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chemical-structure

Dataset card Data Studio Files
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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C13H9BrN4O/c14-11-1-3-16-7-9(11)5-13(19)18-12-2-4-17-8-10(12)6-15/h1-4,7-8H,5H2,(H,17,18,19)
AKBFGKXGCPOWQD-UHFFFAOYSA-N
C1=CN=CC(=C1NC(=O)CC2=C(C=CN=C2)Br)C#N
C13H9BrN4O
C1=CN=CC(=C1NC(=O)CC2=C(C=CN=C2)Br)C#N
2-(4-bromopyridin-3-yl)-N-(3-cyanopyridin-4-yl)acetamide
2-(4-bromopyridin-3-yl)-N-(3-cyanopyridin-4-yl)acetamide
null
null
null
InChI=1S/C29H20BrNO2S/c30-21-16-14-19(15-17-21)26(32)29-23-13-7-12-22-24(18-8-3-1-4-9-18)27(33)25(31(22)23)28(34-29)20-10-5-2-6-11-20/h1-12,14-17,23,29H,13H2/t23-,29+/m0/s1
AKBJTGZJKYMAMQ-RAMIUTOESA-N
[H][C@@]12CC=CC3=C(C(=O)C(N13)=C(S[C@H]2C(=O)C1=CC=C(Br)C=C1)C1=CC=CC=C1)C1=CC=CC=C1
C29H20BrNO2S
[H]C12CC=CC3=C(C(=O)C(N13)=C(SC2C(=O)C1=CC=C(Br)C=C1)C1=CC=CC=C1)C1=CC=CC=C1
null
(7R,8S)-7-(4-bromobenzoyl)-2,5-diphenyl-6-thia-12-azatricyclo[6.3.1.0⁴,¹²]dodeca-1,4,10-trien-3-one
{"alternativeParents":["CHEMONTID:0002335","CHEMONTID:0003671","CHEMONTID:0000321","CHEMONTID:0001098","CHEMONTID:0004020","CHEMONTID:0001349","CHEMONTID:0001029","CHEMONTID:0000280","CHEMONTID:0003890","CHEMONTID:0000090","CHEMONTID:0002239","CHEMONTID:0002352","CHEMONTID:0004139","CHEMONTID:0000470","CHEMONTID:000394...
null
null
InChI=1S/C23H27NO3/c1-23(2,3)27-22(25)24-14-17-12-13-26-21-18(16-8-5-4-6-9-16)10-7-11-19(21)20(17)15-24/h4-11,17,20H,12-15H2,1-3H3/t17-,20-/m0/s1
AKBRIWQQXUPPPI-ODFXZGDXSA-N
[H][C@]12CN(C[C@]1([H])C1=CC=CC(C3=CC=CC=C3)=C1OCC2)C(=O)OC(C)(C)C
C23H27NO3
null
null
tert-butyl (2S,6R)-11-phenyl-9-oxa-4-azatricyclo[8.4.0.0²,⁶]tetradeca-1(14),10,12-triene-4-carboxylate
null
null
null
InChI=1S/C23H24N2O2/c26-23(27)16-10-11-18-20(14-16)25-13-12-24-19-9-5-4-8-17(19)22(25)21(18)15-6-2-1-3-7-15/h4-5,8-11,14-15,24H,1-3,6-7,12-13H2,(H,26,27)
AKBURUJPDKRCFY-UHFFFAOYSA-N
C1CCC(CC1)C2=C3C4=CC=CC=C4NCCN3C5=C2C=CC(=C5)C(=O)O
C23H24N2O2
O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCNc1ccccc1-3
13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
18-cyclohexyl-8,11-diazatetracyclo[9.7.0.0²,⁷.0¹²,¹⁷]octadeca-1(18),2,4,6,12,14,16-heptaene-14-carboxylic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004097","CHEMONTID:0004196","CHEMONTID:0002458","CHEMONTID:0002257","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0004176","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Indolecarboxylic...
{"jp":1,"wo":2,"ep":2,"ca":1,"us":7}
null
InChI=1S/C5H5.2C3H9P.CH3.BF4.Co/c1-2-4-5-3-1;2*1-4(2)3;;2-1(3,4)5;/h1-5H;2*1-3H3;1H3;;/q-1;;;2*-1;+3
AKBXELBCEYWHGN-UHFFFAOYSA-N
[Co+3]1234([CH3-])([CH-]5[CH]1=[CH]2[CH]3=[CH]45)([P](C)(C)C)[P](C)(C)C.[B+3]([F-])([F-])([F-])[F-]
C12H26BCoF4P2
null
null
null
null
null
null
InChI=1S/C19H14F5N3O6S/c1-34(30,31)15-6-11(33-14-5-3-2-4-13(14)20)8-25-17(15)27-16(28)7-12(9-26(27)29)32-10-19(23,24)18(21)22/h2-9,18H,10H2,1H3
AKBYZABKCHYUPC-UHFFFAOYSA-N
C[S](=O)(=O)C1=C(N=CC(OC2=C(F)C=CC=C2)=C1)N1C(=O)C=C(OCC(F)(F)C(F)F)C=[N]1=O
C19H14F5N3O6S
null
null
2-[5-(2-fluorophenoxy)-3-methanesulfonylpyridin-2-yl]-5-(2,2,3,3-tetrafluoropropoxy)-2,3-dihydro-1λ⁵-pyridazine-1,3-dione
null
null
null
InChI=1S/C18H13F3N6O2S/c19-18(20,21)10-5-14-17(23-7-10)26-16(25-14)13-6-11(27-9-22-8-24-27)1-4-15(13)30(28,29)12-2-3-12/h1,4-9,12H,2-3H2,(H,23,25,26)
AKCABUNCFWRMLP-UHFFFAOYSA-N
FC(F)(F)C1=CN=C2N=C(NC2=C1)C1=C(C=CC(=C1)N1C=NC=N1)[S](=O)(=O)C1CC1
C18H13F3N6O2S
null
null
1-[4-(cyclopropanesulfonyl)-3-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-1H-1,2,4-triazole
null
null
null
InChI=1S/C31H22ClNO/c1-34-19-18-26-24-11-6-5-8-21(24)14-16-25(26)27-12-7-13-30-31(27)28-20-22(32)15-17-29(28)33(30)23-9-3-2-4-10-23/h2-20H,1H3
AKCDTXWDJKRBNE-UHFFFAOYSA-N
COC=CC1=C(C=CC2=C1C=CC=C2)C1=C2C(=CC=C1)N(C1=CC=C(Cl)C=C21)C1=CC=CC=C1
C31H22ClNO
null
null
3-chloro-5-[1-(2-methoxyethenyl)naphthalen-2-yl]-9-phenyl-9H-carbazole
null
null
null
InChI=1S/C26H24BrClN2O2/c1-4-16-10-18(17-5-7-19(28)8-6-17)9-14(2)24(16)25-22(31)11-20(26(25)32)15(3)21-12-29-13-23(27)30-21/h5-10,12-13,15,20,25H,4,11H2,1-3H3
AKCIGHKWCQTTIU-UHFFFAOYSA-N
CCC1=C(C2C(=O)CC(C(C)C3=NC(Br)=CN=C3)C2=O)C(C)=CC(=C1)C1=CC=C(Cl)C=C1
C26H24BrClN2O2
null
null
4-[1-(6-bromopyrazin-2-yl)ethyl]-2-{4'-chloro-3-ethyl-5-methyl-[1,1'-biphenyl]-4-yl}cyclopentane-1,3-dione
null
null
null
InChI=1S/C21H14Cl2N6O2S/c1-28-21(30)29(27-26-28)17-4-2-3-16(22)15(17)12-31-18-9-10-19(25-20(18)23)32-14-7-5-13(11-24)6-8-14/h2-10H,12H2,1H3
AKCJEEXAMYVYQF-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Cl)N=C(SC3=CC=C(C=C3)C#N)C=C2)C(Cl)=CC=C1
C21H14Cl2N6O2S
null
null
4-[(6-chloro-5-{[2-chloro-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}pyridin-2-yl)sulfanyl]benzonitrile
null
null
null
InChI=1S/C25H29F2N7O4S2/c1-15-11-19(23(26)27)31-34(15)12-21(35)33-10-9-32(13-22(33)40(37,38)28-2)25-30-20(14-39-25)24(36)29-18-8-7-16-5-3-4-6-17(16)18/h3-6,11,14,18,22-23,28H,7-10,12-13H2,1-2H3,(H,29,36)/t18-,22?/m1/s1
AKCPRVVLPZHNFE-ZZWBGTBQSA-N
CN[S](=O)(=O)C1CN(CCN1C(=O)CN1N=C(C=C1C)C(F)F)C1=NC(=CS1)C(=O)N[C@@H]1CCC2=CC=CC=C12
C25H29F2N7O4S2
null
null
2-(4-{2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetyl}-3-(methylsulfamoyl)piperazin-1-yl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1,3-thiazole-4-carboxamide
null
null
null
InChI=1S/C28H26ClN9O.C2HF3O2/c1-35-17-23(15-33-35)21-10-24(27-22(11-30)14-34-38(27)18-21)20-3-4-26(31-13-20)37-7-5-36(6-8-37)16-19-9-25(29)28(39-2)32-12-19;3-2(4,5)1(6)7/h3-4,9-10,12-15,17-18H,5-8,16H2,1-2H3;(H,6,7)
AKCQDIYINCBTJV-UHFFFAOYSA-N
OC(=O)C(F)(F)F.COC1=NC=C(CN2CCN(CC2)C2=NC=C(C=C2)C2=CC(=CN3N=CC(C#N)=C23)C2=CN(C)N=C2)C=C1Cl
C30H27ClF3N9O3
null
null
4-(6-{4-[(5-chloro-6-methoxypyridin-3-yl)methyl]piperazin-1-yl}pyridin-3-yl)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile; trifluoroacetic acid
null
null
null
InChI=1S/C47H56N8O8/c1-24(2)39(52-46(58)60-5)44(56)55-26(4)8-14-37(55)43-49-34-12-10-28-20-33-31-11-9-29(19-30(31)23-63-38(33)21-32(28)41(34)51-43)35-22-48-42(50-35)36-13-7-25(3)54(36)45(57)40(53-47(59)61-6)27-15-17-62-18-16-27/h9-12,19-22,24-27,36-37,39-40H,7-8,13-18,23H2,1-6H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t25...
