CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
141,910,841 | C=CCOC(=O)OCCNC(=O)C(=O)C(CCC)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)C(NC(=O)CC(C)(C)C)C(C)(C)C |
125,479,118 | CCCCOc1ccc(-c2ccc(OCCCC)c(F)c2Cl)c(F)c1F |
134,241,714 | Cn1cnc(CN(CCN2CCN(c3cc(Cl)c(Cl)cc3C(=O)c3ccnc(-c4ccn[nH]4)n3)CC2)C(=O)Cn2nnc3c2CCC2C(CC3)C2COCCC(C)(C)C)c1 |
41,387,206 | CCOc1cccc2c(C)nc(Nc3ncc4c(n3)C[C@H](c3ccco3)CC4=O)nc12 |
121,430,963 | Fc1ccccc1N(c1ccccc1)c1ccc2cc3c(cc2c1)C(c1ccccc1)(c1ccccc1)c1c-3c2ccccc2c2cc(N(c3ccccc3)c3ccccc3F)ccc12 |
100,046,955 | COc1cc(CNC(=O)c2cc(Cl)ccc2OCc2ccccc2)ccc1OC(C)C |
136,401,108 | CN1CCC(Cc2nc3nc[nH]c(=O)c3n2Cc2ccc(F)cc2)CC1 |
11,042,729 | CCC(C(=O)OC)(C(=O)OC)c1ccccc1 |
69,563,156 | COc1cccc(CN2C=NC(c3ccccc3)C2c2ccccc2)c1OC |
166,861,585 | c1ccc(-n2c3ccccc3c3ccc(N(c4ccc(-c5ccc6ccccc6c5)cc4)c4cccc5oc6cnccc6c45)cc32)cc1 |
49,661,837 | Cc1cc(C)c(NC(=O)Cn2nc3c(-c4nc(-c5ccc(F)cc5)no4)cccn3c2=O)c(C)c1 |
52,211,068 | O=C(Nc1ccc(-c2nccs2)cc1)[C@@H]1C[C@H]1[N+](=O)[O-] |
156,827,064 | C/C=C\C(=C/C)n1c2ccccc2c2c(-c3ccc4c(c3)C(C)(C)C3=C4CC(c4ccccc4CCC)C=C3)cccc21.Cc1ccc(-c2ccc3oc4ccccc4c3c2)cc1.Cc1cccc(-c2ccccc2)c1 |
57,710,990 | C/C(=C/CN(CC(C)C)C(=O)C1CC1)c1ccccc1 |
165,064,433 | CC1C=C2CCCCCCCCCCC(CC1C)O2.CC1CC(=O)CCCCCCCCCCC(=O)CC1C |
70,438,593 | CCC(=O)CC(CC(=O)N1CCOCC1)(Cc1cccc2ccccc12)C[C@H](N)C(=O)O |
146,543,849 | Cc1cc(C)c(-c2ccc3c4ccccc4n(-c4cncc(-n5c6ccccc6c6ccc(-c7c(C)cc(C)cc7C)cc65)c4-c4cccc(C#N)c4)c3c2)c(C)c1 |
89,230,726 | Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1ccc2nc(Nc3cccc(OC(C)C)c3)sc2c1 |
124,870,145 | CCOC[C@@H]1CN(C(=O)CC2Cc3ccccc3C2)Cc2cncn21 |
95,216,029 | OCCN1CCC(Cn2ccnc2[C@@H]2CC=CCC2)CC1 |
53,879,916 | CCOC(=O)CSc1cc(N(C(C)=O)C(=O)C2=C(C(=O)OCOC)CCCC2)c(F)cc1Cl |
70,580,144 | C=CCC1Oc2ccccc2O1 |
58,133,466 | CCC(=O)OC(C)(C)COc1ccc(-n2ncc3cc(-c4ccc(Cl)cc4)sc3c2=O)cc1OC |
88,916,242 | CC(OCCCC[C@H](CNCc1ccccc1)OC(N)=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
