CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
57,079,809 | CC(C)C(=O)Nc1ccc(C(F)(F)F)cc1O |
53,076,454 | CCCCOc1ccc(C2CC3C4NN=C(CCC(=O)NCc5ccc(C)o5)N4C=CN3N2)cc1 |
98,204,617 | CC(=O)Nc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@]2(N[C@@H]3Cc3c[nH]c4ccccc34)C(=O)Nc3c(C)cc(C)cc32)cc1 |
125,683,734 | O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1 |
14,726,541 | CCOC(=O)c1ccc(N2COC(c3ccc4c(c3)C(C)(C)CCC4(C)C)C2)cc1 |
1,301,156 | CCN1CCN(CCOc2ccc(F)cc2)CC1 |
31,435,035 | Cc1ccccc1-c1nnc(SCc2noc(-c3ccco3)n2)o1 |
142,266,398 | C=C/C(=C\SC)c1ccc(CCC)cc1 |
100,091,595 | Cc1nc(N)ncc1C(=O)N1CCC[C@@H](Cn2ccnc2)C1 |
123,396,818 | CO[Si](C)(C)O[Si](C)(C)Oc1ccc(-c2nc3ccc4c(ccc5nc(-c6ccc(O[Si](C)(C)O[Si](C)(C)OC)cc6)sc54)c3s2)cc1 |
70,786,393 | Cc1nc(C)c(C(=O)Nc2nn(C)c3cccc(N4CCOC4=O)c23)s1 |
18,373,673 | CC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)n1c(=O)n(C(Br)(Br)C(Br)(Br)C(Br)(Br)C(C)(Br)Br)c(=O)n(C(Br)(Br)C(Br)(Br)C(Br)(Br)C(C)(Br)Br)c1=O |
139,414,588 | C[C@H](N[S@+]([O-])C(C)(C)C)c1cccc(OC(F)F)c1 |
155,406,466 | COC(=O)OC1CCN(C)C(=O)N1O |
9,956,041 | NC1CCC(Nc2nc(NCCc3ccc4c(c3)OCO4)c3ncn(C4CCCC4)c3n2)CC1 |
157,134,479 | COc1cc2ccnc(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(F)CC6)C[C@H]5/C=C\CC[C@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C(F)(F)F)C(=O)N4C3)c2cc1Cl |
89,929,234 | CC1(C)c2cc(-c3ccc4c(c3)sc3ccccc34)cc3ccc4cc(-c5ccc6ccc7cccnc7c6n5)cc1c4c23 |
124,110,765 | CCOCC(O)C(c1cccc(C)c1)N1CCNCC1 |
85,973,843 | CCCCCC(C)CCCC(C)CCCC(C)=CCC1=C(C)C(=O)c2ccccc2C1=O |
118,717,985 | CC(C)=CCC[C@H](C)c1ccc(C)c(CNCCO)c1O |
167,358,454 | CCC(=O)Nc1nc(F)ccc1N |
11,675,834 | COC(=O)C(C(=O)OC)c1ccc2cc(-c3ccc(OC)c(C(C)C)c3)ccc2c1 |
92,234,623 | CN(C)C[C@H]1CCC[C@H](CN(C)C)C1=NO |
126,086,073 | C#CCOc1c(CC=C)cc(C2C3=C(CC(C)(C)CC3=O)N(CCC)C3=C2C(=O)CC(C)(C)C3)cc1OC |
139,686,114 | CCCOc1ccc(C=C2CN(CC(=O)O)CS2)cc1 |
68,182,871 | N#Cc1cccc(F)c1-n1cc(CN2CCC3(CC2)OCC(F)(F)c2cc(Cl)sc23)cn1 |
23,497,615 | CCC(OC)=C1C(=O)C=CC1=O |
22,594,116 | COCCOc1nccc(Cl)n1 |
20,770,581 | CCCOc1ccc(N2CCN(CCNCC(F)(F)F)CC2)cc1 |
11,470,042 | O=C(O)c1cc2sccc2n2nnnc12 |
126,676,815 | CCc1cc(C2CCNC2)ccc1Cl |
20,500,134 | CCCCCCCCC1CC=C(c2ccc3cc(OC)ccc3c2)CC1 |
145,594,449 | Cc1c(C2CN3CCN(C)CC3CN2)ccc(F)c1C#N.O=CCc1ccc(-n2cnnn2)nc1 |
67,429,699 | [H]/N=c1\n(Cc2ccc(Br)cc2)c2ccccc2n1C(C1=CC=CCC1)C1=COC=CO1 |
21,901,782 | CN1C=CN(CC2CCCN2c2ccc(N)cc2)C1 |
150,211,362 | [CH3-].[H][C-]=C(C)C.[Hf+4].c1ccc2cc(-c3cccc4[cH-]ccc34)ccc2c1.c1ccc2cc(-c3cccc4[cH-]ccc34)ccc2c1 |
