CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
93,103,422 | C[C@H](NC(=O)C[C@H](N)c1ccccc1)[C@H]1CCCO1 |
27,520,555 | CCc1cc(C(=O)NNC(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3CC[C@H]2C3=C(C)C)cs1 |
1,159,173 | COc1ccc(Cn2nnnc2[C@@H](c2cc3c(C)cc(C)cc3[nH]c2=O)N2CCC(O)CC2)cc1 |
140,524,796 | CCC(=O)c1cn2cnc(Cc3c(OC)ccnc3OC)c2s1 |
168,859,997 | CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(NC(=O)COCCOCCOCCOCCOCCN(C)C(=O)Cc2cccc(CNC(=O)c3cc(/C=C/Cc4ccccc4)c(OC)cn3)c2)nc1-c1ccccc1)C1CCCCC1 |
89,365,740 | CC(C)=C(N)/C(=C(/C)O)S(=O)(=O)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1 |
135,411,687 | CC(C)(C)c1cc(C(=O)N/N=C/c2ccc(O)cc2O)n[nH]1 |
1,286,317 | COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 |
126,668,309 | COc1ccc2c(c1OCc1ccccc1)CC(C(=O)O)N(C(=O)C1(c3ccccc3)CC1)C2 |
135,619,657 | C=CCSc1nnc(NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)s1 |
56,963,222 | CNC(=O)CNC(=O)CCNc1cc(NCCC(=O)O)nc(-c2ccccn2)n1 |
21,282,320 | Cc1cc[n+]2c(N3CCCCC3)n3c(c2c1C(=O)[O-])NC(C)(C(C)C)C3=O |
162,173,419 | CNc1ncc(Br)c(C(=O)OC)n1.COC(=O)c1nc(SC)ncc1Br |
153,609,739 | CCCCn1nnnc1C(c1cc2ccccc2o1)N1CCN(Cc2ccccc2)CC1 |
584,781 | COc1ccc(C(=O)Cn2c(N)nc3ccccc32)cc1 |
126,042,749 | CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)n(Cc4ccc(Br)cc4)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 |
155,697,939 | [B]c1cccc(C(O)c2cc3c(cn2)CN(Sc2ccc(-c4ncco4)cc2)C3)c1 |
2,829,870 | CC(C)CCOC(=O)COc1ccc(S(=O)(=O)c2ccc(OCC(=O)OCCC(C)C)cc2)cc1 |
142,631,720 | CC[C@@H](CN(Cc1cccc(Cl)c1Cl)C(=S)Nc1cccc(Br)c1)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1 |
137,062,906 | O=[N+]([O-])c1ccc(N/N=C/c2cc(Cl)cc(I)c2O)nc1 |
69,980,461 | COC1C=C2CCC3(Cc4ccccc4C3)C(=O)C2=CC1 |
124,505,506 | C[C@H](NS(=O)(=O)Cc1ccc(Cl)cc1)c1cccs1 |
86,706,071 | CC(C)[C@H](OC(=O)C1(/C=C/c2ccc3ccc([C@@H](C)NC(=O)OC(C)(C)C)nc3c2)COCCO1)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1 |
68,863,232 | O=C(O)C(c1cccc(Cl)c1)C1(O)CCC1 |
166,861,917 | c1ccc(-c2ccc(N(c3cnc4c(c3)oc3ccccc34)c3cccc4sc5ccccc5c34)cc2)cc1 |
73,671,265 | Fc1ccc(-c2ncccc2-c2cnc3[nH]ncc3c2)cc1 |
2,358,086 | O=C(OCC(=O)N1CCCCC1)c1ccccc1OCCOc1ccccc1 |
161,976,561 | C=COCCOC(=O)c1cc(C(=O)OCCOC=C)cc(C(=O)OCCOC=C)c1.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1 |
118,859,798 | Cc1nc2c(F)cc(-c3nc(Nc4ccc(N5CCN(CC(F)F)CC5)cn4)ncc3F)cc2n1C(C)C |
5,532,397 | C/C(=N/NC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1)c1ccccc1 |
138,507,834 | C=C(CC1=CCCC=C1)CN1CC2CCCC2C1 |
134,562,540 | O=CC1CCN(c2ccc(Br)c(F)c2)CC1 |
56,929,078 | OC(c1ccc(F)cc1)c1nc(Nc2cnc[nH]2)c2ccccc2n1 |
125,898,914 | CCOc1ccc(NC(=O)/C(C#N)=C/c2cc(I)c(OCc3ccccc3Br)c(OC)c2)cc1 |
155,589,608 | Cc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1CCC(CNC(=O)[C@H](C)N(C)C)C2 |
