CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
67,530,978 | OCCCCCCCCO.OCCO |
140,778,815 | O=C1CCc2ccc(C(O)OCCCCN3CCNCC3c3cccc4sccc34)cc2N1 |
71,619,252 | c1ccc(COCCOCCOCCOCCOCC(COCCOCCOC2CCCCO2)(COCCOCCOC2CCCCO2)COCCOCCOC2CCCCO2)cc1 |
142,523,805 | C=CC.CC.CC.CC(CO)CNC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc12 |
17,856,757 | COCc1cc(Cl)ccc1NC(=O)CC(O)c1nc(OC)cc(OC)n1 |
69,812,280 | COC(=O)[C@H]1CCN(S(=O)(=O)c2ccccc2Cl)[C@H](C(=O)O)C1 |
88,741,196 | C=C[C@@H]1NC(=O)[C@H]1[C@@H](CCc1ccccc1)OOC(=O)Cc1ccccc1[N+](=O)[O-] |
49,833,665 | CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C(=O)N3CCN(C(CO)CO)CC3)n(C)c2n1 |
87,566,691 | COc1ccc(Cn2nnnc2/C=C2\CNCCC2SC(C)=O)cc1 |
132,175,397 | CCn1cc(CCN(C)C)c2ccccc21 |
141,623,275 | COC(=O)/C=C/c1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3)ccc1O2 |
93,147,436 | COCCn1c(CN(C[C@H]2CCCO2)C(=S)NC2CC2)cnc1S(=O)(=O)Cc1cccc(OC)c1 |
89,533,551 | Cc1nn(-c2cccnc2)cc1N(C)C(=O)CC(C)C |
117,851,104 | CCC(=O)N[C@H]1CC[C@@H](n2cnnc2-c2ccc(-c3ccc(Cl)c(F)c3)cc2)C1 |
92,423,728 | CC(C)C(=O)N1CC[C@@H](c2cc3nc(C(C)C)cc(C(F)(F)F)n3n2)C1 |
144,382,172 | CNc1cc(Cl)c(-n2cc3c(Nc4cc(N)ncn4)ncc(F)c3n2)c(C#N)c1 |
157,070,825 | C[C@]12CCC3C(CC[C@@H]4C[C@@](O)(C#CC5CC5)CC[C@H]34)C1CC[C@@H]2C(=O)CSS(C)(=O)=O.C[C@]12CCC3C(CC[C@@H]4C[C@@](O)(C(F)F)CC[C@H]34)C1CC[C@@H]2C(=O)CSS(C)(=O)=O |
59,404,292 | CC(C)N(Cc1nccc2ccccc12)Cc1nccc2ccccc12 |
67,364,758 | CC(C)(C)OC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CCCCC1)C(C)(C)C |
19,826,356 | O=c1c2cccc(Br)c2nc2sccn12 |
99,943,650 | CN(C)c1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H]2CC(=O)O[C@H]21 |
67,760,404 | CN[C@@]1(n2cnc3c(N)ncnc32)O[C@H](CCC(F)(F)CN)[C@@H](O)[C@H]1O |
157,968,141 | CC(=O)C=C(C)O.CN(C)c1ccnc(-c2nc3ccccc3[n-]2)c1.CPc1ccccc1PC.Cl.FC(F)(F)c1nc(-c2ccccn2)[n-]c1C(F)(F)F.Fc1ccc(-c2ccccn2)cc1.[Pt+2].[Pt+2].[Pt].[Pt].[Pt].[Pt].c1ccc(-c2ccccn2)cc1.c1ccc(-c2nc3ccccc3[n-]2)nc1.c1ccc(-c2nc3ccccc3[n-]2)nc1.c1ccc(-c2nc3ccccc3[nH]2)nc1.c1ccc(-c2nc3ccccc3[nH]2)nc1 |
13,505,304 | CCOC(=O)/C=C/Cc1cccnc1 |
