CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
67,866,163 | O=P(O)(O)/C=C/Cc1ncc2[nH]cnc2n1 |
69,900,809 | CCOc1c(F)c(-c2cccc(OC)c2)nn1CCOc1ccc(-c2ccc3c(c2)OCO3)cc1Cl |
129,419,464 | CCN1CCC[C@@H]1CNC(=O)[C@@H]1c2ccccc2C(=O)N(CCOC)[C@H]1c1cccs1 |
100,387,594 | COc1cc(OC)cc(OCC(=O)NCCOc2ccc(C(C)(C)C)cc2)c1 |
154,548,342 | CI1=CC=Cc2[nH]cc(CC#N)c2C=1[N+](=O)[O-] |
70,971,438 | O=C(O)[C@@H]1C[C@H](n2cnnn2)CN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1 |
158,259,697 | CC1(C)c2ccccc2Oc2c(-c3ccc(N(c4ccc(-c5cccc6c5Oc5ccccc5[Si]6(C)C)cc4)c4ccc(-c5cccc6c5Oc5ccccc5[Si]6(C)C)cc4)cc3)cccc21.CC1(C)c2ccccc2Oc2c(-c3ccc(N(c4ccc(-c5cccc6c5Oc5ccccc5[Si]6(C)C)cc4)c4ccc(-c5cccc6c5Sc5ccccc5[Si]6(C)C)cc4)cc3)cccc21 |
25,559,637 | COc1ccc(OC)c(NC(=O)[C@@H](C)[S@@+]([O-])Cc2ccccc2C(F)(F)F)c1 |
168,860,656 | CCOC(=O)c1ccc(NC(=O)Nc2ccc(C)cc2)cc1OS(=O)(=O)c1cccc(C)c1 |
163,560,603 | CC1=CC(C)=NC2c3nc(-c4ccc(-c5cc(C6=CCC(C7=CCCC=C7)C=C6)cc(-c6ccccc6)c5)cc4)ccc3C=CC12 |
135,146,565 | Cc1c(-c2nc3c(o2)CN(C(=O)CN2CCC(C)(C(=O)O)C2)C3)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C)C3)c1Cl |
161,108,448 | C=C=Nc1ccc(Oc2ccc(/C=C/c3ccc(Oc4ccc(CC#N)cc4)cc3)cc2)cc1.C=CCCOc1ccc(Oc2ccc(/C=C/c3ccc(Oc4ccc(OCCC=C)cc4)cc3)cc2)cc1.COc1ccc(Oc2ccc(/C=C/c3ccc(Oc4ccc(CO)cc4)cc3)cc2)cc1.Nc1ccc(Oc2ccc(/C=C/c3ccc(Oc4ccc(N)cc4)cc3)cc2)cc1.OCCc1ccc(Oc2ccc(/C=C/c3ccc(Oc4ccc(CCO)cc4)cc3)cc2)cc1.[C-]#[N+]c1ccc(Oc2ccc(/C=C/c3ccc(Oc4ccc(C#N)cc4... |
131,980,544 | COCc1c(Br)cc(C=O)c(=O)n1-c1ccccc1 |
17,066,228 | Cc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=O)c3ccc(C(C)C)cc3)CC2)cc1 |
54,046,376 | COc1c(C=CC(=O)c2ccc(O)cc2)cc(C(C)C)c(O)c1C(C)C |
60,006,563 | CCC(C=CC1=C(O)c2ccccc2S1(=O)=O)=CC=C1C(=O)c2ccccc2S1(=O)=O |
8,412,664 | C[C@H](OC(=O)CCc1nc(-c2cccs2)no1)C(=O)NC1CC1 |
135,783,571 | Cc1ccccc1[C@H]1CC(=O)C2=C(C1)Nc1ncnn1[C@@H]2c1ccc(C(C)C)cc1 |
88,204,730 | Nc1ccccc1C(C(F)(F)F)C(F)(F)F |
4,782,146 | Cc1ccc(OCCC(=O)Nc2ccc(C)cc2Cl)cc1 |
170,952,919 | Cc1cc(S(=O)(=O)C2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)ccc1Nc1ncc(C(F)(F)F)c(N2CC(C)CC(C)(O)C2)n1 |
144,356,668 | C#C.[H]/N=C(\CC=CC(=C\C)/C(=N\C=C\CF)NC(C)=C(C)C)c1ccc(C(C)CCC(C)CC)cc1 |
