CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
155,349,602 | COc1cc(-c2cnc3cc(C(C)(C)C#N)ccn23)cc2c1C(=O)NCC2 |
54,344,101 | CC(CC(C)(C)CC(C)(C)CC(C)(C)CC(C)(C)C)C[Si](Cl)(Cl)Cl |
157,085,617 | CCCCc1ccc(CS(=O)(=O)c2ccc(C)c(C(=O)N3CCN(c4ccccc4Cl)CC3)c2)cc1 |
167,044,363 | Cc1c(-c2ccc(N3CCc4cccc(C=O)c4C3)nc2C=O)cnn1CC1(C)CC2(C)CC(C)(C)CC(OCCN(C)C)(C1)C2 |
58,448,958 | CC/C=C\COc1cnc(C(=O)Cc2ccnc(C3(C)CC(=O)N(C)C(N)=N3)c2)cn1 |
68,093,471 | Cc1noc(C)c1Cn1ccc(NC(=O)c2scc(S)c2Cl)n1 |
70,436,250 | CSc1ccc(/C=C(\C)C2NNC(=O)CC2C)cc1 |
143,202,153 | C=C(C)CC1CC(O)OC1=O |
158,367,122 | CC(C)(C)OC(=O)N1CC[C@@H](CNc2ncc3[nH]c(=O)n(Cc4cccc(-c5cccc(F)c5)c4)c3n2)C1.CC(C)(C)OC(=O)N1CC[C@@H](CNc2ncc3[nH]c(=O)n(Cc4cccc(I)c4)c3n2)C1.O=CC(F)(F)F.O=c1[nH]c2cnc(NC[C@@H]3CCNC3)nc2n1Cc1cccc(-c2cccc(F)c2)c1.OB(O)c1cccc(F)c1 |
4,053,295 | Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(/N=N/c2ccccc2)cc1 |
69,987,189 | Cc1ccc(NC(=O)[N+]2(S(N)(=O)=O)CC3(CCNCC3)c3ccccc32)cc1 |
59,305,853 | CC(=S)ON1C(=O)c2ccccc2C1=O |
144,659,204 | C=C/C(=C\C)Nc1cccc(-c2cccc(C(C)(C)C)c2)c1O.CC |
143,073,097 | CC.CC.Cc1ccccc1.NCC(=O)O |
1,259,867 | Cc1nc(-c2ccc(C(=O)Nc3cc(Cl)ccc3Cl)cc2)cs1 |
87,797,038 | CCOc1cc(C(=O)Cl)ccc1C(C)(C)C |
72,043,531 | COc1ccc(OC(C)C)c(NC(=O)N(C)Cc2ccncc2)c1 |
54,696,747 | CCCC(C)COc1c(O)c2ccc(OCCO)cc2oc1=O |
59,164,419 | COC(=O)c1ccc(C(C)O)cc1[N+](=O)[O-] |
139,881,836 | Cc1ccc(S(=O)(=O)Nc2ccc(OCC3(C)CC(=O)c4c(C)c(O)c(C)c(C)c4O3)cc2)cc1 |
12,794,186 | CCCCC#CCC(=O)O |
44,145,055 | CCN(CCC#N)c1ccc(/N=N/c2cc(Cl)cc3c2[n+](C)nn3C)cc1 |
66,723,477 | CCCCCC(C)(C)c1nc(C(C)(C)C)[nH]c1C(C)CC |
169,126,629 | [CH]C(C)(C=C)CN(C)C.[U] |
20,730,792 | Cc1c(O)cc(O)c(C2C(O)C(c3c(O)cc(O)c(C)c3O)C2O)c1O |
87,492,596 | OCc1ccccc1.[Cl-].[Cl-].[Ti+3].[c-]1ccccc1C1=CC=CC1 |
130,363,757 | Nc1ncnn2c(-c3cccc(C(=O)Nc4nn[nH]n4)c3)cc(-c3ccnn3C3CCCCC3)c12 |
89,704,207 | NNCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O |
161,363,335 | CC.CC.CC.CC.CCC.CCC.CCC.CCC.Cc1ccccc1.c1ccccc1 |
44,547,511 | CNc1ccc(-c2cc(-c3ccc(OCCOC)cc3)n[nH]2)cc1 |
95,276,987 | C[C@@H](NCc1cn[nH]c1-c1ccc2c(c1)OCO2)[C@H](C)n1cccn1 |
161,605,632 | C#CCCC(=O)/C(=N\CC)NCCCN(C)C.C#CCCC(=O)O.C#CCCC(=O)ON1C(=O)CC(SCCCCCCC)C1=O.CCCCCCCSC1CC(=O)N(O)C1=O.CCN=C=NCCCN(C)C |
132,160,956 | NCc1ccc(C(=O)N(CCNC(=O)CO)CCNC(=O)CO)cc1 |
40,010,629 | O=C(NCC1(c2ccccc2)CCCC1)[C@H]1CCCN(c2cnccn2)C1 |
23,567,744 | CCC(CCC(CC)(CC)CC)CCC(CC)(CC)CC |
16,778,212 | Nc1cccc(NC(=O)C2CCC2)c1 |
67,795,147 | C=CC(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)[C@]1(O)NC(C)=O |
