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chemical-structure

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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/C23H16BrFN2O4/c24-18-9-2-4-11-20(18)27-21(16-8-1-3-10-19(16)25)26-13-17(22(27)29)23(30)31-15-7-5-6-14(28)12-15/h1-4,8-13H,5-7H2
BHCWKAVMQIJBKY-UHFFFAOYSA-N
FC1=C(C=CC=C1)C1=NC=C(C(=O)OC2=CC(=O)CCC2)C(=O)N1C1=C(Br)C=CC=C1
C23H16BrFN2O4
null
null
3-oxocyclohex-1-en-1-yl 1-(2-bromophenyl)-2-(2-fluorophenyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C77H130N22O24S2/c1-35(2)28-45(78)64(110)92-51(31-56(105)106)69(115)97-59(42(12)100)73(119)94-52(30-44-32-81-34-84-44)75(121)99-25-17-19-53(99)70(116)87-41(11)62(108)88-48(23-27-125-15)67(113)95-58(38(7)8)72(118)98-60(43(13)101)74(120)96-57(37(5)6)71(117)93-50(29-36(3)4)68(114)89-46(20-21-55(103)104)66(112)90-4...
BHCYFZJRIXNIIG-CLFNOHKASA-N
CSCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C77H130N22O24S2
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-carboxypropanamido]-3-hydroxybutanamido]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}propanamido]-4-(methylsulfanyl)butanamido]-3-methylbutanamido]-3-hydroxybutanamido]-3-methyl...
null
null
null
InChI=1S/C30H36N6O3/c1-5-22-25(6-2)35(17-19-10-11-19)31-29(22)21-14-15-28(23(16-21)20-12-13-20)39-18-24-26(8-7-9-27(24)38-4)36-30(37)34(3)32-33-36/h7-9,14-16,19-20H,5-6,10-13,17-18H2,1-4H3
BHCYXNQJTQINLL-UHFFFAOYSA-N
CCC1=C(CC)C(=NN1CC1CC1)C1=CC(C2CC2)=C(OCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)C=C1
C30H36N6O3
null
null
1-[2-({2-cyclopropyl-4-[1-(cyclopropylmethyl)-4,5-diethyl-1H-pyrazol-3-yl]phenoxy}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H9NO4/c22-17-9-5-1-3-7-11(9)19(24)15-13(17)14-16(21-15)20(25)12-8-4-2-6-10(12)18(14)23/h1-8,21H
BHCZAWBMHNLMRV-UHFFFAOYSA-N
O=C1C2=C(C3=C(N2)C(=O)C2=CC=CC=C2C3=O)C(=O)C2=CC=CC=C12
C20H9NO4
O=c1c2ccccc2c(=O)c2c1[nH]c1c(=O)c3ccccc3c(=O)c12
null
12-azapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(13),2(11),4,6,8,15,17,19-octaene-3,10,14,21-tetrone
null
{"us":1}
null
InChI=1S/C33H40ClNO13/c1-18(35(31(41)48-32(4,5)6)17-24(36)22-10-9-11-23(34)16-22)14-21-12-13-25-26(15-21)47-33(46-25,29(39)44-19(2)27(37)42-7)30(40)45-20(3)28(38)43-8/h9-13,15-16,18-20,24,36H,14,17H2,1-8H3
BHDGWRYANPKMHF-UHFFFAOYSA-N
COC(=O)C(C)OC(=O)C1(OC2=CC=C(CC(C)N(CC(O)C3=CC(Cl)=CC=C3)C(=O)OC(C)(C)C)C=C2O1)C(=O)OC(C)C(=O)OC
C33H40ClNO13
COC(=O)C(C)OC(=O)C1(OC2=CC=C(CC(C)N(CC(O)C3=CC(Cl)=CC=C3)C(=O)OC(C)(C)C)C=C2O1)C(=O)OC(C)C(=O)OC
bis(1-methoxy-1-oxopropan-2-yl) 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
methyl 2-[5-(2-{[(tert-butoxy)carbonyl][2-(3-chlorophenyl)-2-hydroxyethyl]amino}propyl)-2-{[(1-methoxy-1-oxopropan-2-yl)oxy]carbonyl}-2H-1,3-benzodioxole-2-carbonyloxy]propanoate
null
{"jp":1}
null
InChI=1S/C12H15AsOS4/c1-3-4-7-14-12-17-13(18-12)15-10-6-5-9(2)8-11(10)16-13/h5-6,8H,3-4,7H2,1-2H3
BHDMLQDGKNNZRR-UHFFFAOYSA-N
CCCCOC1=[S][As+3]2([S-]1)[S-]C1=CC=C(C)C=C1[S-]2
C12H15AsOS4
null
null
null
null
null
null
InChI=1S/C22H19Cl2N5O2/c1-3-14-7-6-10-20(29-22(30)28(2)26-27-29)17(14)13-31-21-11-19(24)16(12-25-21)15-8-4-5-9-18(15)23/h4-12H,3,13H2,1-2H3
BHDNEVJEJDCYFS-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CC(Cl)=C(C=N1)C1=C(Cl)C=CC=C1
C22H19Cl2N5O2
null
null
1-[2-({[4-chloro-5-(2-chlorophenyl)pyridin-2-yl]oxy}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H14FNO3/c19-17-10-8-14(9-11-17)6-7-15(13-20(22)23)12-18(21)16-4-2-1-3-5-16/h1-5,8-11,15H,12-13H2/t15-/m0/s1
BHDNZYCYHHKUTP-HNNXBMFYSA-N
FC1=CC=C(C=C1)C#C[C@@H](CC(=O)C1=CC=CC=C1)C[N](=O)=O
C18H14FNO3
null
null
(3R)-5-(4-fluorophenyl)-3-(nitromethyl)-1-phenylpent-4-yn-1-one
null
null
null
InChI=1S/C25H29N3O5/c1-14-5-10-20(29)15(2)18(14)8-6-16-7-9-19-21(22(16)30)25(32,17-11-26-13-27-12-17)23(33-4)24(31)28(19)3/h6-9,11-15,18,23,30,32H,5,10H2,1-4H3
BHDOCWKTHOQEPW-UHFFFAOYSA-N
COC1C(=O)N(C)C2=CC=C(C=CC3C(C)CCC(=O)C3C)C(O)=C2C1(O)C1=CN=CN=C1
C25H29N3O5
null
null
6-[2-(2,6-dimethyl-3-oxocyclohexyl)ethenyl]-4,5-dihydroxy-3-methoxy-1-methyl-4-(pyrimidin-5-yl)-1,2,3,4-tetrahydroquinolin-2-one
null
null
null
InChI=1S/C14H10BrNO4S/c15-10-5-7-11(8-6-10)20-9-16-14(17)12-3-1-2-4-13(12)21(16,18)19/h1-8H,9H2
BHEAFCTTYYYLIA-UHFFFAOYSA-N
BrC1=CC=C(OCN2C(=O)C3=CC=CC=C3[S]2(=O)=O)C=C1
C14H10BrNO4S
null
null
2-[(4-bromophenoxy)methyl]-2,3-dihydro-1λ⁶,2-benzothiazole-1,1,3-trione
null
null
null
InChI=1S/C23H26ClNS2/c1-16-7-4-10-19(15-16)25-22(27-20-11-5-8-17(20)2)13-14-26-21-12-6-9-18(3)23(21)24/h4,6-7,9-10,12-15,17,20H,5,8,11H2,1-3H3/b14-13+,25-22?