162,691,500 | C[C@@H](O)COc1cccc(N2CCO[C@@H](C)C2)n1 |
117,750,960 | CN1CCC(C(=O)N2CC[C@H](Oc3cc(-n4c(C(F)F)nc5ccccc54)nc(N4CCOCC4)n3)C2)CC1=O |
68,959,034 | COCOc1cc(C(F)(F)F)ccc1-c1cc(-c2cccc([N+](=O)[O-])c2)c(C#N)c(N)n1 |
90,219,505 | CC1=NSSC(C(C)C)=C1C |
4,377,745 | O=C(C1=C(N2CCOCC2)Cc2ccccc21)c1ccc(Cl)cc1 |
18,604,353 | C[C@@H](C(=O)NCCC(=O)O)N(c1ccsc1)C(Cc1ccccc1)C(=O)OCOC(=O)C(C)(C)C |
89,949,981 | CC(C)[C@@H]1NC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)OC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)CCC(C)(O)CC2 |
167,258,520 | Cc1cc2cc(C3CCCC3)cc(-c3nccc4cc(C(C)(C)C)ccc34)c2o1 |
90,083,117 | CCCS(=O)(=O)Nc1cc(F)c(F)c(C(=O)C2=NNC3N=CC=NC23)c1 |
145,268,493 | CC.CC.Cc1ccc(-c2ccc(C(C)C)c(C)c2)c(C)c1 |
159,878,808 | CC[C@H](NC(=O)c1cn(-c2ccccc2C)c(=O)c2ccccc12)c1ccccc1 |
126,148,547 | C/C(=N/NC(=O)[C@@H](C)Sc1ccc(C)cc1)c1cccs1 |
99,938,082 | Nc1c(-c2ccccc2)cnn1-c1ccc(F)cc1F |
144,347,705 | C=C/C=C\C.COc1cc(OC)c2c(c1)OC1CCCC21O.COc1ccccc1 |
124,867,719 | C[C@]12CC[C@@H]3c4ccc(OC(=O)/C=C/c5ccccc5)cc4CC[C@@H]3[C@@H]1CC[C@H]2OC(=O)/C=C/c1ccccc1 |
160,252,406 | CCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.CCc1cccc([N+](=O)[O-])c1 |
20,098,143 | CCCCOC(=O)c1ccc2nc[nH]c2c1 |
134,404,849 | CC#C[C@@H](S)NC(C)CC(C)(C)NC1CC1 |
10,152,687 | COC(=O)c1cccc([C@@]23CC[C@@H](N(CCN(C(C)C)C(C)C)C(=O)Nc4ccc(F)c(F)c4)CC2C3)c1 |
157,493,557 | C=Nc1ccc(Nc2ccc(Nc3ccc(N=C4C=CC(=Nc5ccc(Nc6ccc(Nc7ccc(N=C8C=CC(=C)C=C8)cc7)cc6)cc5)C=C4)cc3)cc2)cc1.CN=C1C=CC(=Nc2ccc(Nc3ccc(Nc4ccc(N=C5C=CC(=Nc6ccc(Nc7ccc(Nc8ccc(C)cc8)cc7)cc6)C=C5)cc4)cc3)cc2)C=C1.CNc1ccc(N=C2C=CC(=Nc3ccc(Nc4ccc(Nc5ccc(N=C6C=CC(=Nc7ccc(Nc8ccc(C)cc8)cc7)C=C6)cc5)cc4)cc3)C=C2)cc1.CNc1ccc(Nc2ccc(N=C3C=C... |
118,143,187 | Cc1ccc(CC(CCCOc2ccc(CNCCC(=O)O)cc2)c2c(F)cccc2F)cc1C |
68,354,851 | CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)C(Oc2c(-c3ccc(OCc4ccccc4)cc3)oc3cc(C)cc(OCc4ccccc4)c3c2=O)C[C@H]1C |
59,027,253 | CCO[Si](OCC)(OCC)c1ccc(-c2ccc(/C=C/c3ccc(CC)cc3)s2)s1 |
122,685,974 | NCc1cc(-c2ccc(C(F)(F)F)nc2)cnn1 |
21,226,009 | Cc1cc(C(C)c2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O |
87,674,124 | Cc1c(C)c(-c2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c1Br |
