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chemical-structure

Dataset card Data Studio Files
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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/C23H31FN4OS/c1-27-12-10-20(25-23(29)26-22-9-5-13-30-22)21(27)16-28-11-4-6-17(15-28)14-18-7-2-3-8-19(18)24/h2-3,5,7-9,13,17,20-21H,4,6,10-12,14-16H2,1H3,(H2,25,26,29)
LSOOLTYHMFQFKD-UHFFFAOYSA-N
CN1CCC(NC(=O)NC2=CC=CS2)C1CN1CCCC(CC2=C(F)C=CC=C2)C1
C23H31FN4OS
null
null
3-[2-({3-[(2-fluorophenyl)methyl]piperidin-1-yl}methyl)-1-methylpyrrolidin-3-yl]-1-(thiophen-2-yl)urea
null
null
null
InChI=1S/C16H15N3/c1-12-7-9-14(10-8-12)19-11-16(17-18-19)15-6-4-3-5-13(15)2/h3-11H,1-2H3
LSOWRPCCXHYESE-UHFFFAOYSA-N
CC1=CC=C(C=C1)N2C=C(N=N2)C3=CC=CC=C3C
C16H15N3
CC1=CC=C(C=C1)N2C=C(N=N2)C3=CC=CC=C3C
4-(2-methylphenyl)-1-(4-methylphenyl)triazole
4-(2-methylphenyl)-1-(4-methylphenyl)-1H-1,2,3-triazole
null
null
null
InChI=1S/C25H28N4O8/c1-17(31)37-20(14-30)23(18-10-6-4-7-11-18)29(2)24(32)22(27-28-26)21(36-16-34-3)15-35-25(33)19-12-8-5-9-13-19/h4-14,20-23H,15-16H2,1-3H3/t20-,21+,22-,23+/m0/s1
LSPBTIZWNGRTAE-GSPCLOLRSA-N
COCO[C@H](COC(=O)C1=CC=CC=C1)[C@H](N=[N+]=[N-])C(=O)N(C)[C@@H]([C@@H](OC(C)=O)C=O)C1=CC=CC=C1
C25H28N4O8
COCOC(COC(=O)C1=CC=CC=C1)C(N=[N+]=[N-])C(=O)N(C)C(C(OC(C)=O)C=O)C1=CC=CC=C1
[(2S,3S)-4-[[(1R,2R)-2-acetyloxy-3-oxo-1-phenylpropyl]-methylamino]-3-azido-2-(methoxymethoxy)-4-oxobutyl] benzoate
(1R,2R)-1-[(2S,3S)-2-azido-4-(benzoyloxy)-3-(methoxymethoxy)-N-methylbutanamido]-3-oxo-1-phenylpropan-2-yl acetate
null
null
null
InChI=1S/C14H13N5O/c1-9(20)17-13-12-7-11(10-3-5-15-6-4-10)8-16-14(12)19(2)18-13/h3-8H,1-2H3,(H,17,18,20)
LSPCSVNHXULLKE-UHFFFAOYSA-N
CN1N=C(NC(C)=O)C2=CC(=CN=C12)C1=CC=NC=C1
C14H13N5O
CC(=O)NC1=NN(C2=NC=C(C=C12)C3=CC=NC=C3)C
N-(1-methyl-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-3-yl)acetamide
N-[1-methyl-5-(pyridin-4-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]acetamide
{"alternativeParents":["CHEMONTID:0000304","CHEMONTID:0004506","CHEMONTID:0003886","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0003922","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000326","intermediateNodes":[],"kingdom":"CHEMONT...
{"ca":1,"us":1}
null
InChI=1S/C19H17Cl2F6N7O3S/c1-28-16-15(38(36,37)19(25,26)27)13(17(35)30-3-2-4-31-33-6-5-29-9-33)32-34(16)14-11(20)7-10(8-12(14)21)18(22,23)24/h5-9,28,31H,2-4H2,1H3,(H,30,35)
LSPCUZAMDAKPKK-UHFFFAOYSA-N
CNC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C(=O)NCCCNN1C=CN=C1)[S](=O)(=O)C(F)(F)F
C19H17Cl2F6N7O3S
CNC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C(=O)NCCCNN1C=CN=C1)S(=O)(=O)C(F)(F)F
null
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-{3-[(1H-imidazol-1-yl)amino]propyl}-5-(methylamino)-4-trifluoromethanesulfonyl-1H-pyrazole-3-carboxamide
null
null
null
InChI=1S/C24H25F4N5O4S/c1-13(22(35)33(2)3)29-12-38-19-17(24(26,27)28)10-9-16(18(19)25)20(34)30-23-32-31-21(37-23)15-7-5-14(6-8-15)11-36-4/h5-10,13,29H,11-12H2,1-4H3,(H,30,32,34)
LSPHXSVIBGDYOP-UHFFFAOYSA-N
COCC1=CC=C(C=C1)C1=NN=C(NC(=O)C2=C(F)C(SCNC(C)C(=O)N(C)C)=C(C=C2)C(F)(F)F)O1
C24H25F4N5O4S
null
null
3-[({[1-(dimethylcarbamoyl)ethyl]amino}methyl)sulfanyl]-2-fluoro-N-{5-[4-(methoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl}-4-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C11H12BrF3O3/c12-5-10(6-16)17-7-8-1-3-9(4-2-8)18-11(13,14)15/h1-4,10,16H,5-7H2/t10-/m0/s1
LSPIGVQIUGGKJG-JTQLQIEISA-N
OC[C@H](CBr)OCC1=CC=C(OC(F)(F)F)C=C1
C11H12BrF3O3
null
null
(2R)-3-bromo-2-{[4-(trifluoromethoxy)phenyl]methoxy}propan-1-ol
null
null
null
InChI=1S/C17H23N5O2.2ClH/c1-12-19-11-15(16(21-12)20-10-14-6-4-8-24-14)17(23)22(2)13-5-3-7-18-9-13;;/h4,6,8,11,13,18H,3,5,7,9-10H2,1-2H3,(H,19,20,21);2*1H
LSPJKTMBCVCYPG-UHFFFAOYSA-N
CC1=NC=C(C(=N1)NCC2=CC=CO2)C(=O)N(C)C3CCCNC3.Cl.Cl
C17H25Cl2N5O2
CC1=NC=C(C(=N1)NCC2=CC=CO2)C(=O)N(C)C3CCCNC3.Cl.Cl
4-(furan-2-ylmethylamino)-N,2-dimethyl-N-piperidin-3-ylpyrimidine-5-carboxamide;dihydrochloride
4-{[(furan-2-yl)methyl]amino}-N,2-dimethyl-N-(piperidin-3-yl)pyrimidine-5-carboxamide dihydrochloride
null
null
null
InChI=1S/C23H19Cl3FN5OS/c1-4-18-22(26)16(25)9-19(28-18)13-8-12(2)21(10-17(13)27)34-11-14-15(24)6-5-7-20(14)32-23(33)31(3)29-30-32/h5-10H,4,11H2,1-3H3
LSPLDYIHKQGPOB-UHFFFAOYSA-N
CCC1=NC(=CC(Cl)=C1Cl)C1=CC(C)=C(SCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)C=C1F
C23H19Cl3FN5OS
null
null
1-[3-chloro-2-({[4-(4,5-dichloro-6-ethylpyridin-2-yl)-5-fluoro-2-methylphenyl]sulfanyl}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H18N3.2C17H14N3.Ir/c1-3-14-12-15(4-2)21-17(13-14)20-16(8-7-11-23-20)22-24-18-9-5-6-10-19(18)25(21)22;2*1-13(2)19-12-20(17-9-4-3-8-16(17)19)15-7-5-6-14(10-15)11-18;/h5-7,9-13H,3-4H2,1-2H3;2*3-6,8-10,13H,1-2H3;/q-1;2*-3;+7
LSPNYVIDEIIYEL-UHFFFAOYSA-N
C1(CC)=CC(=C2C(C3=C4[C-]([Ir+7]56(=[C--]7N(C(C)C)C8=CC=CC=C8N7C7=CC(=CC=[C-]57)C#N)(=[C--]5N(C(C)C)C7=CC=CC=C7N5C5=CC(=CC=[C-]65)C#N)[N]5=C4N2C2=CC=CC=C52)=CC=N3)=C1)CC
C56H46IrN9
null
null
4',4''-dicyano-10,12-diethyl-10',10''-bis(propan-2-yl)-1λ⁵-spiro[1λ⁵,8,16-triaza-22-iridahexacyclo[17.2.1.0²,⁷.0⁸,²¹.0⁹,¹⁴.0¹⁵,²⁰]docosane-22,8':1,8''-bis([1,10]diaza-[8]iridatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁶]hexadecane)]-1(21),2,2',2'',4,4',4'',6,6',6'',9,9'(22),9''(22),11,11',11'',13,13',13'',15(20),15',15'',16,18-tetraco...
null
null
null
InChI=1S/C11H14N2O.ClH/c1-8(14)13-10-6-9-4-2-3-5-11(9)12-7-10;/h2-5,10,12H,6-7H2,1H3,(H,13,14);1H
LSPSMPDOELPMHK-UHFFFAOYSA-N
Cl.CC(=O)NC1CNC2=CC=CC=C2C1
C11H15ClN2O
CC(=O)NC1CC2=CC=CC=C2NC1.Cl
N-(1,2,3,4-tetrahydroquinolin-3-yl)acetamide;hydrochloride
N-(1,2,3,4-tetrahydroquinolin-3-yl)acetamide hydrochloride
null
null
null
InChI=1S/C70H92N4O12.Co/c1-67(2,3)51-35-47-31-43(63(51)79)39-71-55-23-19-20-24-56(55)72-40-44-32-48(36-52(64(44)80)68(4,5)6)85-61(77)29-17-14-18-30-62(78)86-50-34-46(66(82)54(38-50)70(10,11)12)42-74-58-26-22-21-25-57(58)73-41-45-33-49(37-53(65(45)81)69(7,8)9)84-60(76)28-16-13-15-27-59(75)83-47;/h31-42,55-58,79-82H,13-3...