BHEGMRZNQCDENS-WDOVODTPSA-N
CC1CCCC1SC(\C=C\SC1=C(Cl)C(C)=CC=C1)=NC1=CC(C)=CC=C1
C23H26ClNS2
null
null
(2E)-3-[(2-chloro-3-methylphenyl)sulfanyl]-1-[(2-methylcyclopentyl)sulfanyl]-N-(3-methylphenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C16H22ClNO4/c1-15(2,21)9-10-22-13(19)11-5-7-12(8-6-11)18-14(20)16(3,4)17/h5-8,21H,9-10H2,1-4H3,(H,18,20)
BHEGYCBLNWHPOT-UHFFFAOYSA-N
CC(C)(O)CCOC(=O)C1=CC=C(NC(=O)C(C)(C)Cl)C=C1
C16H22ClNO4
null
null
3-hydroxy-3-methylbutyl 4-(2-chloro-2-methylpropanamido)benzoate
null
null
null
InChI=1S/C44H41N3S/c1-3-5-13-32-19-22-34(23-20-32)39-29-30-41(44-43(39)45-48-46-44)40-28-21-33(14-6-4-2)31-42(40)35-24-26-38(27-25-35)47(36-15-9-7-10-16-36)37-17-11-8-12-18-37/h7-12,15-31H,3-6,13-14H2,1-2H3
BHEIZUTYFVQPFW-UHFFFAOYSA-N
CCCCC1=CC=C(C=C1)C1=CC=C(C2=NSN=C12)C1=C(C=C(CCCC)C=C1)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=CC=C1
C44H41N3S
null
null
5'-butyl-2'-[7-(4-butylphenyl)-2,1,3-benzothiadiazol-4-yl]-N,N-diphenyl-[1,1'-biphenyl]-4-amine
null
null
null
InChI=1S/C23H17N3O/c27-23(26-21-14-6-10-18-11-7-15-24-22(18)21)19-12-4-5-13-20(19)25-16-17-8-2-1-3-9-17/h1-16H,(H,26,27)
BHEJITWYAJYZDG-UHFFFAOYSA-N
O=C(NC1=CC=CC2=C1N=CC=C2)C1=C(C=CC=C1)N=CC1=CC=CC=C1
C23H17N3O
O=C(NC1=CC=CC2=C1N=CC=C2)C1=C(C=CC=C1)N=CC1=CC=CC=C1
null
2-[(phenylmethylidene)amino]-N-(quinolin-8-yl)benzamide
null
null
null
InChI=1S/C21H21ClF2N6S2/c22-20-27-12-17(32-20)13-28-29-18(21(23,24)30-10-9-25-14-30)19-26-11-16(31-19)8-7-15-5-3-1-2-4-6-15/h9-12,14-15,28H,1-6,13H2
BHENKQJUNVABTP-UHFFFAOYSA-N
FC(F)(N1C=CN=C1)C(=NNCC1=CN=C(Cl)S1)C1=NC=C(S1)C#CC1CCCCCC1
C21H21ClF2N6S2
null
null
2-chloro-5-[(2-{1-[5-(2-cycloheptylethynyl)-1,3-thiazol-2-yl]-2,2-difluoro-2-(1H-imidazol-1-yl)ethylidene}hydrazin-1-yl)methyl]-1,3-thiazole
null
null
null
InChI=1S/C22H24ClFN4O6S/c1-6-7-16(18(30)34-22(2,3)11-23)33-17(29)13-9-15(14(24)8-12(13)10-25)28-19(31)26(4)21(35)27(5)20(28)32/h8-9,16H,6-7,11H2,1-5H3/t16-/m0/s1
BHEQLNDYDHZNAE-INIZCTEOSA-N
CCC[C@H](OC(=O)C1=C(C=C(F)C(=C1)N1C(=O)N(C)C(=S)N(C)C1=O)C#N)C(=O)OC(C)(C)CCl
C22H24ClFN4O6S
null
null
1-chloro-2-methylpropan-2-yl (2S)-2-[2-cyano-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoyloxy]pentanoate
null
null
null
InChI=1S/C22H12N6.2C13H5FN3.Ir/c1-3-7-19-16(5-1)17-10-9-15(27-14-26-18-6-2-4-8-20(18)27)11-21(17)28(19)22-24-12-23-13-25-22;2*14-13-9(7-15)4-5-10(11(13)8-16)12-3-1-2-6-17-12;/h1-8,10-13H;2*1-4,6H;/q-2;2*-1;+4
BHEXBLNVPHOWJQ-UHFFFAOYSA-N
C12=C(C=C3[C-]([Ir+4]45([C-]6=CC(=C(C(=C6C6=CC=CC=[N]46)C#N)F)C#N)([C-]4=CC(=C(C(=C4C4=CC=CC=[N]54)C#N)F)C#N)[C-]4=NC5=CC=CC=C5N34)=C1)N(C1=NC=NC=N1)C1=CC=CC=C21
C48H22F2IrN12
null
null
null
null
null
null
InChI=1S/C17H20F5NO2S2/c1-14(2,3)25-13(24)15(4,8-11-7-12(9-23)26-10-11)27-6-5-16(18,19)17(20,21)22/h7,10H,5-6,8H2,1-4H3
BHEYSPOMEKPONH-UHFFFAOYSA-N
CC(C)(C)OC(=O)C(C)(CC1=CSC(=C1)C#N)SCCC(F)(F)C(F)(F)F
C17H20F5NO2S2
null
null
tert-butyl 3-(5-cyanothiophen-3-yl)-2-methyl-2-[(3,3,4,4,4-pentafluorobutyl)sulfanyl]propanoate
null
null
null
InChI=1S/C12H18N2OS/c1-9(2)5-7-16-12-4-6-13-8-11(12)14-10(3)15/h4,6,8-9H,5,7H2,1-3H3,(H,14,15)
BHFGBZIBOSKAOF-UHFFFAOYSA-N
CC(C)CCSC1=CC=NC=C1NC(C)=O
C12H18N2OS
null
null
N-{4-[(3-methylbutyl)sulfanyl]pyridin-3-yl}acetamide
null
null
null
InChI=1S/C14H12N2S/c1-2-5-11(6-3-1)13-10-16-14(17-13)12-7-4-8-15-9-12/h1-9,13H,10H2
BHFKVXOQANUCCI-UHFFFAOYSA-N
C1N=C(SC1C1=CC=CC=C1)C1=CN=CC=C1
C14H12N2S
null
null
3-(5-phenyl-4,5-dihydro-1,3-thiazol-2-yl)pyridine
null
null
null
InChI=1S/C24H24BrF3N6O2S/c1-5-13-10-19(16(25)11-14(13)20-21(22(27)28)29-32(3)23(20)36-6-2)37-12-15-17(26)8-7-9-18(15)34-24(35)33(4)30-31-34/h7-11,22H,5-6,12H2,1-4H3
BHFNHPKUTBMQJS-UHFFFAOYSA-N
CCOC1=C(C(=NN1C)C(F)F)C1=C(CC)C=C(SCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C(Br)=C1
C24H24BrF3N6O2S
CCOC1=C(C(=NN1C)C(F)F)C1=C(CC)C=C(SCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C(Br)=C1
null
1-{2-[({2-bromo-4-[3-(difluoromethyl)-5-ethoxy-1-methyl-1H-pyrazol-4-yl]-5-ethylphenyl}sulfanyl)methyl]-3-fluorophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H20N4O4/c1-3-30-26-22(23(28)29-2)27-20-14-16(12-13-17(20)15-24-27)19-10-7-11-21(25-19)31-18-8-5-4-6-9-18/h4-15H,3H2,1-2H3/b26-22+
BHFOQNAODQZYLS-XTCLZLMSSA-N
CCO\N=C(\N1N=CC2=CC=C(C=C12)C1=CC=CC(OC2=CC=CC=C2)=N1)C(=O)OC
C23H20N4O4
null
null
methyl (2E)-2-(ethoxyimino)-2-[6-(6-phenoxypyridin-2-yl)-1H-indazol-1-yl]acetate
null
null
null
InChI=1S/2C3H8O3S.Ca/c2*1-3(2)7(4,5)6;/h2*3H,1-2H3,(H,4,5,6);
BHFPBIYATHPMRA-UHFFFAOYSA-N
CC(C)[S](O)(=O)=O.CC(C)[S](O)(=O)=O.[Ca]
C6H16CaO6S2
null
null
bis(propane-2-sulfonic acid) calcium
null
null
null
InChI=1S/C20H27N2O12P.ClH/c1-31-18(27)19(34-20(28)22-14(16(24)25)8-9-35(2,29)30)33-17(26)13(21)10-15(23)32-11-12-6-4-3-5-7-12;/h3-7,13-14,19H,8-11,21H2,1-2H3,(H,22,28)(H,24,25)(H,29,30);1H/t13-,14?,19?;/m0./s1
BHFXVHMEHLESOC-JVJLXICDSA-N
Cl.COC(=O)C(OC(=O)NC(CC[P](C)(O)=O)C(O)=O)OC(=O)[C@@H](N)CC(=O)OCC1=CC=CC=C1
C20H28ClN2O12P
null
null
2-{[(1-{[(2S)-2-amino-4-(benzyloxy)-4-oxobutanoyl]oxy}-2-methoxy-2-oxoethoxy)carbonyl]amino}-4-[hydroxy(methyl)phosphoryl]butanoic acid hydrochloride
null
null
null
InChI=1S/C23H18Cl3F3N2O6S/c1-38(34,35)31-9-15-20(37-22(33)36-11-12-5-3-2-4-6-12)18(17-13(24)7-8-14(25)19(17)26)21(32)30(15)10-16(31)23(27,28)29/h2-8,15-16H,9-11H2,1H3
BHFZOWKRSXGPFE-UHFFFAOYSA-N
C[S](=O)(=O)N1CC2N(CC1C(F)(F)F)C(=O)C(=C2OC(=O)OCC1=CC=CC=C1)C1=C(Cl)C(Cl)=CC=C1Cl
C23H18Cl3F3N2O6S
null
null
benzyl 2-methanesulfonyl-6-oxo-7-(2,3,6-trichlorophenyl)-3-(trifluoromethyl)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-8-yl carbonate
null
null
null
InChI=1S/C21H25N7O2S2/c1-27-19-16(31-12-22-19)15(26-27)13-3-8-28(9-4-13)20-23-14-5-10-32(30)17(14)18(24-20)25-21(11-29)6-2-7-21/h3,12,29H,2,4-11H2,1H3,(H,23,24,25)/t32-/m1/s1
BHGAESBVUJVVKG-JGCGQSQUSA-N
CN1N=C(C2=C1N=CS2)C1=CCN(CC1)C1=NC(NC2(CO)CCC2)=C2C(CC[S@]2=O)=N1
C21H25N7O2S2
CN1N=C(C2=C1N=CS2)C1=CCN(CC1)C1=NC(NC2(CO)CCC2)=C2C(CCS2=O)=N1
null
(5R)-4-{[1-(hydroxymethyl)cyclobutyl]amino}-2-(4-{1-methyl-1H-pyrazolo[3,4-d][1,3]thiazol-3-yl}-1,2,3,6-tetrahydropyridin-1-yl)-6H,7H-5λ⁴-thieno[3,2-d]pyrimidin-5-one
null
null
null
InChI=1S/C27H30ClF4N3O5S2/c1-26(2,3)42(5,6)11-10-39-23(37)15-40-24-19(8-7-9-33-24)41-20-13-18(17(29)12-16(20)28)35-22(36)14-21(27(30,31)32)34(4)25(35)38/h7-9,12-14H,10-11,15H2,1-6H3
BHGBVPIEUHJAPS-UHFFFAOYSA-N
CN1C(=O)N(C(=O)C=C1C(F)(F)F)C1=CC(SC2=C(OCC(=O)OCC[S](C)(C)C(C)(C)C)N=CC=C2)=C(Cl)C=C1F
C27H30ClF4N3O5S2
null
null
2-(tert-butyldimethyl-λ⁴-sulfanyl)ethyl 2-{[3-({2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenyl}sulfanyl)pyridin-2-yl]oxy}acetate
null
null
null
InChI=1S/C30H38N2/c1-18(2)25-14-10-12-21(6)28(25)31-30(27-23(8)16-20(5)17-24(27)9)32-29-22(7)13-11-15-26(29)19(3)4/h10-19H,1-9H3,(H,31,32)
BHGDJGJUHFIQKR-UHFFFAOYSA-N
CC1=C(C(=CC=C1)C(C)C)NC(=NC2=C(C=CC=C2C(C)C)C)C3=C(C=C(C=C3C)C)C
C30H38N2
CC1=C(C(=CC=C1)C(C)C)NC(=NC2=C(C=CC=C2C(C)C)C)C3=C(C=C(C=C3C)C)C
2,4,6-trimethyl-N,N'-bis(2-methyl-6-propan-2-ylphenyl)benzenecarboximidamide
2,4,6-trimethyl-N,N'-bis[2-methyl-6-(propan-2-yl)phenyl]benzene-1-carboximidamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002811","CHEMONTID:0001091","CHEMONTID:0003633","CHEMONTID:0001045","CHEMONTID:0004150"],"substituents":["Phenylpropane","Cumene","Toluene","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Carboxylic acid amidine","Amidine","Organic ...