137,020,773 | O=C1N/C(=N\c2ccc(Cl)cc2)S/C1=C\c1cccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 |
159,042,844 | C.COc1ccc(B(O)O)cc1NC(=O)OC(C)(C)C.COc1ccc(Br)cc1NC(=O)OC(C)(C)C |
143,579,376 | O=C(CN1C(=O)CCCC1c1ccc(F)c(F)c1F)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21 |
140,386,529 | C=C(C(N)=O)C(Cl)C(C)(C)C |
166,022,021 | CCCCOc1ccc2c(c1)CCC1C2CC[C@@]2(C)[C@H]1C(OC(C)=O)C(OC(C)=O)[C@@H]2OC(C)=O |
57,757,751 | C#Cc1ccc(C(=O)NC(C(=O)Nc2ccc(N3CCOCC3=O)c(C)c2)C2CCNCC2)s1 |
163,376,500 | C=CC(=O)N1CC[C@@H](N2CC(C#Cc3c(-c4ccc(Oc5ccccn5)cc4)c4c(N)ncnc4n3C)C2)[C@@H](O)C1 |
136,203,420 | O=c1cc(CC2CCCCC2)[nH]c2n[nH]c(C3=CC=C3)c12 |
129,170,712 | CC(C)C(=O)c1[nH]c2ccccc2c1CN1CCCC1 |
167,706,268 | COc1cc(-c2cnc3cc(OC4(C#N)CCCC4)ccn23)cc(OC(F)F)c1C(=O)CC1CC1.N#CC1(Oc2ccn3ccnc3c2)CCCC1 |
159,857,286 | C.CC(C)c1csc(NCCN2CCCCC2)n1 |
946,882 | CC(C)[C@H]1Cc2c(sc3[nH]c(=S)[nH]c(=S)c23)CO1 |
129,196,315 | CC1=NCCC=C1[N+](=O)[O-] |
88,637,993 | CCOC1=C[C@H](CC=O)C(CCCNCCCc2cc(OCC)cc(OCC)c2)(C(C)C)C(OCC)=C1 |
134,144,226 | Cc1ccc(-n2c(C)cc(/C=N\OCc3ccccc3)c2C)cc1 |
110,164,865 | CC(=O)N1CCN([C@@H]2CC[C@@H](N(C)C(=O)COc3ccc4c(c3)cc(C)n4C)[C@H]2O)CC1 |
4,060,847 | ICCCCCCCCCCCI |
132,053,161 | CC[C@@H](Sc1ccc2nnc(-c3ccccc3OC)n2n1)C(N)=O |
127,053,899 | FC(F)(F)c1cccc(Nc2ccc3c(c2)C=[N+](c2ccccc2)C3CCCN2CCOCC2)c1 |
118,645,028 | C=CC[N+]1(C)CCCC1.COCCOCCOCCOCCC(=O)[O-] |
70,929,665 | COCCCN1CCc2cc(NS(=O)O)sc2S1(=O)=O |
146,187,326 | c1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccncc5)nc(-c5ccccn5)n4)cc3-c3cccc4cccnc34)cc2-c2ccccc2)cc1 |
33,028,687 | CC[C@H](N1CCOCC1)n1nnc2ccccc21 |
129,466,606 | Cn1ccnc1CN(C(=O)c1n[nH]c2ccccc12)[C@H]1CC12CCNCC2 |
167,064,388 | O=C1/C(=C/c2cc3cc4c(cc3s2)-c2cc3sc(C=C5C(=O)c6ccccc6C5=O)cc3cc2C42CCCCC2)COCc2ccccc21 |
10,667,675 | CCC(=O)c1ccccc1OCC(O)CN1CCC(O)(c2ccccc2)CC1 |
156,245,039 | O=C(O)c1ccc(-c2cc(F)cc(-c3ccc(C(=O)O)cc3)c2S(=O)(=O)O)cc1 |
29,566,817 | NC(=O)c1cc(Cl)ccc1OCc1noc(-c2cccs2)n1 |
12,784,733 | O=C(O)c1cc(O)ccc1N1CCCCCC1 |