161,190,663 | O=C(Nc1ccc2c(=O)[nH]cnc2c1)C1(c2ccc(Cl)cc2)CCNCC1.O=C(OCC1c2ccccc2-c2ccccc21)N1CCC(C(=O)Nc2ccc3c(=O)[nH]cnc3c2)(c2ccc(Cl)cc2)CC1 |
145,293,705 | C=C/C(=C\C=C/C)Cc1ccc(N)cc1.CC |
6,621,569 | Cc1ccc(Cn2c(=O)n(CCC(=O)N3CCc4ccccc4C3)c(=O)c3ccccc32)cc1 |
21,466,951 | Oc1ccc2nc(-c3ccc(C(F)(F)F)cc3)oc2c1 |
124,843,987 | COc1ccccc1OCCCN1CCC[C@H](N(C)C)CC1 |
53,660,806 | Cc1c[nH]c2c(OS(C)(=O)=O)cc3c(c12)C(CN=[N+]=[N-])CN3C(=O)c1cc2c([N+](=O)[O-])c(OC(=O)Nc3ccc[nH]3)ccc2[nH]1 |
125,810,502 | Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(Br)c3)C2=O)cc1C |
142,067,768 | CC.CCCNC(CCNCC1CC=C(C)CC1)CC1CC1 |
87,399,195 | CCCc1cc(CC(C)C)c(CC)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1 |
145,514,827 | CC(C)C[C@H](NC(=O)c1cc(CN2CCOCC2)on1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.COC.Cc1cc(C(=O)N[C@@H](Cc2ccccn2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)no1.Cc1ccccc1 |
160,161,368 | CC1Cc2[nH]nc(C3CCC3)c2CN1C(=O)Nc1ccc(F)c(C#N)c1.CC1Cc2[nH]nc(C3CCC3)c2CN1C(=O)Nc1ccc(F)c(F)c1.Cc1cc(NC(=O)N2Cc3c(C4CCC4)n[nH]c3CC2C)ccc1F.Cc1cccc(NC(=O)N2Cc3c(C4CCC4)n[nH]c3CC2C)c1 |
156,055,171 | COc1cc(-c2ccnn2C)ccc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(O)CO[C@H]1CCN(c2ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)c(OC)c2)[C@@H](C)C1)C(C)(C)C |
143,823,375 | C=C(N1CCCC1)C(CC)(CC)Oc1ccc(Cl)cc1C(C)C/C(C)=C/C.Cc1ccc(F)cc1C(C)c1ccc(Cl)cc1NC=O |
164,715,003 | c1ccc(-c2ccc(-c3nc(-c4cccc5c4sc4ccccc45)nc(-c4cc(-n5c6cc7ccccc7cc6c6c7ccccc7ccc65)cc5oc6cc7ccccc7cc6c45)n3)cc2)cc1 |
136,045,160 | O=c1c2ccc(NCCc3cccc(F)c3)cc2nc(-c2ccccc2O)n1CCc1cccc(F)c1 |
16,445,936 | O=C(c1ccccc1[N+](=O)[O-])N(Cc1cccc(F)c1)Cc1ccco1 |
88,517,885 | CC(C)(O)[C@H](NOCOCC(Cl)(Cl)Cl)C(=O)NC(=O)OCc1ccccc1 |
71,864,688 | NC(=O)c1ccc(COc2cc([N+](=O)[O-])ccc2Cl)cc1 |
127,512,781 | CNC(=O)NC(=O)c1ccccc1N |
157,407,072 | COP(=O)(O)OCC(O)C[C@@H](COC(=O)Nc1cc2cc(F)ccc2cn1)N(C)C(=O)CCc1cccc(F)c1Cl |
50,939,381 | O=c1c(-c2cc(Cl)cc(OC(F)(F)F)c2)c(O)[n+](Cc2cnc(Cl)s2)c2ccccn12 |
26,516,604 | Cc1ccc(CN2C[C@H](C(=O)OCC(=O)Nc3ccc(Cl)c(Cl)c3)CC2=O)cc1 |
119,049,969 | Cn1nc(-c2ccco2)cc1NC(=O)c1ccnc(OCC(F)(F)F)c1 |
17,479,568 | COc1cc(C(C)=O)ccc1OCC(=O)NNC(=O)CN1CCCc2ccccc21 |
87,734,980 | COc1ccc(C2=Nc3occc3C(N)N2Br)cc1 |
124,696,430 | Cc1ccc(CCCC(=O)N2CC[C@H](C(=O)O)C2)s1 |
44,350,579 | CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)C(O[C@H]3C[C@H](OC)[C@@H](NC(=O)CCNC(=O)CCCCCNC(=O)CCSSCCNC(=O)CCCC[C@@H]4SCC5NC(=O)NC54)[C@H](C)O3)[C@@H](C)/C=C/C=C3\COC4[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 |
153,905,571 | Cc1cc(C2(N)C=C(NCCN3CCN(C)CC3)NC(C=Cc3ccccc3)=N2)n[nH]1 |
