CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
118,594,139 | CCCC1(F)COC(C2=COC(c3ccc(CC)cc3)CC2)OC1 |
66,732,952 | CCC(=O)NC1CCC2(CC1)CC(c1cnc3c(cnn3CC)c1NC1CCCCC1)=NO2 |
169,748,252 | C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H](C(C)CN4CC(C(F)F)C4)CC[C@@H]23)C[C@@H](O)C[C@H]1O |
160,870,747 | CCC1=NOC(=O)C1.CCOC(=O)CC(=O)CC.CCc1[nH]oc(=O)c1/N=N/c1nc(C)ns1.Cc1nsc(N)n1.Cc1nsc([N+]#N)n1.NO.O=NO.[Na+].[Y] |
100,728,522 | COc1cccc2cc(C(=O)NC[C@H](OC)c3ccc(Cl)s3)c(=O)oc12 |
144,007,134 | [H]/N=c1/c(=C(\NCc2ccc(C(F)(F)F)cc2)Sc2ccccc2)c(=O)n(C)c2n1CC(CO)N=2 |
1,995,561 | O=c1[nH]c(=O)n(Cc2ccc(F)cc2)c(O)c1/C=N/CCN1CCOCC1 |
118,582,105 | CCCCN1C(=O)C(C#N)=C(C)C(/N=N/c2ccc(C)cc2)C1=O |
169,687,491 | CC(C)c1cc(-c2ccccc2C(N)=O)cc(C(C)C)c1CC(N)=O |
144,855,459 | CC.CC.COC(=O)CNC(=O)c1cccc(C#CCCCC(C)=O)c1 |
71,971,781 | O=C(OCCCn1ccccc1=O)c1ccc(-c2cscn2)cc1 |
1,161,898 | CCN(CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(OC)cc2C)[C@H]1c1cccnc1 |
164,009,295 | O=Cc1cc(Cc2ccc3c(c2)C(=O)OC3=O)ccc1C(=O)O |
69,260,673 | Cc1ccc(NC(=O)c2cccc(CC(C)C#N)c2)cc1N |
56,965,336 | Cc1c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)[nH]c2cc(Cl)ccc2c1=O |
118,560,701 | Cn1cc(C2CCC2)c2cc(CC(=O)Nc3ccn(Cc4ccc(F)c(C#N)c4)n3)ccc21 |
122,133,050 | CC(C)n1nc2c(c1NC(=O)NCC(F)(F)F)CCC2 |
168,855,164 | CC1(C)c2ccccc2-c2nc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)c3)c3ccccc3c21 |
153,409,399 | N#CC1C2CCC(C2)N1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F |
7,275,210 | COc1ccccc1NC(=O)COc1c(Cl)cc(Cl)cc1Cl |
22,557,325 | O=C(NNC(=O)C(c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl)c1ccccc1 |
155,669,207 | NC(=O)c1nc(Cl)c(-c2cccn2Cc2c(F)cccc2F)nc1N |
46,230,434 | O=C(N[C@H]1C=C[C@@H](O)CC1)OC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 |
88,498,359 | CC(C)(O)CC(O)(Cn1cncn1)/C(Cl)=C/c1ccc(Cl)cc1 |
84,220,818 | CCOc1ccc(-c2n[nH]c(-c3ccccc3N)n2)cc1OCC |
20,082,281 | CC(C)(C=O)Oc1ccc(Cl)cc1Cl |
143,163,164 | CC1CCCC(O)(CNC(=O)c2cc(-n3ncc(=O)n(CCO)c3=O)ccc2Cl)C1 |
71,382,725 | CCCCNC(=O)OC(C)COC(C)OCC |
163,293,129 | CCC(C)C1C(=O)Nc2cccc(Cl)c2CN1C(=O)N1CC(O)C1 |
