CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
66,958,199 | CC(C1CCCCC1C(=O)OC(C)(C)C)C1(C(C)C2CCCCC2C(=O)OC(C)(C)C)c2ccccc2-c2ccccc21 |
161,717,217 | C=C.C=CC.[Y] |
2,209,324 | O=S(=O)(c1ccc(NC(=S)NCc2ccco2)cc1)N1CCCC1 |
155,125,166 | CCCCC(Cc1cccc(OC)c1)NC(=O)c1ccc(NC(=O)O)cc1 |
142,793,296 | O=C=Nc1cn(C(=O)O)c2cc(Br)ccc12 |
163,460,896 | C1=C(c2ccccc2)CCC(c2c3ccccc3c(C3=CC=C4Oc5c(ccc6cc7oc8ccccc8c7cc56)C4C3)c3ccccc23)=C1 |
153,328,840 | COc1cccc(-c2cccc3c2OC(CNC(=O)c2ccc(CCN4CCN(C)CC4)o2)CO3)n1 |
1,901,314 | CCCCn1c(NC(=O)c2ccc(Br)o2)c(C(=O)OCC)c2nc3ccccc3nc21 |
153,547,340 | CNc1nccc(-c2cccnc2Oc2cc(F)c(NS(=O)(=O)Cc3ccc(Cl)cc3)c(F)c2F)n1.FC1CCCNC1 |
97,266,671 | C[C@@H](C(=O)Nc1nn[nH]n1)c1ccc(C[C@H]2CCCC2=O)cc1 |
89,142,314 | CCCNc1ncc(CC)cn1 |
11,864,166 | CCO[P@@](=O)(CC#N)c1ccccc1 |
158,278,031 | CC.COCc1ccc([N+](=O)[O-])cc1 |
92,866,157 | CCOc1cc(CNC(=O)[C@@H]2CCCN(c3ncnc4oc(C)c(C)c34)C2)cc(OCC)c1OCC |
53,316,692 | Cc1ccc2oc(=O)c(CC(CCc3cccc(OCCN4CCCCC4)c3)C(=O)NO)cc2c1 |
41,081,982 | C=CCn1c(S[C@H](C)C(=O)c2c(C)[nH]c3ccccc23)nnc1-c1ccccc1OC |
67,380,313 | Cn1cc(-n2ccc(=O)c(Cc3cccc(-c4ncc(OCc5ccccn5)cn4)c3)n2)cn1 |
156,944,069 | CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC |
141,521,856 | COC(=O)C(=Cc1ccco1)CCc1ccccc1 |
97,427,009 | O=C(N1CCC[C@@H](c2nnc(-c3ccsc3)o2)C1)C1(c2cccs2)CCCC1 |
67,051,362 | NC(=O)c1ccc(CN(c2nccc(-c3cccnc3)n2)c2ccccc2N)cc1 |
10,068,306 | O=C(NN1C(c2ccccc2)=NOC12CCCC2)C(F)(F)C(F)(F)Cl |
91,025,253 | CCC(C)(C)C1CCN1c1ccc(C#N)cc1 |
7,823,733 | CNS(=O)(=O)c1cc(C(=O)OCC(=O)NC[C@@H]2CCCO2)ccc1Cl |
130,410,688 | COc1cccc2c1C(=O)c1ccc(C)cc1SC2 |
15,263,205 | COC(=O)C1(C(=O)OC)SC12c1ccccc1Sc1ccccc12 |
22,489,794 | Cc1cc(NC(=O)C23CC4C[C@@H](CC[C@H](C4)C2)C3)no1 |
129,243,332 | CCOC(=O)C(C)(c1cnn(CC(C)(C)C(=O)OC)c1)C(C#N)C#N |
157,172,419 | CCCc1c(OCCCOc2ccc(C(=O)O)c(O)c2)ccc(C(C)=O)c1O.COC(=O)c1ccc(O)cc1O |
118,613,731 | CCOCCCN(Cc1ccccc1)C(=O)c1[nH]c(=O)c(Br)cc1C |
154,593,545 | Cc1cc2c3c(c1)-c1c4c(cc5c6c(cc(c15)B3c1cc3c(c5cc7c(c-2c15)C(C)(C)c1ccccc1-7)C(C)(C)c1ccccc1-3)-c1ccccc1C6(C)C)-c1ccccc1C4(C)C |
87,442,096 | CCC(CCCOc1c(C(C)(C)C)cc(CCc2cc(C(C)(C)C)c(OCCCC(CC)C3CO3)c(C(C)(C)C)c2)cc1C(C)(C)C)C1CO1 |
59,613,755 | Cc1nc2c(O)cc(-n3ccccc3=O)cn2c1C |
89,856,247 | Cc1ccc(-c2cccc(COc3ccc(C4CC(=O)NS(=O)(=O)C4)cc3)c2)c(Cl)c1 |
129,234,056 | COCCOC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C |
140,505,849 | CC(C)[C@H]1C(O)[C@@H](C(N)=O)C(=O)[C@]2(O)C(O)[C@H]3C(=O)c4c(O)ccc(/C=C(\Cl)CO)c4C[C@]3(C)C[C@]12C |