{"wo":1,"us":2}
null
InChI=1S/C18H14BrFN2O2/c1-12-5-4-6-13(18(19)23)14(12)11-24-17-9-10-22(21-17)16-8-3-2-7-15(16)20/h2-10H,11H2,1H3
BHGFRULDIGLOLW-UHFFFAOYSA-N
CC1=CC=CC(C(Br)=O)=C1COC1=NN(C=C1)C1=C(F)C=CC=C1
C18H14BrFN2O2
null
null
2-({[1-(2-fluorophenyl)-1H-pyrazol-3-yl]oxy}methyl)-3-methylbenzoyl bromide
null
null
null
InChI=1S/C54H84N2O15/c1-32-18-14-13-15-19-33(2)44(65-9)30-40-23-21-38(7)54(64,71-40)50(60)51(61)56-25-17-16-20-41(56)52(62)69-45(31-42(57)34(3)27-37(6)48(59)49(67-11)47(58)36(5)26-32)35(4)28-39-22-24-43(46(29-39)66-10)70-53(63)55(8)68-12/h13-15,18-19,27,32,34-36,38-41,43-46,48-49,59,64H,16-17,20-26,28-31H2,1-12H3/b15-1...
BHGHZFAGDKIPAL-KGIKVPNRSA-N
[H]/C1=C(/[H])\C(\[H])=C(C)\[C@]([H])(C[C@]2([H])CC[C@@]([H])(C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@@]2([H])C(=O)O[C@@]([H])(CC(=O)[C@]([H])(C)\C([H])=C(C)/[C@@]([H])(O)[C@@]([H])(OC)C(=O)[C@]([H])(C)C[C@]([H])(C)/C([H])=C\1/[H])[C@]([H])(C)C[C@]1([H])CC[C@@]([H])(OC(=O)N(C)OC)[C@@]([H])(C1)OC)OC
C54H84N2O15
null
null
(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16Z,18R,19R,21R,23S,24Z,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl N-methoxy-N-methylcarbamate
null
null
null
InChI=1S/C24H24ClFN4O5/c1-13(2)34-20-8-6-7-19(30-24(31)29(4)27-28-30)16(20)12-33-21-9-14(3)15(10-17(21)25)23-18(26)11-22(32-5)35-23/h6-11,13H,12H2,1-5H3
BHGIEPCAIPOVMP-UHFFFAOYSA-N
COC1=CC(F)=C(O1)C1=CC(Cl)=C(OCC2=C(C=CC=C2OC(C)C)N2N=NN(C)C2=O)C=C1C
C24H24ClFN4O5
null
null
1-(2-{[2-chloro-4-(3-fluoro-5-methoxyfuran-2-yl)-5-methylphenoxy]methyl}-3-(propan-2-yloxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H26BrClN2O5/c1-13-8-14(22)16(15(23)9-13)17-18(26)21(4-6-24(28-3)7-5-21)25(19(17)27)30-12-20(2)10-29-11-20/h8-9,26H,4-7,10-12H2,1-3H3
BHGISJCQMAIVLU-UHFFFAOYSA-N
CON1CCC2(CC1)N(OCC1(C)COC1)C(=O)C(=C2O)C1=C(Br)C=C(C)C=C1Cl
C21H26BrClN2O5
null
null
3-(2-bromo-6-chloro-4-methylphenyl)-4-hydroxy-8-methoxy-1-[(3-methyloxetan-3-yl)methoxy]-1,8-diazaspiro[4.5]dec-3-en-2-one
null
null
null
InChI=1S/C16H14Cl2F4N2O3/c1-2-3-4-5-12(25)26-15(17,18)10-8-9(6-7-11(10)19)13-23-14(27-24-13)16(20,21)22/h6-8H,2-5H2,1H3
BHGLPLZLYAWVCY-UHFFFAOYSA-N
CCCCCC(=O)OC(Cl)(Cl)C1=C(F)C=CC(=C1)C1=NOC(=N1)C(F)(F)F
C16H14Cl2F4N2O3
null
null
dichloro({2-fluoro-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl})methyl hexanoate
null
null
null
InChI=1S/C18H10BrF4N7O2/c1-29-18(31)30(28-27-29)12-4-2-3-10(20)9(12)6-32-17-25-7-24-16(26-17)8-5-11(21)13(19)15(23)14(8)22/h2-5,7H,6H2,1H3
BHGREOSBOUJIJA-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC=NC(=N2)C2=C(F)C(F)=C(Br)C(F)=C2)C(F)=CC=C1
C18H10BrF4N7O2
null
null
1-[2-({[4-(4-bromo-2,3,5-trifluorophenyl)-1,3,5-triazin-2-yl]oxy}methyl)-3-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C29H27N3O4S/c1-35-28(34)26-25(31-29(37-2)32-27(33)22-11-7-4-8-12-22)23(18-30-26)17-20-13-15-24(16-14-20)36-19-21-9-5-3-6-10-21/h3-16,18,30H,17,19H2,1-2H3,(H,31,32,33)
BHGRXCHNMSENMR-UHFFFAOYSA-N
COC(=O)C1=C(C(=CN1)CC2=CC=C(C=C2)OCC3=CC=CC=C3)N=C(NC(=O)C4=CC=CC=C4)SC
C29H27N3O4S
COC(=O)C1=C(C(=CN1)CC2=CC=C(C=C2)OCC3=CC=CC=C3)N=C(NC(=O)C4=CC=CC=C4)SC
methyl 3-[[benzamido(methylsulfanyl)methylidene]amino]-4-[(4-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate
methyl 4-{[4-(benzyloxy)phenyl]methyl}-3-{[(methylsulfanyl)(phenylformamido)methylidene]amino}-1H-pyrrole-2-carboxylate
{"alternativeParents":["CHEMONTID:0002554","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000321","CHEMONTID:0000128","CHEMONTID:0002257","CHEMONTID:0003890","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0001232","CHEMONTID:0003260","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:000394...
null
null
InChI=1S/C26H22BrClN2O5/c27-19-5-10-22-23(13-19)26(18-3-6-20(28)7-4-18,35-16-25(15-31)11-12-25)29(24(22)32)14-17-1-8-21(9-2-17)30(33)34/h1-10,13,31H,11-12,14-16H2
BHGUKCNSTKOKTI-UHFFFAOYSA-N
C1CC1(CO)COC2(C3=C(C=CC(=C3)Br)C(=O)N2CC4=CC=C(C=C4)[N+](=O)[O-])C5=CC=C(C=C5)Cl
C26H22BrClN2O5
C1CC1(CO)COC2(C3=C(C=CC(=C3)Br)C(=O)N2CC4=CC=C(C=C4)[N+](=O)[O-])C5=CC=C(C=C5)Cl
5-bromo-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one
5-bromo-3-(4-chlorophenyl)-3-{[1-(hydroxymethyl)cyclopropyl]methoxy}-2-[(4-nitrophenyl)methyl]-2,3-dihydro-1H-isoindol-1-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002542","CHEMONTID:0000127","CHEMONTID:0000036","CHEMONTID:0004612","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0001029","CHEMONTID:0001664","CHEMONTID:0000160","CHEMONTID:0002452","CHEMONTID:0000347","CHEMONTID:0001508","CHEMONTID:0003633","CHEMONTID:000...
