CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
87,739,533 | CCCCn1c(=O)c([N+](=O)[O-])c(-c2cnn(-c3ccccc3)c2)n(CCOC)c1=O |
54,019,938 | C#CC(OC(=O)C1C(C=CC)C1(C)C)C(=CC1CCC=CO1)CC |
40,191,696 | COc1ccc(C(N)=O)c(O[C@@H](C)C(=O)N[C@H]2CCCc3ccccc32)c1 |
167,301,726 | CC(C)(O)Cc1c[nH]c2ncnc(N[C@@H]3CCCN(C(=O)/C=C/CC4CCC4)C3)c12 |
137,250,120 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21 |
88,221,922 | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NCl |
54,511,762 | CCC(C(=O)O)C(=O)C(F)(F)C(F)(F)F |
166,063,457 | O=C1c2ccccc2OC2=c3ccccc3=CCN12 |
156,727,424 | C=CC.CC=O.CCCCCc1cc(C)c(C2C=C(C)CCC2)c(CSCC2=C(C)N3C(=O)CC3C2)c1 |
117,889,326 | CC(C)(C)OC(=O)Nc1ccc(N)c(NCc2ccccc2)c1 |
92,735,860 | CCCCn1c([C@H]2CCCN2C(C)=O)nc2ccccc21 |
167,262,925 | C1=CC2C(CC1)C1=C(CCCC1)N2c1ccc(-c2ccc(N(c3ccccc3)C3CC=CCC3)cc2)cc1 |
55,250,614 | O=C(O)C(CC1CCCC1)C(=O)O |
21,057,649 | CC1OC(OC2C(C)OCC(O)C2O)C(O)C(O)C1O |
146,575,344 | Cc1cc(-c2[nH]c3ccc(C4CCN(C(=O)C5CCN(C(=O)O)CC5)CC4)cc3c2C(C)C)cc(C)n1 |
121,268,926 | Nc1ncc(-c2ncccn2)cc1-c1cc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2s1 |
137,172,588 | COc1cc(/C=N\NC(=O)c2ccc(Br)cc2)c(O)c([N+](=O)[O-])c1 |
130,271,894 | C=CCCCC[C@](C)(N)C(=O)N[C@H](C=O)Cc1ccccc1 |
88,819,982 | COP(=O)(O)C1=C(C)CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12 |
88,585,002 | CCCCCCCCN(CCCCCCCC)CCCCCCCC.c1ccc([S+](c2ccccc2)c2ccccc2)cc1 |
23,148,792 | CCCCCCCCCCCCCCC(CCCCCCCCCCCC)CC(=O)Oc1ccccc1 |
168,173,209 | Cc1nonc1C(=O)N[C@@H](COC(C)(C)C(F)(F)F)c1nc2ccc([C@@H](C3CC3)N3C[C@@H](CC(F)(F)F)NC3=O)cc2[nH]1 |
69,646,232 | COCCCCOc1ccccc1C(=O)NC[C@H](C[C@H](N)[C@@H](O)C[C@@H](C(=O)NCC(C)(C)N1CCOCC1)C(C)C)C(C)C |
143,677,506 | C=C/N=C(\NOC)c1ccccc1-c1ccc(CN2C(=C)C(c3ccc(CC(N)NC)cc3)=C(N)N=C2CCC)c(F)c1 |
69,313,651 | CC(C)Oc1cc(CO)cc(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1 |
70,019,292 | C[C@]12C[C@H](c3ccc(OCCCCCCl)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O |
89,402,324 | CC(C)C(C)(C)CNC(=O)NCCCC(=O)O |
157,555,898 | Cc1cc(=O)oc2cc(OCc3ccc(CC(=O)OCc4cccc5ccccc45)cc3)ccc12 |
164,750,008 | CC(C)Cc1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)ncc1[Ge](C)(C)C.[Ir].c1ccc(-c2cccc3c2oc2ccccc23)nc1 |
88,700,483 | CCCCCCC(CC)C[P+](=O)O |
125,125,208 | CC[C@@H]1O[C@H]([C@@H]2CC[C@](O)([C@]3(C)CC[C@H]([C@H](C)[C@]4(O)CC[C@H](C)[C@H](C[C@]5(O)O[C@H]([C@H](C)[C@H](O)C[C@@H]6CC[C@H](C)[C@H]([C@H](C)C(=O)O)O6)CC[C@H]5C)O4)O3)O2)CC[C@@]1(C)O |
