CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
88,074,845 | CC(C)(C)OC(=O)N1CCCCC1Nc1nc2ccccc2s1 |
87,137,811 | COc1ccc([C@@H](C)Nc2nc(Cl)ncc2F)cc1 |
12,381,612 | CCNC1CCc2c(ccc(O)c2O)C1 |
20,882,562 | COc1ccc(C(=O)c2cnc3ccc(OC)cc3c2N2CCC(C)CC2)cc1 |
99,534,105 | CCN1CCN(c2ccccc2NC(=O)C[C@@H]2CCOc3ccccc32)CC1 |
131,047,074 | CC(C)=NOCc1ccc(C#N)cc1 |
139,879,029 | COc1ccc2c(c1)OC[C@@H](c1cccc(O)c1)[C@H]2c1ccc(OCCN2CCCC2)cc1 |
134,219,470 | C1=CC(c2ccc(-c3nc(-c4ccccc4)c4cc(-c5ccc6c7ccc8ccccc8c7n(-c7ccccc7)c6c5)ccc4n3)cc2)Cc2c1n(-c1ccccc1)c1ccccc21 |
66,632,301 | Cc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)ncc1-c1cncnc1 |
90,084,416 | C=CCCCC(=O)OC/C=C/CCCC(=O)OCC=C |
118,082,569 | CCCC(CC1CC(=O)c2c(C)c(CCCC(C)(C)C)cc(C(C)C)c2C1)C(CC)C(=O)CC(C)=O |
122,609,034 | C#CCCCNC(=O)c1ccc(C2(O)N=C3N=CC=C4c5ccccc5N=C2N43)cc1 |
28,664,162 | C[C@H]1Cc2cc(S(=O)(=O)N3CCCCC3)ccc2N1 |
140,747,993 | O=C(O)CN(Cc1ncco1)Cc1ncco1 |
156,723,830 | C.C/N=C/C(Cl)=C\N.C=C(Cc1ccc(CCCCC2CCCNCC2)cc1F)N1CC(CNCCCCC(C)CC)C1.CC.CC |
89,777,053 | Cc1nnc2sc(C(=O)NCc3ccc(S(C)(=O)=O)nc3)c(N)c2c1C |
87,759,774 | CCC(CCCc1c(OC(F)(F)F)cccc1OC(F)(F)F)CC(CN)C(=O)O |
166,726,912 | CC(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)NCCCCCNC(=O)CCC(C(=O)OC(C)(C)S)N1CCN(CC(=O)OC(C)C)CCN(Cc2cccc(C(=O)OC(C)(C)C)n2)CC1)C(=O)OC(C)C)C(=O)OC(C)(C)C |
68,536,334 | O=c1ccc(C(c2ccccc2)c2ccccc2)nn1CCOC1CCCCO1 |
49,671,456 | CC(C)Sc1ncc(-c2ccc(Br)cc2)n1Cc1ccco1 |
160,546,581 | C/C(=C/Cc1cccc2c(C(=O)c3sc(C(=O)O)c(-c4c(CO)[nH]c5ccccc45)c3O)c[nH]c12)CO.C/C(=C\Cc1cccc2c(C(=O)c3sc(C(=O)O)c(-c4c(C5CC5)[nH]c5cc(F)ccc45)c3O)c[nH]c12)CO.CC(CO)CCc1cccc2c(C(=O)c3sc(C(=O)O)c(-c4c(C5CC5)[nH]c5ccccc45)c3O)c[nH]c12.COc1ccc2[nH]cc(-c3c(C(=O)O)sc(C(=O)c4c[nH]c5c(C/C=C(\C)CO)cccc45)c3O)c2c1 |
132,239,018 | CC[C@H]1OC(=O)CC[C@H](C)C[C@@H](CCn2cc(Cn3nnc4ccccc43)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1COC1OC(C)C(O)C(OC)C1OC |
1,273,915 | O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccc(OC(F)(F)F)cc1 |
87,349,354 | O=C(NO)[C@H]1C[C@H](Oc2cccc3ncccc23)CC[C@@H]1C(=O)N1CCN(c2ccccc2)CC1 |
70,330,898 | CC(C)(C)OC(=O)N[C@H](C(=O)O)C12CC3(O)CC4CC(C3)[C@H]1C42 |
18,983,387 | CCC(C)/C=C/C#N |
58,325,214 | COCCOc1ccccc1CNc1ncc(C#N)c(NCC23CC4C[C@H](C2)C(NC(=O)OC(C)(C)C)[C@@H](C4)C3)n1 |
70,972,386 | O=[N+]([O-])C[C@@H](CCO)c1ccccc1C(F)(F)F |
165,027,455 | Clc1nc(-c2ccc3ccccc3c2)nc(-c2ccc3ccccc3c2)n1.Clc1nc(-c2cccc3ccccc23)nc(-c2cccc3ccccc23)n1.Clc1nc(-c2ccccc2)nc(-c2ccc(-c3ccccc3)cc2)n1.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1 |
100,790,241 | Cc1ccc(S(=O)(=O)N(C)CC(=O)N2c3ccc(Br)cc3C[C@@H]2C)cc1 |
95,786,900 | Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)N[C@H](C)C(C)(C)C)c1 |
97,830,746 | O=C(Nc1ccncc1F)N1CCOC[C@@H]1C1CC1 |
1,534,383 | N#C/C(=C\c1ccc(OCc2cccc(C(=O)O)c2)cc1)C(=O)NC[C@@H]1CCCO1 |
