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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/C20H18ClO2P/c1-2-23-24(22,17-12-7-4-8-13-17)20-18(14-9-15-19(20)21)16-10-5-3-6-11-16/h3-15H,2H2,1H3
BGNGOOBRKDRNFE-UHFFFAOYSA-N
CCO[P](=O)(C1=CC=CC=C1)C1=C(C=CC=C1Cl)C1=CC=CC=C1
C20H18ClO2P
CCOP(=O)(C1=CC=CC=C1)C2=C(C=CC=C2Cl)C3=CC=CC=C3
1-chloro-2-[ethoxy(phenyl)phosphoryl]-3-phenylbenzene
ethyl {3-chloro-[1,1'-biphenyl]-2-yl}(phenyl)phosphinate
null
null
null
InChI=1S/C24H15F5N4O/c25-18-2-1-3-19(26)21(18)23-31-20(12-13-30)22(32-33-23)16-6-4-14(5-7-16)15-8-10-17(11-9-15)34-24(27,28)29/h1-11,20H,12H2,(H,31,33)
BGNHQNUDZIGWSW-UHFFFAOYSA-N
FC1=CC=CC(F)=C1C1=NN=C(C(CC#N)N1)C1=CC=C(C=C1)C1=CC=C(OC(F)(F)F)C=C1
C24H15F5N4O
null
null
2-[3-(2,6-difluorophenyl)-6-[4'-(trifluoromethoxy)-[1,1'-biphenyl]-4-yl]-4,5-dihydro-1,2,4-triazin-5-yl]acetonitrile
null
null
null
InChI=1S/C21H20BrF2IN2O3S/c1-21(2,3)19(29)30-16-15(18(28)27(4)26-17(16)25)14-12-9-11(22)7-5-10(12)6-8-13(14)31-20(23)24/h5,7,9,20H,6,8H2,1-4H3
BGNPQGWELFJQKL-UHFFFAOYSA-N
CN1N=C(I)C(OC(=O)C(C)(C)C)=C(C1=O)C1=C(CCC2=CC=C(Br)C=C12)SC(F)F
C21H20BrF2IN2O3S
null
null
5-{7-bromo-2-[(difluoromethyl)sulfanyl]-3,4-dihydronaphthalen-1-yl}-3-iodo-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C14H16BrN5O7/c1-7-5-18-8(6-17-7)12(23)25-13(10(21)16-2)26-14(24)27-19-9(15)11(22)20(3)4/h5-6,13H,1-4H3,(H,16,21)/b19-9-
BGNQSWBAKCDQEU-OCKHKDLRSA-N
CNC(=O)C(OC(=O)O\N=C(/Br)C(=O)N(C)C)OC(=O)C1=NC=C(C)N=C1
C14H16BrN5O7
CNC(=O)C(OC(=O)ON=C(Br)C(=O)N(C)C)OC(=O)C1=NC=C(C)N=C1
null
[({[(Z)-[bromo(dimethylcarbamoyl)methylidene]amino]oxy}carbonyl)oxy](methylcarbamoyl)methyl 5-methylpyrazine-2-carboxylate
null
null
null
InChI=1S/C25H24ClN7O4S/c1-38(36,37)22-12-21(33(31-22)15-5-6-16-17(11-15)23(28)29-13-19(16)27)24(34)30-20-7-4-14(10-18(20)26)25(35)32-8-2-3-9-32/h4-7,10-13H,2-3,8-9,27H2,1H3,(H2,28,29)(H,30,34)
BGNRODFHCMIXGW-UHFFFAOYSA-N
C[S](=O)(=O)C1=NN(C(=C1)C(=O)NC1=C(Cl)C=C(C=C1)C(=O)N1CCCC1)C1=CC2=C(C=C1)C(N)=CN=C2N
C25H24ClN7O4S
null
null
N-[2-chloro-4-(pyrrolidine-1-carbonyl)phenyl]-1-(1,4-diaminoisoquinolin-7-yl)-3-methanesulfonyl-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C45H27NO/c1-2-11-33-29(10-1)25-32(34-17-9-19-42-45(34)39-16-7-8-18-41(39)47-42)26-40(33)44-37-14-5-3-12-35(37)43(36-13-4-6-15-38(36)44)30-20-21-31-27-46-23-22-28(31)24-30/h1-27H
BGNVMMBATWTQRO-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=C(C=CC=C12)C1=CC2=C(C=CC=C2)C(=C1)C1=C2C=CC=CC2=C(C2=CC3=C(C=C2)C=NC=C3)C2=C1C=CC=C2
C45H27NO
O1C2=CC=CC=C2C2=C(C=CC=C12)C1=CC2=C(C=CC=C2)C(=C1)C1=C2C=CC=CC2=C(C2=CC3=C(C=C2)C=NC=C3)C2=C1C=CC=C2
null
6-[10-(3-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl}naphthalen-1-yl)anthracen-9-yl]isoquinoline
null
null
null
InChI=1S/C50H66N10O16S2/c1-25(2)41(59-49(74)42(26(3)61)60-47(72)34(56-43(68)32(51)23-77)17-27-7-5-4-6-8-27)48(73)53-22-38(64)54-35(20-40(66)67)46(71)57-33(18-28-9-13-30(62)14-10-28)45(70)58-37(24-78)44(69)52-21-39(65)55-36(50(75)76)19-29-11-15-31(63)16-12-29/h4-16,25-26,32-37,41-42,61-63,77-78H,17-24,51H2,1-3H3,(H,52,6...
BGNWHSXZQIARIF-PVQNXMDUSA-N
[H]N[C@@H](CS)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C50H66N10O16S2
null
null
(3S)-3-{2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2R)-2-amino-3-sulfanylpropanamido]-3-phenylpropanamido]-3-hydroxybutanamido]-3-methylbutanamido]acetamido}-3-{[(1S)-1-{[(1R)-1-[({[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}methyl)carbamoyl]-2-sulfanylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}propanoic acid
null
null
null
InChI=1S/6CH3.4Ga.4HN/h6*1H3;;;;;4*1H/q6*-1;2*+3;2*+4;4*-2
BGNXWOPRWFGJOC-UHFFFAOYSA-N
[CH3-][Ga+3]1([CH3-])[NH--][Ga+4]2([CH3-])[NH--]1[Ga+4]1([CH3-])[NH--][Ga+3]([CH3-])([CH3-])[NH--]21
C6H22Ga4N4
null
null
2,4,4,6,8,8-hexamethanuidyl-1N-tricyclo[4.2.0.0²,⁵]tetragallazane-2,2,2,2,4,4,4,6,6,6,6,8,8,8-tetradecakis(ylium)-1,1,3,3,5,5,7,7-octauide
null
null
null
InChI=1S/C21H32O4Si/c1-21(2,3)26(4,5)25-18-13-11-17(12-14-18)19(22)20(23)24-15-16-9-7-6-8-10-16/h6-10,17-18H,11-15H2,1-5H3/t17-,18+
BGNZDYFBYFZYGB-HDICACEKSA-N
CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H](CC1)C(=O)C(=O)OCC1=CC=CC=C1
C21H32O4Si
null
null
benzyl 2-oxo-2-[(1s,4s)-4-[(tert-butyldimethylsilyl)oxy]cyclohexyl]acetate
null
null
null
InChI=1S/C19H30O2/c1-2-19-11-16(20)18-13-6-4-3-5-12(13)7-8-14(18)15(19)9-10-17(19)21/h3,5,12-18,20-21H,2,4,6-11H2,1H3/t12-,13-,14-,15-,16+,17-,18+,19-/m0/s1
BGOBHLLGTVHYKN-OTMXHXQLSA-N
[H][C@@]12CC[C@H](O)[C@@]1(CC)C[C@@H](O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C=CCC[C@]12[H]
C19H30O2
[H]C12CCC(O)C1(CC)CC(O)C1([H])C2([H])CCC2([H])C=CCCC12[H]
null
(1S,3aS,3bS,5aR,9aS,9bR,10R,11aS)-11a-ethyl-1H,2H,3H,3aH,3bH,4H,5H,5aH,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,10-diol
null
null
null
InChI=1S/C44H68N16O13/c1-22(2)34(58-36(65)26(45)15-24-17-48-20-51-24)40(69)53-23(3)35(64)57-30(19-61)42(71)59-13-5-8-31(59)39(68)55-28(10-11-33(62)63)38(67)54-27(7-4-12-50-44(46)47)37(66)56-29(16-25-18-49-21-52-25)41(70)60-14-6-9-32(60)43(72)73/h17-18,20-23,26-32,34,61H,4-16,19,45H2,1-3H3,(H,48,51)(H,49,52)(H,53,69)(H,...
