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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/C9H7BrO4.C6H15N.Na/c10-6-4-2-1-3-5(6)7(8(11)12)9(13)14;1-4-7(5-2)6-3;/h1-4,7H,(H,11,12)(H,13,14);4-6H2,1-3H3;
ACFCFMMJOSRHOF-UHFFFAOYSA-N
[Na].CCN(CC)CC.OC(=O)C(C(O)=O)C1=C(Br)C=CC=C1
C15H22BrNNaO4
null
null
2-(2-bromophenyl)propanedioic acid triethylamine sodium
null
null
null
InChI=1S/C42H32F12N2/c1-5-37(6-2)31-17-21(23-13-25(39(43,44)45)19-26(14-23)40(46,47)48)9-11-29(31)33-35(37)55-34-30-12-10-22(18-32(30)38(7-3,8-4)36(34)56-33)24-15-27(41(49,50)51)20-28(16-24)42(52,53)54/h9-20H,5-8H2,1-4H3
ACFDBGHMWLGPBV-UHFFFAOYSA-N
CCC1(CC)C2=CC(=CC=C2C2=NC3=C(N=C12)C1=CC=C(C=C1C3(CC)CC)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
C42H32F12N2
CCC1(C2=C(C=CC(=C2)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=C1N=C5C6=C(C=C(C=C6)C7=CC(=CC(=C7)C(F)(F)F)C(F)(F)F)C(C5=N4)(CC)CC)CC
null
7,17-bis[3,5-bis(trifluoromethyl)phenyl]-10,10,20,20-tetraethyl-2,12-diazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]icosa-1,3(11),4,6,8,12,14,16,18-nonaene
null
null
null
InChI=1S/C22H22N2.C6H3N3O7/c23-22(24-21-14-8-3-9-15-21)20(16-18-10-4-1-5-11-18)17-19-12-6-2-7-13-19;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-15,20H,16-17H2,(H2,23,24);1-2,10H
ACFFPXMDENGFGP-UHFFFAOYSA-N
OC1=C(C=C(C=C1[N](=O)=O)[N](=O)=O)[N](=O)=O.N=C(NC1=CC=CC=C1)C(CC1=CC=CC=C1)CC1=CC=CC=C1
C28H25N5O7
null
null
2,4,6-trinitrophenol; 2-benzyl-N,3-diphenylpropanimidamide
null
null
null
InChI=1S/C45H68N12O18S/c1-20(59)35(56-37(66)24(47)15-22-17-49-25-8-4-3-7-23(22)25)43(72)52-26(9-5-6-14-46)38(67)50-28(11-13-34(64)65)40(69)57-36(21(2)60)44(73)53-29(16-32(48)61)41(70)55-31(19-76)42(71)51-27(10-12-33(62)63)39(68)54-30(18-58)45(74)75/h3-4,7-8,17,20-21,24,26-31,35-36,49,58-60,76H,5-6,9-16,18-19,46-47H2,1-...
ACFGYPAMIQJFAH-NQUQDADUSA-N
C[C@@H](O)[C@H](NC(=O)[C@@H](N)CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(O)=O
C45H68N12O18S
null
null
(4S)-4-[(2R)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-6-amino-2-[(2S,3R)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanamido]-3-hydroxybutanamido]hexanamido]-4-carboxybutanamido]-3-hydroxybutanamido]-3-carbamoylpropanamido]-3-sulfanylpropanamido]-4-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C20H17BrClN7O3/c1-9(2)24-20(31)15-16(10(3)7-12-17(15)28-32-27-12)25-19(30)13-8-14(21)26-29(13)18-11(22)5-4-6-23-18/h4-9H,1-3H3,(H,24,31)(H,25,30)
ACFHAZWPKZBBDZ-UHFFFAOYSA-N
CC(C)NC(=O)C1=C(NC(=O)C2=CC(Br)=NN2C2=C(Cl)C=CC=N2)C(C)=CC2=NON=C12
C20H17BrClN7O3
null
null
5-[3-bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-amido]-6-methyl-N-(propan-2-yl)-2,1,3-benzoxadiazole-4-carboxamide
null
null
null
InChI=1S/C15H16F3N7O2S.Na/c1-9-10(13(26)21-14-22-23-24-25(14)2)4-5-11(15(16,17)18)12(9)28(20-8-19)7-6-27-3;/h4-5H,6-7H2,1-3H3,(H,21,22,24,26);
ACFHIUAQKYTCQZ-UHFFFAOYSA-N
[Na].COCC[S](=NC#N)C1=C(C=CC(C(=O)NC2=NN=NN2C)=C1C)C(F)(F)F
C15H16F3N7NaO2S
null
null
3-[(2-methoxyethyl)-λ⁴-sulfanyl]-2-methyl-N-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)-4-(trifluoromethyl)benzamide sodium
null
null
null
InChI=1S/C17H24N3O11P/c1-4-9-29-13(21)10-19(11-32(26,27)28)17(24)31-16(14(22)18(2)3)30-15(23)12-7-5-6-8-20(12)25/h5-8,16H,4,9-11H2,1-3H3,(H2,26,27,28)
ACFIBMZHHUNUTB-UHFFFAOYSA-N
CCCOC(=O)CN(C[P](O)(O)=O)C(=O)OC(OC(=O)C1=CC=CC=[N]1=O)C(=O)N(C)C
C17H24N3O11P
null
null
[({[(dimethylcarbamoyl)(1-oxo-1λ⁵-pyridine-2-carbonyloxy)methoxy]carbonyl}(2-oxo-2-propoxyethyl)amino)methyl]phosphonic acid
null
null
null
InChI=1S/C17H16ClN3O4/c1-9(22)25-14-13(17(24)21(2)20-15(14)18)16(23)19-12-5-3-4-11(8-12)10-6-7-10/h3-5,8,10H,6-7H2,1-2H3,(H,19,23)
ACFJISGJDPWHRR-UHFFFAOYSA-N
CN1N=C(Cl)C(OC(C)=O)=C(C(=O)NC2=CC(=CC=C2)C2CC2)C1=O
C17H16ClN3O4
null
null
3-chloro-5-[(3-cyclopropylphenyl)carbamoyl]-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C42H24N4S/c43-25-27-15-19-30(20-16-27)38-24-39(31-21-17-28(26-44)18-22-31)46-42(45-38)33-10-4-9-32(23-33)35-12-6-14-37-36-13-5-11-34(40(36)47-41(35)37)29-7-2-1-3-8-29/h1-24H
ACFLIOFTRRJIRU-UHFFFAOYSA-N
N#CC1=CC=C(C=C1)C1=CC(=NC(=N1)C1=CC=CC(=C1)C1=C2SC3=C(C=CC=C3C2=CC=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C#N
C42H24N4S
null
null
4-[6-(4-cyanophenyl)-2-(3-{10-phenyl-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}phenyl)pyrimidin-4-yl]benzonitrile
null
null
null
InChI=1S/C38H40N4.Pt/c1-23(2)27-15-11-17-33-35(27)37(5,6)21-25-19-31(39-41(25)33)29-13-9-10-14-30(29)32-20-26-22-38(7,8)36-28(24(3)4)16-12-18-34(36)42(26)40-32;/h9-16,19-20,23-24H,21-22H2,1-8H3;/q-2;+2
ACFPTDBCUWMTLN-UHFFFAOYSA-N
CC(C)C1=CC=[C-]2C3=C1C(C)(C)CC1=CC4=[N](N31)[Pt++]21[C-]2=CC=C(C(C)C)C3=C2N2C(CC3(C)C)=CC(C3=CC=CC=C43)=[N]12 |c:5,7,16,30,39,44,t:3,14,23,25,42,46,49,(.18,9.67,;.92,8.18,;,6.79,;2.59,8.07,;3.41,9.34,;4.91,9.22,;5.61,7.86,;4.74,6.68,;3.24,6.7,;2.54,5.32,;1.21,6.32,;1.32,4.17,;3.38,4.04,;4.93,4.19,;6.17,3.31,;7.28,4.2,;...
