CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
159,126,367 | CCCC[Sn](CCCC)(CCCC)c1cn(S(=O)(=O)c2ccc(C)cc2)c2cccc(OC)c12.CCCC[Sn](Cl)(CCCC)CCCC.COc1cccc2[nH]cc(I)c12.COc1cccc2[nH]ccc12.COc1cccc2c1c(I)cn2S(=O)(=O)c1ccc(C)cc1.II |
164,573,771 | [H]/N=C(\C(=O)O)c1cc(C)cc([S+]([O-])N(C)CC(=O)Nc2ccn(C)c(=O)c2)c1N |
92,637,322 | COc1ccccc1CN1CCCC[C@@H]1c1ncc(C(=O)Nc2ccccc2OC)c(C)n1 |
22,562,715 | CC1=C(CCCCCCN2CCN(C(=O)Nc3c(Cl)cccc3Cl)CC2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O |
665,852 | Cc1ccc(-c2noc(-c3ccccc3C(=O)N3CCCC3)n2)cc1 |
46,875,787 | OC[C@H]1OC(n2c(SCc3ccc(Br)cc3)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O |
70,285,787 | COc1ccc(-c2ccc(C(F)(F)F)cc2)cc1-c1ccc[n+](C)c1 |
155,090,694 | CN1Cc2nc3c(oc4cc(F)ccc43)c(=O)n2[C@@H]2CCC[C@@H]2C1=O |
169,018,524 | CC1OC1Oc1ccc(-c2ccc(N3c4ccccc4B4c5cccc6c5N(c5cccc3c54)c3cccc4c3B6c3ccccc3N4c3ccc(-c4ccc(OC5OC5C)cc4)cc3)cc2)cc1 |
134,310,783 | C/N=C/C(=C\N)C1=CC=C2C(=O)N(C)C=C(c3cc(N)ccc3F)C2C1 |
19,590,724 | CCOC(=O)c1ccc(N2N=C(C)/C(=C\c3ccccc3OCC(=O)NC3CCCCC3)C2=O)cc1 |
161,475,754 | CC1(C)OB(c2cccc3c2Cc2c-3c3ccccc3c3ccccc23)OC1(C)C.CC1(C)OB(c2ccccc2N)OC1(C)C.Nc1ccccc1-c1c(Cl)cccc1[N+](=O)[O-].O=[N+]([O-])c1cccc(Cl)c1-c1ccccc1-c1cccc2c1Cc1c-2c2ccccc2c2ccccc12.O=[N+]([O-])c1cccc(Cl)c1-c1ccccc1I.O=[N+]([O-])c1cccc(Cl)c1Br |
146,633,139 | COC(=O)[C@H](Cc1ccc(-c2nc(C)cn(C)c2=O)c2nccn12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F |
70,737,453 | O=C1CCCN1CC1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1 |
141,788,224 | CCO/N=C(\C)CC1C(O)CC(c2ccc(OC3CCC(S(C)(=O)=O)CN3)cc2)CC1O |
76,420,920 | CN(C1CCN(c2ncnc3[nH]ccc23)C1)S(=O)(=O)c1cccc(C#N)c1 |
59,983,626 | CN1CCN(C(=O)c2nc(-c3ccc(SC(C)(C)C(=O)O)cc3)sc2-c2ccccc2)CC1 |
159,580,630 | C.CCOCCl.CCOCN(c1nc(C)c(Cl)s1)S(=O)(=O)c1cc(Cl)c(F)cc1F.CCOCN(c1nc(C)c(Cl)s1)S(=O)(=O)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N(C)C)cc1F.Cc1nc(N)sc1Cl.Cc1nc(NS(=O)(=O)c2cc(Cl)c(F)cc2F)sc1Cl.Cc1nc(NS(=O)(=O)c2cc(Cl)c(N[C@H]3CCCC[C@@H]3N(C)C)cc2F)sc1Cl.O=S(=O)(Cl)c1cc(Cl)c(F)cc1F |
7,686,958 | Cc1ccc(NC(=O)c2ccc(F)c(F)c2)cc1N1CCCC1=O |
9,111,647 | COC(=O)c1c(C)[nH]c(C(=O)Nc2sccc2C#N)c1C |
12,740,858 | COC(=O)[C@](C)(O)c1ccccc1 |
100,040,433 | O=C(N1CCS[C@@H](c2ccco2)CC1)C1(c2ccccc2)CCOCC1 |
