CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
146,408,183 | C=CC(=O)NC1CCCC1Nc1ncc(/C=C(\F)c2c(Cl)c(OC)cc(OC)c2Cl)cn1 |
75,403,536 | COc1ccc(S(=O)(=O)NC(=O)c2cc(Br)ccc2F)cc1OC |
126,090,315 | COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OCc5ccc(Br)cc5)cc4)c(=O)n32)cc1 |
126,126,307 | COc1ccccc1NC(=O)/C(C#N)=C/c1ccc(-c2cc(Br)ccc2Br)o1 |
155,685,904 | CCOC(=O)c1ccc2cc(O)c(C)cc2c1 |
162,160,619 | CC(C)(C)OC(=O)CCCCCCCCCCCCC(=O)O.CC(C)(C)OC(=O)CCCCCCCCCCCCC(=O)ON1C(=O)CCC1=O.NCCCCCCCCCCCC(=O)O.O=C1CCC(=O)N1O.[H][H] |
25,142,489 | O=C(N[C@H](C(=O)NCC1CC1)c1ccccc1)c1nc2ccc(NC(=O)c3ccccc3-c3cn4ccsc4n3)cc2s1 |
40,800,024 | CC(=O)c1cccc(OCC(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)c1 |
118,796,161 | CC(=O)c1cc(-c2cccc(C(=O)N(CCO)CCO)c2)ccc1O |
59,922,546 | COCCN1CCC(C(N)=O)(S(=O)(=O)c2ccc(Oc3ccc(OC)cc3)cc2)CC1 |
159,232,129 | C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC... |
88,526,533 | CC(CCC(OOC(=O)c1ccccc1)C(OOC(C)(C)C)OOC(C)(C)C)OOC(=O)c1ccccc1 |
100,848,513 | CC(C)Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)N3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 |
87,221,419 | C=CC(=O)O.C=CC(=O)OCC1CO1 |
121,203,647 | CCN(C(=O)C1CCNCC1)C1CCSCC1 |
26,366,709 | CSc1nnc2c(n1)O[C@@H](c1ccc([N+](=O)[O-])cc1)Nc1ccc(Br)cc1-2 |
95,118,276 | COc1ccc(C)cc1N([C@@H](C)C(=O)N(C)C)S(C)(=O)=O |
44,357,817 | CCCCC(C(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 |
161,047,469 | Nc1ccccc1CC(=O)CCCCCNC(=O)c1ccc2[nH]ccc2c1 |
118,453,294 | O=C(N1CC2CC2C1)C(F)(F)c1nc(Br)cs1 |
166,811,878 | CCCCC(C)(C(=O)OC)c1cccc(C)c1CO/N=C(\C)c1ccc(C)c(CC)c1 |
98,224,894 | C[C@H](COc1ccc(F)cc1)NC(=O)NC1CCC(CO)CC1 |
87,111,221 | Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1N(CC(F)F)C(=O)O |
68,390,921 | CCc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C4CCC(N(C)C)CC4)c3n2)cc1 |
18,100,055 | Cc1cc(COC(=O)c2c(C)[nH]c3ccccc23)on1 |
13,388,531 | CC1(C)OC[C@@H]([C@@H](O)C(=O)O)O1 |
67,463,110 | CCCS(=O)(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OC3CCCC3)nc(-c3ccccc3)n2)CC1 |
69,006,018 | C=CCN1CCN(C(=O)C(=C)C)CC1 |
144,379,697 | COc1cccc(C2OC(=O)N[C@@H]2c2cccc(C#Cc3cc(C#N)ccn3)c2)c1 |
58,111,032 | C=C(C)[C@@H]1CC[C@]2(C(=O)C[C@@H]3C[C@H](C(=O)N4CCCC4)C3(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
94,074,350 | C#CCOc1ccc(CNCCCCC)cc1 |
40,783,982 | O=C(C[S@@+]([O-])CC(=O)N(CC(=O)NC1CCCC1)c1ccc2c(c1)OCCO2)Nc1ccc(F)cc1 |
97,847,177 | O=C1OCC[C@H]1N1CCO[C@@H](c2nccs2)C1 |
165,116,271 | Cc1ccc(N2CCN(C)CC2)cc1C(=O)N[C@H](C)c1cccc(CCC(=O)NCCO[Si](C)(C)C(C)(C)C)c1 |
3,132,571 | COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1ccc(F)cc1 |
86,696,190 | CC(C)(C)OC(=O)N1CCC(COc2nc(Br)cs2)CC1 |