BGOBIWAVOABKLQ-OAPHOBLVSA-N
CC(C)[C@H](NC(=O)[C@@H](N)CC1=CN=CN1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(O)=O
C44H68N16O13
null
null
(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]-3-methylbutanamido]propanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-4-carboxybutanamido]-5-carbamimidamidopentanamido]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
null
null
null
InChI=1S/C10H8N2O4/c13-10-5-8(6-16-10)11-7-1-3-9(4-2-7)12(14)15/h1-5,11H,6H2
BGOCKBFRLOQHDY-UHFFFAOYSA-N
O=C1OCC(NC2=CC=C(C=C2)[N](=O)=O)=C1
C10H8N2O4
null
null
4-[(4-nitrophenyl)amino]-2,5-dihydrofuran-2-one
null
null
null
InChI=1S/C17H8Cl5F2IN2O/c18-11-12(19)14(21)16(15(22)13(11)20)27-5-4-10(26-27)28-6-8-7(17(23)24)2-1-3-9(8)25/h1-5,17H,6H2
BGOJKAQEVLYMRX-UHFFFAOYSA-N
FC(F)C1=C(COC2=NN(C=C2)C2=C(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl)C(I)=CC=C1
C17H8Cl5F2IN2O
null
null
3-{[2-(difluoromethyl)-6-iodophenyl]methoxy}-1-(2,3,4,5,6-pentachlorophenyl)-1H-pyrazole
null
null
null
InChI=1S/C34H20N2O/c1-2-9-24-23(8-1)20-35-33-31(24)28-11-3-5-14-29(28)36-32(33)22-18-16-21(17-19-22)25-12-7-13-27-26-10-4-6-15-30(26)37-34(25)27/h1-20H
BGOJVTYVNZNYIJ-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC=CC(=C12)C1=CC=C(C=C1)C1=NC2=CC=CC=C2C2=C3C=CC=CC3=CN=C12
C34H20N2O
C1=CC=C2C(=C1)C=NC3=C2C4=CC=CC=C4N=C3C5=CC=C(C=C5)C6=CC=CC7=C6OC8=CC=CC=C78
6-(4-dibenzofuran-4-ylphenyl)isoquinolino[3,4-c]quinoline
9-(4-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}phenyl)-8,11-diazatetracyclo[8.8.0.0²,⁷.0¹³,¹⁸]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
null
{"us":1}
null
InChI=1S/C10H18O4.H2O.Tb/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;;/h1-8H2,(H,11,12)(H,13,14);1H2;
BGOJWISOERPGFE-UHFFFAOYSA-N
O.[Tb].OC(=O)CCCCCCCCC(O)=O
C10H20O5Tb
null
null
decanedioic acid hydrate terbium
null
null
null
InChI=1S/C17H15ClN2O2/c1-9-7-12(19)4-6-15(9)20-16(21)10(2)14-8-11(18)3-5-13(14)17(20)22/h3-8,10H,19H2,1-2H3
BGOLITOTZVQGMJ-UHFFFAOYSA-N
CC1C(=O)N(C(=O)C2=CC=C(Cl)C=C12)C1=C(C)C=C(N)C=C1
C17H15ClN2O2
null
null
2-(4-amino-2-methylphenyl)-6-chloro-4-methyl-1,2,3,4-tetrahydroisoquinoline-1,3-dione
null
null
null
InChI=1S/C49H83N17O17/c1-23(2)36(64-44(78)34-12-9-17-66(34)47(81)28(51)18-27-19-54-22-56-27)45(79)65-37(26(5)69)46(80)61-30(11-8-16-55-49(52)53)41(75)62-32(20-67)43(77)60-31(13-14-35(70)71)42(76)59-29(10-6-7-15-50)40(74)58-24(3)38(72)57-25(4)39(73)63-33(21-68)48(82)83/h19,22-26,28-34,36-37,67-69H,6-18,20-21,50-51H2,1-5...
BGOMTBXJHMHNJX-FFXQCGQKSA-N
CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CN=CN1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(O)=O
C49H83N17O17
null
null
(4S)-4-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}pentyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-{[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]-3-hydroxybutanamido]-5-carbamimidamidopentanamido...
null
null
null
InChI=1S/C25H23N3O2.C2HF3O2/c1-2-30-25(29)23-16-28(14-20-11-5-8-17-7-3-4-12-21(17)20)15-22(23)18-9-6-10-19(13-18)24(26)27;3-2(4,5)1(6)7/h3-13,15-16H,2,14H2,1H3,(H3,26,27);(H,6,7)
BGOMUCCPGCFAGH-UHFFFAOYSA-N
CCOC(=O)C1=CN(C=C1C2=CC(=CC=C2)C(=N)N)CC3=CC=CC4=CC=CC=C43.C(=O)(C(F)(F)F)O
C27H24F3N3O4
CCOC(=O)C1=CN(C=C1C2=CC(=CC=C2)C(=N)N)CC3=CC=CC4=CC=CC=C43.C(=O)(C(F)(F)F)O
ethyl 4-(3-carbamimidoylphenyl)-1-(naphthalen-1-ylmethyl)pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
ethyl 4-(3-carbamimidoylphenyl)-1-[(naphthalen-1-yl)methyl]-1H-pyrrole-3-carboxylate; trifluoroacetic acid
{"alternativeParents":["CHEMONTID:0000023","CHEMONTID:0002554","CHEMONTID:0002279","CHEMONTID:0003890","CHEMONTID:0003000","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0004139","CHEMONTID:0001045","CHEMONTID:0003152","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0001517","CHEMONTID:0001027","CHEMONTID:000394...
{"ep":2,"us":1,"wo":1}
null
InChI=1S/N2.Ni.O/c1-2;;/q;+1;
BGOMYNQRRHYVLN-UHFFFAOYSA-N
O=[Ni+][N]#N
N2NiO
null
null
1-(oxonickeliylium)-1λ⁵-diazyn-1-yl
null
null
null
InChI=1S/C11H9FN2O3/c1-2-14-9-3-7(12)8(13-6-15)4-10(9)17-5-11(14)16/h3-4H,2,5H2,1H3
BGONIEDDDCOFHT-UHFFFAOYSA-N
CCN1C(=O)COC2=C1C=C(C(=C2)N=C=O)F
C11H9FN2O3
CCN1C(=O)COC2=C1C=C(C(=C2)N=C=O)F
4-ethyl-6-fluoro-7-isocyanato-1,4-benzoxazin-3-one
4-ethyl-6-fluoro-7-isocyanato-3,4-dihydro-2H-1,4-benzoxazin-3-one
{"alternativeParents":["CHEMONTID:0002108","CHEMONTID:0000128","CHEMONTID:0002448","CHEMONTID:0001031","CHEMONTID:0001664","CHEMONTID:0000160","CHEMONTID:0000501","CHEMONTID:0003633","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"...
{"ep":1,"us":1,"wo":1}
null
InChI=1S/C12H12N2O.C7H13O5P/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;1-13(12,4-2-6(8)9)5-3-7(10)11/h1-8H,13-14H2;2-5H2,1H3,(H,8,9)(H,10,11)
BGORCYJAGIYJSU-UHFFFAOYSA-N
C[P](=O)(CCC(O)=O)CCC(O)=O.NC1=CC=C(OC2=CC=C(N)C=C2)C=C1
C19H25N2O6P
CP(=O)(CCC(O)=O)CCC(O)=O.NC1=CC=C(OC2=CC=C(N)C=C2)C=C1
null
3-[(2-carboxyethyl)(methyl)phosphoryl]propanoic acid; 4-(4-aminophenoxy)aniline
null
null
null
InChI=1S/C23H19N3O3S/c1-28-14-8-9-19-18(12-14)21(16-6-4-5-7-17(16)23(27)29-2)26-22(25-19)20-13-15(30-3)10-11-24-20/h4-13H,1-3H3
BGOSNBUTKOMVGW-UHFFFAOYSA-N
COC(=O)C1=C(C=CC=C1)C1=NC(=NC2=C1C=C(OC)C=C2)C1=CC(SC)=CC=N1
C23H19N3O3S
null
null
methyl 2-{6-methoxy-2-[4-(methylsulfanyl)pyridin-2-yl]quinazolin-4-yl}benzoate
null
null
null
InChI=1S/C17H12Cl2N2O2/c1-10(22)21-7-6-11-8-13(3-5-16(11)21)20-17(23)14-9-12(18)2-4-15(14)19/h2-9H,1H3,(H,20,23)
BGOXBPASRCTMLL-UHFFFAOYSA-N
CC(=O)N1C=CC2=C1C=CC(=C2)NC(=O)C3=C(C=CC(=C3)Cl)Cl
C17H12Cl2N2O2
CC(=O)N1C=CC2=C1C=CC(=C2)NC(=O)C3=C(C=CC(=C3)Cl)Cl
N-(1-acetylindol-5-yl)-2,5-dichlorobenzamide
N-(1-acetyl-1H-indol-5-yl)-2,5-dichlorobenzamide
null
null
null
InChI=1S/C19H20N2/c20-15-18-6-8-19(9-7-18)21-12-10-17(11-13-21)14-16-4-2-1-3-5-16/h1-9,17H,10-14H2
BGOXFZFJYRDVQH-UHFFFAOYSA-N
N#CC1=CC=C(C=C1)N1CCC(CC2=CC=CC=C2)CC1
C19H20N2
C1CN(CCC1CC2=CC=CC=C2)C3=CC=C(C=C3)C#N
4-(4-benzylpiperidin-1-yl)benzonitrile
4-(4-benzylpiperidin-1-yl)benzonitrile
{"alternativeParents":["CHEMONTID:0000303","CHEMONTID:0003901","CHEMONTID:0001530","CHEMONTID:0000284","CHEMONTID:0003899","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003090","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic ...