163,841,498 | CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](CO)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O |
99,982,354 | Clc1ccc(-c2ccc3nnc([C@@H]4CCCNC4)n3n2)cc1 |
71,197,840 | CCCCOC(=O)[C@@H](Cc1ccc(C)cc1)[C@H](Cc1ccccc1)C(=O)O |
99,799,065 | C[C@@H](C[S@@+](C)[O-])N(C)c1ccc(Cl)cn1 |
155,652,576 | CC(C)(C)c1cccc(N2[CH]N(c3cc(Oc4ccc5c6cc(-c7ccccc7)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc(C(C)(C)C)c3)c3ccccc32)c1.[Pt] |
11,935,622 | C[C@@H]1C=CC[C@H]2C(=O)N(NC(=O)c3ccc(Cl)cc3)C(=O)[C@H]12 |
59,742,873 | COCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(C(=O)N3CCOC[C@@H]3C)cnc21 |
146,523,611 | Cc1ccc2c(c1)c1c(n2C)Cc2ccc(-c3ccc4c5c(n(C)c4c3)Cc3ccccc3-5)cc2-1 |
98,544,839 | O=C1C=C(O)C[C@@H](c2ccccc2)N1 |
146,461,388 | O=C(c1cscn1)N1CC[C@H](Oc2ccc(-c3noc(C(F)(F)F)n3)cn2)C1 |
59,596,911 | CN(C)CCN1CCCN(C(=O)Nc2cc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccccc5)CC4)c(F)c3)ccn2)CC1 |
93,185,454 | CC(C)N1C(=O)[C@@]2(SCCN2C(=O)Nc2ccc(Cl)cc2)c2ccccc21 |
118,315,873 | c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-n3c4ccccc4c4ccc5c(-c6ccccc6)c(-c6ccccc6)n(-c6ccccc6)c5c43)cc2)cc1 |
16,374,077 | CC(=O)c1cccc(NCc2cc(=O)n3ccsc3n2)c1 |
142,560,013 | CC.Cc1cc(Cl)c(N)c(Cl)n1 |
85,550,951 | O=S(=O)(C(F)(F)F)C(Cl)(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F |
10,947,788 | CCOP(=O)(OCC)OC(Br)CBr |
155,160,129 | Cc1cc(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c2oc3ccccc3c2c1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1 |
156,238,131 | O=C(O[C@H]1CN2CCC1CC2)C1(NCc2cccc(OCc3cccc(OCCCCNCC(O)c4ccc(O)c5[nH]c(=O)ccc45)c3)c2)CCc2ccccc21 |
118,861,731 | O=C(O)c1cc(CO)ccc1N1CCCC1 |
59,236,161 | CC1(C)c2cc(/C=C/c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5ccccc5c4)c4ccccc34)ccc2-c2ccc(/C=C/c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5ccccc5c4)c4ccccc34)cc21 |
20,067,126 | CCOC(=O)c1cn(CCF)c2c(OC)c(F)c(F)cc2c1=O |
22,371,779 | CCN(CCc1ccccc1)CC(N)=O |
167,322,907 | COc1cc(N2C[C@H]3CNC[C@H]3C2)c(Br)cc1[N+](=O)[O-] |
159,083,394 | CCc1nn(CCCOC(=O)c2ccc(C(F)(F)F)c(C)c2)c2c1C(=O)NCC1(CCOCC1)C2 |
