CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
60,053,799 | CB(O)N[C@H](CCc1ccccc1)C(=O)c1ccc(Br)cc1 |
28,452,621 | COc1ccc(CNCCc2ccccn2)cc1OC |
136,844,889 | O=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C\c1cc(Br)cc([N+](=O)[O-])c1O |
44,995,667 | COc1ccc(OC)c(NC(=O)C(=O)NCCCc2ccccc2)c1 |
141,801,528 | C[C@H](CC(=O)C(=O)O)NC(=O)OCc1ccccc1 |
38,634 | CN(C)N1C(=O)C(CCNC(C)(C)C)(c2ccccc2)c2ccccc21 |
21,327,626 | C1CO1.C=CCOCC1CO1 |
91,070,846 | CCCCCCCCCCCCN(CC(CC)OCCOCC)C(=S)S |
18,513,387 | C[n+]1c(-c2ccccc2)c(-c2ccccc2)nc2ccccc21 |
144,747,205 | CCOc1ccc(Cc2cc([C@]34OC[C@](OC)(O3)[C@@H](O)[C@H](OC(C)=O)[C@H]4O)ccc2Cl)cc1 |
68,691,007 | O=C1c2ccc(O)cc2C[C@@H]2CN(Cc3ccccc3)CCN12 |
154,054,970 | CCOc1ccc(C(=O)Nc2ccc(O)c(-c3cc(C4CCCC4)n(C(=O)NCc4ccc(Cl)c(Cl)c4)n3)c2)cc1 |
62,400,890 | COc1cc([N+](=O)[O-])ccc1-n1cc(CO)nn1 |
58,702,287 | CC(C)(C)[Si](C)(C)O[C@@H]1CCN(C(=O)CNc2ccnc(Cl)n2)C1 |
66,909,267 | NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1O[C@H](C(=O)n1ccnc1)C1CCCN1 |
69,707,452 | CC(C)(C)OC(=O)N[C@@H](C#N)COCc1cccc(-c2nnnn2CCC#N)c1 |
21,221,645 | CN(C)c1ccc2c(c1)C1=CC(NC(=O)c3cccc4cc[nH]c34)=CC=CC1O2 |
162,767,481 | N#Cc1c(Cl)nc(-c2ccc(-c3ccccc3)cc2)nc1-c1ccccc1 |
145,096,241 | c1cn[nH]c1.c1cnn(B(n2cccn2)n2cccn2)c1 |
17,385,367 | Cc1ccccc1NC(=O)C(C#N)=C1CCC(C(C)(C)C)CC1 |
97,838,239 | COc1ccc([C@@H]2Cn3nnc(C(=O)N4CCC(C(=O)NCC5CC5)CC4)c3CO2)cc1 |
142,927,270 | C=C(C)OC.C=C/C=C\C.CC.CC.[H]/N=C(\C)c1ccc(OCc2cc(C(=O)O)oc2C)cc1 |
88,217,008 | CCCC(C)C1=[C-]CC=C1.CCCC(C)C1=[C-]CC=C1.[Br-].[Br-].[Ti+4] |
70,854,029 | CC(C)(C)NC(=O)N1CCOc2cc(-c3ccc(C4CCCCC4)cc3)ccc21 |
125,054,453 | CCc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](Cc1ccccc1)C(=O)NC)S(=O)(=O)c1ccccc1 |
3,172,747 | CCN(CC)CCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=S)NCCCOC |
44,272,399 | N#CCOc1ccc(OCc2cccc(Cl)c2)cc1CO |
13,951,990 | CC(c1ccccc1)(c1ccccc1)c1ccccn1 |
153,595,006 | CC/C(=N\OC)c1csc(C(=O)c2c[nH]cc2C)n1 |
160,218,112 | CCCCC(CC)CN(CC(CC)CCCC)C(=O)c1cccc(/N=N/c2c(C)c(C#N)c(O)n(NC(=O)C(CC)CCCC)c2=O)c1.CCCCC(CC)CN(CC(CC)CCCC)S(=O)(=O)c1ccc(/N=N/c2c(C)c(C#N)c(O)n(N)c2=O)cc1.CCCCC(CC)CN(CC(CC)CCCC)S(=O)(=O)c1cccc(/N=N/c2c(C)c(C#N)c(O)n(N)c2=O)c1.CCCCC(CC)CN(CC(CC)CCCC)S(=O)(=O)c1cccc(/N=N/c2c(C)c(C#N)c(O)n(N)c2=O)c1.CCCCC(CC)CN(CC(CC)CCCC... |
13,745,777 | COc1ccc(CC(CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)NC(=O)OC(C)(C)C)cc1OC |
139,464,241 | COCCN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1cncc(-c2ccncc2)n1)C(=O)O |
59,892,152 | NC(Cc1ccccc1)C(=O)NS(=O)(=O)c1cccnc1 |
170,969,409 | COc1ncc2cnn(C)c2c1NS(=O)(=O)c1cnn(-c2cc(C(C)(C)O)ccn2)c1 |
92,867,263 | COC(=O)CNC(=O)N1Cc2c(C)nn(-c3ccccc3)c2-n2cccc2[C@H]1c1cccc(C)c1 |