70,861,732 | Cc1ccc(COc2ccc3c(Sc4ccc(-c5ccc(F)cn5)cc4)c(CC(C)(C)C(=O)O)n(C(=O)CC(C)(C)C)c3c2)nc1C |
134,581,600 | CCCCCCC1(CCCCc2ccc(C=O)cc2)c2cc(Br)ccc2-c2ccc(-c3ccc(Br)cc3)cc21 |
99,641,036 | CCOC(=O)[C@H](Cc1ccccc1)N[P@](=O)(OC)C(=O)NC(C)C |
170,235,378 | CC(C)(C)Cc1ccc2c(CC(C)(C)C)c3c(cc2c1)c1ncnc2ccc4c5ccc(-c6ccccc6)cc5n3c4c21 |
144,921,843 | CC(Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1.COC(=O)NC(Cc1ccccc1)C(N)=O |
126,545,619 | CC(C)(C)CN(N)/C1=C(\N)CC[C@H]2[C@@H](CO)[C@H]2CC1 |
137,420,194 | O=C(O)c1ccc(Nc2ncc3c(OC4CCOCC4)ncc(C4CCC(O)CC4)c3n2)cc1 |
86,696,866 | O=S(=O)(CCCN(CCCO)CCCCCCC1=C(c2ccc(F)cc2)CCCc2cc(O)ccc21)CCCC(F)(F)C(F)(F)F |
143,313,330 | CN(c1cnc(-c2ccc(F)cc2)c(-c2ccncc2Cl)n1)C1CCN(C(=O)OC(C)(C)C)C1 |
156,397,766 | CCc1c(C(C)C)[nH]n(CC(C)C)c1=O |
86,047,917 | COCC1(COC)C(=O)c2cccc3c(-c4ccccc4)cc(-c4ccccc4)c1c23 |
70,366,549 | NN1CCCC(=O)C1C(F)F |
27,105,763 | CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2cccc(OCc3ccc(Cl)cc3)c2)NC(=S)N1 |
95,316,760 | Cc1cccc(O[C@@H](C)C(=O)NCC[S@@+]([O-])c2ccccc2)c1 |
143,884,627 | C=C1/N=C(C(/Cl)=C\C)\Nc2cc(cc(CN3CCN(c4cccc(Cl)n4)CC3)c2)CCc2cccc(c2)N1.CCC |
162,349,609 | COC(=O)c1ccc(Nc2nccc(Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)n2)cc1 |
144,873,968 | CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C)CC(C)C |
162,124,169 | Br[Re].CCN(CC)c1ccc2c(-c3ccnc(-c4cc(C)ccn4)c3)c3ccc(=[N+](CC)CC)cc-3oc2c1.CCN(CC)c1ccc2c(-c3ccnc(-c4cc(C)ccn4)c3)c3ccc(=[N+](CC)CC)cc-3oc2c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[PH](F)(F)(F)(F)F.[CH].[CH].[CH]=O.[Ir].[Ir].[Re].c1ccc(-c2ccccn2)cc1.c1ccc(-c2ccccn2)cc1 |
70,166,565 | CS(=O)(=O)Nc1ccc2c(c1)C(OCC#N)Oc1ccccc1-2 |
162,478,668 | CCSSC(NCCOCC(=O)NC#CC(C)C)c1ccc(C(=O)NCCNC(C)C)cc1 |
117,690,515 | C[C@H](NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N[C@@H](CC1CCCC1)C(=O)[C@]1(C)CO1 |
25,015,757 | CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc3nc[nH]c3c2)CC1 |
98,374,661 | COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2Cl)cc1C |
157,366,026 | CC.CC.CC.CC.CC1CCN(C)CC1.CC1CCOC1.CC1Cc2cccnc2O1.CC1Oc2ccccc2O1.CN1CCOCC1.Cc1cc2ccccc2o1.Cc1ccc(-c2ccccc2)o1.Cc1ccc2c(c1)OCC2.Cc1ccc2nonc2c1.Cc1ccco1.Cc1ccno1.Cc1ccoc1.Cc1ccoc1.Cc1ccoc1.Cc1ccon1.Cc1cn2ccccc2n1.Cc1cnc2ccccc2n1.Cc1cnccn1.Cc1cncn1Cc1ccccc1.Cc1cnoc1.Cc1nc2ccccc2o1.Cc1ncc[nH]1.Cc1ncns1.Cc1noc2ccccc12.Cn1nnc... |
