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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/C21H18ClN11O2/c1-35-9-17-25-4-5-32(17)11-2-3-16(14(22)7-11)28-21(34)20-29-30-31-33(20)12-6-13-18(15(23)8-12)26-10-27-19(13)24/h2-8,10H,9,23H2,1H3,(H,28,34)(H2,24,26,27)
AFYMQMZMDZDUCV-UHFFFAOYSA-N
COCC1=NC=CN1C1=CC(Cl)=C(NC(=O)C2=NN=NN2C2=CC3=C(N=CN=C3N)C(N)=C2)C=C1
C21H18ClN11O2
null
null
N-{2-chloro-4-[2-(methoxymethyl)-1H-imidazol-1-yl]phenyl}-1-(4,8-diaminoquinazolin-6-yl)-1H-1,2,3,4-tetrazole-5-carboxamide
null
null
null
InChI=1S/C19H15F6N3O2/c1-2-29-15-11-26-10-14(28-8-4-7-27-28)16(15)17(18(20,21)22)12-5-3-6-13(9-12)30-19(23,24)25/h3-11,17H,2H2,1H3
AFYPIUNPQGGUDG-UHFFFAOYSA-N
CCOC1=C(C(C2=CC(OC(F)(F)F)=CC=C2)C(F)(F)F)C(=CN=C1)N1C=CC=N1
C19H15F6N3O2
null
null
3-ethoxy-5-(1H-pyrazol-1-yl)-4-{2,2,2-trifluoro-1-[3-(trifluoromethoxy)phenyl]ethyl}pyridine
null
null
null
InChI=1S/C16H14BrFN2O5S2/c1-4-24-15-13(25-27(3,22)23)12(16(21)20(2)19-15)11-10-8(18)6-5-7-9(10)26-14(11)17/h5-7H,4H2,1-3H3
AFYSTPRPJFAAFD-UHFFFAOYSA-N
CCOC1=NN(C)C(=O)C(C2=C(Br)SC3=CC=CC(F)=C23)=C1O[S](C)(=O)=O
C16H14BrFN2O5S2
null
null
5-(2-bromo-4-fluoro-1-benzothiophen-3-yl)-3-ethoxy-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl methanesulfonate
null
null
null
InChI=1S/C24H32N2O5/c1-21-7-6-18-15(10-25-26-18)16(21)4-3-14-17-5-8-23(22(17,2)9-19(27)20(14)21)24(31-13-29-23)11-28-12-30-24/h4,10,14,17,19-20,27H,3,5-9,11-13H2,1-2H3,(H,25,26)/t14-,17-,19-,20+,21-,22-,23+,24?/m0/s1
AFYSZXDRQYWODQ-VNYHORAOSA-N
[H][C@@]12CC[C@@]3(OCOC33COCO3)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CC=C2C3=C(CC[C@]12C)NN=C3
C24H32N2O5
[H]C12CCC3(OCOC33COCO3)C1(C)CC(O)C1([H])C2([H])CC=C2C3=C(CCC12C)NN=C3
null
(1''R,2''S,3'R,3''S,5''S,9''S,10''S)-1'',5''-dimethyldispiro[bis([1,4]dioxolane)-2,2':3',6''-[16,17]diazapentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icosane]-12'',14''(18''),15''-trien-3''-ol
null
null
null
InChI=1S/C19H27N7O6S/c1-19(2,3)33(31,22-12-20)10-8-6-7-9-25-17(29)14(23-26(32-5)18(25)30)15(27)13-11-21-24(4)16(13)28/h11,28H,6-10H2,1-5H3
AFYTVRZAKYFIGE-UHFFFAOYSA-N
CON1N=C(C(=O)C2=C(O)N(C)N=C2)C(=O)N(CCCCC[S](=O)(=NC#N)C(C)(C)C)C1=O
C19H27N7O6S
null
null
4-{5-[tert-butyl(cyanoimino)oxo-λ⁶-sulfanyl]pentyl}-6-(5-hydroxy-1-methyl-1H-pyrazole-4-carbonyl)-2-methoxy-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
null
null
null
InChI=1S/2C7H8.2BrH.6Br.2Ga.2Pd/c2*1-7-5-3-2-4-6-7;;;;;;;;;;;;/h2*2-6H,1H3;2*1H;;;;;;;;;;/q;;;;6*-1;2*+3;2*+1/p-2
AFYWFEJEQYAPFS-UHFFFAOYSA-L
CC1=[CH]2[CH]3=[CH]4[CH](=C1)[Pd+]414([Br-][Ga+3]([Br-])([Br-])[Br-])[CH]5=C(C)C=[CH]6[CH](=[CH]15)[Pd+]2346[Br-][Ga+3]([Br-])([Br-])[Br-]
C14H16Br8Ga2Pd2
null
null
null
null
null
null
InChI=1S/C21H21FN2O2/c1-14-11-24-12-19(21(14)22)18(10-23)17(16-5-3-2-4-6-16)9-20(25)26-13-15-7-8-15/h2-6,11-12,15,17-18H,7-9,13H2,1H3/t17-,18-/m0/s1
AFYWXCVOUJSZGR-ROUUACIJSA-N
CC1=C(F)C(=CN=C1)[C@@H](C#N)[C@@H](CC(=O)OCC1CC1)C1=CC=CC=C1
C21H21FN2O2
null
null
cyclopropylmethyl (3R,4S)-4-cyano-4-(4-fluoro-5-methylpyridin-3-yl)-3-phenylbutanoate
null
null
null
InChI=1S/C26H22ClN5O5/c27-19-5-1-18(2-6-19)14-31-24(30-25(35)32(26(31)36)15-21(34)16-33)29-20-7-11-23(12-8-20)37-22-9-3-17(13-28)4-10-22/h1-12,21,33-34H,14-16H2,(H,29,30,35)/t21-/m0/s1
AFYXEUTWQCCZNF-NRFANRHFSA-N
OC[C@@H](O)CN1C(=O)N=C(NC2=CC=C(OC3=CC=C(C=C3)C#N)C=C2)N(CC2=CC=C(Cl)C=C2)C1=O
C26H22ClN5O5
OCC(O)CN1C(=O)N=C(NC2=CC=C(OC3=CC=C(C=C3)C#N)C=C2)N(CC2=CC=C(Cl)C=C2)C1=O
null
4-[4-({1-[(4-chlorophenyl)methyl]-5-[(2S)-2,3-dihydroxypropyl]-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl}amino)phenoxy]benzonitrile
null
null
null
InChI=1S/C27H36FNOS2/c1-6-10-24(15-7-11-20(2)3)32-26(29-23-14-9-13-22(28)19-23)17-18-31-27-21(4)12-8-16-25(27)30-5/h8-9,12-14,16-20,24H,6-7,10-11,15H2,1-5H3/b18-17+,29-26?
AFYZHMVLVGOHMM-QRJXPUAXSA-N
CCCC(CCCC(C)C)SC(\C=C\SC1=C(OC)C=CC=C1C)=NC1=CC(F)=CC=C1
C27H36FNOS2
null
null
(2E)-N-(3-fluorophenyl)-3-[(2-methoxy-6-methylphenyl)sulfanyl]-1-[(8-methylnonan-4-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C20H19F3N2O4.C18H17ClN4O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2;1-25-18(24)23(26-2)16-6-4-3-5-13(16)11-27-17-20-12-22(21-17)15-9-7-14(19)8-10-15/h4-11H,12H2,1-3H3;3-10,12H,11H2,1-2H3
AFZDHTHEWYQXFE-UHFFFAOYSA-N
CON(C(=O)OC)C1=C(COC2=NN(C=N2)C2=CC=C(Cl)C=C2)C=CC=C1.CON=C(C(=O)OC)C1=C(CON=C(C)C2=CC(=CC=C2)C(F)(F)F)C=CC=C1
C38H36ClF3N6O8
null
null
methyl 2-(methoxyimino)-2-(2-{[({1-[3-(trifluoromethyl)phenyl]ethylidene}amino)oxy]methyl}phenyl)acetate; methyl N-[2-({[1-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]oxy}methyl)phenyl]-N-methoxycarbamate
null
null
null
InChI=1S/C18H15N3O2/c1-12(2)21-15-5-3-4-10-20(15)17(22)16(18(21)23)14-8-6-13(11-19)7-9-14/h3-10,12H,1-2H3
AFZDTHVTERPAIM-UHFFFAOYSA-N
CC(C)[N+]1=C2C=CC=CN2C(=O)[C-](C2=CC=C(C=C2)C#N)C1=O
C18H15N3O2
null
null
3-(4-cyanophenyl)-2,4-dioxo-1-(propan-2-yl)-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide
null
null
null
InChI=1S/C21H14Br2F4IN5O/c1-9(2)31-18-11-6-10(28)7-14(23)15(11)32-19(34-18)12-8-30-33(21(26,27)20(24)25)17(12)16-13(22)4-3-5-29-16/h3-9,20H,1-2H3/b31-18-
AFZDVZJTUVPXKD-MNBJERMJSA-N
CC(C)\N=C1/OC(=NC2=C(Br)C=C(I)C=C12)C1=C(N(N=C1)C(F)(F)C(F)F)C1=C(Br)C=CC=N1
C21H14Br2F4IN5O
CC(C)N=C1OC(=NC2=C(Br)C=C(I)C=C12)C1=C(N(N=C1)C(F)(F)C(F)F)C1=C(Br)C=CC=N1
null
N-[(4Z)-8-bromo-2-[5-(3-bromopyridin-2-yl)-1-(1,1,2,2-tetrafluoroethyl)-1H-pyrazol-4-yl]-6-iodo-4H-3,1-benzoxazin-4-ylidene]propan-2-amine
null
null
null
InChI=1S/C14H11F3N4O3S/c15-14(16,17)11-19-10(20-24-11)8-3-1-4-9(7-8)23-13(25)21-6-2-5-18-12(21)22/h1,3-4,7H,2,5-6H2,(H,18,22)
AFZFIPVYDDKOFF-UHFFFAOYSA-N
FC(F)(F)C1=NC(=NO1)C1=CC(OC(=S)N2CCCNC2=O)=CC=C1
C14H11F3N4O3S
null
null
3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl 2-oxo-1,3-diazinane-1-carbothioate
null
null
null
InChI=1S/C44H20Br4N8O8.Cu/c45-29-17-21(53(57)58)1-5-25(29)41-33-9-11-35(49-33)42(26-6-2-22(54(59)60)18-30(26)46)37-13-15-39(51-37)44(28-8-4-24(56(63)64)20-32(28)48)40-16-14-38(52-40)43(36-12-10-34(41)50-36)27-7-3-23(55(61)62)19-31(27)47;/h1-20H;/q-2;+2
AFZHVPZAJAKMPT-UHFFFAOYSA-N
BrC1=C(C=CC(=C1)[N](=O)=O)C1=C2C=CC3=[N]2[Cu++]24[N-]5C1=CC=C5C(=C1C=CC(C(=C5C=CC([N-]25)=C3C2=C(Br)C=C(C=C2)[N](=O)=O)C2=C(Br)C=C(C=C2)[N](=O)=O)=[N]41)C1=C(Br)C=C(C=C1)[N](=O)=O
C44H20Br4CuN8O8
null
null
null
null
null
null
InChI=1S/C19H16ClIN2O2/c1-12-18(24)17(15-4-2-3-5-16(15)21)19(25)23(22-12)11-10-13-6-8-14(20)9-7-13/h2-9,24H,10-11H2,1H3
AFZKDDONQCGJHF-UHFFFAOYSA-N
CC1=NN(CCC2=CC=C(Cl)C=C2)C(=O)C(=C1O)C1=C(I)C=CC=C1
C19H16ClIN2O2
null
null
2-[2-(4-chlorophenyl)ethyl]-5-hydroxy-4-(2-iodophenyl)-6-methyl-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C16H16N2O.ClH/c1-11-14-8-3-4-9-15(14)18-16(17-11)12-6-5-7-13(10-12)19-2;/h3-11H,1-2H3,(H,17,18);1H
AFZMSTRKROWJSQ-UHFFFAOYSA-N