161,095,208 | Cc1cc(F)cc(C)c1N1CCC(=O)C12CCN(C(=O)c1cc(-c3cccnc3)n(-c3ccc(C(F)(F)F)c(F)c3)n1)CC2.O=C(c1cc(-c2cccnc2)n(-c2cc(F)c(C(F)(F)F)c(F)c2)n1)N1CCC2(CC1)C(=O)CCN2c1ccc(F)cc1.O=C(c1cc(-c2cccnc2)n(-c2cc(F)c(F)c(F)c2)n1)N1CCC2(CC1)C(=O)CCN2c1ccc(F)c(F)c1.O=C(c1cc(-c2cccnc2)n(-c2cc(F)c(F)c(F)c2)n1)N1CCC2(CC1)C(=O)CCN2c1ccc(F)cc1.O=... |
154,934,390 | CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(CC2CC2)CCC3)cc1 |
89,969,801 | C[C@]12CCC3C(CC[C@H]4C[C@H](O)[C@@H](N5CCN(C(=O)[C@@H]6CCCN6C(=O)c6ccc7ccccc7c6)CC5)C[C@]34C)C1CC[C@@]2(O)C#C[Si](C)(C)C |
52,927,223 | CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC[C@@H](O)CO |
100,154,034 | C[C@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 |
88,120,685 | C#CCn1ccc(=O)n(C(=O)c2ccccc2)c1=O |
24,219,661 | CCn1cc(-c2nnc(SCC(=O)Nc3ccccc3C)o2)cn1 |
90,387,987 | CC1(C)OB(c2cc(NCCN3CCOCC3)nc3ccccc23)OC1(C)C |
118,545,704 | c1ccc2c(c1)sc1c2ccc2ccc3c4ccccc4n(-c4ccc(-c5cn6ccccc6n5)cc4)c3c21 |
139,416,495 | CC1(C)C[C@H](CCCC#Cc2ccc(S(N)(=O)=O)nc2)CN1C(=O)O |
57,010,829 | N[C@H](CO)CCCSCc1ccccc1 |
124,320,055 | COc1cccc([C@@H]2Nc3ccc(C(F)(F)F)cc3[C@H]3C=CC[C@H]32)c1OC |
17,393,107 | CCC1CCCCN1C(=O)CSc1nc(C)cc(C)c1C#N |
129,707,271 | O=C(C=Cc1ccccc1N=C=S)c1ccccc1 |
90,084,691 | NC1=CC=CC2=C(N)c3ccccc3N3CC123 |
53,611,729 | O=S(=O)(Cc1ccccc1)NCCNCc1ccc2c(c1)CCO2 |
155,164,743 | C=C1NC(C)=CC(C)=C1CNC(=C)c1cc(-c2ccc3c(c2)C(N2CCCCC2)CC3)cc(N(CC)C2CCCCC2)c1C |
153,362,189 | CCOc1cc(-c2cc(N(C)CC(C)(C)COC)c3[nH]c(-c4cnc(N5C[C@@H](C)N(CCC(=O)O)[C@@H](C)C5)cn4)nc3n2)cc(C(F)(F)F)n1 |
155,751,500 | C#Cc1cnn(CC(=O)C2CCCC3C4CCC5CCC(C)CCC5(C)C4CCC23C)c1.CC |
156,763,479 | OC(CC(F)(F)C(F)(F)C(F)(F)F)c1cccc(F)c1 |
168,950,971 | C[C@@H](NC(=O)CO)c1ccc(C(=O)CSc2nc3cnc(C(F)(F)F)cc3o2)s1 |
95,798,849 | CCN1CCN(c2ncc(-c3cc(C)no3)c(-c3ccc(C)nc3)n2)CC1 |
158,506,399 | O=[P+](O)O.OCCOCCC(CCl)CCCl |
125,050,311 | CCOc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1 |
12,257,201 | O=Cc1cc2cc(C(=O)O)[nH]c2s1 |
7,264,443 | C=CCSc1nc2ccccc2c(=O)n1-c1ccc(OC)c(Cl)c1 |
136,445,428 | CCn1nc(-c2ccccc2O)c([N+](=O)[O-])c1C |
169,640,972 | CCC[C@H](NC(=O)C1CC[C@H]1c1ccc(C(=O)NCc2ccccc2)cc1)C(=O)O |
129,017,680 | CN(/C=C\C1CO1)C1CC[C@@H](OC(=O)C(O)(c2cccs2)c2cccs2)C1 |
19,765,340 | CCCc1ccc(CCc2ccc(F)nc2F)cc1 |
136,837,051 | [H]/N=C1/C(c2nc(-c3cccc(C(F)(F)F)c3)cs2)=C(O)CN1C[C@@H]1CCCO1 |
156,065,634 | O=Cc1cnc(Cl)cc1N1CC[C@H](NC(=O)O)C1 |
68,913,615 | COC(=O)C(O)CNc1ccc2c(C)noc2c1 |
97,608,614 | O=C(/C=C/C=C\c1ccccc1)C[C@@]1(O)C(=O)Nc2ccc(Cl)cc21 |
2,859,048 | CCCCc1sc(-c2c(C#N)c(N)nc3c2CCCC3)cc1[N+](=O)[O-] |