774,260 | N#Cc1c(N)oc(-c2ccoc2)c1-c1ccco1 |
87,271,712 | NC(=O)CCCOP(=O)(O)O |
156,368,084 | CCC1(CC)CC(CCO)N(C)C1=O |
125,851,829 | O=C(/C=C/c1ccccc1)Oc1ccccc1/C=C1/N=C(c2ccco2)OC1=O |
139,561,316 | CC(C)(C)OC(=O)NCc1cccc(-c2nc(C(=O)O)nn3cccc23)c1 |
75,400,399 | CCOC(=O)c1cccc(S(=O)(=O)NCC(=O)N(C)Cc2cccnc2)c1 |
161,997,317 | O=C(CCNCCc1nc2c(NCc3ccccc3)ncnc2s1)Nc1ccccc1[N+](=O)[O-].c1ccc(CNc2ncnc3sc(CCNCCc4nc5ccccc5[nH]4)nc23)cc1 |
88,181,803 | C[Si]OC(O[Si]C)C(C)(C)[C@H](C)C=O |
88,345 | CCCCCc1cccc(O)c1 |
125,729,030 | COc1cc(/C=N/Nc2nc3nonc3nc2Nc2ccc(Br)cc2)ccc1OC(C)=O |
87,496,137 | O=CN(O)CC(CC1CCCC1)C(=O)N1CCCC1C(=O)O |
41,625,236 | COc1cc(NC(=O)[C@H](C)OC(=O)c2cc(C3CC3)nc(SC)c2C#N)cc(OC)c1 |
66,576,657 | C#CCOC(=O)NCc1ccc(-c2ccc(CO)nc2)c2cc(NC(=O)NCC)ncc12 |
154,136,364 | Nc1ccc(N)c2c1C(=O)c1cccc(NC(=O)c3ccccc3)c1C2=O |
100,409,999 | Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)nc1 |
162,693,609 | [C-]#[N+]CCOP1(=S)OC[C@H]2O[C@@H](n3cc4c5c(ncnc53)N(C(C)=O)CCC4)[C@@H](F)[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)n(CCOC(=O)c5ccccc5)cnc43)[C@H](O1)[C@@H]2O[Si](C)(C)C(C)(C)C |
44,540,498 | O=C(Nc1cc(-c2ccnc3[nH]ccc23)cc2[nH]ncc12)c1cccc(CN2CCCCC2)n1 |
4,182,955 | COC(=O)C1(C)CCN(Cc2ccccc2)C1 |
69,211,239 | C[C@@H]1CCN(C(Cc2cccc3ccccc23)C(N)=O)C(=O)[C@H](c2cccc(Cl)c2)N1C(=O)Cc1ccc(NC(=O)CN)cc1 |
73,012,528 | Fc1cccc2nc(Br)sc12 |
22,380,166 | Fc1cccc(-n2nccc2Cn2cnc3ccccc32)c1 |
21,377,545 | Cc1ccccc1N1C(=O)NC(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)C1=O |
161,970,638 | CCc1cccc(N(c2ccc3ccc4c(N(c5cccc(CC)c5)c5cccc6c5oc5c(-c7ccccc7CC)cccc56)ccc5ccc2c3c54)c2cccc3c2oc2c(-c4ccccc4CC)cccc23)c1.CCc1ccccc1-c1cccc2c1oc1c(N(c3ccc(C)cc3)c3ccc4ccc5c(N(c6ccc(C)cc6)c6cccc7c6oc6c(-c8ccccc8CC)cccc67)ccc6ccc3c4c65)cccc12.CCc1ccccc1-c1cccc2c1oc1c(N(c3cccc(C)c3)c3ccc4ccc5c(N(c6cccc(C)c6)c6cccc7c6oc6c(-... |
141,639,312 | CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](COC(=O)[C@H]3CCNC3)c3cccc(Cl)c3)c2)c(Cl)cn1 |
58,618,249 | Cc1ccccc1C1N2C(=O)CCC(=O)N2C(c2ccccc2C)P1CCP1C(c2ccccc2C)N2C(=O)CCC(=O)N2C1c1ccccc1C |
118,660,690 | O=C(c1ccc2c[n+]([O-])cc(Br)c2n1)N1CCC(F)(F)C1 |
44,407,487 | CC(C)NC(=O)CC1CC2C3CCc4cc(O)ccc4C3CC[C@]2(C)C1=O |