LSPVDAFWGVHKRH-WIWUAWIYSA-L
CC(C)(C)C1=C(O)C2=CC(OC(=O)CCCCCC(=O)OC3=CC(=C4[O-][Co++]56[O-]C7=C(C=C(OC(=O)CCCCCC(=O)OC8=CC(=C(O)C(=C8)\C=N\C8CCCCC8\N=C\2)C(C)(C)C)C=C7C=[N]5C2CCCCC2[N]6=CC4=C3)C(C)(C)C)C(C)(C)C)=C1
C70H90CoN4O12
null
null
null
null
null
null
InChI=1S/C21H22N2/c1-17-7-11-20(12-8-17)21-13-9-19(10-14-21)16-23(22)15-18-5-3-2-4-6-18/h2-14H,15-16,22H2,1H3
LSPYAJMDICXBMU-UHFFFAOYSA-N
CC1=CC=C(C=C1)C1=CC=C(CN(N)CC2=CC=CC=C2)C=C1
C21H22N2
null
null
1-benzyl-1-({4'-methyl-[1,1'-biphenyl]-4-yl}methyl)hydrazine
null
null
null
InChI=1S/C19H22F3N3O4/c1-3-15(26)13(9-23)16(27)14-10-24-18(19(20,21)22)25(17(14)28)11-6-5-7-12(8-11)29-4-2/h10-12,26H,3-8H2,1-2H3
LSPYDYPCJKMEKM-UHFFFAOYSA-N
CCOC1CCCC(C1)N1C(=O)C(=CN=C1C(F)(F)F)C(=O)C(C#N)=C(O)CC
C19H22F3N3O4
CCOC1CCCC(C1)N1C(=O)C(=CN=C1C(F)(F)F)C(=O)C(C#N)=C(O)CC
null
2-[1-(3-ethoxycyclohexyl)-6-oxo-2-(trifluoromethyl)-1,6-dihydropyrimidine-5-carbonyl]-3-hydroxypent-2-enenitrile
null
null
null
InChI=1S/C27H30O5/c1-26(2,3)20-12-10-17(11-13-20)19-14-22(28)24-21(18-8-6-5-7-9-18)16-27(30,25(29)31-4)32-23(24)15-19/h5-13,19,21,30H,14-16H2,1-4H3/t19-,21+,27+/m0/s1
LSQDFOYDHSUVHW-LPOPLRKUSA-N
COC(=O)[C@@]1(O)C[C@H](C2=CC=CC=C2)C2=C(C[C@H](CC2=O)C2=CC=C(C=C2)C(C)(C)C)O1
C27H30O5
null
null
methyl (2R,4R,7R)-7-(4-tert-butylphenyl)-2-hydroxy-5-oxo-4-phenyl-3,4,5,6,7,8-hexahydro-2H-1-benzopyran-2-carboxylate
null
null
null
InChI=1S/C22H25ClN4O2/c1-15-13-27(14-16(2)29-15)9-10-28-19-4-5-20-17(11-19)7-8-24-22(20)26-18-3-6-21(23)25-12-18/h3-8,11-12,15-16H,9-10,13-14H2,1-2H3,(H,24,26)/t15-,16+
LSQDXSQZUGKCMN-IYBDPMFKSA-N
C[C@@H]1CN(C[C@@H](O1)C)CCOC2=CC3=C(C=C2)C(=NC=C3)NC4=CN=C(C=C4)Cl
C22H25ClN4O2
CC1CN(CC(O1)C)CCOC2=CC3=C(C=C2)C(=NC=C3)NC4=CN=C(C=C4)Cl
N-(6-chloro-3-pyridinyl)-6-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]isoquinolin-1-amine
N-(6-chloropyridin-3-yl)-6-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethoxy}isoquinolin-1-amine
null
null
null
InChI=1S/C55H39ClN2/c56-44-22-15-27-47(38-44)58(49-29-16-28-48(39-49)57(45-23-9-3-10-24-45)46-25-11-4-12-26-46)53-33-17-32-52-54(53)50-30-13-14-31-51(50)55(52,42-20-7-2-8-21-42)43-36-34-41(35-37-43)40-18-5-1-6-19-40/h1-39H
LSQGRACQMDKXNG-UHFFFAOYSA-N
ClC1=CC=CC(=C1)N(C1=CC(=CC=C1)N(C1=CC=CC=C1)C1=CC=CC=C1)C1=C2C3=CC=CC=C3C(C2=CC=C1)(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1
C55H39ClN2
C1=CC=C(C=C1)C2=CC=C(C=C2)C3(C4=C(C5=CC=CC=C53)C(=CC=C4)N(C6=CC(=CC=C6)Cl)C7=CC=CC(=C7)N(C8=CC=CC=C8)C9=CC=CC=C9)C1=CC=CC=C1
3-N-(3-chlorophenyl)-1-N,1-N-diphenyl-3-N-[9-phenyl-9-(4-phenylphenyl)fluoren-4-yl]benzene-1,3-diamine
N1-(9-{[1,1'-biphenyl]-4-yl}-9-phenyl-9H-fluoren-4-yl)-N1-(3-chlorophenyl)-N3,N3-diphenylbenzene-1,3-diamine
null
null
null
InChI=1S/C21H20BrF2N3O3/c22-15-12-16(24)18(26(19(15)28)9-4-7-13-5-2-1-3-6-13)27-20(29)17-11-14(23)8-10-25(17)21(27)30/h1-3,5-6,12,14,17H,4,7-11H2
LSQLYLURWUJKGD-UHFFFAOYSA-N
FC1CCN2C(C1)C(=O)N(C2=O)C1=C(F)C=C(Br)C(=O)N1CCCC1=CC=CC=C1
C21H20BrF2N3O3
null
null
2-[5-bromo-3-fluoro-6-oxo-1-(3-phenylpropyl)-1,6-dihydropyridin-2-yl]-7-fluoro-octahydroimidazo[1,5-a]pyridine-1,3-dione
null
null
null
InChI=1S/C14H19NO3/c1-10(2)14(17)18-9-12(16)8-15-13-7-5-4-6-11(13)3/h4-7,12,15-16H,1,8-9H2,2-3H3
LSQMIFDZCZHZFK-UHFFFAOYSA-N
CC(=C)C(=O)OCC(O)CNC1=C(C)C=CC=C1
C14H19NO3
null
null
2-hydroxy-3-[(2-methylphenyl)amino]propyl 2-methylprop-2-enoate
null
null
null
InChI=1S/C22H21F2NO4/c1-13-4-6-16(25-11-13)14-5-7-17(29-21(23)24)15(10-14)18-19(26)22(8-2-3-9-22)12-28-20(18)27/h4-7,10-11,21,26H,2-3,8-9,12H2,1H3
LSQPXODEOABYFJ-UHFFFAOYSA-N
CC1=CC=C(N=C1)C1=CC(=C(OC(F)F)C=C1)C1=C(O)C2(CCCC2)COC1=O
C22H21F2NO4
null
null
9-[2-(difluoromethoxy)-5-(5-methylpyridin-2-yl)phenyl]-10-hydroxy-7-oxaspiro[4.5]dec-9-en-8-one
null
null
null
InChI=1S/C17H7ClF3N5O2/c18-11-7-13(27)26(10-3-1-9(8-22)2-4-10)25-14(11)15(28)12-5-6-23-16(24-12)17(19,20)21/h1-7H
LSQQAKSNIJCPIZ-UHFFFAOYSA-N
FC(F)(F)C1=NC=CC(=N1)C(=O)C1=NN(C(=O)C=C1Cl)C1=CC=C(C=C1)C#N
C17H7ClF3N5O2
FC(F)(F)C1=NC=CC(=N1)C(=O)C1=NN(C(=O)C=C1Cl)C1=CC=C(C=C1)C#N
null
4-{4-chloro-6-oxo-3-[2-(trifluoromethyl)pyrimidine-4-carbonyl]-1,6-dihydropyridazin-1-yl}benzonitrile
null
null
null
InChI=1S/C14H15ClN2O6S2/c1-17-14(19)13(18)9(6-16-17)8-4-5-11(25(3,22)23)10(12(8)15)7-24(2,20)21/h4-6,18H,7H2,1-3H3
LSQUICYZGCOUEC-UHFFFAOYSA-N
CN1N=CC(=C(O)C1=O)C1=C(Cl)C(C[S](C)(=O)=O)=C(C=C1)[S](C)(=O)=O
C14H15ClN2O6S2
null
null
5-[2-chloro-4-methanesulfonyl-3-(methanesulfonylmethyl)phenyl]-4-hydroxy-2-methyl-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C27H25F6N3O6/c1-35(20(23(39)34-41)13-36-21(37)6-7-22(36)38)24(40)25(8-9-25)16-4-2-15(3-5-16)14-42-19-11-17(26(28,29)30)10-18(12-19)27(31,32)33/h2-5,10-12,20,41H,6-9,13-14H2,1H3,(H,34,39)/t20-/m1/s1
LSRCQFZENZVCEF-HXUWFJFHSA-N
CN([C@H](CN1C(=O)CCC1=O)C(=O)NO)C(=O)C1(CC1)C1=CC=C(COC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C=C1
C27H25F6N3O6
CN(C(CN1C(=O)CCC1=O)C(=O)NO)C(=O)C1(CC1)C1=CC=C(COC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C=C1
null
(2R)-2-{1-[1-(4-{[3,5-bis(trifluoromethyl)phenoxy]methyl}phenyl)cyclopropyl]-N-methylformamido}-3-(2,5-dioxopyrrolidin-1-yl)-N-hydroxypropanamide
null
null
null
InChI=1S/C50H78N12O9/c1-31(2)26-39(47(68)57-32(3)43(64)60-38(49(70)71)23-15-25-55-50(53)54)58-42(63)30-56-45(66)40(28-34-18-9-5-10-19-34)61-48(69)41(29-35-20-11-6-12-21-35)62-46(67)37(22-13-14-24-51)59-44(65)36(52)27-33-16-7-4-8-17-33/h4,6-8,11-12,16-17,20-21,31-32,34,36-41H,5,9-10,13-15,18-19,22-30,51-52H2,1-3H3,(H,56...
