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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/C20H18ClF3N2O4S2/c1-4-9-26-17(27)14(15(16(21)25-26)30-19(28)29-5-2)13-12-10(20(22,23)24)7-6-8-11(12)32-18(13)31-3/h6-8H,4-5,9H2,1-3H3
APBHOOQHTJDEGU-UHFFFAOYSA-N
CCCN1N=C(Cl)C(OC(=O)OCC)=C(C2=C(SC)SC3=CC=CC(=C23)C(F)(F)F)C1=O
C20H18ClF3N2O4S2
null
null
3-chloro-5-[2-(methylsulfanyl)-4-(trifluoromethyl)-1-benzothiophen-3-yl]-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl ethyl carbonate
null
null
null
InChI=1S/C26H28ClNO3/c27-16-7-12-26(29)28-17-15-21-13-14-24(30-19-22-8-3-1-4-9-22)25(18-21)31-20-23-10-5-2-6-11-23/h1-6,8-11,13-14,18H,7,12,15-17,19-20H2,(H,28,29)
APBKHJAWSGTZGE-UHFFFAOYSA-N
ClCCCC(=O)NCCC1=CC(OCC2=CC=CC=C2)=C(OCC2=CC=CC=C2)C=C1
C26H28ClNO3
null
null
N-{2-[3,4-bis(benzyloxy)phenyl]ethyl}-4-chlorobutanamide
null
null
null
InChI=1S/C21H24F5N3O2/c1-3-29(12(2)13-8-6-4-5-7-9-13)19(30)17-15(22)10-14(11-16(17)23)18-27-20(31-28-18)21(24,25)26/h10-13H,3-9H2,1-2H3
APBQGOQNWBWRMR-UHFFFAOYSA-N
CCN(C(C)C1CCCCCC1)C(=O)C1=C(F)C=C(C=C1F)C1=NOC(=N1)C(F)(F)F
C21H24F5N3O2
null
null
N-(1-cycloheptylethyl)-N-ethyl-2,6-difluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
null
null
null
InChI=1S/C12H8F3N5O3S2/c1-20-8(22)5(4-2-16-3-24-4)6(9(20)23)7(21)17-11-19-18-10(25-11)12(13,14)15/h2-3,5-6H,1H3,(H,17,19,21)
APBRKDFGVQFEPK-UHFFFAOYSA-N
CN1C(=O)C(C(C2=CN=CS2)C1=O)C(=O)NC1=NN=C(S1)C(F)(F)F
C12H8F3N5O3S2
CN1C(=O)C(C(C2=CN=CS2)C1=O)C(=O)NC1=NN=C(S1)C(F)(F)F
null
1-methyl-2,5-dioxo-4-(1,3-thiazol-5-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
null
null
null
InChI=1S/C9H9N2O5P/c12-9(13)4-6-2-1-3-7-10-5-8(11(6)7)17(14,15)16/h1-3,5H,4H2,(H,12,13)(H2,14,15,16)
APBWSWCWVNZHIH-UHFFFAOYSA-N
OC(=O)CC1=CC=CC2=NC=C(N12)[P](O)(O)=O
C9H9N2O5P
C1=CC2=NC=C(N2C(=C1)CC(=O)O)P(=O)(O)O
2-(3-phosphonoimidazo[1,2-a]pyridin-5-yl)acetic acid
2-{3-phosphonoimidazo[1,2-a]pyridin-5-yl}acetic acid
{"alternativeParents":["CHEMONTID:0004396","CHEMONTID:0000089","CHEMONTID:0002311","CHEMONTID:0001302","CHEMONTID:0004144","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0000400","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000328","...
{"ep":1,"wo":1}
null
InChI=1S/C27H28ClN5O2/c1-33-22-13-14-23(28)31-26(22)25(21(15-29)27(33)34)30-20-11-9-19(10-12-20)24(18-5-3-2-4-6-18)32-35-16-17-7-8-17/h2-6,13-14,17,19-20,30H,7-12,16H2,1H3/t19-,20-
APBXUGHPHKAFPI-MXVIHJGJSA-N
CN1C(=O)C(C#N)=C(N[C@H]2CC[C@@H](CC2)C(=NOCC2CC2)C2=CC=CC=C2)C2=NC(Cl)=CC=C12
C27H28ClN5O2
null
null
6-chloro-1-methyl-2-oxo-4-{[(1r,4r)-4-{[(cyclopropylmethoxy)imino](phenyl)methyl}cyclohexyl]amino}-1,2-dihydro-1,5-naphthyridine-3-carbonitrile
null
null
null
InChI=1S/C13H22F3NO3S/c1-6-7-8-20-11(18)9(2)10(13(14,15)16)17-21(19)12(3,4)5/h10,17H,2,6-8H2,1,3-5H3/t10-,21-/m1/s1
APCHGWSBIDZWIW-LADRHHBVSA-N
CCCCOC(=O)C(=C)[C@H](C(F)(F)F)N[S@](=O)C(C)(C)C
C13H22F3NO3S
CCCCOC(=O)C(=C)C(C(F)(F)F)NS(=O)C(C)(C)C
butyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-2-methylidenebutanoate
butyl (3R)-4,4,4-trifluoro-2-methylidene-3-{[(R)-2-methylpropane-2-sulfinyl]amino}butanoate
null
null
null
InChI=1S/C64H56Cl2N20O34S11/c1-2-86(64-75-60(66)74-63(77-64)71-37-10-18-44(125(98,99)100)42(30-37)81-85-56-48(129(110,111)112)28-32-26-46(127(104,105)106)54(52(68)50(32)58(56)88)83-79-35-7-15-40(16-8-35)123(93,94)24-21-120-131(116,117)118)19-22-121(89,90)38-11-3-33(4-12-38)69-61-72-59(65)73-62(76-61)70-36-9-17-43(124(9...
APCHWCAWOLAUPU-UHFFFAOYSA-N
CCN(CC[S](=O)(=O)C1=CC=C(NC2=NC(Cl)=NC(NC3=CC(N=NC4=C(O)C5=C(C=C(C(N=NC6=CC=C(C=C6)[S](=O)(=O)CCO[S](O)(=O)=O)=C5N)[S](O)(=O)=O)C=C4[S](O)(=O)=O)=C(C=C3)[S](O)(=O)=O)=N2)C=C1)C1=NC(NC2=CC(N=NC3=C(O)C4=C(C=C(C(N=NC5=CC=C(C=C5)[S](=O)(=O)CCO[S](O)(=O)=O)=C4N)[S](O)(=O)=O)C=C3[S](O)(=O)=O)=C(C=C2)[S](O)(=O)=O)=NC(Cl)=N1
C64H56Cl2N20O34S11
CCN(CCS(=O)(=O)C1=CC=C(NC2=NC(Cl)=NC(NC3=CC(N=NC4=C(O)C5=C(C=C(C(N=NC6=CC=C(C=C6)S(=O)(=O)CCOS(O)(=O)=O)=C5N)S(O)(=O)=O)C=C4S(O)(=O)=O)=C(C=C3)S(O)(=O)=O)=N2)C=C1)C1=NC(NC2=CC(N=NC3=C(O)C4=C(C=C(C(N=NC5=CC=C(C=C5)S(=O)(=O)CCOS(O)(=O)=O)=C4N)S(O)(=O)=O)C=C3S(O)(=O)=O)=C(C=C2)S(O)(=O)=O)=NC(Cl)=N1
null
4-amino-6-[2-(5-{[4-({4-[2-({4-[(3-{2-[8-amino-1-hydroxy-3,6-disulfo-7-(2-{4-[2-(sulfooxy)ethanesulfonyl]phenyl}diazen-1-yl)naphthalen-2-yl]diazen-1-yl}-4-sulfophenyl)amino]-6-chloro-1,3,5-triazin-2-yl}(ethyl)amino)ethanesulfonyl]phenyl}amino)-6-chloro-1,3,5-triazin-2-yl]amino}-2-sulfophenyl)diazen-1-yl]-5-hydroxy-3-(2...
null
null
null
InChI=1S/C23H30N2O3S/c1-17-3-7-19(8-4-17)15-24-23(26)21-11-9-20(10-12-21)16-25-29(27,28)22-13-5-18(2)6-14-22/h3-8,13-14,20-21,25H,9-12,15-16H2,1-2H3,(H,24,26)
APCJUJQZJHBPIP-UHFFFAOYSA-N
CC1=CC=C(C=C1)CNC(=O)C2CCC(CC2)CNS(=O)(=O)C3=CC=C(C=C3)C
C23H30N2O3S
CC1=CC=C(C=C1)CNC(=O)C2CCC(CC2)CNS(=O)(=O)C3=CC=C(C=C3)C
N-[(4-methylphenyl)methyl]-4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide
4-[(4-methylbenzenesulfonamido)methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide
{"alternativeParents":["CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0001585","CHEMONTID:0003137","CHEMONTID:0001663","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0004517","intermediateNodes":["CHEMONTID:0003276"],"kingdom":"CHEMONTID:0000000","molecula...
{"us":1,"wo":1}
null
InChI=1S/C26H27N5O2S/c1-18-15-19(10-12-23(18)33-17-21-7-4-5-13-27-21)29-26-30-22-11-9-20(16-24(22)34-26)28-25(32)8-6-14-31(2)3/h4-13,15-16H,14,17H2,1-3H3,(H,28,32)(H,29,30)/b8-6+
APCLULOIGITEKE-SOFGYWHQSA-N
CC1=C(C=CC(=C1)NC2=NC3=C(S2)C=C(C=C3)NC(=O)/C=C/CN(C)C)OCC4=CC=CC=N4
C26H27N5O2S
CC1=C(C=CC(=C1)NC2=NC3=C(S2)C=C(C=C3)NC(=O)C=CCN(C)C)OCC4=CC=CC=N4
(E)-4-(dimethylamino)-N-[2-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]but-2-enamide
(2E)-4-(dimethylamino)-N-[2-({3-methyl-4-[(pyridin-2-yl)methoxy]phenyl}amino)-1,3-benzothiazol-6-yl]but-2-enamide
null
null
null
InChI=1S/C21H26FN3O7/c1-6-30-25-17(26)15-10-20(2,3)31-18(15)23-19(27)21(29-5)11-16(24-32-21)12-7-13(22)9-14(8-12)28-4/h7-9H,6,10-11H2,1-5H3,(H,23,27)(H,25,26)
APCMVSZVUUTCNF-UHFFFAOYSA-N
CCONC(=O)C1=C(NC(=O)C2(CC(=NO2)C2=CC(OC)=CC(F)=C2)OC)OC(C)(C)C1
C21H26FN3O7
null
null
N-[3-(ethoxycarbamoyl)-5,5-dimethyl-4,5-dihydrofuran-2-yl]-3-(3-fluoro-5-methoxyphenyl)-5-methoxy-4,5-dihydro-1,2-oxazole-5-carboxamide
null
null
null
InChI=1S/C13H30P.CHNS/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;2-1-3/h5-13H2,1-4H3;3H/q+1;/p-1
APCNRDHUBGEWCN-UHFFFAOYSA-M
[S-]C#N.CCCC[P+](C)(CCCC)CCCC
C14H30NPS
null
null
cyanosulfanide; tributyl(methyl)phosphanium
null
null
null
InChI=1S/C21H21N3O4S/c1-2-3-8-13-24-16-11-6-4-9-14(16)19(25)18(21(24)26)20-22-15-10-5-7-12-17(15)29(27,28)23-20/h4-7,9-12,25H,2-3,8,13H2,1H3,(H,22,23)
APCOFTXIYFPDTP-UHFFFAOYSA-N
CCCCCN1C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=CC=CC=C4N3)O
C21H21N3O4S
CCCCCN1C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=CC=CC=C4N3)O
3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-pentylquinolin-2-one
3-(4-hydroxy-2-oxo-1-pentyl-1,2-dihydroquinolin-3-yl)-4H-1λ⁶,2,4-benzothiadiazine-1,1-dione
{"alternativeParents":["CHEMONTID:0001716","CHEMONTID:0000057","CHEMONTID:0001715","CHEMONTID:0001160","CHEMONTID:0004151","CHEMONTID:0002448","CHEMONTID:0003886","CHEMONTID:0003889","CHEMONTID:0004144","CHEMONTID:0000270","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000007","CHEMONTID:0004150","CHEMONTID:000244...