{"us":2,"wo":2}
null
InChI=1S/C23H22BrN3O3/c1-6-27-21(28)18(19(20(24)26-27)30-22(29)23(3,4)5)17-15(12-25)10-9-14-8-7-13(2)11-16(14)17/h7-11H,6H2,1-5H3
BGOXJFUXZDGPDH-UHFFFAOYSA-N
CCN1N=C(Br)C(OC(=O)C(C)(C)C)=C(C1=O)C1=C(C=CC2=C1C=C(C)C=C2)C#N
C23H22BrN3O3
null
null
3-bromo-5-(2-cyano-7-methylnaphthalen-1-yl)-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C13H6BrClIN5O/c14-7-3-9(22-13-20-5-8(16)6-21-13)10(19-4-7)11-12(15)18-2-1-17-11/h1-6H
BGOZRJAMHJWJRN-UHFFFAOYSA-N
ClC1=NC=CN=C1C1=C(OC2=NC=C(I)C=N2)C=C(Br)C=N1
C13H6BrClIN5O
null
null
2-{5-bromo-3-[(5-iodopyrimidin-2-yl)oxy]pyridin-2-yl}-3-chloropyrazine
null
null
null
InChI=1S/C27H45NO3/c1-6-15-20(3)16-13-11-9-8-10-12-14-17-23-24(7-2)28-25(22-18-19-22)21(4)26(23)31-27(29)30-5/h20,22H,6-19H2,1-5H3
BGPDDJVNZQRETC-UHFFFAOYSA-N
CCCC(C)CCCCCCCCCC1=C(CC)N=C(C2CC2)C(C)=C1OC(=O)OC
C27H45NO3
null
null
2-cyclopropyl-6-ethyl-3-methyl-5-(10-methyltridecyl)pyridin-4-yl methyl carbonate
null
null
null
InChI=1S/C22H18ClF5N6O2S/c1-4-11-8-12(18-19(36-22(26,27)28)20(25)29-32(18)2)14(23)9-17(11)37-10-13-15(24)6-5-7-16(13)34-21(35)33(3)30-31-34/h5-9H,4,10H2,1-3H3
BGPIVVKNQDTAQN-UHFFFAOYSA-N
CCC1=C(SCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C=C(Cl)C(=C1)C1=C(OC(F)(F)F)C(F)=NN1C
C22H18ClF5N6O2S
null
null
1-{2-[({5-chloro-2-ethyl-4-[3-fluoro-1-methyl-4-(trifluoromethoxy)-1H-pyrazol-5-yl]phenyl}sulfanyl)methyl]-3-fluorophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H24N2O9Se/c1-12(25)30-11-16-18(31-13(2)26)19(32-14(3)27)20(34-15-7-5-4-6-8-15)21(33-16)24-10-9-17(28)23-22(24)29/h4-10,16,18-21H,11H2,1-3H3,(H,23,28,29)/t16-,18-,19+,20+,21+/m1/s1
BGPJGMBQXXEWQQ-TZMRYXNNSA-N
CC(=O)OC[C@H]1O[C@@H]([C@@H]([Se]C2=CC=CC=C2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)N1C=CC(=O)NC1=O
C22H24N2O9Se
CC(=O)OCC1OC(C([Se]C2=CC=CC=C2)C(OC(C)=O)C1OC(C)=O)N1C=CC(=O)NC1=O
[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-6-(2,4-dioxopyrimidin-1-yl)-5-phenylselanyloxan-2-yl]methyl acetate
[(2R,3R,4S,5S,6S)-3,4-bis(acetyloxy)-6-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-5-(phenylselanyl)oxan-2-yl]methyl acetate
null
null
null
InChI=1S/C11H11NO3S/c1-6(2)5-16-9-3-8(13)11-7(10(9)14)4-12-15-11/h3-4,6H,5H2,1-2H3
BGPLGXDLPBUWCU-UHFFFAOYSA-N
CC(C)CSC1=CC(=O)C2=C(C1=O)C=NO2
C11H11NO3S
CC(C)CSC1=CC(=O)C2=C(C1=O)C=NO2
5-(2-methylpropylsulfanyl)-1,2-benzoxazole-4,7-dione
5-[(2-methylpropyl)sulfanyl]-4,7-dihydro-1,2-benzoxazole-4,7-dione
{"intermediateNodes":["CHEMONTID:0000118"],"alternativeParents":["CHEMONTID:0004020","CHEMONTID:0000081","CHEMONTID:0004144","CHEMONTID:0002352","CHEMONTID:0003260","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Aryl ketone","Vinylogous thioester","...
{"wo":1}
null
InChI=1S/C13H19NO/c1-14-10-6-8-11-7-4-2-3-5-9-12(11)13(14)15/h6,10H,2-5,7-9H2,1H3
BGPNWOSUWHZHPW-UHFFFAOYSA-N
CN1C=CCC2=C(CCCCCC2)C1=O
C13H19NO
null
null
2-methyl-1H,2H,5H,6H,7H,8H,9H,10H,11H-cycloocta[c]azepin-1-one
null
null
null
InChI=1S/C31H42N2O5/c34-20-16-26-15-17-32-22-27(26)25-11-9-24(10-12-25)23-38-29-14-13-28(33-18-5-1-2-6-19-33)31(29)37-21-7-3-4-8-30(35)36/h3,7,9-12,15,17,22,28-29,31,34H,1-2,4-6,8,13-14,16,18-21,23H2,(H,35,36)/b7-3-/t28-,29+,31+/m0/s1
BGPOBSBSTJWARV-HVYQDUJKSA-N
C1CCCN(CC1)[C@H]2CC[C@H]([C@@H]2OC/C=C\CCC(=O)O)OCC3=CC=C(C=C3)C4=C(C=CN=C4)CCO
C31H42N2O5
O=C(O)CC/C=C\CO[C@H]1[C@H](OCc2ccc(-c3cnccc3CCO)cc2)CC[C@@H]1N1CCCCCC1
(Z)-6-[(1R,2S,5R)-2-(azepan-1-yl)-5-[[4-[4-(2-hydroxyethyl)pyridin-3-yl]phenyl]methoxy]cyclopentyl]oxyhex-4-enoic acid
(4Z)-6-{[(1R,2S,5R)-2-(azepan-1-yl)-5-({4-[4-(2-hydroxyethyl)pyridin-3-yl]phenyl}methoxy)cyclopentyl]oxy}hex-4-enoic acid
{"alternativeParents":["CHEMONTID:0002542","CHEMONTID:0003086","CHEMONTID:0000489","CHEMONTID:0000307","CHEMONTID:0001989","CHEMONTID:0000341","CHEMONTID:0000339","CHEMONTID:0004144","CHEMONTID:0004176","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0001167","CHEMONTID:0001205","CHEMONTID:0001137","CHEMONTID:000415...
null
null
InChI=1S/C7H7ClN2O2S/c8-5-1-2-7-6(3-5)9-4-10-13(7,11)12/h1-3,9-10H,4H2
BGPQXCKFEAZNNZ-UHFFFAOYSA-N
C1NC2=C(C=CC(=C2)Cl)S(=O)(=O)N1
C7H7ClN2O2S
C1NC2=C(C=CC(=C2)Cl)S(=O)(=O)N1
6-chloro-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine 1,1-dioxide
6-chloro-3,4-dihydro-2H-1λ⁶,2,4-benzothiadiazine-1,1-dione
{"alternativeParents":["CHEMONTID:0001585","CHEMONTID:0002448","CHEMONTID:0001030","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0002449"],"directParent":"CHEMONTID:0004292","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic ...
{"us":1}
null
InChI=1S/C11H13NO/c1-10-6-5-9-13-12(10)11-7-3-2-4-8-11/h2-8,10H,9H2,1H3/t10-/m1/s1
BGPRDHUQCFSSAU-SNVBAGLBSA-N
C[C@@H]1C=CCON1C1=CC=CC=C1
C11H13NO
CC1C=CCON1C1=CC=CC=C1
(3R)-3-methyl-2-phenyl-3,6-dihydrooxazine
(3R)-3-methyl-2-phenyl-3,6-dihydro-2H-1,2-oxazine
{"alternativeParents":["CHEMONTID:0004649","CHEMONTID:0004648","CHEMONTID:0002279","CHEMONTID:0004140","CHEMONTID:0000158","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004650","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C20H22N4O2S/c1-12-6-9-15-14(10-12)8-7-13-4-3-5-16(18(13)15)23-20-22-11-17(19(21)24-20)27(2,25)26/h6-11,16H,3-5H2,1-2H3,(H3,21,22,23,24)
BGPXUJVKSCAMLA-UHFFFAOYSA-N
CC1=CC=C2C(C=CC3=C2C(CCC3)NC2=NC=C(C(N)=N2)[S](C)(=O)=O)=C1
C20H22N4O2S
null
null
5-methanesulfonyl-N2-(7-methyl-1,2,3,4-tetrahydrophenanthren-4-yl)pyrimidine-2,4-diamine
null
null
null
InChI=1S/C13H10N2/c1-9-2-3-10-4-5-11-7-14-8-15-13(11)12(10)6-9/h2-8H,1H3
BGPYFJAVUGOEEI-UHFFFAOYSA-N
CC1=CC2=C3N=CN=CC3=CC=C2C=C1
C13H10N2
null
null
9-methylbenzo[h]quinazoline
null
null
null
InChI=1S/C33H26BrF3N6O2/c1-19-12-24-29(17-41(19)31(44)21-8-10-26(34)25(14-21)33(35,36)37)43-30(22(16-39-43)13-20-6-4-3-5-7-20)42(32(24)45)23-9-11-28-27(15-23)38-18-40(28)2/h3-11,14-16,18-19H,12-13,17H2,1-2H3/t19-/m0/s1