144,362,749 | C=CC(=C)C.CC.CC=CC(C)(CC)C1CC=CC=C1/C(C)=N/c1ccccc1C.Cc1ccccc1 |
145,214,635 | NSc1c([S+]([O-])N2CCCC(N)C2)ccc(-c2cccc3sc(N)nc23)c1-c1nn[nH]n1 |
22,523,677 | COc1cccc(N2CCN(C(=O)c3ccc4c(c3)sc3nc(-c5ccccc5)cn34)CC2)c1 |
157,254,602 | COc1ccc(COC(=O)N2CCN(CCC(=O)c3ccc4c(c3)OC(=O)C4)CC2)cc1OC |
595,342 | CCc1cc2cccc(C)c2s1 |
154,343,016 | CCCCCCCCCCOC(=O)c1ccc(C(N)=O)cc1 |
12,455,821 | CCOC(=O)CCNCc1cccc(Cl)c1 |
121,585,761 | O=C(COc1c(F)cccc1[N+](=O)[O-])NC(=O)NC1CCCCC1 |
159,555,497 | COc1cc2c(cc1Br)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2.COc1cc2c(cc1C)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2.COc1cc2c(cc1C)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2 |
266,424 | CCCCCCc1ccc2c(c1)CC(CCCC)C2 |
165,093,114 | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CCC2=O.C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@@H]43)[C@@H]1CCC2=O |
23,019,995 | O=C(NCc1ccccc1COc1ccccc1)c1cccc(Cl)c1Cl |
89,223,613 | C=CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](O)C[C@H]1CC1=C(c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)[C@@H](C)OC)Cc2cc(F)ccc21)[C@@H](C)OC |
158,807,966 | C/C=C/C=C\C=O.CC(=O)OCc1ccc(C=O)o1.CC(C)(C=O)CO.CC(C)=CCC[C@@H](C)CC=O.CCCCCCCCCCOc1ccc(C=O)cc1.COc1cc(O)cc(OC)c1C=O.COc1ccc(C=O)c(OC)c1C.COc1ccc(C=O)cc1C.COc1ccc(C=O)cc1OCc1ccccc1.Cc1cc(C=O)oc1C.Cc1ccc(Oc2cccc(C=O)c2)cc1.O=CC1CC1.O=Cc1ccc(-c2ccc(C(F)(F)F)cc2)o1.O=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1.O=Cc1ccc2c(c1)Cc1ccccc1... |
143,043,260 | CCCC(=O)C1C(C)CCCC(C)C1(C)C |
124,557,333 | CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)O)c4)o3)c(=O)n2[C@H]1c1ccc(SC)cc1 |
91,117,175 | COc1ccc(C2(c3ccc(OC(C)=O)cc3)CC(C)CC(C)C2)cc1.[H][H] |
144,019,069 | COC(=O)c1cnn(C)c1/N=N/c1c(C)nn(C2CC(n3nc(C)c(/N=N/c4c(C(=O)OC)cnn4C)c3N)NCN2)c1N |
71,058,704 | Cc1ccc2c(c1)Oc1ccccc1N2C1CCN(C)CC1 |
142,441,909 | CCCCc1cc(CCCC)cc(-c2cc(C)cc(B3OC(C)(C)C(C)(C)O3)c2OC2CCCCO2)c1 |
70,248,089 | CCC(=O)c1ccc(OCCc2cnc(OC(=O)C(=O)Oc3ncc(CCOc4ccc(C(=O)CC)cc4)[nH]3)[nH]2)cc1 |
126,688,279 | O=C(Nc1nc2cc(N3CCCOC3=O)ccc2n1C1CC(F)(F)C1)c1cccc(C(F)(F)F)c1 |