{"ep":1,"us":1,"wo":1}
null
InChI=1S/C22H22BrClN6O2/c1-5-15-7-6-8-19(30-22(31)28(4)26-27-30)16(15)12-32-21-10-18(24)20(9-13(21)2)29-14(3)17(23)11-25-29/h6-11H,5,12H2,1-4H3
APCVDHBZPFVAKN-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(N2N=CC(Br)=C2C)C(Cl)=C1
C22H22BrClN6O2
null
null
1-(2-{[4-(4-bromo-5-methyl-1H-pyrazol-1-yl)-5-chloro-2-methylphenoxy]methyl}-3-ethylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H16Cl2OS/c1-3-8-20(19)13-5-7-16(18)14(10-13)12-4-6-15(17)11(2)9-12/h4-7,9-10H,3,8H2,1-2H3
APCWKWXLYYOSDB-UHFFFAOYSA-N
CCC[S](=O)C1=CC=C(Cl)C(=C1)C1=CC(C)=C(Cl)C=C1
C16H16Cl2OS
null
null
2,4'-dichloro-3'-methyl-5-(propane-1-sulfinyl)-1,1'-biphenyl
null
null
null
InChI=1S/C15H13F3N6O/c1-2-10(11-6-21-13(8-20-11)25-15(16,17)18)14-12(7-19-9-22-14)24-5-3-4-23-24/h3-10H,2H2,1H3
APCXKNSUQMXPDS-UHFFFAOYSA-N
CCC(C1=NC=C(OC(F)(F)F)N=C1)C1=NC=NC=C1N1C=CC=N1
C15H13F3N6O
null
null
5-(1H-pyrazol-1-yl)-4-{1-[5-(trifluoromethoxy)pyrazin-2-yl]propyl}pyrimidine
null
null
null
InChI=1S/C22H15ClF6N4O3S/c23-12-4-10(3-11(5-12)21(24,25)26)20(22(27,28)29)6-16(33-36-20)17-14-1-2-37-18(14)15(8-30-17)19(34)32-13-7-31-35-9-13/h1-5,8,13,31H,6-7,9H2,(H,32,34)
APDBWRVUZVOJPM-UHFFFAOYSA-N
FC(F)(F)C1=CC(Cl)=CC(=C1)C1(CC(=NO1)C1=C2C=CSC2=C(C=N1)C(=O)NC1CNOC1)C(F)(F)F
C22H15ClF6N4O3S
null
null
4-{5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl}-N-(1,2-oxazolidin-4-yl)thieno[3,2-c]pyridine-7-carboxamide
null
null
null
InChI=1S/C16H6Cl4/c17-8-3-7-1-2-9-13(19)6-14(20)11-5-12(18)10(4-8)15(7)16(9)11/h1-6H
APDFSJXVJOXEFY-UHFFFAOYSA-N
ClC1=CC2=CC=C3C(Cl)=CC(Cl)=C4C=C(Cl)C(=C1)C2=C34
C16H6Cl4
null
null
1,3,5,7-tetrachloropyrene
null
null
null
InChI=1S/C18H12ClN5O2/c19-15-14-16(12-7-4-8-20-9-12)23-24(10-13(25)26)18(14)22-21-17(15)11-5-2-1-3-6-11/h1-9H,10H2,(H,25,26)
APDGRYHRGKHEAW-UHFFFAOYSA-N
OC(=O)CN1N=C(C2=C(Cl)C(=NN=C12)C1=CC=CC=C1)C1=CN=CC=C1
C18H12ClN5O2
C1=CC=C(C=C1)C2=NN=C3C(=C2Cl)C(=NN3CC(=O)O)C4=CN=CC=C4
2-(4-chloro-5-phenyl-3-pyridin-3-ylpyrazolo[3,4-c]pyridazin-1-yl)acetic acid
2-[4-chloro-5-phenyl-3-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridazin-1-yl]acetic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002006","CHEMONTID:0000060","CHEMONTID:0002279","CHEMONTID:0001030","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000...
{"jp":1,"wo":1,"ep":1,"us":5}
null
InChI=1S/C22H20ClN3O3S/c1-13-19(16-5-4-6-17(12-16)26(2)3)24-22(30-13)25-20(27)15-9-7-14(8-10-15)11-18(23)21(28)29/h4-12H,1-3H3,(H,28,29)(H,24,25,27)
APDHCTLQWNYSAD-UHFFFAOYSA-N
CN(C)C1=CC=CC(=C1)C1=C(C)SC(NC(=O)C2=CC=C(C=C(Cl)C(O)=O)C=C2)=N1
C22H20ClN3O3S
null
null
2-chloro-3-[4-({4-[3-(dimethylamino)phenyl]-5-methyl-1,3-thiazol-2-yl}carbamoyl)phenyl]prop-2-enoic acid
null
null
null
InChI=1S/C18H22ClN3O3/c1-21-6-8-22(9-7-21)18(24)15-12(19)3-2-4-13(15)20-17(23)14-11-5-10-25-16(11)14/h2-4,11,14,16H,5-10H2,1H3,(H,20,23)/t11-,14-,16-/m0/s1
APDHECLBTLWVPJ-PJODQICGSA-N
[H][C@@]12CCO[C@]1([H])[C@H]2C(=O)NC1=C(C(=O)N2CCN(C)CC2)C(Cl)=CC=C1
C18H22ClN3O3
null
null
(1S,5S,6S)-N-[3-chloro-2-(4-methylpiperazine-1-carbonyl)phenyl]-2-oxabicyclo[3.1.0]hexane-6-carboxamide
null
null
null
InChI=1S/C25H31N3S/c1-2-9-21(10-3-1)19-27-28-24(17-22-11-6-16-26-18-22)25-15-14-23(29-25)13-12-20-7-4-5-8-20/h6,11,14-16,18,20-21,27H,1-5,7-10,17,19H2
APDHSCMJFIPAGB-UHFFFAOYSA-N
C(NN=C(CC1=CN=CC=C1)C1=CC=C(S1)C#CC1CCCC1)C1CCCCC1
C25H31N3S
null
null
3-{2-[2-(cyclohexylmethyl)hydrazin-1-ylidene]-2-[5-(2-cyclopentylethynyl)thiophen-2-yl]ethyl}pyridine
null
null
null
InChI=1S/C18H25ClN6O/c1-4-25(5-2)11-10-20-16-12-13(3)21-17(23-16)24-18(26)22-15-8-6-14(19)7-9-15/h6-9,12H,4-5,10-11H2,1-3H3,(H3,20,21,22,23,24,26)
APDKCJPAKBKFFY-UHFFFAOYSA-N
CCN(CC)CCNC1=NC(NC(=O)NC2=CC=C(Cl)C=C2)=NC(C)=C1
C18H25ClN6O
null
null
1-(4-chlorophenyl)-3-(4-{[2-(diethylamino)ethyl]amino}-6-methylpyrimidin-2-yl)urea
null
null
null
InChI=1S/C24H20N3.2C17H14N3.Ir/c1-2-7-16(8-3-1)17-12-13-18-22(15-17)27-21-11-5-4-10-20(21)26-24(27)19-9-6-14-25-23(18)19;2*1-11(2)14-7-8-16-17(19-14)13-6-4-3-5-12(13)15-9-10-18-20(15)16;/h4-6,10-16H,1-3,7-8H2;2*3-7,9-11H,1-2H3;/q3*-1;+3
APDKEQZPHSRNLO-UHFFFAOYSA-N
C12=[N]3[Ir+3]456([C-]7=CC=NC(=C17)C1=CC=C(C=C1N2C1=CC=CC=C31)C1CCCCC1)[C-]1=CC(=NC2=C1N1[N]4=CC=C1C1=CC=CC=C21)C(C)C.C12=C(C3=CC=CC=C3C3=CC=[N]5N13)N=C(C=[C-]62)C(C)C
C58H48IrN9
null
null
null
null
null
null
InChI=1S/C25H28N4O2/c1-5-23-28-22(20-10-6-19(16-26)7-11-20)17-29(23)21-12-8-18(9-13-21)14-15-27-24(30)31-25(2,3)4/h6-13,17H,5,14-15H2,1-4H3,(H,27,30)
APDQXVQBEKZPSW-UHFFFAOYSA-N
CCC1=NC(=CN1C1=CC=C(CCNC(=O)OC(C)(C)C)C=C1)C1=CC=C(C=C1)C#N
C25H28N4O2
CCC1=NC(=CN1C2=CC=C(C=C2)CCNC(=O)OC(C)(C)C)C3=CC=C(C=C3)C#N
tert-butyl N-[2-[4-[4-(4-cyanophenyl)-2-ethylimidazol-1-yl]phenyl]ethyl]carbamate
tert-butyl N-(2-{4-[4-(4-cyanophenyl)-2-ethyl-1H-imidazol-1-yl]phenyl}ethyl)carbamate
{"alternativeParents":["CHEMONTID:0001530","CHEMONTID:0002629","CHEMONTID:0002311","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002327","intermediateNodes":["CHEMONTID:0002310"],"kingdom":"CHEMONTI...