25,133,059 | CN1CCN(c2ccc3cnn(S(=O)(=O)c4ccc5c(c4)OCCN5C)c3n2)CC1 |
54,521,038 | O=S(=O)(F)c1ccc(CCNc2ccccc2)cc1 |
45,840,046 | Cc1ccccc1OCC(=O)NCC1(N2CCCCC2)CCCCC1 |
19,707,049 | O=C(O)CC(NC(=O)OCc1ccccc1)C(=O)Cn1nnnc1-c1ccccc1-c1ccccc1 |
159,254,683 | C.COc1cc(-c2cccc(F)c2)c(Cl)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)c(F)cc21.COc1cc(-c2cccc(F)c2)c(Cl)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)c(F)cc21.COc1cc(Br)c(Cl)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)c(F)cc21.COc1cc(Br)c(Cl)cc1-n1c(=O)ccc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)c(F)cc21.O[B]Oc1cccc(F)c1.P |
154,032,510 | N#C/C(=N/Nc1cc(Cl)cc(Cl)c1)C(=O)c1ccc(CN2CCOCC2)cc1 |
100,551,218 | O=C(O)CN(c1ccc(F)c(F)c1)S(=O)(=O)c1cccs1 |
67,601,490 | CC1(C)CC(=O)c2c([nH]c(-c3ccccn3)c2-c2ncco2)C1 |
139,842,785 | COC(=O)NN=C(c1ccc(Cl)cc1)c1ccc(CS(C)(=O)=O)s1 |
20,770,636 | CC1C(=O)NCCN1c1ccc(F)cc1F |
153,729,104 | C=C(c1cc(Br)cs1)[S+]([O-])Cc1ccc(F)cc1 |
122,458,585 | O=C(O)c1ncc2c(cnn2-c2ccccc2)c1Cl |
157,300,662 | CCCCCC1CCC(c2ccc(-c3ccc(OCCCCCCOc4ccc(C(=O)C5=CC=CCC5O)c(O)c4)cc3)cc2)CC1 |
72,936,793 | Cc1nnsc1CNC(=O)c1ccc2c(c1)nc(N1CC[C@H](O)C1)n2C |
52,345,258 | C[C@@H](C(N)=O)N1CCCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 |
88,695,473 | CC(CC(N)(CCCCCN)CC(C)C(=O)O)C(=O)O |
10,686,657 | O=C(O)CCCCCO/N=C(/c1ccccc1)c1cncnc1 |
89,957,113 | c1cc(-c2ccc3cccc(-n4c5ccccc5c5ccccc54)c3c2)c2cc(-c3ccc4cccc(-n5c6ccccc6c6ccccc65)c4c3)ccc2c1 |
16,399,763 | COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)CC2)cc1 |
158,427,436 | O=C(CCC1c2ccccc2C2CCNC1C2)c1ccccc1 |
156,772,101 | CCC(=O)Nc1ccc(Nc2nc(-c3ccc(F)cc3)cs2)cc1 |
17,492,096 | Cc1nc(NC(=O)c2ccc(S(C)(=O)=O)cc2)sc1-c1ccccn1 |
58,105,572 | CCCCCCCCCCCCCNC(=O)CCNCCNCCC(=O)NCCCCCCCCCCCCC |
57,647,422 | CCCCC(CC)n1cc(-c2ncnc3[nH]ccc23)cn1 |
142,734,260 | O=C(O)CC(C(=O)O)C(CC(=O)OC(=O)CC1C(C(=O)O)CC(C(=O)O)C1C(=O)O)C(=O)O |
18,525,572 | O=C(Cn1cnc2c([nH]c3ccccc32)c1=O)N1CCC(N2CCCCC2)CC1 |
89,288,854 | CCOOCCc1ccc(-c2c(C)cc(C(CC)(CC)C3(C)C=CC(/C=C/C(O)(CC)CC)=C(C)C3)cc2C)nc1 |
88,296,830 | O=C(O)C1CCC[N+]2(N3CCC(C4CCNCC4)CC3)C(=O)c3cccc(c3)C(=O)C12 |
100,451,207 | COc1cccc(CN(C(=O)CCCOc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1 |
157,420,452 | C.CC1(C)C[C@]2(C)CN(C(=O)c3cccc(CS(=O)(=O)c4cccc(OC(F)(F)F)c4)n3)[C@](C)(C1)C2 |
88,608,040 | C=CC(Cl)OCC1CO1.C=CCc1ccccc1OCC1CO1 |
92,750,834 | COc1ccc(NC(=O)[C@@H](C)SC2=Nc3ccccc3C3=N[C@H](C(C)C)C(=O)N23)cc1 |
171,099,461 | CC.CCC(OC)C1OCC(=O)C1C |
142,881,836 | CNc1cc(F)c(N2C=CC(=O)CC2)c(F)c1 |
