CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
23,106,864 | CC(C)(c1ccc(O)cc1)c1ccc(N)c(O)c1 |
20,609,410 | [CH]CCC(C)(C)[N+](=O)[O-].[Y].[Y] |
139,734,585 | Cc1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.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 |
71,417,364 | CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2)cc1F |
97,309,183 | Cc1ncccc1C(=O)N1CCC[C@H](C(=O)OC(C)(C)C)C1 |
168,228,999 | COC(=O)c1ccc(OC(F)(F)F)c(CO)c1Cl |
41,089,706 | COc1ccc([C@@H]2CCCN2C(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)c(OC)c1 |
156,245,397 | NC1CC2CCC(C1)N2c1cnc2c(-c3ccc4ncsc4c3Cl)c[nH]c2n1 |
22,398,638 | COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc(Cl)nc2ccccc12)C(F)(F)F |
135,211,475 | O=C(O)CCC1CC(=O)c2cc(N3CC[C@@H](Oc4ccc(OCCC5CC5)nc4)C3=O)ccc21 |
145,098,939 | C[C@@H](NC(O)[C@H](Cc1ccc(-c2ncc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)cn2)cc1)NC(=O)c1ccc(C(C)(C)C)s1)C(=O)O |
169,241,141 | CC[C@]1(C(N)=O)COc2c1cc([C@@H](CNC(=O)c1cc(Cl)c3nc(N)sc3c1)C(F)(F)F)nc2-c1ccc(F)cc1 |
140,047,906 | CC(O)[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21 |
99,803,776 | O=C1N[C@@H](c2cccs2)[C@@H](C(=O)c2cccnc2)[C@](O)(C(F)(F)F)N1 |
136,244,089 | O=C(O)/C=C/C(=O)N1N=C(c2c(-c3ccc(Br)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1 |
25,572,403 | C[C@H]1CSC(N(C(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)c2ccc(Cl)cc2)=N1 |
163,414,695 | C.CC/C(=C/F)CN.CC/C(=C/F)CN(C)C.CC/C(=C/F)CN(C)C |
158,488,606 | COc1ncc2c(c1C(=O)O)OB(O)CC2.O=C(O)c1c(CCc2nncs2)ccc2c1OB(O)CC2.O=C(O)c1c(OCC#CCN2CCC2)ccc2c1OB(O)CC2 |
155,663,615 | Cc1cc([N+](=O)[O-])ccc1Oc1ccc(Oc2ccc(Br)cc2)cc1 |
3,185,580 | CN(C)c1ccc(C(C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1 |
131,057,240 | COc1cc2sccc2c(F)c1S |
138,961,880 | Cc1cc(C)c(C2=NC(CN3CCC(C(=O)NCCCN4C[C@H](C)C[C@H](C)C4)CC3)C(C)O2)c(C)c1 |
161,443,849 | CC[n+]1cnn(-c2ccccc2)c1.CS(=O)(=O)NS(=O)(=O)C(F)(F)F |
67,662,243 | O=S(=O)(Nn1ncc(F)c1-c1ccccc1)c1ccccc1 |
53,439,824 | C=COCCOCCOCC(O)CSCCCC |
167,152,547 | CC1OC2Oc3[nH]c(=O)[nH]c(=O)c3SC2C(O)C1O |
121,229,129 | O=C(O)c1c(Br)cncc1I |
6,578,245 | COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]3[C@H]3c4ccccc4C=NN23)cc1 |
126,042,774 | CCOC(=O)c1ccc(COc2ccc(Cl)cc2/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1 |
137,053,977 | CC(C)(C)C1CC(c2cc(=O)[nH]c3c4c(Br)cccc4nn23)CCN1C(=O)O |
40,423,347 | C=CCSc1nnc(N2C(=O)C[C@@H](c3ccccc3Cl)C3=C2CCCC3=O)s1 |
59,100,708 | CC(C)CCOC[C@@H](C)C(=O)O |
169,248,512 | C=C(C)N(C)/N=C(\C)C(=O)Nc1nc2ccncc2[nH]1 |
157,341,697 | CN(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc2[nH]c(-c3ccc(CC(=O)[C@@H]4CCCN4C(=O)[C@@H]4CCN(Cc5ccccc5)C4)cc3)cc2c1)c1ccccc1 |
69,435,385 | NCS(=O)(=O)CCNCc1ccc(-c2cc3c(Nc4ccc(Oc5ccccc5)cc4)ncnc3cn2)o1 |