{"jp":1,"us":2}
null
InChI=1S/C11H12F3NO2/c12-8-5-9(15-1-3-17-4-2-15)11(14)7(6-16)10(8)13/h5,16H,1-4,6H2
APDWDDALNVSIBA-UHFFFAOYSA-N
OCC1=C(F)C(F)=CC(N2CCOCC2)=C1F
C11H12F3NO2
C1COCCN1C2=CC(=C(C(=C2F)CO)F)F
(2,3,6-trifluoro-5-morpholin-4-ylphenyl)methanol
[2,3,6-trifluoro-5-(morpholin-4-yl)phenyl]methanol
{"alternativeparents":["CHEMONTID:0003901","CHEMONTID:0000033","CHEMONTID:0000284","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0000286","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0003073"],"class":"CHEMONTID:0000107","directparent":"CHEMONTID:00...
{"ca":1,"cn":1,"in":1,"jp":3,"us":4,"wo":3}
null
InChI=1S/C17H20O3S/c1-10(2)21-17-14(13(18)9-11(3)15(17)19)16(20)12-7-5-4-6-8-12/h7,9-10H,4-6,8H2,1-3H3
APDXIFFDLIIBLB-UHFFFAOYSA-N
CC1=CC(=O)C(=C(C1=O)SC(C)C)C(=O)C2=CCCCC2
C17H20O3S
CC1=CC(=O)C(=C(C1=O)SC(C)C)C(=O)C2=CCCCC2
2-(cyclohexene-1-carbonyl)-5-methyl-3-propan-2-ylsulfanylcyclohexa-2,5-diene-1,4-dione
2-(cyclohex-1-ene-1-carbonyl)-5-methyl-3-(propan-2-ylsulfanyl)cyclohexa-2,5-diene-1,4-dione
{"alternativeParents":["CHEMONTID:0004020","CHEMONTID:0002352","CHEMONTID:0003260","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002494","intermediateNodes":["CHEMONTID:0000118","CHEMONTID:0003487","CHEMONTID:0002495","CHEMONTID:0002384"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphat...
null
null
InChI=1S/C56H77N11O16S/c1-30(69)46(54(80)61-40(20-21-45(72)73)50(76)65-44(29-68)56(82)83)67-55(81)47(31(2)70)66-53(79)42(25-32-11-5-4-6-12-32)63-49(75)39(15-9-10-23-57)60-52(78)43(27-34-28-59-38-14-8-7-13-36(34)38)64-51(77)41(26-33-16-18-35(71)19-17-33)62-48(74)37(58)22-24-84-3/h4-8,11-14,16-19,28,30-31,37,39-44,46-47,...
APEBEGVEAXQABR-NMVHEEDYSA-N
CSCC[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(O)=O
C56H77N11O16S
null
null
(4S)-4-[(2S,3R)-2-[(2S,3R)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-(4-hydroxyphenyl)propanamido]-3-(1H-indol-3-yl)propanamido]hexanamido]-3-phenylpropanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]-4-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C5H11NO3.ClH/c1-5(2,4(7)8)9-6-3;/h6H,1-3H3,(H,7,8);1H
APECEDCKCMINIA-UHFFFAOYSA-N
Cl.CNOC(C)(C)C(O)=O
C5H12ClNO3
null
null
2-methyl-2-[(methylamino)oxy]propanoic acid hydrochloride
null
null
null
InChI=1S/C23H17F7N4O2S2/c1-11-7-13(20-19(22(25,26)27)12(2)10-37-20)15(24)8-17(11)36-9-14-16(34-21(35)33(3)31-32-34)5-4-6-18(14)38-23(28,29)30/h4-8,10H,9H2,1-3H3
APEDYEZTWASRKE-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC(F)=C(C=C2C)C2=C(C(C)=CS2)C(F)(F)F)C(SC(F)(F)F)=CC=C1
C23H17F7N4O2S2
CN1N=NN(C1=O)C1=C(COC2=CC(F)=C(C=C2C)C2=C(C(C)=CS2)C(F)(F)F)C(SC(F)(F)F)=CC=C1
null
1-[2-({5-fluoro-2-methyl-4-[4-methyl-3-(trifluoromethyl)thiophen-2-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/C21H15NO4/c1-25-20(23)18-15-11-7-6-10-14(15)17(13-8-4-3-5-9-13)16(12-22)19(18)21(24)26-2/h3-11H,1-2H3
APEIFSIOSDSGON-UHFFFAOYSA-N
COC(=O)C1=C(C(=O)OC)C(C#N)=C(C2=CC=CC=C2)C2=C1C=CC=C2
C21H15NO4
COC(=O)C1=C(C(=O)OC)C(C#N)=C(C2=CC=CC=C2)C2=C1C=CC=C2
null
1,2-dimethyl 3-cyano-4-phenylnaphthalene-1,2-dicarboxylate
null
null
null
InChI=1S/C14H22BrN3O2S/c1-14(2,3)20-13(19)17-9-12-11(15)7-16-18(12)8-10(17)5-6-21-4/h7,10H,5-6,8-9H2,1-4H3/t10-/m0/s1
APEIKTMZTKJBKZ-JTQLQIEISA-N
CSCC[C@H]1CN2N=CC(Br)=C2CN1C(=O)OC(C)(C)C
C14H22BrN3O2S
CSCCC1CN2N=CC(Br)=C2CN1C(=O)OC(C)(C)C
null
tert-butyl (6S)-3-bromo-6-[2-(methylsulfanyl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
null
null
null
InChI=1S/C43H49Cl2N5O7/c1-46-38-12-6-33(7-13-38)2-3-34-8-15-42(49-29-34)56-27-26-55-25-24-54-23-22-53-21-20-52-19-17-48-43(51)36-9-4-35(5-10-36)31-57-41(30-50-18-16-47-32-50)39-14-11-37(44)28-40(39)45/h2-16,18,28-29,32,41,46H,17,19-27,30-31H2,1H3,(H,48,51)/b3-2+
APEMIAVFODZZMO-NSCUHMNNSA-N
CNC1=CC=C(C=C1)/C=C/C2=CN=C(C=C2)OCCOCCOCCOCCOCCNC(=O)C3=CC=C(C=C3)COC(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl
C43H49Cl2N5O7
CNC1=CC=C(C=C1)C=CC2=CN=C(C=C2)OCCOCCOCCOCCOCCNC(=O)C3=CC=C(C=C3)COC(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl
4-[[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]-N-[2-[2-[2-[2-[2-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide
4-{[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethoxy]methyl}-N-[14-({5-[(E)-2-[4-(methylamino)phenyl]ethenyl]pyridin-2-yl}oxy)-3,6,9,12-tetraoxatetradecan-1-yl]benzamide
null
null
null
InChI=1S/C20H19N3O3/c1-11-9-14(10-21)17(16-8-6-5-7-15(11)16)18-19(26-13(3)24)12(2)22-23(4)20(18)25/h5-8,11H,9H2,1-4H3
APENKORACVOMQK-UHFFFAOYSA-N
CC1CC(C#N)=C(C2=CC=CC=C12)C1=C(OC(C)=O)C(C)=NN(C)C1=O
C20H19N3O3
null
null
5-(2-cyano-4-methyl-3,4-dihydronaphthalen-1-yl)-1,3-dimethyl-6-oxo-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C17H19NO3S2Se/c19-14(10-22)15(20)11-23-24-16-9-5-4-8-13(16)17(21)18-12-6-2-1-3-7-12/h1-9,14-15,19-20,22H,10-11H2,(H,18,21)/t14-,15-/m0/s1
APEOOWBCRCXWGU-PTTDRDKLSA-N
O[C@@H](CS)[C@@H](O)CS[Se]C1=C(C=CC=C1)C(=O)NC1=CC=CC=C1
C17H19NO3S2Se
OC(CS)C(O)CS[Se]C1=C(C=CC=C1)C(=O)NC1=CC=CC=C1
null
2-({[(2R,3R)-2,3-dihydroxy-4-sulfanylbutyl]sulfanyl}selanyl)-N-phenylbenzamide
null
null
null
InChI=1S/C19H22FNO3S/c1-13-5-11-16(12-6-13)25(23,24)17(21-18(22)19(2,3)4)14-7-9-15(20)10-8-14/h5-12,17H,1-4H3,(H,21,22)
APEQCDJOFIPORD-UHFFFAOYSA-N
CC1=CC=C(C=C1)S(=O)(=O)C(C2=CC=C(C=C2)F)NC(=O)C(C)(C)C
C19H22FNO3S
CC1=CC=C(C=C1)S(=O)(=O)C(C2=CC=C(C=C2)F)NC(=O)C(C)(C)C
N-[(4-fluorophenyl)-(4-methylphenyl)sulfonylmethyl]-2,2-dimethylpropanamide
N-[(4-fluorophenyl)(4-methylbenzenesulfonyl)methyl]-2,2-dimethylpropanamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004233","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0000505","CHEMONTID:0001663","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Tosyl compound","Benzenesulfonyl group","Fluorobenzene",...
{"wo":1,"ep":1,"us":1}
null
InChI=1S/C25H21N3O2/c1-28(21-10-3-2-4-11-21)24(30)16-20-15-14-18-9-7-12-22(25(18)27-20)26-17-19-8-5-6-13-23(19)29/h2-17,29-30H,1H3
APERZGMUTQUMOV-UHFFFAOYSA-N
CN(C(O)=CC1=NC2=C(C=CC=C2N=CC2=C(O)C=CC=C2)C=C1)C1=CC=CC=C1
C25H21N3O2
null
null
2-{[(2-{2-hydroxy-2-[methyl(phenyl)amino]ethenyl}quinolin-8-yl)imino]methyl}phenol
null
null
null
InChI=1S/C54H35N3S/c1-4-14-36(15-5-1)38-18-12-21-43(33-38)55(44-29-28-40-32-39(26-27-41(40)34-44)37-16-6-2-7-17-37)45-30-31-49-51(35-45)58-50-25-13-23-47-52-46-22-10-11-24-48(46)56(42-19-8-3-9-20-42)54(52)57(49)53(47)50/h1-35H
APETVZRGIPGQBF-UHFFFAOYSA-N
S1C2=C3N(C4=C(C5=CC=CC=C5N4C4=CC=CC=C4)C3=CC=C2)C2=CC=C(C=C12)N(C1=CC(=CC=C1)C1=CC=CC=C1)C1=CC2=C(C=C1)C=C(C=C2)C1=CC=CC=C1
C54H35N3S
null
null
N-{[1,1'-biphenyl]-3-yl}-21-phenyl-N-(6-phenylnaphthalen-2-yl)-8-thia-1,21-diazahexacyclo[11.9.1.0²,⁷.0⁹,²³.0¹⁴,²².0¹⁵,²⁰]tricosa-2,4,6,9(23),10,12,14(22),15,17,19-decaen-5-amine
null
null
null
InChI=1S/C47H90N2O2/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-37-46(50)42-48(39-40-49(7-3)45-36-34-35-44(4)41-45)43-47(51)38-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h34-36,41,46-47,50-51H,5-33,37-40,42-43H2,1-4H3
APEUXOCJJQHNLG-UHFFFAOYSA-N
CCCCCCCCCCCCCCCCC(O)CN(CCN(CC)C1=CC(C)=CC=C1)CC(O)CCCCCCCCCCCCCCCC
C47H90N2O2
null
null
1-({2-[ethyl(3-methylphenyl)amino]ethyl}(2-hydroxyoctadecyl)amino)octadecan-2-ol
null
null
null
InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h4-6,8-9H,2-3,7H2,1H3/b6-5-/t8-/m0/s1
APFBWMGEGSELQP-SLGIHZDVSA-N
CC\C=C/C[C@@H](O)C=C
C8H14O
CCC=CCC(C=C)O
(3R,5Z)-octa-1,5-dien-3-ol
(3R,5Z)-octa-1,5-dien-3-ol
{"alternativeparents":["CHEMONTID:0001661","CHEMONTID:0004150"],"class":"CHEMONTID:0003909","directparent":"CHEMONTID:0001334","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0001334","substituents":["Fatty alcohol","Secondary alcohol","Organ...