134,797,822 | COCCCNC(=O)c1ccc2nnc(-c3ccc(OC(F)(F)F)cc3)n2c1 |
44,632,735 | Cc1cncc(C(=O)NC23CC4CC(CC(NC(=O)c5cccc(F)c5)(C4)C2)C3)n1 |
126,072,966 | Cc1ccc(S(=O)(=O)Oc2ccc(Br)cc2/C=C(\C#N)c2nc3ccccc3[nH]2)cc1 |
12,448,555 | CN(C)c1ncc(Br)s1 |
53,068,899 | Cc1c(S(=O)(=O)N2CCCCC2)cc(C(=O)Nc2ccc(C(C)C)cc2)n1C |
143,087,507 | C/C(=N\C#N)N(CC(N)=O)c1ccccc1NC1CCN(C2CCCCCCC2)CC1 |
46,268,017 | Cc1ccc(Nc2cc(Nc3ccc(NC(=O)CCc4ccccc4)cc3)nc(C)n2)cc1 |
87,921,646 | OC[C@@H]1O[C@@H](N2C(=S)N=C3C=NC(=S)N=C32)C[C@H]1O |
47,016,019 | O=C1NC(=O)C2(CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)N1 |
169,911,214 | C1=Cc2c(c3nc(-c4ccc(-c5cc6ccc7c8c(ccc(c5)c68)=CCC7c5ccnc6c7c(ccc56)CCC=N7)cc4)c4ccccc4c3c3ccccc23)CC1 |
88,232,416 | C/C=C(\CC)Oc1c(OC)c(=O)n(CC)c2cc([N+](=O)[O-])ccc12 |
97,961,903 | CCOC(=O)/C=C/C(=O)OCC(=O)N1N=C2/C(=C\c3ccc(OC)cc3)CCC[C@H]2[C@@H]1c1ccc(OC)cc1 |
143,256,460 | C.C=C(C)C(/C=C\N)=C\C(C)=C/C.CC |
161,904,254 | C.C.C.CN(C)C(C)(F)F.C[C@@H]1CO[C@@H]2CO[C@@H](c3ccccc3)OC2[C@@]1(C)F.C[C@H]1C2O[C@H](c3ccccc3)OC[C@H]2OC[C@@H]1O.C[C@H]1CO[C@@H]2CO[C@@H](c3ccccc3)OC2C1=O.C[C@H]1CO[C@@H]2CO[C@@H](c3ccccc3)OC2[C@@H]1O.C[C@H]1CO[C@@H]2CO[C@@H](c3ccccc3)OC2[C@@]1(C)F.C[C@H]1CO[C@@H]2CO[C@@H](c3ccccc3)OC2[C@@]1(C)O.C[C@H]1CO[C@@H]2CO[C@@H... |
70,109,879 | O=C(O)C(Cc1ccc(Cl)cc1Cl)C1CNC(=O)N(Cc2ccccc2)C1 |
68,191,052 | CN1C(=O)c2sc(N3CCOCC3)cc2C1c1ccc(Cl)cc1 |
37,897,430 | COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccc3-n3ccnc3)cc2)cc1 |
58,362,927 | CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CC[C@]2(O)C(=O)CSc1nc2ccccc2[nH]1 |
167,037,247 | Cc1ccc2c(cnn2C2CCCCO2)c1-c1c(C#N)c(Cl)cc2ccccc12 |
118,487,345 | c1cc2cc3c(cc2s1)CCS3 |
53,945,091 | O=C(NCCC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O)c1ccc(C(F)(F)F)cc1F |
67,101,185 | CC1(C)C=CC=CC1C(O)(c1ccccc1)C(O)(c1ccccc1)c1ccccc1 |
88,392,900 | CC(C)O[B-]C(C)(C)C(C)C |
158,786,575 | CC1(C)OB(c2ccc(N3[B]Nc4cccc5cccc3c45)cc2)OC1(C)C |
118,378,548 | CC(C(=O)O)C(N)(CCCCN1CCOCC1)C(=O)O |