AKCRTTPVWJNHRG-QBTNXITHSA-N
C[C@H]1CC[C@H](N1C(=O)[C@H](C2CCOCC2)NC(=O)OC)C3=NC=C(N3)C4=CC5=C(C=C4)C6=C(C=C7C(=C6)C=CC8=C7N=C(N8)[C@@H]9CC[C@@H](N9C(=O)[C@H](C(C)C)NC(=O)OC)C)OC5
C47H56N8O8
CC1CCC(N1C(=O)C(C2CCOCC2)NC(=O)OC)C3=NC=C(N3)C4=CC5=C(C=C4)C6=C(C=C7C(=C6)C=CC8=C7N=C(N8)C9CCC(N9C(=O)C(C(C)C)NC(=O)OC)C)OC5
methyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
methyl N-[(1S)-2-[(2S,5S)-2-(5-{6-[(2S,5S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-1,3(11),4(8),6,9,12,14,16,18-nonaen-17-yl}-1H-imidazol-2-yl)-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002817","CHEMONTID:0004310","CHEMONTID:0002309","CHEMONTID:0003411","CHEMONTID:0000023","CHEMONTID:0000294","CHEMONTID:0003023","CHEMONTID:0000128","CHEMONTID:0000086","CHEMONTID:0002012","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0004787","CHEMONTID:000...
{"us":5}
null
InChI=1S/C17H12BrClF3N3O/c1-10(19)5-6-11(7-23)15-13(18)3-2-4-14(15)26-16-24-8-12(9-25-16)17(20,21)22/h2-4,8-9,11H,1,5-6H2
AKCRXYDWXXDXLN-UHFFFAOYSA-N
FC(F)(F)C1=CN=C(OC2=C(C(CCC(Cl)=C)C#N)C(Br)=CC=C2)N=C1
C17H12BrClF3N3O
null
null
2-(2-bromo-6-{[5-(trifluoromethyl)pyrimidin-2-yl]oxy}phenyl)-5-chlorohex-5-enenitrile
null
null
null
InChI=1S/C52H34N2O/c1-3-13-35(14-4-1)42-17-7-8-18-43(42)36-23-26-39(27-24-36)53(41-29-32-47-46-20-10-12-22-50(46)55-51(47)34-41)40-28-31-44-37(33-40)25-30-48-45-19-9-11-21-49(45)54(52(44)48)38-15-5-2-6-16-38/h1-34H
AKCZQSSQGNGGJS-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC=C(C=C12)N(C1=CC=C(C=C1)C1=C(C=CC=C1)C1=CC=CC=C1)C1=CC2=CC=C3C4=CC=CC=C4N(C3=C2C=C1)C1=CC=CC=C1
C52H34N2O
O1C2=CC=CC=C2C2=CC=C(C=C12)N(C1=CC=C(C=C1)C1=C(C=CC=C1)C1=CC=CC=C1)C1=CC2=CC=C3C4=CC=CC=C4N(C3=C2C=C1)C1=CC=CC=C1
null
N-(4-{[1,1'-biphenyl]-2-yl}phenyl)-N-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}-11-phenyl-11H-benzo[a]carbazol-3-amine
null
null
null
InChI=1S/C19H32N6O2/c1-3-6-13(2)27-18-23-16(20)15-17(24-18)25(19(26)22-15)12-5-4-7-14-8-10-21-11-9-14/h13-14,21H,3-12H2,1-2H3,(H,22,26)(H2,20,23,24)/t13-/m0/s1
AKCZWMWUDNWXFF-ZDUSSCGKSA-N
CCC[C@H](C)OC1=NC(=C2C(=N1)N(C(=O)N2)CCCCC3CCNCC3)N
C19H32N6O2
CCCC(C)OC1=NC(=C2C(=N1)N(C(=O)N2)CCCCC3CCNCC3)N
6-amino-2-[(2S)-pentan-2-yl]oxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one
6-amino-2-[(2S)-pentan-2-yloxy]-9-[4-(piperidin-4-yl)butyl]-8,9-dihydro-7H-purin-8-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002987","CHEMONTID:0001262","CHEMONTID:0000128","CHEMONTID:0000195","CHEMONTID:0002311","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents...
{"jp":3,"cn":4,"ca":2,"us":4}
null
InChI=1S/C22H20BrN9O/c1-31-9-8-26-20(31)12-2-4-13(5-3-12)27-21(33)17-11-18(23)30-32(17)14-6-7-16-15(10-14)19(24)29-22(25)28-16/h2-7,10-11H,8-9H2,1H3,(H,27,33)(H4,24,25,28,29)
AKDBABZOSYYGEV-UHFFFAOYSA-N
CN1CCN=C1C1=CC=C(NC(=O)C2=CC(Br)=NN2C2=CC3=C(C=C2)N=C(N)N=C3N)C=C1
C22H20BrN9O
null
null
3-bromo-1-(2,4-diaminoquinazolin-6-yl)-N-[4-(1-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C5H9N3O2/c1-3-5(2,4(9)10)7-8-6/h3H2,1-2H3,(H,9,10)
AKDCVYOADCIFBC-UHFFFAOYSA-N
CCC(C)(C(=O)O)N=[N+]=[N-]
C5H9N3O2
CCC(C)(C(=O)O)N=[N+]=[N-]
2-azido-2-methylbutanoic acid
2-azido-2-methylbutanoic acid
{"alternativeParents":["CHEMONTID:0003544","CHEMONTID:0002036","CHEMONTID:0000410","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0003609"],"directParent":"CHEMONTID:0000060","intermediateNodes":["CHEMONTID:0000347"],"kingdom":"CHEMONTI...
null
null
InChI=1S/C38H66O5Si/c1-13-42-30-22-36(10)29(38(30)23-37(38,32(40)41)18-14-15-24(2)3)21-27(39)31-34(8)19-17-28(43-44(11,12)33(5,6)7)25(4)26(34)16-20-35(31,36)9/h15,25-31,39H,13-14,16-23H2,1-12H3,(H,40,41)/t25-,26-,27+,28+,29+,30-,31-,34-,35-,36-,37+,38+/m0/s1
AKDJQQYWOQQABK-YOJBCBBPSA-N
[H][C@@]12C[C@@H](O)[C@@]3([H])[C@@]4(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@]4([H])CC[C@]3(C)[C@@]1(C)C[C@H](OCC)[C@@]21C[C@]1(CCC=C(C)C)C(O)=O
C38H66O5Si
[H]C12CC(O)C3([H])C4(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)C4([H])CCC3(C)C1(C)CC(OCC)C21CC1(CCC=C(C)C)C(O)=O
null
(1S,2S,2'S,3aS,3bS,5aS,6S,7R,9aS,9bS,10R,11aR)-7-[(tert-butyldimethylsilyl)oxy]-2-ethoxy-10-hydroxy-3a,3b,6,9a-tetramethyl-2'-(4-methylpent-3-en-1-yl)-hexadecahydrospiro[cyclopenta[a]phenanthrene-1,1'-cyclopropane]-2'-carboxylic acid
null
null
null
InChI=1S/C17H24N2O2/c1-12-11-17(8-4-3-5-9-17)18-13(2)16-10-14(19(20)21)6-7-15(12)16/h6-7,10,12-13,18H,3-5,8-9,11H2,1-2H3
AKDOJYBLCOUMOD-UHFFFAOYSA-N
CC1CC2(CCCCC2)NC(C3=C1C=CC(=C3)[N+](=O)[O-])C
C17H24N2O2
CC1CC2(CCCCC2)NC(C3=C1C=CC(=C3)[N+](=O)[O-])C
1,5-dimethyl-8-nitrospiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclohexane]
1,5-dimethyl-8-nitro-1,2,4,5-tetrahydrospiro[2-benzazepine-3,1'-cyclohexane]
{"alternativeParents":["CHEMONTID:0004612","CHEMONTID:0000069","CHEMONTID:0003899","CHEMONTID:0002448","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003609"],"directParent":"CHEMONTID:0000293","intermediateNodes":[...