{"cn":2,"ep":2,"us":3,"wo":1}
null
InChI=1S/4C10H8N3.2C6H5S.3Ni/c4*1-3-7-11-9(5-1)13-10-6-2-4-8-12-10;2*7-6-4-2-1-3-5-6;;;/h4*1-8H;2*1-5H;;;/q6*-1;3*+2
APFCKMZVXUVHGJ-UHFFFAOYSA-N
[S-](C1=CC=CC=C1)[Ni++]123[N]4=CC=CC=C4[N-]4C5=CC=CC=[N]5[Ni++]56([S-]C7=CC=CC=C7)[N]7=CC=CC=C7[N-](C7=CC=CC=[N]17)[Ni++]4([N-](C1=CC=CC=[N]21)C1=CC=CC=[N]51)[N-](C1=CC=CC=[N]31)C1=CC=CC=[N]61
C52H42N12Ni3S2
null
null
null
null
null
null
InChI=1S/C21H22INO3S/c22-12-5-3-1-2-4-7-15-8-6-9-16(13-15)18-11-10-17(26-18)14-19-20(24)23-21(25)27-19/h6,8-11,13-14H,1-5,7,12H2,(H,23,24,25)
APFDNMHUDMMQFH-UHFFFAOYSA-N
ICCCCCCCC1=CC=CC(=C1)C1=CC=C(O1)C=C1SC(=O)NC1=O
C21H22INO3S
null
null
5-({5-[3-(7-iodoheptyl)phenyl]furan-2-yl}methylidene)-1,3-thiazolidine-2,4-dione
null
null
null
InChI=1S/C24H24N4O/c1-2-6-21(7-3-1)29-16-17-8-10-18(11-9-17)23-27-22-13-20(15-26-24(22)28-23)19-5-4-12-25-14-19/h1-3,6-11,13,15,19,25H,4-5,12,14,16H2,(H,26,27,28)
APFHZQGXMCYEFM-UHFFFAOYSA-N
C1CC(CNC1)C2=CC3=C(N=C2)N=C(N3)C4=CC=C(C=C4)COC5=CC=CC=C5
C24H24N4O
C1CC(CNC1)C2=CC3=C(N=C2)N=C(N3)C4=CC=C(C=C4)COC5=CC=CC=C5
2-[4-(phenoxymethyl)phenyl]-6-piperidin-3-yl-1H-imidazo[4,5-b]pyridine
3-{2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl}piperidine
{"intermediateNodes":["CHEMONTID:0002310"],"alternativeParents":["CHEMONTID:0000328","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0003899","CHEMONTID:0000128","CHEMONTID:0000089","CHEMONTID:0000195","CHEMONTID:0004144","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0004150"],"substituents":["2-phenylimidazole...
{"jp":1,"wo":1,"ep":1,"us":1}
null
InChI=1S/C21H19FN8O3/c1-4-13-9-18(24-11-14(13)10-23)29-8-7-19(25-29)33-12-15-17(32-3)6-5-16(22)20(15)30-21(31)28(2)26-27-30/h5-9,11H,4,12H2,1-3H3
APFOBFNZKMGMNN-UHFFFAOYSA-N
CCC1=C(C=NC(=C1)N1C=CC(OCC2=C(N3N=NN(C)C3=O)C(F)=CC=C2OC)=N1)C#N
C21H19FN8O3
null
null
4-ethyl-6-(3-{[3-fluoro-6-methoxy-2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-1H-pyrazol-1-yl)pyridine-3-carbonitrile
null
null
null
InChI=1S/C22H17Cl2N9O/c1-11-26-7-8-33(11)14-5-6-16(15(23)10-14)27-20(34)18-17(28-21(24)29-18)12-3-2-4-13(9-12)19-30-22(25)32-31-19/h2-10H,1H3,(H,27,34)(H,28,29)(H3,25,30,31,32)
APFRVLDOLYSZBZ-UHFFFAOYSA-N
CC1=NC=CN1C1=CC(Cl)=C(NC(=O)C2=C(NC(Cl)=N2)C2=CC(=CC=C2)C2=NN=C(N)N2)C=C1
C22H17Cl2N9O
null
null
5-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-2-chloro-N-[2-chloro-4-(2-methyl-1H-imidazol-1-yl)phenyl]-1H-imidazole-4-carboxamide
null
null
null
InChI=1S/C24H18ClF2N5O3S2/c1-30-37(34,35)19-5-3-2-4-14(19)12-7-9-18(17(27)11-12)31-23(33)21-20(32-24(25)36-21)13-6-8-16(26)15(10-13)22(28)29/h2-11,30H,1H3,(H3,28,29)(H,31,33)
APFSEUDNUGXLMM-UHFFFAOYSA-N
CN[S](=O)(=O)C1=C(C=CC=C1)C1=CC(F)=C(NC(=O)C2=C(N=C(Cl)S2)C2=CC(C(N)=N)=C(F)C=C2)C=C1
C24H18ClF2N5O3S2
null
null
4-(3-carbamimidoyl-4-fluorophenyl)-2-chloro-N-[3-fluoro-2'-(methylsulfamoyl)-[1,1'-biphenyl]-4-yl]-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C11H10F3N5OS/c1-15-18-9(21-2)7-4-3-6(5-16-7)8-17-10(20-19-8)11(12,13)14/h3-5,15H,1-2H3
APFXCLXTWUPAEY-UHFFFAOYSA-N
CNN=C(SC)C1=NC=C(C=C1)C1=NOC(=N1)C(F)(F)F
C11H10F3N5OS
null
null
2-[(2-methylhydrazin-1-ylidene)(methylsulfanyl)methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine
null
null
null
InChI=1S/C30H20O12/c31-12-6-17(35)26-20(38)10-23(41-24(26)7-12)13-2-4-15(33)29(40)25(13)28-19(37)8-18(36)27-21(39)9-22(42-30(27)28)11-1-3-14(32)16(34)5-11/h1-9,23,31-37,40H,10H2/t23-/m0/s1
APFZMERLSOKXFX-QHCPKHFHSA-N
C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=C(C(=C(C=C3)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC(=C(C=C6)O)O)O)O
C30H20O12
C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=C(C(=C(C=C3)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC(=C(C=C6)O)O)O)O
8-[6-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydroxyphenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
8-{6-[(2S)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-2,3-dihydroxyphenyl}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
{"alternativeParents":["CHEMONTID:0002915","CHEMONTID:0002989","CHEMONTID:0002992","CHEMONTID:0002993","CHEMONTID:0001615","CHEMONTID:0000325","CHEMONTID:0000144","CHEMONTID:0003671","CHEMONTID:0000135","CHEMONTID:0004646","CHEMONTID:0000128","CHEMONTID:0000481","CHEMONTID:0004647","CHEMONTID:0003889","CHEMONTID:000414...
null
null
InChI=1S/C29H32ClNOS2/c30-27-12-10-25(11-13-27)28(32)15-18-31(19-16-28)17-5-14-29(33-20-21-34-29)26-9-4-8-24(22-26)23-6-2-1-3-7-23/h1-4,6-13,22,32H,5,14-21H2
APGBYCPWKJVKLA-UHFFFAOYSA-N
OC1(CCN(CCCC2(SCCS2)C2=CC(=CC=C2)C2=CC=CC=C2)CC1)C1=CC=C(Cl)C=C1
C29H32ClNOS2
null
null
1-[3-(2-{[1,1'-biphenyl]-3-yl}-1,3-dithiolan-2-yl)propyl]-4-(4-chlorophenyl)piperidin-4-ol
null
null
null
InChI=1S/C20H16F3N5O2S.C14H15Cl2N3OS/c1-3-31(29,30)16-9-12(17-24-7-4-8-25-17)5-6-14(16)18-27-15-10-13(20(21,22)23)11-26-19(15)28(18)2;15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h4-11H,3H2,1-2H3;1-4,9,20H,5-8H2,(H,17,18,21)
APGCPSCUGPJYKF-UHFFFAOYSA-N
OC(CN1N=CNC1=S)(CC1=C(Cl)C=CC=C1)C1(Cl)CC1.CC[S](=O)(=O)C1=C(C=CC(=C1)C1=NC=CC=N1)C1=NC2=CC(=CN=C2N1C)C(F)(F)F
C34H31Cl2F3N8O3S2
null
null
1-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-4,5-dihydro-1H-1,2,4-triazole-5-thione; 2-[3-(ethanesulfonyl)-4-[3-methyl-6-(trifluoromethyl)-3H-imidazo[4,5-b]pyridin-2-yl]phenyl]pyrimidine
null
null
null
InChI=1S/C23H16N4O2/c24-14-16-10-12-17(13-11-16)15-27-20-9-5-4-8-19(20)21(23(27)29)25-26-22(28)18-6-2-1-3-7-18/h1-13H,15H2,(H,26,28)/b25-21-
APGCVOLOLWPUPF-DAFNUICNSA-N
O=C(N\N=C1/C(=O)N(CC2=CC=C(C=C2)C#N)C2=CC=CC=C12)C1=CC=CC=C1
C23H16N4O2
N#Cc1ccc(CN2C(=O)/C(=N\NC(=O)c3ccccc3)c3ccccc32)cc1
N-[(Z)-[1-[(4-cyanophenyl)methyl]-2-oxoindol-3-ylidene]amino]benzamide
N'-[(3Z)-1-[(4-cyanophenyl)methyl]-2-oxo-2,3-dihydro-1H-indol-3-ylidene]benzohydrazide
{"alternativeParents":["CHEMONTID:0000176","CHEMONTID:0000321","CHEMONTID:0001530","CHEMONTID:0001664","CHEMONTID:0000160","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000211","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C12H14ClFN2O.ClH/c13-9-12(17)16-7-5-15(6-8-16)11-3-1-10(14)2-4-11;/h1-4H,5-9H2;1H
APGDLQLIEORZPD-UHFFFAOYSA-N
C1CN(CCN1C2=CC=C(C=C2)F)C(=O)CCl.Cl
C12H15Cl2FN2O
C1CN(CCN1C2=CC=C(C=C2)F)C(=O)CCl.Cl
2-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride
2-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]ethan-1-one hydrochloride
{"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0000284","CHEMONTID:0003901","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0001664","CHEMONTID:0004527","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0003921","CHEMONTID:0001831","CHEMONTID:0001026","CHEMONTID:0003940","CHEMONTID:0001516","CHEMONTID:000151...