Cl.COC1=CC=CC(=C1)C1=NC(C)C2=CC=CC=C2N1
C16H17ClN2O
null
null
2-(3-methoxyphenyl)-4-methyl-1,4-dihydroquinazoline hydrochloride
null
null
null
InChI=1S/C27H29N5O4/c1-31-11-12-32(16-19(31)9-13-33)27(35)18-5-7-22-23(15-18)30-25(29-22)21-14-17(6-8-24(21)34)20-4-3-10-28-26(20)36-2/h3-8,10,14-15,19,33-34H,9,11-13,16H2,1-2H3,(H,29,30)
AFZNHCQXHQMEKQ-UHFFFAOYSA-N
CN1CCN(CC1CCO)C(=O)C2=CC3=C(C=C2)N=C(N3)C4=C(C=CC(=C4)C5=C(N=CC=C5)OC)O
C27H29N5O4
CN1CCN(CC1CCO)C(=O)C2=CC3=C(C=C2)N=C(N3)C4=C(C=CC(=C4)C5=C(N=CC=C5)OC)O
[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[2-[2-hydroxy-5-(2-methoxypyridin-3-yl)phenyl]-3H-benzimidazol-5-yl]methanone
2-{6-[3-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]-1H-1,3-benzodiazol-2-yl}-4-(2-methoxypyridin-3-yl)phenol
null
{"wo":1,"ep":1,"us":2}
null
InChI=1S/C23H15Br2F7N4O/c1-10(2)36-19(33-18-13(20(36)37)7-11(8-16(18)25)22(28,29)30)14-9-35(23(31,32)21(26)27)34-17(14)12-5-3-4-6-15(12)24/h3-10,21H,1-2H3
AFZNRFHNINZBPH-UHFFFAOYSA-N
CC(C)N1C(=O)C2=CC(=CC(Br)=C2N=C1C1=CN(N=C1C1=C(Br)C=CC=C1)C(F)(F)C(F)F)C(F)(F)F
C23H15Br2F7N4O
null
null
8-bromo-2-[3-(2-bromophenyl)-1-(1,1,2,2-tetrafluoroethyl)-1H-pyrazol-4-yl]-3-(propan-2-yl)-6-(trifluoromethyl)-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C19H14BrCl2N5O3S/c1-23-18(28)9-7-12-16(30-6-5-29-12)14(22)15(9)25-19(31)11-8-13(21)26-27(11)17-10(20)3-2-4-24-17/h2-4,7-8H,5-6H2,1H3,(H,23,28)(H,25,31)
AFZNXAWVTBUDLP-UHFFFAOYSA-N
CNC(=O)C1=C(NC(=S)C2=CC(Cl)=NN2C2=C(Br)C=CC=N2)C(Cl)=C2OCCOC2=C1
C19H14BrCl2N5O3S
null
null
7-[1-(3-bromopyridin-2-yl)-3-chloro-1H-pyrazole-5-thioamido]-8-chloro-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
null
null
null
InChI=1S/C23H24F3N3/c1-22(2,3)11-10-16-8-9-19(20(24)13-16)21(29-28-14-17-6-7-17)23(25,26)18-5-4-12-27-15-18/h4-5,8-9,12-13,15,17,28H,6-7,14H2,1-3H3
AFZPJFXPEMTGTC-UHFFFAOYSA-N
CC(C)(C)C#CC1=CC(F)=C(C=C1)C(=NNCC1CC1)C(F)(F)C1=CN=CC=C1
C23H24F3N3
null
null
3-{2-[2-(cyclopropylmethyl)hydrazin-1-ylidene]-2-[4-(3,3-dimethylbut-1-yn-1-yl)-2-fluorophenyl]-1,1-difluoroethyl}pyridine
null
null
null
InChI=1S/C20H21N5O3/c1-24-19(27)15(10-23-24)18(26)17-20(28)25(12-13-5-2-3-6-13)16(11-22-17)14-7-4-8-21-9-14/h4,7-11,13,27H,2-3,5-6,12H2,1H3
AFZPOIFAROTPCZ-UHFFFAOYSA-N
CN1N=CC(C(=O)C2=NC=C(N(CC3CCCC3)C2=O)C2=CN=CC=C2)=C1O
C20H21N5O3
null
null
1-(cyclopentylmethyl)-3-(5-hydroxy-1-methyl-1H-pyrazole-4-carbonyl)-6-(pyridin-3-yl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C51H58N2O8/c1-50(2,3)60-46(58)34-52(32-41-30-36(22-25-43(41)54)23-27-45(56)57)28-29-53(35-47(59)61-51(4,5)6)33-42-31-40(24-26-44(42)55)49(39-20-14-9-15-21-39)48(37-16-10-7-11-17-37)38-18-12-8-13-19-38/h7-22,24-26,30-31,54-55H,23,27-29,32-35H2,1-6H3,(H,56,57)
AFZQDSAQRHPMDN-UHFFFAOYSA-N
CC(C)(C)OC(=O)CN(CCN(CC1=C(C=CC(=C1)C(=C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4)O)CC(=O)OC(C)(C)C)CC5=C(C=CC(=C5)CCC(=O)O)O
C51H58N2O8
CC(C)(C)OC(=O)CN(CCN(CC1=C(C=CC(=C1)C(=C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4)O)CC(=O)OC(C)(C)C)CC5=C(C=CC(=C5)CCC(=O)O)O
3-[4-hydroxy-3-[[2-[[2-hydroxy-5-(1,2,2-triphenylethenyl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]propanoic acid
3-[3-({[2-(tert-butoxy)-2-oxoethyl](2-{[2-(tert-butoxy)-2-oxoethyl]({[2-hydroxy-5-(1,2,2-triphenylethenyl)phenyl]methyl})amino}ethyl)amino}methyl)-4-hydroxyphenyl]propanoic acid
null
null
null
InChI=1S/C18H15Cl2N3O3/c1-10(19)5-6-18(9-21)14-12(15(24)16(18)25)3-2-4-13(14)26-17-22-7-11(20)8-23-17/h2-4,7-8,10,15,24H,5-6H2,1H3
AFZRJAZJPRMQHD-UHFFFAOYSA-N
CC(Cl)CCC1(C#N)C(=O)C(O)C2=CC=CC(OC3=NC=C(Cl)C=N3)=C12
C18H15Cl2N3O3
null
null
1-(3-chlorobutyl)-7-[(5-chloropyrimidin-2-yl)oxy]-3-hydroxy-2-oxo-2,3-dihydro-1H-indene-1-carbonitrile
null
null
null
InChI=1S/C15H14BrCl2N3/c1-4-5-8(2)12-13(15(18)21-20-14(12)17)11-9(3)6-19-7-10(11)16/h4-8H,1-3H3
AFZTZJSUJPAUMU-UHFFFAOYSA-N
CC=CC(C)C1=C(Cl)N=NC(Cl)=C1C1=C(C)C=NC=C1Br
C15H14BrCl2N3
null
null
4-(3-bromo-5-methylpyridin-4-yl)-3,6-dichloro-5-(pent-3-en-2-yl)pyridazine
null
null
null
InChI=1S/C30H35N3O4S/c1-18-5-8-26(37-15-21-7-6-20-13-31-10-9-23(20)19(21)2)24(11-18)25-17-38-29(32-25)33-14-22-12-30(22,28(34)36-4)27(33)16-35-3/h5-8,11,17,22,27,31H,9-10,12-16H2,1-4H3/t22-,27+,30+/m0/s1
AFZUBWMNEGLSPA-UKHKCVIXSA-N
[H][C@@]12C[C@@]1([C@@H](COC)N(C2)C1=NC(=CS1)C1=C(OCC2=CC=C3CNCCC3=C2C)C=CC(C)=C1)C(=O)OC
C30H35N3O4S
null
null
methyl (1R,2S,5R)-2-(methoxymethyl)-3-(4-{5-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl}-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexane-1-carboxylate
null
null
null
InChI=1S/C12H6BrF2N5O/c13-7-5-16-12(17-6-7)21-11-9(15)2-1-8(14)10(11)20-4-3-18-19-20/h1-6H
AFZUQYLPFOCKLP-UHFFFAOYSA-N
FC1=CC=C(F)C(N2C=CN=N2)=C1OC1=NC=C(Br)C=N1
C12H6BrF2N5O
null
null
5-bromo-2-[3,6-difluoro-2-(1H-1,2,3-triazol-1-yl)phenoxy]pyrimidine
null
null
null
InChI=1S/C32H25ClN6O2S2/c33-24-16-18-27(19-17-24)41-20-29-34-36-31(38(29)25-12-6-2-7-13-25)43-22-30-35-37-32(39(30)26-14-8-3-9-15-26)42-21-28(40)23-10-4-1-5-11-23/h1-19H,20-22H2
AFZWCUPWBAWSPQ-UHFFFAOYSA-N
ClC1=CC=C(OCC2=NN=C(SCC3=NN=C(SCC(=O)C4=CC=CC=C4)N3C3=CC=CC=C3)N2C2=CC=CC=C2)C=C1
C32H25ClN6O2S2
ClC1=CC=C(OCC2=NN=C(SCC3=NN=C(SCC(=O)C4=CC=CC=C4)N3C3=CC=CC=C3)N2C2=CC=CC=C2)C=C1
null
2-({5-[({5-[(4-chlorophenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)-1-phenylethan-1-one
null
null
null
InChI=1S/C7H7N5O2/c1-11-4-5(7(13)14)6(10-11)12-8-2-3-9-12/h2-4H,1H3,(H,13,14)
AGAACIKQMWSRQH-UHFFFAOYSA-N
CN1C=C(C(O)=O)C(=N1)N1N=CC=N1
C7H7N5O2
CN1C=C(C(=N1)N2N=CC=N2)C(=O)O
1-methyl-3-(triazol-2-yl)pyrazole-4-carboxylic acid
1-methyl-3-(2H-1,2,3-triazol-2-yl)-1H-pyrazole-4-carboxylic acid
null
null
null
InChI=1S/C20H24N6O6.C2HF3O2/c1-26(10-16(27)24-14(18(21)30)8-17(28)29)20(32)15(7-13-9-22-11-23-13)25-19(31)12-5-3-2-4-6-12;3-2(4,5)1(6)7/h2-6,9,11,14-15H,7-8,10H2,1H3,(H2,21,30)(H,22,23)(H,24,27)(H,25,31)(H,28,29);(H,6,7)/t14-,15-;/m0./s1
AGABGGLSQAOZAT-YYLIZZNMSA-N
OC(=O)C(F)(F)F.CN(CC(=O)N[C@@H](CC(O)=O)C(N)=O)C(=O)[C@H](CC1=CN=CN1)NC(=O)C1=CC=CC=C1
C22H25F3N6O8
null
null
(3S)-3-carbamoyl-3-{2-[(2S)-3-(1H-imidazol-5-yl)-N-methyl-2-(phenylformamido)propanamido]acetamido}propanoic acid; trifluoroacetic acid
null
null
null
InChI=1S/C21H20ClNO5/c1-3-26-19-10-17-14(20(24)15(11-23-17)21(25)27-4-2)9-18(19)28-12-13-7-5-6-8-16(13)22/h5-11H,3-4,12H2,1-2H3,(H,23,24)
AGAHQFMIOPGEEA-UHFFFAOYSA-N
CCOC(=O)C1=C(O)C2=C(C=C(OCC)C(OCC3=C(Cl)C=CC=C3)=C2)N=C1
C21H20ClNO5
CCOC1=C(C=C2C(=C1)NC=C(C2=O)C(=O)OCC)OCC3=CC=CC=C3Cl
ethyl 6-[(2-chlorophenyl)methoxy]-7-ethoxy-4-oxo-1H-quinoline-3-carboxylate
ethyl 6-[(2-chlorophenyl)methoxy]-7-ethoxy-4-hydroxyquinoline-3-carboxylate
{"alternativeparents":["CHEMONTID:0001715","CHEMONTID:0002414","CHEMONTID:0002341","CHEMONTID:0001099","CHEMONTID:0000128","CHEMONTID:0001030","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONT...
