CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
139,969,195 | Cc1cc(COc2ccc(C(=O)N[C@@H]3CCN(Cc4nccs4)C[C@@H]3CC(=O)NO)cc2)c2ccccc2n1 |
51,862,465 | C[C@H](Nc1nc(N2CCOCC2)c2cnn(-c3ccc(Cl)cc3)c2n1)c1ccccc1 |
134,412,692 | CCOc1cc([C@@H]2CN(C)C(=O)[C@H]2C(=O)Nc2cccc(F)c2F)ccc1C(F)(F)F |
139,905,011 | CCCC[Al](CCCC)OC(C)OCC(C)C |
144,696,809 | C=C/C=C(/Br)C(=C)Nc1cc2cc(Nc3ccccc3Br)c3ccccc3c2c2ccccc12 |
59,013,154 | NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)[C@@H](Cc1cccc(C(F)(F)F)c1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1 |
121,252,693 | CC(C)Oc1ccc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N(C)C3CCCC3)n2)cn1 |
1,186,176 | O=C(Nc1ccc(OCC(F)(F)C(F)F)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 |
91,925,530 | COC1C(=O)N(C2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)C12CCOCC2 |
18,558,776 | CCCCc1ccc(N/C=C(/C#N)c2nc(-c3cccc(Br)c3)cs2)cc1 |
76,675,149 | CC(CNC(=O)c1cn(C)nc1C(F)(F)F)NC(=O)OCC(F)(F)F |
23,326,005 | CCCCOCN(C(=O)C(Cl)C(C)(C)C)c1ccccc1 |
146,321,348 | c1ccc(-c2cccc(N(c3ccccc3)c3cccc(-n4c5cccc6c5c5c7c(cccc7ccc54)-c4ccccc4-6)c3)c2)cc1 |
90,234,394 | Cc1noc(C)c1-c1ccc(=O)n(C(C)c2cccc(F)c2)c1 |
142,849,338 | Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2C(=O)N(c3ccc(C(C)(C)C)cc3)[C@@H]2C(=O)O)cc1 |
21,399,322 | O=C(O)c1cc(Cl)cc(NCS(=O)(=O)c2ccccc2)c1Cl |
45,886,645 | O=C(NCCNc1ccc([N+](=O)[O-])cn1)c1ccc(Cl)c(Cl)c1 |
53,682,181 | COC(=O)c1oc2cccc(OCCCNC(C)(C)C)c2c1CO |
139,242,865 | OC1(C(F)(F)F)C=CC=CC1 |
67,464,873 | CC[C@@H]1C(c2ccc3nc(-c4ccccc4)oc3c2)=NNC(=O)[C@@H]1C |
155,815,135 | Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O[C@@H]3C[C@H](n4cc(F)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@@H]3C[C@H](n4cc(F)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@@H]3C[C@H](n4cc(F)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@@H]3C[C@H](n4cc(F)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@@H]3C[C@H](n4cc(F)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@@H]3C[C@H](n4cc... |
118,111,640 | CC(C)Oc1cc(C(=O)N2C[C@@H]3[C@H](C2)[C@H]2CN(C(=O)c4ccc5n[nH]nc5c4)C[C@@H]32)cc2c1CCCC2 |
88,338,013 | CCCCCCCCCCCCCC(N=O)C(CC(C)O)CC(C)O |
