CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
124,333,140 | COCCNC(=O)c1nc(-c2ccc(Br)cc2)n(-c2cccc(C)c2)n1 |
53,724,094 | NC(=O)N(O)[C@H]1C=C[C@H](Oc2cccc(Oc3ccc(F)cc3)c2)C1 |
158,110,001 | O=C(Nc1ccc(Cc2cccc(Cl)c2)c2c1C(=O)NC2)c1ccc(NCCCN2CCCC2)cc1 |
156,984,816 | CCCCC/C=C\C/C=C\C/C=C\CC(O)C(O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O |
59,819,605 | CC(C)c1cc(Nc2cc(CC3CCN(C)C3)nc(NCc3cc(-c4ccccc4)no3)n2)n[nH]1 |
157,362,835 | C=CCOc1cc2c(c(OCOC)c1)C(=O)O[C@@H](C)[C@H](C)/C=C\C(OC(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]1C/C=C/2.COCOc1cc(OCC(O)CO)cc2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(OC(=O)c1ccccc1)C1OC(C)(C)O[C@H]1C/C=C/2 |
71,464,668 | CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C |
135,744,083 | Cn1nc(N)c(/N=N/c2cccc3cnccc23)c1N |
90,843,976 | COc1ccc(OC)c(CC(O)CN)c1 |
146,384,139 | CC(F)CN(C)c1cc(-c2ccc(F)c(C#N)c2)n(C)c1 |
40,786,559 | CCNC(=O)NC(=O)[C@H](C)OC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1 |
21,844,162 | CC1(C)C2CCC13CNS(=O)(=O)C3C2 |
126,413,011 | Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cc(C)n(-c4ccncc4)c3C)o2)cc1 |
41,194,225 | Cc1c(C#N)c(NC(=O)Cn2nnc(-c3ccccc3Br)n2)n(C[C@H]2CCCO2)c1C |
94,023,366 | CC1(C)C[C@H](NC(=O)c2ccc(CN3CCCCC3)cc2)c2ccccc2O1 |
137,363,692 | CCCCCCCCCN(CCCCCCCCC)CCN(CCCCCCCCC)CC(=O)N1CCN(CC=O)CC1 |
67,073,806 | Cn1cc(B2OC(C)(C)C(C)(C)O2)c(-c2ccc(F)cc2)n1 |
157,808,730 | N#Cc1cccc(-c2ccc3c(c2)C2(c4cc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)ccc4S3)c3ccccc3-c3ccccc32)c1.N#Cc1cccc(-c2ccc3c(c2)C2(c4cc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)ccc4S3)c3ccccc3-c3ccccc32)c1.N#Cc1cccc(-c2ccc3c(c2)C2(c4cc(-c5nc(-c6ccccc6)nc(-c6cccc(-c7ccccc7)c6)n5)ccc4S3)c3ccccc3-c3ccccc32)c1.N#Cc1cccc(-c2c... |
138,462,036 | c1ccc2c(c1)oc1c(-c3ccc(CCCc4ccc(-c5cccc6c5oc5ccccc56)cc4)cc3)cccc12 |
124,279,198 | O=C(O)C1=C(F)C2=CN=N[C@H]2C=C1 |
153,426,356 | CC(C)[C@@H](CN1CCCCC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1C(=O)OC(C)(C)C |
158,292,870 | C.C.CC(C)N(C(C)C)P(Cl)OCCC#N.CN1CCOCC1.CN1CCOCC1.COc1ccc(C(Cl)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H](OC(=S)N3CCS(=O)(=O)CC3)C2O)(c2ccccc2)c2ccc(OC)cc2)cc1.O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(O)[C@@H]1OC(=S)N1CCS(=O)(=O)CC1)c1ccccc1 |