144,180,525 | C=O.CCc1ncc(NC2CCC(CC)CC2)cc1OCCc1cccc(Cl)c1 |
90,247,712 | NC(=O)C[C@H](N)C(=O)N1CCC[C@H]1C=O |
88,752,432 | CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N)C(=O)O)[C@H](O)CCCC(=O)O |
144,345,064 | N/C(=C(/Cl)c1cc(Br)ccc1N)[N+](=O)[O-] |
77,106,654 | CNc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12 |
166,476,841 | C[C@@H](Nc1nc2nccn2c2c1CNC2)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1 |
25,642,850 | Cc1cc(C)nc(N2CCN(C(=O)C3CCCC3)CC2)n1 |
6,403,114 | CCc1ccc2[nH]c3nc(SCC(=O)N4CCC[C@@H](C)C4)nnc3c2c1 |
141,167,517 | CC(C)(C)OC(=O)N1C=CC2=NCSC2=C1 |
154,632,219 | CNc1cc(C)nc(Nc2ccc(Cl)c(-n3cc(CN(C)C(C)=O)nn3)c2Cl)n1 |
144,087,575 | OCc1cc2ccccc2c(Cl)n1 |
164,535,402 | CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCn6nc(C(=O)N7CCCC7)cc6C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12 |
144,833,241 | CC.CNc1ccc(C)cc1F.NC=O |
135,411,090 | CC(C)(C)c1ccc(NC(=O)CSc2nc(C3CCCCC3)c(C#N)c(=O)[nH]2)cc1 |
168,284,966 | COc1c(O)c(CN2CCN(S(=O)(=O)c3cccc4ccccc34)CC2)c2c(c1O)C1O[C@H](CO)[C@@H](O)[C@H](O)C1OC2=O |
91,857,511 | CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)OC(O)[C@@H]3NC(C)=O)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@... |
170,308,382 | CCN(c1ccc(Cl)cc1CNCC(C)(C)C)S(=O)(=O)c1ccc2occ(C)c2c1 |
72,126,735 | CC(C)(C)CC(=O)Nc1ccc(CC(=O)NC2(C#N)CC2)cc1 |
134,569,987 | CC[C@H](NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)[C@H](C)CC)c1nccs1 |
70,325,078 | CCCC(=O)NC1=CC=CC(c2cccc(CNc3cccnc3N)c2)C1 |
57,679,284 | C=CC=CC1N(CCCCC)c2ccccc2C1(C)C |
71,036,430 | c1ccc(C2(c3ccccc3)c3ccccc3N(c3cc4c5ccccc5n5c6ccccc6c(c3)c45)c3ccccc32)cc1 |
135,468,302 | CC(C)C(=O)Nc1nc2c(ncn2C2OC(CO)C(O)C2O)c(=O)[nH]1 |
4,796,880 | COc1ccc(OCCSc2nnc3cc(C)c4ccc(OC)cc4n23)cc1 |
168,953,516 | N#Cc1cnc(Nc2cc(-c3c(OCC4(CN)CC4)ccc4c3OCC4)[nH]n2)cn1 |
89,819,990 | O=C(NCCl)c1c(F)ccc(OCc2nc3cc(Cl)ccc3s2)c1F |
168,893,171 | CC(C)(C)OC(=O)NCCCCCCCSc1ccc([N+](=O)[O-])cc1 |
153,618,399 | CCCCCCCCCCCCCCC(C)C(=O)OCC(CCCC)CCCCCCCC |
166,720,655 | COc1ccc(CCC(OC(=O)[C@@H]2CCCCN2C(=O)C(c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCc3cn(CCOCCOCC(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)c2)cc1OC |
161,400,869 | C.C.C.C.C.C.CC[SiH](C)C.CC[Si](C)(C)C.CC[Si](C)(C)OC |
46,208,207 | CN1CCN(C2(CN(Cc3cc4ccccc4n(C)c3=O)C(=O)C3CCCCC3)CCC2)CC1 |
125,706,289 | COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)c1 |