1,294,606 | O=C(COc1ccc2ccccc2c1)Nc1ccccc1Oc1ccccc1 |
139,606,786 | CC(=O)c1ccc(Cc2ccccc2-c2ccc(C)cc2)cc1 |
146,578,684 | Cc1c(C)c(C)c2c3c(cc(C)c2c1C)Oc1cc(C)c2c(C)c(C)c(C)c(C)c2c1C3c1ccc(-c2ccc(-c3ccccc3)cc2)cc1 |
22,018,700 | OC(c1ccccn1)C(NCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1)c1ccccn1 |
132,079,049 | CCCc1cc(-n2ccc(-c3ccc(N)cc3)n2)ccn1 |
161,996,072 | Cc1ccc(N(c2ccccc2)c2ccccc2)cc1.Cc1ccc(OS(=O)(=O)F)cc1.c1ccc(Cc2ccccc2)cc1 |
42,282,130 | COC[C@H](C)NC(=O)c1cn(Cc2ccccc2)nc1-c1cccs1 |
158,963,377 | CC(=O)OB(OC(C)=O)OC(C)=O.CCN1CCN(Cc2ccc(N)c(NC(=O)OC(C)(C)C)c2)CC1.CCN1CCN(Cc2ccc([N+](=O)[O-])c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2)CC1.CCN1CCN(Cc2ccc([N+](=O)[O-])c(N)c2)CC1.CCN1CCN(Cc2ccc([N+](=O)[O-])c(NCc3ccc(OC)cc3)c2)CC1.CCN1CCNCC1.COc1cc(OC)cc(N2Cc3cnc(Cl)nc3N(C)C2=O)c1.Cl[Ni+]Cl.O=BC#CO.O=Cc1ccc([N+](=O)[O-])c(... |
77,428,321 | CCc1ccc(-c2cc(OC)ccc2F)c(C2OCCCC2(C)C)c1 |
68,062,027 | CO[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@@H](O)[C@H](NC(=O)[C@@H](O)CCI)C[C@@H]1N |
145,260,668 | COB(OC(C)C)c1ccc(B2OCCC(C)O2)cc1 |
82,469,920 | Cc1cccc(C2CC(=O)OC2=O)c1C |
166,089,098 | COC(=O)c1ccc([N+](=O)[O-])c(NC2COCC2OC)c1 |
41,058,601 | O=S1(=O)C[C@@H]2N=C(SCc3ccc(Cl)c(Cl)c3)N(c3ccc4c(c3)OCCO4)[C@@H]2C1 |
145,575,673 | C=C(COCCC(C)(O)C(F)(F)F)C(=O)OCCCC |
44,505,231 | Cc1cccc(CN(C)C[C@@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@@H]2C)c1 |
140,760,196 | [C-]#[N+]c1ccc(-c2ccccc2-n2c3ccccc3c3cccc(-n4c5ccccc5c5cc(C#N)ccc54)c32)cc1 |
126,748,436 | CCc1ccc2c(c1)C(=O)N(CC(C(=O)NC=O)c1ccc(C(=O)O)cc1)C2 |
19,909,417 | CCOC1=CC(N2CCOCC2)=C(OCC)C(=[N+]=[N-])C1 |
125,679,560 | O=C(COC(=O)[C@@H]1[C@@H]2C[C@@H]3[C@H]1C(=O)O[C@@H]3C2)Nc1ccc(Br)cc1Cl |
17,574,977 | O=C1[C@H]2[C@@H](C(=O)N1c1cc(Cl)cc(Cl)c1)[C@]1(C(=O)Nc3ccc(Br)cc31)N1CCC[C@@H]21 |
135,134,382 | CC1Cc2cc(-c3cn[nH]c3)ccc2C(c2c(F)cc(CCC(=O)O)cc2F)N1CC(C)(C)F |
22,612,831 | NC(=O)C(CCC(=O)O)N1Cc2c(N)cccc2C1=O |
89,151,074 | CCc1cccc(/C=C/C[C@@H](C)O)c1 |
124,990,658 | CC(=O)NCc1cccc([C@@H]2CCCN2CC2CC2)n1 |
22,695,731 | Cc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)ccc1Cl |
