CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
59,637,881 | C=CCCC1CCC(C2(C3C4C=C(C)C=CC4C4C=CC(C)=CC43)CCCC2)C1 |
92,489,359 | CCc1ccccc1NC(=O)C[C@@H](c1ccc(OC)c(OC)c1)N1Cc2ccccc2C1=O |
126,492,244 | COC(=O)/C=C/C(=O)OCCN(C)C(=O)C(C)(C)C |
159,991,420 | Cn1c(Cc2ccc(I)cc2F)c(-c2nnc(N)o2)c2ncccc2c1=O |
68,832,761 | CC(C)(C)OC(=O)CCNCC(=O)[N+]1(C(=O)OC(C)(C)C)CCc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)c(F)cc21 |
91,971,314 | CN1c2c(nn(-c3ccc(Cl)cc3Cl)c2-c2ccc(Cl)cc2)C(NC2CC2)=CS1(=O)=O |
141,413,877 | O=CCc1cccc2c1CN(C(=O)OCc1ccccc1)C2 |
139,542,540 | C=C(Br)/C=C\c1ccc(Br)cc1 |
124,125,532 | CC(Oc1ccc(NC(=O)Cc2ccccc2Cl)cc1S(N)(=O)=O)c1ccccc1 |
103,132,795 | Cn1ccc(-c2cncc(O)c2)n1 |
160,888,039 | CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1nnc(-c2ccccc2)o1)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C)C(C)C.CC[C@H](C)... |
158,176,719 | CO/N=C1/CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1.CO/N=C1\CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1.NC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CCC(=O)C2.[W].[W].[W].[W].[W].[W] |
21,692,965 | CCNc1nc(SN2C(=O)C(Cl)=C(Cl)C2=O)nc(N(CC)CC)n1 |
18,704,481 | CCN1c2ccc(C=O)cc2Oc2cc(C=O)ccc21 |
66,690,588 | CC(C)(C)[Si](OCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)(c1ccccc1)c1ccccc1 |
158,149,600 | CB1Oc2ccccc2O1.CC1CCCO1.NC(=O)[C@@H]1[C@H](Nc2nc(Cl)ncc2F)[C@H]2C=C[C@@H]1C2.NC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1Nc1nc(Cl)ncc1F.NC(=O)[C@H]1[C@H]2C[C@@H]([C@H]1Nc1nc(Cl)ncc1F)[C@H](O)C2 |
156,784,273 | Cc1ccc2c(C)c1SS2 |
88,727,657 | CN(C(=O)CSC#N)S(=O)(=O)c1ccc(Sc2ccc(Br)cc2)s1 |
97,067,774 | Cc1nc(-c2cc(C)n(CC(=O)N[C@H](C)c3c(C)nn(C)c3C)c2C)cs1 |
158,917,034 | c1ccc(-n2c3ccc(-c4nc(-c5ccc6cc(-c7nc8ccccc8o7)ccc6c5)nc(-c5ccc6cc(-c7nc8ccccc8o7)ccc6c5)n4)cc3c3c4ccccc4ccc32)cc1.c1ccc(-n2c3ccc(-c4nc(-c5ccc6cc(-c7nc8ccccc8o7)ccc6c5)nc(-c5ccc6cc(-c7nc8ccccc8o7)ccc6c5)n4)cc3c3cc4ccccc4cc32)cc1.c1ccc(-n2c3ccccc3c3c4cc(-c5nc(-c6ccc7cc(-c8nc9ccccc9o8)ccc7c6)nc(-c6ccc7cc(-c8nc9ccccc9o8)cc... |
2,457,389 | O=C1CN(C(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)c2ccccc2N1 |
100,132,070 | CSc1nnc(NC(=O)/C(=C/c2ccco2)c2ccccc2)s1 |
87,950,649 | CC(C)C[C@@H]1[C@@H](S)CC(=O)N1Cc1ccc(Oc2ccccc2)cc1 |
70,816,199 | CC(C)(C)c1cc(CN)n(-c2cc(F)cc(F)c2)n1 |
18,568,770 | Cc1ccccc1C(=O)Nc1ccc2oc(-c3ccc(C(C)C)cc3)cc(=O)c2c1 |
92,169,651 | Cc1cccc2c1C[C@H](C)C2 |
68,611,054 | CC(C)(C)OC(=O)N1CCC(C#N)(C(=O)c2ccc(F)cc2)CC1 |
125,867,415 | O=c1/c(=C/c2cc(Br)c(N3CCCCC3)o2)sc2nc3ccccc3n12 |
168,081,260 | BrC1=NC2N=CN=C2C(Br)=N1 |
91,435,716 | CC.CC.O=C1Cc2ccccc2Cc2ccsc21 |
160,004,836 | CC(=O)O[C@@H]1OC(COC=O)[C@@H](C)[C@H](C)C1C.CC1[C@@H](C)[C@H](C)C(COC=O)O[C@@H]1Br |
25,522,224 | C[C@@H](Oc1ccc(C#N)cc1)C(=O)NNC(=O)CC(C)(C)CC(=O)O |
40,008,316 | CSc1nc(C)c(CCC(=O)O[C@@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)c(C)n1 |