165,608,816 | O=C(O)COc1cccc(C2CC2)c1 |
93,171,778 | Cc1ccc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(CC2CC2)C(=O)NC(C)(C)C)c(C)c1 |
59,639,323 | CC1(C)CN([C@H]2COCC2NC(=O)O[C@@H](CC2CCCCC2)C(=O)N2CCOCC2)c2ccc(F)cc21 |
44,819,900 | CN1CCN(c2ccccc2C(=O)/C=C/c2ccc(/C=C/C(=O)O)cc2)CC1 |
21,372,274 | CC(C)OCCCNC(=O)COc1ccc(Cl)cc1 |
44,180,057 | O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCn1cc(CNC2CC2)c2cccc-3c21 |
129,186,084 | O=C(NCCCc1cn(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc12)C1CNCCN1 |
18,708,377 | CCCCn1nnc(Sc2nc(-c3ccc(Cl)cc3)cs2)n1 |
25,390,979 | Cc1nc(CSc2ccccc2C(=O)Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)no1 |
141,740,420 | COC(OC)(C(=O)c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1 |
46,701,211 | COc1cccc(/C=C/c2nc3ccccc3n2-c2ccc(C#N)nn2)c1OC1CCCC1 |
70,485,318 | Clc1ccc2[nH]ccc2c1/C=C/CC1CC(c2ccccc2)=CCN1 |
92,613,814 | C[C@@H](Oc1ccc(F)cc1)C(=O)N1CCCN(Cc2ccccn2)CC1 |
143,670,117 | CC.CCOc1cc(-c2ccc(OC)c(CN(C(=O)c3sc4c(F)ccc(F)c4c3O)C3CCC(C)CC3)c2)ccn1 |
146,480,381 | CC(C)(C)c1cnn(-c2ccccc2)c1C1CC1 |
153,410,524 | C[C@@H](C(=O)NCC(=O)NCC(CNC(=O)CNC(=O)[C@H](C)N1/C=C\N(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)(CNC(=O)CNC(=O)[C@H](C)N1/C=C\N(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)CNC(=O)CNC(=O)[C@H](C)N1CCN(CC(=O)O)/C=C\N(CC(=O)O)CCN(CC(=O)O)CC1)N1/C=C\N(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1 |
95,374,328 | COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)NCCCOC(C)C)C(=O)N23)c1 |
126,297,076 | COC(=O)[C@H](C)n1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c2ccccc21 |
22,444,674 | CCC(Cc1ccccc1)(NCCC(C)C)OC(N)=O |
46,247,406 | Cc1cc(C)c(Cn2c(=O)n(CCC(=O)NCc3ccco3)c(=O)c3ccccc32)c(C)c1 |
164,834,721 | CC(C)CCC(C(=O)O)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O |
159,922,199 | COC(=O)[C@H](CCNC(=O)C(=O)CCc1cccc(F)c1F)NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1 |
155,572,463 | Cn1ccc([S+]([O-])N2CCC(Nc3ncc4cc(C(F)F)c(=O)n(C5CC6CCC5C6)c4n3)CC2)n1 |
156,780,687 | C#CCOc1ccc(-c2cnc3c(Nc4ccc(C(=O)N[C@@H](C)CNCC(N)=O)c(CC)c4)nccn23)c(F)c1F |
18,365,030 | O=C(O)c1ccccc1Sc1ccc(OCCN2CCN(Cc3ccc(Cl)cc3)CC2)cc1 |
139,846,956 | Cc1ccc(-c2cc(F)c(C#Cc3cc(F)c4c(F)c(F)c(F)cc4c3)c(F)c2)c(F)c1 |
20,729,861 | CC(C)c1ccc2c(ccc[n+]2[O-])c1 |
68,292,252 | CC(C)(C)NCC1(O)CCN(C(=O)O)CC1 |
123,532,516 | CCCc1nc(CCC)nc(C(Cl)(Cl)Cl)n1 |
57,405,580 | O=C(c1cnn(-c2ncc(F)cn2)c1C1CCN(Cc2ccc(C(F)(F)F)nc2)CC1)N1CC(c2ccccc2)C(F)(F)C1 |
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