100,198,971 | CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(F)cc1 |
153,904,364 | O=C(N1CCOCC1)N1CCN(c2ccc(Nc3cc(NCc4ccccc4)ccn3)cc2)CC1 |
92,309,980 | CSc1ccc(-c2nc(CSCC(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)c(C)o2)cc1 |
66,776,460 | Cn1ccc2cc(NCS(=O)(=O)c3ccc(Cl)cc3Cl)ccc21 |
159,831,753 | C=CC(=O)OCC(COc1ccc(C(=O)Oc2ccc(-c3ccc(CCC)cc3)cc2/C=N\Nc2nc3ccccc3s2)cc1)OC(=O)C=C.C=CC(=O)OCCCCOCC(COc1ccc(C(=O)Oc2cc3ccc(C(=O)Oc4ccc(C)cc4C)cc3cc2/C=N\Nc2nc3ccccc3s2)cc1)OC(=O)CCOC(=O)C=C.C=CC(=O)OCCCCOCC(COc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OC)cc3C)cc2/C=N\Nc2nc3ccccc3s2)cc1)OC(=O)CCOC(=O)C=C |
170,085,705 | O=C(O)[C@@H](Cc1cccc(-c2nc3ccccc3s2)c1)[C@H]1CCNC1 |
164,933,794 | CCC[C@H](C(=O)O)N1CCN([C@H](CCC(=O)NCC(O)CO)C(=O)O)CCN([C@H](CCC(=O)NCC(O)CO)C(=O)O)Cc2cccc(n2)C1.[Gd+3] |
134,467,183 | CC(C)C(C(=O)O)C1(N)CCCCCCCCCC1 |
155,409,806 | CCCC(CCC)COC(=O)C(C)N[P@](=O)(OCC1(COC(C)=O)C/C1=C/n1cnc2c1NC(N)=NC2NC1CC1)Oc1ccccc1 |
86,666,493 | Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)F)c2Cl)nc2cc(C(=O)O)c(N3CCC(C(F)(F)F)CC3)cc21 |
17,609,373 | Nc1cccc(NC(=O)c2ccc(I)cc2)c1 |
66,946,977 | CC(C)CCOC(=O)Oc1ccc(C[C@](NC(C)C)(OC(=O)OC2CCCCC2)C(=O)O)cc1OC(=O)OCCC(C)C |
66,814,086 | C[C@H](CO)Nc1nc(SCc2cccs2)nc2[nH]c(=O)sc12 |
68,029,912 | C=C(C(=O)N1CCCC1c1cc(=O)c2cc(-c3ccc4cc(-c5cnc[nH]5)ccc4c3)ccc2[nH]1)[C@@H](C)CC |
53,978,856 | COC1=CCC2=C(C1)CC1=C(C2)CC2=C(CC(OC)=CC2)C1 |
19,973,974 | Cc1ccnc2c1NC1=C(C=CC[N+]1=O)CN2C1CC1 |
167,246,676 | C#C/C=C\C(=C/C)P(=O)(c1ccccc1)c1ccc(C2=C3C=Cc4ccccc4C3(C)NC3c4ccccc4C=C[C@H]23)cc1 |
124,460,071 | O/N=C\c1ccc(SC(F)(F)F)cc1 |
70,529,945 | C=CC/N=C(\CC)Nc1nc(N/C(CC)=N/CC=C)nc(N/C(CC)=N/CC=C)n1 |
117,769,467 | COc1ccc(Nc2nccc3[nH]c(-c4cccnc4)cc23)cc1O |
2,148,826 | O=S(=O)(c1ccc(Br)cc1)N1CCN=C1SCc1cccc(Cl)c1 |
53,155,509 | Cc1cc(-c2nnc(-c3ccc(F)cc3)o2)c(C)n1CC(=O)NCc1cccnc1 |
124,591,710 | C[C@@H]1CN(c2nccnc2C#N)CCN1CCOc1ccccc1 |
