CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
71,268,977 | O=c1[nH]ncc2nc(N3CCCCCC3)nc(Nc3ccc(CCCN4CCNCC4)cc3)c12 |
159,621,124 | CCCCCCCC/C=C\CCCCCCCCCC(=O)CCCCCC.CCCCCCCC/C=C\CCCCCCCCNC(=O)NCCC |
143,255,557 | CCc1c(Br)c(=O)n(-c2ccccc2)n1C.COC(=O)c1ccc(CCCC2CCCCC2)cc1 |
145,277,539 | C/C=S1/c2ccc(C(=O)NCc3cnc(-c4ccc(OCCCO)cc4)s3)cc2NC(=O)c2ccccc21 |
118,987,656 | CN1CCN(c2ccc(-c3cncc(C4=CC5=NNC(=O)C5C=C4)n3)cc2)CC1 |
134,583,703 | CN[C@@H](CC(C)C)C(=O)NC(C)C(=O)N[C@@H](CCCCNC(=O)CCC(=O)O)C(=O)C(C)C |
91,638,530 | COc1ccc(CNC(=O)C[C@@H]2NC(=O)N(CCc3c[nH]c4ccccc34)C2=O)cc1 |
79,399,844 | CCCNc1nc(Br)cs1 |
169,652,292 | CCCCCCCCCCOC(=O)CCCCCN(CCO)CCCCCCCC(O)OC(CCCCCCCC)CCCCCCCC |
21,714,793 | COc1ccc(C2c3ccccc3C(c3ccc4c(c3)OCO4)C2C(N)=O)cc1 |
97,351,601 | C[C@H](O)[C@@H]1CCN(C(=O)NCCOc2ccccc2C(C)(C)C)C1 |
137,457,921 | Cc1ccc(N/C(=N/CCCn2cncc2C)NN)cc1C |
118,083,505 | CC(=O)C1=C(OCc2ccccc2)CC2CC3Cc4c(-c5ccc(C(F)(F)F)cc5)ccc(O)c4C(O)=C3C(=O)C2C1=O |
87,718,995 | O=C(NO)c1cnc(NC2(c3ccccc3)CCC2)nc1 |
44,208,951 | CC(O)C(NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)O |
156,854,281 | NCCNC(=O)c1ccc(OC(F)(F)F)cc1NC(=O)Nc1cccc(Cl)c1 |
144,940,522 | COC1CC(CN2C(=O)N(C)[C@H](O)C23CCN(C(=O)[C@H](NC(=O)C2=CC(C(F)(F)F)=CCC2F)C(C)C)CC3)C1 |
87,083,089 | CC1C[C@H](c2cc3[nH]c(C4CCCN4C(=O)C(NC(=O)O)C4CCOCC4)nc3cc2F)N(c2cc(F)c(N3CCN(c4c(F)cccc4F)CC3)c(F)c2)[C@]1(C)c1cc2[nH]c(C3CCCN3C(=O)[C@@H](NC(=O)O)C3CCOCC3)nc2cc1F |
163,257,827 | CC.Nc1ccccc1.ONC1CNC1.[H][H].[H][H] |
137,349,659 | Nc1nc(N)c(CCC[C@@H](c2ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cc2)C(O)(O)C(F)(F)F)c(=O)[nH]1 |
160,152,531 | C[C@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)CN |
134,231,915 | CCOC(=O)CC1C(=O)N(C2CCN(C3c4cccc5cccc(c45)[C@H]3C)CC2)c2ccccc21 |
21,474,432 | Cn1ccc(=O)c(OCc2ccccc2)c1C(OC1CCCCO1)c1cccnc1 |
154,602,564 | CC1(C)c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccc6oc7ccccc7c6c5)n4)c3)ccc2-c2ccc3oc4ccccc4c3c21 |
97,463,265 | CN(C)CCNC(=O)[C@H]1CN(Cc2nccs2)Cc2ccnn2C1 |
162,448,865 | CC(C)(C)c1cc(Oc2ccc3c4cc(C(C)(C)c5ccccc5)ccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(N2[CH]N(c3cccc(C(C)(C)c4ccccc4)c3)C=C2)c1.[Pt] |
126,058,884 | COc1cc(C)c(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)cc1C(C)C |
33,318,338 | Cc1cc(NC(=O)c2ccco2)sc1C(=O)N(C)[C@@H](C)c1ccc(-n2cncn2)cc1 |
170,593,645 | Cn1cc2c(F)cc(-c3cc(F)c4nc(C5CCNCC5)cn4c3)cc2n1 |