null
null
InChI=1S/C47H29NS2/c1-2-6-33-25-34(14-11-30(33)5-1)41-18-17-40(42-7-3-4-8-43(41)42)32-12-9-31(10-13-32)39-28-44(35-15-19-46-37(26-35)21-23-49-46)48-45(29-39)36-16-20-47-38(27-36)22-24-50-47/h1-29H
APGFEZFFQPMQCJ-UHFFFAOYSA-N
S1C=CC2=CC(=CC=C12)C1=CC(=CC(=N1)C1=CC=C2SC=CC2=C1)C1=CC=C(C=C1)C1=CC=C(C2=CC3=C(C=CC=C3)C=C2)C2=C1C=CC=C2
C47H29NS2
S1C=CC2=CC(=CC=C12)C1=CC(=CC(=N1)C1=CC=C2SC=CC2=C1)C1=CC=C(C=C1)C1=CC=C(C2=CC3=C(C=CC=C3)C=C2)C2=C1C=CC=C2
null
2,6-bis(1-benzothiophen-5-yl)-4-(4-{[1,2'-binaphthalen]-4-yl}phenyl)pyridine
null
null
null
InChI=1S/C23H27ClN2O6/c1-15(2)31-17-8-10-19(21(12-17)29-5)26(3)14-25-16-7-9-18(24)20(11-16)32-22(13-28-4)23(27)30-6/h7-15H,1-6H3/b22-13-,25-14?
APGPBIMNBLCMGJ-MRJOFMNGSA-N
CO\C=C(/OC1=C(Cl)C=CC(=C1)N=CN(C)C1=C(OC)C=C(OC(C)C)C=C1)C(=O)OC
C23H27ClN2O6
null
null
methyl (2Z)-2-{2-chloro-5-[({N-[2-methoxy-4-(propan-2-yloxy)phenyl]methylamino}methylidene)amino]phenoxy}-3-methoxyprop-2-enoate
null
null
null
InChI=1S/C22H21F3N2O/c1-13-9-10-14(2)19(11-13)26-21(28)17-12-15(3)27(16(17)4)20-8-6-5-7-18(20)22(23,24)25/h5-12H,1-4H3,(H,26,28)
APGSCVDXHDFUNQ-UHFFFAOYSA-N
CC1=CC(C(=O)NC2=C(C)C=CC(C)=C2)=C(C)N1C1=C(C=CC=C1)C(F)(F)F
C22H21F3N2O
CC1=CC(=C(C=C1)C)NC(=O)C2=C(N(C(=C2)C)C3=CC=CC=C3C(F)(F)F)C
N-(2,5-dimethylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
N-(2,5-dimethylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002334","CHEMONTID:0004551","CHEMONTID:0004211","CHEMONTID:0002556","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000...
{"no":1,"in":1,"jp":3,"wo":3,"cn":1,"ep":3,"ca":4,"us":5}
null
InChI=1S/C24H32N2S2/c1-15-23(3,4)19-13-17(9-11-21(19)25(15)7)27-28-18-10-12-22-20(14-18)24(5,6)16(2)26(22)8/h9-16H,1-8H3
APGWMUFHWNDXQJ-UHFFFAOYSA-N
CC1N(C)C2=CC=C(SSC3=CC=C4N(C)C(C)C(C)(C)C4=C3)C=C2C1(C)C
C24H32N2S2
null
null
1,2,3,3-tetramethyl-5-[(1,2,3,3-tetramethyl-2,3-dihydro-1H-indol-5-yl)disulfanyl]-2,3-dihydro-1H-indole
null
null
null
InChI=1S/C48H28N4S/c1-2-15-33(16-3-1)51-40-20-10-8-18-35(40)36-24-23-32(28-41(36)51)44-47-45(38-19-9-11-21-43(38)53-47)50-48(49-44)52-42-27-31-14-5-4-13-30(31)26-39(42)37-25-22-29-12-6-7-17-34(29)46(37)52/h1-28H
APGYJBIVEVSKFQ-UHFFFAOYSA-N
S1C2=CC=CC=C2C2=NC(=NC(=C12)C1=CC=C2C(=C1)N(C1=CC=CC=C21)C1=CC=CC=C1)N1C2=CC3=CC=CC=C3C=C2C2=CC=C3C=CC=CC3=C12
C48H28N4S
null
null
12-[6-(9-phenyl-9H-carbazol-2-yl)-8-thia-3,5-diazatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl]-12-azapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁴,¹⁹]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
null
null
null
InChI=1S/C13H7F3N6O3/c14-13(15,16)8-5-18-12(19-6-8)25-10-4-9(22(23)24)7-17-11(10)21-3-1-2-20-21/h1-7H
APGZFGSFHHXBAF-UHFFFAOYSA-N
FC(F)(F)C1=CN=C(OC2=C(N=CC(=C2)[N](=O)=O)N2C=CC=N2)N=C1
C13H7F3N6O3
FC(F)(F)C1=CN=C(OC2=C(N=CC(=C2)N(=O)=O)N2C=CC=N2)N=C1
null
2-{[5-nitro-2-(1H-pyrazol-1-yl)pyridin-3-yl]oxy}-5-(trifluoromethyl)pyrimidine
null
null
null
InChI=1S/C16H18/c1-11-7-5-8-12(2)15(11)16-13(3)9-6-10-14(16)4/h5-10H,1-4H3
APHCWWQRFOQDBK-UHFFFAOYSA-N
CC1=C(C(=CC=C1)C)C2=C(C=CC=C2C)C
C16H18
CC1=C(C(=CC=C1)C)C2=C(C=CC=C2C)C
2-(2,6-dimethylphenyl)-1,3-dimethylbenzene
2,2',6,6'-tetramethyl-1,1'-biphenyl
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004209","CHEMONTID:0004477","CHEMONTID:0004475"],"substituents":["Biphenyl","M-xylene","Xylene","Aromatic hydrocarbon","Unsaturated hydrocarbon","Hydrocarbon","Aromatic homomonocyclic compound"],"superclass":"CHEMONTID:0002448","subclass":"CHEMONTID:0000041","ki...
{"de":2,"tw":1,"jp":9,"wo":3,"ep":4,"gb":5,"ca":1,"us":9}
null
InChI=1S/C27H28Cl2F3N5O4S/c1-14(2)8-23(39)41-24-18(10-17(28)11-19(24)29)25(40)33-21-13-42-26(34-21)16-4-6-36(7-5-16)22(38)12-37-15(3)9-20(35-37)27(30,31)32/h9-11,13-14,16H,4-8,12H2,1-3H3,(H,33,40)
APHFCLNRSXOENH-UHFFFAOYSA-N
CC(C)CC(=O)OC1=C(C=C(Cl)C=C1Cl)C(=O)NC1=CSC(=N1)C1CCN(CC1)C(=O)CN1N=C(C=C1C)C(F)(F)F
C27H28Cl2F3N5O4S
CC(C)CC(=O)OC1=C(C=C(Cl)C=C1Cl)C(=O)NC1=CSC(=N1)C1CCN(CC1)C(=O)CN1N=C(C=C1C)C(F)(F)F
null
2,4-dichloro-6-{[2-(1-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}piperidin-4-yl)-1,3-thiazol-4-yl]carbamoyl}phenyl 3-methylbutanoate
null
null
null
InChI=1S/C32H30ClN3O4/c1-4-5-17-39-27-15-9-23(30(37)19-27)20-34-29-8-6-7-28(22(29)3)32(38)40-31-16-14-26(18-21(31)2)36-35-25-12-10-24(33)11-13-25/h6-16,18-20,37H,4-5,17H2,1-3H3
APHFLFWCKHOSLN-UHFFFAOYSA-N
CCCCOC1=CC(O)=C(C=NC2=CC=CC(C(=O)OC3=C(C)C=C(C=C3)N=NC3=CC=C(Cl)C=C3)=C2C)C=C1
C32H30ClN3O4
null
null
4-[2-(4-chlorophenyl)diazen-1-yl]-2-methylphenyl 3-{[(4-butoxy-2-hydroxyphenyl)methylidene]amino}-2-methylbenzoate
null
null
null
InChI=1S/C21H17F9N6O/c1-9-14(15(18(23)24)31-34(9)2)19(37)35(11-4-5-11)8-10-3-6-13(12(22)7-10)36-32-16(20(25,26)27)17(33-36)21(28,29)30/h3,6-7,11,18H,4-5,8H2,1-2H3
APHHNTYNIMBXGL-UHFFFAOYSA-N
CN1N=C(C(F)F)C(C(=O)N(CC2=CC(F)=C(C=C2)N2N=C(C(=N2)C(F)(F)F)C(F)(F)F)C2CC2)=C1C
C21H17F9N6O
null
null
N-({4-[4,5-bis(trifluoromethyl)-2H-1,2,3-triazol-2-yl]-3-fluorophenyl}methyl)-N-cyclopropyl-3-(difluoromethyl)-1,5-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C32H32N4O4.2C3H8O.Fe/c1-17-11-22-14-27-19(3)23(7-9-31(37)39-5)29(35-27)16-30-24(8-10-32(38)40-6)20(4)28(36-30)15-26-18(2)12-21(34-26)13-25(17)33-22;2*1-3(2)4;/h11-16H,7-10H2,1-6H3;2*3-4H,1-2H3;/q-2;;;+2
APHJJNBZXAUZTC-UHFFFAOYSA-N
COC(=O)CCC1=C(C)C2=CC3=[N]4C(C=C3C)=CC3=C(C)C=C5C=C6C(C)=C(CCC(=O)OC)C7=[N]6[Fe++]4([OH]C(C)C)([OH]C(C)C)([N-]35)[N-]2C1=C7 |c:6,14,17,19,35,t:9,11,22,24,27,54,(18.32,1.71,;16.99,2.48,;15.65,1.71,;15.65,.17,;14.32,2.48,;12.99,1.71,;11.66,2.48,;10.75,1.51,;11.07,.01,;9.43,2.06,;7.99,1.21,;6.54,2.06,;6.54,3.74,;4.86,3.74...