157,044,538 | Cc1nc2nc(N3CCO[C@@H](c4cnn(C)c4)C3)nc(C3CCC(Cl)CC3)c2nc1C |
69,162,678 | COc1cc(OC)cc(-c2cn(-c3cc(N4CCC(O)C4)ccc3C(F)(F)F)c(=O)c3[nH]ccc23)c1 |
135,294,053 | CCc1ccc(C(C)(S)SC)s1 |
42,626,759 | CC[C@@H](C)CCC[C@H](C)CC |
142,847,357 | CCOc1ccc(/C=C(\NC(=O)c2ccc(Cl)nc2)C(=O)NCCO)cc1 |
138,529,662 | Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@H](N)CCCNCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
88,176,470 | CC1=C(C)C(C)(C(C)(C)C)[C-]=C1O[Si](C)C.CC1=C(C)C(C)(C(C)(C)C)[C-]=C1O[Si](C)C.[Cl-].[Cl-].[Zr+4] |
57,428,866 | CS(=O)(=O)c1ncc(C#N)c(-c2cccs2)n1 |
135,624,171 | CC(C)(C)CC(=O)N1CCC[C@H](c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[nH]2)C1 |
10,220,225 | C[C@@H]1[C@H](C)C(c2ccccc2)=CC[C@@H]1C(=O)O |
124,649,243 | CCN1c2cc(C)c(/C=N\NC(=O)c3ccc(Cl)cc3Cl)cc2[C@H](C)CC1(C)C |
145,226,545 | CC1(C)CCCCC1.COC(=O)c1ccc2nc(Cc3ccc(C(C)C)cc3)[nH]c2c1 |
22,503,471 | CCCC[Sn](CCCC)(CCCC)c1ccc2c(c1)CC(C(=O)OCC)C2 |
89,088,259 | CC(F)(F)C(=O)OC12CC3CC(C1)CC(C(=O)OCCC(F)(F)C(F)F)(C3)C2 |
89,335,640 | C=Cc1ccc(C(=O)O)c(NC(=O)c2ccccc2)c1 |
89,484,672 | COc1ccc(S(=O)(=O)ON=C(C#N)c2ccc(SC)cc2)cc1[N+](=O)[O-] |
157,072,849 | CC[C@]12CO[C@@H](C1O[P@]1O[C@H](C[Si](C)(c3ccccc3)c3ccccc3)[C@@H]3CCCN31)[C@H](n1cnc3c(NC(=O)c4ccccc4)ncnc31)O2 |
129,620,470 | CN1C[C@@H]2CCC[C@H]1CN(C(=O)c1cncc(O)c1)C2 |
170,603,758 | CC.CC.CC.CC(C)CCN1CCN(C)CC1.CCc1ccnn1C |
141,818,114 | CC1CC=C(C(=O)NC(C(=O)O)C(O)C2=CC=C(CN3CCCC3)C2)CC1 |
97,415,430 | CCOC[C@@H]1CN(C(=O)C[C@H]2C=CCC2)Cc2cnn(CC)c21 |
167,076,180 | C=CC(=O)N1CCN(C(=S)c2cc(Cl)c(-c3c(O)cccc3F)c(F)c2N)C(C(F)F)C1 |
137,629,477 | [H]/N=C1\NC(=O)C(Cc2ccc(C(C)=O)cc2)S1 |
167,641,795 | CC1(N)CCN(C2=Nc3ncc(Sc4ccc(C5(C#N)CCC5)cc4)nc3C2)CC1 |
164,076,367 | O=c1c2n(c(=O)c3n1CC1=C(C=3)[IH]I=CN1C1CCCCO1)Cc1c(ncn1C1CCCCO1)C=2 |
125,735,592 | CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)N/N=C\c2ccncc2)cc1 |
97,340,580 | Cc1ccc(-c2noc(N3CCN(C(=O)[C@H]4CCCO4)CC3)n2)cc1 |
21,704,084 | CCOC(=O)c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc(F)cc1 |
169,044,283 | c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3c4cccc(N(c5ccccc5)c5ccc(C6(c7ccccc7)c7ccccc7-c7ccccc76)cc5)c4n(-c4ccccc4)c3c2)cc1 |
26,455,439 | COCCNc1nc(-c2cccnc2)nc2sc3c(c12)CCCC3 |
118,340,205 | CCC[C@@H]1CC(=NNS(=O)(=O)c2ccc(C)cc2)C[C@@]2(O1)C(=O)Nc1ccccc12 |
137,287,184 | Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)O)C(O)O)cc3)nc2c(=O)[nH]1 |
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