CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
97,132,866 | CCOCCC(=O)N1CC[C@]2(CCCN(C3CCCCC3)C2=O)C1 |
59,802,753 | C=C1COc2ccc(CN)cc2N1 |
90,089,067 | C[C@H](NC(=O)OC(C)(C)C)[C@@H]1CC[C@H](C)O1 |
52,403,765 | CCN(CC)CCOc1ccc(NC(=O)C[C@@H]2C=CCC2)cc1 |
3,582,211 | COc1ccc(CNC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2Br)cc1 |
51,867,981 | C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)N(C)Cc1ccc(F)cc1F |
166,957,130 | C/C=C(/C)C(=O)O[C@H](C)[C@H](OC(=O)/C(C)=C\C)[C@@]12C(CC(C)(C)C)[C@]3(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)C3C[C@H]1O)O[C@@H]2CO |
69,683,444 | COc1ccc2ncc(CN)c([C@@H](O)CCC3(CC(=O)O)CCN(CCSc4cc(F)c(F)c(F)c4)CC3)c2c1 |
15,825,529 | CCCCCCCCCCCC(=O)NCCC(=O)OCC |
143,577,946 | CC1(C(N)=O)CCCCC1.COC(=O)CCc1ccc(N)cc1 |
169,605,337 | CCC1CCC/C1=C(/C=C\N)C(C)(C)C |
57,982,066 | CC(C)(C)[Si](C)(C)OCC1ON=C2c3ccc(N4CCOCC4)cc3OCC21 |
2,036,454 | CC(C)OCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1cccc(O)c1 |
46,294,365 | CCn1nc(C)c(CC/N=C(\NC(=O)c2ccc(Cl)cc2)Nc2cccc(C(=O)OC)c2)c1C |
54,301,900 | CCOC(=O)N1CC=C(c2cc3cc(Cl)ccc3o2)CC1 |
140,122,230 | COc1ccc(S(=O)(=O)c2ccc(OCCOCCOc3ccc(S(=O)(=O)c4ccc(OC)cc4)cc3)cc2)cc1 |
145,500,855 | C/N=C/[C-]=C(C)C.C1CC1.C=C(C)/C(C(C)=O)=C(/C)CC.C=C(C=C(C)C)c1ccccc1O.CC.CCCCC(CC)CC.[CH3-].[W+2] |
153,418,395 | CC1CC(F)(F)C(CN)CN1C(=O)OCc1ccccc1 |
135,167,350 | c1ccc(-c2ccccc2-c2ccccc2N(c2cc3c4c(c2)c2ccccc2n4-c2ccccc2C32c3ccccc3-c3ccccc32)c2cccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)cc1 |
141,885,918 | CC(CO)CCC[C@@H](C)C1CCC2C3CC=C4CCCCC4(C)C3CCC21C |
126,172,057 | CCc1ccccc1NC(=O)C(=O)N/N=C\c1cc(I)c(OCC(=O)Nc2ccc(Cl)c(Cl)c2)c(OC)c1 |
146,600,858 | NCCN(c1ccc2c(c1)C(=O)c1c-2cccc1[N+](=O)[O-])C1CCCCC1 |
140,988,432 | CCOC(=O)C(C#N)(c1ccccc1)c1c(-c2ccccc2)c(OC(F)(F)F)c(-c2ccccc2)c(C(=O)OC)c1-c1ccccc1 |
88,573,053 | CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C)[C@@H](C)CC |
53,566,872 | CCc1nc(CCNC(=O)c2cccc(OC)c2)sc1C |
67,150,209 | CC1(C)OC[C@H](COc2ccc3c(c2)C(C)(C)c2[nH]c4c(F)c(N)ccc4c2C3=O)O1 |
52,937,616 | C=CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)C1c1ccc(C(F)(F)F)cc1 |
167,608,515 | Cc1ccc(S(=O)(=O)n2ccc3nc(Nc4cn(-c5cc(C)c(C)c(C)c5)cn4)nc(N4CCCC4)c32)cc1 |
23,200,298 | O=S(=O)=NN1CCCCC1 |
147,683,312 | C=CC(/C=N/N(C)c1ccccc1)=C\C=N\CCCCCC[n+]1ccc(/N=N/c2cc(OC)cc(OC)c2N)cc1 |
129,605,692 | CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N\O)cc1 |
66,861,374 | CN(C[C@@H](O[Si](C)(C)C)[C@@H](N)CC1CCOCC1)C(=O)OCC[Si](C)(C)C |