{"ca":1,"us":5}
null
InChI=1S/C19H22N4O3/c1-5-16(24)26-18-13(3)12(2)17(25)23(18)19-20-15(22(4)21-19)11-14-9-7-6-8-10-14/h6-10,18H,5,11H2,1-4H3
BHGXWJFIPWZXLU-UHFFFAOYSA-N
CCC(=O)OC1N(C2=NN(C)C(CC3=CC=CC=C3)=N2)C(=O)C(C)=C1C
C19H22N4O3
null
null
1-(5-benzyl-1-methyl-1H-1,2,4-triazol-3-yl)-3,4-dimethyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl propanoate
null
null
null
InChI=1S/C30H32F3N3O4/c1-28(15-16-36(27(28)38)19-29(26(37)35-39)13-5-2-6-14-29)21-9-11-22(12-10-21)40-18-20-17-25(30(31,32)33)34-24-8-4-3-7-23(20)24/h3-4,7-12,17,39H,2,5-6,13-16,18-19H2,1H3,(H,35,37)
BHGZBEMWCLNNOE-UHFFFAOYSA-N
CC1(CCN(CC2(CCCCC2)C(=O)NO)C1=O)C1=CC=C(OCC2=CC(=NC3=C2C=CC=C3)C(F)(F)F)C=C1
C30H32F3N3O4
null
null
N-hydroxy-1-{[3-methyl-2-oxo-3-(4-{[2-(trifluoromethyl)quinolin-4-yl]methoxy}phenyl)pyrrolidin-1-yl]methyl}cyclohexane-1-carboxamide
null
null
null
InChI=1S/C23H18ClN5O2S/c1-14-4-3-7-28-21(14)29(12-17-10-25-13-32-17)23(31)20(22(28)30)18-8-15(5-6-19(18)24)16-9-26-27(2)11-16/h3-11,13H,12H2,1-2H3
BHGZFXGARXGSKT-UHFFFAOYSA-N
CN1C=C(C=N1)C1=CC=C(Cl)C(=C1)[C-]1C(=O)N2C=CC=C(C)C2=[N+](CC2=CN=CS2)C1=O
C23H18ClN5O2S
null
null
3-[2-chloro-5-(1-methyl-1H-pyrazol-4-yl)phenyl]-9-methyl-2,4-dioxo-1-[(1,3-thiazol-5-yl)methyl]-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide
null
null
null
InChI=1S/C25H25NOS2/c1-3-11-23(27)29-25(28-2)24-19-14-7-9-16-21(19)26(18-12-5-4-6-13-18)22-17-10-8-15-20(22)24/h4-10,12-17,23,27H,3,11H2,1-2H3
BHHAUYGQCZXZRW-UHFFFAOYSA-N
CCCC(O)SC(SC)=C1C2=CC=CC=C2N(C2=CC=CC=C2)C2=CC=CC=C12
C25H25NOS2
null
null
1-{[(methylsulfanyl)(10-phenyl-9,10-dihydroacridin-9-ylidene)methyl]sulfanyl}butan-1-ol
null
null
null
InChI=1S/C62H38N2OS/c1-37-18-5-13-29-50(37)63(52-31-17-26-43-42-23-9-15-32-53(42)65-60(43)52)39-34-35-44-49(36-39)62(47-27-11-6-21-40(47)41-22-7-12-28-48(41)62)58-55(44)56-46-25-10-16-33-54(46)66-61(56)57-45-24-8-14-30-51(45)64(59(57)58)38-19-3-2-4-20-38/h2-36H,1H3
BHHBGVLOLJYRQA-UHFFFAOYSA-N
CC1=C(C=CC=C1)N(C1=CC=C2C(=C1)C1(C3=CC=CC=C3C3=CC=CC=C13)C1=C3N(C4=CC=CC=C4C3=C3SC4=CC=CC=C4C3=C21)C1=CC=CC=C1)C1=C2OC3=CC=CC=C3C2=CC=C1
C62H38N2OS
null
null
N-(2-methylphenyl)-N-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-18'-phenyl-9'-thia-18'-azaspiro[fluorene-9,21'-heptacyclo[18.7.0.0²,¹⁰.0³,⁸.0¹¹,¹⁹.0¹²,¹⁷.0²²,²⁷]heptacosane]-1',3',5',7',10',12',14',16',19',22',24',26'-dodecaen-24'-amine
null
null
null
InChI=1S/C35H31F2NO4/c1-4-9-24-18-22(2)31(23(3)19-24)32-29(39)20-35(21-30(32)42-34(41)26-11-6-8-13-28(26)37)14-16-38(17-15-35)33(40)25-10-5-7-12-27(25)36/h5-8,10-13,18-19H,14-17,20-21H2,1-3H3
BHHBPINQLRZJJH-UHFFFAOYSA-N
CC#CC1=CC(=C(C(=C1)C)C2=C(CC3(CCN(CC3)C(=O)C4=CC=CC=C4F)CC2=O)OC(=O)C5=CC=CC=C5F)C
C35H31F2NO4
CC#CC1=CC(=C(C(=C1)C)C2=C(CC3(CCN(CC3)C(=O)C4=CC=CC=C4F)CC2=O)OC(=O)C5=CC=CC=C5F)C
[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-fluorobenzoyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] 2-fluorobenzoate
9-[2,6-dimethyl-4-(prop-1-yn-1-yl)phenyl]-3-(2-fluorobenzoyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl 2-fluorobenzoate
null
null
null
InChI=1S/C24H19F6N5O3/c1-14(36)35-22(2,15-6-4-3-5-7-15)38-19(32-35)13-34-21(37)18(20(33-34)24(28,29)30)12-31-17-10-8-16(9-11-17)23(25,26)27/h3-12,18H,13H2,1-2H3
BHHCQSVNDMQOIF-UHFFFAOYSA-N
CC(=O)N1N=C(CN2N=C(C(C=NC3=CC=C(C=C3)C(F)(F)F)C2=O)C(F)(F)F)OC1(C)C1=CC=CC=C1
C24H19F6N5O3
CC(=O)N1N=C(CN2N=C(C(C=NC3=CC=C(C=C3)C(F)(F)F)C2=O)C(F)(F)F)OC1(C)C1=CC=CC=C1
null
1-[(4-acetyl-5-methyl-5-phenyl-4,5-dihydro-1,3,4-oxadiazol-2-yl)methyl]-3-(trifluoromethyl)-4-({[4-(trifluoromethyl)phenyl]imino}methyl)-4,5-dihydro-1H-pyrazol-5-one
null
null
null
InChI=1S/C18H13F3N4O5/c1-24-17(30-18(20)21)15(25(27)28)14(23-24)13-12(19)7-11(8-26)16(22-13)29-9-10-5-3-2-4-6-10/h2-8,18H,9H2,1H3
BHHGKGNYHKFLPH-UHFFFAOYSA-N
CN1N=C(C(=C1OC(F)F)[N](=O)=O)C1=C(F)C=C(C=O)C(OCC2=CC=CC=C2)=N1
C18H13F3N4O5
null
null
2-(benzyloxy)-6-[5-(difluoromethoxy)-1-methyl-4-nitro-1H-pyrazol-3-yl]-5-fluoropyridine-3-carbaldehyde
null
null
null
InChI=1S/C52H39N3S/c1-52(2,3)43-18-12-20-45-49(43)48-42-17-11-22-47-50(42)55(44-19-9-10-21-46(44)56-47)51(48)54(45)40-31-29-39(30-32-40)53(41-28-25-35-15-7-8-16-37(35)33-41)38-26-23-36(24-27-38)34-13-5-4-6-14-34/h4-33H,1-3H3
BHHHOSRFJMXHOM-UHFFFAOYSA-N
CC(C)(C)C1=C2C(=CC=C1)N(C1=C2C2=CC=CC3=C2N1C1=CC=CC=C1S3)C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC2=C(C=CC=C2)C=C1
C52H39N3S
null
null
N-(4-{16-tert-butyl-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-21-yl}phenyl)-N-(naphthalen-2-yl)-[1,1'-biphenyl]-4-amine
null
null
null
InChI=1S/C78H97N17O23S3/c1-37(2)23-52(69(108)93-59(33-96)76(115)95-61(36-121)78(117)118)87-73(112)56(27-41-32-83-49-14-8-5-11-45(41)49)91-77(116)60(35-120)94-75(114)58(29-65(103)104)92-70(109)53(24-38-15-17-42(97)18-16-38)88-68(107)51(20-22-63(99)100)85-71(110)54(25-39-30-81-47-12-6-3-9-43(39)47)89-67(106)50(19-21-62(8...
BHHIBDDYUJXRAA-UJNNDDRNSA-N
CC(C)C[C@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CS)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(O)=O
C78H97N17O23S3
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-amino-3-sulfanylpropanamido]-3-carboxypropanamido]-3-(1H-indol-3-yl)propanamido]-4-carbamoylbutanamido]-3-(1H-indol-3-yl)propanamido]-4-{[(1S)-1-{[(1S)-2-carboxy-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-3-m...
null
null
null
InChI=1S/C19H17ClF5NOS/c1-3-11(2)12-4-6-13(7-5-12)17(21)18(22)16-14(20)8-26-9-15(16)28(27)10-19(23,24)25/h4-9,11H,3,10H2,1-2H3
BHHPYLXSNMRUBJ-UHFFFAOYSA-N
CCC(C)C1=CC=C(C=C1)C(F)=C(F)C1=C(Cl)C=NC=C1[S](=O)CC(F)(F)F
C19H17ClF5NOS
null
null
4-{2-[4-(butan-2-yl)phenyl]-1,2-difluoroethenyl}-3-chloro-5-(2,2,2-trifluoroethanesulfinyl)pyridine
null
null
null
InChI=1S/C6H12N2/c1-4-6(3)8-7-5-2/h5,7H,2,4H2,1,3H3
BHHROUDEBYSQEU-UHFFFAOYSA-N
CCC(C)=NNC=C
C6H12N2
null
null
1-(butan-2-ylidene)-2-ethenylhydrazine
null
null
null
InChI=1S/C36H12F8O3/c37-25-23-17-5-1-3-15(33(17)46-35(23)31(43)29(41)27(25)39)13-7-9-21-19(11-13)20-12-14(8-10-22(20)45-21)16-4-2-6-18-24-26(38)28(40)30(42)32(44)36(24)47-34(16)18/h1-12H
BHHSLYCFTTZGOI-UHFFFAOYSA-N
FC1=C2OC3=C(C=CC=C3C2=C(F)C(F)=C1F)C1=CC=C2OC3=CC=C(C=C3C2=C1)C1=C2OC3=C(F)C(F)=C(F)C(F)=C3C2=CC=C1
