN(C)C)cc5oc23)C(=O)C(C)(C)O4)[C@@H](C)[C@H]1O |
90,093,982 | O=C(O)C[C@H](NC(=O)c1cc(=O)n(-c2ccccc2F)[nH]1)c1ccccc1Br |
1,921,357 | O=C(O)CCN1C(=O)/C(=C\c2cccc(F)c2)SC1=S |
138,492,393 | CCCCCCCCCOC(=O)CCCN(CCO)CCCCCCCC(O)OC(CCCCCCCC)CCCCCCCC |
162,687,084 | CN1CC(CC2CC2)c2[nH]c(-c3ccnc(NC(=O)Cc4ccc(F)cc4)c3)c(-c3ccc(F)cc3)c2C1=O |
46,967,356 | COc1ccc([C@H]2CN(Cc3ccccc3)C[C@@H]2NC(=O)CCc2ccco2)cc1 |
144,724,163 | CCCOc1ccc(-c2ccc(C3CCC(C)CC3)c(F)c2F)cc1 |
69,122,763 | NC1C2CN(C(=O)Oc3ccccc3)CC12 |
13,235,981 | CC(C)NC(=O)c1cnn(C)c1N |
168,119,769 | CC(C)NC(=O)c1cc(OC(=O)C(C)C)cc([N+](=O)[O-])c1 |
122,570,835 | CCN1CCC(CNC(=O)N[C@H](C)[C@@H](O)c2ccc(O)cc2)(N(C)C)CC1 |
164,704,826 | Nc1c(O)ccc2c(-c3ccccc3C(=O)O)c3ccc(=O)cc-3oc12 |
129,115,773 | CN(C)C(=O)c1c(Cl)cc(-c2cnc(N3CCNCC3)c(C#N)c2)cc1Cl |
59,934,768 | CC(C)(C)C1CCC(CC2CCC(C(C)(C)C)CC2)CC1 |
21,287,974 | O=C(O)/C=C/c1ccc(-c2ccccc2)nc1 |
159,894,530 | COC(=O)c1ccccc1Nc1c(O)ccc2ccccc12.COC(=O)c1ccccc1Nc1c(OC)ccc2ccccc12.COc1ccc2ccccc2c1N.COc1ccc2ccccc2c1Nc1c(OC)ccc2ccccc12.COc1ccc2ccccc2c1[N+](=O)[O-].O=C(O)c1ccccc1Nc1c(O)ccc2ccccc12 |
58,098,671 | NC(=O)c1cnc(Nc2cccc(NC(=O)C3CCC3)c2)nc1NC1CCCC1 |
160,568,705 | CC(C)C1=CN(CCC(=O)O)C(=O)C[C@@]1(C)c1ccc(CCC(C)(C)C(F)(F)F)c(Cl)c1 |
126,490,101 | Nc1ccc(NC2CCNCC2)c(F)c1 |
53,620,875 | Cc1nccn1CCCNC(=O)C(C)(C)c1ccccc1Cl |
159,518,153 | CC(=O)c1cc(CCC[C@H](C)N)cc(C(C)(C)C)c1.CC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1 |
158,466,279 | C.C.C.C.C.CCCCCC/C=C\CCCOc1cccc(C(=O)N[C@H]2C(O)[C@H](O)C(CO)O[C@H]2O[C@H]2C(O)C(NC(C)=O)C(OC3C(CO)O[C@@H](O[C@H]4C(O)C(NC(C)=O)C(OC5C(CO[C@@H]6OC(C)C(O)[C@H](O)[C@H]6O)OC(O)[C@@H](NC(C)=O)[C@@H]5O)O[C@H]4CO)[C@@H](NC(C)=O)[C@@H]3O)O[C@H]2CO)c1.CCCCCCC#CCCCOc1cccc(C(=O)N[C@H]2C(O)[C@H](O)C(CO)O[C@H]2O[C@H]2C(O)C(NC(C)=... |
118,969,026 | O=C(Nc1cccc2nccnc12)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2 |
131,823,161 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC |
11,250,083 | c1ccc2c(c1)c(NCCCCN1CCCCC1)cc1c3ccccc3c(NCCCCN3CCCCC3)cc21 |
140,171,331 | CC(S)NC(C)c1cc(Oc2ccccc2)ccc1C(=O)c1ccc(Oc2ccccc2)cc1 |
123,151,594 | COCCNC1CCC(Nc2cc(-c3cc(OCC4(C#N)CCOCC4)ccn3)c(Cl)cn2)CC1 |
60,019,529 | CCCCC(NC(=O)c1c(-c2ccc(CCC)cc2)nc(-c2ccccc2)n1CC)c1ccccc1OC |
162,067,293 | COc1nc(-c2cccc(-c3cccc(-c4ccc5c(c4)OCCNC5)c3Cl)c2Cl)ccc1CCC[C@@H](O)CC(=O)O.Cc1c(COc2cc(OCCCC#N)c(CC[C@@](C)(CO)C(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc3c(c2)CNCC3)c1C.Cc1c(COc2cc(OCc3cc(C#N)cc(C#N)c3)c(CC[C@@](C)(CO)C(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc3c(c2)CNCC3)c1C.Cc1c(COc2cc(OCc3cc(Cl)cc(C#N)c3)c(CC[C@@](C)(CO)C(=O)O)cc2Cl)cc... |