45,961,100 | COc1ccc(CC(=O)N2CCN(c3nc(Cc4ccccc4)nc4c3cnn4-c3ccccc3)CC2)cc1 |
135,759,131 | Ic1cccc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c12)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4 |
154,975,311 | C/C=N/C/C=C\C=C/CNC |
139,716,348 | C=C1[C@H](n2ccc(N)nc2=S)O[C@H](CO)[C@H]1O |
87,687,730 | O=CCc1ccc(Nc2nc(-c3ccc(F)cc3)cs2)cc1 |
129,077,467 | C=C/C=C1/Sc2cccc(/C(=C/C(=O)C=C)OC=C)c2S/C1=C/C=C |
27,405,074 | CC(=O)N[C@@H](CS[C@H]1CC(=O)N(c2ccccc2Br)C1=O)C(=O)O |
25,676,282 | Cc1cccc(C(=O)Nc2ccc(CN3C(=O)CCC3=O)cc2)n1 |
158,560,766 | CC1NC(=O)N(CCNc2nccc(-c3ccc(-c4cccs4)s3)n2)C1=O.CCOC(=O)C(C)N=C=O |
166,798,834 | C=CCc1c(C)c(CC)c(-c2ccccc2)c(C(=O)OCC)c1CC |
138,545,778 | Cc1cc(C)c(Oc2nc(-c3ccc(C(=O)NC(C)C)c(F)c3)ccc2C(=O)NS(=O)(=O)c2cccc(C)n2)c(C)c1 |
67,924,948 | C=CCc1ccccc1O.CCOP |
70,009,756 | CC(C)c1ccc(COC(=O)c2ccccc2O)cc1.CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1 |
146,659,521 | C=C(CC)NCCCCCN(C)C |
167,448,304 | Cc1ncc2n1CC(O)C2 |
100,700,652 | CCOc1ccc(CNC(=O)Cc2cccc(Br)c2)cc1OCC |
123,416,746 | CC(C)c1cc2c3c(cc4c(C(C)C)cc5c6c(cc1c3c46)-c1cc3ccccc3cc1C5(C)C)-c1cc3ccccc3cc1C2(C)C |
161,966,789 | CC[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](OC)[C@H](O)C2NC(C)=O)[C@H](O)C1NC(C)=O.CC[C@H]1C([C@H](O)[C@H](O)CO)O[C@@](OCC2O[C@@H](O[C@@H]3C(CO)O[C@@H](OC4[C@@H](OCC5O[C@@H](C)C(O)[C@@H](O[C@@H]6OC(CO)[C@H](O)C(O)[C@@H]6O[C@@H]6OC(CO)[C@@H](O[C@@H]7OC(CO[C@]8(C(=O)O)C[C@@H](O)[C@@H](CC)C([C@H](O)[C@H](O)CO)O8)[C@H](O)[C... |
44,724,077 | Cc1c(C(=O)Nc2ccc(Cl)cc2)c(C(=O)Nc2ccccc2)nn1-c1ccccc1 |
126,490,712 | Cc1ccc(O)cc1[C@]12CCN(C)[C@H](C)[C@]1(O)CC[C@]1(C2)C(=O)NC(=O)N1CC1CC1 |
138,455,566 | CCCCCCCCNCCC[C@@H](C)C1CC[C@H]2C3C(OCCCN)CC4C[C@H](OCCCN)CCC4(C)[C@H]3C[C@H](OCCCN)C12C |
159,314,843 | C.C=C1C[C@@]23CCC4[C@](C)(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC[C@@]4(C)[C@@H]2CCC1(OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OCC(O)C(O)C1O)C3 |
89,689,573 | C=CCOc1ccc(C2CN(C(=O)OC(C)(C)C)C2)cc1C(=O)O |
67,268,961 | COC(=O)C(COC(C)CCl)NC(=O)OCc1ccccc1 |
130,277,932 | NC(=O)c1cccc(C=S)c1N |
67,256,940 | COc1cnc(-c2cnc3ccc(F)cn23)nc1NC1CCCN(C(=O)O)C1 |
66,799,836 | Cn1c(C(=O)NCC2CC2)nc2c(N3CCC(N4c5ccccc5NS4(=O)=O)CC3)ncnc21 |