166,915,246 | c1ccc(-c2nc(-c3cc(-n4c5cc6ccccc6cc5c5cc6ccccc6cc54)c4ccccc4c3)nc(-c3ccc4sc5ccccc5c4c3)n2)cc1 |
2,058,999 | CCCCOc1ccc(N2C(=O)C[C@@H](N3CCCCC3)C2=O)cc1 |
75,375,635 | Cc1cc(=O)c(C(=O)Nc2cccc(OCCN3CCCC3)c2)c[nH]1 |
170,261,790 | COC1CCN(c2ccc(-n3nc(NCC4CCCNCC4)cc3-c3ccc(C#N)c(F)c3)c(F)c2)CC1 |
70,963,314 | CC(C)COc1ccc(-c2cc(NCC(O)c3ccccc3)ncn2)cc1 |
20,189,508 | COc1cc2[nH]c(SCc3ncc(C)cc3C)nc2c(OC)c1OC(F)F |
166,634,414 | O=C1c2nc3cccc(Br)c3n2CCN1Cc1ccc(Br)cc1F |
91,789,089 | NC(=O)c1cccnc1N1CCN(C(=O)CCc2cccnc2)CC1 |
10,476,103 | COc1ccc(-c2sccc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1O |
59,862,622 | CN(CCCCNC(=O)Nc1cc(C(=O)N(C)C)cc(-c2nnnn2C)c1)Cc1ccc(F)c(O)c1 |
69,654,244 | NC(=O)c1cccc(N)c1CC1CCCC1 |
21,922,040 | CO[Si](CSC(C)=O)(OC)OC |
154,234,044 | COc1ccc(C2CCC(N(C)C(=O)c3ccccc3)CC2)cc1C |
70,056,113 | COc1ccc(C2Cc3cc(OC)ccc3N(CC3=NCCN3)C(=O)[C@@H]2OC(C)=O)cc1 |
85,784,745 | COc1ccc2nc3cc([N+](=O)[O-])ccc3c(N)c2c1 |
163,815,412 | CC(C)(C)c1cccc(-c2cc(Cc3ccccc3)ccn2)c1.CC(C)(c1ccccc1)c1ccccc1-c1ccccn1.CC(C)(c1ccccc1)c1ccccc1-c1ccccn1.CC(C)c1ccnc(-c2cccc3c2oc2ccccc23)c1.CC(c1ccccc1)c1ccccc1-c1ccccn1.C[Si](C)(C)c1ccc(-c2cccc(-c3ccccc3)c2)nc1.[Ir].[Ir].[Ir].[Ir].c1ccc(-c2ccc3c(n2)oc2c(-c4cc(CC5CCCCC5)ccn4)cccc23)cc1.c1ccc(Cc2ccccc2-c2ccccn2)cc1 |
158,775,945 | Nc1ncccc1C(=O)c1cccc(-c2cccc3[nH]ccc23)n1.[H][H].[H][H] |
166,798,307 | C=C/C=C\C1=C(C)C2(c3ccccc31)c1ccccc1-c1ccc(-c3ccc(N(c4ccc(-c5ccc6c(c5)C5(c7ccccc7-c7ccc(-c8ccc(N(c9ccc(-c%10ccccc%10)cc9)c9ccc%10c(c9)C(C)(C)c9ccccc9-%10)cc8)cc75)c5ccccc5-6)cc4)c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc3)cc12 |
117,625,093 | CCCCC(CC)CN(CC(CC)CCCC)c1ccc(/N=C2\C(=O)N(C(C)CC)C(=O)C(C#N)=C2C(C)CC)c(C)c1 |
67,680,910 | CO[C@]1(CO[Si](C)(C)C(C)(C)C)CC[C@@H](COC(=O)c2ccccc2)O1 |
100,594,471 | CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1 |
87,917,684 | CC/C=C\C1(N2C(=O)CCC2=O)N=C(N)NC(N)=N1 |
157,032,605 | COc1ncc(-c2cc([C@H]3C[C@@H]3C3CC(F)(F)C3)c3nccn3n2)c(OC)n1 |
53,103,255 | Cc1ccc(Oc2ccc(-c3noc(CNC(=O)c4ccco4)n3)cc2)cc1 |
136,841,996 | COc1cc(/C=N\NC(=O)COc2ccc(C)c(C)c2)cc(I)c1O |
132,181,074 | Nc1nn(C(=O)C2CCNc3ccc(F)cc32)c2c1C[C@H](N)CC2 |
144,896,819 | CCCCC(/C=C\c1cnccn1)=N/[N-]C.CCCCc1cc(-c2cnccn2)[n-]n1.[Pt+2] |