140,186,576 | CC(=O)OCC(=O)NCc1c(I)c(C(=O)Cl)c(I)c(C(=O)Cl)c1I |
30,233,493 | Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(F)cc2)cc1 |
54,196,676 | CC(C)C=C(CC(C)C)C(=O)O |
52,932,271 | COc1ccc(-c2cccc3c2-c2nc(N)nc(-c4ccccc4)c2C3=O)cc1 |
66,995,317 | NC(=O)c1ccc(-c2ccc3ncn(Cc4ccc5ncccc5c4)c3n2)cc1Cl |
129,612,599 | Cc1nc(N)sc1CC(=O)N(C)C[C@@H]1CCCO1 |
148,584,927 | CCCCCCCCCCCCCC(=O)NCC(=O)CC(Cc1cnc[nH]1)C(=O)O |
155,303,632 | c1ccc2cc(N(c3ccc(-c4ccc5ccc6ccccc6c5c4)cc3)c3cc4ccccc4c4ccccc34)ccc2c1 |
7,553,258 | Cc1cc(NC[C@@H]2CCCO2)n2nc(C)c(-c3ccccc3Cl)c2n1 |
2,014,123 | CCOC(=O)N1CCN(CC(=O)Nc2cc3c(cc2C(C)=O)OCO3)CC1 |
156,710,377 | CC(C)(C)OC(=O)N1CCN(C(=O)C(C)(C)Oc2cccc(N3CCC[C@@H](C(=O)N(Cc4ccc(Br)c(C(F)(F)F)c4)C4CC4)C3)c2)CC1 |
118,595,843 | CCCCC[C@@H](CC)CCN |
154,647,812 | Cc1c(N)cc(F)cc1Nc1ccc(F)c(F)c1 |
53,322,550 | O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 |
97,599,557 | O=C(Nc1ccccc1F)N1CCCCC[C@H]1C[C@H](O)c1ccco1 |
98,324,607 | Cc1ccc(NC(=O)Nc2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)NC[C@@H]3CCCO3)c2)c(C)c1 |
90,698,110 | CC.Cc1ccc(C)c(Cc2ccccc2)c1 |
88,198,422 | C=CCOC(=O)CNCP(=O)(O)O |
96,105,937 | NC(=O)[C@H]1CCC[C@H]1NC(=O)Nc1ccccc1C(F)(F)F |
59,246,621 | Cc1c(C)c(C)c(-c2c(C)c(C)c(C)c3c2c(C)c(C)n3C)c(C)c1C |
20,298,676 | COc1ccc(CN(CCc2ccccc2)C(=O)c2ccc(Cl)cc2)c(OCCCN2CCOCC2)c1 |
67,956,870 | Cc1[nH]c2c(-c3ccc(F)cc3OCC3CC3)ncnc2c1C(=O)N[C@@H]1CNC[C@H]1O |
164,142,532 | Brc1cccc2c1O[C@@H]1CC[C@@H]3CC3(C2)Oc2c(Br)cccc2C1 |
67,971,268 | CCOc1ccc(Br)c(C#N)c1 |
56,649,419 | COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(Cl)cc3)c-2c/c1=N\C1CCC(OC)CC1 |
170,130,667 | CN1C=C2CN(CCC2(C)C)C1 |
68,436,696 | CCOC1(OCC)O[Si](OCC)(OCC)CCC1(C)C |
45,581,935 | O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc2c(c1)CN(C(=O)c1cccs1)CC2 |
170,048,614 | Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)Cc2cc(OCC3(C)CCNCC3)no2)cc1 |
147,718,834 | C/C(=C\C1=C2CCCC2=CC1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1 |
154,109,517 | CCCCCCOC(CC)(CCCCC)C(Br)(Br)C(Br)(Br)Br |
98,298,159 | O=C(OCc1nnc(-c2ccccc2Br)o1)C1C[C@@H]2CCC[C@@H](C1)C2=O |
23,173,809 | CCCCCCCC/C=C/CCCCCCCCCCCCC(CCCCCCCCCC/C=C/CCCCCCCC)C(N)=O |
138,456,847 | CCOc1ccc(NC(=O)N(CCO)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1F |
166,927,928 | Cc1[nH]c(=O)cc(CCl)c1C |
47,001,842 | CS(=O)(=O)N1CCC(C(=O)NCCCc2ccc(Cl)cc2)CC1 |
139,641,525 | CCCCCCCCNC(=O)C(CC)c1ccc(O)c(O)c1 |