BGQAYUJMBJBUGH-IBGZPJMESA-N
C[C@H]1CC2=C(CN1C(=O)C3=CC(=C(C=C3)Br)C(F)(F)F)N4C(=C(C=N4)CC5=CC=CC=C5)N(C2=O)C6=CC7=C(C=C6)N(C=N7)C
C33H26BrF3N6O2
CC1CC2=C(CN1C(=O)C3=CC(=C(C=C3)Br)C(F)(F)F)N4C(=C(C=N4)CC5=CC=CC=C5)N(C2=O)C6=CC7=C(C=C6)N(C=N7)C
(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-(1-methylbenzimidazol-5-yl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-(1-methyl-1H-1,3-benzodiazol-5-yl)-2,3,7,12-tetraazatricyclo[7.4.0.0²,⁶]trideca-1(9),3,5-trien-8-one
null
null
null
InChI=1S/C33H30F2O4/c1-3-38-31(36)33(32(37)39-4-2,21-29(34)19-23-13-15-25-9-5-7-11-27(25)17-23)22-30(35)20-24-14-16-26-10-6-8-12-28(26)18-24/h5-20H,3-4,21-22H2,1-2H3/b29-19-,30-20-
BGQHVHIYTLFJKO-NAZWXXJZSA-N
CCOC(=O)C(C\C(F)=C\C1=CC2=C(C=CC=C2)C=C1)(C\C(F)=C\C1=CC2=C(C=CC=C2)C=C1)C(=O)OCC
C33H30F2O4
null
null
1,3-diethyl 2,2-bis[(2Z)-2-fluoro-3-(naphthalen-2-yl)prop-2-en-1-yl]propanedioate
null
null
null
InChI=1S/C27H28BrClN2O6/c1-15(2)36-27(34)37-25-21-13-30(22(32)14-35-19-8-6-5-7-9-19)17(4)12-31(21)26(33)24(25)23-16(3)10-18(29)11-20(23)28/h5-11,15,17,21H,12-14H2,1-4H3
BGQIMLBTGFWNCW-UHFFFAOYSA-N
CC(C)OC(=O)OC1=C(C(=O)N2CC(C)N(CC12)C(=O)COC1=CC=CC=C1)C1=C(Br)C=C(Cl)C=C1C
C27H28BrClN2O6
null
null
7-(2-bromo-4-chloro-6-methylphenyl)-3-methyl-6-oxo-2-(2-phenoxyacetyl)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-8-yl propan-2-yl carbonate
null
null
null
InChI=1S/C20H16ClF9N6O10S2/c1-3-44-17(40)34-33-14(38)15(45-9(37)6-48(2,42)43)46-16(39)32-13-10(47(41)20(28,29)30)11(19(25,26)27)35-36(13)12-8(21)4-7(5-31-12)18(22,23)24/h4-5,15H,3,6H2,1-2H3,(H,32,39)(H,33,38)(H,34,40)
BGQINYONYXEPAG-UHFFFAOYSA-N
CCOC(=O)NNC(=O)C(OC(=O)C[S](C)(=O)=O)OC(=O)NC1=C(C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C(F)(F)F)[S](=O)C(F)(F)F
C20H16ClF9N6O10S2
null
null
[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-trifluoromethanesulfinyl-3-(trifluoromethyl)-1H-pyrazol-5-yl}carbamoyl)oxy][N'-(ethoxycarbonyl)hydrazinecarbonyl]methyl 2-methanesulfonylacetate
null
null
null
InChI=1S/C23H18F4N6O3S2/c1-29-38(35,36)17-5-3-2-4-15(17)20-30-10-14(11-31-20)32-21(34)19-18(33-22(37-19)23(25,26)27)12-6-7-16(24)13(8-12)9-28/h2-8,10-11,29H,9,28H2,1H3,(H,32,34)
BGQKOOUUJYSXQG-UHFFFAOYSA-N
CN[S](=O)(=O)C1=C(C=CC=C1)C1=NC=C(NC(=O)C2=C(N=C(S2)C(F)(F)F)C2=CC(CN)=C(F)C=C2)C=N1
C23H18F4N6O3S2
null
null
4-[3-(aminomethyl)-4-fluorophenyl]-N-{2-[2-(methylsulfamoyl)phenyl]pyrimidin-5-yl}-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C54H36N4/c1-54(2)47-21-10-9-18-43(47)44-28-27-38(32-48(44)54)42-19-11-20-45-46-29-26-35-14-7-8-17-41(35)49(46)58(50(42)45)53-56-51(39-24-22-33-12-3-5-15-36(33)30-39)55-52(57-53)40-25-23-34-13-4-6-16-37(34)31-40/h3-32H,1-2H3
BGQLOYDRKULNAJ-UHFFFAOYSA-N
CC1(C2=CC=CC=C2C3=C1C=C(C=C3)C4=CC=CC5=C4N(C6=C5C=CC7=CC=CC=C76)C8=NC(=NC(=N8)C9=CC1=CC=CC=C1C=C9)C1=CC2=CC=CC=C2C=C1)C
C54H36N4
CC1(C2=CC=CC=C2C3=C1C=C(C=C3)C4=CC=CC5=C4N(C6=C5C=CC7=CC=CC=C76)C8=NC(=NC(=N8)C9=CC1=CC=CC=C1C=C9)C1=CC2=CC=CC=C2C=C1)C
10-(9,9-dimethylfluoren-2-yl)-11-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)benzo[a]carbazole
2-[10-(9,9-dimethyl-9H-fluoren-2-yl)-11H-benzo[a]carbazol-11-yl]-4,6-bis(naphthalen-2-yl)-1,3,5-triazine
null
null
null
InChI=1S/C18H15BrFN3OS/c1-23-14(10-17(24)22-16-5-3-2-4-15(16)20)11-25-18(23)21-13-8-6-12(19)7-9-13/h2-9,11H,10H2,1H3,(H,22,24)
BGQMUQODEMMXLE-UHFFFAOYSA-N
CN1C(CC(=O)NC2=C(F)C=CC=C2)=CSC1=NC1=CC=C(Br)C=C1
C18H15BrFN3OS
null
null
2-{2-[(4-bromophenyl)imino]-3-methyl-2,3-dihydro-1,3-thiazol-4-yl}-N-(2-fluorophenyl)acetamide
null
null
null
InChI=1S/C9H7Cl2FO2/c1-9(12,8(13)14)5-3-2-4-6(10)7(5)11/h2-4H,1H3,(H,13,14)/t9-/m0/s1
BGQOCQRWGGEHQM-VIFPVBQESA-N
C[C@@](F)(C(O)=O)C1=C(Cl)C(Cl)=CC=C1
C9H7Cl2FO2
null
null
(2S)-2-(2,3-dichlorophenyl)-2-fluoropropanoic acid
null
null
null
InChI=1S/C25H20Cl3F2N3O/c1-24(2,3)9-8-16-4-6-17(7-5-16)23(25(29,30)18-12-31-15-32-13-18)33-34-14-20-21(27)10-19(26)11-22(20)28/h4-7,10-13,15H,14H2,1-3H3
BGQOGTXNRBEULN-UHFFFAOYSA-N
CC(C)(C)C#CC1=CC=C(C=C1)C(=NOCC1=C(Cl)C=C(Cl)C=C1Cl)C(F)(F)C1=CN=CN=C1
C25H20Cl3F2N3O
CC(C)(C)C#CC1=CC=C(C=C1)C(=NOCC1=C(Cl)C=C(Cl)C=C1Cl)C(F)(F)C1=CN=CN=C1
null
{1-[4-(3,3-dimethylbut-1-yn-1-yl)phenyl]-2,2-difluoro-2-(pyrimidin-5-yl)ethylidene}[(2,4,6-trichlorophenyl)methoxy]amine
null
null
null
InChI=1S/C25H21Cl2F3N4O3/c1-4-14-10-15(23-19(27)11-16(26)12-22(23)36-3)8-9-21(14)37-13-17-18(25(28,29)30)6-5-7-20(17)34-24(35)33(2)31-32-34/h5-12H,4,13H2,1-3H3
BGQXSDQONZCAPZ-UHFFFAOYSA-N
CCC1=C(OCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)C=CC(=C1)C1=C(OC)C=C(Cl)C=C1Cl
C25H21Cl2F3N4O3
null
null
1-{2-[({2',4'-dichloro-3-ethyl-6'-methoxy-[1,1'-biphenyl]-4-yl}oxy)methyl]-3-(trifluoromethyl)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H18F3NO5/c1-3-24-14(22)12(10(2)21)13(16(17,18)19)20-15(23)25-9-11-7-5-4-6-8-11/h4-8,12-13H,3,9H2,1-2H3,(H,20,23)/t12?,13-/m1/s1
BGQZQYMOFJMOBI-ZGTCLIOFSA-N
CCOC(=O)C([C@@H](NC(=O)OCC1=CC=CC=C1)C(F)(F)F)C(C)=O
C16H18F3NO5
null
null
ethyl (3R)-2-acetyl-3-{[(benzyloxy)carbonyl]amino}-4,4,4-trifluorobutanoate
null
null
null
InChI=1S/C16H9F4N5O2/c1-2-9-5-6-21-13(14(9)26-15-22-7-10(17)8-23-15)11-3-4-12(25-24-11)27-16(18,19)20/h2-8H,1H2
BGRAMRWGITWOPA-UHFFFAOYSA-N
FC1=CN=C(OC2=C(N=CC=C2C=C)C2=CC=C(OC(F)(F)F)N=N2)N=C1
C16H9F4N5O2
null
null
3-{4-ethenyl-3-[(5-fluoropyrimidin-2-yl)oxy]pyridin-2-yl}-6-(trifluoromethoxy)pyridazine
null
null
null
InChI=1S/C27H33Cl4N3O/c28-21-7-6-20(23(30)16-21)15-19-5-4-13-34(18-19)14-12-27(10-2-1-3-11-27)33-26(35)32-25-9-8-22(29)17-24(25)31/h6-9,16-17,19H,1-5,10-15,18H2,(H2,32,33,35)
BGRDJDPEYLQMMA-UHFFFAOYSA-N
ClC1=CC(Cl)=C(CC2CCCN(CCC3(CCCCC3)NC(=O)NC3=C(Cl)C=C(Cl)C=C3)C2)C=C1
C27H33Cl4N3O
null
null
1-(2,4-dichlorophenyl)-3-[1-(2-{3-[(2,4-dichlorophenyl)methyl]piperidin-1-yl}ethyl)cyclohexyl]urea
null
null
null