159,132,864 | C=CCCC1CCC(OCC2CCC(C3CCC(C4C=CC(CCCC)CC4)CC3)CC2)CC1.CCCCCC1C=CC(C2CCC(C3CCC(/C=C/C4CCC(CCC)CC4)CC3)CC2)CC1.CCCCCC1C=CC(C2CCC(C3CCC(/C=C/CCC4CCC(C)CC4)CC3)CC2)CC1.CCCCCC1CCC(/C=C/C2CCC(C3CCC(OCC4C=CC(CCC)CC4)CC3)CC2)CC1.CCCCCC1CCC(C2CCC(CCC3CCC(/C=C/C4C=CC(CCC)CC4)CC3)CC2)CC1 |
53,490,244 | Nn1c(SCc2ccc(Br)cc2F)nc2ccc(Br)cc2c1=O |
28,101,676 | Cc1ncc2c(c1-c1noc(-c3cccn3C)n1)CCNC2 |
142,630,680 | N#Cc1ccc(C2=NC(O)C3(CCN(C(=O)OCc4ccccc4)CC3)C2)cc1 |
910,774 | O=C(O)c1cc(-c2ccc3ccccc3n2)nc2ccc3ccccc3c12 |
58,987,461 | C=CC[C@H](NC(=O)OC(C)(C)C)C(=O)NC(c1ccc(OCC(=O)NCC)cc1)c1ccc(OC)cc1OC |
60,044,559 | CC(CCCOS(=O)(=O)O)[C@H]1CCC2C3CC[C@H]4C[C@@H](NCCCNCCCCN)CC[C@]4(C)C3CC[C@@]21C |
166,797,429 | CC(NC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)CSSCCOC(N)=O |
123,263,079 | CCC1(CC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc4ccc5c6cc7c(cc6ccc5c4c3)C(C)(C)c3ccccc3-7)cc21 |
170,957,860 | C=C/C(=C\C=C(/C(C)CC)S(C)(=O)=O)OC.CC.C[C@H]1CCN(CC(O)c2cccc(C#N)c2)C1 |
161,297,318 | CC(=O)O/N=C(/N)c1c(F)ccc(OCc2nc(-c3ccc(Cl)cc3)ns2)c1F.CO/N=C(/N)c1c(F)ccc(OCc2nc3cc(Cl)ccc3s2)c1F.N/C(=N/O)c1c(F)ccc(OCc2nc(-c3ccc(Cl)cc3)ns2)c1F.N/C(=N/O)c1c(F)ccc(OCc2nc3cc(Cl)ccc3s2)c1F.O=c1[nH]c(-c2c(F)ccc(OCc3nc(-c4ccc(Cl)cc4)ns3)c2F)no1.[H]/N=C(\N)c1c(F)ccc(OCc2nc(-c3ccc(Cl)cc3)ns2)c1F.[H]/N=C(\N)c1c(F)ccc(OCc2nc... |
26,399,476 | CCOC(=O)N1CCN(C(=O)[C@H]2CC23CCN(Cc2ccc(COC)o2)CC3)CC1 |
6,270,231 | CCN(CC)c1ccc(/C=c2\sc3nc(-c4ccccc4)nn3c2=O)cc1 |
140,372,559 | CC(C)(C)OC(=O)C(NCCCN)(C(=O)OC(C)(C)C)C(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)C(CNCCCN)C(=O)O |
143,671,433 | C#C.C#C.C#C.C=CCCCSC(C)C.CC(=O)N1CCC[C@H]1C(=O)NC1CC1.CC(C)(C)OC(N)=O.CC=O |
161,109,813 | CC(CC(C)(C)C)C(=O)c1cccc(Cl)c1.CC(CC(C)(C)C)C(=O)c1cccc(Cl)c1.CC(CC(C)(C)C)C(=O)c1cccc(Cl)c1.CC(CC(C)(C)C)C(=O)c1cccc(Cl)c1.CC(CC(C)(C)C)C(=O)c1cccc(Cl)c1.CC(CC(C)(C)C)C(=O)c1cccc(Cl)c1.CC(CC(C)(C)C)C(=O)c1cccc(Cl)c1.C[C@@H](CC(C)(C)C)C(=O)c1cccc(Cl)c1.C[C@@H](CC(C)(C)C)C(=O)c1cccc(Cl)c1.C[C@H](CC(C)(C)C)C(=O)c1cccc(Cl... |
117,849,894 | Cc1c2c([nH]c(=O)c1C(=O)O)-c1ccc(N(C)C)cc1SCC2 |
124,370,686 | COCCN1CC=CC[C@]2(CN(Cc3nc4ccccc4n3C(C)C)CCO2)C1=O |