null
null
InChI=1S/C21H24N4O3/c1-5-9-16-13(2)22-18(19(26)17-14(3)23-24(4)20(17)27)21(28)25(16)12-15-10-7-6-8-11-15/h6-8,10-11,27H,5,9,12H2,1-4H3
AKDQDZBMPJAMCH-UHFFFAOYSA-N
CCCC1=C(C)N=C(C(=O)C2=C(O)N(C)N=C2C)C(=O)N1CC1=CC=CC=C1
C21H24N4O3
null
null
1-benzyl-3-(5-hydroxy-1,3-dimethyl-1H-pyrazole-4-carbonyl)-5-methyl-6-propyl-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C22H15F12N5O4/c1-37-18(25)15(16(36-37)17(23)24)19(40)38(9-2-3-9)8-12-13(42-21(29,30)31)4-10(5-14(12)43-22(32,33)34)39-7-11(6-35-39)41-20(26,27)28/h4-7,9,17H,2-3,8H2,1H3
AKDQRJILJIGZDQ-UHFFFAOYSA-N
CN1N=C(C(F)F)C(C(=O)N(CC2=C(OC(F)(F)F)C=C(C=C2OC(F)(F)F)N2C=C(OC(F)(F)F)C=N2)C2CC2)=C1F
C22H15F12N5O4
null
null
N-{[2,6-bis(trifluoromethoxy)-4-[4-(trifluoromethoxy)-1H-pyrazol-1-yl]phenyl]methyl}-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C15H19ClN2O2/c1-4-14(19)15-12(9-17-18(15)3)11-7-6-10(20-5-2)8-13(11)16/h6-9,14,19H,4-5H2,1-3H3
AKDUCAPFMBLUBP-UHFFFAOYSA-N
CCOC1=CC(Cl)=C(C=C1)C1=C(C(O)CC)N(C)N=C1
C15H19ClN2O2
null
null
1-[4-(2-chloro-4-ethoxyphenyl)-1-methyl-1H-pyrazol-5-yl]propan-1-ol
null
null
null
InChI=1S/C21H13Cl3N6/c22-15-5-1-13(2-6-15)11-29-12-17(26-28-29)21-20(14-3-7-16(23)8-4-14)25-19-10-9-18(24)27-30(19)21/h1-10,12H,11H2
AKDULHRSXBHSMG-UHFFFAOYSA-N
C1=CC(=CC=C1CN2C=C(N=N2)C3=C(N=C4N3N=C(C=C4)Cl)C5=CC=C(C=C5)Cl)Cl
C21H13Cl3N6
C1=CC(=CC=C1CN2C=C(N=N2)C3=C(N=C4N3N=C(C=C4)Cl)C5=CC=C(C=C5)Cl)Cl
6-chloro-2-(4-chlorophenyl)-3-[1-[(4-chlorophenyl)methyl]triazol-4-yl]imidazo[1,2-b]pyridazine
4-[6-chloro-2-(4-chlorophenyl)imidazo[1,2-b]pyridazin-3-yl]-1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazole
null
null
null
InChI=1S/C16H9BrF6N2O3/c17-7-5-24-14(25-6-7)28-12-9(18)1-2-10-11(12)8(13(26)27-10)3-4-15(19,20)16(21,22)23/h1-2,5-6,8H,3-4H2
AKDWJKOESZKGSQ-UHFFFAOYSA-N
FC1=CC=C2OC(=O)C(CCC(F)(F)C(F)(F)F)C2=C1OC1=NC=C(Br)C=N1
C16H9BrF6N2O3
null
null
4-[(5-bromopyrimidin-2-yl)oxy]-5-fluoro-3-(3,3,4,4,4-pentafluorobutyl)-2,3-dihydro-1-benzofuran-2-one
null
null
null
InChI=1S/C23H19F3N4O6S2/c1-2-37(32,33)22-20(28-18-12-11-15(13-30(18)22)36-14-7-4-3-5-8-14)29-21(31)16-9-6-10-17(19(16)27)38(34,35)23(24,25)26/h3-13H,2,27H2,1H3,(H,29,31)
AKDWWUXNOLPFND-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(NC(=O)C2=C(N)C(=CC=C2)[S](=O)(=O)C(F)(F)F)N=C2C=CC(OC3=CC=CC=C3)=CN12
C23H19F3N4O6S2
null
null
2-amino-N-[3-(ethanesulfonyl)-6-phenoxyimidazo[1,2-a]pyridin-2-yl]-3-trifluoromethanesulfonylbenzamide
null
null
null
InChI=1S/C42H40O10/c1-46-34-23-19-32(20-24-34)42(31-17-11-6-12-18-31,33-21-25-35(47-2)26-22-33)49-28-41(27-43)37(51-39(45)30-15-9-5-10-16-30)36(40(48-3)52-41)50-38(44)29-13-7-4-8-14-29/h4-26,36-37,40,43H,27-28H2,1-3H3/t36-,37+,40-,41+/m1/s1
AKDYQFBAWUKJTN-LWSAWFTNSA-N
CO[C@@H]1O[C@@](CO)(COC(C2=CC=CC=C2)(C2=CC=C(OC)C=C2)C2=CC=C(OC)C=C2)[C@@H](OC(=O)C2=CC=CC=C2)[C@H]1OC(=O)C1=CC=CC=C1
C42H40O10
COC1OC(CO)(COC(C2=CC=CC=C2)(C2=CC=C(OC)C=C2)C2=CC=C(OC)C=C2)C(OC(=O)C2=CC=CC=C2)C1OC(=O)C1=CC=CC=C1
null
(2S,3S,4R,5R)-4-(benzoyloxy)-2-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-2-(hydroxymethyl)-5-methoxyoxolan-3-yl benzoate
null
null
null
InChI=1S/C27H25N3O8S/c1-38-19-12-8-17(9-13-19)24(31)28-18-10-14-20(15-11-18)39(36,37)29-23(27(34)35)7-4-16-30-25(32)21-5-2-3-6-22(21)26(30)33/h2-3,5-6,8-15,23,29H,4,7,16H2,1H3,(H,28,31)(H,34,35)/t23-/m1/s1
AKEBHPSSDLQLPQ-HSZRJFAPSA-N
COC1=CC=C(C=C1)C(=O)NC1=CC=C(C=C1)[S](=O)(=O)N[C@H](CCCN1C(=O)C2=CC=CC=C2C1=O)C(O)=O
C27H25N3O8S
COC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC(CCCN3C(=O)C4=CC=CC=C4C3=O)C(=O)O
(2R)-5-(1,3-dioxoisoindol-2-yl)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]pentanoic acid
(2R)-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-2-[4-(4-methoxybenzamido)benzenesulfonamido]pentanoic acid
{"alternativeParents":["CHEMONTID:0004749","CHEMONTID:0000031","CHEMONTID:0000060","CHEMONTID:0000178","CHEMONTID:0004233","CHEMONTID:0000127","CHEMONTID:0004742","CHEMONTID:0000321","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0000128","CHEMONTID:0001585","CHEMONTID:0001658","CHEMONTID:0003137","CHEMONTID:000417...
{"us":1}
null
InChI=1S/C17H18F5N3O/c1-4-25-9-16(17(20,21)22,8-7-10(2)3)13-12(23-15(25)24-26)6-5-11(18)14(13)19/h5-6,10,26H,4,9H2,1-3H3,(H,23,24)/t16-/m1/s1
AKEDHLDOTVLZEY-MRXNPFEDSA-N
CCN1C[C@](C#CC(C)C)(C2=C(F)C(F)=CC=C2NC1=NO)C(F)(F)F
C17H18F5N3O
null
null
N-[(5S)-3-ethyl-6,7-difluoro-5-(3-methylbut-1-yn-1-yl)-5-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1,3-benzodiazepin-2-ylidene]hydroxylamine
null
null
null
InChI=1S/C9H13NO5/c1-14-9(13)8-5(2-3-11)15-7-4-6(12)10(7)8/h5,7-8,11H,2-4H2,1H3/t5-,7+,8+/m0/s1
AKEJTAUOHIRVJT-UIISKDMLSA-N
[H][C@@]12CC(=O)N1[C@H]([C@H](CCO)O2)C(=O)OC
C9H13NO5
[H]C12CC(=O)N1C(C(CCO)O2)C(=O)OC
null
methyl (2R,3S,5R)-3-(2-hydroxyethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
null
null
null
InChI=1S/C21H14BrF5N4O4/c1-30-20(32)31(29-28-30)15-3-2-4-16(35-21(25,26)27)13(15)10-34-17-6-5-11(7-14(17)22)18-8-12(9-33-18)19(23)24/h2-9,19H,10H2,1H3
AKENRMVEIXBUDC-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Br)C=C(C=C2)C2=CC(=CO2)C(F)F)C(OC(F)(F)F)=CC=C1
C21H14BrF5N4O4
null
null
1-[2-({2-bromo-4-[4-(difluoromethyl)furan-2-yl]phenoxy}methyl)-3-(trifluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H19N3O5S/c1-3-4-7-17-14(21)10(8-16-15(17)24-2)13(20)11(18(22)23)12(19)9-5-6-9/h8-9,19H,3-7H2,1-2H3
AKEULUVXCAIUCL-UHFFFAOYSA-N
CCCCN1C(SC)=NC=C(C(=O)C(=C(O)C2CC2)[N](=O)=O)C1=O
C15H19N3O5S
null
null
3-butyl-5-(3-cyclopropyl-3-hydroxy-2-nitroprop-2-enoyl)-2-(methylsulfanyl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C16H25NO2/c1-3-19-15(18)14(11-17)12-7-8-13-6-4-5-9-16(13,2)10-12/h12-14H,3-10H2,1-2H3
AKEVMVDNKFWYRD-UHFFFAOYSA-N
CCOC(=O)C(C#N)C1CCC2CCCCC2(C)C1
C16H25NO2
null
null
ethyl 2-(8a-methyl-decahydronaphthalen-2-yl)-2-cyanoacetate
null
null
null
InChI=1S/C19H18Cl2N2O3/c1-10(2)11-4-3-5-12(8-11)17-16(19(25)26-23-17)18(24)22-13-6-7-14(20)15(21)9-13/h3-10,16-17,23H,1-2H3,(H,22,24)
AKFCJKIOSDMFOA-UHFFFAOYSA-N
CC(C)C1=CC=CC(=C1)C1NOC(=O)C1C(=O)NC1=CC(Cl)=C(Cl)C=C1
C19H18Cl2N2O3
null
null
N-(3,4-dichlorophenyl)-5-oxo-3-[3-(propan-2-yl)phenyl]-1,2-oxazolidine-4-carboxamide
null
null
null
InChI=1S/C20H19F6N3O4/c1-9-5-4-6-11(19(21,22)23)14(9)15-16(33-18(32)27-3)12-7-28(10(2)30)13(20(24,25)26)8-29(12)17(15)31/h4-6,12-13H,7-8H2,1-3H3,(H,27,32)
AKFDGYWHWCPNBD-UHFFFAOYSA-N
CNC(=O)OC1=C(C(=O)N2CC(N(CC12)C(C)=O)C(F)(F)F)C1=C(C=CC=C1C)C(F)(F)F
C20H19F6N3O4
null
null
2-acetyl-7-[2-methyl-6-(trifluoromethyl)phenyl]-6-oxo-3-(trifluoromethyl)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-8-yl N-methylcarbamate
null
null
null
InChI=1S/C10H19N5O3S/c16-19(17,18)8-4-7-11-10(5-2-1-3-6-10)9-12-14-15-13-9/h11H,1-8H2,(H,16,17,18)(H,12,13,14,15)
AKFDSKANFFSNLP-UHFFFAOYSA-N
O[S](=O)(=O)CCCNC1(CCCCC1)C1=NN=NN1
C10H19N5O3S
C1CCC(CC1)(C2=NNN=N2)NCCCS(=O)(=O)O
3-[[1-(2H-tetrazol-5-yl)cyclohexyl]amino]propane-1-sulfonic acid
3-{[1-(1H-1,2,3,4-tetrazol-5-yl)cyclohexyl]amino}propane-1-sulfonic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002674","CHEMONTID:0000111","CHEMONTID:0001157","CHEMONTID:0001179","CHEMONTID:0004144","CHEMONTID:0003311","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Cyclohexylamine","Aralkylamine","Azole","Organic sulfoni...