167,600,056 | CC(C)(C)c1cccc(N2c3cc(C(C)(C)C)ccc3B3c4ccc(C(C)(C)C)cc4N(c4cccc(C(C)(C)C)c4)c4cc(C(C)(C)C)cc2c43)c1.CC(C)(C)c1cccc(N2c3cc(C(C)(C)C)ccc3B3c4ccc(C(C)(C)C)cc4N(c4cccc(C(C)(C)C)c4)c4cc(N(c5ccccc5)c5ccccc5)cc2c43)c1.Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)C1c4cc(C(C)(C)C)ccc4SC1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1 |
88,156,927 | N#CCN1CCN(C2=COC(C3=CC=CCC3)=CO2)CC1 |
22,708,466 | CCON.CCc1ccccc1 |
69,314,392 | CC(C)C(=O)Nc1cccc(COc2c(Br)cc(C(=O)NCC(=O)O)cc2Br)c1Cl |
89,195,317 | O=C(O)CC(O)(CC(=O)NCc1c(O)ccc2c(-c3ccccc3C(=O)O)c3ccc(=O)cc-3oc12)C(=O)O |
22,821,722 | O[C@@H]1c2ccc(Cl)cc2SC[C@@H]1Cc1ncc[nH]1 |
97,536,605 | CC[C@H](C)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(-c2ccc(OC)cc2)no1 |
129,208,986 | O=C(c1ncc(-c2cnc3[nH]c(-c4ccccc4)cc3c2)o1)N1CC[C@H](O)C1 |
165,155,296 | COc1cccc2c1[n+](O)c1cccc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c1[n+]2O |
31,321,222 | COc1ccc(NC(=O)CN2CCCCCC2=O)c(OC)c1 |
141,859,543 | CSNc1ccc(SN)cc1Sc1sc(C)cc1C |
158,005,170 | CCc1ccc(-c2ccc(-c3cc(=O)oc4ccccc34)s2)cc1.COc1cc(-c2ccc(-c3cc(=O)oc4ccccc34)s2)cc(OC)c1OC.COc1ccccc1-c1ccc(-c2cc(=O)oc3ccccc23)s1.CS(=O)(=O)c1ccc(-c2ccc(-c3cc(=O)oc4ccccc34)s2)cc1.Cc1ccc(-c2ccc(-c3cc(=O)oc4ccccc34)s2)cc1.Cc1ccc(-c2ccc(-c3cc(=O)oc4ccccc34)s2)cc1.O=c1cc(-c2ccc(-c3cccc(Cl)c3)s2)c2ccccc2o1.O=c1cc(-c2ccc(-c... |
53,642,205 | [H]/N=C/C(=C)c1ccccc1 |
9,839,873 | NCCc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1 |
131,772,686 | CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC |
13,845,081 | O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@H]1O)c1ccccc1 |
22,443,403 | CCCCCCc1cc(OCc2ccc(OCc3ccc4ccccc4n3)cc2)cc2c1C(C)(C)C(=O)N2 |
70,873,321 | CC1=CC2(CC(C)(C)C1(O)C#Cc1ccccc1C(F)(F)F)OC(C)C(C)O2 |
124,692,048 | C[C@H](C(=O)N1CC[C@H](N)C[C@@H]1C)c1cc2ccccc2o1 |
87,740,785 | CCOC(OCC)[C@@]1(C)Oc2ccc(N)cc2[C@H](n2c(=S)oc3ccccc32)[C@H]1O |
25,565,633 | C[C@@H]1CCc2c(C(=O)OCC(=O)c3ccc(S(C)(=O)=O)cc3)csc2C1 |
141,293,139 | N[C@@H]1CCCC[C@H]1NC(=O)C1=C2C=C3CC3=C2C=C1 |
93,382,315 | CC(C)(C)C(=O)NCC(=O)N1CCCC[C@H]1CCO |
117,786,809 | O=C(NCC[C@H](NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1)C(=O)O)C(=O)Nc1cccc(-n2ccnc2)c1 |
160,275,365 | Cc1ccc(C)c(-c2cnc(NC(=O)c3ccncc3F)cn2)c1.O=C=O |
90,277,037 | CCOC(=O)C(=O)C(C)C(=O)c1cc(OC)ccc1OC |
137,355,787 | CC(C)(C)C(=O)N1OCCC1c1ccccc1 |
51,468,305 | CC(C)N(C)S(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)NCC2CCCCC2)c1 |
71,751,449 | CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CCl)COC(=O)CCCCCCCCCCCCCCC |
139,731,767 | Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.c1cc[n+](OC2CCCCC2)cc1 |
16,292,869 | O=C(CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O)Nc1c(F)cccc1F |
45,915,480 | CCCN(CCC)S(=O)(=O)c1c(C)nn(CC(=O)NCCOc2cccc(C)c2)c1C |