C38H40N4Pt
null
null
null
null
null
null
InChI=1S/C20H13N3O3S/c21-22-20-16-11-10-13-6-4-5-9-15(13)19(16)18(12-17(20)24)27(25,26)23-14-7-2-1-3-8-14/h1-12,23H
ACFUCEUMXKSVCS-UHFFFAOYSA-N
[N-]=[N+]=C1C(=O)C=C(C2=C1C=CC1=CC=CC=C21)[S](=O)(=O)NC1=CC=CC=C1
C20H13N3O3S
null
null
2-oxo-N-phenyl-1-(λ⁵-diazynylidene)-1,2-dihydrophenanthrene-4-sulfonamide
null
null
null
InChI=1S/C27H22Cl2FNO4/c1-14(32)35-27-17-7-6-16(10-17)26(34)25(27)24(33)12-19(18-4-2-3-5-21(18)28)20(13-31)15-8-9-22(29)23(30)11-15/h2-5,8-9,11,16-17,19-20H,6-7,10,12H2,1H3/t16?,17?,19-,20+/m1/s1
ACFYZQVBONAHJL-FEAUSPONSA-N
[H]C12CCC([H])(C1)C(OC(C)=O)=C(C(=O)C[C@@H]([C@@H](C#N)C1=CC(F)=C(Cl)C=C1)C1=C(Cl)C=CC=C1)C2=O
C27H22Cl2FNO4
null
null
3-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-3-(2-chlorophenyl)-4-cyanobutanoyl]-4-oxobicyclo[3.2.1]oct-2-en-2-yl acetate
null
null
null
InChI=1S/C18H15F3N4/c19-18(20,21)15-5-1-2-6-17(15)24-9-7-16-13(11-24)12-25(23-16)14-4-3-8-22-10-14/h1-6,8,10,12H,7,9,11H2
ACFZVSRWQWFRJE-UHFFFAOYSA-N
FC(F)(F)C1=C(C=CC=C1)N1CCC2=NN(C=C2C1)C1=CN=CC=C1
C18H15F3N4
null
null
3-{5-[2-(trifluoromethyl)phenyl]-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-2-yl}pyridine
null
null
null
InChI=1S/C26H21F4N5O/c1-16-13-19(11-12-31-16)17-5-7-18(8-6-17)22-14-35(33-32-22)24-10-9-20-21(27)3-2-4-23(20)34(25(24)36)15-26(28,29)30/h2-8,11-14,24H,9-10,15H2,1H3/t24-/m1/s1
ACGBIBDBBYEBFJ-XMMPIXPASA-N
CC1=CC(=CC=N1)C1=CC=C(C=C1)C1=CN(N=N1)[C@@H]1CCC2=C(F)C=CC=C2N(CC(F)(F)F)C1=O
C26H21F4N5O
null
null
(3R)-6-fluoro-3-{4-[4-(2-methylpyridin-4-yl)phenyl]-1H-1,2,3-triazol-1-yl}-1-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one
null
null
null
InChI=1S/C21H25F2NO2S/c1-5-19(3,4)15-8-7-9-16(12-15)20(14-21(20,22)23)17-10-11-24-13-18(17)27(25,26)6-2/h7-13H,5-6,14H2,1-4H3
ACGIQBVLQXWNLG-UHFFFAOYSA-N
CCC(C)(C)C1=CC=CC(=C1)C1(CC1(F)F)C1=CC=NC=C1[S](=O)(=O)CC
C21H25F2NO2S
null
null
4-{2,2-difluoro-1-[3-(2-methylbutan-2-yl)phenyl]cyclopropyl}-3-(ethanesulfonyl)pyridine
null
null
null
InChI=1S/C16H8ClF3N4O/c1-2-10-4-3-5-12(24-7-6-13(17)23-24)14(10)25-15-21-8-11(9-22-15)16(18,19)20/h1,3-9H
ACGIUDTZXLRIKS-UHFFFAOYSA-N
FC(F)(F)C1=CN=C(OC2=C(C=CC=C2C#C)N2C=CC(Cl)=N2)N=C1
C16H8ClF3N4O
null
null
2-[2-(3-chloro-1H-pyrazol-1-yl)-6-ethynylphenoxy]-5-(trifluoromethyl)pyrimidine
null
null
null
InChI=1S/C20H24F4N2O3/c1-4-28-8-9-29-18-14-10-25(3)11-15(20(22,23)24)26(14)19(27)17(18)16-12(2)6-5-7-13(16)21/h5-7,14-15H,4,8-11H2,1-3H3
ACGKNZLGQMZAEQ-UHFFFAOYSA-N
CCOCCOC1=C(C(=O)N2C1CN(C)CC2C(F)(F)F)C1=C(C)C=CC=C1F
C20H24F4N2O3
null
null
8-(2-ethoxyethoxy)-7-(2-fluoro-6-methylphenyl)-2-methyl-4-(trifluoromethyl)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-6-one
null
null
null
InChI=1S/C19H13NO5S2/c1-23-18(22)12-3-5-13(6-4-12)20-17(21)16(27-19(20)26)9-11-2-7-14-15(8-11)25-10-24-14/h2-9H,10H2,1H3
ACGKPIWJDXSTQY-UHFFFAOYSA-N
COC(=O)C1=CC=C(C=C1)N2C(=O)C(=CC3=CC4=C(C=C3)OCO4)SC2=S
C19H13NO5S2
COC(=O)C1=CC=C(C=C1)N2C(=O)C(=CC3=CC4=C(C=C3)OCO4)SC2=S
methyl 4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
methyl 4-{5-[(2H-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl}benzoate
{"alternativeParents":["CHEMONTID:0001350","CHEMONTID:0000296","CHEMONTID:0000321","CHEMONTID:0001923","CHEMONTID:0003416","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0001656","CHEMONTID:0000004","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
null
null
InChI=1S/C24H28N2O4/c1-3-4-5-9-24(27)30-15-14-22(20-7-6-8-21(16-20)26(28)29)23(17-25)19-12-10-18(2)11-13-19/h6-8,10-13,16,22-23H,3-5,9,14-15H2,1-2H3/t22-,23+/m1/s1
ACGKWOZYWHYRRO-PKTZIBPZSA-N
CCCCCC(=O)OCC[C@@H]([C@@H](C#N)C1=CC=C(C)C=C1)C1=CC(=CC=C1)[N](=O)=O
C24H28N2O4
null
null
(3S,4R)-4-cyano-4-(4-methylphenyl)-3-(3-nitrophenyl)butyl hexanoate
null
null
null
InChI=1S/C20H11ClF4N2S2/c21-14-6-12(20(23,24)25)9-26-18(14)13-7-16-17(8-15(13)22)29-19(27-16)28-10-11-4-2-1-3-5-11/h1-9H,10H2
ACGMJOKVVJBDQG-UHFFFAOYSA-N
FC1=C(C=C2N=C(SCC3=CC=CC=C3)SC2=C1)C1=C(Cl)C=C(C=N1)C(F)(F)F
C20H11ClF4N2S2
FC1=C(C=C2N=C(SCC3=CC=CC=C3)SC2=C1)C1=C(Cl)C=C(C=N1)C(F)(F)F
null
2-(benzylsulfanyl)-5-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-6-fluoro-1,3-benzothiazole
null
null
null
InChI=1S/C21H21ClF3NO5/c1-13(20(27)29-12-17-4-2-3-9-28-17)30-15-5-7-16(8-6-15)31-19-18(22)10-14(11-26-19)21(23,24)25/h5-8,10-11,13,17H,2-4,9,12H2,1H3
ACGMTNWUGWPDAA-UHFFFAOYSA-N
CC(OC1=CC=C(OC2=C(Cl)C=C(C=N2)C(F)(F)F)C=C1)C(=O)OCC1CCCCO1
C21H21ClF3NO5
CC(OC1=CC=C(OC2=C(Cl)C=C(C=N2)C(F)(F)F)C=C1)C(=O)OCC1CCCCO1
null
(oxan-2-yl)methyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate
null
null
null
InChI=1S/C15H14FNO3/c1-3-11-13(15(19)20-2)12(8-18)17-14(11)9-4-6-10(16)7-5-9/h4-8,17H,3H2,1-2H3
ACGPIUOZGJLGHM-UHFFFAOYSA-N
CCC1=C(NC(C=O)=C1C(=O)OC)C1=CC=C(F)C=C1
C15H14FNO3
CCC1=C(NC(C=O)=C1C(=O)OC)C1=CC=C(F)C=C1
methyl 4-ethyl-5-(4-fluorophenyl)-2-formyl-1H-pyrrole-3-carboxylate
methyl 4-ethyl-5-(4-fluorophenyl)-2-formyl-1H-pyrrole-3-carboxylate
{"alternativeParents":["CHEMONTID:0002554","CHEMONTID:0001100","CHEMONTID:0003213","CHEMONTID:0001031","CHEMONTID:0003890","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002334","intermediateNodes":[...
{"ca":1,"cn":2,"ep":2,"jp":1,"us":2,"wo":1}
null
InChI=1S/C32H41BrN4O4/c1-5-6-7-11-17-29(38)36-28(20-24-13-9-8-10-14-24)32(41)37-27(18-22(2)3)31(40)35-23(4)30(39)34-21-25-15-12-16-26(33)19-25/h1,8-10,12-16,19,22-23,27-28H,6-7,11,17-18,20-21H2,2-4H3,(H,34,39)(H,35,40)(H,36,38)(H,37,41)/t23-,27-,28-/m0/s1
ACGQJQRITCEZSE-RNCAPKPVSA-N
C[C@@H](C(=O)NCC1=CC(=CC=C1)Br)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CCCCC#C
C32H41BrN4O4
CC(C)CC(C(=O)NC(C)C(=O)NCC1=CC(=CC=C1)Br)NC(=O)C(CC2=CC=CC=C2)NC(=O)CCCCC#C
N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(3-bromophenyl)methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hept-6-ynamide
N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(3-bromophenyl)methyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-phenylethyl]hept-6-ynamide
null
null
null
InChI=1S/C20H17Cl2F3IN5O4/c21-12-2-1-11(16(22)17(12)31-19(27)28)18(35)29-7-14(32)30-13(6-15(33)34)8-3-9(20(23,24)25)5-10(26)4-8/h1-5,13H,6-7H2,(H,29,35)(H,30,32)(H,33,34)(H4,27,28,31)
ACGURMBMQJKULF-UHFFFAOYSA-N
NC(=N)NC1=C(Cl)C=CC(C(=O)NCC(=O)NC(CC(O)=O)C2=CC(=CC(I)=C2)C(F)(F)F)=C1Cl
C20H17Cl2F3IN5O4
null
null
3-{2-[(3-carbamimidamido-2,4-dichlorophenyl)formamido]acetamido}-3-[3-iodo-5-(trifluoromethyl)phenyl]propanoic acid
null
null
null
InChI=1S/C21H15Cl2F2NO2/c1-2-3-21(27)28-9-8-15(16-11-14(22)5-6-18(16)23)17(12-26)13-4-7-19(24)20(25)10-13/h4-7,10-11,15,17H,8-9H2,1H3/t15-,17+/m1/s1
ACGUYLGYIZFJOD-WBVHZDCISA-N
CC#CC(=O)OCC[C@@H]([C@@H](C#N)C1=CC(F)=C(F)C=C1)C1=C(Cl)C=CC(Cl)=C1
C21H15Cl2F2NO2
null
null
(3S,4R)-4-cyano-3-(2,5-dichlorophenyl)-4-(3,4-difluorophenyl)butyl but-2-ynoate
null
null
null
InChI=1S/C31H23ClF6N6O5/c1-17(14-30(33,34)35)27(46)48-28(26(45)43(2)20-11-7-4-8-12-20)49-29(47)41-25-23(18-9-5-3-6-10-18)22(15-39)42-44(25)24-21(32)13-19(16-40-24)31(36,37)38/h3-13,16-17,28H,14H2,1-2H3,(H,41,47)
ACGVFHBNLUNKOP-UHFFFAOYSA-N
CC(CC(F)(F)F)C(=O)OC(OC(=O)NC1=C(C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C#N)C1=CC=CC=C1)C(=O)N(C)C1=CC=CC=C1
C31H23ClF6N6O5
null
null
[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-cyano-4-phenyl-1H-pyrazol-5-yl}carbamoyl)oxy][methyl(phenyl)carbamoyl]methyl 4,4,4-trifluoro-2-methylbutanoate
null
null
null
InChI=1S/C6H12F2NO.C6H3N3O7/c1-9(2,3)4-5(10)6(7)8;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h6H,4H2,1-3H3;1-2,10H/q+1;/p-1
ACGVQEOPOVOPOF-UHFFFAOYSA-M
C[N+](C)(C)CC(=O)C(F)F.[O-]C1=C(C=C(C=C1[N](=O)=O)[N](=O)=O)[N](=O)=O
C12H14F2N4O8
null
null
(3,3-difluoro-2-oxopropyl)trimethylazanium 2,4,6-trinitrobenzen-1-olate
null
null
null
InChI=1S/C20H18Br2N2O4/c1-26-14-4-2-12(3-5-14)16(7-19(25)28-15-10-27-11-15)17(8-23)13-6-18(21)20(22)24-9-13/h2-6,9,15-17H,7,10-11H2,1H3/t16-,17+/m0/s1
ACGXFNBBSLIAPM-DLBZAZTESA-N
COC1=CC=C(C=C1)[C@H](CC(=O)OC1COC1)[C@H](C#N)C1=CN=C(Br)C(Br)=C1
C20H18Br2N2O4
null
null
oxetan-3-yl (3R,4S)-4-cyano-4-(5,6-dibromopyridin-3-yl)-3-(4-methoxyphenyl)butanoate
null
null
null
InChI=1S/C7H11NO2/c9-6(10)5-1-7(2-5)3-8-4-7/h5,8H,1-4H2,(H,9,10)
ACGZSACKMXZHNC-UHFFFAOYSA-N
C1C(CC12CNC2)C(=O)O
C7H11NO2
C1C(CC12CNC2)C(=O)O
2-azaspiro[3.3]heptane-6-carboxylic acid
2-azaspiro[3.3]heptane-6-carboxylic acid
{"intermediateNodes":["CHEMONTID:0000347"],"alternativeParents":["CHEMONTID:0000503","CHEMONTID:0001166","CHEMONTID:0000102","CHEMONTID:0001137","CHEMONTID:0002228","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0003610","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents"...