InChI=1S/C15H9BrClFO4.2C12H11N/c16-9-3-8(4-10(18)6-9)7-1-2-12(17)11(5-7)13(14(19)20)15(21)22;2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-6,13H,(H,19,20)(H,21,22);2*1-10,13H
BGRDWYNPTJHGLU-UHFFFAOYSA-N
OC(=O)C(C(O)=O)C1=CC(=CC=C1Cl)C1=CC(Br)=CC(F)=C1.N(C1=CC=CC=C1)C1=CC=CC=C1.N(C1=CC=CC=C1)C1=CC=CC=C1
C39H31BrClFN2O4
null
null
2-{3'-bromo-4-chloro-5'-fluoro-[1,1'-biphenyl]-3-yl}propanedioic acid; bis(N-phenylaniline)
null
null
null
InChI=1S/C19H14N2O/c1-2-8-15(9-3-1)18-13-22-19(21-18)20-17-12-6-10-14-7-4-5-11-16(14)17/h1-13H,(H,20,21)
BGRFDDLVHUYATR-UHFFFAOYSA-N
N(C1=NC(=CO1)C1=CC=CC=C1)C1=CC=CC2=C1C=CC=C2
C19H14N2O
null
null
N-(naphthalen-1-yl)-4-phenyl-1,3-oxazol-2-amine
null
null
null
InChI=1S/C40H36N2O5/c1-2-40(43)47-23-22-46-21-20-45-19-18-44-17-16-42-38-9-4-3-8-36(38)37-27-35(14-15-39(37)42)31-7-5-6-30(25-31)34-13-12-32-24-29(28-41)10-11-33(32)26-34/h2-15,24-27H,1,16-23H2
BGRFOJORJONRKK-UHFFFAOYSA-N
C=CC(=O)OCCOCCOCCOCCN1C2=CC=CC=C2C2=CC(=CC=C12)C1=CC(=CC=C1)C1=CC2=C(C=C1)C=C(C=C2)C#N
C40H36N2O5
null
null
2-{2-[2-(2-{3-[3-(6-cyanonaphthalen-2-yl)phenyl]-9H-carbazol-9-yl}ethoxy)ethoxy]ethoxy}ethyl prop-2-enoate
null
null
null
InChI=1S/C21H11Cl2F8N5O3S/c1-35-19(37)36(34-33-35)12-3-2-4-13(39-18(24)25)9(12)7-38-14-6-11(22)8(5-10(14)20(26,27)28)15-16(21(29,30)31)32-17(23)40-15/h2-6,18H,7H2,1H3
BGRFSNDHUZVWGN-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C3=C(N=C(Cl)S3)C(F)(F)F)C(Cl)=C2)C(F)(F)F)C(OC(F)F)=CC=C1
C21H11Cl2F8N5O3S
null
null
1-[2-({5-chloro-4-[2-chloro-4-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(trifluoromethyl)phenoxy}methyl)-3-(difluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C6H11F3N2O/c1-5(2,10)4(12)11-3-6(7,8)9/h3,10H2,1-2H3,(H,11,12)
BGRGJBOGEGKINC-UHFFFAOYSA-N
CC(C)(C(=O)NCC(F)(F)F)N
C6H11F3N2O
CC(C)(C(=O)NCC(F)(F)F)N
2-amino-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
2-amino-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
null
{"jp":1,"wo":1,"ca":1,"us":14}
null
InChI=1S/2C6H17NP.B10H10/c2*1-4-8(7,5-2)6-3;1-3-4(1)6(1)5(1,3)8(3)2-7(3,4,8)9(2,4,6)10(2,5,6)8/h2*4-7H2,1-3H3;1-10H/q2*+1;
BGRGQCGTIHTMFM-UHFFFAOYSA-N
CC[P+](N)(CC)CC.CC[P+](N)(CC)CC.[BH]123[BH]456[BH]117[BH]228[BH]343[BH]545[BH]9%10[BH]614[BH]729[BH]835%10
C12H44B10N2P2
null
null
1λ⁶,2λ⁶,3λ⁶,4λ⁶,5λ⁶,6λ⁶,7λ⁵,8λ⁶,9λ⁶,10λ⁵-pentadecacyclo[4.4.0.0¹,⁵.0¹,⁹.0²,⁴.0²,⁵.0²,¹⁰.0³,⁸.0³,⁹.0³,¹⁰.0⁴,⁷.0⁴,⁸.0⁵,⁷.0⁶,⁸.0⁶,⁹]decaborane; bis(aminotriethylphosphanium)
null
null
null
InChI=1S/C22H22ClN3O4S/c1-6-9-26-20(27)17(18(19(23)25-26)30-21(28)22(2,3)4)16-13-10-12(29-5)7-8-14(13)31-15(16)11-24/h7-8,10H,6,9H2,1-5H3
BGRGVIJZYLHJJH-UHFFFAOYSA-N
CCCN1N=C(Cl)C(OC(=O)C(C)(C)C)=C(C2=C(SC3=CC=C(OC)C=C23)C#N)C1=O
C22H22ClN3O4S
null
null
3-chloro-5-(2-cyano-5-methoxy-1-benzothiophen-3-yl)-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C28H32N4O10/c1-28(2,3)42-27(40)29-17(13-14-8-9-15-6-4-5-7-16(15)12-14)23(36)31-19(25(37)38)22-20(34)21(35)24(41-22)32-11-10-18(33)30-26(32)39/h4-12,17,19-22,24,34-35H,13H2,1-3H3,(H,29,40)(H,31,36)(H,37,38)(H,30,33,39)/t17-,19-,20-,21+,22+,24+/m0/s1
BGRIYMGELPTEDN-YMDVVEJLSA-N
[H][C@@]1(O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O)[C@H](NC(=O)[C@H](CC1=CC2=C(C=CC=C2)C=C1)NC(=O)OC(C)(C)C)C(O)=O
C28H32N4O10
[H]C1(OC(C(O)C1O)N1C=CC(=O)NC1=O)C(NC(=O)C(CC1=CC2=C(C=CC=C2)C=C1)NC(=O)OC(C)(C)C)C(O)=O
null
(2S)-2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(naphthalen-2-yl)propanamido]-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
null
null
null
InChI=1S/C54H60B2N2S/c1-50(2,3)31-16-21-35(22-17-31)57-41-24-19-34(53(10,11)12)28-39(41)56-45-37-27-33(52(7,8)9)20-25-43(37)59-49(45)58-40-23-18-32(51(4,5)6)26-36(40)38-30-55-44(54(13,14)15)29-42(57)46(55)47(56)48(38)58/h16-30H,1-15H3
BGRJTEYSGBWKOQ-UHFFFAOYSA-N
CC(C)(C)C1=CC2=C3B1C=C1C4=CC(=CC=C4N4C5=C(B(C6=CC(=CC=C6N2C2=CC=C(C=C2)C(C)(C)C)C(C)(C)C)C3=C14)C1=CC(=CC=C1S5)C(C)(C)C)C(C)(C)C
C54H60B2N2S
null
null
4,14,21,28-tetra-tert-butyl-25-(4-tert-butylphenyl)-10-thia-8,25-diaza-18,29-diboranonacyclo[27.3.1.0²,⁷.0⁸,³².0⁹,¹⁷.0¹¹,¹⁶.0¹⁸,³¹.0¹⁹,²⁴.0²⁶,³⁰]tritriaconta-1(33),2,4,6,9(17),11,13,15,19,21,23,26(30),27,31-tetradecaene
null
null
null
InChI=1S/C112H220N68O24.Gd/c113-97(114)145-33-1-17-61(161-77(181)57-177-49-51-178(58-78(182)183)53-55-180(60-80(186)187)56-54-179(52-50-177)59-79(184)185)81(188)162-62(18-2-34-146-98(115)116)82(189)163-63(19-3-35-147-99(117)118)83(190)164-64(20-4-36-148-100(119)120)84(191)165-65(21-5-37-149-101(121)122)85(192)166-66(22...
BGRKAULNISBRCK-UHFFFAOYSA-K
C(C(=O)NC(C(NC(C(=O)NC(C([O-])=O)CCCNC(=N)N)CCCNC(N)=N)=O)CCCNC(N)=N)(NC(C(CCCNC(=N)N)NC(=O)C(CCCNC(N)=N)NC(C(NC(C(NC(=O)C(CCCNC(N)=N)NC(C(NC(C(NC(=O)C(NC(=O)C(CCCNC(=N)N)NC(C(NC(C(CCCNC(N)=N)NC(C(NC(C[N]12CC[N]34CC([O-][Gd+3]13135[O-]C(C[N]1(CC2)CC[N]3(CC4)CC(=O)[O-]5)=O)=O)=O)CCCNC(N)=N)=O)=O)CCCNC(N)=N)=O)CCCNC(N)=N...
C112H217GdN68O24
null
null
null
null
null
null
InChI=1S/C30H29ClNO6PS/c1-21-12-15-25(16-13-21)40(34,35)32-22(2)27-20-23(31)14-17-28(27)38-39(33,24-8-4-3-5-9-24)29-11-7-6-10-26(29)30-36-18-19-37-30/h3-17,20,22,30,32H,18-19H2,1-2H3/t22-,39+/m1/s1
BGRKYKAVMJRXKR-HEWAONCGSA-N
CC1=CC=C(C=C1)S(=O)(=O)N[C@H](C)C2=C(C=CC(=C2)Cl)O[P@@](=O)(C3=CC=CC=C3)C4=CC=CC=C4C5OCCO5
C30H29ClNO6PS
CC1=CC=C(C=C1)S(=O)(=O)NC(C)C2=C(C=CC(=C2)Cl)OP(=O)(C3=CC=CC=C3)C4=CC=CC=C4C5OCCO5
N-[(1R)-1-[5-chloro-2-[[2-(1,3-dioxolan-2-yl)phenyl]-phenylphosphoryl]oxyphenyl]ethyl]-4-methylbenzenesulfonamide
(S)-(4-chloro-2-[(1R)-1-(4-methylbenzenesulfonamido)ethyl]phenyl [2-(1,3-dioxolan-2-yl)phenyl](phenyl)phosphinate)
{"intermediateNodes":["CHEMONTID:0003276"],"alternativeParents":["CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0004742","CHEMONTID:0001099","CHEMONTID:0001585","CHEMONTID:0001030","CHEMONTID:0001316","CHEMONTID:0003137","CHEMONTID:0004140","CHEMONTID:0001656","CHEMONTID:0004150","CHEMONTID:0003940","CHEMONTID:0001...