168,292,580 | CCCCC1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(Cc2ccccc2)NC(=O)C2CSCCC(=O)N3CN(CN(C3)C(=O)CCSCC(C(=O)NC(CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCn3cc(CCC(=O)NCCC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)NC4CSCCC(=O)N5CN6CN(C5)C(... |
141,872,947 | Cc1ccc2c3ccc4c5c(ccc(c6ccc(C(=O)N(C)C=O)c1c26)c53)C(=O)N(C)C4=O |
92,661,099 | Cc1ccsc1/C=N\NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O |
23,600,232 | CCCCCOc1ccc(-c2nnc(-c3ccc(C=O)cc3)o2)cc1 |
32,312,425 | COC(=O)c1ccc(C(=O)N[C@@H](C)c2cnn(C)c2C)nc1 |
72,345,638 | COc1cccc(CN(C)CC2CCc3nc(-c4ccc(F)cc4)c(-c4ccnc(N)n4)n32)c1 |
145,400,255 | CCc1c(C(=O)N[C@H](C(=O)OCc2ccc(S(C)(=O)=O)cc2)C(C)C)ccc2c1B(O)OC2 |
163,510,581 | CCOCC=C(C)C=CCC(C)CCCC(C)(C)OC(C)=O |
38,394,768 | O=C(CC1CCCC1)N1CCN(C(=O)c2ccc(=O)n(CCOc3ccccc3)n2)CC1 |
170,448,590 | C[C@@H]1CN(C2CCC2)C[C@H](C)C1(O)c1c(F)cc(-c2ccnc3[nH]cc(F)c23)cc1F |
140,057,290 | Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1-n1c(Cc2ccccc2)nc2cc(Cl)c(-c3ccccn3)cc2c1=O |
23,109,821 | CCCCCCOc1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(OCCCCCC)cc4)ccn3)c2)cc1 |
170,523,334 | CC(C)(C)C1(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2F)CC2CCC1C2 |
124,735,861 | COc1ccc(Cl)cc1NC(=O)CN(C)C[C@H]1CCC=CO1 |
53,932,476 | CCCCCCCCCCCCCCC(OC(=O)Cl)C(=O)OC |
164,642,859 | COc1ccc([C@H]2C[C@@H]2C(=O)N2CCC[C@H](C(=O)NC(C)C)C2)cc1 |
40,335,222 | O=C(Nc1cc(F)cc(F)c1)c1cc(-c2ccccc2)no1 |
29,100,750 | Cc1ccc(-c2nc3nc4c(cn3n2)C(=O)C[C@H](c2ccc(Cl)cc2)C4)cc1 |
66,548,632 | CC(C)(C)C1=NN(c2ccc(C(=O)O)cc2)C(c2ccccc2Cl)C1 |
153,434,471 | COc1cc(C(=O)CO)c(N)cn1 |
135,698,821 | CCOc1cc(/C=N\NC(=O)Cc2nnc(N)s2)ccc1O |
14,051,831 | O=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cn2)c(C(F)(F)F)c1 |
17,431,283 | C#CCNC(=O)CSc1ccc([N+](=O)[O-])cc1 |
143,831,310 | C=C1C(O)C/C(=C/C=C2\CCCC3(C)C2=CC[C@@H]3C(C)CCC[C@H](C)O)C[C@H]1O |
58,026,407 | CC(C)Oc1ccc2cnc(C(=O)Nc3nc4c(C(=O)Nc5ncc[nH]5)cccc4[nH]3)cc2c1 |
137,283,744 | N/C(=N\O)c1nc(-c2cccc(Cl)c2)c2c(n1)nc(NCCO)n2CC1CCCCC1 |
155,019,354 | N#Cc1c(N2CCC3(CC2)CC3)c2nc(C(O)CO)ccc2[nH]c1=O |
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