100,886,500 | COc1cccc2c1O[C@@H](c1ccc(OC)c(OC)c1C(=O)O)N1N=C(c3ccc4c(c3)OCCO4)C[C@@H]21 |
89,522,427 | CCCCC/C=C/C/C=C/CCCCCCCCO[C@H]1C[N+](C)(C)C[C@H]1OCCCCCCCC/C=C/C/C=C/CCCCC |
18,947,021 | CCCCc1cc2cc(F)cnc2[nH]1 |
161,131,847 | Cc1cc2c(OCCCN3C[C@@H]4C/C=C\C[C@H]3CN4c3ccc4ccccc4c3)cccc2[nH]1.S.S |
163,251,611 | COc1ccccc1-c1c[nH]c2nc(NC(=O)[C@@H]3C[C@H]3CO)ccc12 |
156,278,320 | CC(C)(C)OC(=O)N1CCC(CCOC2CNC2)CC1 |
71,828,372 | COc1ccc(OC)c2[nH]c(C(=O)NC3CCN(Cc4ccccc4)CC3)cc12 |
125,888,755 | CCOc1cc(/C=C(\C#N)C(=O)Nc2cccc(I)c2)cc(Br)c1OS(=O)(=O)c1ccccc1 |
1,740,043 | CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(I)cc2)C(=O)NC1=S |
124,569,492 | Cc1cc(N2CC[C@H](NC(=O)NCc3cnn(C)c3C)C2=O)n(C)n1 |
89,136,376 | C/C=C(\C)OC(=O)[C@@H](CCCOS(=O)(=O)c1ccc2ccccc2c1)C[C@H](NC(c1ccccc1)(c1ccccc1)C1C=CC=CC1)C(=O)OC(C)(C)C |
53,924,611 | CC.Cc1cc(=O)c2ccccc2o1 |
146,330,764 | C=C(/C=C\C(=C/C)c1nc2ccccc2n1C)c1ccc2ccc(-c3ccc(-c4nc5ccccc5n4C)cc3)cc2c1 |
126,366,590 | CCOc1cc(C(=O)N/N=C/c2cc(Br)c(OCC(=O)Nc3ccc(F)cc3)c(OCC)c2)ccc1OCc1ccccc1 |
170,055,462 | O=C(OCc1ccccc1)c1cc2cnn(CI)c(=O)c2cc1F |
97,437,404 | C[C@H](CCN1CCOCC1)NC(=O)Nc1ccc(-c2cccc(F)c2)cc1 |
148,540,528 | CC1=CCC(=O)N1c1cccc(C(F)(F)F)c1 |
100,410,532 | Cc1ccc(C(C)C)c(O[C@H](C)C(=O)Nc2ccc(OC3CCCC3)cc2)c1 |
4,432,910 | CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3cc4ccccc4oc3=O)cs2)CC1 |
96,111,529 | CN(C)C(=O)CCOC(=O)[C@@H]1C[C@@H]1c1cc(F)ccc1F |
163,983,878 | C=C(C(=O)c1ccc2nc(-c3ccc(C(=O)NC4CCCCC4C)cc3)[nH]c2c1)C1CCCCCC1 |
98,735,811 | CCS(=O)(=O)N1CCC[C@@H](C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)C1 |
157,623,373 | Cc1cc2ncnc(NCCCCNS(N)(=O)=O)c2cc1C |
87,057,712 | CC(CCO)(C(N)=O)S(C)(=O)=O |
170,657,989 | c1ccc(-c2ccc3c(c2)oc2cccc(-c4ccc5ccc6c(-c7ccc8ccc9ccccc9c8c7)ccc7ccc4c5c76)c23)cc1 |
94,089,198 | O=C(Nc1ccc2c(c1)OCO2)c1nnc([C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)s1 |
45,257,565 | CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCNC(=O)CCCCCNC(=O)CCCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)cc3)nc2n(CCC)c1=O |
6,878,262 | CC(=O)/C(=N/Nc1ccccc1Cl)Sc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1 |
154,479,401 | CCCc1c(N)ccc(C#N)c1C1=CC(=O)N(CC2CC2)C1 |
164,068,031 | CC1(CC[N+]23CCCC2c2[nH]c4ccccc4c2CC3)OCCO1 |
157,802,864 | CCCCCCCCC=CCCCCCCCC(=O)OO.C[Sn]C |
161,998,493 | CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccccc1.CC(C)(C)OC(=O)N1CCC(O)CC1.CC(C)(OC(=O)N1CCC(O)CC1)C1CCCCC1.CCC(C)(C)OC(=O)N1CCC(O)CC1.CCC(CC)(CC)OC(=O)N1CCC(O)CC1.CCC1(OC(=O)N2CCC(O)CC2)CCCC1.CCCCCCCCN(CCCCCCCC)C(=O)OC(C)(C)C.O=C(Nc1ccccc1)OC12CC3CC(CC(C3)C1)C2 |