143,355,853 | C#CCCC(NC(=O)[C@@H]1[C@@H](C=C(C)C)CCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NCC=C |
98,112,565 | Cc1ccc(CS(=O)(=O)N[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1 |
140,503,337 | CCCCCCCCCCCCCCCC(=O)NC1CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1O)N2C)OCO4 |
87,543,745 | CCOC(=O)C1=C(c2ccc(Cl)cc2)c2ccc(OCCCc3ccccc3)cc2/C1=[N+](/C)O |
91,162,213 | CC(C)CCC(=O)O[C@@H](C)COC(=O)[C@@H](N)Cc1ccc(OC(=O)CC(C)(C)C)c(OC(=O)CC(C)(C)C)c1 |
117,829,678 | CC(C)(C)c1cc(NC(=O)N[C@H]2CC[C@@H](CCc3ccc4nnc(N5CCCCC5)n4c3)c3ccccc32)n(-c2ccc(Cl)c(OCCCOS(C)(=O)=O)c2)n1 |
68,117,905 | CN1CCC(CC2C(O)C(O)CC3(O)CCCC23O)C1 |
126,125,382 | CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4cc(Br)ccc4Br)o3)c(=O)n2[C@@H]1c1cccs1 |
140,218,010 | C=CC(=O)OCCOCCOCCNC(=O)Oc1ccc2c(O)cccc2c1 |
97,909,751 | COc1cccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(C/C=C\c3ccccc3)c(=O)n2C)c1 |
167,681,306 | C.CC(=O)O[C@H]1C[C@@]2(C)C3CCC4C(C)(C)C(=O)C=C[C@@]45C[C@@]35CC[C@]2(C)C1C1(C)CC[C@H](C(C)(C)OC(C)=O)O1.CC1(C2[C@@H](O)C[C@@]3(C)C4CCC5C(C)(C)C(=O)C=C[C@@]56C[C@@]46CC[C@]23C)CC[C@H](C(C)(C)O)O1 |
154,651,269 | CC(Cc1ccc(-n2ccc(NC(=O)N3CCNCC3)nc2=O)cc1)N(C)C1CCC(CN)CC1 |
135,262,621 | CCOC(=O)C1CC1c1cnc(Cl)cn1 |
130,310,650 | Cc1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)[C@@H]1C2 |
66,990,942 | CCOC(=O)C1=CC=CC2=N[C@H]3N[C@H](C(=O)OCc4ccccc4)C(C(=O)OCc4ccccc4)=C3[C@@H]12 |
98,045,042 | CCCCCCCOc1ccccc1/C=N\NC(=O)[C@H](OC)c1ccccc1 |
22,380,579 | CCN(CC)C(=O)c1ccc(Cc2cccc(OCCN3CCC(n4c(=O)[nH]c5ccccc54)CC3)c2)cc1 |
136,404,377 | Cc1cc(C)c(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[nH]5)C=C4)C=C3)c(C)c1 |
100,739,333 | COC(=O)c1cc(NC(=S)NCCCN2CCC[C@@H](C)C2)ccc1Cl |
124,505,842 | COc1ccccc1C[C@H](C)N(C)Cc1nnc(C)o1 |
145,072,444 | CC.Cc1cn(C)nc1CNc1nc2nc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)[nH]c2cc1Cl |
157,256,286 | CC1(C)OC(C)(C)c2cc(Br)c(Br)cc21.S=S=S=S |
58,625,979 | COCCC[C@H]1CN(C2=Nc3ccc(F)cc3Nc3sc(C)cc32)CCN1C |
144,719,721 | CCC(=O)c1ccccc1Nc1nc(-c2cc3ccc(OC)cc3oc2=O)cs1 |
68,545,498 | Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@H]2CN(Cc3ccccc3)C(=O)[C@H]2C)cc1 |
124,759,821 | Cc1nc2cc(NC(=O)c3cccnc3O[C@H]3CCSC3)ccc2s1 |
118,054,853 | CCOC(=O)C(CC)n1cc(OC)c(-c2cc(Cl)ccc2C)cc1=O |
118,562,990 | C1=C\N/C=C\CCC/1 |
143,805,535 | C=C(/C=C\N)Nc1ncnc2ccc(Oc3ccc(OCC4CN(C)C4)cn3)cc12 |
87,425,854 | Fc1ccc(-c2c3ccccc3c(-c3c(F)c(F)c(C(F)(F)F)c(F)c3F)c3ccc(F)cc23)c(F)c1 |
53,109,364 | CCc1ccc(C2=Nc3cccnc3N(CC(=O)Nc3ccccc3C(=O)OC)C(=O)C2)cc1 |
160,073,885 | CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCNC(=O)OCCOCC1O[C@H](OC)C(O)[C@@H](OCCO)[C@@H]1O[C@H]1OC(COCCO)[C@@H](OC)[C@H](OCCO)C1O.CCCCC/C=C\C/C=C\CCCCCCCOC#N |
89,601,121 | COc1cc(C(F)F)c(Cl)nn1 |
102,051,781 | CC(=O)c1cn(C(C)C)c(C)n1 |