{"us":2}
null
InChI=1S/C23H20F5N5O4/c1-11(2)20-19(29-21(25)37-20)12-8-14(23(26,27)28)18(9-15(12)24)36-10-13-16(6-5-7-17(13)35-4)33-22(34)32(3)30-31-33/h5-9,11H,10H2,1-4H3
BGRQUAJVGNQSLT-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C2=C(OC(F)=N2)C(C)C)C(F)=C1)C(F)(F)F
C23H20F5N5O4
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C2=C(OC(F)=N2)C(C)C)C(F)=C1)C(F)(F)F
null
1-[2-({5-fluoro-4-[2-fluoro-5-(propan-2-yl)-1,3-oxazol-4-yl]-2-(trifluoromethyl)phenoxy}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/2C8H20N.4Cl.Ni/c2*1-5-9(6-2,7-3)8-4;;;;;/h2*5-8H2,1-4H3;;;;;/q2*+1;4*-1;+2/i;;;;;;1+2
BGRSOGMHLPDIIP-ZKPGHZHMSA-N
[Cl-][61Ni++]([Cl-])([Cl-])[Cl-].CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC
C16H40Cl4N2Ni
null
null
null
null
null
null
InChI=1S/C26H25N3OS/c1-15-8-12-20(27-24(15)17-9-10-17)26-28-19-6-5-7-22(31-4)23(19)25(29-26)18-11-13-21(30-3)16(2)14-18/h5-8,11-14,17H,9-10H2,1-4H3
BGRSPSYGHLLFAR-UHFFFAOYSA-N
COC1=C(C)C=C(C=C1)C1=NC(=NC2=C1C(SC)=CC=C2)C1=CC=C(C)C(=N1)C1CC1
C26H25N3OS
null
null
2-(6-cyclopropyl-5-methylpyridin-2-yl)-4-(4-methoxy-3-methylphenyl)-5-(methylsulfanyl)quinazoline
null
null
null
InChI=1S/C19H19ClF4N6O4S/c1-3-5-30-18(34-9-19(23,24)17(21)22)27-16(31)15(28-30)14-12(35(32,33)4-2)6-11(7-25-14)29-8-13(20)26-10-29/h6-8,10,17H,3-5,9H2,1-2H3
BGRTYQDYQKKYRA-UHFFFAOYSA-N
CCCN1N=C(C(=O)N=C1OCC(F)(F)C(F)F)C1=C(C=C(C=N1)N1C=NC(Cl)=C1)[S](=O)(=O)CC
C19H19ClF4N6O4S
CCCN1N=C(C(=O)N=C1OCC(F)(F)C(F)F)C1=C(C=C(C=N1)N1C=NC(Cl)=C1)S(=O)(=O)CC
null
6-[5-(4-chloro-1H-imidazol-1-yl)-3-(ethanesulfonyl)pyridin-2-yl]-2-propyl-3-(2,2,3,3-tetrafluoropropoxy)-2,5-dihydro-1,2,4-triazin-5-one
null
null
null
InChI=1S/C24H25FN6O3S/c1-4-6-15-11-26-12-17(21(15)33-3)20-22(25)35-23(27-20)34-13-18-16(14-9-10-14)7-5-8-19(18)31-24(32)30(2)28-29-31/h5,7-8,11-12,14H,4,6,9-10,13H2,1-3H3
BGRZCQQXVVOWPH-UHFFFAOYSA-N
CCCC1=C(OC)C(=CN=C1)C1=C(F)SC(OCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)=N1
C24H25FN6O3S
null
null
1-[3-cyclopropyl-2-({[5-fluoro-4-(4-methoxy-5-propylpyridin-3-yl)-1,3-thiazol-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H25Cl2NO6S/c1-3-5-21-6-4-14(25)10-15(21)18-13(11-21)9-16(19(22)20(18)23)29-12-17(26)24-7-8-30-31(2,27)28/h9-10H,3-8,11-12H2,1-2H3,(H,24,26)/t21-/m1/s1
BGSBSGNPBIKEON-OAQYLSRUSA-N
CCC[C@@]12CC3=CC(OCC(=O)NCCO[S](C)(=O)=O)=C(Cl)C(Cl)=C3C1=CC(=O)CC2
C21H25Cl2NO6S
null
null
2-(2-{[(9aR)-5,6-dichloro-3-oxo-9a-propyl-2,3,9,9a-tetrahydro-1H-fluoren-7-yl]oxy}acetamido)ethyl methanesulfonate
null
null
null
InChI=1S/C43H62N12O16S2/c1-73-12-10-26(48-35(62)24(44)13-21-4-6-23(58)7-5-21)37(64)51-28(15-34(60)61)42(69)55-11-2-3-32(55)41(68)50-27(14-22-16-46-20-47-22)38(65)52-29(17-56)39(66)54-31(19-72)40(67)49-25(8-9-33(45)59)36(63)53-30(18-57)43(70)71/h4-7,16,20,24-32,56-58,72H,2-3,8-15,17-19,44H2,1H3,(H2,45,59)(H,46,47)(H,48,...
BGSHURQWGWWTDJ-MQAKNACASA-N
CSCC[C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(O)=O
C43H62N12O16S2
null
null
(3S)-3-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-4-(methylsulfanyl)butanamido]-4-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}propyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}pyrrolidin-1-yl]-4-oxo...
null
null
null
InChI=1S/C50H31N3/c1-3-12-32(13-4-1)36-23-25-45-42(29-36)43-30-37(33-14-5-2-6-15-33)24-26-46(43)53(45)47-31-44-48(40-19-10-9-18-39(40)47)41-20-11-27-51-50(41)52-49(44)38-22-21-34-16-7-8-17-35(34)28-38/h1-31H
BGSJRPVWODMNBB-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=CC=C2N(C3=CC=C(C=C3C2=C1)C1=CC=CC=C1)C1=C2C=CC=CC2=C2C3=CC=CN=C3N=C(C3=CC4=C(C=CC=C4)C=C3)C2=C1
C50H31N3
null
null
9-[6-(naphthalen-2-yl)naphtho[2,1-c]1,8-naphthyridin-8-yl]-3,6-diphenyl-9H-carbazole
null
null
null
InChI=1S/C26H20F3N3O3S/c27-26(28,29)14-32-19(15-8-10-30-11-9-15)13-31-21(25(32)35)23(34)20-22(33)16-6-7-17(12-16)24(20)36-18-4-2-1-3-5-18/h1-5,8-11,13,16-17H,6-7,12,14H2
BGSMZODFXZTHSX-UHFFFAOYSA-N
FC(F)(F)CN1C(=O)C(=NC=C1C1=CC=NC=C1)C(=O)C1=C(SC2=CC=CC=C2)C2CCC(C2)C1=O
C26H20F3N3O3S
null
null
3-[4-oxo-2-(phenylsulfanyl)bicyclo[3.2.1]oct-2-ene-3-carbonyl]-6-(pyridin-4-yl)-1-(2,2,2-trifluoroethyl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C38H33BF4N4O2/c1-20-18-22(3)27(19-21(20)2)30-33-31(40)28(23-10-6-4-7-11-23)35(37(48)44-25-14-15-25)46(33)39(42,43)47-34(30)32(41)29(24-12-8-5-9-13-24)36(47)38(49)45-26-16-17-26/h4-13,18-19,25-26H,14-17H2,1-3H3,(H,44,48)(H,45,49)
BGSNQTHEVVZBOO-UHFFFAOYSA-N
CC1=CC(C)=C(C=C1C)C1=C2C(F)=C(C(C(=O)NC3CC3)=[N]2[B+3]([F-])([F-])[N-]2C(C(=O)NC3CC3)=C(C(F)=C12)C1=CC=CC=C1)C1=CC=CC=C1
C38H33BF4N4O2
CC1=CC(C)=C(C=C1C)C1=C2C(F)=C(C(C(=O)NC3CC3)=[N]2[B+3]([F-])([F-])[N-]2C(C(=O)NC3CC3)=C(C(F)=C12)C1=CC=CC=C1)C1=CC=CC=C1
null
null
null
null
null
InChI=1S/C27H54N2O5SSi3/c1-25(2,3)36(10,11)32-18-19-21(33-37(12,13)26(4,5)6)22(34-38(14,15)27(7,8)9)23(35-19)29-17-16-20(30)28-24(29)31/h16-17,19,21-23H,18H2,1-15H3,(H,28,30,31)/t19-,21-,22-,23-/m1/s1
BGSOHNCPSLTJOW-JMJGKCIBSA-N
CC(C)(C)[Si](C)(C)OC[C@H]1S[C@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)N1C=CC(=O)NC1=O
C27H54N2O5SSi3
null
null
1-[(2R,3R,4S,5R)-3,4-bis[(tert-butyldimethylsilyl)oxy]-5-{[(tert-butyldimethylsilyl)oxy]methyl}thiolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
null
null
null
InChI=1S/C2H5NO5S.Na/c4-3(5)1-2-9(6,7)8;/h1-2H2,(H,6,7,8);
BGSRZGCYLUCAAM-UHFFFAOYSA-N
[Na].O[S](=O)(=O)CC[N](=O)=O
C2H5NNaO5S
null
null
2-nitroethane-1-sulfonic acid sodium
null
null
null
InChI=1S/C26H26N4O2/c31-26(29-24-18-23(24)21-7-2-1-3-8-21)30-14-10-19(11-15-30)16-20-6-4-9-22(17-20)32-25-27-12-5-13-28-25/h1-9,12-13,16-17,23-24H,10-11,14-15,18H2,(H,29,31)/t23-,24+/m0/s1
BGSTVHRKOGODLF-UIYJTSPESA-N
O=C(N[C@@H]1C[C@H]1C1=CC=CC=C1)N1CCC(CC1)=CC1=CC(OC2=NC=CC=N2)=CC=C1
C26H26N4O2
O=C(NC1CC1C1=CC=CC=C1)N1CCC(CC1)=CC1=CC(OC2=NC=CC=N2)=CC=C1
null
N-[(1R,2S)-2-phenylcyclopropyl]-4-{[3-(pyrimidin-2-yloxy)phenyl]methylidene}piperidine-1-carboxamide
null
null
null
InChI=1S/C24H35N3O3S/c1-18-4-2-3-5-22(18)19-8-12-26(13-9-19)17-20-16-24(23(28)25-20)10-14-27(15-11-24)31(29,30)21-6-7-21/h2-5,19-21H,6-17H2,1H3,(H,25,28)
BGSUUQQWLTYSCU-UHFFFAOYSA-N
CC1=C(C=CC=C1)C1CCN(CC2CC3(CCN(CC3)[S](=O)(=O)C3CC3)C(=O)N2)CC1
C24H35N3O3S
null
null
8-(cyclopropanesulfonyl)-3-{[4-(2-methylphenyl)piperidin-1-yl]methyl}-2,8-diazaspiro[4.5]decan-1-one
null
null
null
InChI=1S/C24H25F3N6O5S/c1-2-37-21-9-15(11-24(25,26)27)29-32(21)12-20(36)31-7-5-14(6-8-31)23-28-17(13-39-23)16-10-22(38-30-16)33-18(34)3-4-19(33)35/h3-4,9,13-14,22H,2,5-8,10-12H2,1H3/t22-/m1/s1
BGSVWHMMBFYHEH-JOCHJYFZSA-N
CCOC1=CC(CC(F)(F)F)=NN1CC(=O)N1CCC(CC1)C1=NC(=CS1)C1=NO[C@H](C1)N1C(=O)C=CC1=O
C24H25F3N6O5S
null
null
1-[(5R)-3-[2-(1-{2-[5-ethoxy-3-(2,2,2-trifluoroethyl)-1H-pyrazol-1-yl]acetyl}piperidin-4-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-2,5-dihydro-1H-pyrrole-2,5-dione
null
null
null
InChI=1S/C17H12FN5O5/c18-8-3-4-12(19-7-8)21-16(26)13-10(24)6-9(20-15(13)25)17-22-14(23-28-17)11-2-1-5-27-11/h1-5,7,9,24H,6H2,(H,20,25)(H,19,21,26)
BGSWFFSEMOPDBK-UHFFFAOYSA-N
OC1=C(C(=O)NC2=CC=C(F)C=N2)C(=O)NC(C1)C1=NC(=NO1)C1=CC=CO1
C17H12FN5O5
null
null
N-(5-fluoropyridin-2-yl)-6-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-4-hydroxy-2-oxo-1,2,5,6-tetrahydropyridine-3-carboxamide
null
null
null
InChI=1S/C41H42N2O6/c1-5-44-38-32(24-26-36(40(38)46-7-3)48-30-20-14-10-15-21-30)34-28-35(43(42-34)29-18-12-9-13-19-29)33-25-27-37(49-31-22-16-11-17-23-31)41(47-8-4)39(33)45-6-2/h9-27,35H,5-8,28H2,1-4H3
BGSXMGINNUHPIX-UHFFFAOYSA-N
CCOC1=C(OC2=CC=CC=C2)C=CC(C2CC(=NN2C2=CC=CC=C2)C2=C(OCC)C(OCC)=C(OC3=CC=CC=C3)C=C2)=C1OCC
C41H42N2O6
CCOC1=C(OC2=CC=CC=C2)C=CC(C2CC(=NN2C2=CC=CC=C2)C2=C(OCC)C(OCC)=C(OC3=CC=CC=C3)C=C2)=C1OCC
null
3,5-bis(2,3-diethoxy-4-phenoxyphenyl)-1-phenyl-4,5-dihydro-1H-pyrazole
null
null
null
InChI=1S/C42H49N2O6.C5H5.Pd/c1-3-5-7-9-11-13-31-47-37-23-15-33(16-24-37)41(45)49-39-27-19-35(20-28-39)43-44-36-21-29-40(30-22-36)50-42(46)34-17-25-38(26-18-34)48-32-14-12-10-8-6-4-2;1-2-4-5-3-1;/h15-21,23-30H,3-14,31-32H2,1-2H3;1-5H;/q2*-1;+2
BGSYKPDCIMBTBH-UHFFFAOYSA-N
C(CCCCCCC)OC1=CC=C(C=C1)C(=O)OC1=CC=C2N=[N](C3=CC=C(C=C3)OC(C3=CC=C(OCCCCCCCC)C=C3)=O)[Pd++]3456([CH]7=[CH]3[CH-]4[CH]5=[CH]67)[C-]2=C1 |c:11,13,27,29,47,52,58,63,t:9,19,21,23,25,34,36,(8.61,4.58,;7.38,5.29,;6.15,4.58,;4.92,5.29,;3.69,4.58,;2.46,5.29,;1.23,4.58,;,5.29,;9.84,5.29,;11.07,4.58,;12.4,5.35,;13.74,4.58,;13.7...