37,625,649 | Cn1cnc([N+](=O)[O-])c1N1CCN(Cc2ccc(-c3cccc(F)c3)s2)CC1 |
87,389,712 | CCCOC(=O)[Si](OC)(OC)OC |
166,853,661 | CN(N)/C(CNC(=O)/C=C/c1ccccc1)=C(\N)c1ccc(OC2CCCCC2)cc1 |
59,321,846 | Cc1c(CN2CCN(c3nccnc3-c3ccc(CCCO)cc3)CC2)cnn1C |
158,469,326 | O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C([O-])C(=O)[O-].[Ca+2] |
124,793,689 | O=C(c1cc(C2CC2)on1)N1CC2(C[C@@H](OCc3ccncc3)CCO2)C1 |
58,727,226 | O=C(OCCCNC1=NCc2ccccc21)c1ccc(Cl)cc1Cl |
146,361,069 | O=C1N[S+]([O-])CC/C=C\CC(O)C2CCC2CN2CC3(CCCc4cc(Cl)ccc43)COc3ccc1cc32 |
169,302,272 | CN1CCN(c2ccc3c(=O)c4ccc(C5CCCCC5)cc4oc3c2)CC1 |
168,081,211 | CC(C)OCCCN1CCN(CCCN2CCN(CCCOCCNC(C)(C)C)CC2)CC1 |
140,496,783 | CCCCC1CCC(CCPPC)CC1 |
164,181,245 | [Al+3].[Br-].[Br-].[Cl-] |
16,744,607 | CC(C)(F)[C@H](c1cc(F)cc(-c2nnco2)c1)C1CN(C(c2ccc(Cl)cc2)c2cccc(C#N)c2)C1 |
155,450,266 | c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5cc6ccccc6cc54)c4c(-c5ccccc5)cccc34)nc(-c3cccc4c3c3ccccc3n4-c3ccccc3)n2)cc1 |
21,546,364 | CCC(C)C1CCCC2=C1C(=O)c1ccccc1C2=O |
156,989,530 | CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C |
23,187,245 | CC/N=C/NC(N)=O |
164,538,874 | N#Cc1cc(Nc2cc(F)cc(C(F)(F)F)c2)cc(Nc2cc(Cl)c3cc[nH]c3c2)n1 |
163,974,696 | CC(C)c1ccc2c(c1)sc1c(-c3cc(CC4CCCCC4)ccn3)cncc12.CC(C)c1ccnc(-c2cccc3c2sc2nc(-c4ccccc4)ccc23)c1.C[Si](C)(C)c1cnc(-c2ccccc2)cc1Cc1ccccc1.C[Si](C)(C)c1cnc(-c2ccccc2)cc1Cc1ccccc1.C[Si](C)(C)c1cnc(-c2ccccc2)cc1Cc1ccccc1.C[Si](C)(C)c1cnc(-c2ccccc2)cc1Cc1ccccc1.Cc1cc2sc3ccc(-c4cc(C)c(-c5ccccc5)cn4)cc3c2cc1C.Cc1ccc2c(n1)sc1c(... |
21,213,041 | Cc1cccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3ccc(C(=O)O)cc3C)c2C)c1 |
153,638,769 | OB(O)Oc1cnc2[nH]ccc2c1F |
140,485,346 | CC(C)(C)OC(=O)N(C/C=C\Cl)c1cc(N2C(=O)c3ccccc3C2=O)c2ncccc2c1Br |
157,610,357 | C.CNC(C)(C)C(C)(C)C(=O)OC |
69,625,963 | CCNc1cn([C@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O |
69,114,371 | CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)c(F)c1)C2=O |
60,103,570 | CC1(C)C(=O)CC[C@]2(C)C3C(=O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 |
90,086,571 | Cc1ccc2nc(-c3ccc(N4CCC(OC5CCC(C)(C(=O)O)CC5)CC4)nc3)[nH]c2c1 |
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