CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
363,513 | Clc1ccc2nc(CCSCCc3nc4ccc(Cl)cc4[nH]3)[nH]c2c1 |
124,829,315 | C[C@@H]1CC(NC(=O)N[C@@H]2CN(Cc3ccccc3)C[C@H]2C)C[C@H](C)O1 |
70,618,984 | O=C(O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/C1(COc2ccccc2)OCCO1 |
169,936,472 | CNC(=O)C12CCC3[C@H](C(=O)C=C4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)C(C#N)=C[C@]43C)[C@@H]1CC(C)(C)CC2 |
89,055,385 | [B]c1cnn2c(NCc3cccnc3)cc(C3CCN(C(=O)c4cccc(C(F)(F)F)c4)CC3)nc12 |
86,644,155 | COC[C@@H]1OC2(CCCCC2)O[C@H]1C=O |
56,942,671 | COc1c(Br)cc(/C=C2\OC3C(Cl)CC(N=C(N)N)N3C2=O)cc1Br |
156,795,081 | CC.CNCCOCCOCCOCCOCCOC |
97,030,119 | COC(=O)C[C@H](NC(=O)c1n[nH]c2ccccc12)C1CC1 |
161,339,140 | CC(=O)C=C(C)O.Fc1c[c-]c(-c2nccc3sccc23)c(F)c1.Fc1c[c-]c(-c2nccc3sccc23)c(F)c1.Fc1ccc(-c2nccc3sccc23)c(F)c1.O=COO.[HH].[Ir].[Ir].[K+].[K+] |
157,611,694 | CCCC.C[C@]12Cc3cnoc3C=C1CCC1C2C(O)C[C@@]2(C)C1CC[C@]2(O)C(=O)CO.C[C@]12Cc3cnoc3C=C1CCC1C2C(O)C[C@@]2(C)C1CC[C@]2(O)C(=O)Nc1nc2cccnc2s1.C[C@]12Cc3cnoc3C=C1CCC1C2C(O)C[C@@]2(C)C1CC[C@]2(O)C(=O)O.Nc1nc2cccnc2s1.O=C(n1ccnc1)n1ccnc1.OC1CCCO1.[H][H].[H][H].[O-][I+3]([O-])([O-])OOO |
100,788,692 | Cn1c(Cl)nc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 |
131,735,828 | CCOC(=O)/C=C/c1cc(Br)c[nH]1 |
126,504,117 | CCOC(=O)[C@@H](C)Cc1ccc(F)c(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C(F)(F)F)c1 |
100,600,398 | CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1Cl |
71,866,256 | Cc1ccc(-c2nc(CN3CCC(=O)N(C)c4cc(F)ccc43)cs2)o1 |
140,872,122 | C[c-]1cccc1.C[c-]1cccc1.Fc1[c-]c(F)c(F)c(F)c1F.Fc1[c-]c(F)c(F)c(F)c1F.[Ti+4] |
86,630,931 | CSc1cc(N)nc(NCCF)c1 |
69,151,479 | C=C(CCCO)c1cccc(C#N)c1 |
7,260,100 | O=C([C@H]1CC(c2ccc(Cl)cc2)=NO1)N1CCCC1 |
145,355,259 | CNC1CCCNC1.NC(=O)Nc1cc(C#Cc2ccc(Cl)nc2)sc1C=O |
45,944,654 | Cc1ccc(NC(=O)c2csc(CN(Cc3ccc(Cl)cc3)Cc3ccc4c(c3)OCO4)n2)cc1 |
87,676,824 | C=C(C)C(=O)OCCOC(=O)S1(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCC1 |
167,019,569 | CCCCCCCCCCCCCCCC(=O)OCC(COC=O)(COC(=O)CCCCCCCCCCCCCCC)NCCSNCCCN(C)C |
124,624,489 | CCOc1ccc(NC(=O)/C(C#N)=C\c2ccc(N3CCOCC3)cc2)cc1 |