{"us":9}
null
InChI=1S/C20H20ClN7O3/c1-4-13-6-5-7-17(27-20(29)26(2)24-25-27)16(13)12-31-15-10-8-14(9-11-15)28-22-18(21)19(23-28)30-3/h5-11H,4,12H2,1-3H3
AKFHCYJEHCKBSD-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CC=C(C=C1)N1N=C(Cl)C(OC)=N1
C20H20ClN7O3
null
null
1-(2-{[4-(4-chloro-5-methoxy-2H-1,2,3-triazol-2-yl)phenoxy]methyl}-3-ethylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C13H14F3NOSe/c1-9(2)18-12(8-19-13(14,15)16)11-5-3-10(7-17)4-6-11/h3-6,9,12H,8H2,1-2H3
AKFJOOWRIUOHJP-UHFFFAOYSA-N
CC(C)OC(C[Se]C(F)(F)F)C1=CC=C(C=C1)C#N
C13H14F3NOSe
null
null
4-[1-(propan-2-yloxy)-2-[(trifluoromethyl)selanyl]ethyl]benzonitrile
null
null
null
InChI=1S/2C20H23NO4.C6H13N.2Cl.H3N.Pt/c2*1-15(20(24)21-13-6-5-12-19(22)23)16-8-7-11-18(14-16)25-17-9-3-2-4-10-17;7-6-4-2-1-3-5-6;;;;/h2*2-4,7-11,14-15H,5-6,12-13H2,1H3,(H,21,24)(H,22,23);6H,1-5,7H2;;;1H3;/q;;;2*-1;;+4/p-2
AKFKAQXOWFGPKO-UHFFFAOYSA-L
CC(C(=O)NCCCCC(=O)[O-][Pt+4]([NH3])([Cl-])([Cl-])([NH2]C1CCCCC1)[O-]C(=O)CCCCNC(=O)C(C)C1=CC(OC2=CC=CC=C2)=CC=C1)C1=CC(OC2=CC=CC=C2)=CC=C1
C46H60Cl2N4O8Pt
null
null
null
null
null
null
InChI=1S/C14H8N2O2S3/c17-21(18)12-8-4-1-5-9(12)13(16-21)20-14-15-10-6-2-3-7-11(10)19-14/h1-8H
AKFMBRBVLSAADK-UHFFFAOYSA-N
C1=CC=C2C(=C1)C(=NS2(=O)=O)SC3=NC4=CC=CC=C4S3
C14H8N2O2S3
C1=CC=C2C(=C1)C(=NS2(=O)=O)SC3=NC4=CC=CC=C4S3
3-(1,3-benzothiazol-2-ylsulfanyl)-1,2-benzothiazole 1,1-dioxide
3-(1,3-benzothiazol-2-ylsulfanyl)-1λ⁶,2-benzothiazole-1,1-dione
{"alternativeParents":["CHEMONTID:0004631","CHEMONTID:0002448","CHEMONTID:0000095","CHEMONTID:0000270","CHEMONTID:0004144","CHEMONTID:0003260","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000311","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"wo":1}
null
InChI=1S/C23H23N3O5S3/c27-22-19(23-24-17(14-33-23)15-34(28,29)21-2-1-11-32-21)12-16-3-4-18(13-20(16)25-22)31-10-7-26-5-8-30-9-6-26/h1-4,11-14H,5-10,15H2,(H,25,27)
AKFNAOBMSIFFLY-UHFFFAOYSA-N
O=C1NC2=CC(OCCN3CCOCC3)=CC=C2C=C1C1=NC(C[S](=O)(=O)C2=CC=CS2)=CS1
C23H23N3O5S3
O=C1NC2=CC(OCCN3CCOCC3)=CC=C2C=C1C1=NC(CS(=O)(=O)C2=CC=CS2)=CS1
null
7-[2-(morpholin-4-yl)ethoxy]-3-{4-[(thiophene-2-sulfonyl)methyl]-1,3-thiazol-2-yl}-1,2-dihydroquinolin-2-one
null
null
null
InChI=1S/C15H21IO2/c1-2-7-14(12-8-4-3-5-9-12)18-15-13(16)10-6-11-17-15/h1,8,13-15H,3-7,9-11H2/t13-,14-,15+/m1/s1
AKFNDMQEAJASFG-OSLIHGISSA-N
I[C@@H]1CCCO[C@H]1O[C@H](CC#C)C1=CCCCC1
C15H21IO2
IC1CCCOC1OC(CC#C)C1=CCCCC1
(2S,3R)-2-[(1R)-1-(cyclohexen-1-yl)but-3-ynoxy]-3-iodooxane
(2S,3R)-2-{[(1R)-1-(cyclohex-1-en-1-yl)but-3-yn-1-yl]oxy}-3-iodooxane
{"alternativeParents":["CHEMONTID:0004140","CHEMONTID:0004478","CHEMONTID:0001656","CHEMONTID:0001518","CHEMONTID:0004150","CHEMONTID:0001028"],"directParent":"CHEMONTID:0002012","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic heteromonocyclic compounds","substituents":["Oxane","Ace...
null
null
InChI=1S/C21H19N5O/c27-26-19(14-5-6-14)20-17-7-8-21(11-18(17)24-25-20,15-3-1-9-22-12-15)16-4-2-10-23-13-16/h1-4,7-10,12-14,27H,5-6,11H2,(H,24,25)
AKFOJLQXAFYFDB-UHFFFAOYSA-N
C1CC1C(=NO)C2=NNC3=C2C=CC(C3)(C4=CN=CC=C4)C5=CN=CC=C5
C21H19N5O
C1CC1C(=NO)C2=NNC3=C2C=CC(C3)(C4=CN=CC=C4)C5=CN=CC=C5
N-[cyclopropyl-(6,6-dipyridin-3-yl-1,7-dihydroindazol-3-yl)methylidene]hydroxylamine
N-{[6,6-bis(pyridin-3-yl)-6,7-dihydro-1H-indazol-3-yl](cyclopropyl)methylidene}hydroxylamine
null
{"jp":1,"us":1}
null
InChI=1S/C23H17N3O/c27-23-21-15-19(8-4-7-18-5-2-1-3-6-18)9-10-22(21)25-17-26(23)16-20-11-13-24-14-12-20/h1-3,5-6,9-15,17H,7,16H2
AKFOYYXBYKQZDK-UHFFFAOYSA-N
C1=CC=C(C=C1)CC#CC2=CC3=C(C=C2)N=CN(C3=O)CC4=CC=NC=C4
C23H17N3O
C1=CC=C(C=C1)CC#CC2=CC3=C(C=C2)N=CN(C3=O)CC4=CC=NC=C4
6-(3-phenylprop-1-ynyl)-3-(pyridin-4-ylmethyl)quinazolin-4-one
6-(3-phenylprop-1-yn-1-yl)-3-[(pyridin-4-yl)methyl]-3,4-dihydroquinazolin-4-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000291","CHEMONTID:0000089","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Quinazoline","Pyrimidone","Monocyclic benzene moiety","P...
{"in":1,"wo":3,"cn":1,"ep":2,"ca":2,"us":5}
null
InChI=1S/C16H12BrFN4O3/c1-9-15(10-3-6-14(17)19-8-10)21(20(2)16(9)23)12-5-4-11(18)7-13(12)22(24)25/h3-8H,1-2H3
AKFRSXWGWFRSRZ-UHFFFAOYSA-N
CN1N(C(=C(C)C1=O)C1=CN=C(Br)C=C1)C1=C(C=C(F)C=C1)[N](=O)=O
C16H12BrFN4O3
null
null
5-(6-bromopyridin-3-yl)-1-(4-fluoro-2-nitrophenyl)-2,4-dimethyl-2,3-dihydro-1H-pyrazol-3-one
null
null
null
InChI=1S/C43H30N2/c1-43(2)36-11-7-9-32-34(27-15-19-29(20-16-27)38-13-3-5-23-44-38)25-31-26-35(33-10-8-12-37(43)42(33)40(31)41(32)36)28-17-21-30(22-18-28)39-14-4-6-24-45-39/h3-26H,1-2H3
AKFVTHNFTLTIEV-UHFFFAOYSA-N
CC1(C)C2=CC=CC3=C2C2=C4C(C=CC=C14)=C(C=C2C=C3C1=CC=C(C=C1)C1=CC=CC=N1)C1=CC=C(C=C1)C1=CC=CC=N1
C43H30N2
null
null
2-(4-{19,19-dimethyl-10-[4-(pyridin-2-yl)phenyl]pentacyclo[13.3.1.0⁵,¹⁸.0⁸,¹⁷.0¹¹,¹⁶]nonadeca-1,3,5(18),6,8,10,12,14,16-nonaen-6-yl}phenyl)pyridine
null
null
null
InChI=1S/C17H8F3N5O2/c18-17(19,20)12-7-24-16(25-8-12)27-15-11(9-26)3-4-22-14(15)10-1-2-13(5-21)23-6-10/h1-4,6-9H
AKFXJGRWLQBIQD-UHFFFAOYSA-N
FC(F)(F)C1=CN=C(OC2=C(N=CC=C2C=O)C2=CN=C(C=C2)C#N)N=C1
C17H8F3N5O2
FC(F)(F)C1=CN=C(OC2=C(N=CC=C2C=O)C2=CN=C(C=C2)C#N)N=C1
null
4-formyl-3-{[5-(trifluoromethyl)pyrimidin-2-yl]oxy}-[2,3'-bipyridine]-6'-carbonitrile
null
null
null
InChI=1S/C20H20BrClN2O4/c1-4-15(25)28-18-17(20(26)24(5-2)23-19(18)22)16-13-8-7-12(27-3)10-11(13)6-9-14(16)21/h7-8,10H,4-6,9H2,1-3H3
AKFXVUVRRJLBOQ-UHFFFAOYSA-N
CCN1N=C(Cl)C(OC(=O)CC)=C(C1=O)C1=C(Br)CCC2=CC(OC)=CC=C12
C20H20BrClN2O4
null
null
5-(2-bromo-6-methoxy-3,4-dihydronaphthalen-1-yl)-3-chloro-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C30H30Cl2N4O2/c1-30(2,24-10-8-22(9-11-24)23-7-5-6-21(14-23)18-33)36(29(38)20-35-12-3-4-13-35)19-28(37)34-27-16-25(31)15-26(32)17-27/h5-11,14-17H,3-4,12-13,19-20H2,1-2H3,(H,34,37)
AKGIRNJXSHNYDR-UHFFFAOYSA-N
CC(C)(N(CC(=O)NC1=CC(Cl)=CC(Cl)=C1)C(=O)CN1CCCC1)C1=CC=C(C=C1)C1=CC(=CC=C1)C#N
C30H30Cl2N4O2
CC(C)(c1ccc(-c2cccc(C#N)c2)cc1)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)CN1CCCC1
N-[2-[4-(3-cyanophenyl)phenyl]propan-2-yl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide
2-[N-(2-{3'-cyano-[1,1'-biphenyl]-4-yl}propan-2-yl)-2-(pyrrolidin-1-yl)acetamido]-N-(3,5-dichlorophenyl)acetamide
{"intermediateNodes":["CHEMONTID:0000348"],"alternativeParents":["CHEMONTID:0001892","CHEMONTID:0000060","CHEMONTID:0000285","CHEMONTID:0002811","CHEMONTID:0001530","CHEMONTID:0002564","CHEMONTID:0003282","CHEMONTID:0001030","CHEMONTID:0003449","CHEMONTID:0001664","CHEMONTID:0001663","CHEMONTID:0002239","CHEMONTID:0004...
null
null
InChI=1S/C18H16F3N5O2S/c19-18(20,21)17-24-16(25-28-17)14-8-6-13(7-9-14)15(12-23)26-29(27)11-5-3-1-2-4-10-22/h6-9H,1-5,11H2
AKGNPMMIBXDRBU-UHFFFAOYSA-N
FC(F)(F)C1=NC(=NO1)C1=CC=C(C=C1)C(=N[S](=O)CCCCCCC#N)C#N
C18H16F3N5O2S
null
null
4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzene-1-carbonimidoyl cyanide
null
null
null
InChI=1S/C14H30OSi/c1-9-11-12(3)13(10-2)15-16(7,8)14(4,5)6/h10,12-13H,2,9,11H2,1,3-8H3/t12-,13-/m0/s1
AKGRHIKXHCHKSS-STQMWFEESA-N
CCC[C@H](C)[C@H](C=C)O[Si](C)(C)C(C)(C)C
C14H30OSi
CCCC(C)C(C=C)O[Si](C)(C)C(C)(C)C
tert-butyl-dimethyl-[(3S,4S)-4-methylhept-1-en-3-yl]oxysilane
tert-butyldimethyl{[(3S,4S)-4-methylhept-1-en-3-yl]oxy}silane
{"alternativeParents":["CHEMONTID:0003200","CHEMONTID:0003998","CHEMONTID:0000323","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004479","intermediateNodes":["CHEMONTID:0004445"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0003194","substituents":["Trialkylhe...