null
null
InChI=1S/C19H20Br3F4N5O4/c20-18(21,22)15(28-10-32)30-6-5-29(9-14(30)23)11-1-3-12(4-2-11)31-8-13(35-17(31)34)7-27-16(33)19(24,25)26/h1-4,10,13-15H,5-9H2,(H,27,33)(H,28,32)/t13-,14?,15?/m0/s1
AGAOKHBHSPAYPV-NFOMZHRRSA-N
FC1CN(CCN1C(NC=O)C(Br)(Br)Br)C1=CC=C(C=C1)N1C[C@H](CNC(=O)C(F)(F)F)OC1=O
C19H20Br3F4N5O4
FC1CN(CCN1C(NC=O)C(Br)(Br)Br)C1=CC=C(C=C1)N1CC(CNC(=O)C(F)(F)F)OC1=O
null
2,2,2-trifluoro-N-{[(5S)-3-{4-[3-fluoro-4-(2,2,2-tribromo-1-formamidoethyl)piperazin-1-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide
null
null
null
InChI=1S/C7H13N3S2/c1-3-4-5-11-7-9-12-6(8)10(7)2/h8H,3-5H2,1-2H3
AGAPPLBZKBKTPD-UHFFFAOYSA-N
CCCCSC1=NSC(=N)N1C
C7H13N3S2
CCCCSC1=NSC(=N)N1C
3-butylsulfanyl-4-methyl-1,2,4-thiadiazol-5-imine
3-(butylsulfanyl)-4-methyl-4,5-dihydro-1,2,4-thiadiazol-5-imine
{"alternativeParents":["CHEMONTID:0003863","CHEMONTID:0000093","CHEMONTID:0004144","CHEMONTID:0003260","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004631","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass...
null
null
InChI=1S/C34H25N/c1-3-11-25(12-4-1)26-19-21-30(22-20-26)35-34-18-10-9-17-31(34)33-24-29-16-8-7-15-28(29)23-32(33)27-13-5-2-6-14-27/h1-24,35H
AGAQPSNXKOYHDO-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC=C(C=C2)NC3=CC=CC=C3C4=CC5=CC=CC=C5C=C4C6=CC=CC=C6
C34H25N
C1=CC=C(C=C1)C2=CC=C(C=C2)NC3=CC=CC=C3C4=CC5=CC=CC=C5C=C4C6=CC=CC=C6
2-(3-phenylnaphthalen-2-yl)-N-(4-phenylphenyl)aniline
N-[2-(3-phenylnaphthalen-2-yl)phenyl]-[1,1'-biphenyl]-4-amine
null
null
null
InChI=1S/C17H29N4O12P3S/c1-2-3-5-37-6-4-11-8-21(17-15(11)16(18)19-10-20-17)14-7-12(22)13(31-14)9-30-35(26,27)33-36(28,29)32-34(23,24)25/h8,10,12-14,22H,2-7,9H2,1H3,(H,26,27)(H,28,29)(H2,18,19,20)(H2,23,24,25)/t12-,13+,14+/m0/s1
AGASOIUYIASIOE-BFHYXJOUSA-N
CCCCSCCC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C2=NC=NC(N)=C12
C17H29N4O12P3S
CCCCSCCC1=CN(C2=C1C(=NC=N2)N)C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
[[(2R,3S,5R)-5-[4-amino-5-(2-butylsulfanylethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
({[({[(2R,3S,5R)-5-{4-amino-5-[2-(butylsulfanyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
null
null
null
InChI=1S/C27H30N8O4S/c1-16(2)31-15-25(36)33(3)19-6-5-18-9-11-34(22(18)13-19)27(37)23-14-24(40(29,38)39)32-35(23)20-7-4-17-8-10-30-26(28)21(17)12-20/h4-8,10,12-14,16,31H,9,11,15H2,1-3H3,(H2,28,30)(H2,29,38,39)
AGAXAIGCYBPVAB-UHFFFAOYSA-N
CC(C)NCC(=O)N(C)C1=CC=C2CCN(C(=O)C3=CC(=NN3C3=CC4=C(C=CN=C4N)C=C3)[S](N)(=O)=O)C2=C1
C27H30N8O4S
null
null
N-{1-[1-(1-aminoisoquinolin-7-yl)-3-sulfamoyl-1H-pyrazole-5-carbonyl]-2,3-dihydro-1H-indol-6-yl}-N-methyl-2-[(propan-2-yl)amino]acetamide
null
null
null
InChI=1S/C21H15F3N6O2S2/c1-12-8-28(10-25-12)13-3-6-17-27-18(20(33-2)29(17)9-13)30-11-26-16-5-4-14(7-15(16)19(30)31)34(32)21(22,23)24/h3-11H,1-2H3
AGAXAIGYJKZNHU-UHFFFAOYSA-N
CSC1=C(N=C2C=CC(=CN12)N1C=NC(C)=C1)N1C=NC2=CC=C(C=C2C1=O)[S](=O)C(F)(F)F
C21H15F3N6O2S2
null
null
3-[6-(4-methyl-1H-imidazol-1-yl)-3-(methylsulfanyl)imidazo[1,2-a]pyridin-2-yl]-6-trifluoromethanesulfinyl-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C28H35ClN4O6S/c1-32-17-25(31-28(36)30-24-8-4-3-7-21(24)15-26(34)39-2)23(18-40(32,37)38)27(35)33-13-5-6-20(16-33)14-19-9-11-22(29)12-10-19/h3-4,7-12,20,23,25H,5-6,13-18H2,1-2H3,(H2,30,31,36)
AGAXQMHMWJKMBQ-UHFFFAOYSA-N
COC(=O)CC1=C(NC(=O)NC2CN(C)[S](=O)(=O)CC2C(=O)N2CCCC(CC3=CC=C(Cl)C=C3)C2)C=CC=C1
C28H35ClN4O6S
null
null
methyl 2-(2-{[(5-{3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl}-2-methyl-1,1-dioxo-1λ⁶,2-thiazinan-4-yl)carbamoyl]amino}phenyl)acetate
null
null
null
InChI=1S/C33H38O4P2.2Br.Ni/c1-33(2,23-38(29-19-11-7-15-25(29)34-3)30-20-12-8-16-26(30)35-4)24-39(31-21-13-9-17-27(31)36-5)32-22-14-10-18-28(32)37-6;;;/h7-22H,23-24H2,1-6H3;;;/q;2*-1;+2
AGBAEWVBDHMXLM-UHFFFAOYSA-N
COC1=C(C=CC=C1)[P]1(CC(C)(C)C[P](C2=C(OC)C=CC=C2)(C2=C(OC)C=CC=C2)[Ni++]1([Br-])[Br-])C1=C(OC)C=CC=C1 |c:4,6,16,20,22,25,29,31,38,42,44,t:2,(6.03,12.46,;6.03,10.92,;4.7,10.15,;4.7,8.61,;3.37,7.84,;2.03,8.61,;2.03,10.15,;3.37,10.92,;6.03,7.84,;6.56,9.29,;8.08,9.56,;9.41,10.33,;7.55,11,;9.07,8.38,;8.54,6.93,;8.54,3.08,;9...