LSRHESKDVMWMJU-GUIITKPRSA-N
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C50H78N12O9
null
null
(2S)-2-[(2R)-2-[(2S)-2-{2-[(2S)-2-[(2R)-2-[(2S)-6-amino-2-[(2S)-2-amino-3-phenylpropanamido]hexanamido]-3-phenylpropanamido]-3-cyclohexylpropanamido]acetamido}-4-methylpentanamido]propanamido]-5-carbamimidamidopentanoic acid
null
null
null
InChI=1S/C75H115N19O21/c1-38(2)32-50(64(104)84-47(23-15-29-80-75(78)79)62(102)82-36-56(99)83-49(26-27-57(100)101)72(112)93-30-16-24-54(93)67(107)89-53(37-95)74(114)115)86-65(105)52(34-44-35-81-46-21-12-11-20-45(44)46)87-63(103)48(22-13-14-28-76)85-70(110)60(41(6)97)91-66(106)51(33-43-18-9-8-10-19-43)88-71(111)61(42(7)9...
LSRLXTVDSBXBGR-CNGNEBHLSA-N
CC(C)C[C@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(O)=O
C75H115N19O21
null
null
(4S)-4-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S,3R)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-{[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]-3-hydroxybutanamido]-3-phenylpropanamido]-3-hydroxybutanamido]hexanamido]-3-(1H-indol-3-yl)propanamido]-4-methylpentanamido]-5-carbamimidamid...
null
null
null
InChI=1S/C19H14ClF2N3O/c20-13-5-3-7-15(17(13)22)24-19(26)16-12(10-25-9-8-23-18(16)25)11-4-1-2-6-14(11)21/h1-9,12,16H,10H2,(H,24,26)
LSRSDJQEKWTQON-UHFFFAOYSA-N
FC1=C(C=CC=C1)C1CN2C=CN=C2C1C(=O)NC1=C(F)C(Cl)=CC=C1
C19H14ClF2N3O
null
null
N-(3-chloro-2-fluorophenyl)-6-(2-fluorophenyl)-5H,6H,7H-pyrrolo[1,2-a]imidazole-7-carboxamide
null
null
null
InChI=1S/C6H6F4O2/c1-2-3-5(7,4(11)12)6(8,9)10/h2H,1,3H2,(H,11,12)
LSRSRZZCRJNODM-UHFFFAOYSA-N
OC(=O)C(F)(CC=C)C(F)(F)F
C6H6F4O2
C=CCC(C(=O)O)(C(F)(F)F)F
2-fluoro-2-(trifluoromethyl)pent-4-enoic acid
2-fluoro-2-(trifluoromethyl)pent-4-enoic acid
{"alternativeparents":["CHEMONTID:0000338","CHEMONTID:0000339","CHEMONTID:0003000","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001027"],"class":"CHEMONTID:0003909","directparent":"CHEMONTID:0000483","intermediatenodes":[],"kingdom":...
null
null
InChI=1S/C28H21N3O5/c1-34-20-14-12-18(13-15-20)10-11-19-16-25(21-6-4-8-23(29-21)27(32)35-2)31-26(17-19)22-7-5-9-24(30-22)28(33)36-3/h4-9,12-17H,1-3H3
LSRUEVVVTZSAOW-UHFFFAOYSA-N
COC(=O)C1=NC(=CC=C1)C1=CC(=CC(=N1)C1=CC=CC(=N1)C(=O)OC)C#CC1=CC=C(OC)C=C1
C28H21N3O5
null
null
methyl 6'-[6-(methoxycarbonyl)pyridin-2-yl]-4'-[2-(4-methoxyphenyl)ethynyl]-[2,2'-bipyridine]-6-carboxylate
null
null
null
InChI=1S/C20H40NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(22)21-16-17-24-27(23)25-18-19-26-27/h2-19H2,1H3,(H,21,22)
LSRVCUIUGMXTIM-UHFFFAOYSA-N
CCCCCCCCCCCCCCCC(=O)NCCO[P]1(=O)OCCO1
C20H40NO5P
null
null
N-{2-[(2-oxo-1,3,2λ⁵-dioxaphospholan-2-yl)oxy]ethyl}hexadecanamide
null
null
null
InChI=1S/C20H12F5N5O/c21-11-6-13(9-26-7-11)30-10-14-16(29-30)5-4-15(22)18(14)19(31)27-8-12-2-1-3-17(28-12)20(23,24)25/h1-7,9-10H,8H2,(H,27,31)
LSRVDBVLMVYDBY-UHFFFAOYSA-N
FC1=CC(=CN=C1)N1C=C2C(C=CC(F)=C2C(=O)NCC2=CC=CC(=N2)C(F)(F)F)=N1
C20H12F5N5O
FC1=CC(=CN=C1)N1C=C2C(C=CC(F)=C2C(=O)NCC2=CC=CC(=N2)C(F)(F)F)=N1
null
5-fluoro-2-(5-fluoropyridin-3-yl)-N-{[6-(trifluoromethyl)pyridin-2-yl]methyl}-2H-indazole-4-carboxamide
null
null
null
InChI=1S/C25H25NO4/c1-29-25(28)20-9-7-18(8-10-20)15-26-22(16-27)13-21-14-23(11-12-24(21)26)30-17-19-5-3-2-4-6-19/h2-12,14,22,27H,13,15-17H2,1H3
LSRXVNXLZIGODK-UHFFFAOYSA-N
COC(=O)C1=CC=C(CN2C(CO)CC3=CC(OCC4=CC=CC=C4)=CC=C23)C=C1
C25H25NO4
null
null
methyl 4-{[5-(benzyloxy)-2-(hydroxymethyl)-2,3-dihydro-1H-indol-1-yl]methyl}benzoate
null
null
null
InChI=1S/C23H27N5O4S2/c1-5-12-34(31,32)22-25-20-19(26(22)3)21(29)27(4)23(30)28(20)14-17-10-11-18(33-17)15-8-7-9-16(13-15)24-6-2/h7-11,13,24H,5-6,12,14H2,1-4H3
LSRZBHFLYQSUHX-UHFFFAOYSA-N
CCCS(=O)(=O)C1=NC2=C(N1C)C(=O)N(C(=O)N2CC3=CC=C(S3)C4=CC(=CC=C4)NCC)C
C23H27N5O4S2
CCCS(=O)(=O)C1=NC2=C(N1C)C(=O)N(C(=O)N2CC3=CC=C(S3)C4=CC(=CC=C4)NCC)C
3-[[5-[3-(ethylamino)phenyl]thiophen-2-yl]methyl]-1,7-dimethyl-8-propylsulfonylpurine-2,6-dione
3-({5-[3-(ethylamino)phenyl]thiophen-2-yl}methyl)-1,7-dimethyl-8-(propane-1-sulfonyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
null
null
null
InChI=1S/C24H22F2N4OS/c1-23(2,17-4-3-11-27-14-17)21(30-29-13-16-5-6-18(25)12-20(16)26)22-28-15-19(32-22)7-8-24(31)9-10-24/h3-6,11-12,14-15,29,31H,9-10,13H2,1-2H3
LSSAERZHZCBDOD-UHFFFAOYSA-N
CC(C)(C(=NNCC1=C(F)C=C(F)C=C1)C1=NC=C(S1)C#CC1(O)CC1)C1=CN=CC=C1
C24H22F2N4OS
null
null
1-{2-[2-(1-{2-[(2,4-difluorophenyl)methyl]hydrazin-1-ylidene}-2-methyl-2-(pyridin-3-yl)propyl)-1,3-thiazol-5-yl]ethynyl}cyclopropan-1-ol
null
null
null
InChI=1S/C25H26N2O8S3/c1-27-25(35-38(32,33)17-7-5-4-6-8-17)20(21(26-27)15-9-10-15)22(28)18-13-14-19(37(3,30)31)24(23(18)34-2)36(29)16-11-12-16/h4-8,13-16H,9-12H2,1-3H3
LSSAJKUJCQEPKH-UHFFFAOYSA-N
COC1=C(C=CC(=C1[S](=O)C1CC1)[S](C)(=O)=O)C(=O)C1=C(O[S](=O)(=O)C2=CC=CC=C2)N(C)N=C1C1CC1
C25H26N2O8S3
COC1=C(C=CC(=C1S(=O)C1CC1)S(C)(=O)=O)C(=O)C1=C(OS(=O)(=O)C2=CC=CC=C2)N(C)N=C1C1CC1
null
4-[3-(cyclopropanesulfinyl)-4-methanesulfonyl-2-methoxybenzoyl]-3-cyclopropyl-1-methyl-1H-pyrazol-5-yl benzenesulfonate
null
null
null
InChI=1S/C20H19BrFN7O2S/c1-4-12-6-5-7-16(29-20(30)27(2)25-26-29)14(12)11-31-17-9-8-13(10-15(17)21)28-19(32-3)18(22)23-24-28/h5-10H,4,11H2,1-3H3
LSSDITRZHAJXDO-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Br)C=C(C=C1)N1N=NC(F)=C1SC
C20H19BrFN7O2S
null
null
1-[2-({2-bromo-4-[4-fluoro-5-(methylsulfanyl)-1H-1,2,3-triazol-1-yl]phenoxy}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H14BrClF3N3O2S/c26-24-31-12-19(36-24)13-33-20-3-1-2-8-32(20)22(34)21(23(33)35)16-9-15(10-18(27)11-16)14-4-6-17(7-5-14)25(28,29)30/h1-12H,13H2
LSSDWZMGZJOSHJ-UHFFFAOYSA-N
FC(F)(F)C1=CC=C(C=C1)C1=CC(Cl)=CC(=C1)[C-]1C(=O)N2C=CC=CC2=[N+](CC2=CN=C(Br)S2)C1=O
C25H14BrClF3N3O2S
null
null
1-[(2-bromo-1,3-thiazol-5-yl)methyl]-3-[5-chloro-4'-(trifluoromethyl)-[1,1'-biphenyl]-3-yl]-2,4-dioxo-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide
null
null
null
InChI=1S/C24H26F2N6O4/c1-27-13-15-5-3-4-6-19(15)32-22(28-20(30-32)14-35-2)23(33)29-21-17(25)11-16(12-18(21)26)24(34)31-7-9-36-10-8-31/h3-6,11-12,27H,7-10,13-14H2,1-2H3,(H,29,33)
LSSHOVRZPVVGSU-UHFFFAOYSA-N
CNCC1=C(C=CC=C1)N1N=C(COC)N=C1C(=O)NC1=C(F)C=C(C=C1F)C(=O)N1CCOCC1
C24H26F2N6O4
CNCC1=C(C=CC=C1)N1N=C(COC)N=C1C(=O)NC1=C(F)C=C(C=C1F)C(=O)N1CCOCC1
null
N-[2,6-difluoro-4-(morpholine-4-carbonyl)phenyl]-3-(methoxymethyl)-1-{2-[(methylamino)methyl]phenyl}-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C16H13NO/c1-11-6-8-12(9-7-11)10-15-16(18)13-4-2-3-5-14(13)17-15/h2-10,17H,1H3/b15-10-
LSSJMZKOASZVNW-GDNBJRDFSA-N
CC1=CC=C(\C=C2/NC3=CC=CC=C3C2=O)C=C1
C16H13NO
CC1=CC=C(C=C1)C=C2C(=O)C3=CC=CC=C3N2
(2Z)-2-[(4-methylphenyl)methylidene]-1H-indol-3-one
(2Z)-2-[(4-methylphenyl)methylidene]-2,3-dihydro-1H-indol-3-one
{"alternativeParents":["CHEMONTID:0003670","CHEMONTID:0001091","CHEMONTID:0003890","CHEMONTID:0000470","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001146","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic compounds","subclass...
