CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
169,684,504 | CCCNC(=O)Nc1cccc(S(=O)(=O)Nc2cccc(C(CC(=O)O)NC(=O)Nc3ccc(NC(=O)NCCOCCOCCOCCC(=O)NCCCCC(NC(=O)CCOCCOCCOCCNC(=O)Nc4ccc(NC(=O)NC(CC(=O)O)c5cccc(NS(=O)(=O)c6cccc(NC(=O)NCCC)c6)c5)cc4)C(=O)NCCOCCOCCOCCC(=O)NC(CC(=O)O)C(=O)N4CCCC4C(=O)NC(C(=O)N=S(C)(=O)Cc4cc5cc(c4)OC(C)CCOc4cc(F)ccc4-c4nc(ncc4F)N5)C(C)C)cc3)c2)c1 |
89,342,317 | CC(=O)NCc1nonc1/C(N)=N/c1ccc(F)c(Cl)c1 |
156,466,229 | C[C@H](NC(=O)C1C[C@@H](c2ccccc2)CCN1)C(=O)NCc1ccc(/C(N)=N/O)cc1 |
98,063,961 | CN1C[C@@H]2CC[C@@H]1CN2 |
170,638,112 | Cc1cnc2c(c1)c(C#N)c(N)n2-c1c(C)ccc(O)c1N |
154,090,812 | O=C(C1=C(N2CCCC2)CCCC1)c1ccc(OCc2ccccc2)cc1 |
156,033,761 | CCCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2C(F)(F)F)C(=O)Cc2ccsc2)cc1 |
162,518,887 | CCn1c(C(=O)OC)c2c3ccc(Cl)c(c31)-c1c(C)c(C)nn1CCCc1cc(n(CCOC)n1)CCc1cc(c3ccc(F)cc3c1)OCCC2 |
69,015,613 | NC(=O)c1cc(Br)cc(C(=O)N(CCCl)CCCl)n1 |
59,074,340 | C[C@@H](c1ccccc1)N1C[C@H](CF)[C@@H](COCc2ccccc2)C1=O |
59,572,842 | Cc1ccc2c(c1)S(=O)(=O)c1c(oc3ccc(C)cc13)N2c1cccc2c1OCCC2 |
146,525,712 | Cc1nc(N2CCC(F)(F)[C@@H](C)C2)c(C(=O)Nc2ccnc(S(N)(=O)=O)c2)cc1Cl |
29,139,025 | COc1cc2ncn(Cc3c(Cl)cccc3Cl)c(=O)c2cc1OC |
134,315,920 | CNC(=O)c1cn(Cc2ccccc2)c(-c2cc(C)c(=O)n(C)c2)n1 |
13,520,336 | COc1ccc(C(CN(C)C)C2(O)CCCCCC2)cc1 |
89,674,137 | C1=CCC(n2c3ccccc3c3cc4c5c(c32)CCc2cc3c6ccccc6n(-c6ccccc6)c3c(c2-5)CC4)C=C1 |
60,176,347 | O=c1ccc(-c2ccc(Cl)cc2)nn1CN1CCCCCC1 |
134,275,824 | CCCCC[C@H](O)c1c(/C=C/C2OC(C)(C)OC2CCCC(=O)OC)nc(C)n1C |
143,459,234 | COc1ccc(N(C)c2nc(C)nc3c2C2(C)CC2S3)cc1 |
149,627,056 | CC(C)(C)OC(=O)N[C@@H]1CN(c2nc3cc(F)c(F)cc3n2CC(=O)O)CC[C@H]1F |
59,614,346 | CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C(=O)N1CCC[C@H]1C(=O)OC |
125,908,646 | COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1 |
57,820,456 | CN1CCOC[C@@H]1c1ccc(Nc2ncc3ccn(-c4cc(F)c(CN5CCOCC5)c(F)c4)c3n2)cc1 |
154,014,494 | NC(=O)c1noc(CCc2c[nH]c3ccc(Cl)cc23)n1 |
68,145,526 | C=CCOC(=O)C=C(C)Nc1ccc(OC)c(OC)c1 |
92,163,393 | CC(=O)Nc1ccc(NC(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)cc1 |
154,271,089 | O=C=NCCCCOC(=O)C1CC=CCC1C(=O)OCCCCN=C=O |
126,710,773 | CCC(=O)N(CCc1cccc(F)c1)C(=O)N(C=O)CC(F)c1cccc(F)c1 |
66,715,434 | O=C(c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1ccc(N2CCN(C(=O)O)CC2)nc1)C1CC1 |
139,373,812 | CC(C)(C)OC(=O)NC1CN(c2nccc(C#N)n2)C1 |
89,986,852 | CC(C)(C)OC(=O)N1CCN([C@H]2CC[C@H](COc3ccc(S(C)(=O)=O)cc3F)CC2F)CC1 |
167,004,541 | CCCCNP(=O)(CP(=O)(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1)C(N)CCC |
89,810,175 | C[C@@]1(c2cc(Br)ccc2F)CC2(COC2)SC(N)=N1 |
169,321,889 | CC(C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCCN(O)N[C@@H](Cc1ccccc1)C(=O)S |