C38H48FeN4O6
COC(=O)CCC1=C(C)C2=CC3=[N]4C(C=C3C)=CC3=C(C)C=C5C=C6C(C)=C(CCC(=O)OC)C7=[N]6[Fe++]4([OH]C(C)C)([OH]C(C)C)([N-]35)[N-]2C1=C7
null
null
null
null
null
InChI=1S/C46H29NO2/c1-2-14-32(15-3-1)47(41-21-8-6-17-37(41)36-20-10-13-30-12-4-5-16-34(30)36)33-25-27-40-45(29-33)49-43-23-11-19-35(46(40)43)31-24-26-39-38-18-7-9-22-42(38)48-44(39)28-31/h1-29H
APHJXXJQPNWVLK-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC=C(C=C12)C1=C2C(OC3=CC(=CC=C23)N(C2=CC=CC=C2)C2=C(C=CC=C2)C2=CC=CC3=C2C=CC=C3)=CC=C1
C46H29NO2
O1C2=CC=CC=C2C2=CC=C(C=C12)C1=C2C(OC3=CC(=CC=C23)N(C2=CC=CC=C2)C2=C(C=CC=C2)C2=CC=CC3=C2C=CC=C3)=CC=C1
null
N-[2-(naphthalen-1-yl)phenyl]-13-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}-N-phenyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-amine
null
null
null
InChI=1S/C21H22N6O4/c1-29-18-11-17(12-19(30-2)21(18)31-3)26(20(28)13-23-25-22)14-15-5-7-16(8-6-15)27-10-4-9-24-27/h4-12H,13-14H2,1-3H3
APHLODJNDBKILT-UHFFFAOYSA-N
COC1=CC(=CC(OC)=C1OC)N(CC1=CC=C(C=C1)N1C=CC=N1)C(=O)CN=[N+]=[N-]
C21H22N6O4
COC1=CC(=CC(OC)=C1OC)N(CC1=CC=C(C=C1)N1C=CC=N1)C(=O)CN=[N+]=[N-]
null
2-azido-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-N-(3,4,5-trimethoxyphenyl)acetamide
null
null
null
InChI=1S/C18H13ClF4N2/c1-2-25-16(7-10-3-5-11(20)6-4-10)17(18(19)24-25)12-8-14(22)15(23)9-13(12)21/h3-6,8-9H,2,7H2,1H3
APHMBGAHPMOKNE-UHFFFAOYSA-N
CCN1N=C(Cl)C(=C1CC1=CC=C(F)C=C1)C1=C(F)C=C(F)C(F)=C1
C18H13ClF4N2
null
null
3-chloro-1-ethyl-5-[(4-fluorophenyl)methyl]-4-(2,4,5-trifluorophenyl)-1H-pyrazole
null
null
null
InChI=1S/C24H20B.C5H7O2.2C5H5.C3H4N2.Zr/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-4(6)3-5(2)7;3*1-2-4-5-3-1;/h1-20H;3H,1-2H3;2*1-5H;1-4H;/q4*-1;;+4
APHMJDRDWPHHJY-UHFFFAOYSA-N
[Zr+4]123456789([CH]%10=[CH]1[CH]2=[CH]3[CH-]4%10)([CH]1=[CH]5[CH]6=[CH]7[CH-]81)([O]=C(C)[CH-]C(C)=[O]9)[N]1=CC=CN1.C1=CC=[C-](C=C1)[B+3]([C-]1=CC=CC=C1)([C-]1=CC=CC=C1)[C-]1=CC=CC=C1 |c:1,5,11,15,26,31,34,36,38,44,46,51,53,58,60,t:21,29,42,49,56,(4.51,14.63,;5.68,15.95,;3.98,17.24,;4.57,17.66,;6.62,16.64,;7.31,15.58,...
C42H41BN2O2Zr
null
null
1-[tris(benzen-1-uid-1-yl)-λ¹-boranetriiumyl]benzen-1-uide; 4,6-dimethyl-2-(1H-2λ⁵-pyrazol-2-yl)-1λ³,3λ³-spiro[1λ³,3λ³-dioxa-2-zirconacyclohexane-2,1':4,1''-bis([1]zirconapentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane)]-1(6),2',2'',3,4',4''-hexaene-2,2,2,2-tetrakis(ylium)-5-ide-6',6''-diuide
null
null
null
InChI=1S/C21H14ClF9N4O2/c1-10(33-18(36)12-3-2-5-32-17(12)22)7-13-14(19(23,24)25)8-11(9-15(13)20(26,27)28)35-6-4-16(34-35)37-21(29,30)31/h2-6,8-10H,7H2,1H3,(H,33,36)
APHNBRNZZGRVIY-UHFFFAOYSA-N
CC(CC1=C(C=C(C=C1C(F)(F)F)N1C=CC(OC(F)(F)F)=N1)C(F)(F)F)NC(=O)C1=C(Cl)N=CC=C1
C21H14ClF9N4O2
null
null
2-chloro-N-(1-{4-[3-(trifluoromethoxy)-1H-pyrazol-1-yl]-2,6-bis(trifluoromethyl)phenyl}propan-2-yl)pyridine-3-carboxamide
null
null
null
InChI=1S/C14H34N4O6/c1-13(19,9-17-15)11-23-7-5-21-3-4-22-6-8-24-12-14(2,20)10-18-16/h17-20H,3-12,15-16H2,1-2H3
APHQDEJPDGDHKU-UHFFFAOYSA-N
CC(CNN)(COCCOCCOCCOCC(C)(CNN)O)O
C14H34N4O6
CC(CNN)(COCCOCCOCCOCC(C)(CNN)O)O
1-hydrazinyl-3-[2-[2-[2-(3-hydrazinyl-2-hydroxy-2-methylpropoxy)ethoxy]ethoxy]ethoxy]-2-methylpropan-2-ol
4,17-dimethyl-6,9,12,15-tetraoxa-1,2,19,20-tetraazaicosane-4,17-diol
{"alternativeParents":["CHEMONTID:0001167","CHEMONTID:0004511","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001670","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0000129","substituents":["Tertiary alcohol","Alkylhydrazine","Ether","Dialk...
null
null
InChI=1S/C22H26F2IN5OSi/c1-28-13-16(20(27-28)21(23)24)22(31)29(15-6-7-15)12-14-5-8-18(32(2,3)4)17(11-14)30-10-9-19(25)26-30/h5,8-11,13,15,21H,6-7,12H2,1-4H3
APHVTSPGZZEWAK-UHFFFAOYSA-N
CN1C=C(C(=O)N(CC2=CC(N3C=CC(I)=N3)=C(C=C2)[Si](C)(C)C)C2CC2)C(=N1)C(F)F
C22H26F2IN5OSi
null
null
N-cyclopropyl-3-(difluoromethyl)-N-{[3-(3-iodo-1H-pyrazol-1-yl)-4-(trimethylsilyl)phenyl]methyl}-1-methyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C30H42N8O13/c1-13(41)24(29(49)36-20(9-22(32)42)27(47)34-18(30(50)51)6-7-23(43)44)38-28(48)21(12-40)37-26(46)19(35-25(45)16(31)11-39)8-14-10-33-17-5-3-2-4-15(14)17/h2-5,10,13,16,18-21,24,33,39-41H,6-9,11-12,31H2,1H3,(H2,32,42)(H,34,47)(H,35,45)(H,36,49)(H,37,46)(H,38,48)(H,43,44)(H,50,51)/t13-,16+,18+,19+,20+,2...
APHYOVWAUMAVTK-QPWVBXSDSA-N
C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C30H42N8O13
null
null
(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-(1H-indol-3-yl)propanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-3-carbamoylpropanamido]pentanedioic acid
null
null
null
InChI=1S/C15H22N4O3S/c1-4-15(5-2)8-18(3)14(21)19(13-16-9-23-17-13)12(15)22-11(20)10-6-7-10/h9-10,12H,4-8H2,1-3H3
APIDTUKOJRMFEK-UHFFFAOYSA-N
CCC1(CC)CN(C)C(=O)N(C1OC(=O)C1CC1)C1=NSC=N1
C15H22N4O3S
null
null
5,5-diethyl-1-methyl-2-oxo-3-(1,2,4-thiadiazol-3-yl)-1,3-diazinan-4-yl cyclopropanecarboxylate
null
null
null
InChI=1S/C11H11BrF3N3O2S3/c1-18(2)9(21)11(12,7-6-22-8(5-16)17-7)23(19,20)4-3-10(13,14)15/h6H,3-4H2,1-2H3
APIGXZKFVZNGFA-UHFFFAOYSA-N
CN(C)C(=S)C(Br)(C1=CSC(=N1)C#N)[S](=O)(=O)CCC(F)(F)F
C11H11BrF3N3O2S3
null
null
2-bromo-2-(2-cyano-1,3-thiazol-4-yl)-N,N-dimethyl-2-(3,3,3-trifluoropropanesulfonyl)ethanethioamide
null
null
null
InChI=1S/C22H24F3N3O7/c1-4-21(2,3)27-18(33)15-16(31)14(17(32)26-9-13(29)30)19(34)28(20(15)35)10-11-7-5-6-8-12(11)22(23,24)25/h5-8,31,35H,4,9-10H2,1-3H3,(H,26,32)(H,27,33)(H,29,30)
APIHHTYGNBKHDJ-UHFFFAOYSA-N
CCC(C)(C)NC(=O)C1=C(O)N(CC2=C(C=CC=C2)C(F)(F)F)C(=O)C(C(=O)NCC(O)=O)=C1O
C22H24F3N3O7
null
null
2-({4,6-dihydroxy-5-[(2-methylbutan-2-yl)carbamoyl]-2-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}-1,2-dihydropyridin-3-yl}formamido)acetic acid
null
{"jp":1}
null
InChI=1S/C27H30FN7O2/c1-6-26(36)30-20-16-21(24(37-5)17-23(20)34(4)15-14-33(2)3)31-27-29-12-10-25(32-27)35-13-11-18-19(28)8-7-9-22(18)35/h6-13,16-17H,1,14-15H2,2-5H3,(H,30,36)(H,29,31,32)
APIHTXFHAIXCAZ-UHFFFAOYSA-N
CN(C)CCN(C)C1=CC(=C(C=C1NC(=O)C=C)NC2=NC=CC(=N2)N3C=CC4=C3C=CC=C4F)OC
C27H30FN7O2
CN(C)CCN(C)C1=CC(=C(C=C1NC(=O)C=C)NC2=NC=CC(=N2)N3C=CC4=C3C=CC=C4F)OC
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-5-{[4-(4-fluoro-1H-indol-1-yl)pyrimidin-2-yl]amino}-4-methoxyphenyl)prop-2-enamide
null
null
null
InChI=1S/C26H31N2O5S.HI/c1-5-18-34-25(30)24(28(3,4)21-14-10-7-11-15-21)33-26(31)27(20-12-8-6-9-13-20)23(29)22-16-17-32-19(22)2;/h6-15,24H,5,16-18H2,1-4H3;1H/q+1;/p-1
APIOACSLEZEPQK-UHFFFAOYSA-M
[I-].CCCSC(=O)C(OC(=O)N(C(=O)C1=C(C)OCC1)C1=CC=CC=C1)[N+](C)(C)C1=CC=CC=C1
C26H31IN2O5S
null
null
N,N-dimethyl-N-(1-{[(2-methyl-4,5-dihydrofuran-3-carbonyl)(phenyl)carbamoyl]oxy}-2-oxo-2-(propylsulfanyl)ethyl)anilinium iodide
null
null
null
InChI=1S/C18H11F10N3O2S2/c1-2-35(32)11-4-9(33-7-15(19,20)17(24,25)18(26,27)28)6-29-12(11)14-31-10-3-8(16(21,22)23)5-30-13(10)34-14/h3-6H,2,7H2,1H3
APIPHKXSWSCAJD-UHFFFAOYSA-N
CC[S](=O)C1=C(N=CC(OCC(F)(F)C(F)(F)C(F)(F)F)=C1)C1=NC2=CC(=CN=C2S1)C(F)(F)F
C18H11F10N3O2S2
null
null
3-(ethanesulfinyl)-5-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-[6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]pyridine
null
null
null
InChI=1S/C17H11F3N2O3/c1-24-16(23)11-5-6-12(9-21)13(7-11)10-22-14-3-2-4-15(8-14)25-17(18,19)20/h2-8,10H,1H3
APITUJQSKWVPRC-UHFFFAOYSA-N
COC(=O)C1=CC(C=NC2=CC(OC(F)(F)F)=CC=C2)=C(C=C1)C#N
C17H11F3N2O3
COC(=O)C1=CC(C=NC2=CC(OC(F)(F)F)=CC=C2)=C(C=C1)C#N
null
methyl 4-cyano-3-({[3-(trifluoromethoxy)phenyl]imino}methyl)benzoate
null
null
null
InChI=1S/C14H9F2IN4OS/c1-7-3-19-14(20-4-7)22-10-2-8(17)5-18-11(10)9-6-21-23-12(9)13(15)16/h2-6,13H,1H3
APJBALQBQZFNCP-UHFFFAOYSA-N
CC1=CN=C(OC2=C(N=CC(I)=C2)C2=C(SN=C2)C(F)F)N=C1
C14H9F2IN4OS
null
null
2-({2-[5-(difluoromethyl)-1,2-thiazol-4-yl]-5-iodopyridin-3-yl}oxy)-5-methylpyrimidine
null
null
null
InChI=1S/C38H52N2O4.Ni/c1-35(2,3)25-15-23(33(41)27(17-25)37(7,8)9)21-39-29-19-31(43-13)32(44-14)20-30(29)40-22-24-16-26(36(4,5)6)18-28(34(24)42)38(10,11)12;/h15-22,41-42H,1-14H3;/q;+2/p-2
APJBJHVXLLTYLP-UHFFFAOYSA-L
COC1=C(OC)C=C2C(=C1)[N]1=CC3=CC(=CC(=C3[O-][Ni++]11[O-]C3=C(C=C(C=C3C=[N]21)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C |c:2,6,8,15,17,26,28,t:11,13,24,31,(14.99,8.25,;14.37,9.65,;12.83,9.82,;12.21,11.22,;13.11,12.47,;12.49,13.88,;10.68,11.38,;9.77,10.14,;10.4,8.73,;11.93,8.57,;9.25,7.7,;9.25,6.16,;7.92,5.39,;7.92,3.85,;6.59,3...