null
null
InChI=1S/C15H8ClF3N2O2S/c16-7-1-4-12-11(5-7)21-14(24-12)9-6-8(23-15(17,18)19)2-3-10(9)20-13(14)22/h1-6,21H,(H,20,22)
LSSJPWTUENWSMO-UHFFFAOYSA-N
FC(F)(F)OC1=CC=C2NC(=O)C3(NC4=CC(Cl)=CC=C4S3)C2=C1
C15H8ClF3N2O2S
null
null
5-chloro-5'-(trifluoromethoxy)-1',2'-dihydro-3H-spiro[1,3-benzothiazole-2,3'-indol]-2'-one
null
null
null
InChI=1S/C19H13F3IN3OS/c1-2-28-18-17(24-15-9-13(19(20,21)22)5-6-25(15)18)26-10-12-7-14(23)4-3-11(12)8-16(26)27/h3-10H,2H2,1H3
LSSKELTXSDVOCY-UHFFFAOYSA-N
CCSC1=C(N=C2C=C(C=CN12)C(F)(F)F)N1C=C2C=C(I)C=CC2=CC1=O
C19H13F3IN3OS
null
null
2-[3-(ethylsulfanyl)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-7-iodo-2,3-dihydroisoquinolin-3-one
null
null
null
InChI=1S/C13H17N3O/c1-7(2)13-15-11-9(16(13)4)6-5-8(3)10(11)12(14)17/h5-7H,1-4H3,(H2,14,17)
LSSMINFMFMTZFN-UHFFFAOYSA-N
CC(C)C1=NC2=C(C(N)=O)C(C)=CC=C2N1C
C13H17N3O
null
null
1,5-dimethyl-2-(propan-2-yl)-1H-1,3-benzodiazole-4-carboxamide
null
null
null
InChI=1S/C19H16Cl3N5O/c20-12-8-14(21)18(15(22)9-12)27-17-7-11(1-4-23-17)16-2-5-24-19(26-16)25-13-3-6-28-10-13/h1-2,4-5,7-9,13H,3,6,10H2,(H,23,27)(H,24,25,26)/t13-/m1/s1
LSSQUZHKBXIXCF-CYBMUJFWSA-N
ClC1=CC(Cl)=C(NC2=CC(=CC=N2)C2=NC(N[C@@H]3CCOC3)=NC=C2)C(Cl)=C1
C19H16Cl3N5O
null
null
N-[(3R)-oxolan-3-yl]-4-{2-[(2,4,6-trichlorophenyl)amino]pyridin-4-yl}pyrimidin-2-amine
null
null
null
InChI=1S/C25H33N2.ClHO4/c1-7-8-17-27-23-15-9-19(2)18-22(23)25(3,4)24(27)16-12-20-10-13-21(14-11-20)26(5)6;2-1(3,4)5/h9-16,18H,7-8,17H2,1-6H3;(H,2,3,4,5)/q+1;/p-1
LSSRJBQJLYOSHZ-UHFFFAOYSA-M
[O-][Cl](=O)(=O)=O.CCCC[N+]1=C(C=CC2=CC=C(C=C2)N(C)C)C(C)(C)C2=CC(C)=CC=C12
C25H33ClN2O4
null
null
1-butyl-2-{2-[4-(dimethylamino)phenyl]ethenyl}-3,3,5-trimethyl-3H-indol-1-ium perchlorate
null
null
null
InChI=1S/C28H36F3N3O2.C2HF3O2/c1-27(2)12-4-13-32(21-27)14-5-19-36-25-10-8-24(9-11-25)33-15-17-34(18-16-33)26(35)22-6-3-7-23(20-22)28(29,30)31;3-2(4,5)1(6)7/h3,6-11,20H,4-5,12-19,21H2,1-2H3;(H,6,7)
LSSSGJVBXQRCCV-UHFFFAOYSA-N
CC1(CCCN(C1)CCCOC2=CC=C(C=C2)N3CCN(CC3)C(=O)C4=CC(=CC=C4)C(F)(F)F)C.C(=O)(C(F)(F)F)O
C30H37F6N3O4
CC1(CCCN(C1)CCCOC2=CC=C(C=C2)N3CCN(CC3)C(=O)C4=CC(=CC=C4)C(F)(F)F)C.C(=O)(C(F)(F)F)O
[4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;2,2,2-trifluoroacetic acid
1-{4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl}-4-[3-(trifluoromethyl)benzoyl]piperazine; trifluoroacetic acid
null
null
null
InChI=1S/C15H16BNO4/c1-11-6-12(2)8-13(7-11)4-5-16-17(3,9-14(18)20-16)10-15(19)21-16/h6-8H,9-10H2,1-3H3
LSSUMTARBHYOTO-UHFFFAOYSA-N
CC1=CC(=CC(C)=C1)C#[C-][B+3]12[O-]C(=O)C[N]1(C)CC(=O)[O-]2
C15H16BNO4
CC1=CC(=CC(C)=C1)C#[C-][B+3]12[O-]C(=O)C[N]1(C)CC(=O)[O-]2
null
8-[2-(3,5-dimethylphenyl)eth-1-yn-1-uid-1-yl]-4-methyl-2,6-dioxo-hexahydro-1H-1λ³,7λ³,4λ⁵,8λ¹-[1,3,2]oxazaborolo[2,3-b][1,3,2]oxazaborole-8,8,8-triium-1,7-diid-4-yl
null
null
null
InChI=1S/C30H30N4O6S2/c1-21-11-15-25(16-12-21)41(35,36)33-31-19-23-7-5-9-27(39-3)29(23)30-24(8-6-10-28(30)40-4)20-32-34-42(37,38)26-17-13-22(2)14-18-26/h5-20,33-34H,1-4H3
LSSXOZPEZMGXAH-UHFFFAOYSA-N
COC1=CC=CC(C=NN[S](=O)(=O)C2=CC=C(C)C=C2)=C1C1=C(C=NN[S](=O)(=O)C2=CC=C(C)C=C2)C=CC=C1OC
C30H30N4O6S2
null
null
N'-[(2',6-dimethoxy-6'-{[(4-methylbenzenesulfonamido)imino]methyl}-[1,1'-biphenyl]-2-yl)methylidene]-4-methylbenzene-1-sulfonohydrazide
null
null
null
InChI=1S/C18H13ClF7N3O3S2/c1-3-34(31,32)15-12(27-10-6-4-5-7-29(10)15)9-8-28(2)14(11(19)13(9)30)33-18(25,26)16(20,21)17(22,23)24/h4-8H,3H2,1-2H3
LSTAGJLEUKBHQE-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC=CN12)C1=CN(C)C(SC(F)(F)C(F)(F)C(F)(F)F)=C(Cl)C1=O
C18H13ClF7N3O3S2
null
null
3-chloro-5-[3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl]-2-[(1,1,2,2,3,3,3-heptafluoropropyl)sulfanyl]-1-methyl-1,4-dihydropyridin-4-one
null
null
null
InChI=1S/C21H29Cl2FN4O/c1-6-13(2)21(3,4)17-16(19(22)27-28-20(17)23)18-15(24)11-14(12-26-18)29-10-8-7-9-25-5/h11-13,25H,6-10H2,1-5H3
LSTAKGYASOWAAD-UHFFFAOYSA-N
CCC(C)C(C)(C)C1=C(Cl)N=NC(Cl)=C1C1=C(F)C=C(OCCCCNC)C=N1
C21H29Cl2FN4O
null
null
[4-({6-[3,6-dichloro-5-(2,3-dimethylpentan-2-yl)pyridazin-4-yl]-5-fluoropyridin-3-yl}oxy)butyl](methyl)amine
null
null
null
InChI=1S/C42H58N10O10S/c1-23(2)36(42(61)62)52-41(60)31(17-26-11-7-6-8-12-26)51-38(57)25(4)48-40(59)32(18-27-20-44-29-14-10-9-13-28(27)29)49-35(55)22-46-39(58)30(15-16-63-5)50-37(56)24(3)47-34(54)21-45-33(53)19-43/h6-14,20,23-25,30-32,36,44H,15-19,21-22,43H2,1-5H3,(H,45,53)(H,46,58)(H,47,54)(H,48,59)(H,49,55)(H,50,56)(H...