{"wo":1,"ep":1,"us":3}
null
InChI=1S/C20H17Cl2F2NO2/c1-12-4-2-5-13(10-12)16(11-25)14(8-9-27-20(26)19(23)24)15-6-3-7-17(21)18(15)22/h2-7,10,14,16,19H,8-9H2,1H3/t14-,16-/m1/s1
ACHASXNJRMOPSS-GDBMZVCRSA-N
CC1=CC=CC(=C1)[C@@H](C#N)[C@H](CCOC(=O)C(F)F)C1=C(Cl)C(Cl)=CC=C1
C20H17Cl2F2NO2
null
null
(3S,4S)-4-cyano-3-(2,3-dichlorophenyl)-4-(3-methylphenyl)butyl 2,2-difluoroacetate
null
null
null
InChI=1S/C19H33ClN2OSi/c1-8-22(5)14-21-19-15(3)13-17(16(4)18(19)20)23-11-10-12-24(6,7)9-2/h13-14H,8-12H2,1-7H3/b21-14+
ACHKLSZNOBIZAD-KGENOOAVSA-N
CCN(C)\C=N\C1=C(Cl)C(C)=C(OCCC[Si](C)(C)CC)C=C1C
C19H33ClN2OSi
null
null
(E)-N'-{2-chloro-4-[3-(ethyldimethylsilyl)propoxy]-3,6-dimethylphenyl}-N-ethyl-N-methylmethanimidamide
null
null
null
InChI=1S/C21H20F4N2O3/c1-2-27-10-9-13(12-7-8-17(15(23)11-12)30-21(24)25)18(20(27)29)19(28)26-16-6-4-3-5-14(16)22/h3-8,11,13,18,21H,2,9-10H2,1H3,(H,26,28)
ACHVVVUVHFPXOQ-UHFFFAOYSA-N
CCN1CCC(C(C(=O)NC2=C(F)C=CC=C2)C1=O)C1=CC(F)=C(OC(F)F)C=C1
C21H20F4N2O3
null
null
4-[4-(difluoromethoxy)-3-fluorophenyl]-1-ethyl-N-(2-fluorophenyl)-2-oxopiperidine-3-carboxamide
null
null
null
InChI=1S/C8H14O3/c1-3-5-10-6-7-11-8(9)4-2/h4H,2-3,5-7H2,1H3
ACHWNFGWACZQHU-UHFFFAOYSA-N
CCCOCCOC(=O)C=C
C8H14O3
CCCOCCOC(=O)C=C
2-propoxyethyl prop-2-enoate
2-propoxyethyl prop-2-enoate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003626","CHEMONTID:0001137","CHEMONTID:0001167","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Acrylic acid ester","Alpha,beta-unsaturated carboxylic ester","Enoate ester","Carboxylic acid ester","Monocarboxylic acid or derivatives...
{"de":2,"no":2,"tw":46,"jp":158,"wo":23,"cn":95,"ep":147,"gb":31,"ca":21,"nl":3,"us":227}
null
InChI=1S/C22H15F5N4O4/c1-8-12-6-10(23)7-13(24)18(12)35-17(8)19(22(25,26)27)29-21-28-16-14(31(33)34)5-9-3-2-4-11(9)15(16)20(32)30-21/h5-7,19H,2-4H2,1H3,(H2,28,29,30,32)/t19-/m1/s1
ACHWVAKDAYLQHO-LJQANCHMSA-N
CC1=C(OC2=C(F)C=C(F)C=C12)[C@@H](NC1=NC(=O)C2=C(N1)C(=CC1=C2CCC1)[N](=O)=O)C(F)(F)F
C22H15F5N4O4
CC1=C(OC2=C(F)C=C(F)C=C12)C(NC1=NC(=O)C2=C(N1)C(=CC1=C2CCC1)N(=O)=O)C(F)(F)F
null
3-{[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]amino}-5-nitro-1H,4H,7H,8H,9H-cyclopenta[f]quinazolin-1-one
null
null
null
InChI=1S/C21H22N2O5/c1-2-3-11-27-19(25)17-18(22)28-15-10-6-9-14(24)16(15)21(17)12-7-4-5-8-13(12)23-20(21)26/h4-5,7-8H,2-3,6,9-11,22H2,1H3,(H,23,26)/t21-/m0/s1
ACHYNZGQYRJFBC-NRFANRHFSA-N
CCCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]11C(=O)NC2=CC=CC=C12
C21H22N2O5
CCCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)Nc1ccccc12
butyl (3S)-2'-amino-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate
butyl (4S)-2-amino-2',5-dioxo-1',2',5,6,7,8-hexahydrospiro[chromene-4,3'-indole]-3-carboxylate
{"alternativeParents":["CHEMONTID:0004325","CHEMONTID:0000086","CHEMONTID:0002448","CHEMONTID:0003891","CHEMONTID:0003890","CHEMONTID:0003626","CHEMONTID:0001663","CHEMONTID:0001168","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000455...
null
null
InChI=1S/C24H19Cl2NO/c1-27(19-14-17(25)13-18(26)15-19)23-12-5-4-10-22(23)24(28)21-11-6-8-16-7-2-3-9-20(16)21/h2-15,24,28H,1H3
ACHYXDMUYIGCAW-UHFFFAOYSA-N
CN(C1=CC(Cl)=CC(Cl)=C1)C1=C(C=CC=C1)C(O)C1=CC=CC2=C1C=CC=C2
C24H19Cl2NO
null
null
{2-[(3,5-dichlorophenyl)(methyl)amino]phenyl}(naphthalen-1-yl)methanol
null
null
null
InChI=1S/C15H22O5/c1-8-7-10-9(2)14(3,13(17)18-4)11(8)12(16)15(10,19-5)20-6/h7,9-11H,1-6H3/t9-,10-,11-,14+/m0/s1
ACHYZJBRGUAVMD-SCLSLTRXSA-N
[H][C@@]12C=C(C)[C@@]([H])(C(=O)C1(OC)OC)[C@@](C)([C@H]2C)C(=O)OC
C15H22O5
[H]C12C=C(C)C([H])(C(=O)C1(OC)OC)C(C)(C2C)C(=O)OC
null
methyl (1R,2R,3S,4S)-8,8-dimethoxy-2,3,6-trimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
null
null
null
InChI=1S/C23H24ClNO5S/c1-13(26)19-10-17(31(2,29)30)11-20-18-8-5-15(9-21(27)28)22(18)25(23(19)20)12-14-3-6-16(24)7-4-14/h3-4,6-7,10-11,13,15,26H,5,8-9,12H2,1-2H3,(H,27,28)/t13-,15+/m0/s1
ACIAOTYWHUSEBZ-DZGCQCFKSA-N
C[C@H](O)C1=C2N(CC3=CC=C(Cl)C=C3)C3=C(CC[C@@H]3CC(O)=O)C2=CC(=C1)[S](C)(=O)=O
C23H24ClNO5S
CC(O)C1=C2N(CC3=CC=C(Cl)C=C3)C3=C(CCC3CC(O)=O)C2=CC(=C1)S(C)(=O)=O
null
2-[(3R)-4-[(4-chlorophenyl)methyl]-5-[(1S)-1-hydroxyethyl]-7-methanesulfonyl-1H,2H,3H,4H-cyclopenta[b]indol-3-yl]acetic acid
null
null
null
InChI=1S/C20H26N4O6S/c1-12-10-23-20(2,30-12)7-4-8-24-18(27)15(11-22-19(24)31(3,28)29)17(26)14(9-21)16(25)13-5-6-13/h11-13,23,25H,4-8,10H2,1-3H3
ACICOJFCCMEQKH-UHFFFAOYSA-N
CC1CNC(C)(CCCN2C(=O)C(=CN=C2[S](C)(=O)=O)C(=O)C(C#N)=C(O)C2CC2)O1
C20H26N4O6S
null
null
3-cyclopropyl-2-{1-[3-(2,5-dimethyl-1,3-oxazolidin-2-yl)propyl]-2-methanesulfonyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl}-3-hydroxyprop-2-enenitrile
null
null
null
InChI=1S/C28H21F4N5/c29-23-14-12-22(13-15-23)24-25(28(30,31)32)35-37(27-33-16-7-17-34-27)26(24)36(18-20-8-3-1-4-9-20)19-21-10-5-2-6-11-21/h1-17H,18-19H2
ACIDHMWODWIUAO-UHFFFAOYSA-N
FC1=CC=C(C=C1)C1=C(N(CC2=CC=CC=C2)CC2=CC=CC=C2)N(N=C1C(F)(F)F)C1=NC=CC=N1
C28H21F4N5
null
null
N,N-dibenzyl-4-(4-fluorophenyl)-1-(pyrimidin-2-yl)-3-(trifluoromethyl)-1H-pyrazol-5-amine
null
null
null
InChI=1S/C26H36N8O3/c1-25(2,28)22(35)32-11-13-33(14-12-32)23(36)29-21-8-10-34(24(37)30-21)19-5-3-18(4-6-19)15-31-16-26(17-31)9-7-20(26)27/h3-6,8,10,20H,7,9,11-17,27-28H2,1-2H3,(H,29,30,36,37)
ACIFUAZVLSFDKH-UHFFFAOYSA-N
CC(C)(C(=O)N1CCN(CC1)C(=O)NC2=NC(=O)N(C=C2)C3=CC=C(C=C3)CN4CC5(C4)CCC5N)N
C26H36N8O3
CC(C)(C(=O)N1CCN(CC1)C(=O)NC2=NC(=O)N(C=C2)C3=CC=C(C=C3)CN4CC5(C4)CCC5N)N
N-[1-[4-[(7-amino-2-azaspiro[3.3]heptan-2-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
N-{1-[4-({5-amino-2-azaspiro[3.3]heptan-2-yl}methyl)phenyl]-2-oxo-1,2-dihydropyrimidin-4-yl}-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