70,598 | O=P(CO)(CO)CO |
126,340,141 | CCOc1ccc2oc(C(=O)N/N=C/c3cc(OCC)c(OCC(=O)Nc4ccc(F)cc4)cc3Br)cc2c1 |
67,533,987 | Cc1cc(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2O)nc(NC(=O)OC(C)(C)C)c1 |
25,886,711 | COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C(CO)=CC[C@@H]12 |
162,388,463 | NC(=O)C(c1ccccc1)c1cc(C(F)(F)F)ccn1 |
115,301,801 | CS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)N2CC[C@@H](N)C2)c1 |
125,722,851 | CCOc1cc(/C=N\NC(=O)c2ccc(I)cc2)cc(Br)c1OCc1ccc(F)cc1 |
154,594,994 | Cc1cccc2c1nc1n(-c3cc(C(C)(C)C)ccn3)c3[c-]c4c(cc3n21)n1c2cccc(C)c2nc1n4-c1[c-]c(-n2cc(-c3c(C(C)C)cccc3C(C)C)cn2)cc2c1oc1ccccc12.[Pt+2] |
45,924,705 | O=C(c1ccccc1F)N1CCCC1c1ccccc1Cl |
67,815,493 | CCCCCOCCCc1cnc(-c2ccc(OCCCCCC(C)CC)cc2)nc1 |
153,744,911 | COCCOCCOCCOCCOCCC(=O)Cl |
145,275,580 | CC(C)(C)O.Cc1c(-c2c(C)c3c(c(C)c2CC(=O)OF)CCN(C=O)CC3)cc(F)c2c1CCCO2.Cc1cccc(F)c1 |
145,527,219 | C=C/C(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)=c1/ccccc1=C.SS |
145,067,310 | CC1(C)OB(c2nc3ccccc3c3c2ccc2c4ccccc4sc23)OC1(C)C |
146,643,480 | COc1ccc2c(c1CNc1ccc(F)c(Cl)c1)N(C)C(C)N2 |
137,437,269 | CNC(=O)c1cc(O)cc2c(C)cn(C)c12 |
21,677,349 | Cc1ccccc1N1C(=O)NC(c2ccccc2)C1=O |
49,772,955 | N#Cc1c(-c2ccc(NS(=O)(=O)C3CC3)c(Cl)c2)n(C2CCC2)c2cc(Oc3ncccn3)ccc12 |
13,881,973 | CCCc1c(OCCCCC(C)(C)C#N)ccc(C(C)=O)c1O |
125,183,497 | CCC(=C/[C@H](C)C/C=C/C(C)=C\[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C\C(=O)O)/C=C/[C@@H]1OC(=O)C=C[C@@H]1C |
78,168,640 | Cc1ccccc1-c1ccc(OCC2CN(S(=O)(=O)c3c(C(N)=O)[nH]c4ccc(Cl)cc34)CCO2)cc1 |
11,875,667 | C[C@]12CCC[C@@]3(C)O[C@@]13C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCN(C(=O)c2ccco2)CC1 |
161,153,658 | COc1ccc2c(c1)-c1ccc(NC(=O)C(C)(C)C)cc1C2=O.COc1cccc2c1C(=O)c1cc(NC(=O)C(C)(C)C)ccc1-2.COc1cccc2c1C(O)c1cc(NC(=O)C(C)(C)C)ccc1-2.CP.Cc1ccc2c(c1)-c1ccc(NC(=O)C(C)(C)C)cc1C2O |
124,566,114 | COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCc1ccncc1)CO2 |
87,968,890 | COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(C2CC(=O)[N+]([O-])([O-])S2)c(C#N)c1)NC(=O)OCc1ccccc1 |
66,848,035 | C[C@]1(CC(=O)O)OCCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21 |
17,895,773 | NS(=O)(=O)c1ccccc1-n1nc(C(F)(F)F)cc1C1CCCCCC1 |