C36H12F8O3
null
null
3,4,5,6-tetrafluoro-10-(12-{10,11,12,13-tetrafluoro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-8-oxatricyclo[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-hexaene
null
null
null
InChI=1S/C18H22Cl2N4OS/c1-2-18(14-8-9-15(19)26-14)17(20,10-24-12-21-11-22-24)16(23-25-18)13-6-4-3-5-7-13/h8-9,11-13H,2-7,10H2,1H3
BHHUNDMMOYEHPW-UHFFFAOYSA-N
CCC1(ON=C(C2CCCCC2)C1(Cl)CN1C=NC=N1)C1=CC=C(Cl)S1
C18H22Cl2N4OS
null
null
1-{[4-chloro-5-(5-chlorothiophen-2-yl)-3-cyclohexyl-5-ethyl-4,5-dihydro-1,2-oxazol-4-yl]methyl}-1H-1,2,4-triazole
null
null
null
InChI=1S/C23H20Cl2N6O2.C2HF3O2/c24-18-3-1-14(11-19(18)25)16(5-8-26)23(33)28-15-2-4-20-17(12-15)21(31-30-20)29-22(32)13-6-9-27-10-7-13;3-2(4,5)1(6)7/h1-4,6-7,9-12,16H,5,8,26H2,(H,28,33)(H2,29,30,31,32);(H,6,7)
BHICCNQRCVRHNG-UHFFFAOYSA-N
OC(=O)C(F)(F)F.NCCC(C(=O)NC1=CC=C2NN=C(NC(=O)C3=CC=NC=C3)C2=C1)C1=CC(Cl)=C(Cl)C=C1
C25H21Cl2F3N6O4
null
null
N-{5-[4-amino-2-(3,4-dichlorophenyl)butanamido]-1H-indazol-3-yl}pyridine-4-carboxamide; trifluoroacetic acid
null
null
null
InChI=1S/C9H18N6O2/c1-7(12-14-10)6-8(13-15-11)4-5-9(16-2)17-3/h7-9H,4-6H2,1-3H3/t7-,8+/m1/s1
BHICKOLPPTXMHF-SFYZADRCSA-N
COC(CC[C@@H](C[C@@H](C)N=[N+]=[N-])N=[N+]=[N-])OC
C9H18N6O2
COC(CCC(CC(C)N=[N+]=[N-])N=[N+]=[N-])OC
null
(4S,6R)-4,6-diazido-1,1-dimethoxyheptane
null
null
null
InChI=1S/C25H36F3NO5/c1-4-7-8-9-10-11-12-19-13-15-20(16-14-19)17-18-24(22(31)33-5-2,23(32)34-6-3)29-21(30)25(26,27)28/h13-16H,4-12,17-18H2,1-3H3,(H,29,30)
BHIJNBGHWFBWBE-UHFFFAOYSA-N
CCCCCCCCC1=CC=C(CCC(NC(=O)C(F)(F)F)(C(=O)OCC)C(=O)OCC)C=C1
C25H36F3NO5
null
null
1,3-diethyl 2-[2-(4-octylphenyl)ethyl]-2-(2,2,2-trifluoroacetamido)propanedioate
null
null
null
InChI=1S/C25H37NO7/c1-6-25-20(24(13-27,14-28)11-10-21(25)31-4)12-18(23(25)26-16(2)29)17-8-7-9-19(22(17)32-5)33-15-30-3/h6-9,18,20-21,23,27-28H,1,10-15H2,2-5H3,(H,26,29)/t18-,20-,21+,23-,25-/m1/s1
BHIKULNIULAQGB-XGAHDNFDSA-N
[H][C@]12C[C@@H]([C@@H](NC(C)=O)[C@@]1(C=C)[C@H](CCC2(CO)CO)OC)C1=C(OC)C(OCOC)=CC=C1
C25H37NO7
null
null
N-[(1R,2R,3aR,7S,7aS)-7a-ethenyl-4,4-bis(hydroxymethyl)-7-methoxy-2-[2-methoxy-3-(methoxymethoxy)phenyl]-octahydro-1H-inden-1-yl]acetamide
null
null
null
InChI=1S/C22H24F2N8OS/c1-12-4-3-5-17(32-22(33)31(2)29-30-32)15(12)11-34-21(19(23)24)28-27-18(13-6-7-13)16-10-25-20(26-16)14-8-9-14/h3-5,10,13-14,19H,6-9,11H2,1-2H3,(H,25,26)
BHIPCPMMIWGURH-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC(=NN=C(C2CC2)C2=CN=C(N2)C2CC2)C(F)F)C(C)=CC=C1
C22H24F2N8OS
null
null
1-(2-{[(1-{2-[cyclopropyl(2-cyclopropyl-1H-imidazol-5-yl)methylidene]hydrazin-1-ylidene}-2,2-difluoroethyl)sulfanyl]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C13H15NO2/c1-10(15)8-13(11(2)16)14-9-12-6-4-3-5-7-12/h3-8,14H,9H2,1-2H3/b13-8-
BHIQKNCBGSYVGP-JYRVWZFOSA-N
CC(=O)\C=C(/NCC1=CC=CC=C1)C(C)=O
C13H15NO2
CC(=O)C=C(NCC1=CC=CC=C1)C(C)=O
null
(3Z)-3-(benzylamino)hex-3-ene-2,5-dione
null
null
null
InChI=1S/C24H29F2NO/c1-17-21(12-8-3-4-9-13-22(25)26)24(23(18(2)27-17)20-14-15-20)28-16-19-10-6-5-7-11-19/h5-7,10-11,13,20H,3-4,8-9,12,14-16H2,1-2H3
BHIRLQMDYRBBES-UHFFFAOYSA-N
CC1=NC(C)=C(C2CC2)C(OCC2=CC=CC=C2)=C1CCCCCC=C(F)F
C24H29F2NO
null
null
4-(benzyloxy)-3-cyclopropyl-5-(7,7-difluorohept-6-en-1-yl)-2,6-dimethylpyridine
null
null
null
InChI=1S/C20H16F4N4O.C14H13F3N2O4S/c1-11-26-27-18-17(19(29)25-16-5-3-2-4-15(16)21)14(10-28(11)18)12-6-8-13(9-7-12)20(22,23)24;1-7-11(13(21)19(2)18-7)12(20)9-5-4-8(14(15,16)17)6-10(9)24(3,22)23/h2-9,14,17H,10H2,1H3,(H,25,29);4-6,21H,1-3H3
BHISEJXEKJTVKR-UHFFFAOYSA-N
CN1N=C(C)C(C(=O)C2=C(C=C(C=C2)C(F)(F)F)[S](C)(=O)=O)=C1O.CC1=NN=C2C(C(CN12)C1=CC=C(C=C1)C(F)(F)F)C(=O)NC1=C(F)C=CC=C1
C34H29F7N6O5S
null
null
4-[2-methanesulfonyl-4-(trifluoromethyl)benzoyl]-1,3-dimethyl-1H-pyrazol-5-ol; N-(2-fluorophenyl)-3-methyl-6-[4-(trifluoromethyl)phenyl]-5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxamide
null
null
null
InChI=1S/C63H96N18O20/c1-9-30(4)49(78-45(83)26-64)61(99)81-22-14-19-44(81)58(96)79-48(29(2)3)59(97)77-42(28-82)56(94)75-39(23-35-27-68-37-16-11-10-15-36(35)37)55(93)76-41(25-47(86)87)54(92)70-32(6)51(89)74-40(24-46(84)85)53(91)69-31(5)50(88)73-38(17-12-20-67-63(65)66)52(90)71-33(7)60(98)80-21-13-18-43(80)57(95)72-34(8)...
BHITYTHDYNUXLC-PWQVCYMISA-N
CC[C@H](C)[C@H](NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(O)=O
C63H96N18O20
null
null
(3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S,3S)-2-(2-aminoacetamido)-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]-3-hydroxypropanamido]-3-(1H-indol-3-yl)propanamido]-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(2S)-1-[(2S)-2-{[(1S)-1-carboxyethyl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan...
null
null
null
InChI=1S/C37H58N10O18/c38-10-2-1-5-18(39)30(57)45-23(17-49)33(60)44-21(14-29(55)56)35(62)47-12-4-7-25(47)36(63)46-11-3-6-24(46)34(61)43-20(13-28(53)54)31(58)40-15-26(50)41-22(16-48)32(59)42-19(37(64)65)8-9-27(51)52/h18-25,48-49H,1-17,38-39H2,(H,40,58)(H,41,50)(H,42,59)(H,43,61)(H,44,60)(H,45,57)(H,51,52)(H,53,54)(H,55,...
BHIVSRNPYOHEBK-PRQSBNOCSA-N
NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C37H58N10O18
null
null
(2S)-2-[(2S)-2-{2-[(2S)-3-carboxy-2-{[(2S)-1-[(2S)-1-[(2S)-3-carboxy-2-[(2S)-2-[(2S)-2,6-diaminohexanamido]-3-hydroxypropanamido]propanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}propanamido]acetamido}-3-hydroxypropanamido]pentanedioic acid
null
null
null
InChI=1S/C17H14BrNO4/c1-10(20)13-8-15-16(23-6-5-22-15)9-14(13)19-17(21)11-3-2-4-12(18)7-11/h2-4,7-9H,5-6H2,1H3,(H,19,21)
BHIWMOOFNQQJBT-UHFFFAOYSA-N
CC(=O)C1=C(NC(=O)C2=CC(Br)=CC=C2)C=C2OCCOC2=C1
C17H14BrNO4
CC(=O)C1=CC2=C(C=C1NC(=O)C3=CC(=CC=C3)Br)OCCO2
N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-bromobenzamide
N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-bromobenzamide
{"alternativeParents":["CHEMONTID:0002702","CHEMONTID:0000119","CHEMONTID:0000178","CHEMONTID:0003671","CHEMONTID:0000321","CHEMONTID:0000128","CHEMONTID:0001098","CHEMONTID:0001386","CHEMONTID:0001029","CHEMONTID:0003890","CHEMONTID:0001663","CHEMONTID:0004140","CHEMONTID:0004150","CHEMONTID:0003940","CHEMONTID:000151...