142,386,197 | CNC(=O)CN(C)CCN(C)CCCOC |
54,306,783 | CC(=O)CC(=O)C=Cc1ccc(C)cc1 |
98,324,439 | COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)c1C |
93,477,485 | CCCC[C@@H](C)CCC=O |
118,642,976 | Cc1coc2c(-c3ccc(OCc4nc(C(=O)O)cs4)cc3)cc(F)c(F)c12 |
163,566,517 | CCc1cccc(-n2nnn(C)c2=O)c1N(C)Cc1cccc(N)c1Br |
9,887,577 | CN(C)Cc1ccc(/C=N/Nc2ncnc3c2cnn3-c2cccc(Cl)c2)cc1 |
145,581,822 | CC.Cc1cccc2c1oc1c(N(c3ccccc3)c3cc(C(C)C)c4ccc5c(N(c6ccccc6)c6cccc7c6oc6c(C)cccc67)cc(C(C)C)c6ccc3c4c65)cccc12 |
156,422,060 | Nc1nc2c(ncn2C2OC(COP(=O)(O)OC3C(n4cnc5c(N)ncnc54)OC(COP(=O)(O)O)[C@@H]3O)C(O)C2O)c(=O)[nH]1 |
142,268,395 | C1CCCCC1.CC.CC.CC.CCCC(NC(=O)C1CCCN1C(=O)CNC(=O)c1ccccc1C(C)=O)C(C)=O.C[C@@H](NC(=O)CNC=O)c1ccccc1.O=CNP |
167,277,352 | c1ccc(-c2ccc(N(c3cccc4c3Oc3ccccc3C43c4ccccc4-c4ccccc43)c3cccc4ccc5c6ccccc6oc5c34)cc2)cc1 |
160,802,781 | COC(=O)/C=C\CCCc1ccccc1.COC(=O)[C@@H]1CCC[C@H]1c1ccccc1 |
124,387,595 | COc1ccc(CSCC(=O)N/N=C\c2ccc(OCC(=O)N[C@H](C)c3ccccc3)cc2)cc1 |
118,666,505 | CC(C)(C)OC(=O)C1(CCO)CCS(=O)(=O)CC1 |
140,887,309 | CC(C)(C)c1ccc(N(c2ccc(/C=C/c3ccnc(-c4cc(/C=C/c5ccc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)cc5)ccn4)c3)cc2)c2ccc(C(C)(C)C)cc2)cc1.CCOC(=O)c1ccnc(-c2cc(CC)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2] |
91,048,706 | CC(C)(O)C(=O)c1ccc(COCCCOCc2ccc(C(=O)C(C)(C)O)cc2)cc1 |
15,937,814 | CNS(=O)(=O)c1ccc(OCCCN2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)cc1 |
139,558,711 | CCC=NNC(=O)c1ccc(CNC(=O)c2ccccc2)cc1 |
141,193,703 | CC(C)n1cc2c(n1)CCN(CCc1ccccc1)CC2 |
161,420,206 | CCC(C)(C)C(=O)OC(C)c1ccccc1.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(OC(C)OC2CCCCC2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OC2CCCCC2)cc1.CCC(C)c1ccc(OC(C)OCCOC2CCC(c3ccccc3)CC2)cc1 |
145,112,287 | CNC(=O)c1c(NCc2cc(C)c(O)c(C)c2)n[nH]c1NC1=CC(C)=C(N2CCN(C)CC2)NC1 |
50,940,189 | Cc1nnc(NC(=O)/C=C/[C@H](CCc2ccccc2)NC(=O)[C@@H]2CCCCN2)s1 |
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