156,455,712 | C=CCOCC(=C)C(=O)OC12CC3CC(C1)CC(C(=O)OC1C4CC5C1OS(=O)(=O)C5C4)(C3)C2 |
100,729,284 | CC(C)(C)OC(=O)NCC1CCN(C(=O)C(C)(C)C2CCC(O)CC2)CC1 |
84,716,905 | NC1CCC(CC(F)F)CC1 |
74,890,127 | O=C(Oc1ccc(Sc2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)cc1)c1ccc(Cl)cc1Cl |
88,985,936 | COCCOc1cc(N)cc(-c2cn3nc(Cl)ccc3n2)c1 |
131,772,397 | CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C |
17,970,186 | CCCCCCc1cc(O)c(O)c(I)c1CCCCCC |
100,094,323 | COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H]1[C@@H]2C[C@H]3[C@H]1C(=O)O[C@H]3C2 |
144,809,490 | CCCC1CCC(OC(F)(F)C2=CC=C(c3ccc(C)cc3)C(F)(F)C2(F)F)CC1 |
88,770,880 | CCCCCCCCCCCCCCCCOC(C=C=O)CNCCN |
59,856,409 | Cc1cc(N(c2ccc(C(C)C)cc2)c2ccc(C3CCCCC3)cc2)cc2c(C)cc(N(c3ccc(C(C)C)cc3)c3ccc(C4CCCCC4)cc3)cc12 |
8,093,182 | CCCCCNC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1c[nH]c2c(CC)cccc12 |
71,940,853 | O=C(CN1CCCS1(=O)=O)NCCc1cccc2ccccc12 |
45,271,919 | O=S(=O)(Oc1ccc(Cn2ccnc2)cc1)c1ccc(Cl)cc1 |
21,215,531 | CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)cc1OC |
170,084,710 | C/C=C(\c1cc(CC)c(C(C)=C(C)C)cc1NCN)C1CCCCC1 |
46,272,672 | CCc1ccc(-c2cc3n(n2)CC(C)(C(=O)NC2CCCCCC2)N(CC)C3=O)cc1 |
123,318,858 | CCOC(=O)C(=Cc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)CC |
69,645,938 | Cc1ccc(S(=O)(=O)Nc2ccc(C)c(Nc3nccc(-c4ncccn4)n3)c2)cc1 |
126,397,149 | O=C(NC1CCCC1)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 |
165,374,196 | CC(F)(F)c1c(C(=O)Nc2cnc(-n3ncc(CO)n3)c(Cl)c2)cnn1-c1cccc2ncccc12 |
68,973,679 | COC(=O)COc1ccc(N(Cc2cc(C#N)ccc2F)C2CCN([C@H](C)CCNC(=O)c3c(C)cc[n+]([O-])c3C)CC2)cc1 |
136,717,995 | COc1ccc([C@@H](NC[C@@H]2CNc3ccnn3C2)c2ccccc2)cc1 |
145,199,666 | CC/C(=C(/c1cnc(OCCNC(C)(C)C)nc1)c1ccc2c(cnn2C2CCCCO2)c1)c1ccccc1 |
129,246,296 | O=C1CN(C(=O)O)Cc2[nH]c(-c3ccncc3)c(Nc3ccccc3)c21 |
93,851,039 | CNC(=O)[C@@H]1CCCN1C(=O)C(=O)O |
71,369,624 | [Nd].[Nd].[Pt].[Pt].[Pt].[Pt].[Pt].[Pt].[Pt] |
122,643,556 | CCn1c(C(=O)NCC(F)(F)I)nc2c(N3CCC4(CC3)C(=O)Nc3ccccc34)ncnc21 |
136,718,377 | CCOC(=O)C1=C(C)Nc2nc(C)nn2[C@@H]1c1cccnc1 |
145,953,183 | Fc1cnc2nc1Nc1cccc(c1)Nc1ncc(Cl)c(n1)Nc1cccc(c1)N2 |
161,442,409 | CC(C)=CCC/C(C)=C/CC/C(C)=C\CC(C)C.CC(C)CCCC(C)CCC(C)C |
170,135,191 | C/C=C(CC)\C(=C/C)Nc1ccccc1CC |
91,650,371 | Cc1nn(-c2ccccc2F)c(C)c1CC(=O)N(C)CC1(O)CCOCC1 |
59,992,490 | O=C(NN1C(=O)CCN(c2ccccc2)C1=O)c1cc2cc(F)ccc2[nH]1 |
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