90,193,138 | COc1ccc2c(c1)Oc1cc(OCCCNC(=O)C(F)(F)F)ccc1C21OC(=O)c2ccccc21 |
11,191,529 | CCOC(=O)C(C)(C)Sc1ccc(OC/C=C(\C)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1 |
2,302,327 | Fc1ccccc1CN(C(=S)Nc1ccc(Oc2ccccc2)cc1)C1CCCCC1 |
4,338,822 | O=C(Cn1cnc2ccc(Cl)cc2c1=O)Nc1ccccc1 |
91,808,930 | CC/C(C)=N/OC(=O)Nc1ccc(Cc2ccc(NC(=O)O/N=C(\C)CC)cc2)cc1 |
5,999,282 | C/C(=N/Nc1nc(Nc2ccccc2)nc(N2CCCCC2)n1)c1cccs1 |
158,225,299 | C#Cc1cc(Cc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(OC)nc4)c4ccccc34)n2)cc(C(=O)NCCN2CCOCC2)c1 |
165,032,798 | COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CN6CCC(O)CC6)cnc5c4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1 |
158,004,247 | N#Cc1ccc(-c2cccc(-c3cc(-n4c5ccccc5c5ccccc54)nc(-n4c5ccc(C#N)cc5c5cc(C#N)ccc54)c3)n2)cc1.N#Cc1cccc(-c2cccc(-c3cc(-n4c5ccccc5c5ccccc54)nc(-n4c5ccc(C#N)cc5c5cc(C#N)ccc54)c3)n2)c1.[C-]#[N+]c1ccccc1-c1cccc(-c2cc(-n3c4ccccc4c4ccccc43)nc(-n3c4ccccc4c4cc(C#N)ccc43)c2)c1 |
43,799,395 | O=C(COC1CCCC1)c1ccccc1 |
156,139,866 | C=CC(=O)OCCCCCCCCCOc1ccc2c3ccc(OC(=O)c4ccc(COC5CCC(C(=O)Oc6ccc(OCCCCCCO)cc6)CC5)cc4)cc3c3nc4ccc(Oc5ccc(OCCOCCOC(=O)C=C)cc5)cc4nc3c2c1 |
20,432,034 | CCC(N1C(=O)c2ccccc2C1=O)[N+](C)(C)C |
154,341,810 | COc1cccc(C2=CCNC(C(=O)OC(C)(C)C)C2)c1 |
20,394,182 | O=C(OCc1ccccc1)N1CCC(O)(C(=O)O[N+]2(O)C(=O)CCC2=O)C1 |
160,937,292 | C=C1N=C(N)C(C)=CN1C.C=C1NC(=O)C(C)=CN1C.Cc1cccc2c1Nc1nc(=S)n(C)cc1O2.Cc1cn(C)c(=O)[nH]c1=O.Cc1cn(C)c(=O)[nH]c1=S.Cn1cc2c(nc1=S)Nc1c(F)c(F)c(F)c(F)c1O2 |
88,200,361 | C=CC=C(CC=C)C(=O)O |
95,636,484 | CC(C)c1noc([C@H](C)Oc2ccccc2F)n1 |
54,686,350 | C[N+](C)(C)CCO.O=C(O)c1ccccc1[O-] |
169,250,836 | Cc1[nH]c(-c2c(Oc3ccc(F)c(F)c3C)ncc(C(F)(F)F)c2C)cc(=O)c1[C@H]1CNC(=O)O1 |
29,127,168 | COCCN1C(=O)c2n[nH]c(-c3cccs3)c2[C@@H]1c1ccc(C(=O)OC)cc1 |
10,020,530 | C=Cc1cccc2c(Nc3ccc(O)cc3C)c(C(=O)CCC)cnc12 |
146,183,624 | c1ccc(-c2cccc(-c3nc(-c4ccc5c(c4)oc4ccccc45)nc(-c4cc5ccccc5o4)n3)c2)cc1 |
20,932,617 | Cc1c(C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c2ccccc2n1Cc1ccc(Cl)cc1 |
28,064,471 | O=Cc1cnc(NC[C@@H]2CCCO2)nc1 |
156,227,389 | c1ccc(N(c2cccc(-c3cccnc3)c2)c2ccc(-c3cccc4sc5ccccc5c34)c3c2c2ccccc2n3-c2ccccc2)cc1 |
87,356,134 | CN(C(=O)OC1CC(F)(F)C1(F)F)[C@]1(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CNC[C@H]1c1ccc(Cl)cc1 |
41,095,197 | C[C@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)C(=O)c1c[nH]c2ccccc12 |
156,509,978 | CCc1ccc(CN(N)/N=C(\N)c2ccc(N(O)SNCCO)cc2)cc1 |
59,178,869 | CC(C)(C)OC(=O)N1CCC(C2CCN(c3cc(-n4cncn4)ncn3)CC2)CC1 |
125,817,864 | CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(I)c1OCc1c(C)ccc2ccccc12 |
161,144,691 | CCOC(=O)N1C2CCC1CC(N1CCC3(CC[C@@H](NC(C)=O)c4ccccc43)CC1)C2.[H][H] |
5,728,773 | O=C(NC(Cc1ccccc1)C(=O)O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1 |