C38H50N2NiO4
null
null
null
null
null
null
InChI=1S/C25H23IN6O2/c1-15(24-28-7-3-8-29-24)32(14-19-11-16-4-2-9-34-22(16)13-30-19)25(33)17-5-6-21-18(10-17)12-20(26)23(27)31-21/h3,5-8,10-13,15H,2,4,9,14H2,1H3,(H2,27,31)
APJDETLTHJNQLB-UHFFFAOYSA-N
CC(C1=NC=CC=N1)N(CC2=NC=C3C(=C2)CCCO3)C(=O)C4=CC5=CC(=C(N=C5C=C4)N)I
C25H23IN6O2
CC(C1=NC=CC=N1)N(CC2=NC=C3C(=C2)CCCO3)C(=O)C4=CC5=CC(=C(N=C5C=C4)N)I
2-amino-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethyl)-3-iodo-N-(1-pyrimidin-2-ylethyl)quinoline-6-carboxamide
2-amino-3-iodo-N-({2H,3H,4H-pyrano[2,3-c]pyridin-6-yl}methyl)-N-[1-(pyrimidin-2-yl)ethyl]quinoline-6-carboxamide
null
null
null
InChI=1S/C28H30N6O2/c1-20-7-8-21(27(35)31-23-9-11-24(12-10-23)36-17-5-16-34(2)3)18-26(20)33-28-30-15-13-25(32-28)22-6-4-14-29-19-22/h4,6-15,18-19H,5,16-17H2,1-3H3,(H,31,35)(H,30,32,33)
APJFCTQPCQCXCD-UHFFFAOYSA-N
CN(C)CCCOC1=CC=C(NC(=O)C2=CC=C(C)C(NC3=NC=CC(=N3)C3=CN=CC=C3)=C2)C=C1
C28H30N6O2
CC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)OCCCN(C)C)NC3=NC=CC(=N3)C4=CN=CC=C4
N-[4-[3-(dimethylamino)propoxy]phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
N-{4-[3-(dimethylamino)propoxy]phenyl}-4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzamide
{"alternativeParents":["CHEMONTID:0000342","CHEMONTID:0000281","CHEMONTID:0004222","CHEMONTID:0000178","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000284","CHEMONTID:0000321","CHEMONTID:0000128","CHEMONTID:0001262","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:000034...
null
null
InChI=1S/C21H22FN3O4/c1-12-7-19(14-3-6-20-15(8-14)9-17(27)11-28-20)23-25(12)16-4-5-18(22)21(10-16)29-24-13(2)26/h3-6,8,10,12,17,27H,7,9,11H2,1-2H3,(H,24,26)
APJFFYZHROGJQC-UHFFFAOYSA-N
CC1CC(=NN1C1=CC(ONC(C)=O)=C(F)C=C1)C1=CC=C2OCC(O)CC2=C1
C21H22FN3O4
null
null
N-{2-fluoro-5-[3-(3-hydroxy-3,4-dihydro-2H-1-benzopyran-6-yl)-5-methyl-4,5-dihydro-1H-pyrazol-1-yl]phenoxy}acetamide
null
null
null
InChI=1S/C27H27Cl2N7O/c1-15-24(29)23(21(28)12-31-15)16(2)37-19-6-7-22-20(9-19)25(34-33-22)18-8-17(10-30)26(32-11-18)36-13-27(3,14-36)35(4)5/h6-9,11-12,16H,13-14H2,1-5H3,(H,33,34)/t16-/m1/s1
APJJWLPCZLPQCM-MRXNPFEDSA-N
CC1=NC=C(C(=C1Cl)[C@@H](C)OC2=CC3=C(C=C2)NN=C3C4=CC(=C(N=C4)N5CC(C5)(C)N(C)C)C#N)Cl
C27H27Cl2N7O
CC1=NC=C(C(=C1Cl)C(C)OC2=CC3=C(C=C2)NN=C3C4=CC(=C(N=C4)N5CC(C5)(C)N(C)C)C#N)Cl
5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-[3-(dimethylamino)-3-methylazetidin-1-yl]pyridine-3-carbonitrile
5-{5-[(1R)-1-(3,5-dichloro-2-methylpyridin-4-yl)ethoxy]-1H-indazol-3-yl}-2-[3-(dimethylamino)-3-methylazetidin-1-yl]pyridine-3-carbonitrile
null
null
null
InChI=1S/C34H15BN6/c36-16-20-11-13-24-27-14-12-21(17-37)31-34(27)40(30(24)15-20)29-10-2-1-9-28(29)35(31)41-32-22(18-38)5-3-7-25(32)26-8-4-6-23(19-39)33(26)41/h1-15H
APJKFNVIXXABPT-UHFFFAOYSA-N
B1(C2=CC=CC=C2N3C4=C(C=CC(=C4)C#N)C5=C3C1=C(C=C5)C#N)N6C7=C(C=CC=C7C8=CC=CC(=C86)C#N)C#N
C34H15BN6
B1(C2=CC=CC=C2N3C4=C(C=CC(=C4)C#N)C5=C3C1=C(C=C5)C#N)N6C7=C(C=CC=C7C8=CC=CC(=C86)C#N)C#N
13-(1,8-dicyanocarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-4,11-dicarbonitrile
13-(1,8-dicyano-9H-carbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.0²,⁷.0⁸,²⁰.0¹⁴,¹⁹]icosa-2,4,6,8,10,12(20),14,16,18-nonaene-4,11-dicarbonitrile
null
null
null
InChI=1S/C27H27F3O4S/c28-27(29,30)35(33,34)20-9-6-17(7-10-20)19-8-11-21(18-4-5-18)22(14-19)25-23(31)15-26(16-24(25)32)12-2-1-3-13-26/h6-11,14,18,31H,1-5,12-13,15-16H2
APJNTSDFKFKJSP-UHFFFAOYSA-N
OC1=C(C(=O)CC2(CCCCC2)C1)C1=C(C=CC(=C1)C1=CC=C(C=C1)[S](=O)(=O)C(F)(F)F)C1CC1
C27H27F3O4S
null
null
3-{4-cyclopropyl-4'-trifluoromethanesulfonyl-[1,1'-biphenyl]-3-yl}-4-hydroxyspiro[5.5]undec-3-en-2-one
null
null
null
InChI=1S/C24H24ClN5O5/c1-5-15-9-8-10-19(30-24(31)29(4)27-28-30)17(15)14-34-20-12-11-16(13-18(20)25)21-26-22(32-6-2)23(35-21)33-7-3/h5,8-13H,1,6-7,14H2,2-4H3
APJNXRFJKFGFLK-UHFFFAOYSA-N
CCOC1=C(OCC)N=C(O1)C1=CC(Cl)=C(OCC2=C(C=CC=C2C=C)N2N=NN(C)C2=O)C=C1
C24H24ClN5O5
null
null
1-(2-{[2-chloro-4-(4,5-diethoxy-1,3-oxazol-2-yl)phenoxy]methyl}-3-ethenylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H18Cl2F3N3O7S2/c1-11(35)18-19(12(2)36)33-34(20-16(27)9-14(10-17(20)28)26(29,30)31)21(18)32-25(39)41-23(40-22(38)13(3)37)24(42)43-15-7-5-4-6-8-15/h4-10,23H,1-3H3,(H,32,39)
APJOUONUPLFXOX-UHFFFAOYSA-N
CC(=O)C(=O)OC(OC(=O)NC1=C(C(C)=O)C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C(C)=O)C(=S)SC1=CC=CC=C1
C26H18Cl2F3N3O7S2
null
null
1-[({3,4-diacetyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}carbamoyl)oxy]-2-(phenylsulfanyl)-2-sulfanylideneethyl 2-oxopropanoate
null
null
null
InChI=1S/3C26H6Cl8N2O7S.Al/c3*27-14-10-11(15(28)19(32)18(14)31)24(38)9(23(10)37)7-2-1-5-3-6(44(41,42)43)4-8(22(5)35-7)36-25(39)12-13(26(36)40)17(30)21(34)20(33)16(12)29;/h3*1-4,9H,(H,41,42,43);
APJQJNDYQAUXSV-UHFFFAOYSA-N
O[S](=O)(=O)C1=CC2=C(N=C(C=C2)C2C(=O)C3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3C2=O)C(=C1)N1C(=O)C2=C(Cl)C(Cl)=C(Cl)C(Cl)=C2C1=O.O[S](=O)(=O)C1=CC2=C(N=C(C=C2)C2C(=O)C3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3C2=O)C(=C1)N1C(=O)C2=C(Cl)C(Cl)=C(Cl)C(Cl)=C2C1=O.O[S](=O)(=O)C1=CC2=C(N=C(C=C2)C2C(=O)C3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3C2=O)C(=C1)N1C(=O)C2=C(Cl)C(...