154,191,841 | CCCOC(=O)C(C(=O)OCCC)C(CC(=O)c1ccccc1)c1ccc(Cl)cc1 |
144,628,860 | C1CNC1.COCc1ccc(OC(F)(F)F)c(CNC(=O)Nc2c(C)c(OC)nn2-c2ccccc2)c1 |
137,006,030 | Cc1cnc(/N=C2/N=C(/C=C/c3ccccc3)C(C)C/C=C(/N3CCN(c4ccncc4)CC3)N2)s1 |
161,180,887 | C1=Cc2ccc3sc4ccccc4c3c2C1.CC1(C)c2ccccc2N(c2ccc(-n3ccc4ccc5sc6ccccc6c5c43)cc2)c2ccccc21.CC1(C)c2ccccc2N(c2ccc(Br)cc2)c2ccccc21 |
144,755,333 | CCC[C@H](N)C(=O)N(C)C(CC(O)c1nc(C(=O)NC(Cc2ccccc2)CC(C)C(=O)OCC)cs1)C(C)C |
784,676 | COc1cc(C(=O)NN=Cc2c[nH]c3ccccc23)ccc1O |
88,482,242 | CCCCCCCC(C)(C)N(CCC)[Si](OC)(OC)OC |
6,279,799 | CCOc1cc(/C=C(\C#N)c2nc3cc(C)c(C)cc3[nH]2)cc(Br)c1OCC |
31,117,077 | COc1ccc(CC(=O)OCC(=O)c2cc(C)[nH]c2C)cc1 |
494,061 | CCC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC |
144,046,537 | O=C1Nc2ccccc2/C1=C1\OCc2cc(CCN3CCCC3C(=O)Cl)ccc21 |
89,740,609 | NCCOCCOc1ccc(C(=O)Nc2nnc(-c3ccco3)s2)cc1 |
7,428,762 | CN(C)N1C(=O)[C@@H]2CCCC[C@H]2C1=O |
155,097,227 | C=CC1=NC2CC(=C)/N=C(\CC)c3c(cc(C)c4c3oc3cc(-c5c(C)cc(C)cc5C)ccc34)CCC2c2ccccc21 |
20,231,458 | C=CC12C=CC(CC1C(=O)O)C2 |
158,814,260 | CC(=O)N(C)C1CCC(Cc2cc(C(C)(C)C)ncn2)CC1.CC(=O)N1CC(Cc2cc(C(C)(C)C)cnn2)C1.CC(=O)N1CC(Nc2ccnc(C(C)(C)C)c2)C1.CC(C)(C)c1cc(CC2CC(N3CCOCC3)C2)ncn1.CC(C)(C)c1cc(NC2CCN(C(=O)C3CC3)CC2)ccn1.CC(C)(C)c1cc(NC2CN(C(=O)C3CC3)C2)ccn1.CCN(C)C1CCC(Cc2cc(C(C)(C)C)ncn2)CC1.CNC1CCC(Cc2cc(C(C)(C)C)ncn2)CC1 |
121,497,853 | Cc1cccnc1N1CCN(C(=O)NCCc2ccc(OC(C)C)cc2)CC1 |
46,950,443 | Cc1c([C@H]2C[C@@H](C(=O)Nc3ccc(OC(F)(F)F)cc3)N(C)S(=O)(=O)N2)cnn1C |
95,298,849 | CN1CCC[C@H]1[C@@H]1CCCN1C(=O)c1cnc(-c2ncccn2)s1 |
990,446 | COc1cccc(-n2nc3c(-n4ncc(C#N)c4N)nnc(C)c3c2C)c1 |
15,871,165 | O=C(O)c1ccc(-c2nc(NCc3ccc4c(c3)OCCO4)c3c(n2)sc2ccccc23)cc1 |
145,456,009 | CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)O |
98,270,260 | COc1ccccc1NC(=O)C[C@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccc(C)cc2)=NC1=O |
4,320,805 | C=CCOc1c(Br)cc(C=Nn2nnnc2N)cc1OC |
95,209,853 | O=C(CNC[C@@]1(O)CCCN(CCCc2ccccc2)C1=O)N1CCNCC1 |
91,813,409 | CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCc1cnc(-c2ccccc2)nc1 |
160,029,879 | C.CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2C(=O)c1ccccc1.CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.N#Cc1c(O)c(Cl)c(Cl)c(OC(=O)c2ccccc2)c1C#N.O=C(Cl)c1ccccc1.[H][H] |
139,429,852 | CC(C)CN[C@H]1CC[C@@H](CO)C1 |
92,644,755 | O=C(O)c1cccc(CSc2n[nH]c(-c3ccccc3Cl)n2)c1 |
7,044,454 | CCOC(=O)C[C@@H](NC(=O)c1cccc(C)c1)c1cccc([N+](=O)[O-])c1 |
2,005,130 | COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccc(Cl)cc5)nc4c32)cc1OC |
100,224,330 | CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O |
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