90,205,906 | COc1ccc(-c2cnc3c(c2)c(C#C[Si](C)(C)C)cn3S(=O)(=O)c2ccccc2)cn1 |
141,888,067 | C=C/C=C(N)\C=C/C.CC |
11,015,757 | COC(=O)C1=C(C)NC(C)=C(C(=O)OCOC(=O)C(C)(C)C)[C@H]1c1cccc([N+](=O)[O-])c1 |
67,579,347 | COc1ccnc2c(NS(=O)(=O)c3ccccc3)nc(-c3ncccc3C)cc12 |
89,429,462 | N#CCC(=O)NCl |
76,328,517 | CC(C)(C)OC(=O)n1cc(-c2cccc(NC(=O)c3cc[nH]c3)c2)nc1N |
170,193,647 | CN(C)S(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3ccccc3)c2)N(CC2CCO2)CC12CC2 |
16,312,753 | CCn1c(SCc2nc(-c3ccccc3Cl)no2)nc2ccccc21 |
69,727,844 | COC(=O)C1(NC(=O)O)CC(O)C1 |
88,158,289 | ONC1CCCO1 |
2,127,658 | O=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1ccc(F)cc1F |
88,449,495 | C/C(=C\CCC(C)O)C(=O)OCCCCO |
10,788,003 | CC(C)SC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O |
170,099,365 | CSc1ccnc(-c2nnco2)n1 |
90,054,994 | Cc1ccc(N)cc1-c1ccc2ncnc(N)c2c1 |
155,746,298 | NN/C(C(=O)O)=C(\N)OC1CCCCC1.c1ccc(N2CCCCC2)cc1 |
100,041,274 | C[C@@H](NC(=O)C1(c2ccccc2)CCCCC1)c1ncnn1C |
58,346,682 | OCCNCCn1cc2c(n1)CCc1c-2sc2ncnc(Nc3ccc(F)c(Cl)c3)c12 |
136,474,094 | Cn1cnc(-c2ccc(/N=C(\c3ccc(CCCN4CCCC4)cc3)c3c(O)[nH]c4ccc([N+](=O)[O-])cc34)cc2)c1 |
121,386,053 | c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5ccccc54)cc4c3-c3ccccc3-c3cccc5c6ccccc6n-4c35)n2)cc1 |
86,224,104 | O=C(O)c1cccc2c1ccc1c3ccccc3ccc21 |
170,701,289 | Cn1ccc(-c2cc(C(=O)NC3(CO)CC3)cnc2Oc2ccc(C(F)(F)F)cc2)n1 |
86,744,943 | Cc1cc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=O)c4csc(N)n4)[C@H]3SC2)n2ncc(C(N)=O)c2n1 |
137,063,761 | O=C1N/C(=N\c2ccc(Cl)cc2[N+](=O)[O-])S/C1=C/c1cccc(Cl)c1 |
22,430,573 | CCOC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)CC2)c1 |
159,869,343 | Cc1cc(S(=O)(=O)NCCc2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)cc(C(=O)O)c1C.[H][H] |
22,553,788 | CCOC(=O)C1CCN(C(=O)c2ccccc2NC(=O)C2=C(C)OCCS2)CC1 |
144,634,823 | [H]/N=C/C(C)(C)c1cc(F)c2c(=O)n(-c3c#ccc(Br)c3C=O)ccc2c1 |
88,852,867 | Cc1nc(Cl)cc(N2CCN(CCOC3CCCCO3)CC2)n1 |
129,191,925 | CS(=O)(=O)N1CCC2(CCN(I)CC2)C1 |
82,418,405 | O=C(O)Cc1nccnn1 |
53,834,622 | CCOCCC(Cl)C(=O)Nc1c(C)cccc1C |
99,950,752 | O=C(Nc1cccc(Cl)c1Cl)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 |
157,214,734 | CC(C)(C)OC(=O)NS(=O)(=O)Nc1ccc(-c2c(C#N)c3ccc(N4CCOCC4)cc3n2C2CC2)cc1.CC(C)(C)c1csc(Nc2ccc(-c3c(C#N)c4ccc(Oc5ncccn5)cc4n3C3CCC3)cc2)n1.CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4CCS(=O)(=O)CC4)cc3n2C2CCC2)cc1.CC(C)n1c(-c2ccc(NS(=O)(=O)Cc3ccc(C(F)(F)F)cc3)cc2)c(C#N)c2ccc(OC(F)F)cc21.CCCS(=O)(=O)Nc1ccc(-c2c(C#N)c3ccc(Oc4nccnc4C... |
87,547,805 | C=Cc1c2ccccc2cc2c(Cl)cccc12 |
143,855,477 | CC(C)(C)C(NC(=O)c1nn(CCCCC#N)c2ccccc12)C(=O)NC1CC[S+]([O-])C1 |
68,379,964 | Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)c4c2C(C)(C(F)(F)F)CO4)C3=O)cn1 |