null
null
InChI=1S/C6H6/c1-4-5-2-6(4)3-5/h2H,3H2,1H3
BHIYKXIRZHVJON-UHFFFAOYSA-N
CC1=C2CC1=C2
C6H6
CC1=C2CC1=C2
null
2-methylbicyclo[1.1.1]penta-1,3-diene
null
null
null
InChI=1S/C20H14F7N7O3S/c1-10-3-4-13(21)17(34-18(35)32(2)30-31-34)11(10)9-37-16-5-6-33(29-16)15-7-14(38(36)20(25,26)27)12(8-28-15)19(22,23)24/h3-8H,9H2,1-2H3
BHIZWIQVOMEGKT-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C=C2)C2=CC(=C(C=N2)C(F)(F)F)[S](=O)C(F)(F)F)C(C)=CC=C1F
C20H14F7N7O3S
null
null
1-{6-fluoro-3-methyl-2-[({1-[4-trifluoromethanesulfinyl-5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-3-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H39NO2Si/c1-21(24-15-11-8-12-16-24)26(17-22-13-9-7-10-14-22)18-23(19-27)20-28-29(5,6)25(2,3)4/h7-16,21,23,27H,17-20H2,1-6H3/t21-,23-/m1/s1
BHJBRDAGYNFWCZ-FYYLOGMGSA-N
C[C@@H](N(C[C@H](CO)CO[Si](C)(C)C(C)(C)C)CC1=CC=CC=C1)C1=CC=CC=C1
C25H39NO2Si
CC(N(CC(CO)CO[Si](C)(C)C(C)(C)C)CC1=CC=CC=C1)C1=CC=CC=C1
null
(2R)-2-({benzyl[(1R)-1-phenylethyl]amino}methyl)-3-[(tert-butyldimethylsilyl)oxy]propan-1-ol
null
null
null
InChI=1S/C16H13FO4/c1-20-16(19)14(11-5-3-2-4-6-11)21-15(18)12-7-9-13(17)10-8-12/h2-10,14H,1H3
BHJCGLBCAMFTGO-UHFFFAOYSA-N
COC(=O)C(OC(=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
C16H13FO4
COC(=O)C(C1=CC=CC=C1)OC(=O)C2=CC=C(C=C2)F
(2-methoxy-2-oxo-1-phenylethyl) 4-fluorobenzoate
methyl 2-(4-fluorobenzoyloxy)-2-phenylacetate
{"alternativeParents":["CHEMONTID:0001097","CHEMONTID:0003100","CHEMONTID:0000321","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0003416","CHEMONTID:0001137","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001350","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C7H11O4.2C3H7O.Al/c1-3-10-6(8)5-7(9)11-4-2;2*1-3(2)4;/h5H,3-4H2,1-2H3;2*3H,1-2H3;/q3*-1;+3
BHJCKHKJRABEQF-UHFFFAOYSA-N
CCOC1=[O][Al+3]([O-]C(C)C)([O-]C(C)C)[O]=C([CH-]1)OCC
C13H25AlO6
null
null
4,6-diethoxy-O'2,O2-bis(propan-2-yl)-2,5-dihydro-1λ³,3λ³,2-dioxaluminine-2,2,2-tris(ylium)-5-ide-2,2-bis(olate)
null
null
null
InChI=1S/C10H9Cl2N3O2S2/c11-5-3-6-8(14-15-10(13)18)1-2-19(16,17)9(6)7(12)4-5/h3-4H,1-2H2,(H3,13,15,18)
BHJDKECZDCHIPW-UHFFFAOYSA-N
NC(=S)NN=C1CC[S](=O)(=O)C2=C(Cl)C=C(Cl)C=C12
C10H9Cl2N3O2S2
null
null
[(6,8-dichloro-1,1-dioxo-3,4-dihydro-2H-1λ⁶-benzothiopyran-4-ylidene)amino]thiourea
null
null
null
InChI=1S/C18H12F4N6O3/c1-27(2)17(30)16-26-25-15(31-16)10-7-23-28-13(29)6-12(24-14(10)28)9-4-3-8(5-11(9)19)18(20,21)22/h3-7,24H,1-2H3
BHJGAJQHCOEOTH-UHFFFAOYSA-N
CN(C)C(=O)C1=NN=C(O1)C1=C2NC(=CC(=O)N2N=C1)C1=C(F)C=C(C=C1)C(F)(F)F
C18H12F4N6O3
null
null
5-{5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-3-yl}-N,N-dimethyl-1,3,4-oxadiazole-2-carboxamide
null
null
null
InChI=1S/C17H19N5S/c1-2-22-16(14-8-11-18-12-9-14)20-21-17(22)23-13-5-7-15-6-3-4-10-19-15/h3-4,6,8-12H,2,5,7,13H2,1H3
BHJGLIGXTLZJNZ-UHFFFAOYSA-N
CCN1C(SCCCC2=CC=CC=N2)=NN=C1C1=CC=NC=C1
C17H19N5S
null
null
4-(4-ethyl-5-{[3-(pyridin-2-yl)propyl]sulfanyl}-4H-1,2,4-triazol-3-yl)pyridine
null
null
null
InChI=1S/C18H12N2.C18H33P.Ag.NO3/c1-3-7-15-13(5-1)9-11-17(19-15)18-12-10-14-6-2-4-8-16(14)20-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;2-1(3)4/h1-12H;16-18H,1-15H2;;/q;;+1;-1
BHJOCBGZOIBSBG-UHFFFAOYSA-N
O=[N](=O)[O-][Ag+]1([N]2=C3C=CC=CC3=CC=C2C2=CC=C3C=CC=CC3=[N]12)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1 |c:5,7,9,12,14,21,23,t:17,19,26,(7.4,3.37,;6.15,2.46,;6.32,.93,;4.75,3.09,;4.59,4.62,;4.75,6.15,;5.99,7.06,;7.4,6.43,;8.65,7.34,;8.49,8.87,;7.08,9.49,;5.83,8.59,;4.43,9.21,;3.18,8.31,;3.34,6.78,;2.31,5.63,;.77,5.63,;,4.3,;.7...
C36H45AgN3O3P
null
null
null
null
null
null
InChI=1S/C26H32N4O4/c1-16(2)14-29-15-19(17-7-10-21(33-5)22(13-17)34-6)18-8-9-20(28-23(18)29)24(31)30-12-11-27-25(32)26(30,3)4/h7-10,13,15-16H,11-12,14H2,1-6H3,(H,27,32)
BHJRDBSCPMDIPB-UHFFFAOYSA-N
CC(C)CN1C=C(C2=C1N=C(C=C2)C(=O)N3CCNC(=O)C3(C)C)C4=CC(=C(C=C4)OC)OC
C26H32N4O4
CC(C)CN1C=C(C2=C1N=C(C=C2)C(=O)N3CCNC(=O)C3(C)C)C4=CC(=C(C=C4)OC)OC
4-[3-(3,4-dimethoxyphenyl)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-2-one
4-[3-(3,4-dimethoxyphenyl)-1-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-2-one
null
null
null
InChI=1S/C19H20N2O2/c1-2-3-6-11-21-17-10-9-13(18(20)22)12-16(17)14-7-4-5-8-15(14)19(21)23/h4-5,7-10,12H,2-3,6,11H2,1H3,(H2,20,22)
BHJRQNZCMSQRRY-UHFFFAOYSA-N
CCCCCN1C2=C(C=C(C=C2)C(=O)N)C3=CC=CC=C3C1=O
C19H20N2O2
CCCCCn1c(=O)c2ccccc2c2cc(C(N)=O)ccc21
6-oxo-5-pentylphenanthridine-2-carboxamide
6-oxo-5-pentyl-5,6-dihydrophenanthridine-2-carboxamide
null
null
null
InChI=1S/C19H31N.C15H17ClN4.Cu/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4;1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13;/h8-11,16H,5-7,12-15H2,1-4H3;4-7,11-12H,2-3,8,10H2,1H3;
BHJVMXIVXKIJFW-UHFFFAOYSA-N
[Cu].CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1.CC(CN1CCCCC1)CC1=CC=C(C=C1)C(C)(C)C |c:7,9,19,34,36,t:14,16,32,(6.67,,;1.28,14.32,;2.05,12.99,;3.59,12.99,;4.36,11.66,;5.9,11.66,;5.9,10.12,;4.56,9.35,;3.16,9.97,;2.13,8.83,;2.9,7.49,;4.4,7.81,;5.9,13.2,;5.9,14.74,;7.44,11.66,;8.21,10.32,;9.75,10.32,;10.52,11.66,;12.06,11.66,;...
C34H48ClCuN5
null
null
1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine 2-(4-chlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]hexanenitrile copper
null
null
null
InChI=1S/C16H13Cl2NO4.C13H15N3O3.2C3H9N/c1-9(16(21)22)23-11-7-5-10(6-8-11)15(20)19-13-4-2-3-12(17)14(13)18;1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9;2*1-3(2)4/h2-9H,1H3,(H,19,20)(H,21,22);4-7H,1-3H3,(H,17,18)(H,15,16,19);2*3H,4H2,1-2H3
BHJZUIMUXORTNL-UHFFFAOYSA-N
CC(C)N.CC(C)N.CC(C)C1(C)NC(=NC1=O)C1=C(C=CC=N1)C(O)=O.CC(OC1=CC=C(C=C1)C(=O)NC1=C(Cl)C(Cl)=CC=C1)C(O)=O
C35H46Cl2N6O7
CC(C)N.CC(C)N.CC(C)C1(C)NC(=NC1=O)C1=C(C=CC=N1)C(O)=O.CC(OC1=CC=C(C=C1)C(=O)NC1=C(Cl)C(Cl)=CC=C1)C(O)=O
null
2-[5-methyl-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid; 2-{4-[(2,3-dichlorophenyl)carbamoyl]phenoxy}propanoic acid; bis(propan-2-amine)
null
null
null
InChI=1S/C15H21NO4/c1-10-6-5-7-12(16-10)8-11(14(18)19)9-13(17)20-15(2,3)4/h5-7,11H,8-9H2,1-4H3,(H,18,19)/t11-/m1/s1
BHKANMNDMFAFLY-LLVKDONJSA-N
CC1=NC(C[C@H](CC(=O)OC(C)(C)C)C(O)=O)=CC=C1
C15H21NO4
CC1=NC(=CC=C1)CC(CC(=O)OC(C)(C)C)C(=O)O
(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[(6-methylpyridin-2-yl)methyl]-4-oxobutanoic acid
(2R)-4-(tert-butoxy)-2-[(6-methylpyridin-2-yl)methyl]-4-oxobutanoic acid
null
null
null
InChI=1S/C32H27N3OP.ClH/c1-25-17-19-27(20-18-25)34-22-21-31-33-26(23-32(36)35(31)34)24-37(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30;/h2-23H,24H2,1H3;1H/q+1;/p-1
BHKCBQUVSMZGMT-UHFFFAOYSA-M
[Cl-].CC1=CC=C(C=C1)N1C=CC2=NC(C[P+](C3=CC=CC=C3)(C3=CC=CC=C3)C3=CC=CC=C3)=CC(=O)N12
C32H27ClN3OP
null
null
{[1-(4-methylphenyl)-7-oxo-1H,7H-pyrazolo[1,5-a]pyrimidin-5-yl]methyl}triphenylphosphanium chloride
null
null
null
InChI=1S/C24H19Cl2N7O/c1-15-7-8-18(30-24(34)33-29-14-17-4-2-6-19(25)22(17)26)12-21(15)32-23-28-11-9-20(31-23)16-5-3-10-27-13-16/h2-14H,1H3,(H,28,31,32)(H2,30,33,34)
BHKCJBGNCDQXAB-UHFFFAOYSA-N
CC1=CC=C(NC(=O)NN=CC2=C(Cl)C(Cl)=CC=C2)C=C1NC1=NC=CC(=N1)C1=CN=CC=C1
C24H19Cl2N7O
null
null
1-{[(2,3-dichlorophenyl)methylidene]amino}-3-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)urea
null
null
null
InChI=1S/C7H12O4S2.Ni.2H2O/c8-6(9)4-12-2-1-3-13-5-7(10)11;;;/h1-5H2,(H,8,9)(H,10,11);;2*1H2/q;+2;;/p-2
BHKFAWCGHXIDON-UHFFFAOYSA-L
[OH2][Ni++]123([OH2])[O-]C(=O)C[S]1CCC[S]2CC(=O)[O-]3
C7H14NiO6S2
null
null
null
null
null
null
InChI=1S/C36H44N8O6.C2HF3O2/c1-6-23-17-28(50-41-23)32-30(45)31(46)35(49-32)44-20-38-29-33(39-36(40-34(29)44)43-16-15-24(19-43)42(2)3)37-18-27(21-7-11-25(47-4)12-8-21)22-9-13-26(48-5)14-10-22;3-2(4,5)1(6)7/h7-14,17,20,24,27,30-32,35,45-46H,6,15-16,18-19H2,1-5H3,(H,37,39,40);(H,6,7)/t24-,30+,31-,32-,35-;/m1./s1
BHKFMDTXGUIGPT-LEBWWBLLSA-N
OC(=O)C(F)(F)F.CCC1=NOC(=C1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(NCC(C3=CC=C(OC)C=C3)C3=CC=C(OC)C=C3)N=C(N=C12)N1CC[C@H](C1)N(C)C
C38H45F3N8O8
CCC1=NOC(=C1)C2C(C(C(O2)N3C=NC4=C3N=C(N=C4NCC(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC)N7CCC(C7)N(C)C)O)O.C(=O)(C(F)(F)F)O
(2R,3R,4S,5S)-2-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid
(2R,3R,4S,5S)-2-(6-{[2,2-bis(4-methoxyphenyl)ethyl]amino}-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9H-purin-9-yl)-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol; trifluoroacetic acid
{"alternativeParents":["CHEMONTID:0002203","CHEMONTID:0003454","CHEMONTID:0000138","CHEMONTID:0003901","CHEMONTID:0004113","CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0001262","CHEMONTID:0002311","CHEMONTID:0003886","CHEMONTID:0000081","CHEMONTID:0004144","CHEMONTID:0001967","CHEMONTID:0003000","CHEMONTID:000021...