156,705,214 | Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)CS(C)(=O)=O)C2 |
155,165,830 | CC1(O)CCN(C(=O)c2ccccc2-n2cnc(Cn3nc(-c4ccc(Cl)cc4)n(CC(O)C(F)(F)F)c3=O)n2)C1 |
158,910,402 | c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5c6c(ccc54)sc4ccccc46)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6c(ccc54)sc4ccccc46)cc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5c6c(ccc54)sc4ccccc46)c3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6c(ccc54)sc4ccccc46)cc3)n2)cc1.c1ccc(-n2c(-... |
139,912,679 | CCCCCCCS(=O)(=O)CS(=O)(=O)CCCCCCC |
49,833,140 | O=C1C=CC=C(OCc2ccccc2)C1(F)F |
162,125,397 | CC(=O)NCCc1ccc(S(=O)(=O)Nc2nnc(C(C)C)s2)cc1.CC(C)c1nnc(NS(=O)(=O)c2ccc(CCN)cc2)s1 |
140,673,392 | Nc1ncc(C2CCOCC2)cc1C(NC(=O)c1ccccc1)c1cccnc1 |
129,375,957 | CC(C)C[C@H](C(=O)O[C@H](C)C(=O)Nc1ccc2c(c1)OCCO2)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O |
163,963,983 | C=C/C=C\C(=C)CN(C(C)=O)[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)C(O)C2O)C(O)C1O |
118,776,692 | CO[C@@]12CC[C@@H](O)C[C@@H]1N(C(=O)Cc1ccc(F)c(C)c1)CC2 |
59,522,544 | COc1ncc(C(F)(F)F)cc1N1CCNCC1 |
155,016,715 | O=C(O)CC1=C[C@H]2C[C@@H](c3ccnc4ccc(F)cc34)CC2C1 |
86,648,305 | COC(=O)C1NC(c2ccc(Cl)c(OC)c2F)CC(=NO)C1(Cl)Cl |
140,009,457 | C=C(C)C(=O)Nc1cc(O)ccc1S |
9,956,437 | CC(C)c1cc(Oc2c(Br)cc(NC(=O)C(N)=O)cc2Br)ccc1O |
88,868,643 | Cc1nc(Cl)c2nc(-c3ccccc3Br)n([C@@H]3CCOC3)c2n1 |
86,299,927 | CC(C)[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CCC(N)=O)C(O)C(F)(F)F |
67,927,771 | C=CB(c1ccccc1)c1ccccc1.Cc1cncn1CC#N |
89,865,294 | C=CC(=O)Oc1cc(OC(=O)C=C)cc(OC(=O)/C=C(\C)c2cc(OC(=O)C=C)cc(OC(=O)C=C)c2)c1 |
92,440,729 | CCN(C(=O)COc1cccc(C(=O)O)c1)[C@@H]1CCS(=O)(=O)C1 |
146,569,343 | CCCCC(CC)CN(CC(CC)CCCC)c1nc(-c2cccc(OC)c2)cs1 |
18,915,611 | NCC#Cc1csc(Br)c1 |
18,571,441 | CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1N1CCc2ccccc21 |
22,284,968 | COc1ccccc1CC(CC(C)C)C(=O)Nc1ccc2c(c1)COC2=O |
90,213,452 | CC(C)CCC[C@@](C)(O)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C |
44,586,581 | O=C(NCCCC[C@H](NC(=O)c1cnccn1)C(=O)NO)OCc1ccccc1 |
140,249,005 | CCCCOc1cccc2cccc(C(C)(O)C(F)(F)F)c12 |
40,928,764 | Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccn2)[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CSCN21 |
143,047,927 | C[B]c1cc(S)cc2c(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c[nH]c12 |
166,853,429 | CC(C)(C)CC1(C(C)(C)C)CC(CC(O)(C(F)(F)F)C(F)(F)F)(c2ccc3ccccc3c2)OC1=O |
153,521,227 | CCCCC/C=C(/C=C/C(=O)OCCCC)CCC(=O)NC(C)(C)C |
168,260,126 | CC(C)N1CCCO[C@@H](C)C1 |
163,413,700 | Cc1cc(C)cc(C2=CCC(c3ccc(-c4c5ccccc5c(-c5ccc(-c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc6)cc5)c5ccccc45)cc3)C=C2)c1 |
13,277,180 | O=c1c2ccccc2[se]n1-c1ccncc1 |