LSTAOKGFOVIZMH-XPUVKOJGSA-N
CSCC[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)CN)C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(O)=O
C42H58N10O10S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[2-(2-aminoacetamido)acetamido]propanamido]-4-(methylsulfanyl)butanamido]acetamido}-3-(1H-indol-3-yl)propanamido]propanamido]-3-phenylpropanamido]-3-methylbutanoic acid
null
null
null
InChI=1S/C21H23ClN2O4/c1-6-12-7-8-15-14(11-12)13(9-10-21(15,2)3)16-17(28-20(26)27-5)18(22)23-24(4)19(16)25/h7-9,11H,6,10H2,1-5H3
LSTJRWSUSYFUAN-UHFFFAOYSA-N
CCC1=CC=C2C(=C1)C(=CCC2(C)C)C1=C(OC(=O)OC)C(Cl)=NN(C)C1=O
C21H23ClN2O4
null
null
3-chloro-5-(7-ethyl-4,4-dimethyl-3,4-dihydronaphthalen-1-yl)-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C36H27BrF2IN5O3/c1-44-36(46)45(43-42-44)32-13-7-12-31(40)29(32)22-47-33-19-18-26(20-30(33)37)34(24-14-16-25(17-15-24)35(38)39)41-48-21-27-10-5-6-11-28(27)23-8-3-2-4-9-23/h2-20,35H,21-22H2,1H3
LSTKBSXGMHTJNM-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Br)C=C(C=C2)C(=NOCC2=C(C=CC=C2)C2=CC=CC=C2)C2=CC=C(C=C2)C(F)F)C(I)=CC=C1
C36H27BrF2IN5O3
null
null
1-{2-[(4-{[({[1,1'-biphenyl]-2-yl}methoxy)imino][4-(difluoromethyl)phenyl]methyl}-2-bromophenoxy)methyl]-3-iodophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H11BrN2O4/c20-15-9-8-14-16-12(15)2-1-3-13(16)17(23)22(18(14)24)21-11-6-4-10(5-7-11)19(25)26/h1-9,21H,(H,25,26)
LSTMAJGZCNAFQQ-UHFFFAOYSA-N
OC(=O)C1=CC=C(NN2C(=O)C3=CC=CC4=C3C(=CC=C4Br)C2=O)C=C1
C19H11BrN2O4
null
null
4-({8-bromo-2,4-dioxo-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5,7,9(13),10-pentaen-3-yl}amino)benzoic acid
null
null
null
InChI=1S/C20H19F2N7O3S/c1-12-15(31-3)7-9-23-18(12)28-10-8-17(24-28)32-11-13-14(29-20(30)27(2)25-26-29)5-4-6-16(13)33-19(21)22/h4-10,19H,11H2,1-3H3
LSTSACZSIWGSPF-UHFFFAOYSA-N
COC1=CC=NC(N2C=CC(OCC3=C(C=CC=C3SC(F)F)N3N=NN(C)C3=O)=N2)=C1C
C20H19F2N7O3S
null
null
1-{3-[(difluoromethyl)sulfanyl]-2-({[1-(4-methoxy-3-methylpyridin-2-yl)-1H-pyrazol-3-yl]oxy}methyl)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C12H26O2Si/c1-11(2,3)15(6,7)13-9-8-10-12(4,5)14-10/h10H,8-9H2,1-7H3
LSTSNNLZQJRAJO-UHFFFAOYSA-N
CC(C)(C)[Si](C)(C)OCCC1OC1(C)C
C12H26O2Si
CC1(C(O1)CCO[Si](C)(C)C(C)(C)C)C
tert-butyl-[2-(3,3-dimethyloxiran-2-yl)ethoxy]-dimethylsilane
tert-butyl[2-(3,3-dimethyloxiran-2-yl)ethoxy]dimethylsilane
null
null
null
InChI=1S/C13H28O2Si/c1-11(2)12(14)9-8-10-15-16(6,7)13(3,4)5/h12,14H,1,8-10H2,2-7H3
LSTUCSUOYPLICB-UHFFFAOYSA-N
CC(=C)C(CCCO[Si](C)(C)C(C)(C)C)O
C13H28O2Si
CC(=C)C(CCCO[Si](C)(C)C(C)(C)C)O
6-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-1-en-3-ol
6-[(tert-butyldimethylsilyl)oxy]-2-methylhex-1-en-3-ol
{"alternativeParents":["CHEMONTID:0003200","CHEMONTID:0001661","CHEMONTID:0003998","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004479","intermediateNodes":["CHEMONTID:0004445"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0003194","substituents":["Trialkylhe...
null
null
InChI=1S/C14H16NO2P/c1-12-7-9-14(10-8-12)18(15,16)17-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,15,16)
LSTVZFIWYCLWAK-UHFFFAOYSA-N
CC1=CC=C(C=C1)[P](N)(=O)OCC1=CC=CC=C1
C14H16NO2P
CC1=CC=C(C=C1)P(N)(=O)OCC1=CC=CC=C1
null
1-[amino(benzyloxy)phosphoryl]-4-methylbenzene
null
null
null
InChI=1S/C23H47NO4.C2H2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-21(26)23(28)22(27)20-25;3-1(4)2(5)6/h22-25,27-28H,2-20H2,1H3;(H,3,4)(H,5,6)/t22-,23-;/m1./s1
LSTWGSCCTQAGBV-OHIDFYLOSA-N
OC(=O)C(O)=O.CCCCCCCCCCCCCCCCCCNCC(=O)[C@@H](O)[C@H](O)CO
C25H49NO8
null
null
(3S,4R)-3,4,5-trihydroxy-1-(octadecylamino)pentan-2-one; oxalic acid
null
null
null
InChI=1S/C22H15NO2/c1-12-6-8-14-18(10-12)23-19-11-13(2)7-9-15(19)22(25)17-5-3-4-16(20(17)23)21(14)24/h3-11H,1-2H3
LSTYPHVPWDUTJT-UHFFFAOYSA-N
CC1=CC=C2C(=C1)N1C3=CC(C)=CC=C3C(=O)C3=C1C(=CC=C3)C2=O
C22H15NO2
null
null
4,18-dimethyl-1-azapentacyclo[11.7.1.0²,⁷.0⁹,²¹.0¹⁵,²⁰]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,14-dione
null
null
null
InChI=1S/C20H18F4N2O2.C10H12N2O3S/c1-26-11-10-14(12-6-8-13(21)9-7-12)17(19(26)28)18(27)25-16-5-3-2-4-15(16)20(22,23)24;1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h2-9,14,17H,10-11H2,1H3,(H,25,27);3-7,11H,1-2H3/t14-,17+;/m1./s1
LSUBFYPFKNJLMS-CVLQQERVSA-N
CC(C)N1C(=O)C2=CC=CC=C2N[S]1(=O)=O.CN1CC[C@@H]([C@@H](C(=O)NC2=C(C=CC=C2)C(F)(F)F)C1=O)C1=CC=C(F)C=C1
C30H30F4N4O5S
null
null
(3S,4S)-4-(4-fluorophenyl)-1-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide; 3-(propan-2-yl)-3,4-dihydro-1H-2λ⁶,1,3-benzothiadiazine-2,2,4-trione
null
null
null
InChI=1S/2C35H31N2.C12H12BN8.Ir/c2*1-5-35(6-2)29-22-36-33-26-20-14-13-19-25(26)28-21-27(23-15-9-7-10-16-23)30(24-17-11-8-12-18-24)31(34(35,3)4)32(28)37(29)33;1-5-14-18(9-1)13(19-10-2-6-15-19,20-11-3-7-16-20)21-12-4-8-17-21;/h2*7-19,21-22H,5-6H2,1-4H3;1-12H;/q3*-1;+3
LSUCMEXCUCEWBT-UHFFFAOYSA-N
C12=CC(=C(C3=C1N1C(C(C3(C)C)(CC)CC)=C[N]3=C1C1=C2C=CC=[C-]1[Ir+3]3123[C-]4=CC=CC5=C4C4=[N]1C=C1C(C(C6=C(C5=CC(=C6C5=CC=CC=C5)C5=CC=CC=C5)N41)(C)C)(CC)CC)C1=CC=CC=C1)C1=CC=CC=C1.[N]21=CC=C[N-]1[B+3]([N-]1C=CC=N1)([N-]1C=CC=N1)[N-]1[N]3=CC=C1
C82H74BIrN12
null
null
null
null
null
null
InChI=1S/C20H14ClF3N8O2/c1-30-19(33)32(29-28-30)16-4-2-3-12(10-25)15(16)11-34-18-5-6-31(27-18)17-8-13(21)7-14(26-17)9-20(22,23)24/h2-8H,9,11H2,1H3
LSUFANKQZOZFDM-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C=C2)C2=CC(Cl)=CC(CC(F)(F)F)=N2)C(=CC=C1)C#N
C20H14ClF3N8O2
null
null
2-[({1-[4-chloro-6-(2,2,2-trifluoroethyl)pyridin-2-yl]-1H-pyrazol-3-yl}oxy)methyl]-3-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)benzonitrile
null
null
null
InChI=1S/C26H26N8O2S2/c1-3-28-15-21-29-11-12-34(21)19-9-7-16(8-10-19)13-20(35)22-23(37-26(30-22)38(2)36)17-5-4-6-18(14-17)24-31-25(27)33-32-24/h4-12,14,28H,3,13,15H2,1-2H3,(H3,27,31,32,33)
LSUFCVBPBNNEAU-UHFFFAOYSA-N
CCNCC1=NC=CN1C1=CC=C(CC(=O)C2=C(SC(=N2)[S](C)=O)C2=CC(=CC=C2)C2=NN=C(N)N2)C=C1
C26H26N8O2S2
null
null