162,241,112 | O=C(/C=C/OC(=O)c1c(I)c(I)c(I)c(I)c1C(=O)O)OCCS(=O)(=O)O.O=C(C#COC(=O)c1c(I)c(I)c(I)c(I)c1C(=O)O)OCCS(=O)(=O)O.O=C(CCOC(=O)c1c(I)c(I)c(I)c(I)c1C(=O)O)OCCS(=O)(=O)O.O=C(O)c1c(I)c(I)c(I)c(I)c1C(=O)OC1CC2CC1CC2C(=O)OCCS(=O)(=O)O.O=C(O)c1c(I)c(I)c(I)c(I)c1C(=O)OC1CCC(C(=O)OCCS(=O)(=O)O)CC1.O=C(OCCS(=O)(=O)O)c1c(I)c(I)c(I)c(... |
141,516,931 | Cc1ccccc1C(=O)C1(OC(=O)C=Cc2ccccc2)CCCCC1 |
175,228 | Nc1ncnc2c1ncn2[C@H]1[C@H](O)C=C(CO)[C@@H]1O |
157,251,946 | C#CC(=O)OCC.CB(C)C.CC.CC.CC(=O)OC(C)=O.CCOC(=O)c1cnn2cc(Br)cc(OC)c12.CCOC(=O)c1cnn2cc(OC)cc(Br)c12.CNC.COc1cc(Br)c2ccnn2c1.COc1cc(Br)c[n+](N)c1.COc1cc(Br)cn2ncc(/C=N\O)c12.COc1cc(Br)cn2ncc(C#N)c12.COc1cc(Br)cn2ncc(C=O)c12.COc1cc(Br)cn2nccc12.COc1cncc(Br)c1.CS.Cc1cc(C)c(S(=O)(=O)ON)c(C)c1.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.... |
124,230,294 | c1cnc(NCC[C@@H]2CN(C3CCC3)Cc3ccnn3C2)nc1 |
19,008,951 | CCc1nc2c(C)cc(C)nc2n1C1Cc2cc(-c3ccccc3-c3nn[nH]n3)ccc21 |
124,764,057 | Cc1ccc([C@@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(C2CCCC2)[C@@H]4C(=O)NC2CCCC2)cc1 |
132,252,279 | O=S(=O)(O)c1ccc(S(=O)(=O)NS(=O)(=O)c2c(F)ccc(F)c2F)cc1 |
58,358,647 | Cc1cncc(C(=O)NC23CC4CC(C2)CC(NC(=O)c2cccc(F)n2)(C4)C3)n1 |
54,487,967 | CN(C)C=C1C[C@@H]2NC(=O)CC[C@H]2CC1=O |
124,516,899 | Cc1cc(C(=O)N[C@H]2CCNC[C@H]2C)ccc1F |
135,244,236 | CC1N(CC2CC2)CC2Cc3ccc(O)cc3C23C2CCC13CCC2N(C)C(=O)OCC(Cl)(Cl)Cl |
129,081,189 | CC(=O)N1c2ccccc2C(Nc2ccccn2)[C@@H](C)[C@@H]1C |
88,077,740 | C1=C/C(=C/CCP(c2ccccc2)c2ccccc2)C(/N=C/CCP(c2ccccc2)c2ccccc2)C=C1 |
3,245,166 | CCCS(=O)(=O)N1CCC(C(=O)NCCc2ccccc2)CC1 |
157,408,305 | CC(C)(C)N1c2ccccc2C(c2ccccc2)(c2ccccc2)c2ccccc21.CC(C)(C)N1c2ccccc2C2(c3ccccc3-c3ccccc32)c2ccccc21.CC(C)(C)N1c2ccccc2C2(c3ccccc3Oc3ccccc32)c2ccccc21.Cc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc(C)ccc1N2C(C)(C)C.Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(C)ccc1N2C(C)(C)C.Cc1ccc2c(c1)C1(c3ccccc3Oc3ccccc31)c1cc(C)ccc1N2C(C)(C)C |
70,802,844 | NNC(=O)CCCCOC1OC(CCP(=O)(O)O)C(O)C(O)C1O |
59,096,702 | O=C(O)C(F)n1cccc1 |
163,372,725 | CC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)c1cc(OC2CC2)c2nc(C3CC3)sc2c1 |
125,587,309 | O=C(Nc1ccc(Cl)cc1)C(=O)Nn1c(C(=O)Nc2ccccc2Cl)cc2cc(Br)ccc21 |