166,071,048 | CC(C)(C)C1=C(S)C=CC(O)(C(C)(C)C)C1 |
45,895,835 | O=C(NCCOc1cccc(Cl)c1)C1CCN(c2nc3ccccc3o2)CC1 |
20,903,802 | O=C(CCc1nnc2ccc(N3CCCC3)nn12)NCc1ccc(F)cc1 |
71,882,792 | CN(C(=O)CNc1ccc2nc(C3CC3)sc2c1)C1(C#N)CCCCC1 |
70,902,904 | Cc1cccc2c1CN(C(=O)O[C@@H]1C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)c5cc(Cl)sc5Cl)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OCC(C)(C)C)C(=O)N3C1)C2 |
140,382,557 | N#Cc1cccc(COc2ccc3oc(Oc4ccc(O)c(Cl)c4)cc3c2)c1 |
167,445,549 | COCOc1cccc(OCOC)c1C(=O)/C=C/c1cccc(F)c1 |
45,270,216 | CCCN(CCc1ccc(NC(=O)CCC(N)C(=O)NCCCCC(NC(=O)C(CCCCNC(=O)C(N)CCCCNC(=O)COc2ccc(-c3nc4c([nH]3)c(=O)n(CCC)c(=O)n4CCC)cc2)NC(C)=O)C(N)=O)cc1)C1CCc2c(O)cccc2C1 |
151,265,478 | COc1cc(O)c2c(c1O)C(O)C1CC(C)(O)C(CC(=O)O)CC1C2=O |
40,461,926 | COc1ccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(Cc3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 |
68,640,788 | CCOC(=O)Cc1cc(F)cc(-c2ccc(C(F)(F)F)cc2CN(CC)c2ccccc2C(=O)OCc2ccccc2)c1 |
124,709,755 | NC[C@H]1CCC2(CCOCC2)[C@@H]1O |
88,196,623 | C(=C/c1ccccc1)\S/C=C/c1ccccc1.c1ccc2sccc2c1 |
69,355,066 | CCOC(=O)[C@H](O)c1cccc(OCCCOc2ccc(C3CCC(F)(F)CC3)cc2Cl)c1 |
43,649,291 | CCC(N)C(=O)NC1CC1 |
162,503,771 | COc1ccc(C(=O)OCC(O)Cn2c(=O)n(CC(O)COC(=O)c3ccc(OC)cc3)c(=O)n(CC(O)COC(=O)c3ccc(OC)cc3)c2=O)cc1 |
67,538,607 | OC1CN(Cc2ccccc2)CC1N1CCN(Cc2c(F)cccc2Cl)CC1 |
57,947,646 | CN(C(=O)NCc1cccc(F)c1Cl)[C@H](COC(=O)Nc1cc2cc(F)ccc2cn1)C[C@@H](O)COP(=O)(O)O |
144,720,548 | CC1CC2=C(CN1C(=O)c1cccc(OC(F)(F)F)c1F)NNN2c1ncc(F)cn1 |
22,048,401 | CCOc1cccc(C(=O)c2ncc(C=O)c3cc(OCCCOC(C)=O)c(OC)cc23)c1 |
125,151,886 | O=C(O)[C@@H]1CN(C(=O)C(c2ccccc2)c2ccccc2)CCO1 |
25,473,272 | Cc1ccc(C)c(NC(=O)CN(C)C(=O)CN2CCC[C@H](CO)C2)c1 |
163,893,946 | C=N[NH+]([O-])CCCC[C@H](N)C(=O)O |
68,061,568 | Cc1c([C@@H](O)c2ccc(C(F)(F)F)s2)c(C(C)C)nc2c1[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)C2 |
25,127,448 | O=C(O)c1ccc(CCn2c(/C=C/c3cccc(OC(F)(F)F)c3)c(Cl)ccc2=O)cc1 |
92,635,496 | O=C(Cn1cccc(C(=O)NC2CCCCC2)c1=O)Nc1ccccc1CN1CCCC1 |
52,472,889 | Cc1cnccc1CN[C@@H]1[C@@H]2CCCC[C@@H]2[C@H]1c1ccc(Cl)cc1 |
122,414,433 | N#Cc1ccc(-n2c3ccccc3c3cc(-c4ccc5c6ccccc6n(-c6ccccc6C#N)c5c4)ccc32)cc1C#N |