{"ep":1,"us":2,"wo":1}
null
InChI=1S/C17H13ClN6O/c18-13-6-8-15(9-7-13)23-11-14(20-21-23)10-22-12-19-24(17(22)25)16-4-2-1-3-5-16/h1-9,11-12H,10H2
BHKHFGJHTWVYCK-UHFFFAOYSA-N
ClC1=CC=C(C=C1)N1C=C(CN2C=NN(C2=O)C2=CC=CC=C2)N=N1
C17H13ClN6O
null
null
4-{[1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl]methyl}-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C21H28N6O2S2/c1-16(17-4-5-20-19(12-17)24-15-30-20)26-7-9-27(10-8-26)21-22-13-18(14-23-21)31(3,28)25-6-11-29-2/h4-5,12-16H,6-11H2,1-3H3/t16-,31+/m0/s1
BHKHJSWECLEMJE-SANJLSHVSA-N
COCCN=[S@](C)(=O)C1=CN=C(N=C1)N1CCN(CC1)[C@@H](C)C1=CC=C2SC=NC2=C1
C21H28N6O2S2
null
null
[(R)-(2-{4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl}pyrimidin-5-yl)(methyl)oxo-λ⁶-sulfanylidene](2-methoxyethyl)amine
null
null
null
InChI=1S/C15H13F3N4O4S2/c1-3-28(24,25)11-4-9(26-2)5-20-13(11)22-8-12-19-6-10(27-15(16,17)18)7-21(12)14(22)23/h4-8H,3H2,1-2H3
BHKKXJFPSDSOOG-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(OC)=C1)N1C=C2N=CC(SC(F)(F)F)=CN2C1=O
C15H13F3N4O4S2
null
null
7-[3-(ethanesulfonyl)-5-methoxypyridin-2-yl]-3-[(trifluoromethyl)sulfanyl]-6H,7H-imidazo[1,5-a]pyrimidin-6-one
null
null
null
InChI=1S/C22H16F3N3O3S/c1-30-21(29)13-2-4-14(5-3-13)31-15-6-7-17-18(10-15)28-20(27-17)12-32-16-8-9-26-19(11-16)22(23,24)25/h2-11H,12H2,1H3,(H,27,28)
BHKPPKFYXYRWBJ-UHFFFAOYSA-N
COC(=O)C1=CC=C(C=C1)OC2=CC3=C(C=C2)N=C(N3)CSC4=CC(=NC=C4)C(F)(F)F
C22H16F3N3O3S
COC(=O)C1=CC=C(C=C1)OC2=CC3=C(C=C2)N=C(N3)CSC4=CC(=NC=C4)C(F)(F)F
methyl 4-[[2-[[2-(trifluoromethyl)pyridin-4-yl]sulfanylmethyl]-3H-benzimidazol-5-yl]oxy]benzoate
methyl 4-{[2-({[2-(trifluoromethyl)pyridin-4-yl]sulfanyl}methyl)-1H-1,3-benzodiazol-6-yl]oxy}benzoate
null
null
null
InChI=1S/C26H29F2N3O3/c27-21-9-8-20(22(28)15-21)13-19-10-11-31(16-19)17-24(32)23(14-18-5-2-1-3-6-18)29-26(33)30-25-7-4-12-34-25/h1-9,12,15,19,23-24,32H,10-11,13-14,16-17H2,(H2,29,30,33)
BHKQOUKIFWMLQD-UHFFFAOYSA-N
OC(CN1CCC(CC2=C(F)C=C(F)C=C2)C1)C(CC1=CC=CC=C1)NC(=O)NC1=CC=CO1
C26H29F2N3O3
null
null
1-(4-{3-[(2,4-difluorophenyl)methyl]pyrrolidin-1-yl}-3-hydroxy-1-phenylbutan-2-yl)-3-(furan-2-yl)urea
null
null
null
InChI=1S/C19H11BrF6N4O2/c1-9(18(21,22)23)32-11-3-4-12-13(6-11)27-8-30(17(12)31)16-15(20)29-7-10(19(24,25)26)2-5-14(29)28-16/h2-9H,1H3
BHKUVWGKJNXACT-UHFFFAOYSA-N
CC(OC1=CC=C2C(=C1)N=CN(C1=C(Br)N3C=C(C=CC3=N1)C(F)(F)F)C2=O)C(F)(F)F
C19H11BrF6N4O2
null
null
3-[3-bromo-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-7-[(1,1,1-trifluoropropan-2-yl)oxy]-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C29H16ClN3O3/c30-18-10-11-23-20(13-18)26(27(32-23)16-6-2-1-3-7-16)19-14-24(33-28(34)22(19)15-31)21-12-17-8-4-5-9-25(17)36-29(21)35/h1-13,32H,14H2
BHKVHIDDPJUAGP-UHFFFAOYSA-N
ClC1=CC=C2NC(=C(C2=C1)C1=C(C#N)C(=O)N=C(C1)C1=CC2=CC=CC=C2OC1=O)C1=CC=CC=C1
C29H16ClN3O3
ClC1=CC=C2NC(=C(C2=C1)C1=C(C#N)C(=O)N=C(C1)C1=CC2=CC=CC=C2OC1=O)C1=CC=CC=C1
null
4-(5-chloro-2-phenyl-1H-indol-3-yl)-2-oxo-6-(2-oxo-2H-chromen-3-yl)-2,5-dihydropyridine-3-carbonitrile
null
null
null
InChI=1S/C56H88N16O18S/c1-9-26(4)42(68-48(81)35(23-91)67-52(85)43(30(8)73)69-45(78)28(6)62-51(84)41(58)25(2)3)55(88)71-17-11-14-37(71)50(83)65-33(20-39(57)74)46(79)61-27(5)44(77)64-32(19-31-22-59-24-60-31)47(80)66-34(21-40(75)76)54(87)70-16-10-13-36(70)49(82)63-29(7)53(86)72-18-12-15-38(72)56(89)90/h22,24-30,32-38,41-4...
BHKXZEHGHPPVQP-MTMJXGBTSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
C56H88N16O18S
null
null
(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S,3S)-2-[(2R)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]propanamido]-3-hydroxybutanamido]-3-sulfanylpropanamido]-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-carbamoylpropanamido]propanamido]-3-(1H-imidazol-5-yl)propanamido]-3-carboxyprop...
null
null
null
InChI=1S/C14H14F3NO4/c1-22-14(21)18-3-2-7(13(19)20)4-12(18)8-5-10(16)11(17)6-9(8)15/h5-7,12H,2-4H2,1H3,(H,19,20)
BHKYKRMKRBYARZ-UHFFFAOYSA-N
COC(=O)N1CCC(CC1C2=CC(=C(C=C2F)F)F)C(=O)O
C14H14F3NO4
COC(=O)N1CCC(CC1C2=CC(=C(C=C2F)F)F)C(=O)O
1-methoxycarbonyl-2-(2,4,5-trifluorophenyl)piperidine-4-carboxylic acid
1-(methoxycarbonyl)-2-(2,4,5-trifluorophenyl)piperidine-4-carboxylic acid
{"alternativeParents":["CHEMONTID:0002411","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0004787","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000303","intermediateNodes":[...