null
null
null
InChI=1S/C28H25F7N2O4/c1-3-10-36-24(39)15(2)37-25(40)22-9-8-21(19-6-4-5-7-20(19)22)23(38)14-26(41,28(33,34)35)16-11-17(27(30,31)32)13-18(29)12-16/h4-9,11-13,15,41H,3,10,14H2,1-2H3,(H,36,39)(H,37,40)
ACIFUWLAPKWUTJ-UHFFFAOYSA-N
CCCNC(=O)C(C)NC(=O)C1=CC=C(C(=O)CC(O)(C2=CC(=CC(F)=C2)C(F)(F)F)C(F)(F)F)C2=C1C=CC=C2
C28H25F7N2O4
null
null
N-propyl-2-[(4-{4,4,4-trifluoro-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxybutanoyl}naphthalen-1-yl)formamido]propanamide
null
null
null
InChI=1S/C5H5.C2H11B10.2CO.Fe/c1-2-4-5-3-1;1-3-2-4(1,3)6(1)8(2,4)10(2)7(2,3)5(1,3)9(1,6)11(5,7,10)12(6,8,9)10;2*1-2;/h1-5H;1-11H;;;/q2*-1;;;+2
ACIHOBUOTQZZRA-UHFFFAOYSA-N
[Fe++]1234([CH-]5[CH]1=[CH]2[CH]3=[CH]45)(C#[O])(C#[O])[B-]1234[BH]567[BH]118[BH]229[BH]33%10[BH]%11%12%13[BH]55([BH]%11%11%14[BH]12([CH]685%11)[CH]93%12%14)[BH]47%10%13
C9H16B10FeO2
[Fe++]1234([CH-]5[CH]1=[CH]2[CH]3=[CH]45)(C#[O])(C#[O])[B-]1234[BH]567[BH]118[BH]229[BH]33%10[BH]%11%12%13[BH]55([BH]%11%11%14[BH]12([CH]685%11)[CH]93%12%14)[BH]47%10%13
null
6-[1,1-bis(hydroxymethyl)-1-ferrapentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexa-3,5-diene-1,1-bis(ylium)-2-uid-1-yl]-1λ⁶,2λ⁶,3λ⁶,4λ⁶,5λ⁶-pentabora-6λ⁵-bora-7λ⁶,8λ⁶,10λ⁶,11λ⁶-tetraboranonadecacyclo[5.4.1.0¹,³.0¹,⁴.0²,⁶.0²,⁷.0²,¹².0³,⁵.0³,⁶.0⁴,⁹.0⁴,¹¹.0⁵,⁸.0⁵,⁹.0⁶,⁸.0⁷,¹⁰.0⁸,¹⁰.0⁹,¹¹.0¹⁰,¹².0¹¹,¹²]dodecan-6-uide
null
null
null
InChI=1S/C24H18F2N2/c1-24(15-7-3-2-4-8-15,19-14-27-21-10-6-5-9-17(19)21)23-13-18-20(26)11-16(25)12-22(18)28-23/h2-14,27-28H,1H3/t24-/m1/s1
ACIHWUSDQXUEBA-XMMPIXPASA-N
C[C@](C1=CC2=C(F)C=C(F)C=C2N1)(C1=CNC2=CC=CC=C12)C1=CC=CC=C1
C24H18F2N2
null
null
4,6-difluoro-2-[(1R)-1-(1H-indol-3-yl)-1-phenylethyl]-1H-indole
null
null
null
InChI=1S/C51H32N4O/c1-2-15-35(16-3-1)54-43-24-10-5-19-38(43)51(39-20-6-11-25-44(39)54)40-21-7-13-27-46(40)56-47-28-14-18-36(48(47)51)33-29-31-34(32-30-33)49-52-41-22-8-4-17-37(41)50-53-42-23-9-12-26-45(42)55(49)50/h1-32H
ACIIAPZKNGUCEL-UHFFFAOYSA-N
O1C2=CC=CC=C2C2(C3=CC=CC=C3N(C3=CC=CC=C3)C3=CC=CC=C23)C2=C(C=CC=C12)C1=CC=C(C=C1)C1=NC2=CC=CC=C2C2=NC3=CC=CC=C3N12
C51H32N4O
O1C2=CC=CC=C2C2(C3=CC=CC=C3N(C3=CC=CC=C3)C3=CC=CC=C23)C2=C(C=CC=C12)C1=CC=C(C=C1)C1=NC2=CC=CC=C2C2=NC3=CC=CC=C3N12
null
10-phenyl-1'-(4-{8,10,17-triazatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(17),2,4,6,8,11,13,15-octaen-9-yl}phenyl)-10H-spiro[acridine-9,9'-xanthene]
null
null
null
InChI=1S/C7H10N2O3S/c1-5-3-13(10,11)6-7(5,12-2)4-8-9-6/h3,6H,4H2,1-2H3
ACIJEFOXHQBNAQ-UHFFFAOYSA-N
COC12CN=NC1[S](=O)(=O)C=C2C
C7H10N2O3S
null
null
3a-methoxy-4-methyl-3H,3aH,6aH-6λ⁶-thieno[2,3-c]pyrazole-6,6-dione
null
null
null
InChI=1S/C12H7NO5S2/c14-7-9(8(10(15)16)18-11(7)17)20-12-13-5-3-1-2-4-6(5)19-12/h1-4,8,14H,(H,15,16)
ACIJFVBZLKHCTF-UHFFFAOYSA-N
C1=CC=C2C(=C1)N=C(S2)SC3=C(C(=O)OC3C(=O)O)O
C12H7NO5S2
C1=CC=C2C(=C1)N=C(S2)SC3=C(C(=O)OC3C(=O)O)O
3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-5-oxo-2H-furan-2-carboxylic acid
3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-5-oxo-2,5-dihydrofuran-2-carboxylic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004631","CHEMONTID:0004020","CHEMONTID:0002448","CHEMONTID:0002223","CHEMONTID:0000346","CHEMONTID:0000095","CHEMONTID:0004144","CHEMONTID:0003626","CHEMONTID:0002352","CHEMONTID:0000050","CHEMONTID:0003260","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:000...
{"jp":1,"wo":2,"ep":3,"ca":1,"us":3}
null
InChI=1S/C19H17N5O3S/c1-25-13-4-5-15(27-3)16(9-13)28-18-7-6-17-21-22-19(24(17)23-18)12-8-14(26-2)11-20-10-12/h4-11H,1-3H3
ACILOMYAPHBUOV-UHFFFAOYSA-N
COC1=CC(=C(C=C1)OC)SC2=NN3C(=NN=C3C4=CC(=CN=C4)OC)C=C2
C19H17N5O3S
COC1=CC(=C(C=C1)OC)SC2=NN3C(=NN=C3C4=CC(=CN=C4)OC)C=C2
6-(2,5-dimethoxyphenyl)sulfanyl-3-(5-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazine
3-{6-[(2,5-dimethoxyphenyl)sulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}-5-methoxypyridine
{"alternativeParents":["CHEMONTID:0003319","CHEMONTID:0004111","CHEMONTID:0002117","CHEMONTID:0002359","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0000074","CHEMONTID:0000099","CHEMONTID:0004144","CHEMONTID:0003260","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:000415...
null
null
InChI=1S/C154H249N47O46S2/c1-76(2)66-102(192-132(227)91(38-28-62-171-153(166)167)181-134(229)93(44-50-110(159)204)178-124(219)80(9)158)141(236)186-98(49-55-118(213)214)138(233)196-109(73-120(217)218)147(242)200-122(79(7)8)149(244)197-104(68-84-30-17-15-18-31-84)140(235)175-81(10)125(220)173-74-115(209)177-88(34-21-24-5...
ACILWPIQBOGONE-OFOMDCQZSA-N
CSCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)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](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(...
C154H249N47O46S2
null
null
(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-4-carbamoylbutanamido]-5-carbamimidamidopentan...
null
null
null
InChI=1S/C11H13ClN2O2S/c1-7-2-3-9(17-7)13-11(16)8-5-14(6-8)10(15)4-12/h2-3,8H,4-6H2,1H3,(H,13,16)
ACIMHJYKGHKKHZ-UHFFFAOYSA-N
CC1=CC=C(S1)NC(=O)C2CN(C2)C(=O)CCl
C11H13ClN2O2S
CC1=CC=C(S1)NC(=O)C2CN(C2)C(=O)CCl
1-(2-chloroacetyl)-N-(5-methylthiophen-2-yl)azetidine-3-carboxamide
1-(2-chloroacetyl)-N-(5-methylthiophen-2-yl)azetidine-3-carboxamide
null
null
null
InChI=1S/C38H69N9O13/c1-9-20(6)29(38(59)60)46-37(58)30(21(7)48)45-26(50)17-41-32(53)24(13-14-27(51)52)43-36(57)31(22(8)49)47-34(55)25(16-18(2)3)44-33(54)23(12-10-11-15-39)42-35(56)28(40)19(4)5/h18-25,28-31,48-49H,9-17,39-40H2,1-8H3,(H,41,53)(H,42,56)(H,43,57)(H,44,54)(H,45,50)(H,46,58)(H,47,55)(H,51,52)(H,59,60)/t20-,2...