142,569,929 | c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccc5ccccc5c4c4cccc(-c5ccc6sc7ccccc7c6c5)c43)n2)cc1 |
5,396,403 | COc1ccc(/C=N\NC(=O)CCOc2ccccc2C)cc1OC |
708,599 | S=c1nc(/N=C/c2ccco2)cc(N=Cc2ccco2)[nH]1 |
100,220,406 | CCC(=O)N(Cc1ccc(OC)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1 |
156,124,691 | Cn1ccnc1CCOc1nc(N2CC3CCC(C2)N3)c2cnc(-c3cccc4cccc(Cl)c34)c(F)c2n1 |
30,577,781 | COc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCN(C)CC2)c(OC)c1 |
90,220,588 | O=C(c1ccc(C(F)(F)F)cc1)N1CCC(=O)N2CC(Oc3cnc(C4CC4)cn3)CC2C1 |
32,768,212 | CC(C)(CNC(=O)c1ccc[nH]c1=S)N1CCc2ccccc2C1 |
89,010,947 | CCc1cc(C)cc(OC)c1/C(=C\O)C(=O)C1(N)CCCCC1 |
70,515,819 | CCOC(=O)CCNCCCOc1cc(Cl)ccc1O |
5,940,490 | CCOC(=O)C/C(C)=N\NC(=O)C1CC1c1ccccc1 |
89,554,587 | CC(C)(C)/N=c1/c(C(=O)c2ccccc2)c(N)oc2c(C(O[Si](C)(C)C(C)(C)C)N(O)C(C)(C)C)c3cccccc-3c12 |
16,876,311 | COCCNC(=O)Cn1cnc2sc(C(=O)OC(C)C)c(C)c2c1=O |
34,318,352 | CNS(=O)(=O)c1cc(C(=O)N(C)Cc2ccccc2)n(C)c1 |
163,294,312 | CC(CN1CCN2C(/C=C(\N)c3ccccc3O)=C(N)NCC2C1)C1CCN(CC2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1 |
87,863,238 | CCCC1=[C-]CC=C1.[Cl-].[Cl-].[Ti+4].c1ccc2[cH-]c(-n3ccc4ccccc43)cc2c1 |
17,895,701 | CCC(C)N1CCN(C)c2c1cc(C)nc2Oc1c(C)cc(C)cc1C |
72,843,705 | CCCc1nnc(N2CCC(O)(c3cccnc3)CC2)o1 |
141,173,754 | Nc1cccc(-c2n[nH]c(C3CCCCN3)n2)c1 |
67,855,470 | CO/C=C(/Cc1cccc(-c2ccccc2)c1)C(=O)O |
168,917,410 | C[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)NN(C[C@@H]1CCNC1=O)C(=O)[C@H](F)Cl |
22,465,875 | CCCCCCCc1c(F)c(F)c(F)c(F)c1C(=O)O |
160,552,720 | CO/N=C1/CC(C)(C)Oc2c1ccc(O)c2C.CON=C1c2cc(C)c(O)cc2CC1C.CON=C1c2ccc(O)c(C)c2CC1C |
53,689,220 | CC(CO)C(C)C(C)(C)C |
100,624,317 | Cc1nnnn1-c1ccccc1C(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 |
153,540,949 | CC.CC1CNCCC12CCNCC2.[Re] |
156,273,945 | O=C(CCC12CC3CC(CC(C3)C1)C2)N1CCN(c2ccc(O)cn2)CC1 |
42,001,493 | CCOC(=O)c1ccoc1COC(=O)c1ccc(OCc2cscn2)cc1 |
146,311,778 | Cc1nnc2n1-c1c(ccc(-c3cccc4c3ccn4S(C)(=O)=O)c1C(F)(F)F)NC2(C)C |
89,335,747 | O=Cc1ccc(Oc2ccccc2)cc1NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
147,610,770 | CC(NC(=O)c1c(N)[nH][n+]2cccnc12)c1cc2cccc(C#CC=O)c2c(=O)n1-c1ccccc1 |
44,387,389 | CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N... |
70,385,161 | OC1C2CCN(CC2)C1c1cnccn1 |
41,080,807 | COCCCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(OCc2ccccc2)c1 |
40,734,016 | C[C@@H]1CCc2c(sc(NC(=O)c3ccccc3Br)c2C(=O)Nc2cccc3ccccc23)C1 |
132,556,111 | CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@H]1CCCC/C=C/C(=O)O |