C33H38Br2NiO4P2
null
null
null
null
null
null
InChI=1S/C36H25N4/c1-5-15-25(16-6-1)31-32(26-17-7-2-8-18-26)38-35(37-31)29-23-13-14-24-30(29)36-39-33(27-19-9-3-10-20-27)34(40-36)28-21-11-4-12-22-28/h1-24,35H/q-1
AGBANMHJJUUBLR-UHFFFAOYSA-N
[N-]1C(=NC(=C1C1=CC=CC=C1)C1=CC=CC=C1)C1=C(C=CC=C1)C1N=C(C(=N1)C1=CC=CC=C1)C1=CC=CC=C1
C36H25N4
null
null
2-[2-(4,5-diphenyl-2H-imidazol-2-yl)phenyl]-4,5-diphenyl-1H-imidazol-1-ide
null
null
null
InChI=1S/C15H15N/c1-2-13-9-6-10-15(11-13)16-12-14-7-4-3-5-8-14/h3-12H,2H2,1H3
AGBDLPDALUROPZ-UHFFFAOYSA-N
CCC1=CC(=CC=C1)N=CC2=CC=CC=C2
C15H15N
CCC1=CC(=CC=C1)N=CC2=CC=CC=C2
N-(3-ethylphenyl)-1-phenylmethanimine
N-(3-ethylphenyl)-1-phenylmethanimine
{"alternativeParents":["CHEMONTID:0002394","CHEMONTID:0003633","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002279","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","substituents":["Monocyclic benzene moiety","Shiff base","Organic 1,3-dipolar compound","Pr...
null
null
InChI=1S/C50H70N14O18/c1-24(2)40(50(81)82)64-46(77)32(13-26-7-5-4-6-8-26)58-44(75)33(15-28-17-53-23-55-28)60-49(80)37(22-68)63-45(76)34(16-38(52)70)61-47(78)35(20-66)57-39(71)18-54-41(72)25(3)56-43(74)31(14-27-9-11-29(69)12-10-27)59-48(79)36(21-67)62-42(73)30(51)19-65/h4-12,17,23-25,30-37,40,65-69H,13-16,18-22,51H2,1-3...
AGBINTUPPGEWAZ-KQWMWIHISA-N
CC(C)[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)C(O)=O
C50H70N14O18
CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CN=CN1)NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CO)NC(=O)C(N)CO)C(O)=O
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-hydroxypropanamido]-3-carbamoylpropanamido]-3-hydroxypropanamido]-3-(1H-imidazol-5-yl)propanamido]-3-phenylpropanamido]-3-methylbuta...
null
null
null
InChI=1S/C20H19ClFN9/c1-2-15(11-31-12-24-29-30-31)25-19-9-13(8-18(22)28-19)17-6-7-23-20(27-17)26-16-5-3-4-14(21)10-16/h3-10,12,15H,2,11H2,1H3,(H,25,28)(H,23,26,27)
AGBIRBIPWGGWTP-UHFFFAOYSA-N
CCC(CN1C=NN=N1)NC1=CC(=CC(F)=N1)C1=NC(NC2=CC(Cl)=CC=C2)=NC=C1
C20H19ClFN9
null
null
N-(3-chlorophenyl)-4-(2-fluoro-6-{[1-(1H-1,2,3,4-tetrazol-1-yl)butan-2-yl]amino}pyridin-4-yl)pyrimidin-2-amine
null
null
null
InChI=1S/C21H20Cl2N2O3/c1-13-11-16(15-3-5-17(22)6-4-15)12-14(2)18(13)21(23)19(26)24-7-9-28-10-8-25(24)20(21)27/h3-6,11-12H,7-10H2,1-2H3
AGBMHOGSNAGSQW-UHFFFAOYSA-N
CC1=CC(=CC(=C1C2(C(=O)N3CCOCCN3C2=O)Cl)C)C4=CC=C(C=C4)Cl
C21H20Cl2N2O3
CC1=CC(=CC(=C1C2(C(=O)N3CCOCCN3C2=O)Cl)C)C4=CC=C(C=C4)Cl
8-chloro-8-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepine-7,9-dione
8-chloro-8-{4'-chloro-3,5-dimethyl-[1,1'-biphenyl]-4-yl}-hexahydro-1H-pyrazolo[1,2-d][1,4,5]oxadiazepine-7,9-dione
{"alternativeParents":["CHEMONTID:0004209","CHEMONTID:0001099","CHEMONTID:0002836","CHEMONTID:0001030","CHEMONTID:0001165","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:000102...
null
null
InChI=1S/C13H14O2/c14-13-10-6-2-5-9-12(15-13)11-7-3-1-4-8-11/h1-5,7-8,12H,6,9-10H2/b5-2-
AGBNVPOQGKELTR-DJWKRKHSSA-N
O=C1CC\C=C/CC(O1)C1=CC=CC=C1
C13H14O2
null
null
8-phenyl-3,4,7,8-tetrahydro-2H-oxocin-2-one
null
null
null
InChI=1S/2C33H27N2.C12H12BN8.Ir/c2*1-32(2)27-19-23(21-12-7-5-8-13-21)18-26-29-24(22-14-9-6-10-15-22)16-11-17-25(29)31-34-20-28(33(32,3)4)35(31)30(26)27;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*5-16,18-20H,1-4H3;1-12H;/q3*-1;+3/i2*1D3,2D3,3D3,4D3;;
AGBWAYAJJULTGL-YCUFULNRSA-N
C1(C(C2=C3N4C1=C[N]1=C4C4=C(C(=CC=[C-]4[Ir+3]1145[C-]6=CC=C(C7=CC=CC=C7)C7=C6C6=[N]1C=C1C(C(C8=C(N61)C7=CC(=C8)C1=CC=CC=C1)(C([2H])([2H])[2H])C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C1=CC=CC=C1)C3=CC(=C2)C1=CC=CC=C1)(C([2H])([2H])[2H])C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H].C1=C[N-](N=C1)[...
C78H66BIrN12
null
null
null
null
null
null
InChI=1S/C20H17Cl2F2NO2/c1-12-2-4-13(5-3-12)16(11-25)15(8-9-27-20(26)19(23)24)14-6-7-17(21)18(22)10-14/h2-7,10,15-16,19H,8-9H2,1H3/t15-,16-/m0/s1
AGCCHRGQTBOWKT-HOTGVXAUSA-N
CC1=CC=C(C=C1)[C@H](C#N)[C@@H](CCOC(=O)C(F)F)C1=CC(Cl)=C(Cl)C=C1
C20H17Cl2F2NO2
null
null
(3R,4R)-4-cyano-3-(3,4-dichlorophenyl)-4-(4-methylphenyl)butyl 2,2-difluoroacetate
null
null
null
InChI=1S/C10H10OS/c11-8-6-10(7-8)12-9-4-2-1-3-5-9/h1-5,10H,6-7H2
AGCHJUMIEFLHIP-UHFFFAOYSA-N
O=C1CC(C1)SC1=CC=CC=C1
C10H10OS
C1C(CC1=O)SC2=CC=CC=C2
3-phenylsulfanylcyclobutan-1-one
3-(phenylsulfanyl)cyclobutan-1-one
null
null
null
InChI=1S/C27H30ClN7O4S/c1-32(25(36)17-33-12-3-4-13-33)18-5-7-19(8-6-18)34-14-11-21-24(16-30-40(2,38)39)31-35(26(21)27(34)37)20-9-10-22(28)23(29)15-20/h5-11,14-15,30H,3-4,12-13,16-17,29H2,1-2H3
AGCJRXJPPLAILB-UHFFFAOYSA-N
CN(C(=O)CN1CCCC1)C1=CC=C(C=C1)N1C=CC2=C(N(N=C2CN[S](C)(=O)=O)C2=CC(N)=C(Cl)C=C2)C1=O
C27H30ClN7O4S
null
null
N-{4-[1-(3-amino-4-chlorophenyl)-3-(methanesulfonamidomethyl)-7-oxo-1H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]phenyl}-N-methyl-2-(pyrrolidin-1-yl)acetamide
null
null
null
InChI=1S/C35H64O9Si2/c1-25-21-27-34(22-26(25)43-45(9,10)31(2,3)4)23-39-18-17-37-14-13-36-15-16-38-19-20-40-29-28(44-46(11,12)32(5,6)7)30(42-27)35(24-41-35)33(29,34)8/h21,26-30H,13-20,22-24H2,1-12H3/t26-,27+,28+,29+,30+,33+,34+,35-/m0/s1
AGCKOUPDHVJURL-UGPOKNLZSA-N
[H][C@@]12O[C@]3([H])C=C(C)[C@H](C[C@@]33COCCOCCOCCOCCO[C@]([H])([C@H]1O[Si](C)(C)C(C)(C)C)[C@@]3(C)[C@]21CO1)O[Si](C)(C)C(C)(C)C
C35H64O9Si2
[H]C12OC3([H])C=C(C)C(CC33COCCOCCOCCOCCOC([H])(C1O[Si](C)(C)C(C)(C)C)C3(C)C21CO1)O[Si](C)(C)C(C)(C)C
null
tert-butyl[(1'R,2S,3'R,6'S,8'R,23'S,24'S,26'R)-6'-[(tert-butyldimethylsilyl)oxy]-5',24'-dimethyl-2',10',13',16',19',22'-hexaoxaspiro[oxirane-2,25'-tetracyclo[21.2.1.0³,⁸.0⁸,²⁴]hexacosan]-4'-en-26'-yloxy]dimethylsilane
null
null
null
InChI=1S/C26H21F3N8O3S/c1-41(38,39)20-8-3-2-7-18(20)16-9-10-21(31-12-16)36-13-19-22(32-14-36)23(26(27,28)29)35-37(19)17-6-4-5-15(11-17)24-33-34-25(30)40-24/h2-12,32H,13-14H2,1H3,(H2,30,34)
AGCMTEMLCQTJST-UHFFFAOYSA-N
C[S](=O)(=O)C1=C(C=CC=C1)C1=CC=C(N=C1)N1CNC2=C(C1)N(N=C2C(F)(F)F)C1=CC(=CC=C1)C1=NN=C(N)O1
C26H21F3N8O3S
null
null
5-(3-{6-[5-(2-methanesulfonylphenyl)pyridin-2-yl]-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-d]pyrimidin-1-yl}phenyl)-1,3,4-oxadiazol-2-amine
null
null
null
InChI=1S/C14H12F4N4O4/c1-19-13(23)24-4-5-25-20-7-9-3-2-8(6-10(9)15)11-21-12(26-22-11)14(16,17)18/h2-3,6-7H,4-5H2,1H3,(H,19,23)
AGCNKFKCTSRVSF-UHFFFAOYSA-N
CNC(=O)OCCON=CC1=C(F)C=C(C=C1)C1=NOC(=N1)C(F)(F)F
C14H12F4N4O4
null
null
2-{[({2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}methylidene)amino]oxy}ethyl N-methylcarbamate
null
null
null
InChI=1S/C23H29ClF3N3O3.ClH/c1-33-22(32)29-11-12-30(21-18(5-4-6-19(21)29)28-9-2-3-10-28)20(31)14-15-7-8-16(17(24)13-15)23(25,26)27;/h7-8,13,18-19,21H,2-6,9-12,14H2,1H3;1H/t18-,19-,21+;/m0./s1
AGCPECRLSHMSPR-ZSGNNJOASA-N
Cl.[H][C@]12CCC[C@H](N3CCCC3)[C@@]1([H])N(CCN2C(=O)OC)C(=O)CC1=CC(Cl)=C(C=C1)C(F)(F)F
C23H30Cl2F3N3O3
null
null
methyl (4aR,5S,8aS)-4-{2-[3-chloro-4-(trifluoromethyl)phenyl]acetyl}-5-(pyrrolidin-1-yl)-decahydroquinoxaline-1-carboxylate hydrochloride
null
null
null
InChI=1S/C26H27BrN2O4/c1-3-22(26(32)28(4-2)17-10-6-5-7-11-17)33-23-16-18(14-15-21(23)27)29-24(30)19-12-8-9-13-20(19)25(29)31/h5-7,10-11,14-16,22H,3-4,8-9,12-13H2,1-2H3
AGCPXJAHECDNQL-UHFFFAOYSA-N
CCC(OC1=C(Br)C=CC(=C1)N1C(=O)C2=C(CCCC2)C1=O)C(=O)N(CC)C1=CC=CC=C1
C26H27BrN2O4
null
null
2-[2-bromo-5-(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl)phenoxy]-N-ethyl-N-phenylbutanamide
null
null
null
InChI=1S/C20H26F2N6S/c1-2-3-4-7-12-25-27-18(20(21,22)28-15-23-14-26-28)19-24-13-17(29-19)11-10-16-8-5-6-9-16/h13-16,25H,2-9,12H2,1H3
AGCQKQJXQYAZQB-UHFFFAOYSA-N
CCCCCCNN=C(C1=NC=C(S1)C#CC1CCCC1)C(F)(F)N1C=NC=N1
C20H26F2N6S
null
null
1-{2-[5-(2-cyclopentylethynyl)-1,3-thiazol-2-yl]-1,1-difluoro-2-(2-hexylhydrazin-1-ylidene)ethyl}-1H-1,2,4-triazole
null
null
null
InChI=1S/C45H83N15O13/c1-8-24(6)35(43(71)56-29(15-17-33(49)63)38(66)57-30(44(72)73)12-9-10-18-46)60-40(68)27(13-11-19-52-45(50)51)54-36(64)25(7)53-42(70)34(23(4)5)59-41(69)31(20-22(2)3)58-39(67)28(14-16-32(48)62)55-37(65)26(47)21-61/h22-31,34-35,61H,8-21,46-47H2,1-7H3,(H2,48,62)(H2,49,63)(H,53,70)(H,54,64)(H,55,65)(H,5...