131,978,444 | O=C(Nc1cc(O)ccc1O)Nc1cc(O)ccc1O |
148,587,090 | Cc1cc(Oc2ccc(F)cc2)ccc1-c1nccc2cc(S(=O)(=O)Cc3ccncn3)ccc12 |
87,348,212 | N#C/N=C(\N1CCCC1)N1CC[C@H](C(=O)N2CC[C@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1 |
70,034,849 | CS(=O)(=O)Nc1cccc([C@H](O)CNCCOc2ccc3c(c2)[nH]c2cc(C(F)(F)F)ccc23)c1 |
138,626,050 | C=C(C)c1cccc(CNCCCN)c1 |
71,770,774 | O=C1OCC(OCCOC(=O)c2cccc(C(F)(F)F)c2)=C1c1ccccc1 |
11,216,855 | COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5/C=C\CCCCC[C@H](NC(=O)N[C@H](CN(C)S(=O)(=O)c5ccccn5)C(C)(C)C)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1 |
142,176,168 | CCOC(=O)C/C=C(\ON)c1ccccc1 |
118,182,911 | Cc1cccc2c1NC(=O)C2CCNc1ncc(C#N)c(NC2C[C@H](O)C2(C)C)n1 |
70,685,755 | NC(=O)[C@H](CO)NC(=O)C[S+]([O-])C1c2ccccc2-c2ccccc21 |
17,968,285 | C=Cn1cc(C2=C(c3c4ccccc4nn3CCN(C)C)C(=O)NC2=O)c2ccccc21 |
95,060,699 | Nc1c(-c2nnc(SCc3ccccc3)n2C[C@@H]2CCCO2)sc2ncccc12 |
160,437,127 | Cc1ccncc1-c1cnc2n[nH]c(-c3nc4c(-c5cc(F)cc(CCS(C)(=O)=O)c5)cncc4[nH]3)c2c1.Cc1ccncc1-c1cnc2n[nH]c(-c3nc4c(-c5cc(F)cc(NCCN(C)C)c5)cncc4[nH]3)c2c1.Cc1ccncc1-c1cnc2n[nH]c(-c3nc4c(-c5ccoc5)cncc4[nH]3)c2c1.Cc1ccncc1-c1cnc2n[nH]c(-c3nc4c(-c5ccsc5)cncc4[nH]3)c2c1.Cc1ccncc1-c1cnc2n[nH]c(-c3nc4ccncc4[nH]3)c2c1 |
141,375,622 | NC(=O)N(/N=C/c1ccc([N+](=O)[O-])cc1)c1ccc(Oc2ccnc(-n3cnnn3)c2)c(F)c1 |
49,789,704 | CN1CCN(c2ccc(CNC(=O)c3ccc(-c4ccnn4C)c4ccoc34)cc2)CC1 |
58,382,476 | CCc1cnc2ncc3c(-c4ccc(C(=O)NC5CC5)cc4)[nH]n(C)c3c12 |
53,000,298 | Cc1ccc(S(=O)(=O)NCc2cccn2Cc2ccccc2)cc1C |
169,245,435 | COC1CCC(C[C@@H]2CC[C@H]([C@H](O)c3cccc(F)c3F)N2)CC1 |
169,189,148 | COc1ccc(Cc2c(Cl)cc(O[C@@H](C)C(=O)O)cc2Cl)cc1-c1ccccc1 |
20,087,067 | N=C1CCCS1 |
160,855,636 | Nc1cc(Cl)ccc1O.O=[N+]([O-])c1ccc(-c2nc3cc(Cl)ccc3o2)s1 |
154,211,908 | O=C(O)c1c2c(cc3c1CNC3)CCCC2 |
166,903,549 | CC(C)n1c(=O)oc2ccc(NN=C(C#N)C#N)cc21 |
169,580,564 | c1ccc(-c2nc(-c3ccc4ccc5c6ccccc6ccc5c4c3)nc(-c3cccc4oc5c(-c6cccc7ccccc67)cccc5c34)n2)cc1 |
163,484,406 | CCCCC(=O)OCC.CCCCCOC(C)=O.O=Cc1ccccc1 |
140,071,052 | CCCCCCCCCCCCC(CCCCCCCCCCCC)(CCCCCCCCCCCC)[NH+](C)[O-] |
164,791,170 | [C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1CCC(CSC(C)=O)CC1 |
125,656,441 | O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 |
53,282,099 | CNC(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O |
68,003,539 | CCCC(=Cc1ccccc1)C(OC(C)=O)OC(C)=O |
121,416,349 | CCn1ncc2cc(Cl)nc(CC(O)COCC(N)c3ccc(OC)c(F)c3)c21 |
16,442,378 | CCOC(=O)c1c(NC(=O)Cn2nc(C)n(N)c2=S)sc2c1CCCC2 |
159,419,767 | CC(C)(C)OC(=O)NC12CC1CN(c1ccc([N+](=O)[O-])nc1)C2.CC(C)(C)OC(=O)NC12CNCC1C2.O=[N+]([O-])c1ccc(Br)cn1 |
92,150,880 | Cc1cccc(N2C[C@H]3C[C@@H]4C=C[C@@]3(C2)O4)c1 |
88,706,108 | CCCCCCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(C)CS[C@H]12)c1csc(NC=O)n1 |
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