ACIPQDGGENOQNC-ATJAYXCMSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)[C@@H](C)O)C(O)=O
C38H69N9O13
null
null
(2S,3S)-2-[(2S,3R)-2-{2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-amino-3-methylbutanamido]hexanamido]-4-methylpentanamido]-3-hydroxybutanamido]-4-carboxybutanamido]acetamido}-3-hydroxybutanamido]-3-methylpentanoic acid
null
null
null
InChI=1S/4C4H9.2Al.O/c4*1-3-4-2;;;/h4*1,3-4H2,2H3;;;
ACIRMTDSYZCTAP-UHFFFAOYSA-N
CCCC[Al](CCCC)O[Al](CCCC)CCCC
C16H36Al2O
CCCC[Al](CCCC)O[Al](CCCC)CCCC
dibutyl(dibutylalumanyloxy)alumane
dibutyl[(dibutylalumanyl)oxy]alumane
{"alternativeParents":["CHEMONTID:0004603","CHEMONTID:0004150","CHEMONTID:0004568"],"directParent":"CHEMONTID:0004036","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","substituents":["Organic metal salt","Organic oxygen compound","Alkylaluminium or derivatives","H...
{"ca":5,"de":23,"ep":65,"gb":2,"it":1,"nl":2,"no":2,"sg":7,"us":114,"wo":4}
null
InChI=1S/C41H52ClN3O8/c1-4-45-21-39(16-15-32(52-3)41-26-18-25-30(51-2)20-40(50,34(26)35(25)47)27(36(41)45)19-31(39)41)22-53-38(49)24-11-6-8-13-29(24)44-37(48)23-10-5-7-12-28(23)43-33(46)14-9-17-42/h5-8,10-13,25-27,30-32,34-36,47,50H,4,9,14-22H2,1-3H3,(H,43,46)(H,44,48)/t25-,26-,27+,30+,31-,32+,34-,35+,36+,39+,40+,41-/m...
ACIVRSHSZHSCIP-JORGSLEKSA-N
[H][C@]12C[C@]3([H])[C@]([H])([C@H]1O)[C@](O)(C[C@@H]2OC)[C@@]1([H])C[C@@]2([H])[C@@]33[C@H](CC[C@@]2(COC(=O)C2=C(NC(=O)C4=C(NC(=O)CCCCl)C=CC=C4)C=CC=C2)CN(CC)[C@@]13[H])OC
C41H52ClN3O8
[H]C12CC3([H])C([H])(C1O)C(O)(CC2OC)C1([H])CC2([H])C33C(CCC2(COC(=O)C2=C(NC(=O)C4=C(NC(=O)CCCCl)C=CC=C4)C=CC=C2)CN(CC)C13[H])OC
null
[(1S,2R,3R,4S,5S,6S,8S,9S,10S,13S,16S,17R)-11-ethyl-4,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-[2-(4-chlorobutanamido)benzamido]benzoate
null
null
null
InChI=1S/C14H16O6/c1-17-14-12-11(20-12)10(15)9(19-14)7-18-13(16)8-5-3-2-4-6-8/h2-6,9-12,14-15H,7H2,1H3/t9-,10+,11+,12+,14+/m1/s1/i10D
ACIVZKQDWRKWAY-JOLUJEBTSA-N
[H][C@]12O[C@@]1([H])[C@@]([2H])(O)[C@@H](COC(=O)C1=CC=CC=C1)O[C@@H]2OC
C14H16O6
[H]C12OC1([H])C([2H])(O)C(COC(=O)C1=CC=CC=C1)OC2OC
null
[(1S,2S,4R,5S,6R)-5-hydroxy-2-methoxy(5-²H)-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl benzoate
null
null
null
InChI=1S/C20H19BrN2O4/c1-23(2)20(25)19(24)18-16(11-5-7-12(21)8-6-11)17-14(22-18)9-13(26-3)10-15(17)27-4/h5-10,22H,1-4H3
ACIYKIWWOINEIU-UHFFFAOYSA-N
COC1=CC(OC)=C2C(NC(C(=O)C(=O)N(C)C)=C2C2=CC=C(Br)C=C2)=C1
C20H19BrN2O4
CN(C)C(=O)C(=O)C1=C(C2=C(C=C(C=C2N1)OC)OC)C3=CC=C(C=C3)Br
2-[3-(4-bromophenyl)-4,6-dimethoxy-1H-indol-2-yl]-N,N-dimethyl-2-oxoacetamide
2-[3-(4-bromophenyl)-4,6-dimethoxy-1H-indol-2-yl]-N,N-dimethyl-2-oxoacetamide
{"alternativeParents":["CHEMONTID:0002497","CHEMONTID:0003670","CHEMONTID:0000138","CHEMONTID:0001098","CHEMONTID:0000128","CHEMONTID:0001029","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002334","...
null
null
InChI=1S/C35H35N3O2/c1-25-12-18-31-30(24-25)29(35(36-31)28-15-13-27(14-16-28)26-8-4-3-5-9-26)17-19-34(39)38-22-20-37(21-23-38)32-10-6-7-11-33(32)40-2/h3-16,18,24,36H,17,19-23H2,1-2H3
ACJFETYSCBTCMR-UHFFFAOYSA-N
CC1=CC2=C(C=C1)NC(=C2CCC(=O)N3CCN(CC3)C4=CC=CC=C4OC)C5=CC=C(C=C5)C6=CC=CC=C6
C35H35N3O2
CC1=CC2=C(C=C1)NC(=C2CCC(=O)N3CCN(CC3)C4=CC=CC=C4OC)C5=CC=C(C=C5)C6=CC=CC=C6
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[5-methyl-2-(4-phenylphenyl)-1H-indol-3-yl]propan-1-one
3-(2-{[1,1'-biphenyl]-4-yl}-5-methyl-1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
{"alternativeParents":["CHEMONTID:0000183","CHEMONTID:0001984","CHEMONTID:0003359","CHEMONTID:0000041","CHEMONTID:0002334","CHEMONTID:0004196","CHEMONTID:0003999","CHEMONTID:0004670","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0003901","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0001664","CHEMONTID:000414...
{"us":1}
null
InChI=1S/C16H12ClF2N3O2S/c1-21(15(23)9-3-5-11(18)12(19)7-9)14-16(25(2)24)22-8-10(17)4-6-13(22)20-14/h3-8H,1-2H3
ACJGCIORLYMXOJ-UHFFFAOYSA-N
CN(C(=O)C1=CC(F)=C(F)C=C1)C1=C(N2C=C(Cl)C=CC2=N1)[S](C)=O
C16H12ClF2N3O2S
null
null
N-{6-chloro-3-methanesulfinylimidazo[1,2-a]pyridin-2-yl}-3,4-difluoro-N-methylbenzamide
null
null
null
InChI=1S/C19H22N2O3/c1-19(2,3)24-23-18-17(22)20-15-11-7-8-12-16(15)21(18)13-14-9-5-4-6-10-14/h4-12,18H,13H2,1-3H3,(H,20,22)
ACJHWKDVTCMAJN-UHFFFAOYSA-N
CC(C)(C)OOC1N(CC2=CC=CC=C2)C2=CC=CC=C2NC1=O
C19H22N2O3
null
null
4-benzyl-3-(tert-butylperoxy)-1,2,3,4-tetrahydroquinoxalin-2-one
null
null
null
InChI=1S/C20H16F5IN4O5S/c1-3-36(32,33)18-16(27-15-5-4-10(26)8-29(15)18)30-9-28(2)12-7-13(34-19(21)22)14(35-20(23,24)25)6-11(12)17(30)31/h4-8,19H,3,9H2,1-2H3
ACJIDNITRZWZKZ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(I)=CN12)N1CN(C)C2=CC(OC(F)F)=C(OC(F)(F)F)C=C2C1=O
C20H16F5IN4O5S
null
null
7-(difluoromethoxy)-3-[3-(ethanesulfonyl)-6-iodoimidazo[1,2-a]pyridin-2-yl]-1-methyl-6-(trifluoromethoxy)-1,2,3,4-tetrahydroquinazolin-4-one
null
null
null
InChI=1S/C14H11N5O/c20-14-16-15-12-9-18-8-4-7-11(18)13(17-19(12)14)10-5-2-1-3-6-10/h1-8H,9H2,(H,16,20)
ACJIJMMFMFPCGD-UHFFFAOYSA-N
O=C1NN=C2CN3C=CC=C3C(=NN12)C1=CC=CC=C1
C14H11N5O
O=C1NN=C2CN3C=CC=C3C(=NN12)C1=CC=CC=C1
null
9-phenyl-1,4,5,7,8-pentaazatricyclo[8.3.0.0³,⁷]trideca-3,8,10,12-tetraen-6-one
null
null
null
InChI=1S/C23H23N4O7P/c28-23(24-5-2-6-24)16-3-1-4-18(11-16)33-22-13-17-12-19(34-21(17)14-20(22)27(29)30)15-32-35(31,25-7-8-25)26-9-10-26/h1,3-4,11-14H,2,5-10,15H2
ACJJEGXFSATOQU-UHFFFAOYSA-N
O=C(N1CCC1)C1=CC=CC(OC2=C(C=C3OC(CO[P](=O)(N4CC4)N4CC4)=CC3=C2)[N](=O)=O)=C1
C23H23N4O7P
null
null
{5-[3-(azetidine-1-carbonyl)phenoxy]-6-nitro-1-benzofuran-2-yl}methyl bis(aziridin-1-yl)phosphinate
null
null
null
InChI=1S/C20H40N2O6S2.2CHF3O3S/c23-29(24,25)19-9-17-21(13-5-6-14-21)11-3-1-2-4-12-22(15-7-8-16-22)18-10-20-30(26,27)28;2*2-1(3,4)8(5,6)7/h1-20H2;2*(H,5,6,7)
ACJLPQBJMJVSBS-UHFFFAOYSA-N
[O-][S](=O)(=O)C(F)(F)F.[O-][S](=O)(=O)C(F)(F)F.O[S](=O)(=O)CCC[N+]1(CCCCCC[N+]2(CCC[S](O)(=O)=O)CCCC2)CCCC1
C22H42F6N2O12S4
null
null
1-(3-sulfopropyl)-1-{6-[1-(3-sulfopropyl)pyrrolidin-1-ium-1-yl]hexyl}pyrrolidin-1-ium ditrifluoromethanesulfonate
null
null
null
InChI=1S/C58H43NS/c1-57(2)50-32-28-39(34-49(50)45-29-26-38(33-51(45)57)42-19-11-10-18-41(42)36-15-6-5-7-16-36)59(53-23-14-22-48-46-21-12-13-24-54(46)60-56(48)53)40-27-31-44-47-30-25-37-17-8-9-20-43(37)55(47)58(3,4)52(44)35-40/h5-35H,1-4H3
ACJMVDUWUDSLLR-UHFFFAOYSA-N
CC1(C)C2=CC=C(C=C2C2=CC=C(C=C12)C1=C(C=CC=C1)C1=CC=CC=C1)N(C1=CC=C2C3=CC=C4C=CC=CC4=C3C(C)(C)C2=C1)C1=C2SC3=CC=CC=C3C2=CC=C1
C58H43NS
null
null
N-(7-{[1,1'-biphenyl]-2-yl}-9,9-dimethyl-9H-fluoren-3-yl)-N-{11,11-dimethyl-11H-benzo[a]fluoren-9-yl}-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-amine
null
null
null
InChI=1S/C20H25FN2O/c1-6-23(5)13-22-19-11-15(3)20(12-14(19)2)24-16(4)17-7-9-18(21)10-8-17/h7-13,16H,6H2,1-5H3
ACJNOQFSUWERHD-UHFFFAOYSA-N
CCN(C)C=NC1=CC(C)=C(OC(C)C2=CC=C(F)C=C2)C=C1C
C20H25FN2O
null
null
N-ethyl-N'-{4-[1-(4-fluorophenyl)ethoxy]-2,5-dimethylphenyl}-N-methylmethanimidamide
null
null
null
InChI=1S/C49H82N14O13S/c1-26(2)21-33(60-44(71)34(22-27(3)4)61-45(72)35(23-29-13-8-7-9-14-29)59-40(67)30(51)15-12-19-55-49(53)54)43(70)58-32(17-20-77-6)42(69)63-37(25-39(65)66)47(74)62-36(24-38(52)64)46(73)57-31(16-10-11-18-50)41(68)56-28(5)48(75)76/h7-9,13-14,26-28,30-37H,10-12,15-25,50-51H2,1-6H3,(H2,52,64)(H,56,68)(H...