157,768,344 | C.CCC1CC(=O)N(CCC(=O)CCCOCCOCC(C)=O)C1=O.CNCCCCC(NC)C(N)=O |
146,303,539 | CC1(C)CCc2cccc(Nc3ccccc3)c21 |
160,127,565 | CCC(=O)c1cc(C(=O)CC2[C@H]3CN(C(=O)CC)C[C@@H]23)cc2c1O[C@@H](CF)[C@@H]2c1ccccc1 |
87,348,909 | COc1ccccc1C(C=O)c1ccc(O)cc1O |
170,661,564 | FC(F)(F)c1cc2c(N[C@H]3c4ccccc4CCC3OC3CCOCC3)ncnc2[nH]1 |
58,758,627 | CC(C)c1cc2c(s1)Cc1ccccc1NC2=O |
163,274,005 | C=C1C=C(C2=CN(C)C(=C)c3[nH]ccc32)C(Cc2c(C)cccc2CC)=CN1C |
161,472,314 | CC(C)(C)S(=O)(=O)Nc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1.CC(C)(C)S(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1.CC(C)(C)S(=O)(=O)Nc1ccc(C(=O)Nc2cccc(OCC3CC3)c2)cc1.CC(C)NS(=O)(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)C(C)(C)C)cc2)cc1.CC(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)C(C)(C)C)cc2)c1.Cc1cc(-[n+]2ccco2)ccc1NC(=O)c1cc... |
88,736,906 | CC(CCC[C@]1(C)OC/C(=C/CO)CC[C@H]1O)C(=O)/C=C/C(C)(C)OOO |
155,564,210 | N#Cc1ccc(CN2C(=O)/C(=N\c3ccc(NC(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)c3cc(Cl)ccc32)cc1 |
40,978,656 | O=C(Nc1ccc(F)c(F)c1)[C@H]1CC(=O)N(c2ccccc2)C1 |
117,625,397 | C[C@H](NC(=O)C(=O)C(CC(F)F)NC(O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)c1ccnc2ccccc12)C(C)(C)C)c1ccccc1 |
25,105,191 | CCN(CC)C(=O)c1c(OC(C)C)c2cccnc2n2c(C(C)C)nnc12 |
154,023,257 | NNc1c(C(N)=NO)c2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |
69,404,109 | COc1ccc(-c2csc3nc(-c4cccs4)nc(NC4=C(C)C(=O)NC4=O)c23)cc1 |
144,853,513 | CN.CNCc1cc2ccccc2n1CCC(=O)NCC(=O)N(CCO)CC(=O)N(CCO)CC(=O)N(CCO)CCC(=O)O |
70,497,279 | NC(=O)/C=C(\C(=O)O)C(=O)Nc1ccccc1 |
100,107,215 | O=C(CCCN1CCCC1=O)N[C@@H](c1cnc2ccccc2c1)C1CC(O)C1 |
51,078,288 | CNC(=O)CN1CCC(NC(=O)c2cc3c(F)cccc3s2)CC1 |
168,838,230 | c1ccc(-c2ccc(N(c3cc4c(c5c3oc3ccccc35)-c3c(ccc5c3oc3ccccc35)C4(c3ccccc3)c3ccccc3)c3cc4c(c5c3oc3ccccc35)-c3c(ccc5c3oc3ccccc35)C4(c3ccccc3)c3ccccc3)cc2)cc1 |
67,227,075 | CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5COCCO5)c([N+](=O)[O-])c4)c(Oc4cccc5[nH]cnc45)c3)CC2)=C(c2ccc(Cl)cc2)C1 |
156,670,417 | Cc1cc2c(cc1-n1c(-c3cccc4c3oc3nc(Cc5ccccc5)ccc34)nc3c4ccccc4ccc31)C(C)(C)c1ccccc1-2.Cc1ccc(-c2cc(C)c([Si](C)(C)C)cn2)cc1.[Ir] |
69,828,442 | CCc1c(N)cccc1C(=O)[C@@H](Cc1ccccc1)[C@](N)(O)C(=O)N1CSC(C)(C)C1C(=O)NC(C)(C)C |
135,998,481 | O=C(O)c1cc(/N=N/c2ccc(-c3ccc(/N=N/c4ccc(O)c(C(=O)O)c4)c(S(=O)(=O)O)c3)cc2SOOO)ccc1O |
145,082,871 | C=C(Nc1ccc(SF)cc1)C(C)(C)CCc1ccccc1C(F)(F)F |
130,271,691 | C=CC(=O)N1CCC2(CC1)CC(n1nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc31)c1ccccc1O2 |
25,223,418 | Cc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(-c4ncc[nH]4)c(C(=O)O)s3)C[C@@H]2F)c(Cl)c1Cl |
1,565,888 | COc1ccccc1C(=O)NN1C(=O)/C(=C/c2ccccc2)SC1=S |