58,890,241 | C=CC(=O)OCCCCCCOC(=O)Oc1ccc(C(=O)O[C@H]2COC3C2OC[C@H]3OC(=O)c2ccc(C)cc2)cc1 |
141,656,352 | [C-]#[N+]c1[nH]n2c(=O)c(-c3nc4c(OC)cccc4o3)c(C(F)(F)F)nc2c1-c1ccccc1 |
4,908,334 | CCn1nc(NS(=O)(=O)c2ccc(C)cc2)c2cc3ccc(C)cc3nc21 |
118,385,132 | CCOc1ccc(S(=O)(=O)N2CCN(c3nc(C(F)(F)c4ccc(F)cc4)no3)CC2)cc1 |
50,764,380 | CCS(=O)(=O)c1ccc(OCc2cc(=O)n3oc(C)cc3n2)c(NC(=O)CCc2ccccc2)c1 |
13,488,535 | COc1cc(C)nc(NC(=S)NS(=O)(=O)c2ccccc2-c2ccccc2)n1 |
98,281,006 | O=C(O[C@H](CCCl)C(=O)c1ccc(F)cc1)c1cccc(N2C(=O)[C@H]3C[C@H](c4ccccc4)CC[C@H]3C2=O)c1 |
59,580,746 | CN(C(=O)OC(C)(C)C)c1sc(-c2cccnc2)nc1C(C)(F)F |
100,650,086 | Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCN(C)CC4)c3)CC2)cc1 |
155,634,549 | CC(C)(C)OC(=O)n1ccc2c(N[C@@H]3CCCNC3)c(Br)cnc21 |
118,137,965 | CC(C)Sc1sc(C(=O)O)c(-c2cccc(F)c2)c1C#N |
70,518,300 | CC(C)O[Si]1C=CC=C1 |
98,102,513 | CC1(C)[C@H]2CC[C@@]1(C)C(=O)[C@]2(C/C=C\c1ccccc1)[C@]1(C/C=C\c2ccccc2)C(=O)[C@@]2(C)CC[C@H]1C2(C)C |
67,605,493 | CC(O)C(N)CNCc1ccccn1 |
89,157,760 | S=C=Nc1cnccc1Cl |
13,790,678 | Cc1ccc(SCF)cc1 |
156,749,800 | COc1ccc(ON)c(S(=O)(=O)Nc2cc(Sc3ncn[nH]3)c(O)c3ccccc23)c1 |
87,757,548 | CC(C)(C)[S+]([O-])NCC(c1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(O[Si](C)(C)C(C)(C)C)c(F)c1 |
70,868,778 | Cc1ccc(NC(=O)c2ccc(C)c(C(F)(F)F)c2)cc1Nc1ncnn1-c1cc(NN2CCN(C)CC2)ncn1 |
147,656,329 | O=C(Nc1ccnc(Cl)c1)OCC(Cl)(Cl)Cl |
140,341,900 | Cc1ncc2c(c1O)C(CCCN(C)C)OC2c1ccc(Cl)cc1 |
67,532,108 | N#Cc1cc(Br)c(N)cc1F |
156,399,323 | CCCCn1[nH]c(=O)cc1-c1ccccc1 |
69,101,453 | c1ccc(C2=C(c3ccccc3-c3ccc(-c4ccc(N(c5ccccc5)c5cccc6ccccc56)cc4)cc3)N2)cc1 |
117,658,776 | COc1cc(-c2ccc(F)cc2F)cc2c(NCCCN(C)C)nc(-c3cccnc3)nc12 |
166,534,426 | O=C(O)C1=COC[C@H]2Cn3ccc4c5ccccc5nc-4c3CC12 |
76,323,777 | CO/C=C(/C(=O)OC)c1ccccc1COc1ccc2c(-c3ccc(Cl)cc3)cc(=O)oc2c1 |
100,213,244 | CCCC[C@H](C(=O)O)N1c2ccccc2C(C)=CC1(C)C |
143,240,103 | C=C(C=C(C)C)C(=O)Nc1cc(-c2ccccc2)ccc1C |
145,644,855 | [CH2-]C.[CH2-]C(C)C(C)(/C=C/C)OC(=O)c1ccc(N(C)C)cc1.[U+2] |
100,357,526 | CCCSc1nnc(NS(=O)(=O)c2ccc(OC)c(C)c2C)s1 |
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