1-{5-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-2-methanesulfinyl-1,3-thiazol-4-yl}-2-(4-{2-[(ethylamino)methyl]-1H-imidazol-1-yl}phenyl)ethan-1-one
null
null
null
InChI=1S/C20H24ClNO4/c1-3-25-20(24)13-26-18-9-7-15(8-10-18)14(2)22-12-19(23)16-5-4-6-17(21)11-16/h4-11,14,19,22-23H,3,12-13H2,1-2H3/t14-,19+/m1/s1
LSUHCRHZCGUNGE-KUHUBIRLSA-N
CCOC(=O)COC1=CC=C(C=C1)[C@@H](C)NC[C@H](O)C1=CC(Cl)=CC=C1
C20H24ClNO4
CCOC(=O)COC1=CC=C(C=C1)C(C)NCC(O)C1=CC(Cl)=CC=C1
null
ethyl 2-{4-[(1R)-1-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}ethyl]phenoxy}acetate
null
null
null
InChI=1S/C24H22ClF5N4O4S/c1-2-18(22(36)32-7-8-38-12-13-5-3-4-6-15(13)26)39-19-10-17(16(27)9-14(19)25)33-21(35)11-20(24(28,29)30)34(31)23(33)37/h3-6,9-11,18H,2,7-8,12,31H2,1H3,(H,32,36)
LSUHDBYYDFYCAI-UHFFFAOYSA-N
CCC(SC1=C(Cl)C=C(F)C(=C1)N1C(=O)C=C(N(N)C1=O)C(F)(F)F)C(=O)NCCOCC1=C(F)C=CC=C1
C24H22ClF5N4O4S
null
null
2-({5-[3-amino-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]-2-chloro-4-fluorophenyl}sulfanyl)-N-{2-[(2-fluorophenyl)methoxy]ethyl}butanamide
null
null
null
InChI=1S/C16H11Br2N3O2/c17-11-5-9(6-12(18)15(11)22)8-19-21-16(23)14-7-10-3-1-2-4-13(10)20-14/h1-8,20,22H,(H,21,23)/b19-8+
LSUIQFPWRWKILN-UFWORHAWSA-N
C1=CC=C2C(=C1)C=C(N2)C(=O)N/N=C/C3=CC(=C(C(=C3)Br)O)Br
C16H11Br2N3O2
C1=CC=C2C(=C1)C=C(N2)C(=O)NN=CC3=CC(=C(C(=C3)Br)O)Br
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1H-indole-2-carboxamide
N'-[(1E)-(3,5-dibromo-4-hydroxyphenyl)methylidene]-1H-indole-2-carbohydrazide
null
{"ep":1,"jp":1,"us":3,"wo":2}
null
InChI=1S/C19H24O4/c1-18-8-7-12-10(11(18)5-6-15(18)21)3-4-13-16(22)17(23)14(20)9-19(12,13)2/h4,10-12,15,21H,3,5-9H2,1-2H3/t10-,11-,12-,15-,18-,19+/m0/s1
LSUNHHIPLQWNDV-DFSLXGCWSA-N
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C(=O)C(=O)C(=O)C[C@]12C
C19H24O4
[H]C12CCC(O)C1(C)CCC1([H])C2([H])CC=C2C(=O)C(=O)C(=O)CC12C
null
(1S,3aS,3bR,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-6,7,8-trione
null
null
null
InChI=1S/C24H26FN5O5S/c1-24(2)8-11-35-20-17(24)6-7-18(33-3)21(20)36(31,32)28-23-26-13-16-12-15(14-29-10-5-9-27-29)19(25)22(34-4)30(16)23/h5-7,9-10,12-13H,8,11,14H2,1-4H3,(H,26,28)
LSUOLAJLTNAKPZ-UHFFFAOYSA-N
COC1=CC=C2C(OCCC2(C)C)=C1[S](=O)(=O)NC1=NC=C2C=C(CN3C=CC=N3)C(F)=C(OC)N12
C24H26FN5O5S
COC1=CC=C2C(OCCC2(C)C)=C1S(=O)(=O)NC1=NC=C2C=C(CN3C=CC=N3)C(F)=C(OC)N12
null
N-{6-fluoro-5-methoxy-7-[(1H-pyrazol-1-yl)methyl]imidazo[1,5-a]pyridin-3-yl}-7-methoxy-4,4-dimethyl-3,4-dihydro-2H-1-benzopyran-8-sulfonamide
null
null
null
InChI=1S/C15H14F3NO4/c1-4-22-14(20)12-8(2)23-19-13(12)10-6-5-9(15(16,17)18)7-11(10)21-3/h5-7H,4H2,1-3H3
LSUOYUWDGHDXHL-UHFFFAOYSA-N
CCOC(=O)C1=C(ON=C1C2=C(C=C(C=C2)C(F)(F)F)OC)C
C15H14F3NO4
CCOC(=O)C1=C(ON=C1C2=C(C=C(C=C2)C(F)(F)F)OC)C
ethyl 3-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxylate
ethyl 3-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxylate
null
null
null
InChI=1S/C30H30F6N8O3/c1-46-24-6-4-19(5-7-24)15-44-27(45)26(30(34,35)36)25(14-39-44)42-8-2-3-22(42)18-47-17-21-11-23-16-41(9-10-43(23)40-21)28-37-12-20(13-38-28)29(31,32)33/h4-7,11-14,22H,2-3,8-10,15-18H2,1H3/t22-/m0/s1
LSUPZMHMVUYOBA-QFIPXVFZSA-N
COC1=CC=C(C=C1)CN2C(=O)C(=C(C=N2)N3CCC[C@H]3COCC4=NN5CCN(CC5=C4)C6=NC=C(C=N6)C(F)(F)F)C(F)(F)F
C30H30F6N8O3
COC1=CC=C(C=C1)CN2C(=O)C(=C(C=N2)N3CCCC3COCC4=NN5CCN(CC5=C4)C6=NC=C(C=N6)C(F)(F)F)C(F)(F)F
2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-5-[(2S)-2-[[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxymethyl]pyrrolidin-1-yl]pyridazin-3-one
2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-5-[(2S)-2-[({5-[5-(trifluoromethyl)pyrimidin-2-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methoxy)methyl]pyrrolidin-1-yl]-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C26H24FN3O7S/c1-3-26(35)6-20(33)37-9-13-14(26)4-18-23-12(7-30(18)25(13)34)21-17(28-19(32)8-31)10-38(36)24-11(2)15(27)5-16(29-23)22(21)24/h4-5,17,31,35H,3,6-10H2,1-2H3,(H,28,32)/t17-,26-,38?/m1/s1
LSUQGNGRRPJRIZ-ZKHYKBMMSA-N
CC[C@@]1(O)CC(=O)OCC2=C1C=C1N(CC3=C4[C@@H](C[S](=O)C5=C4C(=CC(F)=C5C)N=C13)NC(=O)CO)C2=O
C26H24FN3O7S
null
null
N-[(11R,24S)-11-ethyl-19-fluoro-11-hydroxy-20-methyl-5,9,22-trioxo-8-oxa-22λ⁴-thia-4,16-diazahexacyclo[15.7.1.0²,¹⁵.0⁴,¹⁴.0⁶,¹².0²¹,²⁵]pentacosa-1,6(12),13,15,17,19,21(25)-heptaen-24-yl]-2-hydroxyacetamide
null
null
null
InChI=1S/C9H6ClF3N4O3S/c10-8(5-14,21(20)2-1-9(11,12)13)7-15-3-6(4-16-7)17(18)19/h3-4H,1-2H2
LSUQIDAZOOXKLN-UHFFFAOYSA-N
FC(F)(F)CC[S](=O)C(Cl)(C#N)C1=NC=C(C=N1)[N](=O)=O
C9H6ClF3N4O3S
FC(F)(F)CCS(=O)C(Cl)(C#N)C1=NC=C(C=N1)N(=O)=O
null
2-chloro-2-(5-nitropyrimidin-2-yl)-2-(3,3,3-trifluoropropanesulfinyl)acetonitrile
null
null
null
InChI=1S/C46H75N9O10/c1-25(2)19-32(47)40(58)49-29(9)39(57)52-35(23-31-15-12-11-13-16-31)43(61)54-34(21-27(5)6)42(60)53-33(20-26(3)4)41(59)48-24-38(56)51-36(22-28(7)8)45(63)55-18-14-17-37(55)44(62)50-30(10)46(64)65/h11-13,15-16,25-30,32-37H,14,17-24,47H2,1-10H3,(H,48,59)(H,49,58)(H,50,62)(H,51,56)(H,52,57)(H,53,60)(H,54...
LSUSLJYUGPCEKP-MTXDXELESA-N
CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(O)=O
C46H75N9O10
null
null
(2S)-2-{[(2S)-1-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]propanamido]-3-phenylpropanamido]-4-methylpentanamido]-4-methylpentanamido]acetamido}-4-methylpentanoyl]pyrrolidin-2-yl]formamido}propanoic acid
null
null
null
InChI=1S/C10H19N3O2S/c1-7-4-2-3-5-10(7,15)8(6-14)12-13-9(11)16/h7,14-15H,2-6H2,1H3,(H3,11,13,16)
LSUSPFKRTWKMHC-UHFFFAOYSA-N
CC1CCCCC1(O)C(CO)=NNC(N)=S
C10H19N3O2S
null
null
{[2-hydroxy-1-(1-hydroxy-2-methylcyclohexyl)ethylidene]amino}thiourea
null
null
null
InChI=1S/C8H8N6O/c9-8(15)13-11-5-6-3-1-2-4-7(6)12-14-10/h1-5H,(H3,9,13,15)
LSVGMAKQQTYEOL-UHFFFAOYSA-N
NC(=O)NN=CC1=C(C=CC=C1)N=[N+]=[N-]
C8H8N6O
C1=CC=C(C(=C1)C=NNC(=O)N)N=[N+]=[N-]
[(2-azidophenyl)methylideneamino]urea
{[(2-azidophenyl)methylidene]amino}urea
{"alternativeParents":["CHEMONTID:0000115","CHEMONTID:0002036","CHEMONTID:0000410","CHEMONTID:0003610","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000399","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic co...