124,183,732 | COc1ccc(-c2ccc(Oc3ccc(-c4ccc(-c5c(-c6ccccc6)c(-c6ccccc6)c(-c6ccc(-c7ccc(C)c(C)c7)cc6)c(-c6cccc(C)c6)c5-c5cccc(C(F)(F)F)c5)cc4)cc3C(F)(F)F)cc2)cc1 |
22,519,552 | CCN(CC)CCCNC(=O)C1CCN(c2nc(-c3ccc(OC)cc3)no2)CC1 |
52,253,282 | C[C@@H]1CCCC[C@@H]1OCCNC(=O)c1cccc(N(C)C)c1 |
32,075,496 | CCOc1ccc(OCCNC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1 |
54,013,356 | COc1ccc(O)c(CN2CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC2)c1 |
58,957,033 | OCCC1CCN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1 |
54,040,110 | CCN(C=CC#N)CC |
88,134,395 | O=C(CN1CCC(N(CC(=O)OC(=O)C(F)(F)F)S(=O)(=O)c2cc3ccc(Cl)cc3s2)C1)Nc1ccncc1 |
161,081,744 | CCC(=O)C[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CCC(=O)C1CCN(CCF)CC1)C1CCCCC1 |
69,566,946 | O=C1N=C2C=COC2C(=O)N1 |
100,762,475 | CCOc1ccc(NC(=O)CCc2nc(-c3ccc(-c4ccccc4)cc3)no2)cc1 |
83,281,899 | CCCN1C(c2ccc(OC)cc2)=NS(=O)(=O)c2cc(NC(=O)c3ccccc3Cl)ccc21 |
25,125,742 | Cc1ccc(-c2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1 |
140,706,482 | [C-]#[N+]c1cc2c(cc1C)nc(NC(=O)C[C@](C)(O)c1ccccc1)n2C1CCC1 |
137,402,770 | O=C(O)c1ccc2c(c1)cc(Cc1ccc(C(F)(F)F)cc1)n2CCF |
67,171,083 | CC/C=C(/CC(C)OC(=O)Nc1cccc(SC)c1)C(=O)O |
126,356,224 | O=C1/C(=C/c2cccc(Oc3ccccc3)c2)SC(=S)N1c1ccc(Cl)cc1Cl |
140,018,169 | CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.[N-]=C=S.[N-]=C=S |
118,657,529 | CC1(C)CC[C@]2(C(=O)O[C@@H]3OC(CO)[C@@H](O)C(O)[C@@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(COC(=O)c6cc(O)c(O)c(O)c6)C5CC[C@]43C)[C@@H]2[C@@H]1O |
2,767,399 | CCCNc1nc(C)c(C(C)=O)cc1C#N |
10,836,854 | O=C(CCCSCc1ccccc1)NCCCOc1cccc(CN2CCCCC2)c1 |
44,282,140 | COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)CC(O)CC(CC(C)C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C |
959,171 | COC(=O)[C@H](C#N)C(=S)Nc1ccccc1 |
145,649,657 | C=C(C)C.CC.CCNSc1ccccn1 |
58,285,713 | Fc1ccc(-c2cnc3sc(NCc4ccncc4)nn23)cc1Cl |
155,093,849 | Cc1ccc(OC(C)(C)c2ccc3ccccc3c2)cc1 |
142,900,022 | CC(C)CCC(C)C1CCC(C(F)(F)OC2CCC(SC#N)CC2)CC1 |
45,891,077 | Cc1ccc(OCCC(=O)Nc2cccc(Cn3nc4ccccn4c3=O)c2)c(C)c1 |
124,491,676 | CC(C)(C)[C@@H](O)[C@H]1CCCNC1 |
1,282,200 | COc1ccc(N2C(=O)[C@@H]3CS[C@H](c4ccc(C#CC(C)(C)O)cc4)N3C2=S)cc1 |
134,211,980 | Cc1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5cccc(C)c5)cc4)cc3)cc2)cc1 |
53,554,576 | O=C(CCN1CCSC1=O)NCCCc1nccs1 |
163,770,091 | CC12C=CC=CC1Sc1ccc(-c3ccc(-c4ccc5sc6ccccc6c5c4)c(-c4cc(-c5ccc(-c6ccc7sc8ccccc8c7c6)cc5)nc(-c5ccccc5)n4)c3)cc12 |
66,951,127 | CC(C)COC(=O)OC(C)C(C)C(c1ccc(OC(=O)CC(C)(C)C)c(OC(=O)CC(C)(C)C)c1)[C@H](N)C(=O)O |
40,890,194 | CN1CCc2cc([C@@H](CNC(=O)c3ccco3)N3CCCC3)ccc21 |