AGCXTLRHNZBCCY-CMDDEGKBSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(O)=O
C45H83N15O13
null
null
(2S)-6-amino-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-4-carbamoylbutanamido]-4-methylpentanamido]-3-methylbutanamido]propanamido]-5-carbamimidamidopentanamido]-3-methylpentanamido]-4-carbamoylbutanamido]hexanoic acid
null
null
null
InChI=1S/C21H28O3/c1-12-10-19-18-6-4-14-11-15(24-13(2)22)5-7-16(14)17(18)8-9-21(19,3)20(12)23/h5,7,11-12,17-20,23H,4,6,8-10H2,1-3H3/t12-,17+,18-,19-,20-,21-/m0/s1
AGCZIJGMHMKBIV-QQDZUGENSA-N
[H][C@@]12C[C@H](C)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(C)=O)C=C3CC[C@]21[H]
C21H28O3
[H]C12CC(C)C(O)C1(C)CCC1([H])C3=CC=C(OC(C)=O)C=C3CCC21[H]
null
(1S,2S,3aS,3bS,9bS,11aS)-1-hydroxy-2,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl acetate
null
null
null
InChI=1S/C16H27N3O4S/c1-6-19(7-2)9-8-17-16(20)14-11-13(18-24(5,21)22)10-12(3)15(14)23-4/h10-11,18H,6-9H2,1-5H3,(H,17,20)
AGDCICOKFLFXKX-UHFFFAOYSA-N
CCN(CC)CCNC(=O)C1=C(C(=CC(=C1)NS(=O)(=O)C)C)OC
C16H27N3O4S
CCN(CC)CCNC(=O)C1=C(C(=CC(=C1)NS(=O)(=O)C)C)OC
N-[2-(diethylamino)ethyl]-5-(methanesulfonamido)-2-methoxy-3-methylbenzamide
N-[2-(diethylamino)ethyl]-5-methanesulfonamido-2-methoxy-3-methylbenzamide
{"alternativeParents":["CHEMONTID:0004220","CHEMONTID:0000178","CHEMONTID:0003999","CHEMONTID:0000138","CHEMONTID:0000321","CHEMONTID:0004113","CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0004439","CHEMONTID:0001585","CHEMONTID:0003137","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0002239","CHEMONTID:000415...
{"ca":1,"gb":2,"us":1}
null
InChI=1S/C60H40N2O/c1-4-15-41(16-5-1)44-29-33-47(34-30-44)61(48-35-31-45(32-36-48)42-17-6-2-7-18-42)50-37-38-58-56(40-50)55-27-14-26-54(60(55)63-58)53-25-13-24-52-51-23-10-11-28-57(51)62(59(52)53)49-22-12-21-46(39-49)43-19-8-3-9-20-43/h1-40H
AGDJQANUQOOJTP-UHFFFAOYSA-N
O1C2=CC=C(C=C2C2=CC=CC(=C12)C1=C2N(C3=CC=CC=C3C2=CC=C1)C1=CC(=CC=C1)C1=CC=CC=C1)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1
C60H40N2O
null
null
10-(9-{[1,1'-biphenyl]-3-yl}-9H-carbazol-1-yl)-N,N-bis({[1,1'-biphenyl]-4-yl})-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-amine
null
null
null
InChI=1S/C7H12/c1-4-6-7(3)5-2/h4,6H,1,5H2,2-3H3/b7-6-
AGDLFOKHPDHOPH-SREVYHEPSA-N
CC\C(C)=C/C=C
C7H12
CCC(=CC=C)C
(3Z)-4-methylhexa-1,3-diene
(3Z)-4-methylhexa-1,3-diene
null
{"cn":1,"de":1,"ep":2,"jp":2,"us":1,"wo":2}
null
InChI=1S/C16H17F3N4O2/c1-4-5-12-11(16(17,18)19)8-14(25)23(22-12)13-7-6-9(2)15(21-13)20-10(3)24/h6-8H,4-5H2,1-3H3,(H,20,21,24)
AGDLTEYELKRRTR-UHFFFAOYSA-N
CCCC1=NN(C(=O)C=C1C(F)(F)F)C1=CC=C(C)C(NC(C)=O)=N1
C16H17F3N4O2
CCCC1=NN(C(=O)C=C1C(F)(F)F)C1=CC=C(C)C(NC(C)=O)=N1
null
N-{3-methyl-6-[6-oxo-3-propyl-4-(trifluoromethyl)-1,6-dihydropyridazin-1-yl]pyridin-2-yl}acetamide
null
null
null
InChI=1S/C25H19Cl2F9N4O10S2/c1-39(6-13(43)44)19(51)21(49-20(46)7-2-11(41)15(45)12(42)3-7)50-22(47)37-18-16(52(48)25(34,35)36)17(24(31,32)33)38-40(18)14-9(26)4-8(5-10(14)27)23(28,29)30/h2,4-5,11-12,15,21,41-42,45H,3,6H2,1H3,(H,37,47)(H,43,44)/t11-,12-,15-,21?,52?/m1/s1
AGDNMQPVUDHXBL-MLHSHXBASA-N
CN(CC(O)=O)C(=S)C(OC(=O)NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C(F)(F)F)[S](=O)C(F)(F)F)OC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1
C25H19Cl2F9N4O10S2
null
null
2-{2-[({1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-trifluoromethanesulfinyl-3-(trifluoromethyl)-1H-pyrazol-5-yl}carbamoyl)oxy]-N-methyl-2-[(3R,4S,5R)-3,4,5-trihydroxycyclohex-1-ene-1-carbonyloxy]ethanethioamido}acetic acid
null
null
null
InChI=1S/C23H16F8N4O3S/c1-11-8-13(19(38-11)23(29,30)31)12-6-7-17(15(9-12)22(26,27)28)37-10-14-16(35-21(36)34(2)32-33-35)4-3-5-18(14)39-20(24)25/h3-9,20H,10H2,1-2H3
AGDVADPVDTUUKZ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C2=C(OC(C)=C2)C(F)(F)F)C(F)(F)F)C(SC(F)F)=CC=C1
C23H16F8N4O3S
null
null
1-{3-[(difluoromethyl)sulfanyl]-2-({4-[5-methyl-2-(trifluoromethyl)furan-3-yl]-2-(trifluoromethyl)phenoxy}methyl)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H24N4O4/c1-5-17-9-8-10-22(29-25(30)28(4)26-27-29)21(17)15-32-19-13-11-18(12-14-19)24-20(6-2)23(16-33-24)31-7-3/h1,8-14,16H,6-7,15H2,2-4H3
AGDVYXBUNITTJT-UHFFFAOYSA-N
CCOC1=COC(=C1CC)C1=CC=C(OCC2=C(C=CC=C2C#C)N2N=NN(C)C2=O)C=C1
C25H24N4O4
CCOC1=COC(=C1CC)C1=CC=C(OCC2=C(C=CC=C2C#C)N2N=NN(C)C2=O)C=C1
null
1-(2-{[4-(4-ethoxy-3-ethylfuran-2-yl)phenoxy]methyl}-3-ethynylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C62H42N2/c1-2-20-50-42-58(48-35-39-52(40-36-48)64(61-31-13-23-45-17-5-9-27-55(45)61)62-32-14-24-46-18-6-10-28-56(46)62)57(41-49(50)19-1)47-33-37-51(38-34-47)63(59-29-11-21-43-15-3-7-25-53(43)59)60-30-12-22-44-16-4-8-26-54(44)60/h1-42H
AGDYSPYRTQQJEF-UHFFFAOYSA-N
C1=CC2=C(C=C1)C=C(C1=CC=C(C=C1)N(C1=CC=CC3=C1C=CC=C3)C1=CC=CC3=C1C=CC=C3)C(=C2)C1=CC=C(C=C1)N(C1=CC=CC2=C1C=CC=C2)C1=CC=CC2=C1C=CC=C2
C62H42N2
null
null
N-[4-(3-{4-[bis(naphthalen-1-yl)amino]phenyl}naphthalen-2-yl)phenyl]-N-(naphthalen-1-yl)naphthalen-1-amine
null
null
null
InChI=1S/C21H20BrN3O3S/c1-2-29(27)9-8-28-21(26)11-18(20-14-25-7-6-16(20)12-23)19(13-24)15-4-3-5-17(22)10-15/h3-7,10,14,18-19H,2,8-9,11H2,1H3/t18-,19+,29?/m1/s1
AGEFNKXXAJNUDE-MIBLMIDESA-N
CC[S](=O)CCOC(=O)C[C@H]([C@@H](C#N)C1=CC(Br)=CC=C1)C1=CN=CC=C1C#N
C21H20BrN3O3S
null
null
2-(ethanesulfinyl)ethyl (3R,4R)-4-(3-bromophenyl)-4-cyano-3-(4-cyanopyridin-3-yl)butanoate
null
null
null
InChI=1S/C19H16ClNO6S/c1-11-7-16(20)15(8-14(11)12-3-5-13(27-2)6-4-12)19(21(24)25)17(22)9-28(26)10-18(19)23/h3-8H,9-10H2,1-2H3
AGEFPMIKSIZUCY-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1=C(C)C=C(Cl)C(=C1)C1(C(=O)C[S](=O)CC1=O)[N](=O)=O
C19H16ClNO6S
null
null
4-{4-chloro-4'-methoxy-6-methyl-[1,1'-biphenyl]-3-yl}-4-nitro-1λ⁴-thiane-1,3,5-trione
null
null
null
InChI=1S/C18H16O5/c1-20-12-6-4-5-11(9-12)16-10-14(19)13-7-8-15(21-2)18(22-3)17(13)23-16/h4-10H,1-3H3
AGEHIUWIZSUQNG-UHFFFAOYSA-N
COC1=CC=CC(=C1)C1=CC(=O)C2=CC=C(OC)C(OC)=C2O1
C18H16O5
COC1=C(C2=C(C=C1)C(=O)C=C(O2)C3=CC(=CC=C3)OC)OC
7,8-dimethoxy-2-(3-methoxyphenyl)chromen-4-one
7,8-dimethoxy-2-(3-methoxyphenyl)-4H-chromen-4-one
{"alternativeParents":["CHEMONTID:0002592","CHEMONTID:0002595","CHEMONTID:0001615","CHEMONTID:0000144","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000481","CHEMONTID:0000128","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002593","...