C47H54N2O6Pd
C(CCCCCCC)OC1=CC=C(C=C1)C(=O)OC1=CC=C2N=[N](C3=CC=C(C=C3)OC(C3=CC=C(OCCCCCCCC)C=C3)=O)[Pd++]3456([CH]7=[CH]3[CH-]4[CH]5=[CH]67)[C-]2=C1
null
5-[4-(octyloxy)benzoyloxy]-2-{4-[4-(octyloxy)benzoyloxy]phenyl}spiro[cyclohexa[d]1,2λ⁵-diaza-3-palladacyclopentane-3,1'-pentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane]-2',4'-diene-3,3-bis(ylium)-6',3a-diuide
null
null
null
InChI=1S/C25H24ClFO4/c1-4-12-7-14(26)9-17(30-3)19(12)21-23(28)20-18-10-15(25(31-18)22(20)24(21)29)13-6-5-11(2)16(27)8-13/h5-9,15,18,20,22,25,29H,4,10H2,1-3H3
BGTBCOIKZUVDFV-UHFFFAOYSA-N
CCC1=C(C2=C(O)C3C4OC(CC4C4=CC(F)=C(C)C=C4)C3C2=O)C(OC)=CC(Cl)=C1
C25H24ClFO4
CCC1=C(C2=C(O)C3C4OC(CC4C4=CC(F)=C(C)C=C4)C3C2=O)C(OC)=CC(Cl)=C1
null
4-(4-chloro-2-ethyl-6-methoxyphenyl)-8-(3-fluoro-4-methylphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C31H34N8O4/c1-31(2)42-28-24(15-40-19-9-7-17-8-10-25(36-22(17)13-19)35-18-5-4-6-18)41-27(29(28)43-31)23-14-20(21-11-12-38(3)37-21)26-30(32)33-16-34-39(23)26/h7-14,16,18,24,27-29H,4-6,15H2,1-3H3,(H,35,36)(H2,32,33,34)/t24-,27+,28-,29+/m1/s1
BGTCNXWTVGAIFI-KULMNKMISA-N
[H][C@]12OC(C)(C)O[C@@]1([H])[C@@H](O[C@@H]2COC1=CC2=C(C=CC(NC3CCC3)=N2)C=C1)C1=CC(C2=NN(C)C=C2)=C2N1N=CN=C2N
C31H34N8O4
[H]C12OC(C)(C)OC1([H])C(OC2COC1=CC2=C(C=CC(NC3CCC3)=N2)C=C1)C1=CC(C2=NN(C)C=C2)=C2N1N=CN=C2N
null
7-{[(3aR,4R,6S,6aS)-6-[4-amino-5-(1-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methoxy}-N-cyclobutylquinolin-2-amine
null
null
null
InChI=1S/C16H14F4N4O/c1-7(9-5-8-3-2-4-11(17)12(8)13(9)25)23-15-22-6-10(14(21)24-15)16(18,19)20/h2-4,6-7,9H,5H2,1H3,(H3,21,22,23,24)
BGTDYWDULDIDFI-UHFFFAOYSA-N
CC(NC1=NC=C(C(N)=N1)C(F)(F)F)C1CC2=CC=CC(F)=C2C1=O
C16H14F4N4O
null
null
2-(1-{[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino}ethyl)-7-fluoro-2,3-dihydro-1H-inden-1-one
null
null
null
InChI=1S/C25H18F6N8O3S/c1-3-38-21(16-10-14(6-8-33-16)24(26,27)28)35-11-15(22(38)40)19-23(43(41,42)32-2)39-12-13(4-5-18(39)37-19)20-34-9-7-17(36-20)25(29,30)31/h4-12,32H,3H2,1-2H3
BGTHGGPRRMYDAG-UHFFFAOYSA-N
CCN1C(=O)C(=CN=C1C1=CC(=CC=N1)C(F)(F)F)C1=C(N2C=C(C=CC2=N1)C1=NC=CC(=N1)C(F)(F)F)[S](=O)(=O)NC
C25H18F6N8O3S
null
null
2-{1-ethyl-6-oxo-2-[4-(trifluoromethyl)pyridin-2-yl]-1,6-dihydropyrimidin-5-yl}-N-methyl-6-[4-(trifluoromethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C18H13ClF6N4O3S2/c1-3-34(31,32)15-13(27-16-26-12(17(20,21)22)10(19)8-29(15)16)28(2)14(30)9-6-4-5-7-11(9)33-18(23,24)25/h4-8H,3H2,1-2H3
BGTYMXLBZYKZFA-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=C(C(Cl)=CN12)C(F)(F)F)N(C)C(=O)C1=C(SC(F)(F)F)C=CC=C1
C18H13ClF6N4O3S2
null
null
N-[6-chloro-3-(ethanesulfonyl)-7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]-N-methyl-2-[(trifluoromethyl)sulfanyl]benzamide
null
null
null
InChI=1S/C24H30ClNO5S/c1-7-30-21(27)12-20(17-10-8-9-11-19(17)25)26-32(28,29)23-15(3)14(2)22-18(16(23)4)13-24(5,6)31-22/h8-11,20,26H,7,12-13H2,1-6H3
BGUGCAKODPSWLV-UHFFFAOYSA-N
CCOC(=O)CC(N[S](=O)(=O)C1=C(C)C(C)=C2OC(C)(C)CC2=C1C)C1=C(Cl)C=CC=C1
C24H30ClNO5S
CCOC(=O)CC(NS(=O)(=O)C1=C(C)C(C)=C2OC(C)(C)CC2=C1C)C1=C(Cl)C=CC=C1
null
ethyl 3-(2-chlorophenyl)-3-(2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-sulfonamido)propanoate
null
null
null
InChI=1S/C52H30N6O2/c59-45-39-27-25-35(49-53-47(33-15-3-1-4-16-33)55-51(57-49)41-23-11-19-31-13-7-9-21-37(31)41)29-43(39)44-30-36(26-28-40(44)46(45)60)50-54-48(34-17-5-2-6-18-34)56-52(58-50)42-24-12-20-32-14-8-10-22-38(32)42/h1-30H
BGUGWQYNIKVQJR-UHFFFAOYSA-N
O=C1C(=O)C2=CC=C(C=C2C2=CC(=CC=C12)C1=NC(=NC(=N1)C1=CC=CC2=C1C=CC=C2)C1=CC=CC=C1)C1=NC(=NC(=N1)C1=CC=CC2=C1C=CC=C2)C1=CC=CC=C1
C52H30N6O2
null
null
3,6-bis[4-(naphthalen-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-9,10-dihydrophenanthrene-9,10-dione
null
null
null
InChI=1S/C16H7F6N5O3/c1-28-10-2-9(30-27-10)12-13(29-14-25-4-7(3-23)5-26-14)11(16(20,21)22)8(6-24-12)15(17,18)19/h2,4-6H,1H3
BGUIEBCTCQCGBI-UHFFFAOYSA-N
COC1=NOC(=C1)C1=C(OC2=NC=C(C=N2)C#N)C(=C(C=N1)C(F)(F)F)C(F)(F)F
C16H7F6N5O3
null
null
2-{[2-(3-methoxy-1,2-oxazol-5-yl)-4,5-bis(trifluoromethyl)pyridin-3-yl]oxy}pyrimidine-5-carbonitrile
null
null
null
InChI=1S/C18H16BrN2O.ClHO4/c1-21(2)12-20-16-11-18(13-7-9-14(19)10-8-13)22-17-6-4-3-5-15(16)17;2-1(3,4)5/h3-12H,1-2H3;(H,2,3,4,5)/q+1;/p-1
BGUKHCLQLGTCBT-UHFFFAOYSA-M
[O-][Cl](=O)(=O)=O.C[N+](C)=CN=C1C=C(OC2=CC=CC=C12)C1=CC=C(Br)C=C1
C18H16BrClN2O5
null
null
({[2-(4-bromophenyl)-4H-chromen-4-ylidene]amino}methylidene)dimethylazanium perchlorate
null
null
null
InChI=1S/C21H16F3N9O6/c1-11(2)13-5-4-6-16(31-20(34)29(3)27-28-31)14(13)10-39-17-8-7-12(9-15(17)21(22,23)24)30-19(33(37)38)25-18(26-30)32(35)36/h4-9H,1,10H2,2-3H3
BGUKURMPOCFMCR-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)N2N=C(N=C2[N](=O)=O)[N](=O)=O)C(F)(F)F)C(=CC=C1)C(C)=C
C21H16F3N9O6
null
null
1-(2-{[4-(3,5-dinitro-1H-1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenoxy]methyl}-3-(prop-1-en-2-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C46H78N12O20/c1-23(2)21-32(45(76)57-31(46(77)78)13-18-37(67)68)58-44(75)30(12-17-36(65)66)55-40(71)26(8-4-6-20-48)53-43(74)29(11-16-35(63)64)56-41(72)27(9-14-33(50)60)54-39(70)25(7-3-5-19-47)52-42(73)28(10-15-34(61)62)51-38(69)24(49)22-59/h23-32,59H,3-22,47-49H2,1-2H3,(H2,50,60)(H,51,69)(H,52,73)(H,53,74)(H,54...