null
null
InChI=1S/C26H40O5/c1-16(27)31-25(4)11-8-20-18-6-5-17-15-26(29,21-9-14-30-22(21)28)13-12-23(17,2)19(18)7-10-24(20,25)3/h17-21,29H,5-15H2,1-4H3/t17-,18+,19-,20-,21?,23-,24-,25-,26?/m0/s1
AKGSNSPVXHOGHT-XMHMVXQYSA-N
[H][C@@]12CC[C@](C)(OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(O)(CC[C@]12C)C1CCOC1=O
C26H40O5
[H]C12CCC(C)(OC(C)=O)C1(C)CCC1([H])C2([H])CCC2([H])CC(O)(CCC12C)C1CCOC1=O
null
(1S,3aS,3bR,5aS,9aS,9bS,11aS)-7-hydroxy-1,9a,11a-trimethyl-7-(2-oxooxolan-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl acetate
null
null
null
InChI=1S/C7H13N3S/c1-6(11-3-2-8)7-4-9-5-10-7/h4-6H,2-3,8H2,1H3,(H,9,10)
AKGUOPHIDRYMCY-UHFFFAOYSA-N
CC(SCCN)C1=CN=CN1
C7H13N3S
CC(C1=CN=CN1)SCCN
2-[1-(1H-imidazol-5-yl)ethylsulfanyl]ethanamine
2-{[1-(1H-imidazol-5-yl)ethyl]sulfanyl}ethan-1-amine
{"alternativeparents":["CHEMONTID:0004144","CHEMONTID:0003260","CHEMONTID:0003862","CHEMONTID:0004139","CHEMONTID:0000469","CHEMONTID:0004150"],"class":"CHEMONTID:0000436","directparent":"CHEMONTID:0000078","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aromatic heteromonocyclic compounds","...
{"ca":1,"gb":2}
null
InChI=1S/C16H22N2O2S/c19-15-14(16(20)18-10-11-4-1-2-5-11)12(7-8-17-15)13-6-3-9-21-13/h3,6,9,11-12,14H,1-2,4-5,7-8,10H2,(H,17,19)(H,18,20)
AKGWJRLEUULBEA-UHFFFAOYSA-N
O=C(NCC1CCCC1)C1C(CCNC1=O)C1=CC=CS1
C16H22N2O2S
null
null
N-(cyclopentylmethyl)-2-oxo-4-(thiophen-2-yl)piperidine-3-carboxamide
null
null
null
InChI=1S/C12H20S8/c1-9(13-1)2-16-12(7-19-17-5-10-3-14-10)8-20-18-6-11-4-15-11/h9-12H,1-8H2
AKGWYLYYDMCTDX-UHFFFAOYSA-N
C(SSCC1CS1)C(CSSCC1CS1)SCC1CS1
C12H20S8
C(SSCC1CS1)C(CSSCC1CS1)SCC1CS1
null
2-{[(3-{[(thiiran-2-yl)methyl]disulfanyl}-2-{[(thiiran-2-yl)methyl]sulfanyl}propyl)disulfanyl]methyl}thiirane
null
null
null
InChI=1S/C23H24N6O3S/c1-13(2)16-7-6-8-20(29-23(31)28(5)26-27-29)18(16)11-32-22-25-19(12-33-22)21-14(3)9-24-10-17(21)15(4)30/h6-10,12-13H,11H2,1-5H3
AKHDEFMGDIIOPE-UHFFFAOYSA-N
CC(C)C1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC(=CS1)C1=C(C)C=NC=C1C(C)=O
C23H24N6O3S
null
null
1-[2-({[4-(3-acetyl-5-methylpyridin-4-yl)-1,3-thiazol-2-yl]oxy}methyl)-3-(propan-2-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H24Cl2N2O2/c1-14-16(18(24)11-10-17(14)23)12-19-20(27)26(4)22(2,21(28)25(19)3)13-15-8-6-5-7-9-15/h5-11,19H,12-13H2,1-4H3
AKHHCBBKDKMVBN-UHFFFAOYSA-N
CN1C(CC2=C(C)C(Cl)=CC=C2Cl)C(=O)N(C)C(C)(CC2=CC=CC=C2)C1=O
C22H24Cl2N2O2
null
null
3-benzyl-6-[(3,6-dichloro-2-methylphenyl)methyl]-1,3,4-trimethylpiperazine-2,5-dione
null
null
null
InChI=1S/C26H30ClN3O3/c1-9-18-20(16-11-15(27)10-14(2)17(16)12-26(18,6)7)21-22(33-24(32)25(3,4)5)19(13-28)29-30(8)23(21)31/h10-11H,9,12H2,1-8H3
AKHLUUZCHOMVRR-UHFFFAOYSA-N
CCC1=C(C2=CC(Cl)=CC(C)=C2CC1(C)C)C1=C(OC(=O)C(C)(C)C)C(=NN(C)C1=O)C#N
C26H30ClN3O3
null
null
5-(7-chloro-2-ethyl-3,3,5-trimethyl-3,4-dihydronaphthalen-1-yl)-3-cyano-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C21H24N6O3S/c1-15-6-7-27(12-15)16-8-18(31(28,29)26(4)5)19(23-9-16)20-24-10-17(11-25-20)30-14-21(2,3)13-22/h6-12H,14H2,1-5H3
AKHPBCWLKWJTQQ-UHFFFAOYSA-N
CN(C)[S](=O)(=O)C1=C(N=CC(=C1)N1C=CC(C)=C1)C1=NC=C(OCC(C)(C)C#N)C=N1
C21H24N6O3S
null
null
2-[5-(2-cyano-2,2-dimethylethoxy)pyrimidin-2-yl]-N,N-dimethyl-5-(3-methyl-1H-pyrrol-1-yl)pyridine-3-sulfonamide
null
null
null
InChI=1S/C26H20N2O2/c1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28(30)26(22)25(21)27(17)29/h3-16H,1-2H3
AKHRFHRBCHZGBY-UHFFFAOYSA-N
CC1=[N](=O)C2=C3C(=CC=C2C(=C1)C1=CC=CC=C1)C(=CC(C)=[N]3=O)C1=CC=CC=C1
C26H20N2O2
CC1=CC(=C2C=CC3=C(C=C([N+](=O)C3=C2N1[O-])C)C4=CC=CC=C4)C5=CC=CC=C5
2,9-dimethyl-10-oxido-4,7-diphenyl-1,10-phenanthrolin-1-ium 1-oxide
2,9-dimethyl-4,7-diphenyl-1λ⁵,10λ⁵--1,10-phenanthroline-1,10-dione
{"alternativeParents":["CHEMONTID:0001626","CHEMONTID:0002317","CHEMONTID:0004152","CHEMONTID:0001764","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003609"],"directParent":"CHEMONTID:0002348","intermediateNodes":[...
null
null
InChI=1S/C21H20ClN3O2S.BrH/c1-27-20(26)18(9-5-8-16-6-3-2-4-7-16)15-28-21(23)25-24-14-17-10-12-19(22)13-11-17;/h2-14H,15H2,1H3,(H2,23,25);1H/b8-5+,18-9+,24-14+;
AKHUCYNGZNXJOZ-NCPCBQQYSA-N
Br.COC(=O)C(\CS\C(N)=N\N=C\C1=CC=C(Cl)C=C1)=C\C=C\C1=CC=CC=C1
C21H21BrClN3O2S
null
null
methyl (2Z,4E)-2-({[(E)-N'-[(E)-[(4-chlorophenyl)methylidene]amino]carbamimidoyl]sulfanyl}methyl)-5-phenylpenta-2,4-dienoate hydrobromide
null
null
null
InChI=1S/C12H17N3O/c1-16-12-3-2-10(7-14-12)15-5-4-9-6-13-11(9)8-15/h2-3,7,9,11,13H,4-6,8H2,1H3/t9-,11-/m0/s1
AKHVAZATPKHABW-ONGXEEELSA-N
[H][C@]12CN[C@@]1([H])CN(CC2)C1=CN=C(OC)C=C1
C12H17N3O
COc1ccc(N2CC[C@H]3CN[C@H]3C2)cn1
(1S,6R)-4-(6-methoxypyridin-3-yl)-4,7-diazabicyclo[4.2.0]octane
(1R,6S)-3-(6-methoxypyridin-3-yl)-3,8-diazabicyclo[4.2.0]octane
{"alternativeParents":["CHEMONTID:0000283","CHEMONTID:0000128","CHEMONTID:0000195","CHEMONTID:0004144","CHEMONTID:0000102","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003901","intermediateNodes":["CHEMONTID:0002452","CHEMONTID:0002454"],"kingdom":"CHEMONTID:0000000","molecula...
null
null
InChI=1S/C20H26O6/c21-16(15-26-17-10-5-3-6-11-17)9-4-1-2-7-12-18(22)19(23)13-8-14-20(24)25/h1-7,9-12,16,18-19,21-23H,8,13-15H2,(H,24,25)/b2-1-,9-4+,12-7+/t16-,18-,19+/m1/s1
AKHXHGREOFEJCT-JQHZMMSBSA-N
C1=CC=C(C=C1)OC[C@@H](/C=C/C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)O)O
C20H26O6
C1=CC=C(C=C1)OCC(C=CC=CC=CC(C(CCCC(=O)O)O)O)O
(5S,6R,7E,9Z,11E,13R)-5,6,13-trihydroxy-14-phenoxytetradeca-7,9,11-trienoic acid
(5S,6R,7E,9Z,11E,13R)-5,6,13-trihydroxy-14-phenoxytetradeca-7,9,11-trienoic acid
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000341","CHEMONTID:0000128","CHEMONTID:0000339","CHEMONTID:0001661","CHEMONTID:0002467","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002949","intermediateNodes":[...
null
null
InChI=1S/C24H21ClN4O5/c25-15-5-3-14(4-6-15)22-26-10-18(20(31)17-11-27-34-21(17)13-1-2-13)23(32)29(22)16-7-8-24(9-16)28-19(30)12-33-24/h3-6,10-11,13,16H,1-2,7-9,12H2,(H,28,30)
AKHYWEGBNASCRG-UHFFFAOYSA-N
ClC1=CC=C(C=C1)C1=NC=C(C(=O)C2=C(ON=C2)C2CC2)C(=O)N1C1CCC2(C1)NC(=O)CO2
C24H21ClN4O5
null
null
7-[2-(4-chlorophenyl)-5-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-oxo-1,6-dihydropyrimidin-1-yl]-1-oxa-4-azaspiro[4.4]nonan-3-one
null
null
null
InChI=1S/C39H69N11O12S/c1-8-21(6)32(38(60)49-27(39(61)62)17-30(43)53)50-37(59)26(16-20(4)5)48-35(57)23(10-12-29(42)52)45-31(54)18-44-34(56)24(13-14-63-7)46-36(58)25(15-19(2)3)47-33(55)22(40)9-11-28(41)51/h19-27,32H,8-18,40H2,1-7H3,(H2,41,51)(H2,42,52)(H2,43,53)(H,44,56)(H,45,54)(H,46,58)(H,47,55)(H,48,57)(H,49,60)(H,50...