59,259,693 | C[C@H]1C[C@@]2(OC(C)(C)C)CC3C[C@]3(OC(C)(C)C)[C@H]2O1 |
117,831,952 | CC(C)CC(CCO)CC(C)(C)C |
8,019,705 | Cc1cc(C(=O)COC(=O)C2CCC2)c(C)n1-c1nccs1 |
166,855,823 | CSC(O)CC(C(O)CO)C(NC(=O)C1C2OCCC(CC(C)(C)C)CC2CN1C)C(C)Cl |
19,355,464 | CS(=O)(=O)c1ccc(-c2nn(CC(=O)O)c(C(F)(F)F)c2-c2ccncc2)cc1 |
139,371,692 | O=C(O)N[C@@H]1CCN(C(=O)c2cc3cc(Br)c(F)c(F)c3[nH]2)C1 |
70,290,902 | Cc1cc(OCCC2CCN(C(=O)OC(C)(C)C)CC2)cc2c1C(=O)N(N(CC1CCCCC1)C(=O)OC(C)(C)C)C2 |
154,217,163 | CC(CCc1ccccc1)P(=O)(O)C(C)CCc1ccccc1 |
139,551,701 | C1=C\CC/C=C(CCSCCOCCOCCSCCc2ccccn2)\C=C/1 |
89,856,407 | CCc1ccc2c(cnn2C2CCC(NC(=O)OC(C)(C)C)CC2)c1 |
96,355,505 | O=C(OC[C@H]1O[C@@H](O[C@H]2CCC(=O)c3c(O)ccc(O)c32)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 |
11,667,829 | Cc1cc(OCCCC#Cc2cccc(F)c2)ccc1OC(C)(C)C(=O)O |
156,673,990 | Cn1nc2ccc(B3OC(C)(C)C(C)(C)O3)c(Cl)c2c1CO[Si](C)(C)C(C)(C)C |
148,737,651 | Cc1nc(-c2ccc(C(C)(C)C)cc2)nc(C)c1C(=O)C[C@@H](CCN)C(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2cc(OCCN)c(O)c(c2)-c2cc1ccc2O |
58,821,712 | C#CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)N(C)C1CC1)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC=C |
1,050,758 | O=C(Cn1c2ccccc2n2nc(-c3ccccc3)nc12)c1ccccc1 |
15,454,850 | Clc1ccc(-c2nc(C3CCN(Cc4ccccc4)CC3)[nH]c2-c2ccncc2)cc1Cl |
90,448,336 | O=C(/C=C\n1cnc(-c2cc(CF)cc(C(F)(F)F)c2)n1)N1CC(F)(CC2=CNCN=C2)C1 |
147,141,357 | O=C1NC(=O)[C@@H]2C3C=C[C@@H](O3)C12 |
4,345,581 | O=C(NC1CCCCC1)N(Cc1nnc2n1CCCCC2)c1ccc(F)cc1 |
21,705,300 | Oc1ccc2ccccc2c1O.Oc1ccccc1O |
170,297,217 | c1ccc(-c2ccc(-c3ccc(N(c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c4ccccc4-c4cccc5cccc(-c6ccccc6)c45)cc3)cc2-c2ccccc2)cc1 |
21,239,517 | Cc1ccc(NS(=O)(=O)C[C@]23CC[C@@H](CC2=O)C3(C)C)cc1C |
124,626,963 | C[C@@H]1CCNC(=O)[C@@H]1NC(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 |
126,595,764 | CCCC1CCC(CCOC)(CCOC=O)CC1 |
97,320,628 | O=C(C[C@@H]1COCCN1C(=O)c1cccc(F)c1)c1ccccc1 |
154,688,342 | COc1cc(OCC(=O)O)cc(OC)c1/N=N/c1cccc2c1CN(C1CCC(=O)NC1=O)C2=O |
145,315,927 | CN(Cc1ccc(Cl)cc1)C1CC2CN(C(=O)n3cc(Cl)cn3)CC2C1 |
