CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
41,049,422 | COc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)Nc3ccc(C#N)cc3)CC2)cc1 |
69,005,218 | CCOC(=O)c1c(O)c2ccc(OCc3ccccc3)nc2[nH]c1=O |
95,835,167 | COCC(=O)N1CCC[C@@H]1c1cccc(Nc2nc(C)cs2)n1 |
100,746,978 | COc1cccc(-c2nnsc2C(=O)Nc2ccccc2F)c1 |
125,686,405 | COC[C@@H](C)NC(=O)C(=O)c1c(-c2ccc(F)cc2)cc2ccccn12 |
24,284,788 | O=C(CO)Nc1cc([N+](=O)[O-])ccc1O |
165,371,881 | CC(C)(C)c1cccc(CC(=O)CCl)n1 |
142,400,340 | CC(C)Oc1ccccc1CC(C)OC(=O)CN.CCC |
148,660,946 | CC(C)C(CO)CC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1F |
125,064,816 | CCCC[C@@H](CC)CNC(=O)[C@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O |
67,657,361 | NCC(=O)N1C(C(=O)O)CC(NC(=O)OCc2ccccc2)C1c1ccccc1 |
1,738,485 | O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C\c1cc(Cl)ccc1OCc1ccccc1F |
727,865 | O=C(NCc1ccccc1Cl)Nc1cccc(Cl)c1 |
124,158,574 | C=CC(=O)NC(CCC(=O)O)(CCC(=O)O)C(C)C(=O)O |
59,307,098 | c1ccc(-c2ccccc2-c2ccc3[nH]c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4c3c2)cc1 |
91,604,574 | [C-]#[N+]c1c(CC2C(CC(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[nH]n2c1OC(=O)N1CCOCC1.[C-]#[N+]c1c(CC2C(CC(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3cc(C)c(C)cc3C)[nH]n2c1OC(=O)N1CCOCC1.[C-]#[N+]c1c(CC2C(CC(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3cc(C)cc(C)c3)[nH]n2c1OC(=O)N1CCOCC1.[C-]#[N+]c1c(CC2C(CC(C)C)CC(C)CC2C(C)(C)C)c2nc(... |
90,323,110 | CCCCOc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)[C@]1(C[C@H]1COC)CN(C(C)C)C2=O |
126,141,733 | CCc1cccc2c(/C=C3\SC(=O)N(CC(=O)c4ccccc4)C3=O)cn(Cc3ccccc3F)c12 |
22,730,875 | COC(=O)c1ccc(-c2ccc3sc(C=O)c(C)c3c2)cc1 |
135,895,972 | COc1ccccc1[C@H]1[C@@H](C#N)C(=O)Nc2nc3ccccc3n21 |
152,163,696 | CN(N)c1ccccc1C/C=C/CO |
117,640,368 | N#CCCCOS |
160,027,296 | CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2c(=O)cc(C)c3ccccc32)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2cc(C#N)c(C(F)(F)F)n2)Cc2cc(F)cc(F)c2)ccc1F.COCc1cn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(C)=O)c2)nc1C(F)(F)F.COc1nc2c(cc1C)CC=C2CC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cccc(C(C)=O)c1 |
712,462 | O=C(CC[C@@H]1CCCCC1=O)c1ccccc1 |
88,442,271 | C=CC(N)OP(N)(=O)O |
54,268,135 | CC(C)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O |
169,874,673 | CCn1ncc2ccc(C3C[C@@H]3c3cc(-c4cnc(C)nc4OC)nn4c(F)cnc34)nc21 |
36,847,682 | Cc1cc2ccccc2n1CC(=O)NNC(=S)NCc1ccccc1 |
156,833,538 | Cc1c(C(=O)O)n2c3ccc(Cl)c(c13)-c1c(nn(C)c1C)CSCc1cc(n(C)n1)CCc1cc(c3c(F)cccc3c1)OCCC2 |
87,517,475 | CCOC(=O)C(C(=O)O)=C(CC)CC |
94,665,583 | CC(C)[C@@H](C)NC(=O)[C@H]1COc2ccccc2O1 |
163,551,777 | CC(C)(C)OCCN.CC(C)(C)OCCO |
139,513,691 | CCC1CC(CCN2CC(C(=O)OC)CC2=O)CC(CCN2CC(C(=O)OC)CC2=O)C1 |
125,503,773 | C=C1c2ccccc2CC[C@@]1(C)c1cccnc1 |