56,891,229 | Cc1cc(N2CCCN(Cc3ccc(C)o3)CC2)ccn1 |
159,363,811 | C=C(CC(=O)OC)C(=O)OC.CCC(C(N)=O)N1CC(C(=O)OC)CC1=O.CC[C@H](N)C(N)=O.CC[C@H](NCC(CC(=O)OC)C(=O)OC)C(N)=O |
69,555,477 | COc1ccc([C@@H]2CN(C(=O)O)C(C)[C@@]2(C)[C@@H](C)O)cc1OCCOc1ccc(F)cc1 |
87,089,427 | CNCCOc1cc(/C(=N\N)c2ccc(C)c(C)c2)nc(N2CCOCC2)n1 |
143,691,445 | [H]/N=C(\CCC)c1nc(N(C)Cc2cccc(OCCN3CCOCC3)c2)[nH]c(=O)c1NC |
159,524,585 | CC[C@@H](O)[C@@](C)(O)[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CC(C)(OC)[C@@H](O)C(C)O2)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N(C)CC#N)C2O)[C@]2(C)CC(C)=C(O2)[C@@H]1C |
116,986,171 | Cn1c2ccncc2c2ccc(C3CCNCC3)cc21 |
100,050,219 | CN(Cc1nc(-c2ccccc2Cl)no1)C(=O)c1ccc(CN2CCCCCC2)cc1 |
142,554,733 | CC(C)CCC(=O)Nc1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)c(CF)c1 |
165,341,841 | O=C(O)CCCOc1ccc(COC(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1 |
59,365,821 | CC(=O)Nc1ccc2nnc3c(C#N)cnn3c2c1 |
89,810,652 | COc1ccc(-c2ccc(F)cc2COc2ccc(CCC(=O)O)cc2)cn1 |
132,197,101 | CCCC(=O)c1cnn2cc(OCC(C)(C)O)ccc12 |
51,617,665 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3nc(C(F)(F)F)cc3C)[C@@H]2SC1 |
167,609,839 | CCC1=C[C@@H](n2cc(C)c(=O)n(C(=O)c3ccccc3)c2=O)C2OC(C)(C)O[C@@H]12 |
158,079,695 | c1ccc(-c2ccc(-c3ccccc3)c(-c3nc(-c4cc(-c5cccc(-n6c7ccccc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)ccc76)c5)cc(-c5cccc(-n6c7ccccc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)ccc76)c5)c4)nc(-c4ccccc4-c4ccccc4)n3)c2)cc1.c1ccc(-c2ccc(-c3ccccc3)c(-c3nc(-c4ccccc4)nc(-c4cc(-c5cccc(-n6c7ccccc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)ccc76)c5)... |
89,663,315 | O=C(Nc1ccc(F)c(Cl)c1)c1cccc(S(=O)(=O)N2CCC(O)C(CO)C2)c1 |
54,301,197 | CN(C)CCN1C(=O)CC(=O)N(c2ccccn2)c2cc(Cl)ccc21 |
122,680,185 | CC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(CCCC(C)(C)C)c4C[C@H]3C[C@H]2CC1=O |
67,449,472 | CCNC(=O)Nc1cc2c(F)c(-c3cnc4ccccc4c3)cc(-c3cnc4ccccc4c3)c2cn1 |
122,222,867 | BrCC(Br)Cc1ccc(Br)cc1 |
166,888,227 | CC1CC2CC(=O)CC[C@]2(C)C2CC[C@@]3(C)C(CC[C@@H]3O)C12 |
253,201 | CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@]4(O)C[C@H](O)CC[C@]4(O)[C@H]3CC[C@]12C |
153,613,419 | Cc1cnc(NC(=O)Nc2ccnc(Cl)c2)s1 |
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