null
null
InChI=1S/C6H10N10O4.2ClH/c7-5-9-1-2(10-5)14(16(19)20)4-3(11-6(8)12-4)13(1)15(17)18;;/h1-4H,(H3,7,9,10)(H3,8,11,12);2*1H
LSVHNHNJSXIWKJ-UHFFFAOYSA-N
NC1=NC2C(N1)N(C1NC(N)=NC1N2[N](=O)=O)[N](=O)=O.Cl.Cl
C6H12Cl2N10O4
null
null
2,8-dinitro-2,4,6,8,10,12-hexaazatricyclo[7.3.0.0³,⁷]dodeca-4,11-diene-5,11-diamine dihydrochloride
null
null
null
InChI=1S/C19H15N3S/c1-13-18(23-19(22-13)17(11-20)12-21)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-10,13,18,22H,1H3/t13-,18+/m1/s1
LSVKMUBHAMDWKM-ACJLOTCBSA-N
C[C@H]1NC(S[C@@H]1C1=CC=C(C=C1)C1=CC=CC=C1)=C(C#N)C#N
C19H15N3S
null
null
2-[(4R,5R)-5-{[1,1'-biphenyl]-4-yl}-4-methyl-1,3-thiazolidin-2-ylidene]propanedinitrile
null
null
null
InChI=1S/C7H17O3P/c1-7(2,3)5-6-10-11(4,8)9/h5-6H2,1-4H3,(H,8,9)
LSVMDQTWXBWKTB-UHFFFAOYSA-N
CC(C)(C)CCOP(=O)(C)O
C7H17O3P
CC(C)(C)CCOP(=O)(C)O
3,3-dimethylbutoxy(methyl)phosphinic acid
(3,3-dimethylbutoxy)(methyl)phosphinic acid
null
{"gb":1,"us":2}
null
InChI=1S/C18H16F9N3O4S/c1-3-30-11(34-8-16(20,21)15(19)18(25,26)27)7-29-13(14(30)31)12-10(35(32,33)4-2)5-9(6-28-12)17(22,23)24/h5-7,15H,3-4,8H2,1-2H3
LSVNSRMMNVWJQX-UHFFFAOYSA-N
CCN1C(OCC(F)(F)C(F)C(F)(F)F)=CN=C(C1=O)C1=C(C=C(C=N1)C(F)(F)F)[S](=O)(=O)CC
C18H16F9N3O4S
null
null
3-[3-(ethanesulfonyl)-5-(trifluoromethyl)pyridin-2-yl]-1-ethyl-6-(2,2,3,4,4,4-hexafluorobutoxy)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C20H19Cl2N3O4S/c1-2-30-8-7-29-20(26)10-15(14-4-6-19(24-12-14)25(27)28)16(11-23)13-3-5-17(21)18(22)9-13/h3-6,9,12,15-16H,2,7-8,10H2,1H3/t15-,16+/m0/s1
LSVPIBGWXFUUGN-REIYMHPCSA-N
CCSCCOC(=O)C[C@H]([C@H](C#N)C1=CC(Cl)=C(Cl)C=C1)C1=CN=C(C=C1)[N](=O)=O
C20H19Cl2N3O4S
null
null
2-(ethylsulfanyl)ethyl (3R,4S)-4-cyano-4-(3,4-dichlorophenyl)-3-(6-nitropyridin-3-yl)butanoate
null
null
null
InChI=1S/C29H36FN5O/c30-25-11-9-22(10-12-25)18-23-6-5-17-35(20-23)21-29(14-2-1-3-15-29)33-28(36)32-26-8-4-7-24(19-26)27-13-16-31-34-27/h4,7-13,16,19,23H,1-3,5-6,14-15,17-18,20-21H2,(H,31,34)(H2,32,33,36)
LSVRRGXYULFWCD-UHFFFAOYSA-N
FC1=CC=C(CC2CCCN(CC3(CCCCC3)NC(=O)NC3=CC(=CC=C3)C3=NNC=C3)C2)C=C1
C29H36FN5O
null
null
3-[1-({3-[(4-fluorophenyl)methyl]piperidin-1-yl}methyl)cyclohexyl]-1-[3-(1H-pyrazol-3-yl)phenyl]urea
null
null
null
InChI=1S/C14H8F4N4OS/c1-7-4-20-13(21-5-7)23-8-2-3-10(15)22-11(8)12-19-6-9(24-12)14(16,17)18/h2-6H,1H3
LSVSKTBDUZBWKN-UHFFFAOYSA-N
CC1=CN=C(OC2=C(N=C(F)C=C2)C2=NC=C(S2)C(F)(F)F)N=C1
C14H8F4N4OS
null
null
2-({6-fluoro-2-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyridin-3-yl}oxy)-5-methylpyrimidine
null
null
null
InChI=1S/C19H13F3N2O3S/c1-4-13-15(12-7-5-6-8-14(12)28-13)16-17(27-11(3)25)10(2)23-24(18(16)26)9-19(20,21)22/h1,5-8H,9H2,2-3H3
LSVXGSPQZSCNOV-UHFFFAOYSA-N
CC(=O)OC1=C(C2=C(SC3=CC=CC=C23)C#C)C(=O)N(CC(F)(F)F)N=C1C
C19H13F3N2O3S
null
null
5-(2-ethynyl-1-benzothiophen-3-yl)-3-methyl-6-oxo-1-(2,2,2-trifluoroethyl)-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C9H12N4O2S/c1-10-5-6(12(3)9(10)16)11(2)8(15)13(4)7(5)14/h1-4H3
LSVYICHQJYPNSZ-UHFFFAOYSA-N
CN1C(=S)N(C)C2=C1N(C)C(=O)N(C)C2=O
C9H12N4O2S
CN1C2=C(N(C(=O)N(C2=O)C)C)N(C1=S)C
1,3,7,9-tetramethyl-8-sulfanylidenepurine-2,6-dione
1,3,7,9-tetramethyl-8-sulfanylidene-2,3,6,7,8,9-hexahydro-1H-purine-2,6-dione
null
null
null
InChI=1S/C16H10N2O.C5H13N3.Ni/c19-16(13-6-2-1-3-7-13)18-14-10-4-8-12-9-5-11-17-15(12)14;1-7(2)5(6)8(3)4;/h1-6,8-11H;6H,1-4H3;/q-2;;+2
LSVZEKTUCZDOAY-UHFFFAOYSA-N
CN(C)C(=[NH][Ni++]12[N-](C(=O)C3=CC=CC=[C-]13)C1=CC=CC3=C1[N]2=CC=C3)N(C)C |c:11,19,21,27,t:9,13,17,25,(7.99,4.25,;9.32,5.02,;10.65,4.25,;9.32,6.56,;7.99,7.33,;3.98,5.02,;2.65,4.25,;1.51,5.28,;,4.97,;2.14,6.69,;1.51,8.1,;2.42,9.34,;3.95,9.18,;4.58,7.77,;3.67,6.53,;2.97,2.72,;2.15,1.4,;2.86,.04,;4.4,,;5.23,1.31,;4.47,2....
C21H23N5NiO
CN(C)C(=[NH][Ni++]12[N-](C(=O)C3=CC=CC=[C-]13)C1=CC=CC3=C1[N]2=CC=C3)N(C)C
null
null
null
null
null
InChI=1S/C15H15ClN2O4S/c1-18(9-10-5-3-2-4-6-10)13-8-12(16)14(23(17,21)22)7-11(13)15(19)20/h2-8H,9H2,1H3,(H,19,20)(H2,17,21,22)
LSWAJTIWMHVSQB-UHFFFAOYSA-N
CN(CC1=CC=CC=C1)C1=C(C=C(C(Cl)=C1)[S](N)(=O)=O)C(O)=O
C15H15ClN2O4S
null
null
2-[benzyl(methyl)amino]-4-chloro-5-sulfamoylbenzoic acid
null
null
null
InChI=1S/C24H17ClN4O3S/c1-12-18(13(2)30)19(14-4-10-17(32-3)11-5-14)20-21-22(33-23(20)26-12)24(31)29(28-27-21)16-8-6-15(25)7-9-16/h4-11H,1-3H3
LSWAXISPXFICRH-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1=C2C(SC3=C2N=NN(C2=CC=C(Cl)C=C2)C3=O)=NC(C)=C1C(C)=O
C24H17ClN4O3S
COC1=CC=C(C=C1)C1=C2C(SC3=C2N=NN(C2=CC=C(Cl)C=C2)C3=O)=NC(C)=C1C(C)=O
8-acetyl-3-(4-chlorophenyl)-9-(4-methoxyphenyl)-7-methylpyrido[1,2]thieno[3,4-b]triazin-4-one
12-acetyl-5-(4-chlorophenyl)-13-(4-methoxyphenyl)-11-methyl-8-thia-3,4,5,10-tetraazatricyclo[7.4.0.0²,⁷]trideca-1(13),2(7),3,9,11-pentaen-6-one
{"alternativeParents":["CHEMONTID:0000344","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0003671","CHEMONTID:0001920","CHEMONTID:0000128","CHEMONTID:0004152","CHEMONTID:0001099","CHEMONTID:0004106","CHEMONTID:0001030","CHEMONTID:0000097","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:000413...
null
null
InChI=1S/C26H27F3N6O3S/c1-3-13-35(14-4-2)39(36,37)21-8-7-20(24-31-12-9-22(34-24)26(27,28)29)33-23(21)19-6-5-18(15-32-19)38-17-25(16-30)10-11-25/h5-9,12,15H,3-4,10-11,13-14,17H2,1-2H3
LSWGJSBWSWHIMP-UHFFFAOYSA-N
CCCN(CCC)[S](=O)(=O)C1=C(N=C(C=C1)C1=NC=CC(=N1)C(F)(F)F)C1=CC=C(OCC2(CC2)C#N)C=N1
C26H27F3N6O3S
null
null
5'-[(1-cyanocyclopropyl)methoxy]-N,N-dipropyl-6-[4-(trifluoromethyl)pyrimidin-2-yl]-[2,2'-bipyridine]-3-sulfonamide
null
null
null
InChI=1S/C18H15Br2Cl2N3O/c1-3-6-25-17(26)12-7-10(19)8-13(20)16(12)24(2)18(25)23-15-5-4-11(21)9-14(15)22/h4-5,7-9H,3,6H2,1-2H3/b23-18-
LSWQLQCNLWHIKA-NKFKGCMQSA-N
CCCN1C(=O)C2=CC(Br)=CC(Br)=C2N(C)\C1=N\C1=C(Cl)C=C(Cl)C=C1
C18H15Br2Cl2N3O
null
null
(2Z)-6,8-dibromo-2-[(2,4-dichlorophenyl)imino]-1-methyl-3-propyl-1,2,3,4-tetrahydroquinazolin-4-one
null
null
null
InChI=1S/C22H24ClN5OS/c23-17-11-15-13-29-12-14-5-3-6-16(18(14)15)19(17)20-25-21(24)27-22(26-20)30-10-4-9-28-7-1-2-8-28/h3,5-6,11H,1-2,4,7-10,12-13H2,(H2,24,25,26,27)
LSWSNXZNYSTVOO-UHFFFAOYSA-N
C1CCN(C1)CCCSC2=NC(=NC(=N2)N)C3=C(C=C4COCC5=C4C3=CC=C5)Cl
C22H24ClN5OS
C1CCN(C1)CCCSC2=NC(=NC(=N2)N)C3=C(C=C4COCC5=C4C3=CC=C5)Cl
4-(7-chloro-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-8-yl)-6-(3-pyrrolidin-1-ylpropylsulfanyl)-1,3,5-triazin-2-amine
4-{7-chloro-3-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5,7,9(13),10-pentaen-8-yl}-6-{[3-(pyrrolidin-1-yl)propyl]sulfanyl}-1,3,5-triazin-2-amine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003411","CHEMONTID:0004637","CHEMONTID:0001693","CHEMONTID:0003863","CHEMONTID:0003449","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0003260","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:000...