{"ca":1,"cn":1,"co":1,"ea":1,"jp":2,"sg":1,"us":2,"uy":1,"wo":1}
null
InChI=1S/C15H25N5O4/c1-15(2,3)24-14(21)18-9-7-17(8-10-18)5-4-6-19-12-13(11-16-19)20(22)23/h11-12H,4-10H2,1-3H3
BHLCUMWEWLXMDR-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCN(CCCN2C=C(C=N2)[N](=O)=O)CC1
C15H25N5O4
CC(C)(C)OC(=O)N1CCN(CC1)CCCN2C=C(C=N2)[N+](=O)[O-]
tert-butyl 4-[3-(4-nitropyrazol-1-yl)propyl]piperazine-1-carboxylate
tert-butyl 4-[3-(4-nitro-1H-pyrazol-1-yl)propyl]piperazine-1-carboxylate
null
{"us":1}
null
InChI=1S/C20H22N6O4S2/c1-12-9-13(2)23-20(22-12)31-11-15-7-5-6-8-16(15)32(28,29)26-19(27)25-18-21-14(3)10-17(24-18)30-4/h5-10H,11H2,1-4H3,(H2,21,24,25,26,27)
BHLDYQFANHSNKX-UHFFFAOYSA-N
COC1=NC(NC(=O)N[S](=O)(=O)C2=C(CSC3=NC(C)=CC(C)=N3)C=CC=C2)=NC(C)=C1
C20H22N6O4S2
null
null
1-(2-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}benzenesulfonyl)-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
null
null
null
InChI=1S/4C12H12N2.Cu.H3O4P.35O.11W/c4*1-2-6-11(7-3-1)10-14-12-8-4-5-9-13-12;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4*1-9H,10H2,(H,13,14);;(H3,1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;+2;;;;;;;;;;;;;24*-2;11*+4/p+2
BHLHSBADLZLEKZ-UHFFFAOYSA-P
O=[W+4]1234[O--][W+4]567(=O)[O--][W+4]89(=O)([O--]1)[O--][W+4]1%10%11(=O)[O--][W+4]%12%13(=O)([O--][W+4]%14%15(=O)([O--]1)[O--][W+4]1%16%17(=O)[O--][W+4]%18%19(=O)([O--][W+4](=O)([O--]1)([O--]5)([O--]%12)[O-]%16%18[P]([O-]268)([O-]%10%13%14)=[O]12[Cu++]5([O--][W+4]1(=O)([O--][W+4]2(=O)([O--]5)([O--]%17)[O--]%15)([O--]9...
C48H53CuN8O39PW11
null
null
pentahydrogen tetrakis(N-benzylpyridin-2-amine) undecaoxo-2λ³,4,6λ³,8,10,12λ³-hexaoxa-14λ⁵,16,18,20,21,23,24,25,26,27,28,29,31,32,33,35,36,37,38,39,40,41-docosaoxa-13λ⁵-phospha-17-cupra-1,3,5,7,9,11,15,19,22,30,34-undecatungstatetracosacyclo[9.9.3.3⁷,⁹.3⁹,¹¹.1¹,³.1¹,¹¹.1³,¹⁵.1³,¹⁹.1⁵,⁷.1⁵,¹⁵.1⁵,²².1⁷,²².0²,¹³.0²,¹⁹.0⁶,...
null
null
null
InChI=1S/C28H31F8NS2/c1-4-6-7-11-22(9-5-2)39-25(37-21-13-14-24(29)19(3)17-21)15-16-38-23-12-8-10-20(18-23)26(30,31)27(32,33)28(34,35)36/h8,10,12-18,22H,4-7,9,11H2,1-3H3/b16-15+,37-25?
BHLJABFHNJMXQU-DEXGSTCYSA-N
CCCCCC(CCC)SC(\C=C\SC1=CC=CC(=C1)C(F)(F)C(F)(F)C(F)(F)F)=NC1=CC(C)=C(F)C=C1
C28H31F8NS2
null
null
(2E)-N-(4-fluoro-3-methylphenyl)-3-{[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]sulfanyl}-1-(nonan-4-ylsulfanyl)prop-2-en-1-imine
null
null
null
InChI=1S/C23H26N10O2/c1-25-12-19(34)31(3)14-5-7-18(27-11-14)32-9-8-16-20(23(32)35)33(30-22(16)26-2)13-4-6-15-17(10-13)28-29-21(15)24/h4-7,10-11,25H,8-9,12H2,1-3H3,(H,26,30)(H3,24,28,29)
BHLLJXAMZBMZBM-UHFFFAOYSA-N
CNCC(=O)N(C)C1=CC=C(N=C1)N1CCC2=C(N(N=C2NC)C2=CC=C3C(N)=NNC3=C2)C1=O
C23H26N10O2
null
null
N-{6-[1-(3-amino-1H-indazol-6-yl)-3-(methylamino)-7-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]pyridin-3-yl}-N-methyl-2-(methylamino)acetamide
null
null
null
InChI=1S/C50H67N9O14S/c1-28(2)21-35(44(66)56-38(24-32-17-11-6-12-18-32)47(69)59-40(27-74)49(71)58-39(26-61)48(70)53-34(50(72)73)19-20-41(62)63)55-46(68)37(23-31-15-9-5-10-16-31)57-45(67)36(22-30-13-7-4-8-14-30)54-42(64)29(3)52-43(65)33(51)25-60/h4-18,28-29,33-40,60-61,74H,19-27,51H2,1-3H3,(H,52,65)(H,53,70)(H,54,64)(H,...
BHLPEADAAKUQLX-CGABXJHWSA-N
CC(C)C[C@H](N=C(O)[C@H](CC1=CC=CC=C1)N=C(O)[C@H](CC1=CC=CC=C1)N=C(O)[C@H](C)N=C(O)[C@@H](N)CO)C(O)=N[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H](CS)C(O)=N[C@@H](CO)C(O)=N[C@@H](CCC(O)=O)C(O)=O
C50H67N9O14S
CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CS)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(C)NC(=O)C(CO)N
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
null
{"alternativeparents":["CHEMONTID:0004321","CHEMONTID:0004323","CHEMONTID:0004329","CHEMONTID:0004148","CHEMONTID:0004316","CHEMONTID:0002309","CHEMONTID:0004313","CHEMONTID:0004314","CHEMONTID:0000188","CHEMONTID:0001096","CHEMONTID:0000346","CHEMONTID:0001663","CHEMONTID:0004176","CHEMONTID:0001212","CHEMONTID:000120...
null
null
InChI=1S/C20H20BrCl2N5O2/c1-4-12-7-9-25-28(12)17-14(22)10-15(27-19(17)23)18(30-3)11(2)26-20(29)16-13(21)6-5-8-24-16/h5-11,18H,4H2,1-3H3,(H,26,29)
BHLPLLLNHXBHLT-UHFFFAOYSA-N
CCC1=CC=NN1C1=C(Cl)N=C(C=C1Cl)C(OC)C(C)NC(=O)C1=C(Br)C=CC=N1
C20H20BrCl2N5O2
null
null
3-bromo-N-{1-[4,6-dichloro-5-(5-ethyl-1H-pyrazol-1-yl)pyridin-2-yl]-1-methoxypropan-2-yl}pyridine-2-carboxamide
null
null
null
InChI=1S/C10H9F3N6OS2/c1-15-22(4-2-3-14)5-6-16-8(19-21-6)7-17-9(20-18-7)10(11,12)13/h2,4-5H2,1H3
BHLPUOCLGRPKPG-UHFFFAOYSA-N
CN=[S](CCC#N)CC1=NC(=NS1)C1=NOC(=N1)C(F)(F)F
C10H9F3N6OS2
CN=S(CCC#N)CC1=NC(=NS1)C1=NOC(=N1)C(F)(F)F
null
S-(2-cyanoethyl)-N-methyl-S-({3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,2,4-thiadiazol-5-yl}methyl)-λ⁴-sulfanimine
null
null
null
InChI=1S/C27H33N3O4S/c1-19(2)11-14-30-24-9-8-22(16-23(24)27(26(30)31)12-5-4-6-13-27)29-35(32,33)18-20-7-10-25(34-3)21(15-20)17-28/h7-10,15-16,19,29H,4-6,11-14,18H2,1-3H3
BHLRJDCLTXYIJO-UHFFFAOYSA-N
COC1=C(C=C(C[S](=O)(=O)NC2=CC=C3N(CCC(C)C)C(=O)C4(CCCCC4)C3=C2)C=C1)C#N
C27H33N3O4S
null
null
1-(3-cyano-4-methoxyphenyl)-N-[1'-(3-methylbutyl)-2'-oxo-1',2'-dihydrospiro[cyclohexane-1,3'-indol]-5'-yl]methanesulfonamide
null
null
null
InChI=1S/C22H21F4N7O2/c1-4-15-6-5-7-18(33-21(34)31(3)29-30-33)16(15)12-35-20-17(23)11-32(28-20)19-9-14(8-13(2)27-19)10-22(24,25)26/h5-9,11H,4,10,12H2,1-3H3
BHLRJQAIMUKSQK-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NN(C=C1F)C1=CC(CC(F)(F)F)=CC(C)=N1
C22H21F4N7O2
null
null
1-{3-ethyl-2-[({4-fluoro-1-[6-methyl-4-(2,2,2-trifluoroethyl)pyridin-2-yl]-1H-pyrazol-3-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H19F2N3S/c1-9(2)20-11(4)18-19-15(20)21-10(3)5-12-6-13(16)8-14(17)7-12/h6-10H,5H2,1-4H3
BHLVXIYAVXXDPT-UHFFFAOYSA-N
CC(CC1=CC(F)=CC(F)=C1)SC1=NN=C(C)N1C(C)C
C15H19F2N3S
null
null
3-{[1-(3,5-difluorophenyl)propan-2-yl]sulfanyl}-5-methyl-4-(propan-2-yl)-4H-1,2,4-triazole
null
null
null
InChI=1S/C10H14B4I4/c1-5-6(2)12(16)9(11(5)15)10-13(17)7(3)8(4)14(10)18/h9-10H,1-4H3
BHLWUWWCSGVVQH-UHFFFAOYSA-N
CC1=C(C)B(I)C(B1I)C1B(I)C(C)=C(C)B1I
C10H14B4I4
null
null
2-(1,3-diiodo-4,5-dimethyl-2,3-dihydro-1H-1,3-diborol-2-yl)-1,3-diiodo-4,5-dimethyl-2,3-dihydro-1H-1,3-diborole
null
null
null