138,495,050 | CCC(C)(CC)n1c2ccccc2c2cc3c(cc21)C(c1ccccc1)(c1ccccc1)c1ccccc1-3 |
90,268,088 | O=C(O)Cn1c(=O)n(C2C[C@H]3CCC[C@@H](C2)N3C2C[C@H]3CCC[C@@H](C2)C3)c(=O)c2ccccc21 |
121,445,152 | CNC1(C)CCC/C=C/CCCC(C)(C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C(=O)NCC(=O)NC(CC(=O)O)C(N)=O)C(C)C)NC(=O)[C@H](N[C@H](C=O)CC(C)C)NC(=O)[C@H](N[C@H](C=O)CC(C)C)NC(=O)[C@H](N[C@H](C=O)CCCN=C(N)N)NC1=O |
143,080,179 | CC(C)C.CC(C)OC(=O)NCC(=O)N1CCCC1C(N)=O |
167,227,246 | COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CCN(c4ccc(CN5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)nc4)C3)c3ncnc(N)c23)cc1 |
5,739,129 | O=c1oc(/C=C/c2ccc([N+](=O)[O-])cc2)nc2cc(Cl)ccc12 |
88,319,230 | C=C1C(=O)N(CCOCCOCCOC)CC(=O)N1Br |
126,196,273 | CCOc1cc(/C=C(/C#N)C(=O)NC2CCCC2)cc(I)c1OCc1ccccc1 |
54,583,645 | O=C(Nc1[nH]nc2nc(Oc3ccc(F)cc3F)ncc12)C1CCC1 |
70,919,506 | Cc1nc(OCC2CCC2)cc2c1OC(c1c(C)nc(NCC3CC3)nc1N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O)C2 |
142,014,083 | C#C.CC(C)NC(=O)OCCN(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 |
20,562,390 | CCCCCC(=O)CCC1CN(C(=O)OCC)CC1=O |
129,378,008 | C[C@@H]1CN(CC(=O)N[C@](C)(C#N)C2CC2)c2ccc(F)cc2O1 |
68,001,708 | O=C1C(=O)c2c(Br)c(Br)cc3cccc1c23 |
99,851,280 | CS[C@H](CN[C@@H]1CCCS(=O)(=O)C1)c1cccc(Cl)c1 |
3,936,376 | C=CCN(CC=C)Cc1ccc(Cl)cc1Cl |
118,254,313 | CC(C)Nc1cnc2[nH]ccc2n1 |
154,479,506 | CCN1CCN(C(=O)N[C@@H](C(=O)N[C@]2(NC=O)C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(CN=[N+]=[N-])CS[C@@H]32)c2ccccc2)C(=O)C1=O |
132,053,218 | C[C@H](CNc1ccc2nnc(-c3cccs3)n2n1)C(=O)N1CCCCC1 |
88,664,372 | CC12CCCCOC1(C)O2 |
91,589,844 | CC.N/C(=N\Cc1ccc(C/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)NC(=O)c1nc(Cl)c(N)nc1N |
92,281,898 | CCOC(=O)CC[C@@H](CNC(=O)c1ccccc1)NC(=O)c1ccccc1 |
90,365,163 | [H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)NCc2cccc3c2COB3O)N=C(c2ccc(Cl)cc2)c2cc(OC)ccc21 |
69,694,148 | CC(C)CCN(C(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C#N |
57,694,222 | CCCCCCCCCCS(=O)(=O)c1csc(-c2scc(S(=O)(=O)CCCCCCCCCC)c2C(F)(F)F)c1C(F)(F)F |
91,265,562 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(Br)c1 |
21,400,105 | CC[S+]([O-])c1nnc(N2C(=O)N(C)CCC2O)s1 |
95,776,838 | CC(C)c1cc(NC(=O)c2oc3ccccc3c2C[S@@+](C)[O-])n[nH]1 |
69,795,569 | O=C(NC1CN2CC[C@H]1C2)c1ccc2[nH]ccc2c1 |
154,160,488 | Cc1sc(=S)[nH]c1Cc1ccccc1 |
9,922,661 | CCn1nc(C)c2c1C(=O)NCC(c1sccc1Cl)=N2 |
134,297,864 | CSC1(SC)C(=O)N(C)CC1C |
164,009,340 | N#CC(CCN1CCCCC1)c1ccc2ccccc2c1 |
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