135,152,722 | Cc1ccc2c(c1)C(C)(C)C(C)(C)N=C2c1nc(Cl)c2ccccc2n1 |
169,723,040 | COCCC(=O)NNC(=O)c1cc(-c2ccc(F)cc2)ncc1CNC(=O)O |
153,569,990 | COC(=O)CC[C@H](NC(=O)c1cccc(COc2ccc(Cc3cc([C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)ccc3Cl)cc2)c1)C(=O)OC |
126,703,733 | CCc1ncncc1C(C)C |
155,029,683 | Oc1cc(Cl)c(O)c2cnncc12 |
69,658,955 | CCCC[N+](CCCC)(C(=O)Cc1c(C(=O)C(C)(C)C)oc2ccc(OC)cc12)c1ccccc1 |
70,924,687 | CCOc1nc(C(=O)N2CCC(C(N)=O)CC2)cc(N)c1C#N |
163,263,035 | Cc1cc(C=C2CN(CCCF)C2)cc(F)c1C1=C(c2ccc(Cl)cc2Cl)CCCc2cc(C(=O)O)ccc21 |
161,262,205 | CCOC(OCC)c1ccc(O)cc1.Oc1ccc(C(OCc2ccccc2)OCc2ccccc2)cc1.Oc1ccc(C2OCCCO2)cc1.Oc1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1 |
57,842,261 | CC(C)CCN(C(=O)OC(C)(C)C)[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1CO)C2(C)C)C1CCCCC1 |
58,251,200 | CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc(OS(=O)(=O)C(F)(F)F)cc(-c4cc(-c5ccc(C(C)(C)C)cc5)cc(-c5ccc(C(C)(C)C)cc5)c4)c3)c2)cc1 |
89,497,316 | NS(=O)O.c1csc(CN2CCC3(CCN(Cc4ccc(Cc5ncc[nH]5)c(Cc5ncc[nH]5)c4)C3)C2)c1 |
57,078,666 | CN(C1=Nc2cc(Cl)c(Cl)cc2SN1)c1cccnc1 |
89,947,847 | c1ccc(-c2ccc(N(c3ccccc3)c3ccc4cc(-c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5ccccc5-6)ccc4c3)cc2)cc1 |
144,466,122 | Cc1cc2c(O)c(c1)CNc1ccccc1NCc1cc(C)cc(c1O)CNc1ccccc1NC2 |
11,591,131 | Cc1nc(-c2ccc(Oc3cc4nc(-c5ccccn5)[nH]c4cc3CN3C(=O)COC3=O)cc2)no1 |
100,034,464 | C=CCOc1ccc(NC(=O)CN2c3ccc(C)cc3-c3ccccc3S2(=O)=O)cc1 |
169,311,938 | CCOC(=O)[C@H](C)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(OC)C45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C |
68,568,206 | CC(O)(c1cc(Cl)ccc1N)c1ccccc1Cl |
87,760,313 | C[As]CCNCc1ccccc1 |
170,449,711 | [H]/N=C(Cl)/C(NC(=O)c1cc(F)c(-c2cc(OC)cc(N)n2)cc1O[C@@H](C)C(F)(F)F)=C(/C)N |
141,007,435 | C=CCn1c(=O)n(CC=C)c2c1c(=O)n(C#N)c(=O)n2CC=C |
143,842,669 | CCCOC.[H]/N=c1\n(CC)nc2ccc(OCC)nn12 |
89,186,654 | C=C(/C=C(\N=C/N)N1CCC(N2CCc3cc(OC)ccc3NC2=O)CC1)C(=O)N1CC(CO)c2ccccc21 |
96,529,475 | Cc1ccc(-c2nnco2)cc1NC(=O)NC[C@H]1[C@H](C)OC(C)(C)N1C(=O)OC(C)(C)C |
165,135,882 | COc1ncc2nccc(-c3[nH]c4c(c3Nc3cccc(Cl)c3C)C(=O)OCC4)c2n1 |
118,711,698 | COc1ccc2c(OC[C@H]3C[C@@H]4C(=O)N[C@@]5(C(=O)NS(=O)(=O)C6CC6)C[C@@H]5/C=C\CCCCN(C)C(=O)N34)cc(-c3ccccc3)nc2c1 |
159,108,819 | COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(OC)C3)n1.COc1cc(C(=O)N[C@@H]2CCCN(C)C2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(OC)C3)n1.COc1cc(C(=O)N[C@@H]2CCCN(C)C2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(OC)C3)n1 |
92,719,150 | O=C(NCCN1CCOCC1)[C@@H]1CC(=O)N(c2ccccc2)C1 |
17,457,960 | CN(C)c1ccc(CNC(=O)c2cccc3cccnc23)cc1 |
11,830,418 | C=CCCC(=O)n1ccc2ccccc21 |
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