100,216,454 | COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)[C@@H](Cc2ccccc2)C(=O)NCCCOC(C)C)cc1 |
88,038,313 | CC1(C)COc2c(CC3CCCCC3)cc([C@@]3(C)C[C@@H]3C=O)cc21 |
70,695,887 | CSc1ccccc1Nc1nc(N2CC(CN)C2)nc2c(NCC3CC3)ncnc12 |
70,634,866 | CCCSP(=NCCSc1ccccc1)(OCC)OC(=O)Nc1ccc(NC(C)=O)cc1 |
57,150,128 | COC(=O)C(N)Cc1ncc(C(c2ccccc2)(c2ccccc2)c2ccccc2C)[nH]1 |
25,619,451 | O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)NC[C@H](c1cccs1)N1CCCC1 |
140,411,286 | SC(S)(S)C1C=CCS1 |
8,892,096 | CCC(CC)NC(=O)Cc1sc(C)nc1-c1ccc(F)cc1 |
49,805,863 | CCOc1ccccc1C1OCC(=O)N1Cc1ccc(F)cc1 |
58,254,982 | CCC(=O)CN1CCC(c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C(F)(F)F)[nH]n4)n3)cc2C)CC1 |
9,798,418 | c1ccc2c(NCC3CCCCC3)c3cnn(C4CCCC4)c3nc2c1 |
99,875,249 | CC(C)(C)CC(=O)N[C@H]1CCN(c2nccs2)C1 |
126,639,619 | COc1cc2c(OC[C@@H]3NC(=O)[C@H](F)C34CC4)nccc2cc1C#N |
9,510,865 | Fc1ccccc1C1=NN(c2ccc(Cl)c(Cl)c2)[C@@H](c2ccc(Cl)cc2)C1 |
21,241,983 | CCCCCCCCOP(=O)(O)OCCCCCCCC.O=CC(=O)O |
1,870,519 | CC(C)n1c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)n[nH]c1=S |
155,084,232 | CC(C)COc1cc(F)cc(-c2ccc(C(=O)CS(=O)(=O)N3CC4CCC(C3)N4)c(N3C[C@@H](C)CC3(C)C)n2)c1 |
17,741,440 | Cc1cccc(CS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 |
90,443,709 | COC(=O)CCCN(C)CC1OC(N2C=NC3C(N)=NC=NC32)[C@@H]2OC(C)(C)O[C@H]12 |
59,453,029 | Cc1nc(-c2ncn[nH]2)ccc1-c1cnc2c(n1)N(CC1CCOCC1)C(=O)CN2 |
17,843,565 | O=C(OCCO)c1cc(O)c(C(=O)OCCO)cc1O |
141,320,225 | CC1=CC2C(C(=O)OCC(C)C)C(C(=O)OCC(C)C)C1C(C(=O)OCC(C)C)C2C(=O)OCC(C)C |
57,510,825 | CCCN(C)C(=O)c1ccc(NC(=O)N2Cc3cccnc3C2)cc1 |
8,386,395 | Cc1cc(C(=O)CSc2nnc(C3CC3)o2)c(C)n1Cc1ccccc1Cl |
122,154,084 | CCc1nc(SCCON2C(=O)c3ccccc3C2=O)n[nH]1 |
67,957,144 | CCC(=O)N[C@@H]1CC[C@H](NC(=O)c2c(C)[nH]c3c(-c4cc(C(F)(F)F)ccc4OCC4CC4)ncnc23)C[C@H]1F |
134,286,630 | CCN(C(=O)c1nn(C)c2ccccc12)C1CCC(c2n[nH]c(=O)c3ccccc23)CC1 |
152,819,040 | C=CC(=O)NC1CCCCC1CC(=O)c1ccc2cc3n(c2c1)C1(CCC1)CNC3=O |
53,328,698 | Cc1ccc(C2OOC(c3ccc(CNc4ccc(Cl)cc4)cc3)OO2)cc1 |
129,053,773 | CC(C)C1CC12OCCNC2=O |
158,627,556 | CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].... |
117,751,860 | Cc1ncc(C(=O)N2CCn3nc(OCc4ccccc4)cc3C2)cn1 |
153,815,404 | CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(C(=O)OC2CC[C@@]3(C)[C@H](C2)C(=O)C[C@@H]2[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]23)C1 |
153,599,358 | COC[C@@H]1NC(=O)[C@H](C)N(Cc2ccc(Cl)cc2Oc2ccc(-c3cncc(C4CCNCC4)c3)cc2)C(=O)C[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)CNC(=O)C[C@H](Cc2ccc(Cl)cc2)N(C)C1=O |
169,193,133 | CCOC(=O)c1cc(C(=O)O)n(N)c1 |
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