46,355,471 | Cc1cc(C)c2c(=O)cc(CSCC(=O)Nc3ccc(F)cc3)[nH]c2c1 |
131,767,714 | CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCC |
169,790,028 | CC(C)(Cc1cc(Cl)cc2c1CN(C(=O)N1CC3CCC(C1)O3)CC2)[C@@H]1COCCN1C(=O)O |
158,940,855 | CC(=CC(=O)c1c(C)c(O)c(C)c(C)c1O)CCCC(C)CCCC(C)CCCC(C)C |
71,014,749 | CC=C1C(CO)OC(OC(C)(C)C)C(O)C1OC |
154,153,028 | COC(=O)CC[C@H]1CN(S(=O)(=O)c2cc(Cl)cnc2OCCOC(C)=O)c2cc(C=C(C)c3c(F)cccc3Cl)ccc2O1 |
157,254,250 | Cc1cc(C)cc([Si](c2c(C)cccc2C)([c-]2c(C)c(C)c(C)c2C)C2(C)C=CC=CC2)c1.[Cl-].[Cl-].[Cl-].[Ti+4] |
125,068,245 | Cc1cc(C)cc(N(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1 |
159,040,685 | C1CCOC1.Cl[Si](Cl)(c1ccccc1)c1ccccc1.Nc1nc2ccccc2cc1-c1ccccc1.c1ccc(-c2cc3ccccc3nc2N2[Si](c3ccccc3)(c3ccccc3)N(c3nc4ccccc4cc3-c3ccccc3)[Si]2(c2ccccc2)c2ccccc2)cc1 |
21,111,432 | CC(Oc1nc(-c2ccc(C(=O)N3CCN(C)CC3)cc2)cnc1N)c1c(Cl)cccc1Cl |
121,322,573 | C#CCC1CC(=O)C(c2c(Br)cc(C)cc2Br)C1=O |
158,994,258 | CC(C)(C)C1=Cc2cc(C(C)(C)C)cc(F)c2C1.CC(C)(C)c1cc2cc(C(C)(C)C)n(CCCO)c2cc1F.CC(C)c1cc2cc(C(C)(C)C)ccc2n1CCO.CCOC(=O)c1c(C(C)(C)C)ccc2cc[nH]c12.CCOC(=O)c1cc(C(C)(C)C)cc2c1C=CC2.CCOC(=O)c1cc2c(cc1C(C)(C)C)CC=C2.CN1CCc2ccc(C(C)(C)C)cc21.COCC(O)Cn1c(C(C)(C)C)cc2cc(C(C)(C)C)ccc21 |
156,964,472 | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC(=O)C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O |
42,565,693 | O=C1CCCN1CC(=O)N1CCC[C@@H](CCc2ccc(F)c(F)c2)C1 |
129,515,628 | O=C(N[C@H]1CS(=O)(=O)C[C@@H]1NCc1ccccc1)C(Cl)(Cl)Cl |
145,380,802 | C=Cc1oc2cc(N(c3ccccc3)c3ccc4cc5c6cc(-c7ccc(C(C)(C)C)cc7)cc7c8cc9ccc(N(c%10ccccc%10)c%10ccc%11c(c%10)oc%10ccccc%10%11)cc9cc8n(c5cc4c3)c67)ccc2c1/C=C\C.CCC#N |
131,776,915 | CCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCCCC(C)C |
140,013,977 | CCCCC(C)CCCC(C)CC(C)=O |
157,969,360 | C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(-c3cncs3)c2c(=O)n1-c1ccccc1.C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(B3OC(C)(C)C(C)(C)O3)c2c(=O)n1-c1ccccc1.C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 |
12,442,333 | CCOC(=O)c1cc(CC)sc1Nc1ccccc1N |
156,422,835 | Cc1nc(-c2nnn(C)c2CNc2nnc(CC(C)C)s2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1 |
66,915,149 | O=c1[nH]c(=O)c2c3cn(ccoccocc[nH]ccn4cc(c1=2)c1ccccc14)c1ccccc31 |
53,951,445 | CC(C)/N=C(/C=Cc1cccs1)NC#N |
153,511,353 | Fc1cc(F)cc(-c2cc(-n3c4ccccc4c4cc(-c5cccnc5-c5ccccc5)ccc43)c(C(F)(F)F)c(-n3c4ccccc4c4cc(-c5cccnc5-c5ccccc5)ccc43)c2)c1 |
67,563,276 | CC(C)(C)C(O)C#CC(=O)Oc1ccc(Oc2ccccc2)cc1 |
20,606,941 | Cc1c(C)c(C)c2c(c1C)OCOC2=O |
58,742,974 | CN(C(=O)C1CCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O |
95,290,972 | Cc1nc(C)n(C[C@@H]2CCCN2CC(=O)Nc2sccc2C#N)n1 |
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