ACJSHLGOTDYGSJ-MVRODVQUSA-N
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(O)=O
C49H82N14O13S
null
null
(3S)-3-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-carboxyethyl]carbamoyl}pentyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-3-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-phenylpropanamido]-4-methylpentanamido]-4-methylpentanamido]-4-(methylsulfanyl)butanamido]propanoic acid
null
null
null
InChI=1S/C16H34N6O7.5ClH/c17-2-1-3-22-16(26)29-14-10(23)6(19)4-7(20)13(14)28-15-9(21)12(25)11(24)8(5-18)27-15;;;;;/h6-15,23-25H,1-5,17-21H2,(H,22,26);5*1H/t6-,7+,8-,9-,10+,11-,12-,13-,14-,15-;;;;;/m1...../s1
ACJWDYSJSIBXER-AGHJRFGTSA-N
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)OC(=O)NCCCN)O)N.Cl.Cl.Cl.Cl.Cl
C16H39Cl5N6O7
C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC(=O)NCCCN)O)N.Cl.Cl.Cl.Cl.Cl
[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl] N-(3-aminopropyl)carbamate;pentahydrochloride
(1R,2R,3S,5R,6S)-3,5-diamino-2-{[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-hydroxycyclohexyl N-(3-aminopropyl)carbamate pentahydrochloride
null
null
null
InChI=1S/C8H18O3/c1-2-3-7(10)6-8(11)4-5-9/h7-11H,2-6H2,1H3/t7-,8-/m0/s1
ACJYCDKJLOEELU-YZYOREDDSA-N
CCC[C@H](O)C[C@@H](O)CCO
C8H18O3
CCCC(O)CC(O)CCO
(3S,5S)-octane-1,3,5-triol
(3S,5S)-octane-1,3,5-triol
{"alternativeParents":["CHEMONTID:0001661","CHEMONTID:0002286","CHEMONTID:0000286","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001334","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0001334","substituents":["Fatty alcohol","Secondary alc...
null
null
InChI=1S/C18H16F2O2/c19-18(20,17(21)22-12-13-6-7-13)16-10-8-15(9-11-16)14-4-2-1-3-5-14/h1-5,8-11,13H,6-7,12H2
ACJYDZSWNVQANX-UHFFFAOYSA-N
FC(F)(C(=O)OCC1CC1)C1=CC=C(C=C1)C1=CC=CC=C1
C18H16F2O2
null
null
cyclopropylmethyl 2-{[1,1'-biphenyl]-4-yl}-2,2-difluoroacetate
null
null
null
InChI=1S/C20H13BrF3N7O5S2/c1-2-37(33,34)18-16(29-14-5-13(21)27-9-31(14)18)11-7-26-19-28-12(8-30(19)17(11)32)10-3-4-15(25-6-10)38(35,36)20(22,23)24/h3-9H,2H2,1H3,(H,26,28)
ACJYGTVDDGAVCB-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(Br)N=CN12)C1=CN=C2NC(=CN2C1=O)C1=CN=C(C=C1)[S](=O)(=O)C(F)(F)F
C20H13BrF3N7O5S2
null
null
6-[7-bromo-3-(ethanesulfonyl)imidazo[1,2-c]pyrimidin-2-yl]-2-(6-trifluoromethanesulfonylpyridin-3-yl)-1H,5H-imidazo[1,2-a]pyrimidin-5-one
null
null
null
InChI=1S/C18H25NO/c1-12-9-13-10-16-14-5-3-4-6-18(14,7-8-19(16)2)15(13)11-17(12)20/h9,11,14,16,20H,3-8,10H2,1-2H3
ACJZLXNNKHMBHC-UHFFFAOYSA-N
CN1CCC23CCCCC2C1CC1=CC(C)=C(O)C=C31
C18H25NO
CN1CCC23CCCCC2C1CC1=CC(C)=C(O)C=C31
null
5,17-dimethyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6-trien-4-ol
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000025","CHEMONTID:0004007","CHEMONTID:0000048","CHEMONTID:0003899","CHEMONTID:0004646","CHEMONTID:0000195","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0004150"],"substituents":["Morphinan","Phenanthrene","Benzazoci...
null
null
InChI=1S/C26H27N9O2/c1-4-19-14-21(35(32-19)20-7-5-6-18(13-20)25-30-31-26(27)37-25)22(36)12-17-8-9-23(29-15-17)34-11-10-28-24(34)16-33(2)3/h5-11,13-15H,4,12,16H2,1-3H3,(H2,27,31)
ACKFWNONRNRXKN-UHFFFAOYSA-N
CCC1=NN(C(=C1)C(=O)CC1=CN=C(C=C1)N1C=CN=C1CN(C)C)C1=CC(=CC=C1)C1=NN=C(N)O1
C26H27N9O2
null
null
1-{1-[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-3-ethyl-1H-pyrazol-5-yl}-2-(6-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}pyridin-3-yl)ethan-1-one
null
null
null
InChI=1S/C8H8N4O/c13-6-8-9-10-11-12(8)7-4-2-1-3-5-7/h1-5,13H,6H2
ACKJYBUCEWZWOG-UHFFFAOYSA-N
C1=CC=C(C=C1)N2C(=NN=N2)CO
C8H8N4O
C1=CC=C(C=C1)N2C(=NN=N2)CO
(1-phenyltetrazol-5-yl)methanol
(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methanol
null
{"ep":3,"us":8}
null
InChI=1S/C34H47N15O7/c1-19(50)45-27(8-22-12-37-16-42-22)31(53)40-6-4-3-5-25(32(54)48-26(30(35)52)7-21-11-36-15-41-21)47-34(56)29(10-24-14-39-18-44-24)49-33(55)28(46-20(2)51)9-23-13-38-17-43-23/h11-18,25-29H,3-10H2,1-2H3,(H2,35,52)(H,36,41)(H,37,42)(H,38,43)(H,39,44)(H,40,53)(H,45,50)(H,46,51)(H,47,56)(H,48,54)(H,49,55)...
ACKNFMBZFVSUNA-ZIUUJSQJSA-N
CC(=O)N[C@@H](CC1=CN=CN1)C(=O)NCCCC[C@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC1=CN=CN1)NC(C)=O)C(=O)N[C@@H](CC1=CN=CN1)C(N)=O
C34H47N15O7
CC(=O)NC(CC1=CN=CN1)C(=O)NCCCCC(NC(=O)C(CC1=CN=CN1)NC(=O)C(CC1=CN=CN1)NC(C)=O)C(=O)NC(CC1=CN=CN1)C(N)=O
null
(2S)-N-[(1S)-1-carbamoyl-2-(1H-imidazol-5-yl)ethyl]-6-[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanamido]-2-[(2S)-2-[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanamido]-3-(1H-imidazol-5-yl)propanamido]hexanamide
null
null
null
InChI=1S/C52H80N14O23/c1-6-22(2)39(63-46(82)32(20-68)58-36(74)17-53)48(84)60-30(15-35(54)73)51(87)66-13-7-8-34(66)47(83)61-31(19-67)42(78)55-18-37(75)57-29(16-38(76)77)44(80)64-41(25(5)71)50(86)65-40(24(4)70)49(85)62-33(21-69)45(81)59-28(43(79)56-23(3)52(88)89)14-26-9-11-27(72)12-10-26/h9-12,22-25,28-34,39-41,67-72H,6-...