39,878,651 | CC[C@@H](C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 |
6,066,685 | Cc1ccc(C(=O)N/N=C\c2cc(Br)cc(Br)c2OC(=O)c2cccc(Br)c2)cn1 |
157,963,719 | C=CC(=O)Cc1cccc(C)c1Nc1cc2c(OCC)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1 |
57,417,347 | COn1nccn1 |
140,565,815 | NC(=O)c1c([C@@H]2COCC[C@H]2N2CCCC2)cc(C(F)(F)F)cc1C(F)(F)F |
67,632,136 | CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O.O=c1cc(O)[nH]c(=O)[nH]1 |
129,239,372 | CN(C)CC(=O)OCCc1ccc(-c2ccc3c(=O)n(CCC(C(=O)NO)S(C)(=O)=O)ccc3c2)cc1 |
88,507,393 | O=CN/C=C/c1cc(O)cc2cc[nH]c12 |
3,018,112 | CCCCCCCCc1c(N)[nH]c(=S)[nH]c1=O |
169,894,859 | CCCc1cc(C(C)C)ccc1N(C)N |
9,592,196 | C/C(CC(=O)Nc1cc(C)ccn1)=N\NC(=O)C(=O)Nc1cccc(C)c1 |
88,088,517 | COc1ccc(CC[S+]([O-])CCC2SC(c3ccc(OCc4ccccc4)cc3)N(c3cccc(C(N)=O)c3)C2=O)cc1OC |
170,253,235 | C=Cc1c(/C=C\C)c2c3c4ccccc4n(-c4ccccc4)c3ccc2n1-c1nc(-c2cccc(-c3ccccc3)c2)nc(-c2ccc3c4ccccc4n(-c4ccccc4)c3c2)n1 |
21,731,805 | FCC(C(F)F)C(F)F |
144,351,507 | C=C(/C(O)=C(O)\C(O)=C(\O)CO)n1c2ccccc2c2c3c4ccccc4n(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)c3ccc21 |
143,273,119 | CN(C)c1c(N2CC(=O)c3ccc(CNC(=O)c4cc(C(=O)N[C@H]5CCc6cc(-c7noc(=O)[nH]7)ccc65)ncn4)cc3C2)c(=O)c1=O |
90,135,452 | CC(C)Nc1cc(Nc2ccn3nccc3n2)ncc1C(=O)NC12CCC(N)(CC1)CC2 |
28,959,555 | CN(C)CCN(C)CC[C@H]1CN(C(=O)CC(C)(C)C)CC[C@H]1CC(=O)O |
141,687,588 | CC(=O)NCCCO[C@@H]1[C@H](O)[C@@H](C)O[C@H]1n1ccc(=O)[nH]c1=O |
18,475,128 | O=C(O)C(Nc1ccccc1)C(=O)O |
124,834,807 | C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)N[C@@H]1c2ccccc2C[C@@H]1O |
126,434,536 | C[C@]1(C(=O)NCc2cnc3c(c2)CCC3)CCCO1 |
4,721,271 | COc1ccc2ccccc2c1CNC1CCCCCC1 |
159,346,527 | Brc1cccc(Br)c1.CC1(C)OB(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)OC1(C)C.CCCCCCCCc1cc(C)sc1-c1ccc(-c2ccc(-c3sc(-c4ccc(-c5cc(CCCCCCCC)c(-c6ccc(-c7ccc(-c8sc(-c9cccc(C)c9)cc8CCCCCCCC)s7)s6)s5)c5nsnc45)cc3CCCCCCCC)s2)s1 |
18,924,227 | O=C1CC=C(c2ccc(Cl)c(Cl)c2)c2ccccc21 |
8,600,848 | O=C(O[C@H](C(=O)N1CCCC1)c1ccccc1)c1ccc(CN2CCOCC2)cc1 |
139,857,030 | CCCCc1ccc(CCc2ccc(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)cc1 |
10,926,363 | O=C1Oc2cc3c(cc2=C1c1ccccc1)OC(=O)C=3c1ccc(O)cc1 |
21,050,621 | COc1ccc2c(c1)C(C)c1ccc(OC)cc1N(C)C2=O |
97,103,761 | Cc1cc(C)c(C(=O)O[C@H](c2ccccc2)[C@@H](c2ccccc2)N(C)C)c(C)c1 |
95,314,304 | CC[C@H]1c2ccsc2CCN1C(=O)c1c[nH]c2ccccc2c1=O |
155,081,098 | N#Cc1cccc(C#N)c1-c1c2oc3ccccc3c2c(-c2c(C#N)cccc2C#N)c2oc3ccccc3c12 |
118,620,990 | CC(C)(C)OC(=O)c1cn(CCCCc2ccc(N)nn2)nn1 |
153,958,015 | O=C(O)CCCCCCCc1cccc(Cl)c1CCCCCCCC(=O)O |
50,800,366 | CCn1c(=O)sc2cc(NS(=O)(=O)c3ccc(C)c(F)c3)ccc21 |
131,802,085 | CCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC |
144,524,081 | C=C(CC)/N=C(\C)NN.CC |
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