59,984,909 | CC(=O)c1cc(C)ccc1-c1cc2c3c(c1)[C@@H]1CNCC[C@@H]1N3CCCO2 |
143,493,084 | COC(=O)c1ccc(COc2cc3c(cc2N(CC2(C)COC2)Sc2cc(F)cc(F)c2)CCC3)nc1 |
46,230,400 | Cc1ncn(C23CC4CC(CC(C(C)N)(C4)C2)C3)n1 |
138,614,740 | C=C1[C@H](C)C[C@@H]2CC[C@@H]3O[C@@H](CC[C@@]45C[C@H]6OC7[C@@H](O[C@H]8CCC(CC(=O)C[C@@H]9CC(CC(O)CN)OC9C[C@H]1O2)O[C@@H]8[C@@H]7O4)C6O5)CC3C |
160,698,749 | FC(F)(F)C1NCCO1.O=CC(F)(F)F |
169,849,076 | COC[C@@H]1[C@@H](C(C)(C)F)CCN1C |
139,572,365 | O=c1c2cc(F)ccc2sc2c(NCCCNCCO)nc3ccc(Cl)cc3c12 |
4,587,295 | COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1 |
153,393,239 | C=N/C=C\C=N\CCOc1nc(N)nc(-c2ccc(F)cc2)c1-c1cc(C)nc(C(F)F)c1 |
5,683,074 | FC(F)Oc1ccc(/C=N\n2c(Cc3ccc(Br)cc3)n[nH]c2=S)cc1 |
70,272,061 | CCOc1nc(C(F)(F)F)cc(=O)n1-c1ccc2snc(-c3cc(OC(C)C(=O)O)ccc3C)c2c1 |
126,297,240 | COC(=O)COc1ccc(-n2c(C)cc(C=Nn3c(-c4cc5ccccc5o4)nc4ccccc4c3=O)c2C)cc1 |
67,190,028 | CCCCCc1ccc(CNC(=O)c2cc(Br)c(CN(Cc3cccc(OC(F)(F)F)c3)C(=O)C(=O)O)c(Br)c2)cc1 |
164,988,433 | C=C1CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N2CC[C@H]2C(=O)N2Cc3cc(C(F)(F)F)ccc3C[C@H]2C(=O)N(C)CC(=O)N[C@@H](CCc2cc(F)c(C(F)(F)F)c(F)c2)C(=O)N2C[C@H](OCC)C[C@H]2C(=O)NC2(CCCC2)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C |
147,596,140 | Cc1ccc(S(=O)(=O)C2=CCC(C)(C)C(C)(C)C2)cc1C |
53,695,675 | CCOC(=O)CSc1nc(Cl)cc(N(C)Cc2ccc(Cl)cc2)n1 |
21,455,260 | CN1c2cscc2C(=O)N(CCN2CCCCC2)c2ccccc21 |
141,344,987 | O=C(NCCN1C=CCC1)c1ccc2cn[nH]c2c1 |
137,392,430 | c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)c3ccc(-c4cccc5c4sc4ccccc45)cc3)cc2)cc1 |
135,605,019 | CN(CCC1OCCO1)c1ccc(/N=C/c2c(O)[nH]c3ccccc23)cc1 |
99,107,278 | Cc1nc(CN[C@H]2CCN(Cc3ccccc3)[C@@H](C)C2)cs1 |
142,720,466 | c1ccc2c(c1)-c1c3ccccc3cc3cccc(c13)N2c1cc2ccc3cc(-n4c5ccccc5c5ccc6c7ccccc7c7ccc4c5c67)cc4ccc(c1)c2c34 |
58,388,531 | C=CCOc1cc(F)c(-c2ccc(C)cc2)c(F)c1 |
71,153,526 | CCN(C)CCN(C)c1ccc(-c2cc(-c3ccc(NC(=O)Nc4ccc(OC)cc4OC)cc3)[nH]n2)cc1 |
156,752,963 | CC(C)(C)OC(=O)NCCc1sccc1Br |
69,834,991 | Cc1noc(C(Cc2ccccc2)NC(=O)N(CCc2ccc3ccccc3c2)C(=O)C2CCCN(C(=O)OC(C)(C)C)C2)n1 |
125,449,669 | Nc1cc(C2CCCCC2)c(F)cc1F |
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