ACKNTCJSFZNIDW-VKJCMPBUSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(O)=O
C52H80N14O23
null
null
(3S)-3-{2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-(2-aminoacetamido)-3-hydroxypropanamido]-3-methylpentanamido]-3-carbamoylpropanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]acetamido}-3-{[(1S,2R)-1-{[(1S,2R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxyethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-hydroxyet...
null
null
null
InChI=1S/C30H41ClN6O7/c1-3-4-5-6-7-8-9-10-14-19-43-30(39)44-28(27(38)34(2)25-15-12-11-13-16-25)36-23-42-22-35(29(36)33-37(40)41)21-24-17-18-26(31)32-20-24/h11-13,15-18,20,28H,3-10,14,19,21-23H2,1-2H3/b33-29+
ACKQINHZXRWITD-XPXRSFDGSA-N
CCCCCCCCCCCOC(=O)OC(N1COCN(CC2=CN=C(Cl)C=C2)\C1=N/[N](=O)=O)C(=O)N(C)C1=CC=CC=C1
C30H41ClN6O7
null
null
2-[(4E)-5-[(6-chloropyridin-3-yl)methyl]-4-(nitroimino)-1,3,5-oxadiazinan-3-yl]-N-methyl-N-phenyl-2-{[(undecyloxy)carbonyl]oxy}acetamide
null
null
null
InChI=1S/C28H32N4O4/c1-7-29-26(34)28(5,6)32-25(33)22-15-21(24-30-12-13-36-24)18(3)14-23(22)31(27(32)35)16-19(4)20-11-9-8-10-17(20)2/h8-15,19H,7,16H2,1-6H3,(H,29,34)
ACKSLWDYDVLTGV-UHFFFAOYSA-N
CCNC(=O)C(C)(C)N1C(=O)N(CC(C)C2=C(C)C=CC=C2)C2=CC(C)=C(C=C2C1=O)C1=NC=CO1
C28H32N4O4
null
null
N-ethyl-2-methyl-2-{7-methyl-1-[2-(2-methylphenyl)propyl]-6-(1,3-oxazol-2-yl)-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl}propanamide
null
null
null
InChI=1S/C27H31FN4O5/c1-16-21(7-8-24(28)31-16)22-11-18(15-30-26(34)37-27(2,3)4)12-23(32-22)25(33)29-14-17-9-19(35-5)13-20(10-17)36-6/h7-13H,14-15H2,1-6H3,(H,29,33)(H,30,34)
ACKVMXCYNHWDPS-UHFFFAOYSA-N
COC1=CC(OC)=CC(CNC(=O)C2=NC(=CC(CNC(=O)OC(C)(C)C)=C2)C2=C(C)N=C(F)C=C2)=C1
C27H31FN4O5
null
null
tert-butyl N-[(6-{[(3,5-dimethoxyphenyl)methyl]carbamoyl}-6'-fluoro-2'-methyl-[2,3'-bipyridin]-4-yl)methyl]carbamate
null
null
null
InChI=1S/C14H12BrNO2/c1-10-2-5-13(6-3-10)16(18)9-11-8-12(15)4-7-14(11)17/h2-9,17H,1H3
ACKWQKUOAJEHSR-UHFFFAOYSA-N
CC1=CC=C(C=C1)[N](=O)=CC1=C(O)C=CC(Br)=C1
C14H12BrNO2
null
null
1-(5-bromo-2-hydroxyphenyl)-N-(4-methylphenyl)methanimine oxide
null
null
null
InChI=1S/C21H22N6O3/c1-14-11-18(27(25-14)17-4-2-3-15(12-17)20(22)28)21(29)24-16-5-6-19(23-13-16)26-7-9-30-10-8-26/h2-6,11-13H,7-10H2,1H3,(H2,22,28)(H,24,29)
ACKXLGIJCBLZBD-UHFFFAOYSA-N
CC1=NN(C(=C1)C(=O)NC1=CN=C(C=C1)N1CCOCC1)C1=CC(=CC=C1)C(N)=O
C21H22N6O3
null
null
1-(3-carbamoylphenyl)-3-methyl-N-[6-(morpholin-4-yl)pyridin-3-yl]-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C20H15ClF4N4O6/c1-3-33-17(31)9-34-18-26-5-4-15(27-18)35-13-7-12(11(22)6-10(13)21)29-16(30)8-14(20(23,24)25)28(2)19(29)32/h4-8H,3,9H2,1-2H3
ACKXMQRJVZFOSC-UHFFFAOYSA-N
CCOC(=O)COC1=NC=CC(OC2=C(Cl)C=C(F)C(=C2)N2C(=O)C=C(N(C)C2=O)C(F)(F)F)=N1
C20H15ClF4N4O6
null
null
ethyl 2-[(4-{2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenoxy}pyrimidin-2-yl)oxy]acetate
null
null
null
InChI=1S/C24H27BrN6OS/c1-6-17-9-8-10-21(31-24(32)29(5)27-28-31)19(17)14-33-23-12-18(7-2)22(11-15(23)3)30-13-20(25)16(4)26-30/h8-13H,6-7,14H2,1-5H3
ACKZUPSGWPWJKH-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1CSC1=CC(CC)=C(C=C1C)N1C=C(Br)C(C)=N1
C24H27BrN6OS
null
null
1-[2-({[4-(4-bromo-3-methyl-1H-pyrazol-1-yl)-5-ethyl-2-methylphenyl]sulfanyl}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H24Cl2N2O3/c1-6-28-25-17(20(26)27-5)12-14-11-13(7-8-16(14)22)19-18(23)15(9-10-24-19)21(2,3)4/h7-11H,6,12H2,1-5H3/b25-17+
ACLASQHDMVVTCP-KOEQRZSOSA-N
CCO\N=C(/CC1=C(Cl)C=CC(=C1)C1=C(Cl)C(=CC=N1)C(C)(C)C)C(=O)OC
C21H24Cl2N2O3
CCON=C(CC1=C(Cl)C=CC(=C1)C1=C(Cl)C(=CC=N1)C(C)(C)C)C(=O)OC
null
methyl (2E)-3-[5-(4-tert-butyl-3-chloropyridin-2-yl)-2-chlorophenyl]-2-(ethoxyimino)propanoate
null
null
null
InChI=1S/C19H31NO2Si2/c1-22-17-16(14-13-15-11-9-8-10-12-15)20(18(17)21)19(23(2,3)4)24(5,6)7/h8-14,16-17,19H,1-7H3/b14-13+/t16-,17+/m1/s1
ACLASYRAWNDMQI-KGWAOHPJSA-N
CO[C@H]1[C@@H](\C=C\C2=CC=CC=C2)N(C([Si](C)(C)C)[Si](C)(C)C)C1=O
C19H31NO2Si2
COC1C(C=CC2=CC=CC=C2)N(C([Si](C)(C)C)[Si](C)(C)C)C1=O
null
(3S,4R)-1-[bis(trimethylsilyl)methyl]-3-methoxy-4-[(E)-2-phenylethenyl]azetidin-2-one
null
null
null
InChI=1S/C18H23ClN2O3/c1-24-18(23)20-14-6-7-15(16(19)10-14)17(22)21-9-8-12-4-2-3-5-13(12)11-21/h6-7,10,12-13H,2-5,8-9,11H2,1H3,(H,20,23)/t12-,13-/m0/s1
ACLBIAIZZKMDQN-NVHKGDCHSA-N
[H][C@@]12CCCC[C@@]1([H])CN(CC2)C(=O)C1=C(Cl)C=C(NC(=O)OC)C=C1
C18H23ClN2O3
[H]C12CCCCC1([H])CN(CC2)C(=O)C1=C(Cl)C=C(NC(=O)OC)C=C1
methyl N-[4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]carbamate
methyl N-{4-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]-3-chlorophenyl}carbamate
null
null
null
InChI=1S/C22H27FN4O3/c1-12-18(13(2)25(5)24-12)11-27-20-9-17(16-6-7-26(10-16)15(4)28)8-19(23)21(20)30-14(3)22(27)29/h8-9,14,16H,6-7,10-11H2,1-5H3/t14-,16-/m1/s1
ACLCKFNFHMXRTH-GDBMZVCRSA-N
C[C@H]1OC2=C(F)C=C(C=C2N(CC2=C(C)N(C)N=C2C)C1=O)[C@@H]1CCN(C1)C(C)=O
C22H27FN4O3
CC1OC2=C(F)C=C(C=C2N(CC2=C(C)N(C)N=C2C)C1=O)C1CCN(C1)C(C)=O
null
(2R)-6-[(3S)-1-acetylpyrrolidin-3-yl]-8-fluoro-2-methyl-4-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
null
null
null
InChI=1S/C22H27FN4O3/c1-12-18(13(2)25(5)24-12)11-27-20-9-17(16-6-7-26(10-16)15(4)28)8-19(23)21(20)30-14(3)22(27)29/h8-9,14,16H,6-7,10-11H2,1-5H3/t14-,16+/m1/s1
ACLCKFNFHMXRTH-ZBFHGGJFSA-N
C[C@H]1OC2=C(F)C=C(C=C2N(CC2=C(C)N(C)N=C2C)C1=O)[C@H]1CCN(C1)C(C)=O
C22H27FN4O3
null
null
(2R)-6-[(3R)-1-acetylpyrrolidin-3-yl]-8-fluoro-2-methyl-4-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
null
null
null
InChI=1S/C17H16F4N4O3/c1-4-11-14(26)27-15(24-28-11)16(2,3)25-8-9(17(19,20)21)12(23-25)13-10(18)6-5-7-22-13/h5-8,11H,4H2,1-3H3
ACLCVYLCOJGWCE-UHFFFAOYSA-N
CCC1ON=C(OC1=O)C(C)(C)N1C=C(C(=N1)C1=C(F)C=CC=N1)C(F)(F)F
C17H16F4N4O3
null
null
6-ethyl-3-{2-[3-(3-fluoropyridin-2-yl)-4-(trifluoromethyl)-1H-pyrazol-1-yl]propan-2-yl}-5,6-dihydro-1,4,2-dioxazin-5-one
null
null
null
InChI=1S/C10H16ClNO4/c1-3-16-10(14)12-5-4-7(11)6-8(12)9(13)15-2/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1
ACLHGXYFDHEERC-YUMQZZPRSA-N
CCOC(=O)N1CC[C@H](Cl)C[C@H]1C(=O)OC
C10H16ClNO4
CCOC(=O)N1CCC(Cl)CC1C(=O)OC
null
1-ethyl 2-methyl (2S,4S)-4-chloropiperidine-1,2-dicarboxylate
null
null
null
InChI=1S/C121H188N33O31P/c1-14-67(12)97(153-115(177)96(66(10)11)152-113(175)92(60-156)149-112(174)91(59-155)150-114(176)93(61-185-186(182,183)184)151-99(161)75(123)48-62(2)3)116(178)140-81(41-29-47-133-121(129)130)101(163)139-82(42-43-95(159)160)104(166)141-84(50-64(6)7)106(168)144-87(53-70-32-19-16-20-33-70)108(170)14...