null
null
InChI=1S/C18H12F4N6O4S/c1-2-33(31,32)13-6-5-12(11-4-3-9(19)8-23-11)28(30)16(13)27-17(29)10-7-14(18(20,21)22)24-25-15(10)26-27/h3-8H,2H2,1H3,(H,25,26)
AGEHUUSDAJCEPP-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N2NC3=NN=C(C=C3C2=O)C(F)(F)F)[N](=O)=C(C=C1)C1=CC=C(F)C=N1
C18H12F4N6O4S
null
null
5-(ethanesulfonyl)-5'-fluoro-6-[3-oxo-5-(trifluoromethyl)-1H,2H,3H-pyrazolo[3,4-c]pyridazin-2-yl]-1λ⁵-[2,2'-bipyridin]-1-one
null
null
null
InChI=1S/C12H10S2.C6H3N3O7/c1-8-6-12-10(7-13-8)9-4-2-3-5-11(9)14-12;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2-6H,7H2,1H3;1-2,10H
AGEHZOVFMKXMBY-UHFFFAOYSA-N
CC1=CC2=C(CS1)C1=CC=CC=C1S2.OC1=C(C=C(C=C1[N](=O)=O)[N](=O)=O)[N](=O)=O
C18H13N3O7S2
null
null
2,4,6-trinitrophenol; 5-methyl-4,8-dithiatricyclo[7.4.0.0²,⁷]trideca-1(13),2(7),5,9,11-pentaene
null
null
null
InChI=1S/C15H19NO2/c1-3-4-10-16(15(18)11-13(2)17)12-14-8-6-5-7-9-14/h3,5-9H,1,4,10-12H2,2H3
AGELEFHXBFSGJP-UHFFFAOYSA-N
CC(=O)CC(=O)N(CCC=C)CC1=CC=CC=C1
C15H19NO2
CC(=O)CC(=O)N(CCC=C)CC1=CC=CC=C1
N-benzyl-N-but-3-enyl-3-oxobutanamide
N-benzyl-N-(but-3-en-1-yl)-3-oxobutanamide
{"alternativeParents":["CHEMONTID:0002279","CHEMONTID:0000133","CHEMONTID:0001664","CHEMONTID:0000118","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001096","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":...
null
null
InChI=1S/C36H38N8O4/c1-47-35(46)33-40-31(22-10-8-11-23(17-22)34-42-43-36(37)48-34)32(41-33)29(45)18-30-38-19-25(20-39-30)28-16-7-2-9-24(28)21-44(26-12-3-4-13-26)27-14-5-6-15-27/h2,7-11,16-17,19-20,26-27H,3-6,12-15,18,21H2,1H3,(H2,37,43)(H,40,41)
AGELUMIAQMLXHH-UHFFFAOYSA-N
COC(=O)C1=NC(C(=O)CC2=NC=C(C=N2)C2=C(CN(C3CCCC3)C3CCCC3)C=CC=C2)=C(N1)C1=CC(=CC=C1)C1=NN=C(N)O1
C36H38N8O4
COC(=O)C1=NC(C(=O)CC2=NC=C(C=N2)C2=C(CN(C3CCCC3)C3CCCC3)C=CC=C2)=C(N1)C1=CC(=CC=C1)C1=NN=C(N)O1
null
methyl 5-[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-4-[2-(5-{2-[(dicyclopentylamino)methyl]phenyl}pyrimidin-2-yl)acetyl]-1H-imidazole-2-carboxylate
null
null
null
InChI=1S/C16H16O/c1-17-14-9-6-13(7-10-14)16-11-8-12-4-2-3-5-15(12)16/h2-7,9-10,16H,8,11H2,1H3
AGEMRMUQTABLGA-UHFFFAOYSA-N
COC1=CC=C(C=C1)C2CCC3=CC=CC=C23
C16H16O
COC1=CC=C(C=C1)C2CCC3=CC=CC=C23
1-(4-methoxyphenyl)-2,3-dihydro-1H-indene
1-(4-methoxyphenyl)-2,3-dihydro-1H-indene
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000027","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic compounds","substituents":["Indane","Phenoxy compound","Methox...
null
null
InChI=1S/C23H39N2O4P/c1-5-8-9-10-11-12-16-19-21-22(30(27,28-6-2)29-7-3)23(26)25(24(21)4)20-17-14-13-15-18-20/h13-15,17-18,21-22H,5-12,16,19H2,1-4H3/t21-,22-/m1/s1
AGENBTGDANOCMJ-FGZHOGPDSA-N
CCCCCCCCC[C@@H]1[C@H](C(=O)N(N1C)C1=CC=CC=C1)[P](=O)(OCC)OCC
C23H39N2O4P
null
null
diethyl [(4R,5R)-1-methyl-5-nonyl-3-oxo-2-phenylpyrazolidin-4-yl]phosphonate
null
null
null
InChI=1S/C25H27ClN6O2/c1-30(2)13-14-31(3)24(33)22-16-20(11-12-27-22)34-19-9-10-23-21(15-19)29-25(32(23)4)28-18-7-5-17(26)6-8-18/h5-12,15-16H,13-14H2,1-4H3,(H,28,29)
AGERVUPFYRWBGC-UHFFFAOYSA-N
CN(C)CCN(C)C(=O)C1=CC(OC2=CC=C3N(C)C(NC4=CC=C(Cl)C=C4)=NC3=C2)=CC=N1
C25H27ClN6O2
CN1C2=C(C=C(C=C2)OC3=CC(=NC=C3)C(=O)N(C)CCN(C)C)N=C1NC4=CC=C(C=C4)Cl
4-[2-(4-chloroanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-(dimethylamino)ethyl]-N-methylpyridine-2-carboxamide
4-({2-[(4-chlorophenyl)amino]-1-methyl-1H-1,3-benzodiazol-5-yl}oxy)-N-[2-(dimethylamino)ethyl]-N-methylpyridine-2-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001326","CHEMONTID:0000294","CHEMONTID:0004817","CHEMONTID:0002341","CHEMONTID:0000284","CHEMONTID:0001099","CHEMONTID:0001225","CHEMONTID:0001030","CHEMONTID:0002311","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0000347","CHEMONTID:000...
{"us":9}
null
InChI=1S/C18H25N3O4/c1-18(2,3)25-17(23)21-12-10-20(11-13-21)15-7-5-4-6-14(15)8-9-16(22)19-24/h4-9,24H,10-13H2,1-3H3,(H,19,22)/b9-8+
AGEWYKSPXVDTDP-CMDGGOBGSA-N
CC(C)(C)OC(=O)N1CCN(CC1)C2=CC=CC=C2/C=C/C(=O)NO
C18H25N3O4
CC(C)(C)OC(=O)N1CCN(CC1)C2=CC=CC=C2C=CC(=O)NO
tert-butyl 4-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate
tert-butyl 4-{2-[(1E)-2-(hydroxycarbamoyl)eth-1-en-1-yl]phenyl}piperazine-1-carboxylate
null
{"wo":1,"us":1}
null
InChI=1S/C13H12N4O2S2/c1-7-3-4-10(21-7)12-9(5-11(18)19)8(2)16-17(12)13-15-14-6-20-13/h3-4,6H,5H2,1-2H3,(H,18,19)
AGEXHYXMEDUELS-UHFFFAOYSA-N
CC1=CC=C(S1)C1=C(CC(O)=O)C(C)=NN1C1=NN=CS1
C13H12N4O2S2
null
null
2-[3-methyl-5-(5-methylthiophen-2-yl)-1-(1,3,4-thiadiazol-2-yl)-1H-pyrazol-4-yl]acetic acid
null
null
null
InChI=1S/C61H92N18O18S2/c1-8-31(6)49(61(96)97)79-47(82)23-66-52(87)43(24-80)76-57(92)41(18-35-22-65-28-68-35)74-58(93)42(20-46(63)81)75-55(90)39(16-33-12-10-9-11-13-33)72-56(91)40(17-34-21-64-27-67-34)73-54(89)38(15-30(4)5)71-59(94)44(25-98)77-50(85)32(7)69-53(88)37(14-29(2)3)70-60(95)45(26-99)78-51(86)36(62)19-48(83)8...