146,430,794 | Nc1nccn2c(C3CCCN3CN3CCCC3c3nc(Br)c4c(N)nccn34)nc(Br)c12 |
70,360,660 | CC(C)Cc1cc2c(c(C(=O)N[C@H](C)c3ccccc3)c1)[C@@H]1C[C@@H]3NCCC[C@@H]3C(=O)N1CC2 |
45,868,977 | O=C(NCc1ccccc1)NC1(C(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)CCCC1 |
156,846,324 | CCn1c2ccc(C(=O)/C(=N/OC(C)=O)c3cc(C)ccc3C)cc2c2cc(C(=O)c3ccc(OC(C)=O)cc3)ccc21 |
170,126,193 | O=C(NSc1cc2n(n1)CCOC2)Nc1c(-c2ccn3nccc3c2)ccc2c1CCC2 |
155,268,239 | Cc1cc(N)cc(C)c1Cc1ccc2[nH]c(=O)cc(C(C)C)c2c1 |
68,864,734 | [H]/N=C(/c1ccc(C2=NOC(C(N)=O)C2)c(N(C)CCOC)c1)N(C)C |
160,930,918 | NC=C(N)CCO |
155,678,766 | Cc1cnc2ccc(-c3nc(C(=O)NC[C@@H]4CCN(C(=O)C5CC5)C4)c(N)nc3-c3ccc[nH]3)cn12 |
161,759,065 | CCCCCCCCOC(=O)/C=C/c1ccccc1.CCCCCCCOC(=O)/C=C/c1ccccc1.CCCCCCOC(=O)/C=C/c1ccccc1.COCCCCCCOC(=O)/C=C/c1ccccc1.COCCCCCOC(=O)/C=C/c1ccccc1.COCCCCOC(=O)/C=C/c1ccccc1.COCCCOC(=O)/C=C/c1ccccc1.COCCOC(=O)/C=C/c1ccccc1.COCOC(=O)/C=C/c1ccccc1 |
44,341,130 | CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2ccc3n[nH]nc3c2)CC1 |
166,833,821 | CC(=O)Nc1cc(Oc2ccc3nc(Nc4cc(C5CC5)cn(C[C@H]5CCC[C@@H]5O)c4=O)n(C)c3c2)ccn1 |
145,151,733 | CC1=C(c2ccc(-c3ccc(OCCC(C)CCOc4ccc(-c5ccc(-c6ccc(C)cc6)c(F)c5F)cc4)cc3)c(F)c2F)C=CCC1 |
69,851,385 | CNC(=O)[C@H]1CN(c2cc(F)c(C3CC(=O)C=CN3)c(F)c2)C(=O)O1 |
118,094,636 | Cc1nc2ccccc2n1-c1cc(C(=O)O)cc(Nc2ccc(C(F)(F)F)cc2)n1 |
6,913,625 | CCOC(=O)CC(SP(O)(=S)OC)C(=O)OCC |
137,212,521 | C[C@@H](CO)/N=C/c1ccccc1O |
91,668,783 | CCC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccnc(OCC4CC4)c3)C2)cc1 |
95,105,141 | COc1ccc(NC(=O)c2ccc(N3CCN[C@@H](c4ccccc4)C3)nc2)c(OC)c1 |
70,857,115 | CC(C)(C)OC(=O)NC1Nc2ccccc2NC1=O |
118,399,705 | [H]/N=C(\N)N(C#N)P1(=O)OC2CCCCC2C2CCCCC21 |
129,199,395 | C[C@@H]1CC(C#N)[C@@H](n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CO1 |
167,389,615 | Cc1cncc(N2CC3(C2)CN(c2nnc4n2-c2ccc(Cl)cc2CN(CC(F)(F)C2CC2)C4)C3)n1 |
124,434,951 | COCC[C@H](NC(=O)c1ccc2c(c1)CCO2)C(=O)O |
141,709,519 | CCCC12CC3CC(O)(C1)CC(C(=O)O)(C3)C2 |
161,611,050 | CC1(C)OB(c2ccc(Cl)c(OC3CCCCC3)c2)OC1(C)C.CCOC(=O)c1[nH]nnc1Oc1ccc(Cl)c(OC2CCCCC2)c1.CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1Oc1ccc(Cl)c(OC2CCCCC2)c1.Clc1ccc(Br)cc1OC1CCCCC1.O=C(O)c1[nH]nnc1Oc1ccc(Cl)c(OC2CCCCC2)c1.OC1CCCCC1.Oc1cc(Br)ccc1Cl.Oc1ccc(Cl)c(OC2CCCCC2)c1 |
164,970,063 | COc1ccc(S(=O)(=O)NC2CCc3cc(/C=C/C(=O)CO)ccc32)cc1 |
161,687,239 | c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5cccc(-c6nc7c8ccccc8ccc7c7ccccc67)c5)cc4)n3)cc2)cc1.c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5cccc(-c6nc7ccccc7c7ccc8ccccc8c67)c5)cc4)n3)cc2)cc1 |
169,926,738 | CCCCNc1ccc(C(C)(O)C(F)(F)F)cc1 |
169,556,019 | CC1(C)c2ccccc2-c2c(N(c3ccc4c(ccc5c6ccccc6oc45)c3)c3ccccc3-c3ccc4ccccc4c3)cccc21 |
126,592,454 | CC1(C)c2cc3c(cc2C2(C)C=CCCC12)c1ccccc1n3-c1ccc(-c2cccc3ccccc23)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1 |