AKHZLDJAFKOWRJ-DSUVSHDVSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(O)=O
C39H69N11O12S
null
null
(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-4-methylpentanamido]-4-(methylsulfanyl)butanamido]acetamido}-4-carbamoylbutanamido]-4-methylpentanamido]-3-methylpentanamido]-3-carbamoylpropanoic acid
null
null
null
InChI=1S/C24H32N4O5S2/c1-6-9-12-32-23(31)21(33-22(30)15(4)7-2)28(17(14-25)18-11-10-13-34-18)20(29)19-16(8-3)27-24(26-5)35-19/h10-11,13,15,17,21H,6-9,12H2,1-5H3,(H,26,27)
AKICMNXAUIAMRD-UHFFFAOYSA-N
CCCCOC(=O)C(OC(=O)C(C)CC)N(C(C#N)C1=CC=CS1)C(=O)C1=C(CC)N=C(NC)S1
C24H32N4O5S2
null
null
2-butoxy-1-{N-[cyano(thiophen-2-yl)methyl]-1-[4-ethyl-2-(methylamino)-1,3-thiazol-5-yl]formamido}-2-oxoethyl 2-methylbutanoate
null
null
null
InChI=1S/C19H14BrClFN3O4/c1-2-5-29-18(26)8-13(11-3-4-17(25(27)28)16(22)7-11)14(9-23)12-6-15(20)19(21)24-10-12/h2-4,6-7,10,13-14H,1,5,8H2/t13-,14-/m1/s1
AKIFTMZRVSIILJ-ZCWZLOQUSA-N
FC1=C(C=CC(=C1)[C@@H](CC(=O)OCC=C)[C@H](C#N)C1=CN=C(Cl)C(Br)=C1)[N](=O)=O
C19H14BrClFN3O4
null
null
prop-2-en-1-yl (3S,4S)-4-(5-bromo-6-chloropyridin-3-yl)-4-cyano-3-(3-fluoro-4-nitrophenyl)butanoate
null
null
null
InChI=1S/C17H14F2N2O3/c1-22-16-5-9-13(8-17(16)23-2)21-4-3-14(9)24-15-7-10(18)12(20)6-11(15)19/h3-8H,20H2,1-2H3
AKIGSTDLCZGJNE-UHFFFAOYSA-N
COC1=CC2=C(C=C1OC)C(OC1=C(F)C=C(N)C(F)=C1)=CC=N2
C17H14F2N2O3
COC1=CC2=C(C=CN=C2C=C1OC)OC3=C(C=C(C(=C3)F)N)F
4-(6,7-dimethoxyquinolin-4-yl)oxy-2,5-difluoroaniline
4-[(6,7-dimethoxyquinolin-4-yl)oxy]-2,5-difluoroaniline
{"alternativeParents":["CHEMONTID:0001253","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0000284","CHEMONTID:0001100","CHEMONTID:0000128","CHEMONTID:0000089","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0001517","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002463","...
{"wo":2}
null
InChI=1S/C24H24FN3O6S/c1-13-4-7-19(25)17(8-13)22-26-11-18(23(30)28(22)12-14(2)27-35(3,32)33)24(31)34-21-10-20(29)15-5-6-16(21)9-15/h4,7-8,10-11,15-16H,5-6,9,12H2,1-3H3
AKIHDQNJAFXPEL-UHFFFAOYSA-N
CC(CN1C(=O)C(=CN=C1C1=C(F)C=CC(C)=C1)C(=O)OC1=CC(=O)C2CCC1C2)=N[S](C)(=O)=O
C24H24FN3O6S
null
null
4-oxobicyclo[3.2.1]oct-2-en-2-yl 2-(2-fluoro-5-methylphenyl)-1-[2-(methanesulfonylimino)propyl]-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C36H54N2O2.C2H4O2.Al/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;1-2(3)4;/h17-22,29-30,39-40H,13-16H2,1-12H3;1H3,(H,3,4);/q;;+3/p-3
AKIHKFCFNOALPU-UHFFFAOYSA-K
CC([O-])=O.CC(C)(C)C1=CC(=C2[O-][Al+3]34[O-]C5=C(C=C(C=C5C=[N]3C3CCCCC3[N]4=CC2=C1)C(C)(C)C)C(C)(C)C)C(C)(C)C
C38H55AlN2O4
null
null
null
null
null
null
InChI=1S/C22H24N2O4/c1-24-19(22(25)28-4)12-17-16-7-5-6-8-18(16)23-20(17)21(24)13-9-14(26-2)11-15(10-13)27-3/h5-11,19,21,23H,12H2,1-4H3/t19-,21-/m0/s1
AKILEQSMQALMPV-FPOVZHCZSA-N
CN1[C@@H](CC2=C([C@@H]1C3=CC(=CC(=C3)OC)OC)NC4=CC=CC=C24)C(=O)OC
C22H24N2O4
CN1C(CC2=C(C1C3=CC(=CC(=C3)OC)OC)NC4=CC=CC=C24)C(=O)OC
methyl (1S,3S)-1-(3,5-dimethoxyphenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
methyl (1S,3S)-1-(3,5-dimethoxyphenyl)-2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
{"alternativeParents":["CHEMONTID:0000394","CHEMONTID:0001914","CHEMONTID:0004196","CHEMONTID:0004111","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0003899","CHEMONTID:0003416","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:000183...
null
null
InChI=1S/C16H10BrN5O2/c1-23-11-2-3-12(19-9-11)15-13(4-5-14(17)22-15)24-16-20-7-10(6-18)8-21-16/h2-5,7-9H,1H3
AKILVQDQKZLVNT-UHFFFAOYSA-N
COC1=CC=C(N=C1)C1=C(OC2=NC=C(C=N2)C#N)C=CC(Br)=N1
C16H10BrN5O2
null
null
2-({6-bromo-5'-methoxy-[2,2'-bipyridin]-3-yl}oxy)pyrimidine-5-carbonitrile
null
null
null
InChI=1S/C33H19BrN4O3/c1-17-27(23-8-4-5-9-24(23)35-17)28-29-31-30(37-26-16-20(38(39)40)14-15-25(26)36-31)21-6-2-3-7-22(21)33(29)41-32(28)18-10-12-19(34)13-11-18/h2-16,35H,1H3
AKIMLVXPDZOWLR-UHFFFAOYSA-N
CC1=C(C2=CC=CC=C2N1)C1=C(OC2=C1C1=C(N=C3C=C(C=CC3=N1)[N](=O)=O)C1=CC=CC=C21)C1=CC=C(Br)C=C1
C33H19BrN4O3
null
null
4-(4-bromophenyl)-3-(2-methyl-1H-indol-3-yl)-17-nitro-5-oxa-14,21-diazapentacyclo[11.8.0.0²,⁶.0⁷,¹².0¹⁵,²⁰]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene
null
null
null
InChI=1S/C10H8.2C7H7NO.2C5H5.2Nb/c1-2-6-9(5-1)10-7-3-4-8-10;2*1-9-7-4-2-6(8)3-5-7;2*1-2-4-5-3-1;;/h1-8H;2*2-5H,1H3;2*1-5H;;/q3*-2;2*-1;2*+4
AKIUBQWXYIYILJ-UHFFFAOYSA-N
[Nb+4]123456789%10%11%12[Nb+4]%13%14%15%16%17%18%19%20([C-]%21([C-]11[CH]2=[CH]3[CH]4=[CH]51)[CH]%13=[CH]%14[CH]%15=[CH]%16%21)([CH]1=[CH]%17[CH-]%18[CH]%19=[CH]%201)([N--]6C1=CC=C(OC)C=C1)[N--]7C1=CC=C(OC)C=C1.[CH]81=[CH]9[CH-]%10[CH]%11=[CH]%121 |c:6,10,15,19,23,29,41,52,55,61,t:35,37,46,48,(2.66,7.91,;11.28,7.93,;8....
C34H32N2Nb2O2
[Nb+4]123456789%10%11%12[Nb+4]%13%14%15%16%17%18%19%20([C-]%21([C-]11[CH]2=[CH]3[CH]4=[CH]51)[CH]%13=[CH]%14[CH]%15=[CH]%16%21)([CH]1=[CH]%17[CH-]%18[CH]%19=[CH]%201)([N--]6C1=CC=C(OC)C=C1)[N--]7C1=CC=C(OC)C=C1.[CH]81=[CH]9[CH-]%10[CH]%11=[CH]%121
null
13',14'-bis(4-methoxyphenyl)-13'λ¹,14'λ¹-dispiro[1-niobapentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane-1,12'-[13λ¹,14λ¹]diaza-[1,12]diniobatridecacyclo[10.1.1.0¹,³.0¹,⁴.0¹,⁵.0¹,⁶.0¹,¹².0²,⁶.0⁷,¹¹.0⁷,¹².0⁸,¹².0⁹,¹².0¹⁰,¹²]tetradecane-1',1''-[1]niobapentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexan]-2,2',2'',4,4',4'',8',10'-octaen-1,1,1,1,1...
null
null
null
InChI=1S/C14H6ClF6N5O/c15-8-4-23-12(24-5-8)27-10-9(16)1-2-22-11(10)26-6-7(3-25-26)13(17,18)14(19,20)21/h1-6H
AKIVDBCXHAZAFB-UHFFFAOYSA-N
FC1=CC=NC(N2C=C(C=N2)C(F)(F)C(F)(F)F)=C1OC1=NC=C(Cl)C=N1
C14H6ClF6N5O
null
null
5-chloro-2-({4-fluoro-2-[4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-1-yl]pyridin-3-yl}oxy)pyrimidine
null
null
null
InChI=1S/C68H54O19/c69-59(44-25-9-1-10-26-44)77-41-52-54(81-62(72)47-31-15-4-16-32-47)56(83-64(74)49-35-19-6-20-36-49)57(84-65(75)50-37-21-7-22-38-50)67(80-52)87-68(43-79-61(71)46-29-13-3-14-30-46)58(85-66(76)51-39-23-8-24-40-51)55(82-63(73)48-33-17-5-18-34-48)53(86-68)42-78-60(70)45-27-11-2-12-28-45/h1-40,52-58,67H,41...