AGEXXGHKMFACTC-KFFADJLISA-N
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CC(O)=O)C(O)=O
C61H92N18O18S2
null
null
(2S,3S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-amino-3-carboxypropanamido]-3-sulfanylpropanamido]-4-methylpentanamido]propanamido]-3-sulfanylpropanamido]-4-methylpentanamido]-3-(1H-imidazol-5-yl)propanamido]-3-phenylpropanamido]-3-carbamoylpropanamido]-3-(1H-imidazo...
null
null
null
InChI=1S/C7H7Br/c8-6-7-4-2-1-3-5-7/h1-5H,6H2
AGEZXYOZHKGVCM-UHFFFAOYSA-N
BrCC1=CC=CC=C1
C7H7Br
BrCc1ccccc1
bromomethylbenzene
(bromomethyl)benzene
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001515","CHEMONTID:0004150","CHEMONTID:0001025"],"substituents":["Benzyl bromide","Hydrocarbon derivative","Organobromide","Organohalogen compound","Alkyl halide","Alkyl bromide","Aromatic homomonocyclic compound"],"superclass":"CHEMONTID:0002448","subclass":"CH...
{"de":140,"hk":52,"tw":1121,"pt":4,"hn":11,"dk":4,"lt":6,"hr":3,"hu":12,"ea":99,"us":29972,"eg":3,"il":89,"uy":76,"in":1300,"za":64,"ep":14680,"it":88,"my":1,"es":24,"at":3,"au":2,"ro":1,"nl":294,"no":1491,"rs":27,"be":7,"fi":905,"ru":2,"bg":9,"jp":4897,"fr":24,"nz":104,"br":29,"se":99,"sg":261,"sk":13,"wo":12772,"sm":...
BENZYL BROMIDE
InChI=1S/C18H16ClF3N4O2/c1-12(5-4-8-18(20,21)22)27-16-13(9-26-23-2)6-3-7-15(16)28-17-24-10-14(19)11-25-17/h3,6-7,9-12,23H,8H2,1-2H3
AGFCZILZHCEFAQ-UHFFFAOYSA-N
CNN=CC1=CC=CC(OC2=NC=C(Cl)C=N2)=C1OC(C)C#CCC(F)(F)F
C18H16ClF3N4O2
null
null
5-chloro-2-{3-[(2-methylhydrazin-1-ylidene)methyl]-2-[(6,6,6-trifluorohex-3-yn-2-yl)oxy]phenoxy}pyrimidine
null
null
null
InChI=1S/C41H69N11O16/c1-9-19(6)32(40(66)50-25(14-17(2)3)37(63)49-26(16-28(44)54)38(64)48-24(41(67)68)10-12-27(43)53)52-34(60)21(8)46-36(62)23(11-13-29(55)56)47-39(65)31(18(4)5)51-33(59)20(7)45-35(61)22(42)15-30(57)58/h17-26,31-32H,9-16,42H2,1-8H3,(H2,43,53)(H2,44,54)(H,45,61)(H,46,62)(H,47,65)(H,48,64)(H,49,63)(H,50,6...
AGFGNKVWUMCQOO-FRTYVFIWSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O
C41H69N11O16
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]propanamido]-3-methylbutanamido]-4-carboxybutanamido]propanamido]-3-methylpentanamido]-4-methylpentanamido]-3-carbamoylpropanamido]-4-carbamoylbutanoic acid
null
null
null
InChI=1S/C20H17Cl2F4N3O3/c21-11-7-12(22)9-13(8-11)28-29-18(31)16-15(4-5-27-17(16)30)10-2-1-3-14(6-10)32-20(25,26)19(23)24/h1-3,6-9,15-16,19,28H,4-5H2,(H,27,30)(H,29,31)
AGFGRMIRESFFDS-UHFFFAOYSA-N
FC(F)C(F)(F)OC1=CC=CC(=C1)C1CCNC(=O)C1C(=O)NNC1=CC(Cl)=CC(Cl)=C1
C20H17Cl2F4N3O3
null
null
N'-(3,5-dichlorophenyl)-2-oxo-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]piperidine-3-carbohydrazide
null
null
null
InChI=1S/C9H9ClO/c10-5-7-1-3-8(4-2-7)9-6-11-9/h1-4,9H,5-6H2
AGFIGKPKGDFQPI-UHFFFAOYSA-N
C1C(O1)C2=CC=C(C=C2)CCl
C9H9ClO
C1C(O1)C2=CC=C(C=C2)CCl
2-[4-(chloromethyl)phenyl]oxirane
2-[4-(chloromethyl)phenyl]oxirane
{"alternativeParents":["CHEMONTID:0004140","CHEMONTID:0000159","CHEMONTID:0001167","CHEMONTID:0001516","CHEMONTID:0004150","CHEMONTID:0001026"],"directParent":"CHEMONTID:0003980","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass":"CHEMONTID:0003981...
{"jp":2,"us":2,"wo":1}
null
InChI=1S/C29H25Cl2F6N5O7/c1-4-9-15-18(20-38-24(49-41-20)29(35,36)37)40-42(19-16(30)12-14(13-17(19)31)28(32,33)34)21(15)39-26(45)48-23(22(43)46-5-2)47-25(44)27(3)10-7-6-8-11-27/h12-13,23H,5-8,10-11H2,1-3H3,(H,39,45)
AGFJALSLFZMCQA-UHFFFAOYSA-N
CCOC(=O)C(OC(=O)NC1=C(C#CC)C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C1=NOC(=N1)C(F)(F)F)OC(=O)C1(C)CCCCC1
C29H25Cl2F6N5O7
null
null
ethyl 2-[({1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(prop-1-yn-1-yl)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-pyrazol-5-yl}carbamoyl)oxy]-2-(1-methylcyclohexanecarbonyloxy)acetate
null
null
null
InChI=1S/C22H20F5N5O3S/c1-2-36(34,35)20-18(28-17-8-6-14(12-31(17)20)30-9-3-4-10-30)32-19(33)15-7-5-13(11-16(15)29-32)21(23,24)22(25,26)27/h5-8,11-12,29H,2-4,9-10H2,1H3
AGFKITHLRVDYIP-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(=CN12)N1CCCC1)N1NC2=CC(=CC=C2C1=O)C(F)(F)C(F)(F)F
C22H20F5N5O3S
null
null
2-[3-(ethanesulfonyl)-6-(pyrrolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]-6-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-indazol-3-one
null
null
null
InChI=1S/C15H12Cl2F4N4O/c16-6-2-1-3-7-5(6)4-8(26-7)10(13(20)21)23-15-24-11(17)9(12(18)19)14(22)25-15/h1-3,8,10,12-13H,4H2,(H3,22,23,24,25)
AGFNUQGKJQNFOT-UHFFFAOYSA-N
NC1=C(C(F)F)C(Cl)=NC(NC(C(F)F)C2CC3=C(Cl)C=CC=C3O2)=N1
C15H12Cl2F4N4O
NC1=C(C(F)F)C(Cl)=NC(NC(C(F)F)C2CC3=C(Cl)C=CC=C3O2)=N1
null
6-chloro-N2-[1-(4-chloro-2,3-dihydro-1-benzofuran-2-yl)-2,2-difluoroethyl]-5-(difluoromethyl)pyrimidine-2,4-diamine
null
null
null
InChI=1S/C17H23N5O4/c1-11-10-26-17(2,19-11)6-8-22-14(13-5-7-21(3)20-13)18-9-12(15(22)23)16(24)25-4/h5,7,9,11,19H,6,8,10H2,1-4H3
AGFROWVWEPZSGR-UHFFFAOYSA-N
COC(=O)C1=CN=C(N(CCC2(C)NC(C)CO2)C1=O)C1=NN(C)C=C1
C17H23N5O4
null
null
methyl 1-[2-(2,4-dimethyl-1,3-oxazolidin-2-yl)ethyl]-2-(1-methyl-1H-pyrazol-3-yl)-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C20H12F3N3O3/c1-3-11-4-12(6-16(22)18(11)23)19-15(9-26(25-19)17(27)10-29-2)20(28)13-5-14(21)8-24-7-13/h1,4-9H,10H2,2H3
AGFSOOUGJYIQMF-UHFFFAOYSA-N
COCC(=O)N1C=C(C(=O)C2=CN=CC(F)=C2)C(=N1)C1=CC(C#C)=C(F)C(F)=C1
C20H12F3N3O3
null
null
1-[3-(3-ethynyl-4,5-difluorophenyl)-4-(5-fluoropyridine-3-carbonyl)-1H-pyrazol-1-yl]-2-methoxyethan-1-one
null
null
null
InChI=1S/C26H27FO4S/c1-4-15-19(12(2)32-25(15)13-5-8-17(30-3)16(27)11-13)21-23(28)20-18-9-10-26(31-18,14-6-7-14)22(20)24(21)29/h5,8,11,14,18,20,22,29H,4,6-7,9-10H2,1-3H3
AGFSQIUXPVCRCX-UHFFFAOYSA-N
CCC1=C(SC(C)=C1C1=C(O)C2C(C3CCC2(O3)C2CC2)C1=O)C1=CC(F)=C(OC)C=C1
C26H27FO4S
null
null
7-cyclopropyl-4-[4-ethyl-5-(3-fluoro-4-methoxyphenyl)-2-methylthiophen-3-yl]-5-hydroxy-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C33H32Cl2F3N3O4/c1-3-44-27-18-23(33(36,37)38)11-16-26(27)30-39-28(20-7-12-24(34)13-8-20)29(21-9-14-25(35)15-10-21)41(30)32(43)40-17-5-6-22(19-40)31(42)45-4-2/h7-16,18,22,28-29H,3-6,17,19H2,1-2H3
AGFUSWVFBAPXEM-UHFFFAOYSA-N
CCOC(=O)C1CCCN(C1)C(=O)N1C(C(N=C1C1=C(OCC)C=C(C=C1)C(F)(F)F)C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1
C33H32Cl2F3N3O4
CCOC1=C(C=CC(=C1)C(F)(F)F)C2=NC(C(N2C(=O)N3CCCC(C3)C(=O)OCC)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl
ethyl 1-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperidine-3-carboxylate
ethyl 1-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazole-1-carbonyl]piperidine-3-carboxylate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0002411","CHEMONTID:0002312","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0000079","CHEMONTID:0000517","CHEMONTID:0001238","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:000...