144,668,459 | Nc1cc2ccc(C3CCNCC3)cc2nc1C(=O)Nc1cnccc1N1CC(N)C[C@@H](C(F)(F)F)C1 |
23,052,925 | CN1C=C2C(=CNC(N)=C2C#N)C1 |
166,596,411 | Cc1c(F)cc(-c2ccn3nc(N)nc3c2)cc1C(=O)NCC(F)(F)[C@H](O)c1ccc(F)cc1 |
141,106,377 | CN(C)CCn1nc(C(=O)O)c2c1C(=O)CCC2 |
136,200,552 | CCOC(=O)C(/C=N/CCO[Si](C)(C)C(C)(C)C)=C(\O)c1cc(I)cc(F)c1F |
71,141,316 | N#Cc1cccc(C[C@H]2NC(=O)[C@H](O)[C@@H](O)C(=O)Nc3ccc(cc3)C[C@@H](C(=O)O)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccc(-c4ccccc4)cc3)NC2=O)c1 |
92,766,018 | CCN1CCN([C@H](c2cccc(F)c2)c2c(O)cc(C)n(Cc3ccccc3)c2=O)CC1 |
138,706,770 | C=N/C=C(Cl)\C=C(/C)Nc1ncnc2ccc(-c3ccc(NC(=O)NC)cc3)cc12 |
53,557,834 | CC(C)NC(=O)c1ccc(Cl)c(NC(=O)N(C)CC(C)(C)C)c1 |
145,635,379 | CN(c1ccccc1)c1ccccc1/C(N)=C/c1c(N)c2ccccc2n1-c1cc(-c2ccccc2)cc(-c2ccccc2)n1 |
154,454,458 | NC(=O)[C@@](N)(CC1CCNCC1)S(=O)(=O)c1ccc(Oc2ccccc2)cc1 |
51,939,936 | O=C(NCC[C@@H]1CCCO1)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 |
88,920,526 | C1=Cc2ccccc2OC1.O=C1CC(=O)c2ccccc2O1.O=c1ccc2ccccc2o1 |
2,197,376 | O=C(O)c1ccc(N/C=C/C(=O)c2ccco2)cc1 |
89,624,159 | C[C@H]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(CCO)c4)c4ccccc43)cn12 |
125,120,992 | C[C@@H]1NN[C@H]([C@](C)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)[C@H]1Cl |
97,959,993 | O=C(/C=C/c1ccc(SC(F)F)cc1)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@H]2[C@@H]1c1ccc(Cl)cc1 |
95,283,575 | C[C@@H](Oc1ccc(F)c(F)c1)C(=O)N(Cc1nccn1C)C1CC1 |
67,227,690 | CC(C)(C)C[C@@H]1N[C@@H](C(=O)O)[C@@H](c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)cc(F)c12 |
138,460,913 | CN(C(=O)C1CCC(=O)NC1)c1ccccc1N |
69,606,160 | CCCCCCCCCCCCCCCC(=O)OCC1(O)COC(O)(COC(=O)CCCCCCCCCCCCCCC)CO1 |
89,020,381 | [H]/N=N/N(/C(=N/[H])c1ccc(NCCCCCN)cc1)c1ccccc1 |
144,626,508 | C=C(/C=C\C(=C)N(C)CCOC)Nc1ncc(C(F)(F)F)c(Cl)n1 |
139,858,028 | CCCCOc1ccc(CCc2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)c(F)c1 |
126,012,384 | O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1 |
7,801,214 | C=C(C)C(=O)OCCOC(=O)C1=C(N)OC(C)=C(C#N)[C@H]1c1cccc(Cl)c1 |
145,288,095 | C=C1CC2C(=O)NC(C)=C(C)C(=O)N2C1 |
87,164,688 | O=c1sc2ccc(Br)cc2cc1S(=O)(=O)CS(=O)(=O)c1cc2cc(Br)ccc2sc1=O |
155,467,127 | CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(N(c3ccc(C4CCCCC4)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)c2)cc1 |
163,800,987 | Cc1ccc(C(=O)N2C/C(=C\N3CCC(COCc4ccc(F)cc4)CC3)C(c3ccsc3)C2)cc1 |
41,078,339 | COC(=O)c1c(C)[nH]c(C(=O)O[C@@H](C)C(=O)NCc2ccco2)c1C |
90,223,529 | c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6ccn(-c7ccccc7)c6ccc5c43)n2)cc1 |
14,918,450 | CNc1cc(OC)ccc1C |
54,022,968 | CC(C)(C)OC(=O)N[C@H]1CN2C=C(Cl)C(C(=O)O)(C(C)(C)C)N2C1=O |
22,258,185 | Cc1nc(CC(=O)c2ccc(F)cc2F)[nH]c1C |
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