118,154,387 | c1ccc(-c2ccc(-c3nc(-c4cccc(-n5c6ccccc6c6c7sc8ccccc8c7ccc65)c4)nc(-c4cccc5c4oc4ccccc45)n3)cc2)cc1 |
161,524,261 | CCCNC(=O)Nc1ccc(-c2c(C#N)c3ccc(O[Si](C)(C)C(C)(C)C)cc3n2CC)cc1.CCCn1c(-c2ccc(NC(=O)N(CC)CC)cc2)c(C#N)c2ccc(OC)cc21.CCN(CC)C(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCOC)cc3n2CC)cc1.CCn1c(-c2ccc(NC(=O)N(C)Cc3ccccc3)cc2)c(C#N)c2ccc(OCCOC)cc21.CCn1c(-c2ccc(NC(=O)N(CCOC)CCOC)cc2)c(C#N)c2ccc(OCCOC)cc21.CCn1c(-c2ccc(NC(=O)N3CCC(C)CC3)cc2)... |
22,932,183 | CC(C)c1[nH][nH]c(=O)c1Cc1ccccc1COc1ccccc1 |
71,255,769 | CN(CCC(=O)c1nccc(Cl)c1F)C(=O)O |
124,700,894 | O=C(O)CC[C@@H]1CCCN(C(=O)c2ccn(-c3cccc(Cl)c3)n2)C1 |
153,488,867 | N#CC1CC(C#N)C(C2CNC(C3C(C4NCC(C5C(C#N)CC(C#N)CC5C#N)CN4)C(N4C5CCCCC5C5CCCCC54)C4C5CCCCC5SC4C3N3C4CCCCC4C4CCCCC43)NC2)C(C#N)C1 |
58,684,096 | NCCC[S+]([O-])CCC(F)(F)F |
100,315,571 | CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(Cl)c1 |
58,689,379 | COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)cc1OC |
10,832,625 | CCCCCCCCCCCCCCCCCc1cc(O)c(O)c(O)c1 |
154,952,617 | c1ccc(-c2cc3nccnc3cc2-n2c3ccccc3c3cc4c5c6ccccc6c(-c6ccccc6)cc5n(-c5ccccc5)c4cc32)cc1 |
94,113,628 | C[C@H]1CCCCN1Cc1ccc(CNC(=O)c2cc(F)ccc2Br)cc1 |
160,376,308 | c1ccc(-c2nc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3-n3c4ccccc4c4cc5c(cc43)oc3ccccc35)n(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccc4c5ccccc5n(-c5ccccc5-n5c6ccccc6c6cc7c(cc65)oc5ccccc57)c4c3)n(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3cccc4c5ccccc5n(-c5ccccc5-n5c6ccccc6c6cc7c(cc65)oc5ccccc57)c34)n(-c3ccccc3)n2)cc1.c1ccc(-c2nnn(-c3cccc4c5ccccc5n(-... |
136,581,106 | C[C@@H]1C[C@H]1C(=O)Nc1cccc(-c2cn[nH]c2)c1 |
138,620,032 | O=P(O)(O)NNc1cccc(C(F)(F)F)c1C(F)(F)F |
1,361,775 | COc1ccc(Cn2cc(F)c(=O)n(CCC(C)C)c2=O)cc1[N+](=O)[O-] |
72,998,675 | O=C1OCC2C3CC(C4C=CCC43)C12 |
98,557,540 | c1ccc(C2[C@H]3CC[C@H]2[C@H]2CC[C@@H]3C2c2ccccc2)cc1 |
146,400,911 | CC12CC3CC(O)(C1)CC(C(NC(=O)OC(C)(C)C)C(=O)O)(C3)C2 |
62,214,467 | COC(=O)C(O)c1ccc(OC)c(Br)c1 |
32,692,898 | COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)ccc1OCc1c(C)noc1C |
125,788,653 | CCOc1ccc(/C=N\NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 |
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