130,474,893 | Cc1cc(Oc2ccccc2F)ccc1N1C(=O)Nc2c(C(=O)NC3CCCN(C)C3)sc3nccc1c23 |
141,228,263 | CC(=O)NCC1CC(c2ccc(N3CCN(C(N)=S=Cc4ccc(C)s4)CC3)c(F)c2)=NO1 |
23,442,373 | Cn1ncc(I)c1C(=O)c1cc(Cc2ccccc2Cl)ccc1[N+](=O)[O-] |
16,326,917 | Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)CC1 |
158,577,096 | O=C(Cc1cc(C2=CCN(C(=O)CC(F)(F)F)CC2)c2c(n1)CC=C2)C1CC1 |
141,508,651 | Cc1cccc(C(N)=O)c1NC(=O)c1ncc(C(F)(F)F)cc1Cl |
95,383,282 | Cc1cnn([C@@H]2CCCN(C(=O)CN(C)c3ccc(Cl)cn3)C2)c1 |
69,400,323 | CN(C)CCn1ccc2c(ccc3[nH]cc(CCN)c32)c1=O |
169,939,188 | C/[N+](=C\C1CNC[C@H]1F)c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(-c3cccc4cccc(Cl)c34)ncc12 |
153,459,095 | Cc1cnc(Nc2ccc3c(C(C)(C)C)cc(C(C)(C)C)nc3c2)c(C)n1 |
126,091,586 | CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3ccc(-c4ccc(Cl)cc4)o3)c2C#N)C1 |
25,665,131 | CC(=O)N[C@@H](C(=O)N[C@H](C)c1cccc2ccccc12)C(C)C |
122,616,845 | Cc1nc(-c2ccc(Cl)cc2Cl)c(-c2cc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)o1 |
67,677,467 | NC(C(=O)OCc1ccccc1)C1Cc2ccccc2C1 |
67,299,803 | CC(C)C(NC(=O)Nc1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1 |
20,553,387 | CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.Cl |
170,186,361 | C[C@@H]1CN(CC2(COc3nc(NCC4(N(C)C)CCC4)c4cnc(C5=CC=C(F)C6SC(N)=C(C#N)C56)c(F)c4n3)CC2)CCO1 |
91,757,207 | C=CCC[C@H](C=C)C(=O)O |
140,165,731 | O=C1CCCc2nc(N3CC[C@@]4(OCCN4S(=O)(=O)c4ccccc4)[C@H](F)C3)ccc21 |
69,274,009 | CC(=O)c1c(C(C)=O)c(C)n(-c2ccc(O)cc2C)c1C |
126,018,378 | Cc1ccc(-n2cccc2/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1Cl |
59,653,685 | C=CCOC12C(F)(F)C3(O)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F |
129,452,285 | FC(F)(F)C1(c2cccnc2Cl)CC1 |
157,597,712 | CC.Cc1ccc2nc(-c3ccc(-c4nc5ccccc5nc4-c4ccccc4)cc3)c(-c3ccccc3)nc2c1.Cc1nc2cc(-c3ccc4c(c3)nc(-c3ccccc3)n4CCCCS(=O)(=O)O)ccc2n1CCCCS(=O)(=O)O |
90,335,836 | COCc1cc(C(C)(C)c2cc(C(C)(C)c3cc(CO)c(O)c(C(C)O)c3)cc(C(C)(C)c3cc(COC)c(O)c(C(C)O)c3)c2)cc(CO)c1O |
90,383,799 | COC(=O)N[C@H](C(=O)N[C@@H](CO)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCC5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C |
67,761,596 | CSc1c(OC(C)=O)c(C)cc2c3ccccc3n(Cc3ccccc3)c12 |
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