C78H18AlCl24N6O21S3
null
null
tris(2-(4,5,6,7-tetrachloro-1,3-dioxo-2,3-dihydro-1H-inden-2-yl)-8-(4,5,6,7-tetrachloro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)quinoline-6-sulfonic acid) aluminium
null
null
null
InChI=1S/C17H12F3N3O3/c18-17(19,20)11-3-1-2-10(6-11)7-12-4-5-15(26-12)13(24)8-14(25)16-21-9-22-23-16/h1-6,8-9,25H,7H2,(H,21,22,23)
APJSBVWRELGQSB-UHFFFAOYSA-N
C1=CC(=CC(=C1)C(F)(F)F)CC2=CC=C(O2)C(=O)C=C(C3=NC=NN3)O
C17H12F3N3O3
C1=CC(=CC(=C1)C(F)(F)F)CC2=CC=C(O2)C(=O)C=C(C3=NC=NN3)O
3-hydroxy-3-(1H-1,2,4-triazol-5-yl)-1-[5-[[3-(trifluoromethyl)phenyl]methyl]furan-2-yl]prop-2-en-1-one
3-hydroxy-3-(4H-1,2,4-triazol-3-yl)-1-(5-{[3-(trifluoromethyl)phenyl]methyl}furan-2-yl)prop-2-en-1-one
null
{"ep":2,"us":4}
null
InChI=1S/C22H19F10N5O3/c1-9(33-19(38)11-8-36(2)35-16(11)18(23)24)17(39-3)15-12(21(27,28)29)6-10(7-13(15)22(30,31)32)37-5-4-14(34-37)40-20(25)26/h4-9,17-18,20H,1-3H3,(H,33,38)
APJSDCKTDAIIOI-UHFFFAOYSA-N
COC(C(C)NC(=O)C1=CN(C)N=C1C(F)F)C1=C(C=C(C=C1C(F)(F)F)N1C=CC(OC(F)F)=N1)C(F)(F)F
C22H19F10N5O3
COC(C(C)NC(=O)C1=CN(C)N=C1C(F)F)C1=C(C=C(C=C1C(F)(F)F)N1C=CC(OC(F)F)=N1)C(F)(F)F
null
N-(1-{4-[3-(difluoromethoxy)-1H-pyrazol-1-yl]-2,6-bis(trifluoromethyl)phenyl}-1-methoxypropan-2-yl)-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C52H39NOS/c1-4-13-46-40(8-1)44-12-7-11-39(51(44)52(46)34-25-31-24-32(27-34)28-35(52)26-31)33-16-18-36(19-17-33)53(37-21-23-50-45(29-37)43-10-3-6-15-49(43)55-50)38-20-22-42-41-9-2-5-14-47(41)54-48(42)30-38/h1-23,29-32,34-35H,24-28H2
APJSFUIKMHXYJI-UHFFFAOYSA-N
C1C2CC3CC1CC(C2)C34C5=CC=CC=C5C6=CC=CC(=C46)C7=CC=C(C=C7)N(C8=CC9=C(C=C8)SC1=CC=CC=C19)C1=CC2=C(C=C1)C1=CC=CC=C1O2
C52H39NOS
C1C2CC3CC1CC(C2)C34C5=CC=CC=C5C6=CC=CC(=C46)C7=CC=C(C=C7)N(C8=CC9=C(C=C8)SC1=CC=CC=C19)C1=CC2=C(C=C1)C1=CC=CC=C1O2
N-dibenzothiophen-2-yl-N-(4-spiro[adamantane-2,9'-fluorene]-1'-ylphenyl)dibenzofuran-3-amine
N-(4-{spiro[adamantane-2,9'-fluoren]-1'-yl}phenyl)-N-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-amine
null
null
null
InChI=1S/C26H26Cl2FNO5/c1-14(2)34-25(32)24(26(33)35-15(3)4)23(31)12-19(16-5-8-18(27)9-6-16)20(13-30)17-7-10-22(29)21(28)11-17/h5-11,14-15,19-20,24H,12H2,1-4H3/t19-,20+/m0/s1
APJYUGNNQYQWBL-MYKRFBFLSA-N
CC(C)OC(=O)C(C(=O)C[C@H]([C@H](C#N)C1=CC(Cl)=C(F)C=C1)C1=CC=C(Cl)C=C1)C(=O)OC(C)C
C26H26Cl2FNO5
null
null
1,3-bis(propan-2-yl) 2-[(3R,4S)-4-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)-4-cyanobutanoyl]propanedioate
null
null
null
InChI=1S/C20H15ClN6O2S/c1-4-13-6-5-7-16(27-20(28)26(3)24-25-27)14(13)10-29-17-9-8-15(22-19(17)21)18-12(2)11-30-23-18/h1,5-9,11H,10H2,2-3H3
APKFXRRPPKDDTP-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Cl)N=C(C=C2)C2=NSC=C2C)C(=CC=C1)C#C
C20H15ClN6O2S
null
null
1-[2-({[2-chloro-6-(4-methyl-1,2-thiazol-3-yl)pyridin-3-yl]oxy}methyl)-3-ethynylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C32H31Cl4N3O4/c1-3-42-13-14-43-30-27-19-39(32(41)37(2)17-20-7-5-4-6-8-20)26(21-9-11-22(33)12-10-21)18-38(27)31(40)29(30)28-24(35)15-23(34)16-25(28)36/h4-12,15-16,26-27H,3,13-14,17-19H2,1-2H3
APKIGDWKTNTRSA-UHFFFAOYSA-N
CCOCCOC1=C(C(=O)N2CC(N(CC12)C(=O)N(C)CC1=CC=CC=C1)C1=CC=C(Cl)C=C1)C1=C(Cl)C=C(Cl)C=C1Cl
C32H31Cl4N3O4
null
null
N-benzyl-3-(4-chlorophenyl)-8-(2-ethoxyethoxy)-N-methyl-6-oxo-7-(2,4,6-trichlorophenyl)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazine-2-carboxamide
null
null
null
InChI=1S/C13H6N6O12S/c1-5-7(15(22)23)4-10(18(28)29)13(11(5)19(30)31)32-12-8(16(24)25)2-6(14(20)21)3-9(12)17(26)27/h2-4H,1H3
APKINUZSEJAOQL-UHFFFAOYSA-N
CC1=C(C(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
C13H6N6O12S
CC1=C(C(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
2-methyl-1,3,5-trinitro-4-(2,4,6-trinitrophenyl)sulfanylbenzene
2-methyl-1,3,5-trinitro-4-[(2,4,6-trinitrophenyl)sulfanyl]benzene
{"alternativeParents":["CHEMONTID:0004108","CHEMONTID:0000036","CHEMONTID:0002359","CHEMONTID:0004612","CHEMONTID:0003260","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0000278","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003609"],"directParent":"CHEMONTID:0003864","intermediateNodes":[...
null
null
InChI=1S/C24H18N4O2/c1-30-18-13-11-17(12-14-18)28-23(16-7-3-2-4-8-16)27-21(24(28)29)15-22-25-19-9-5-6-10-20(19)26-22/h2-15H,1H3,(H,25,26)
APKPNLREQSDFBF-UHFFFAOYSA-N
COC1=CC=C(C=C1)N1C(=O)C(=CC2=NC3=CC=CC=C3N2)N=C1C1=CC=CC=C1
C24H18N4O2
null
null
4-[(1H-1,3-benzodiazol-2-yl)methylidene]-1-(4-methoxyphenyl)-2-phenyl-4,5-dihydro-1H-imidazol-5-one
null
null
null
InChI=1S/C24H23ClFNO3/c1-3-14-30-18-11-8-16(9-12-18)19-6-4-5-7-22(19)27-24(28)23(29-2)17-10-13-21(26)20(25)15-17/h4-13,15,23H,3,14H2,1-2H3,(H,27,28)
APKQOAUVVHXEAK-UHFFFAOYSA-N
CCCOC1=CC=C(C=C1)C1=C(NC(=O)C(OC)C2=CC(Cl)=C(F)C=C2)C=CC=C1
C24H23ClFNO3
null
null
2-(3-chloro-4-fluorophenyl)-2-methoxy-N-{4'-propoxy-[1,1'-biphenyl]-2-yl}acetamide
null
null
null
InChI=1S/C22H24BrClN6O3/c1-29(20(33)13-26-7-8-31)16-6-5-15(18(24)11-16)10-19(32)21-27-22(23)28-30(21)17-4-2-3-14(9-17)12-25/h2-6,9,11,26,31H,7-8,10,12-13,25H2,1H3
APKQVNHMGQSNCD-UHFFFAOYSA-N
CN(C(=O)CNCCO)C1=CC(Cl)=C(CC(=O)C2=NC(Br)=NN2C2=CC(CN)=CC=C2)C=C1
C22H24BrClN6O3
null
null
N-[4-(2-{1-[3-(aminomethyl)phenyl]-3-bromo-1H-1,2,4-triazol-5-yl}-2-oxoethyl)-3-chlorophenyl]-2-[(2-hydroxyethyl)amino]-N-methylacetamide
null
null
null
InChI=1S/C24H19Cl2N5O3S/c1-30-24(32)31(29-28-30)19-5-3-4-14(10-27)16(19)11-34-20-9-17(25)15(8-18(20)26)22-21(33-2)12-35-23(22)13-6-7-13/h3-5,8-9,12-13H,6-7,11H2,1-2H3
APKTZXLORILJBP-UHFFFAOYSA-N
COC1=CSC(C2CC2)=C1C1=C(Cl)C=C(OCC2=C(C=CC=C2C#N)N2N=NN(C)C2=O)C(Cl)=C1
C24H19Cl2N5O3S
null
null
2-{[2,5-dichloro-4-(2-cyclopropyl-4-methoxythiophen-3-yl)phenoxy]methyl}-3-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)benzonitrile
null
null
null