BGULDQVAYNXCDR-MQAKNACASA-N
CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C46H78N12O20
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-4-carboxybutanamido]hexanamido]-4-carbamoylbutanamido]-4-carboxybutanamido]hexanamido]-4-carboxybutanamido]-4-methylpentanamido]pentanedioic acid
null
null
null
InChI=1S/C18H12Cl2F6N6O/c1-8(30-15(33)13-14(19)28-3-2-27-13)4-9-5-11(18(24,25)26)12(6-10(9)17(21,22)23)32-7-29-16(20)31-32/h2-3,5-8H,4H2,1H3,(H,30,33)
BGUONRDMUAQVLB-UHFFFAOYSA-N
CC(CC1=CC(=C(C=C1C(F)(F)F)N1C=NC(Cl)=N1)C(F)(F)F)NC(=O)C1=NC=CN=C1Cl
C18H12Cl2F6N6O
null
null
3-chloro-N-{1-[4-(3-chloro-1H-1,2,4-triazol-1-yl)-2,5-bis(trifluoromethyl)phenyl]propan-2-yl}pyrazine-2-carboxamide
null
null
null
InChI=1S/C10H11N3O/c1-2-13-8-4-3-5-12-10(8)7(11)6-9(13)14/h3-6H,2,11H2,1H3
BGUOVFDDIAPYOZ-UHFFFAOYSA-N
CCN1C2=C(C(=CC1=O)N)N=CC=C2
C10H11N3O
CCN1C2=C(C(=CC1=O)N)N=CC=C2
4-amino-1-ethyl-1,5-naphthyridin-2-one
4-amino-1-ethyl-1,2-dihydro-1,5-naphthyridin-2-one
{"alternativeParents":["CHEMONTID:0001160","CHEMONTID:0000283","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001857","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C24H20F6Si/c1-31(2,21-6-4-3-5-7-21)22(18-10-14-20(15-11-18)24(28,29)30)16-17-8-12-19(13-9-17)23(25,26)27/h3-16H,1-2H3/b22-16-
BGUPLTBXJXITEL-JWGURIENSA-N
C[Si](C)(C(=C/C1=CC=C(C=C1)C(F)(F)F)\C1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
C24H20F6Si
C[Si](C)(C1=CC=CC=C1)C(=CC2=CC=C(C=C2)C(F)(F)F)C3=CC=C(C=C3)C(F)(F)F
[(Z)-1,2-bis[4-(trifluoromethyl)phenyl]ethenyl]-dimethyl-phenylsilane
null
null
null
null
InChI=1S/C23H28N8O3S/c1-7-15-20(30(8-2)26-21(15)35-6)16-12-24-22(25-14(16)3)34-13-17-18(10-9-11-19(17)33-5)31-23(32)29(4)27-28-31/h9-12H,7-8,13H2,1-6H3
BGUREMHHERYVRU-UHFFFAOYSA-N
CCN1N=C(SC)C(CC)=C1C1=CN=C(OCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)N=C1C
C23H28N8O3S
null
null
1-{2-[({5-[1,4-diethyl-3-(methylsulfanyl)-1H-pyrazol-5-yl]-4-methylpyrimidin-2-yl}oxy)methyl]-3-methoxyphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H21Cl2N3O5/c1-4-30-20(27)18(11-14-5-8-15(21)12-17(14)22)24(23(2)3)19(26)13-6-9-16(10-7-13)25(28)29/h5-10,12,18H,4,11H2,1-3H3
BGUVMQBNRNFANE-UHFFFAOYSA-N
CCOC(=O)C(CC1=C(Cl)C=C(Cl)C=C1)N(N(C)C)C(=O)C1=CC=C(C=C1)[N](=O)=O
C20H21Cl2N3O5
null
null
ethyl 3-(2,4-dichlorophenyl)-2-[N-(dimethylamino)-1-(4-nitrophenyl)formamido]propanoate
null
null
null
InChI=1S/C46H30N4/c1-4-16-32(17-5-1)41-30-42(33-18-6-2-7-19-33)49-45(48-41)39-25-14-24-37(36-28-27-31-15-10-11-22-35(31)29-36)43(39)46-47-40-26-13-12-23-38(40)44(50-46)34-20-8-3-9-21-34/h1-30H
BGUVOGSGTMZIKP-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=CC(=NC(=N1)C1=C(C(=CC=C1)C1=CC2=C(C=CC=C2)C=C1)C1=NC2=C(C=CC=C2)C(=N1)C1=CC=CC=C1)C1=CC=CC=C1
C46H30N4
C1=CC=C(C=C1)C1=CC(=NC(=N1)C1=C(C(=CC=C1)C1=CC2=C(C=CC=C2)C=C1)C1=NC2=C(C=CC=C2)C(=N1)C1=CC=CC=C1)C1=CC=CC=C1
null
2-[2-(4,6-diphenylpyrimidin-2-yl)-6-(naphthalen-2-yl)phenyl]-4-phenylquinazoline
null
null
null
InChI=1S/C47H74N10O17/c1-9-23(6)37(45(71)52-30(47(73)74)15-17-32(49)60)56-44(70)36(22(4)5)54-42(68)31(20-26-10-12-27(59)13-11-26)53-39(65)24(7)50-41(67)29(16-19-34(63)64)51-43(69)35(21(2)3)55-46(72)38(25(8)58)57-40(66)28(48)14-18-33(61)62/h10-13,21-25,28-31,35-38,58-59H,9,14-20,48H2,1-8H3,(H2,49,60)(H,50,67)(H,51,69)(H...
BGUXSWPGWGRPPY-FSNWULOYSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(O)=O
C47H74N10O17
null
null
(4S)-4-[(2S)-2-[(2S,3R)-2-[(2S)-2-amino-4-carboxybutanamido]-3-hydroxybutanamido]-3-methylbutanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-3-carbamoyl-1-carboxypropyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C23H27ClF2O3/c1-11(27)22-20(23(22,25)26)10-18-16-9-19(24)17-8-13(29-12(2)28)4-5-14(17)15(16)6-7-21(18,22)3/h8-9,13-16,18,20H,4-7,10H2,1-3H3/t13-,14+,15+,16+,18-,20+,21-,22+/m0/s1
BGUYTOIQKTWJSF-MEJASELRSA-N
[H][C@@]12C[C@@]3([H])[C@]4([H])C=C(Cl)C5=C[C@H](CC[C@]5([H])[C@@]4([H])CC[C@]3(C)[C@]1(C(C)=O)C2(F)F)OC(C)=O
C23H27ClF2O3
[H]C12CC3([H])C4([H])C=C(Cl)C5=CC(CCC5([H])C4([H])CCC3(C)C1(C(C)=O)C2(F)F)OC(C)=O
null
(1R,2S,4R,6R,7S,10S,11R,14S)-6-acetyl-17-chloro-5,5-difluoro-7-methylpentacyclo[8.8.0.0²,⁷.0⁴,⁶.0¹¹,¹⁶]octadeca-15,17-dien-14-yl acetate
null
null
null
InChI=1S/C18H20ClFN4O2/c19-12-5-6-13-14(15(12)20)18(11-3-4-11,26-8-7-10-1-2-10)9-22-17(23-13)24-16(21)25/h5-7,11H,1-4,8-9H2,(H4,21,22,23,24,25)/t18-/m0/s1
BGUZDTUOYGXGSS-SFHVURJKSA-N
NC(=O)NC1=NC[C@](OCC=C2CC2)(C2CC2)C2=C(F)C(Cl)=CC=C2N1
C18H20ClFN4O2
NC(=O)NC1=NCC(OCC=C2CC2)(C2CC2)C2=C(F)C(Cl)=CC=C2N1
null
[(5S)-7-chloro-5-cyclopropyl-5-(2-cyclopropylideneethoxy)-6-fluoro-4,5-dihydro-1H-1,3-benzodiazepin-2-yl]urea
null
null
null
InChI=1S/C21H24O4/c1-14(2)10-17-19(21(17,3)4)20(22)24-13-15-11-18(23-12-15)25-16-8-6-5-7-9-16/h5-12,17,19H,13H2,1-4H3/t17-,19+/m0/s1
BGVCTAZLKNYIEA-ZSFWTHPBSA-N
CC(C)=C[C@H]1[C@H](C(=O)OCC2=COC(OC3=CC=CC=C3)=C2)C1(C)C
C21H24O4
CC(C)=CC1C(C(=O)OCC2=COC(OC3=CC=CC=C3)=C2)C1(C)C
null
(5-phenoxyfuran-3-yl)methyl (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate
null
null
null
InChI=1S/C16H12FNO2S/c1-16-8-13-10(7-14(16)18-15(19)20-16)6-12(21-13)9-2-4-11(17)5-3-9/h2-6H,7-8H2,1H3
BGVDYGOWIXZACM-UHFFFAOYSA-N
CC12CC3=C(CC1=NC(=O)O2)C=C(S3)C1=CC=C(F)C=C1
C16H12FNO2S
null
null
11-(4-fluorophenyl)-7-methyl-6-oxa-10-thia-4-azatricyclo[7.3.0.0³,⁷]dodeca-1(9),3,11-trien-5-one
null
null
null