156,341,297 | NC(N)=C(/C=C(\N)c1ccccc1)N1CC(Oc2ccc(CN3CCN(C(=O)CCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)C1 |
11,676,490 | CC(C)CN1CCC(Oc2ccc3cc(C(=O)N4CCN(C(C)C)CC4)ccc3c2)CC1 |
54,575,747 | C=C[C@@H](CN(c1nc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1C(=C)C)S(C)(=O)=O)OCc1ccccc1 |
125,542,776 | Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(/C=C3\SC(=O)N(CC(=O)Nc4ccc(F)cc4F)C3=O)cc21 |
25,205,715 | CCCCCCSc1nc[nH]c1C1=CCCN(C)C1 |
139,395,277 | O=C1C2CC3CC1CC(C(=O)OC1C4CC5C1OC(=O)C5C4C(=O)Oc1ccc4cc(S)ccc4c1)(C3)C2 |
143,716,591 | CCCCC1CCCCCCCC(C)c2ncccc21 |
53,508,096 | Cc1[nH]ncc1CCCNC(=O)NC1CCN(CC(N)=O)CC1 |
152,516,375 | COc1cc(-c2ccc(F)c(O)c2)ccn1 |
8,108,844 | COc1ccc2cc(C(=O)/C=C/c3cccc(OC)c3OC)ccc2c1 |
144,818,020 | CC(C)CCNc1cc(C2CCC2c2ccccc2)nc(NCCC(C)C)n1.CC(C)CCNc1ccnc(NCCC(C)C)n1 |
70,830,757 | CC[C@]1(C)CC(C)C[C@@H](C(=O)OP(C)C)N[C@H]1C |
57,761,088 | Fc1ccc(-c2cc(N3CCN(c4ncccc4C(F)(F)F)CC3)nc(N3CCC[C@H]3CN3CCCC3)n2)cc1Cl |
144,249,276 | CC.CCC.S=C1Cc2ccccc2N1.[H][H] |
156,930,650 | CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC(C)C |
142,930,965 | COc1ccc(C2Nc3ccc(OC(F)(F)F)cc3C3C=CCC32)c(Cl)c1 |
141,092,483 | C1=Cc2c(sc3ccccc23)CS1 |
126,034,734 | Cc1ccc(-n2c(C)cc(/C=N\NC(=O)[C@@H](C)N(c3ccc(Oc4ccccc4)cc3)S(C)(=O)=O)c2C)cc1 |
136,076,505 | O=C(Nc1ccc(Cn2cnc3nc[nH]c(=O)c32)cc1)c1ccc(S(=O)(=O)F)cc1 |
67,002,513 | CC(N)CNc1nc(N)c2nc(Cc3cc(F)ccc3N)n(C3CCCCC3)c2n1 |
89,467,310 | CCN(CC)[C@@H](C(=O)N[C@@H](C[Si](C)C)c1ncc(-c2ccc(Oc3cccc(-c4cnc(C5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)c3)cc2)[nH]1)c1ccccc1 |
127,035,070 | CCCc1nc2c(C)cc(C(=O)NCc3ccccc3)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1 |
16,140 | C#CC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C |
57,101,576 | CCCC(=O)NN(C(=O)c1ccccc1OC)C(C)(C)C |
66,999,907 | C[C@@H](C(=O)O)c1ccc(CCl)cc1 |
145,633,154 | CCC(C)c1ccc(-c2cncc(C(=O)NCC3CCNCC3)c2)cc1.CCC(F)(F)F |
69,639,980 | CCC(C(=O)O)c1ccc(OC(F)F)c(OC)c1 |
18,787,871 | O=C(O)CCNN1C(=O)c2ccccc2C1=O |
3,275,149 | Cn1nc(C(=O)Nc2cccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)c2ccccc2c1=O |
160,466,779 | c1cc(-c2ccc(-c3nc4ccccc4s3)cc2)cc(-c2cc3c(-c4ccc5ccccc5c4)nc4ccccc4c3c3ccccc23)c1.c1cc(-c2cccc(-c3cc4c(-c5ccc6ccccc6c5)nc5ccccc5c4c4ccccc34)c2)cc(-c2nc3ccccc3s2)c1.c1ccc(-c2cc(-c3ccc(-c4cc5c(-c6ccc7ccccc7c6)nc6ccccc6c5c5ccccc45)cc3)cc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccc(-c4ccc(-c5cc6c(-c7ccc8ccccc8c7)nc7ccccc7c6c6ccccc... |
123,907,156 | CC(C)n1c(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N3C2)nc2c(-c3nc(C4CCC4)cs3)cccc21 |
17,738,973 | Cc1ccc(NC2=C(C(N)=O)S(=O)(=O)c3ccccc32)cc1 |
155,231,736 | CC(=O)N1CCC(C(C)S(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)CC1 |
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