50,955,851 | CCn1ncnc1CN(Cc1sccc1C)C1CCCC1 |
46,232,961 | CC1(C)OB(c2ccc(O)c(NC(=O)COc3ccc(-c4ccccc4)cc3)c2)OC1(C)C |
67,362,134 | Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(OC[C@@](C)(O)C(C)C)n(-c2cccc(F)c2)n1 |
69,640,127 | COC(CNC(=O)C1CCNCC1)c1cc(Oc2ccc3c(c2)nc(Nc2cc(C(F)(F)F)ccc2F)n3C)ccn1 |
163,657,291 | CC1C=CC2=C(C1)N1c3ccccc3C(C)(C)c3cc(-c4ccc5c(c4)c4cc(-c6cc7c8c(c6)C(C)(C)c6cc(-c9ccc%10ccccc%10c9)ccc6N8c6ccc(-c8ccc9ccccc9c8)cc6C7(C)C)ccc4n5-c4ccccc4)cc(c31)C2(C)C |
156,680,180 | [C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccccc3c3cc4c(cc32)-c2ccccc2C4(C)C)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2cc3c(cc21)-c1ccccc1C3(C)C |
80,446,114 | COCCOCC(N)C(C)C |
92,183,092 | COc1ccc(NC(=O)Nc2nnc(N3CCCC[C@@H]3C)s2)cc1OC |
88,087,836 | CC(=O)ON/C(N)=N/c1ncc(Cl)c2ccc(-c3cccc(C#N)c3)cc12 |
144,115,577 | C=C(N)C1C(CN(CCC)CCC)CCN1C(C)c1ccccc1 |
100,633,525 | Cc1ccc([C@H](C)NS(=O)(=O)c2nnc(NC(=O)C(C)C)s2)cc1C |
161,975,664 | C.C.COOSN=C(Oc1ccccc1)Oc1ccccc1.CS(=O)(=O)N=C(N)N1CCC(CNC(=O)c2nccnc2N)(c2ccccc2)CC1.CS(=O)(=O)N=C(Oc1ccccc1)N1CCC(CNC(=O)c2nccnc2N)(c2ccccc2)CC1.Nc1nccnc1C(=O)NCC1(c2ccccc2)CCNCC1 |
92,156,741 | CC(=O)[C@@H](c1ccccc1)c1ccc(N)cc1 |
129,240,704 | N#Cc1ccc(N2C[C@H](NC(=O)CO)C[C@H](C(F)(F)F)C2)c2nccnc12 |
9,068,056 | O=C(CNC(=O)c1cc(Cl)ccn1)Nc1cccc(F)c1 |
58,329,183 | COc1ccc(Cn2c(C(C)c3cc(C)c(C)c(OC)c3)nc3c(N)ncnc32)cc1 |
60,176,284 | O=C(CCCc1nnc2ccccn12)Nc1nccs1 |
46,084,332 | COc1ccc(C(=O)N2CCN(c3ncccc3C(=O)NCc3cccs3)CC2)cc1F |
156,239,953 | CC[C@H](C(=O)O)N(S)C(=O)c1cc(Cl)ccc1Cl |
139,743,046 | FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.O=C(C[n+]1c(OCF)ccc2ccccc21)c1ccccc1 |
89,167,400 | NCCCCCCC(=O)NOCC1CCCCC1 |
144,582,237 | C#C[C@H]1C[C@@H](CO)O[C@H]1n1ccc(N)nc1=O |
56,777,233 | CC(C)(C)OC(=O)N1CCC(Nc2ccncc2[N+](=O)[O-])CC1 |
126,481,220 | C=CC(=C)NC1CC2(CCC2)C1 |
100,312,724 | CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1 |
118,630,954 | C[C@H](Nc1ncnc(N)c1C#N)c1cc2ccc(F)cn2c(=O)c1-c1ccc(F)cc1 |
19,801,933 | O=C(O)/C=C/CCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 |
130,351,810 | CCC(C)CC1(C)C(C)C2OC1(CC)O2 |
140,415,708 | COc1ccc2c3c1O[C@H]1[C@H](N(CC(C)C)C(=O)C#Cc4cccc(C)c4)CC[C@@]4(OC(C)=O)[C@@H](C2)N(C)CC[C@]314 |
143,578,875 | C.CCC1(CCNC)CCNCC1 |
19,575,087 | O=C(NCCN1CCOCC1)c1cnn2c(C(F)(F)F)cc(C3CC3)nc12 |
166,669,936 | COCCSOPC |
71,059,187 | CCN(CC)C(=O)c1cc(-c2ccc(OC)cc2)c2ccccc2c1-c1ccccc1 |
165,339,599 | O=C(O)C1OC(Oc2ccc3nc(O)ccc3c2)C(O)C(O)C1O |
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