{"jp":1,"ep":3,"ca":1,"us":2}
null
InChI=1S/C10H9ClN2O/c11-9-3-7(4-12)1-2-8(9)10-5-13-6-14-10/h1-3,5-6H,4,12H2
LSWXVVVVXPAUEK-UHFFFAOYSA-N
NCC1=CC(Cl)=C(C=C1)C1=CN=CO1
C10H9ClN2O
C1=CC(=C(C=C1CN)Cl)C2=CN=CO2
[3-chloro-4-(1,3-oxazol-5-yl)phenyl]methanamine
1-[3-chloro-4-(1,3-oxazol-5-yl)phenyl]methanamine
null
{"cn":1,"us":1,"wo":1}
null
InChI=1S/C22H20O4/c23-21-15-5-9-19(10-6-15)25-13-17-3-1-2-4-18(17)14-26-20-11-7-16(8-12-20)22(21)24/h1-12,21-24H,13-14H2/t21-,22+
LSWYBONAVYVMNW-SZPZYZBQSA-N
C1C2=CC=CC=C2COC3=CC=C(C=C3)[C@H]([C@H](C4=CC=C(O1)C=C4)O)O
C22H20O4
C1C2=CC=CC=C2COC3=CC=C(C=C3)C(C(C4=CC=C(O1)C=C4)O)O
(2S,3R)-8,17-dioxatetracyclo[16.2.2.24,7.010,15]tetracosa-1(21),4,6,10,12,14,18(22),19,23-nonaene-2,3-diol
(2R,3S)-8,17-dioxatetracyclo[16.2.2.2⁴,⁷.0¹⁰,¹⁵]tetracosa-1(20),4,6,10,12,14,18,21,23-nonaene-2,3-diol
{"alternativeParents":["CHEMONTID:0002448","CHEMONTID:0001661","CHEMONTID:0002467","CHEMONTID:0004140","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000128","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic compounds","subclass":"CHEMONTID:0000254","substituents":["A...
null
null
InChI=1S/C29H28FNO4/c1-29(2,3)16-17-31(27(33)23-12-15-26(32)25(18-23)28(34)35)19-22-8-6-20(7-9-22)4-5-21-10-13-24(30)14-11-21/h6-15,18,32H,16-17,19H2,1-3H3,(H,34,35)
LSWYCTGINIAMTP-UHFFFAOYSA-N
CC(C)(C)CCN(CC1=CC=C(C=C1)C#CC1=CC=C(F)C=C1)C(=O)C1=CC(C(O)=O)=C(O)C=C1
C29H28FNO4
CC(C)(C)CCN(CC1=CC=C(C=C1)C#CC1=CC=C(F)C=C1)C(=O)C1=CC(C(O)=O)=C(O)C=C1
null
5-[(3,3-dimethylbutyl)({4-[2-(4-fluorophenyl)ethynyl]phenyl}methyl)carbamoyl]-2-hydroxybenzoic acid
null
null
null
InChI=1S/C78H114N16O26S3/c1-9-38(3)61(92-65(106)47(79)33-60(103)104)75(116)81-40(5)64(105)82-49(26-28-122-7)67(108)85-52(31-43-16-20-45(98)21-17-43)69(110)86-51(30-42-14-12-11-13-15-42)70(111)89-55(35-95)73(114)91-57(37-121)74(115)87-54(34-58(80)100)72(113)94-63(41(6)97)77(118)84-50(27-29-123-8)66(107)83-48(24-25-59(10...
LSWZYMCZILXSSF-SCKHELMGSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CO)C(O)=O
C78H114N16O26S3
null
null
(4S)-4-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-amino-3-carboxypropanamido]-3-methylpentanamido]propanamido]-4-(methylsulfanyl)butanamido]-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanamido]-3-hydroxypropanamido]-3-sulfanylpropanamido]-3-carbamoylpropanamido]-3-hydr...
null
null
null
InChI=1S/C22H16Cl2F6N6O3S/c1-3-38-19-18(21(25,26)27)35(10-31-19)15-7-13(24)16(8-12(15)23)39-9-11-14(36-20(37)34(2)32-33-36)5-4-6-17(11)40-22(28,29)30/h4-8,10H,3,9H2,1-2H3
LSXFIEBWKMJOFG-UHFFFAOYSA-N
CCOC1=C(N(C=N1)C1=C(Cl)C=C(OCC2=C(C=CC=C2SC(F)(F)F)N2N=NN(C)C2=O)C(Cl)=C1)C(F)(F)F
C22H16Cl2F6N6O3S
null
null
1-[2-({2,5-dichloro-4-[4-ethoxy-5-(trifluoromethyl)-1H-imidazol-1-yl]phenoxy}methyl)-3-[(trifluoromethyl)sulfanyl]phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H11ClN2O4/c17-10-4-3-5-11(8-10)18-14(20)9-23-19-15(21)12-6-1-2-7-13(12)16(19)22/h1-8H,9H2,(H,18,20)
LSXJFSSRQOTRPQ-UHFFFAOYSA-N
ClC1=CC=CC(NC(=O)CON2C(=O)C3=CC=CC=C3C2=O)=C1
C16H11ClN2O4
null
null
N-(3-chlorophenyl)-2-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)oxy]acetamide
null
null
null
InChI=1S/C23H21BrClNO3/c1-10-4-13(24)5-11(2)17(10)19-21(27)18-16-7-15(12-6-14(25)9-26-8-12)23(3,29-16)20(18)22(19)28/h4-6,8-9,15-16,18,20,28H,7H2,1-3H3
LSXLDDUZEOHVDU-UHFFFAOYSA-N
CC1=CC(Br)=CC(C)=C1C1=C(O)C2C(C3CC(C4=CN=CC(Cl)=C4)C2(C)O3)C1=O
C23H21BrClNO3
CC1=CC(Br)=CC(C)=C1C1=C(O)C2C(C3CC(C4=CN=CC(Cl)=C4)C2(C)O3)C1=O
null
4-(4-bromo-2,6-dimethylphenyl)-8-(5-chloropyridin-3-yl)-5-hydroxy-7-methyl-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C24H31ClN2/c1-2-3-4-5-6-10-15-27-19-21(23-14-13-22(25)16-24(23)27)18-26-17-20-11-8-7-9-12-20/h7-9,11-14,16,19,26H,2-6,10,15,17-18H2,1H3
LSXNGIGJEDFDAB-UHFFFAOYSA-N
CCCCCCCCN1C=C(CNCC2=CC=CC=C2)C2=CC=C(Cl)C=C12
C24H31ClN2
null
null
benzyl[(6-chloro-1-octyl-1H-indol-3-yl)methyl]amine
null
null
null
InChI=1S/C29H23F9O4/c30-21-9-16(27-39-13-18(14-40-27)15-3-1-2-4-15)5-7-20(21)17-10-23(32)26(24(33)11-17)28(34,35)41-19-6-8-25(22(31)12-19)42-29(36,37)38/h5-12,15,18,27H,1-4,13-14H2/t18-,27-
LSXYUKKNPKGSMQ-TULSRQJMSA-N
FC1=CC(=CC(F)=C1C(F)(F)OC1=CC(F)=C(OC(F)(F)F)C=C1)C1=C(F)C=C(C=C1)[C@H]1OC[C@@H](CO1)C1CCCC1
C29H23F9O4
null
null
(2r,5r)-5-cyclopentyl-2-(4'-{difluoro[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl}-2,3',5'-trifluoro-[1,1'-biphenyl]-4-yl)-1,3-dioxane
null
null
null
InChI=1S/C25H29F3N4O2/c1-3-31-7-6-21(10-23(31)33)32-14-16(2)22-5-4-18(9-19(22)15-32)24(34)30-20-8-17(12-29-13-20)11-25(26,27)28/h4-5,8-9,12-13,16,21H,3,6-7,10-11,14-15H2,1-2H3,(H,30,34)
LSYBTZTUAPCYSB-UHFFFAOYSA-N
CCN1CCC(CC1=O)N1CC(C)C2=CC=C(C=C2C1)C(=O)NC1=CN=CC(CC(F)(F)F)=C1
C25H29F3N4O2
null
null
2-(1-ethyl-2-oxopiperidin-4-yl)-4-methyl-N-[5-(2,2,2-trifluoroethyl)pyridin-3-yl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
null
null
null
InChI=1S/C27H33ClN4O7/c1-5-39-20(18-8-6-7-9-19(18)28)14-32-21(33)15-31(17(3)25(34)30-10-12-38-13-11-30)26(35)22-16(2)23(27(36)37-4)29-24(22)32/h6-9,17,20,29H,5,10-15H2,1-4H3
LSYBXCLVTNPCKU-UHFFFAOYSA-N
CCOC(CN1C2=C(C(C)=C(N2)C(=O)OC)C(=O)N(CC1=O)C(C)C(=O)N1CCOCC1)C1=C(Cl)C=CC=C1
C27H33ClN4O7
null
null
methyl 1-[2-(2-chlorophenyl)-2-ethoxyethyl]-6-methyl-4-[1-(morpholin-4-yl)-1-oxopropan-2-yl]-2,5-dioxo-1H,2H,3H,4H,5H,8H-pyrrolo[2,3-e][1,4]diazepine-7-carboxylate
null
null
null