143,841,161 | Cc1ccc([S+](N)[O-])c(N(O)c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CCNCC4)c(C)c3)n2)c1 |
24,508,058 | FC(F)(F)c1cnc(Sc2nnc(NC3CC3)s2)c(Cl)c1 |
126,518,772 | C=C(/C=C\C=C(C)C)CNC(=C)c1c(C)cccc1-c1ccccc1 |
164,972,668 | c1ccc2cc3c(cc2c1)NC1c2cc(-c4ccc5oc6ccccc6c5c4)cc4c5ccccc5n(c24)C1N3 |
161,689,525 | CC(C)N1CCN(C(C)(C)C)CC1.CC(C)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.CC(C)N1CCN(C)CC1c1ccccc1.CC(C)N1CCN(CCC#N)CC1.CC(C)N1CCN(Cc2cccnc2)CC1.CC(C)N1CCN(c2ccccc2)CC1.CC(C)OCCCN1CCOCC1.CN(C)C1CCN(C(C)(C)C)C1.CN1CCC(N2CCN(C(C)(C)C)CC2)CC1.CN1CCN(C(=O)CN(C)C(C)(C)C)CC1 |
139,604,929 | C=CC1=C(C(=O)OC(OC(=O)C2CCCC2)SC)N2C(=O)C(NC(=O)C(=NO)c3csc(N)n3)[C@H]2SC1 |
44,468,967 | Cc1cc(Nc2cncc(Nc3cccc(NC(=O)c4ccccc4)c3)n2)n[nH]1 |
159,580,258 | CCN(CC)CCN1CCCCc2[nH]c(/C=C3\C(=O)Nc4ccc(Br)cc43)c(C)c2C1=O.CCN(CC)CCN1CCCc2[nH]c(/C=C3\C(=O)Nc4ccc(F)cc43)c(C)c2C1=O.CNCCN1CCCc2[nH]c(/C=C3\C(=O)Nc4ccc(F)cc43)c(C)c2C1=O.Cc1c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)[nH]c2c1C(=O)N(CCN1CCOCC1)CCC2 |
154,124,338 | CCn1cc(NC(C)=O)c(=O)c2cc([N+](=O)[O-])ccc21 |
125,780,563 | C/N=C1/S/C(=C\c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)C(=O)N1C |
155,615,787 | CCN(Br)S(=O)(=O)c1cccc(C(=O)OC)c1 |
57,677,275 | COCCOCCOC(=O)NCCCCC(NC(=O)OCCOCCOC)C(=O)NCCCOCCOP(=O)(O)OC |
91,773,431 | Cc1nccn1CCCNC(=O)CCC(F)(F)F |
167,711,093 | Cc1nc(NCc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)nc2c1CC(=O)[C@H]([C@H](C)OC(C)(C)C)N2C.S.S |
58,495,141 | CCOC(=O)N1CCc2cc3c(cc2CC1)N(C)C(=O)CC3 |
71,201,224 | CS(=O)(=O)c1cccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)c1 |
140,093,831 | N#Cc1c(F)c(Oc2ccc(CCCCCCBr)cc2-c2ccccc2)c(Oc2ccc(CCCCCCBr)cc2-c2ccccc2)c(F)c1C#N |
155,388,250 | Cn1cc(C(=O)O)c2ccc(N3CCN(CCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)C(C)(C)C3)cc21 |
289,206 | C#CCC(B1OCCO1)B1OCCO1 |
66,677,959 | CC(O)C1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(OP(=O)(Oc3ccccc3)Oc3ccccc3)C(C)[C@H]12 |
166,530,326 | O=C(O)[C@@H]1CN(S(=O)(=O)c2ccccc2C(F)(F)F)CCN1 |
87,845,167 | O=CCc1cc(S(=O)(=O)c2ccccc2)ccc1OCc1ccccc1 |
25,644,892 | O=C(c1ccc(-n2cc(Br)cn2)cc1)N1CCC(c2nc3ccccc3o2)CC1 |
20,746,744 | CCOC1CCC(C)C(C)O1 |
68,323,457 | COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCC6(CCOCC6)N5C(C)=O)[nH]4)cc3)cc2)[nH]1)C(C)C |
88,893,386 | C[C@@H](NC(=O)[C@H]1[C@@H](Nc2nc(Cl)ncc2F)[C@@H]2C=C[C@H]1C2)c1ccc(O)cc1 |
46,778,849 | Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)c2)cc1 |
160,853,381 | CCOC(=O)[C@@H]1CC=C(C)CC1.CCOC(=O)[C@H]1CC=C(C)CC1 |
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