2,610,684 | COc1ccc2nc(SCC(=O)Nc3cccc(C#N)c3)[nH]c2c1 |
1,627,547 | Cc1cccc(NC(=O)Cn2c(O)c(/N=N/C(=O)C(=O)Nc3ccc(Br)cc3)c3ccccc32)c1 |
70,393,785 | Cc1cc(NCCCN2CCCC2=O)c2[nH]ncc2n1 |
137,066,911 | Cc1cc(NC(=S)NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc(-c2nc3ccccc3s2)c1O |
153,472,144 | c1ccc(-c2c3ccccc3c(-c3ccc(-c4c5ccccc5c(-c5ccc6sc7cc8c9ccccc9c9ccccc9c8cc7c6c5)c5ccccc45)cc3)c3ccccc23)cc1 |
17,972,222 | C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C1C=COC1 |
67,135,511 | COc1ccc(OC(C)(C)C)c(C(C)(C)C)c1 |
25,358,076 | COc1ccc([C@@H](Nc2ccc(C(N)=O)cc2[N+](=O)[O-])c2nccn2C)cc1 |
57,616,407 | Cc1cccc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cn(Cc3ccc(C(=O)OCCO)cc3)c12 |
46,786,471 | COc1ccc(C(=O)C[N+](C)(C)Cc2ncccc2OC(=O)N(C)C)cc1OC |
96,542,036 | C[C@H](NC(=O)c1ccoc1)C(=O)N1C[C@H]2OCCN(Cc3ccccc3)[C@H]2C1 |
88,264,620 | FC1=C(F)c2nc1cc1ccc(cc3[nH]c(c(F)c4nc(c2F)C(F)=C4F)c(F)c3F)[nH]1 |
159,746,421 | C=C1CCC2[C@H](CN)C([C@@]3(C)CC[C@H](C)C[C@@H]3COC(C)=O)CC[C@]12C.C=C1CCC2[C@H](CNC(=O)c3ccccc3)C([C@@]3(C)CC[C@H](C)C[C@@H]3COC(C)=O)CC[C@]12C.C=C1CCC2[C@H](CNCc3ccccc3)C([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C.C=C1CCC2[C@H](CNCc3ccccc3)C([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C |
2,436,710 | O=C(CSc1ncccc1C(=O)N[C@H]1CCCc2ccccc21)Nc1ccc2c(c1)OCO2 |
93,331,857 | CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)CC(=O)N1Cc1cccc(F)c1F |
87,567,759 | COC(=O)C(c1ccccc1F)C1(c2cn(CCCC(=O)O)nn2)C2CN1CCC2S |
46,070,965 | Cc1ccc(S(=O)(=O)Nc2cc(C)ccc2N2CCCN(Cc3cccc(OC(F)(F)F)c3)C2=O)cc1 |
142,753,017 | c1ccc(-c2cc(-c3cccc(-c4cc5ccccc5c5ccccc45)c3)c3[nH]c4ccccc4c3c2)cc1 |
154,968,120 | O=C1N(c2ccc3c(n2)c(-c2ccc(F)cc2)nn3PI)CC[C@]12CCNC2 |
16,468,001 | CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 |
2,347,550 | COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)N(C)Cc2ccccc2)c1 |
874,856 | O=C(/C=C/c1ccc(F)cc1)Nc1cccc(Br)c1 |
58,396,545 | CCc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3cc(C(=O)N4CCN(C)CC4)cc(C(F)(F)F)c3)cc2C)n1 |
71,209,116 | Cc1ccc(-c2c(C(OC(C)(C)C)C(=O)O)c(C)nc3c2ccn3Cc2ccc(F)cc2)c(F)c1 |
92,199,721 | COc1ccc(NC(=S)N[C@H](NC(=O)N(C)C)C(Cl)(Cl)Cl)cc1 |
67,147,091 | CC(C)(C)OC(=O)N1CCc2nc(-c3ccccc3)cc(NC3CCNCC3)c2C1=O |
70,548,160 | CCCCCCCCC=CCCCCC1CCC(=O)N1 |
2,470,775 | CCOc1ccc(C(=O)[C@@H](C)Sc2nnnn2-c2ccc(O)cc2)cc1 |
3,845,864 | COC(=O)c1ccc2nc(-c3cccc(N)c3)cn2c1 |
139,574,400 | CCCCNC1=C(OC2C=CC=CC2)CC(C(=O)O)=C1 |
102,506,267 | CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)[C@H](O)[C@@H]21 |
121,418,591 | CC1(Oc2ccc(Cl)cc2)CCN(CCOc2ccc(Cl)c(Cl)c2)C1 |
10,924,517 | C[Si](C)(C)OC(CC(=O)c1ccccc1)c1ccccc1 |
154,283,120 | CCCCCCCCCCCCCCCCOc1cc(C)cc(C)c1CCl |
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