AKIVKIDZMLQJCH-VGRRUNOQSA-N
O=C(OC[C@H]1O[C@@](COC(=O)C2=CC=CC=C2)(O[C@H]2O[C@H](COC(=O)C3=CC=CC=C3)[C@@H](OC(=O)C3=CC=CC=C3)[C@@H](OC(=O)C3=CC=CC=C3)[C@H]2OC(=O)C2=CC=CC=C2)[C@@H](OC(=O)C2=CC=CC=C2)[C@@H]1OC(=O)C1=CC=CC=C1)C1=CC=CC=C1
C68H54O19
null
null
[(2S,3S,4R,5R)-3,4-bis(benzoyloxy)-5-[(benzoyloxy)methyl]-2-{[(2R,3R,4R,5R,6R)-3,4,5-tris(benzoyloxy)-6-[(benzoyloxy)methyl]oxan-2-yl]oxy}oxolan-2-yl]methyl benzoate
null
null
null
InChI=1S/C15H20N2O/c1-16(13-7-3-2-4-8-13)14(18)17-12-6-5-9-15(17)10-11-15/h2-4,7-8H,5-6,9-12H2,1H3
AKJCMZMAXRJKIU-UHFFFAOYSA-N
CN(C(=O)N1CCCCC11CC1)C1=CC=CC=C1
C15H20N2O
null
null
N-methyl-N-phenyl-4-azaspiro[2.5]octane-4-carboxamide
null
null
null
InChI=1S/C43H52N6O4/c1-43(2,3)53-42(50)49-27-25-47(26-28-49)22-19-32-20-23-48(24-21-32)35-15-16-36-38(29-35)46(4)45-40(36)37-17-18-39(51-30-33-11-7-5-8-12-33)44-41(37)52-31-34-13-9-6-10-14-34/h5-18,29,32H,19-28,30-31H2,1-4H3
AKJHMRLOZNVGQT-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCN(CC1)CCC2CCN(CC2)C3=CC4=C(C=C3)C(=NN4C)C5=C(N=C(C=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7
C43H52N6O4
CC(C)(C)OC(=O)N1CCN(CC1)CCC2CCN(CC2)C3=CC4=C(C=C3)C(=NN4C)C5=C(N=C(C=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7
tert-butyl 4-[2-[1-[3-[2,6-bis(phenylmethoxy)pyridin-3-yl]-1-methylindazol-6-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate
tert-butyl 4-[2-(1-{3-[2,6-bis(benzyloxy)pyridin-3-yl]-1-methyl-1H-indazol-6-yl}piperidin-4-yl)ethyl]piperazine-1-carboxylate
null
null
null
InChI=1S/C29H49N9O11/c1-13(2)6-18(25(44)35-19(7-16-8-31-12-33-16)26(45)38-23(15(5)41)29(48)49)36-28(47)22(14(3)4)37-27(46)20(11-40)34-21(42)9-32-24(43)17(30)10-39/h8,12-15,17-20,22-23,39-41H,6-7,9-11,30H2,1-5H3,(H,31,33)(H,32,43)(H,34,42)(H,35,44)(H,36,47)(H,37,46)(H,38,45)(H,48,49)/t15-,17+,18+,19+,20+,22+,23+/m1/s1
AKJLEMKRFJJGSK-BLJNDDSPSA-N
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
C29H49N9O11
null
null
(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-amino-3-hydroxypropanamido]acetamido}-3-hydroxypropanamido]-3-methylbutanamido]-4-methylpentanamido]-3-(1H-imidazol-5-yl)propanamido]-3-hydroxybutanoic acid
null
null
null
InChI=1S/C41H47N7O4/c1-4-5-6-7-8-9-10-11-21-28-34(49)42-37-36(39(51)47(45-37)32-24-17-13-18-25-32)41(30(3)44-48(40(41)52)33-26-19-14-20-27-33)35-29(2)43-46(38(35)50)31-22-15-12-16-23-31/h12-20,22-27,35-36H,4-11,21,28H2,1-3H3,(H,42,45,49)
AKJPXYZVXKVKET-UHFFFAOYSA-N
CCCCCCCCCCCC(=O)NC1=NN(C(=O)C1C1(C2C(C)=NN(C2=O)C2=CC=CC=C2)C(C)=NN(C1=O)C1=CC=CC=C1)C1=CC=CC=C1
C41H47N7O4
CCCCCCCCCCCC(=O)NC1=NN(C(=O)C1C1(C2C(C)=NN(C2=O)C2=CC=CC=C2)C(C)=NN(C1=O)C1=CC=CC=C1)C1=CC=CC=C1
null
N-(4-{3,3'-dimethyl-5,5'-dioxo-1,1'-diphenyl-1H,1'H,4H,4'H,5H,5'H-[4,4'-bipyrazol]-4-yl}-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-3-yl)dodecanamide
null
null
null
InChI=1S/C14H10BrFN2O4/c15-8-3-17-14(18-4-8)22-11-2-9(16)1-7-6-21-13(20)10(5-19)12(7)11/h1-4,10,19H,5-6H2
AKJQRCDNEWWADU-UHFFFAOYSA-N
OCC1C(=O)OCC2=CC(F)=CC(OC3=NC=C(Br)C=N3)=C12
C14H10BrFN2O4
null
null
5-[(5-bromopyrimidin-2-yl)oxy]-7-fluoro-4-(hydroxymethyl)-3,4-dihydro-1H-2-benzopyran-3-one
null
null
null
InChI=1S/C17H26O5/c1-5-6-12-17(15(18)19-2,16(20-3)21-4)22-13-14-10-8-7-9-11-14/h7-11,16H,5-6,12-13H2,1-4H3/t17-/m0/s1
AKJTYZCQMKXQHW-KRWDZBQOSA-N
CCCC[C@@](C(OC)OC)(C(=O)OC)OCC1=CC=CC=C1
C17H26O5
CCCCC(C(OC)OC)(C(=O)OC)OCC1=CC=CC=C1
methyl (2R)-2-(dimethoxymethyl)-2-phenylmethoxyhexanoate
methyl (2R)-2-(benzyloxy)-2-(dimethoxymethyl)hexanoate
{"alternativeParents":["CHEMONTID:0000324","CHEMONTID:0003416","CHEMONTID:0001137","CHEMONTID:0001167","CHEMONTID:0001656","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002542","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic co...
null
null
InChI=1S/C22H21ClF2N6O2S/c1-5-12-20(26-29(2)21(12)25)13-9-18(33-4)19(10-15(13)23)34-11-14-16(24)7-6-8-17(14)31-22(32)30(3)27-28-31/h6-10H,5,11H2,1-4H3
AKJVPMGVLJNDGD-UHFFFAOYSA-N
CCC1=C(F)N(C)N=C1C1=CC(OC)=C(SCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C=C1Cl
C22H21ClF2N6O2S
null
null
1-[2-({[5-chloro-4-(4-ethyl-5-fluoro-1-methyl-1H-pyrazol-3-yl)-2-methoxyphenyl]sulfanyl}methyl)-3-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H17NO5/c21-20-4-3-12-6-17-18(24-9-23-17)7-13(12)15(20)5-11-1-2-16-19(14(11)8-20)25-10-22-16/h1-2,6-7,15H,3-5,8-10H2
AKKAUVGTMOYAED-UHFFFAOYSA-N
O=[N]12CCC3=CC4=C(OCO4)C=C3C1CC1=CC=C3OCOC3=C1C2
C19H17NO5
null
null
5,7,17,19-tetraoxa-13λ⁵-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁵,²³.0¹⁶,²⁰]tetracosa-2,4(8),9,15,20,22-hexaen-13-one
null
null
null
InChI=1S/C32H41N3O8/c1-31(2,3)42-28(38)17-16-23-14-10-11-15-24(23)18-25(29(39)41-21-22-12-8-7-9-13-22)35-27(37)20-33-26(36)19-34-30(40)43-32(4,5)6/h7-17,25H,18-21H2,1-6H3,(H,33,36)(H,34,40)(H,35,37)/b17-16+/t25-/m0/s1
AKKCGJXZEMQSPW-OSBDDZKNSA-N
CC(C)(C)OC(=O)NCC(=O)NCC(=O)N[C@@H](CC1=C(\C=C\C(=O)OC(C)(C)C)C=CC=C1)C(=O)OCC1=CC=CC=C1
C32H41N3O8
null
null
tert-butyl (2E)-3-{2-[(2S)-3-(benzyloxy)-2-[2-(2-{[(tert-butoxy)carbonyl]amino}acetamido)acetamido]-3-oxopropyl]phenyl}prop-2-enoate
null
null
null
InChI=1S/C23H15Cl2F6N5O7/c1-9(37)14-16(23(29,30)31)34-36(15-12(24)7-11(8-13(15)25)22(26,27)28)17(14)33-21(40)43-20(18(38)35-41-2)42-19(39)10-3-5-32-6-4-10/h3-8,20H,1-2H3,(H,33,40)(H,35,38)
AKKVKEOSJRROQF-UHFFFAOYSA-N
CONC(=O)C(OC(=O)NC1=C(C(C)=O)C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C(F)(F)F)OC(=O)C1=CC=NC=C1
C23H15Cl2F6N5O7
CONC(=O)C(OC(=O)NC1=C(C(C)=O)C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C(F)(F)F)OC(=O)C1=CC=NC=C1
null
[({4-acetyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-1H-pyrazol-5-yl}carbamoyl)oxy](methoxycarbamoyl)methyl pyridine-4-carboxylate
null
null
null
InChI=1S/C26H31N5O8Si/c32-26(22-14-23(30(33)34)16-24(15-22)31(35)36)29-25(21-7-2-1-3-8-21)18-28-11-10-27-17-20-6-4-5-19(13-20)9-12-40(37,38)39/h1-8,13-16,25,27-28,37-39H,9-12,17-18H2,(H,29,32)/t25-/m1/s1
AKLBKIUWTPKAAH-RUZDIDTESA-N
O[Si](O)(O)CCC1=CC=CC(CNCCNC[C@@H](NC(=O)C2=CC(=CC(=C2)[N](=O)=O)[N](=O)=O)C2=CC=CC=C2)=C1
C26H31N5O8Si
null
null
3,5-dinitro-N-[(1S)-1-phenyl-2-({2-[({3-[2-(trihydroxysilyl)ethyl]phenyl}methyl)amino]ethyl}amino)ethyl]benzamide
null
null
null
InChI=1S/C19H11F3N4O2/c20-14-3-1-2-11(5-14)15(6-18(27)28-19(21)22)16(8-24)13-4-12(7-23)17(9-25)26-10-13/h1-5,10,15-16,19H,6H2/t15-,16-/m0/s1
AKLBZJFWECGIRM-HOTGVXAUSA-N
FC(F)OC(=O)C[C@H]([C@@H](C#N)C1=CN=C(C#N)C(=C1)C#N)C1=CC(F)=CC=C1
C19H11F3N4O2
null
null
difluoromethyl (3R,4R)-4-cyano-4-(5,6-dicyanopyridin-3-yl)-3-(3-fluorophenyl)butanoate
null
null
null
InChI=1S/C40H27N6O4.Fe.NO/c1-22-4-10-25(11-5-22)36-28-16-18-30(41-28)37(26-12-6-23(2)7-13-26)39-34(45(47)48)20-32(43-39)33-21-35(46(49)50)40(44-33)38(31-19-17-29(36)42-31)27-14-8-24(3)9-15-27;;1-2/h4-21H,1-3H3;;/q-3;+2;+1/b36-28-,39-37?,40-38?;;
AKLIRPAWRVQPCV-LVCUTYMISA-N
CC1=CC=C(C=C1)C1=C2C=CC3=C(C4=C(C=C5[N-]4[Fe++]4([N]#[O+])([N-]23)[N-]2C5=CC(=C2C(=C2C=CC1=[N]42)C1=CC=C(C)C=C1)[N](=O)=O)[N](=O)=O)C1=CC=C(C)C=C1 |c:3,5,8,10,16,30,35,38,47,61,t:1,12,14,28,33,42,44,56,58,(9.4,,;9.4,1.54,;10.73,2.31,;10.73,3.85,;9.4,4.62,;8.06,3.85,;8.06,2.31,;9.4,6.16,;10.71,6.76,;12.04,5.99,;13.11,7....