{"jp":1,"wo":1,"ep":1,"ca":1,"us":2}
null
InChI=1S/C20H33B10N3O2/c34-15-2-1-3-16-14(8-9-15)11-32-33-17(16)13-6-4-12(5-7-13)10-31-18(35)20-19-21(20)23(19)24(19)22(19,20)26(20)25(20,21)27(21,23)29(23,24)28(22,24,26)30(25,26,27)29/h4-7,11,14-15,19,21-30,33-34H,1-3,8-10H2,(H,31,35)
AGFYFHFTAIWPAU-UHFFFAOYSA-N
OC1CCCC2=C(NN=CC2CC1)C1=CC=C(CNC(=O)[C]2345[BH]678[BH]9%10%11[BH]%12%13%14[BH]696[BH]%129%12[BH]%13%13%15[BH]%10%14%10[BH]27%11[BH]3%13%10[CH]49%15[BH]586%12)C=C1
C20H33B10N3O2
null
null
N-[(4-{7-hydroxy-2H,4aH,5H,6H,7H,8H,9H,10H-cycloocta[d]pyridazin-1-yl}phenyl)methyl]-1λ⁶,2λ⁶,3λ⁶,4λ⁶,5λ⁶,6λ⁶,7λ⁶,10λ⁶,11λ⁶,12λ⁶-decaboranonadecacyclo[5.4.1.0¹,³.0¹,⁴.0²,⁶.0²,⁷.0²,¹².0³,⁵.0³,⁶.0⁴,⁹.0⁴,¹¹.0⁵,⁸.0⁵,⁹.0⁶,⁸.0⁷,¹⁰.0⁸,¹⁰.0⁹,¹¹.0¹⁰,¹².0¹¹,¹²]dodecane-8-carboxamide
null
null
null
InChI=1S/C23H21N3O2S/c27-14-13-25(16-18-8-3-1-4-9-18)23(28)20-17-26(19-10-5-2-6-11-19)24-22(20)21-12-7-15-29-21/h1-12,15,17,27H,13-14,16H2
AGFZURJKVLBPDF-UHFFFAOYSA-N
C1=CC=C(C=C1)CN(CCO)C(=O)C2=CN(N=C2C3=CC=CS3)C4=CC=CC=C4
C23H21N3O2S
C1=CC=C(C=C1)CN(CCO)C(=O)C2=CN(N=C2C3=CC=CS3)C4=CC=CC=C4
N-benzyl-N-(2-hydroxyethyl)-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
N-benzyl-N-(2-hydroxyethyl)-1-phenyl-3-(thiophen-2-yl)-1H-pyrazole-4-carboxamide
{"alternativeParents":["CHEMONTID:0004206","CHEMONTID:0002279","CHEMONTID:0003890","CHEMONTID:0000097","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0002460","CHEMONTID:0000286","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002019","intermediateNodes":[...
null
null
InChI=1S/C26H41NO4/c1-29-22-17-21(18-23(30-2)26(22)31-3)27-24(19-15-16-19)25(28)20-13-11-9-7-5-4-6-8-10-12-14-20/h17-20,24,27H,4-16H2,1-3H3/t24-/m1/s1
AGGANKBQDNOCLM-XMMPIXPASA-N
COC1=CC(=CC(=C1OC)OC)N[C@H](C2CC2)C(=O)C3CCCCCCCCCCC3
C26H41NO4
COC1=CC(=CC(=C1OC)OC)NC(C2CC2)C(=O)C3CCCCCCCCCCC3
(2R)-1-cyclododecyl-2-cyclopropyl-2-(3,4,5-trimethoxyanilino)ethanone
(2R)-1-cyclododecyl-2-cyclopropyl-2-[(3,4,5-trimethoxyphenyl)amino]ethan-1-one
null
null
null
InChI=1S/C24H21F3N6O4S2/c1-3-38(36)22-20(31-21(35)18-9-8-17(10-19(18)28)39(37)24(25,26)27)32-23-29-11-15(12-33(22)23)14-4-6-16(7-5-14)30-13(2)34/h4-12H,3,28H2,1-2H3,(H,30,34)(H,31,35)
AGGJJZWYAMGVBZ-UHFFFAOYSA-N
CC[S](=O)C1=C(NC(=O)C2=C(N)C=C(C=C2)[S](=O)C(F)(F)F)N=C2N=CC(=CN12)C1=CC=C(NC(C)=O)C=C1
C24H21F3N6O4S2
null
null
2-amino-N-[6-(4-acetamidophenyl)-3-(ethanesulfinyl)imidazo[1,2-a]pyrimidin-2-yl]-4-trifluoromethanesulfinylbenzamide
null
null
null
InChI=1S/C15H9Cl2F3N4O/c1-25-9-2-3-11(10(16)4-9)24-7-23-13(17)12(24)8-5-21-14(22-6-8)15(18,19)20/h2-7H,1H3
AGGJONOWYGOPKW-UHFFFAOYSA-N
COC1=CC(Cl)=C(C=C1)N1C=NC(Cl)=C1C1=CN=C(N=C1)C(F)(F)F
C15H9Cl2F3N4O
null
null
5-[4-chloro-1-(2-chloro-4-methoxyphenyl)-1H-imidazol-5-yl]-2-(trifluoromethyl)pyrimidine
null
null
null
InChI=1S/C21H26N4O4S/c1-15-4-3-5-16(10-15)17-11-19-21(27)22-13-18(25(19)14-17)12-20(26)23-6-8-24(9-7-23)30(2,28)29/h3-5,10-11,14,18H,6-9,12-13H2,1-2H3,(H,22,27)
AGGKIMBBDLVVFZ-UHFFFAOYSA-N
CC1=CC=CC(=C1)C1=CN2C(CC(=O)N3CCN(CC3)[S](C)(=O)=O)CNC(=O)C2=C1
C21H26N4O4S
null
null
4-[2-(4-methanesulfonylpiperazin-1-yl)-2-oxoethyl]-7-(3-methylphenyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-one
null
null
null
InChI=1S/C12H14BrNO/c13-11(9-5-4-6-9)12(15)14-10-7-2-1-3-8-10/h1-3,7-9,11H,4-6H2,(H,14,15)
AGGMZONTOFSPGU-UHFFFAOYSA-N
BrC(C1CCC1)C(=O)NC1=CC=CC=C1
C12H14BrNO
BrC(C1CCC1)C(=O)NC1=CC=CC=C1
null
2-bromo-2-cyclobutyl-N-phenylacetamide
null
null
null
InChI=1S/C37H24N5O2.Pt/c1-3-12-27(13-4-1)41-24-23-39-37(41)26-11-9-16-29(25-26)43-34-20-10-17-30(40-34)35-36-32(21-22-38-35)42(28-14-5-2-6-15-28)31-18-7-8-19-33(31)44-36;/h1-24H;/q-1;+1
AGGNVTDXHGOJCU-UHFFFAOYSA-N
O1C2=CC=CC=C2N(C2=CC=CC=C2)C2=CC=[N]3C(C4=CC=CC5=[N]4[Pt+]33[C-]4=C(O5)C=CC=C4C4=[N]3C=CN4C3=CC=CC=C3)=C12 |c:3,5,11,13,18,23,25,30,34,36,39,42,48,50,t:1,9,16,21,46,52,(4.62,6.67,;3.08,6.67,;2.31,8,;.77,8,;,6.67,;.77,5.33,;2.31,5.33,;3.08,4,;2.31,2.67,;.77,2.67,;,1.33,;.77,,;2.31,,;3.08,1.33,;4.62,4,;5.39,2.67,;6.93,2....
C37H24N5O2Pt
O1C2=CC=CC=C2N(C2=CC=CC=C2)C2=CC=[N]3C(C4=CC=CC5=[N]4[Pt+]33[C-]4=C(O5)C=CC=C4C4=[N]3C=CN4C3=CC=CC=C3)=C12
null
null
null
null
null
InChI=1S/C16H14N6O4.2Cl.Mn/c23-13-7-15(25)21-11-5-2-6-12(18-11)22-16(26)8-14(24)20-10-4-1-3-9(17-10)19-13;;;/h1-6,19-22H,7-8H2;;;/q;2*-1;+2
AGGSKIRHJDUDJD-UHFFFAOYSA-N
[Cl-][Mn++]123([Cl-])[NH]4C(=O)CC(=O)[NH]1C1=NC(=CC=C1)[NH]2C(=O)CC(=O)[NH]3C1=NC4=CC=C1
C16H14Cl2MnN6O4
null
null
null
null
null
null
InChI=1S/C33H36F3N3O4/c1-21(38-31(40)26-17-28(19-37-18-26)42-20-29(35)36)22-5-7-23(8-6-22)30(24-9-11-27(34)12-10-24)25-13-15-39(16-14-25)32(41)43-33(2,3)4/h5-12,17-19,21,29H,13-16,20H2,1-4H3,(H,38,40)/t21-/m1/s1
AGGYHMMALOBUJH-OAQYLSRUSA-N
C[C@H](C1=CC=C(C=C1)C(=C2CCN(CC2)C(=O)OC(C)(C)C)C3=CC=C(C=C3)F)NC(=O)C4=CC(=CN=C4)OCC(F)F
C33H36F3N3O4
CC(C1=CC=C(C=C1)C(=C2CCN(CC2)C(=O)OC(C)(C)C)C3=CC=C(C=C3)F)NC(=O)C4=CC(=CN=C4)OCC(F)F
tert-butyl 4-[[4-[(1R)-1-[[5-(2,2-difluoroethoxy)pyridine-3-carbonyl]amino]ethyl]phenyl]-(4-fluorophenyl)methylidene]piperidine-1-carboxylate
tert-butyl 4-({4-[(1R)-1-{[5-(2,2-difluoroethoxy)pyridin-3-yl]formamido}ethyl]phenyl}(4-fluorophenyl)methylidene)piperidine-1-carboxylate
null
null
null
InChI=1S/C17H19N5O5S/c1-9-5-12(19-20-13-8-18-22(4)17(13)24)15-11(16(9)21(2)3)6-10(7-14(15)23)28(25,26)27/h5-8,13,23H,1-4H3,(H,25,26,27)
AGGZNDQMMCJGFT-UHFFFAOYSA-N
CN(C)C1=C(C)C=C(N=NC2C=NN(C)C2=O)C2=C1C=C(C=C2O)[S](O)(=O)=O
C17H19N5O5S
null
null
8-(dimethylamino)-4-hydroxy-7-methyl-5-[2-(1-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)diazen-1-yl]naphthalene-2-sulfonic acid
null
null
null