C40H27FeN7O5
null
null
null
null
null
null
InChI=1S/C9H19NO.ClH/c1-2-3-4-5-6-9(11)7-8-10;/h2-8,10H2,1H3;1H
AKLJCIYOXNTWHY-UHFFFAOYSA-N
Cl.CCCCCCC(=O)CCN
C9H20ClNO
CCCCCCC(=O)CCN.Cl
1-aminononan-3-one;hydrochloride
1-aminononan-3-one hydrochloride
{"alternativeparents":["CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0003921","CHEMONTID:0004150"],"class":"CHEMONTID:0000323","directparent":"CHEMONTID:0000280","intermediatenodes":["CHEMONTID:0000118"],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0001831"...
null
null
InChI=1S/C15H15F3N4O2/c16-15(17,18)24-10-2-1-9-12-11(10)14(23)20-5-6-22(12)13(21-9)8-3-4-19-7-8/h1-2,8,19H,3-7H2,(H,20,23)
AKLJGOBFIAVEEK-UHFFFAOYSA-N
FC(F)(F)OC1=CC=C2N=C(C3CCNC3)N3CCNC(=O)C1=C23
C15H15F3N4O2
null
null
2-(pyrrolidin-3-yl)-7-(trifluoromethoxy)-1,3,10-triazatricyclo[6.4.1.0⁴,¹³]trideca-2,4,6,8(13)-tetraen-9-one
null
null
null
InChI=1S/C29H34N8O7/c1-17(16-42-3)32-21-10-22(31-13-20(21)12-30)33-29(41)37-6-4-5-18-9-19(14-36-8-7-35(2)15-23(36)38)26(34-27(18)37)28-43-24(39)11-25(40)44-28/h9-10,13,17,28H,4-8,11,14-16H2,1-3H3,(H2,31,32,33,41)/t17-/m1/s1
AKLNIXVQEUGCLF-QGZVFWFLSA-N
COC[C@@H](C)NC1=C(C=NC(NC(=O)N2CCCC3=CC(CN4CCN(C)CC4=O)=C(N=C23)C2OC(=O)CC(=O)O2)=C1)C#N
C29H34N8O7
null
null
N-(5-cyano-4-{[(2R)-1-methoxypropan-2-yl]amino}pyridin-2-yl)-7-(4,6-dioxo-1,3-dioxan-2-yl)-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-1,2,3,4-tetrahydro-1,8-naphthyridine-1-carboxamide
null
null
null
InChI=1S/C20H10N2O4/c23-17-7-8-18(24)21(17)14-5-6-15-16(10-14)20(26)22(19(15)25)13-4-3-11-1-2-12(11)9-13/h1-10H
AKLOUQCWHJWTRY-UHFFFAOYSA-N
C1=CC(=CC2=C1C=C2)N3C(=O)C4=C(C3=O)C=C(C=C4)N5C(=O)C=CC5=O
C20H10N2O4
C1=CC(=CC2=C1C=C2)N3C(=O)C4=C(C3=O)C=C(C=C4)N5C(=O)C=CC5=O
2-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)-5-(2,5-dioxopyrrol-1-yl)isoindole-1,3-dione
2-{bicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl}-5-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione
{"alternativeParents":["CHEMONTID:0000127","CHEMONTID:0003203","CHEMONTID:0001658","CHEMONTID:0002448","CHEMONTID:0000091","CHEMONTID:0003033","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0004749","intermediateNodes":["CHEMONTID:0001820"]...
{"us":1}
null
InChI=1S/C26H26FN5O3S/c1-15-8-11-24(35-4)28-25(15)18-12-22(34-3)23(13-20(18)27)36-14-19-17(16-9-10-16)6-5-7-21(19)32-26(33)31(2)29-30-32/h5-8,11-13,16H,9-10,14H2,1-4H3
AKLXBOWHIIHOJR-UHFFFAOYSA-N
COC1=NC(=C(C)C=C1)C1=CC(OC)=C(SCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)C=C1F
C26H26FN5O3S
null
null
1-[3-cyclopropyl-2-({[5-fluoro-2-methoxy-4-(6-methoxy-3-methylpyridin-2-yl)phenyl]sulfanyl}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C54H57BN2/c1-5-14-34(15-6-1)38-24-26-48-42(28-38)44-30-40(36-18-9-3-10-19-36)32-46-53(44)56(48)50-22-13-23-51-52(50)55(46)47-33-41(37-20-11-4-12-21-37)31-45-43-29-39(35-16-7-2-8-17-35)25-27-49(43)57(51)54(45)47/h13,22-37H,1-12,14-21H2
AKMADEKQFXCKPW-UHFFFAOYSA-N
C1CCC(CC1)C1=CC=C2N3C4=C(C=C(C=C4B4C5=CC(=CC6=C5N(C5=CC=C(C=C65)C5CCCCC5)C5=C4C3=CC=C5)C3CCCCC3)C3CCCCC3)C2=C1
C54H57BN2
null
null
4,9,23,28-tetracyclohexyl-13,19-diaza-1-boranonacyclo[16.12.1.1²,⁶.1¹⁹,²⁶.0⁷,¹².0¹⁴,³¹.0²⁰,²⁵.0¹³,³³.0³⁰,³²]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene
null
null
null
InChI=1S/C14H18O3/c1-12(15)5-3-4-10-17-11-13-6-8-14(16-2)9-7-13/h6-9,12,15H,4,10-11H2,1-2H3
AKMBDFULUWADBH-UHFFFAOYSA-N
COC1=CC=C(COCCC#CC(C)O)C=C1
C14H18O3
null
null
6-[(4-methoxyphenyl)methoxy]hex-3-yn-2-ol
null
null
null
InChI=1S/C18H24F3NO3/c1-4-15-16(13-5-6-13)17(25-12(3)23)14(11(2)22-15)7-9-24-10-8-18(19,20)21/h13H,4-10H2,1-3H3
AKMBIIITIBAFHG-UHFFFAOYSA-N
CCC1=C(C2CC2)C(OC(C)=O)=C(CCOCCC(F)(F)F)C(C)=N1
C18H24F3NO3
null
null
3-cyclopropyl-2-ethyl-6-methyl-5-[2-(3,3,3-trifluoropropoxy)ethyl]pyridin-4-yl acetate
null
null
null
InChI=1S/C38H24N4/c1-3-11-25(12-4-1)32-24-39-36(37-31(32)23-29-15-7-9-17-33(29)40-37)27-21-19-26(20-22-27)35-30-16-8-10-18-34(30)41-38(42-35)28-13-5-2-6-14-28/h1-24H
AKMMZOOXGRQQSH-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=CN=C(C2=CC=C(C=C2)C2=NC(=NC3=C2C=CC=C3)C2=CC=CC=C2)C2=NC3=C(C=CC=C3)C=C12
C38H24N4
null
null
2-phenyl-4-(4-{4-phenylbenzo[b]1,7-naphthyridin-1-yl}phenyl)quinazoline
null
null
null
InChI=1S/C25H30N6/c1-14(2)22-20-12-17(24-29-25(31-30-24)18-6-5-9-26-13-18)7-8-21(20)28-23(22)19-10-15(3)27-16(4)11-19/h7-8,10-12,14,18,26,28H,5-6,9,13H2,1-4H3,(H,29,30,31)
AKMNKEJFSOCOEO-UHFFFAOYSA-N
CC1=CC(=CC(=N1)C)C2=C(C3=C(N2)C=CC(=C3)C4=NNC(=N4)C5CCCNC5)C(C)C
C25H30N6
CC1=CC(=CC(=N1)C)C2=C(C3=C(N2)C=CC(=C3)C4=NNC(=N4)C5CCCNC5)C(C)C
2-(2,6-dimethyl-4-pyridinyl)-5-(5-piperidin-3-yl-1H-1,2,4-triazol-3-yl)-3-propan-2-yl-1H-indole
2-(2,6-dimethylpyridin-4-yl)-5-[5-(piperidin-3-yl)-4H-1,2,4-triazol-3-yl]-3-(propan-2-yl)-1H-indole
null
null
null
InChI=1S/C32H39N3O2/c1-21(2)24-9-11-26(12-10-24)33-31(36)37-27-13-14-29-28(20-27)32(5)16-18-35(30(32)34(29)6)17-15-25-8-7-22(3)19-23(25)4/h7-14,19-21,30H,15-18H2,1-6H3,(H,33,36)/t30?,32-/m0/s1
AKMVLODGJKEJFN-AUPVMFHISA-N
[H]C12N(CCC3=C(C)C=C(C)C=C3)CC[C@@]1(C)C1=CC(OC(=O)NC3=CC=C(C=C3)C(C)C)=CC=C1N2C
C32H39N3O2
null
null
(3aS)-1-[2-(2,4-dimethylphenyl)ethyl]-3a,8-dimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-yl N-[4-(propan-2-yl)phenyl]carbamate
null
null
null