ACLLGFZZILZHSN-WQNCDBDHSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO[P](O)(O)=O)NC(=O)[C@@H](N)CC(C)C)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CNC2=CC=...
C121H188N33O31P
null
null
(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S,2R)-1-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-3-methylbutyl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-carba...
null
null
null
InChI=1S/C10H8Br2ClNO2/c1-3-4-6(15)16-9-7(11)5(2)14-10(13)8(9)12/h3-4H,1-2H3
ACLLSABJWLTHCH-UHFFFAOYSA-N
CC=CC(=O)OC1=C(Br)C(Cl)=NC(C)=C1Br
C10H8Br2ClNO2
null
null
3,5-dibromo-2-chloro-6-methylpyridin-4-yl but-2-enoate
null
null
null
InChI=1S/C31H55N11O15/c1-12(24(51)40-18(11-43)27(54)38-16(6-5-9-35-31(33)34)25(52)36-10-20(49)50)37-29(56)22(14(3)45)41-26(53)17(7-8-19(47)48)39-30(57)23(15(4)46)42-28(55)21(32)13(2)44/h12-18,21-23,43-46H,5-11,32H2,1-4H3,(H,36,52)(H,37,56)(H,38,54)(H,39,57)(H,40,51)(H,41,53)(H,42,55)(H,47,48)(H,49,50)(H4,33,34,35)/t12-...
ACLODEBNPABZPJ-RJDKUBAASA-N
C[C@@H](O)[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O
C31H55N11O15
CC(O)C(N)C(=O)NC(C(C)O)C(=O)NC(CCC(O)=O)C(=O)NC(C(C)O)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NCC(O)=O
null
(4S)-4-[(2S,3R)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-hydroxybutanamido]-4-{[(1S,2R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-[(carboxymethyl)carbamoyl]butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}ethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C17H15NS2/c1-2-19-17-10-9-16(20-17)12-18-15-8-7-13-5-3-4-6-14(13)11-15/h3-12H,2H2,1H3
ACLSDQDVJJGFJS-UHFFFAOYSA-N
CCSC1=CC=C(S1)C=NC1=CC2=C(C=CC=C2)C=C1
C17H15NS2
null
null
1-[5-(ethylsulfanyl)thiophen-2-yl]-N-(naphthalen-2-yl)methanimine
null
null
null
InChI=1S/C22H25F3N4O4S/c1-16-15-28(34(31,32)19-5-3-18(4-6-19)22(23,24)25)8-9-29(16)21(30)17-2-7-20(26-14-17)27-10-12-33-13-11-27/h2-7,14,16H,8-13,15H2,1H3/t16-/m0/s1
ACLVWFSQDBUTCN-INIZCTEOSA-N
C[C@H]1CN(CCN1C(=O)C1=CN=C(C=C1)N1CCOCC1)[S](=O)(=O)C1=CC=C(C=C1)C(F)(F)F
C22H25F3N4O4S
CC1CN(CCN1C(=O)C1=CN=C(C=C1)N1CCOCC1)S(=O)(=O)C1=CC=C(C=C1)C(F)(F)F
[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(6-morpholin-4-ylpyridin-3-yl)methanone
4-{5-[(2S)-2-methyl-4-[4-(trifluoromethyl)benzenesulfonyl]piperazine-1-carbonyl]pyridin-2-yl}morpholine
{"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0004233","CHEMONTID:0001322","CHEMONTID:0003901","CHEMONTID:0000283","CHEMONTID:0000189","CHEMONTID:0003886","CHEMONTID:0000392","CHEMONTID:0001585","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0001157","CHEMONTID:0000347","CHEMONTID:0001167","CHEMONTID:000413...
{"ep":1,"us":4,"wo":1}
null
InChI=1S/C31H41N5O4/c1-5-40-30(38)28(19-22(2)3)33-29(37)20-24-15-17-34(18-16-24)26-11-13-27(14-12-26)35-21-32-36(31(35)39)23(4)25-9-7-6-8-10-25/h6-14,21-24,28H,5,15-20H2,1-4H3,(H,33,37)/t23?,28-/m0/s1
ACLWPZJQDPIVQS-WOKNPCPGSA-N
CCOC(=O)[C@H](CC(C)C)NC(=O)CC1CCN(CC1)C1=CC=C(C=C1)N1C=NN(C(C)C2=CC=CC=C2)C1=O
C31H41N5O4
CCOC(=O)C(CC(C)C)NC(=O)CC1CCN(CC1)C1=CC=C(C=C1)N1C=NN(C(C)C2=CC=CC=C2)C1=O
ethyl (2S)-4-methyl-2-[[2-[1-[4-[5-oxo-1-(1-phenylethyl)-1,2,4-triazol-4-yl]phenyl]piperidin-4-yl]acetyl]amino]pentanoate
ethyl (2S)-4-methyl-2-[2-(1-{4-[5-oxo-1-(1-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-4-yl]phenyl}piperidin-4-yl)acetamido]pentanoate
null
{"us":4}
null
InChI=1S/C38H32N4O5S/c39-36(41-43)29-19-15-27(16-20-29)12-11-26-13-17-28(18-14-26)35-34(48(45,46)33-23-21-30(22-24-33)37(40)42-44)25-38(47-35,31-7-3-1-4-8-31)32-9-5-2-6-10-32/h1-24,43-44H,25H2,(H2,39,41)(H2,40,42)
ACMASRJLPQSCON-UHFFFAOYSA-N
ONC(=N)C1=CC=C(C=CC2=CC=C(C=C2)C2=C(CC(O2)(C2=CC=CC=C2)C2=CC=CC=C2)[S](=O)(=O)C2=CC=C(C=C2)C(=N)NO)C=C1
C38H32N4O5S
ONC(=N)C1=CC=C(C=CC2=CC=C(C=C2)C2=C(CC(O2)(C2=CC=CC=C2)C2=CC=CC=C2)S(=O)(=O)C2=CC=C(C=C2)C(=N)NO)C=C1
null
N-hydroxy-4-[2-(4-{3-[4-(N-hydroxycarbamimidoyl)benzenesulfonyl]-5,5-diphenyl-4,5-dihydrofuran-2-yl}phenyl)ethenyl]benzene-1-carboximidamide
null
null
null
InChI=1S/C25H17BrF6N2O7/c1-37-10-9-34-22(35)19(20(21(26)33-34)39-23(36)38-2)18-12-5-3-7-16(40-24(27,28)29)14(12)11-15-13(18)6-4-8-17(15)41-25(30,31)32/h3-8,11H,9-10H2,1-2H3
ACMBJFYCFGOBML-UHFFFAOYSA-N
COCCN1N=C(Br)C(OC(=O)OC)=C(C1=O)C1=C2C=CC=C(OC(F)(F)F)C2=CC2=C1C=CC=C2OC(F)(F)F
C25H17BrF6N2O7
null
null
5-[4,5-bis(trifluoromethoxy)anthracen-9-yl]-3-bromo-1-(2-methoxyethyl)-6-oxo-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C16H14BrN3O5/c17-10-7-11(15-14(8-10)25-5-1-4-18-15)19-16(22)9-2-3-13(21)12(6-9)20(23)24/h2-3,6-8,18,21H,1,4-5H2,(H,19,22)
ACMDGPGQPJPLBI-UHFFFAOYSA-N
C1CNC2=C(C=C(C=C2OC1)Br)NC(=O)C3=CC(=C(C=C3)O)[N+](=O)[O-]
C16H14BrN3O5
C1CNC2=C(C=C(C=C2OC1)Br)NC(=O)C3=CC(=C(C=C3)O)[N+](=O)[O-]
N-(8-bromo-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-yl)-4-hydroxy-3-nitrobenzamide
N-(8-bromo-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-yl)-4-hydroxy-3-nitrobenzamide
null
null
null
InChI=1S/C14H21ClN2O.2C4H4O4/c1-2-18-14-4-3-11(7-13(14)15)9-17-6-5-12(8-16)10-17;2*5-3(6)1-2-4(7)8/h3-4,7,12H,2,5-6,8-10,16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+/t12-;;/m0../s1
ACMFLJCEQXZXGR-KWIRICRESA-N
null
C22H29ClN2O9
null
(E)-but-2-enedioic acid;[(3S)-1-[(3-chloro-4-ethoxyphenyl)methyl]pyrrolidin-3-yl]methanamine
bis((2E)-but-2-enedioic acid); 1-[(3S)-1-[(3-chloro-4-ethoxyphenyl)methyl]pyrrolidin-3-yl]methanamine
null
null
null
InChI=1S/C15H9F4N5O2/c16-13-24-23-12(26-13)11-10(4-3-9(22-11)7-1-2-7)25-14-20-5-8(6-21-14)15(17,18)19/h3-7H,1-2H2
ACMHWHWRQYAPEH-UHFFFAOYSA-N
FC1=NN=C(O1)C1=C(OC2=NC=C(C=N2)C(F)(F)F)C=CC(=N1)C1CC1
C15H9F4N5O2
null
null
2-{[6-cyclopropyl-2-(5-fluoro-1,3,4-oxadiazol-2-yl)pyridin-3-yl]oxy}-5-(trifluoromethyl)pyrimidine
null
null
null
InChI=1S/C9H18O2S/c1-3-5-6-7-8-11-9(10)12-4-2/h3-8H2,1-2H3
ACMLEJGCZRETEK-UHFFFAOYSA-N
CCCCCCOC(=O)SCC
C9H18O2S
CCCCCCOC(=O)SCC
hexyl ethylsulfanylformate
(ethylsulfanyl)(hexyloxy)methanone
{"alternativeParents":["CHEMONTID:0001672","CHEMONTID:0003260","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002131","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0002131","substituents":["Monothioa...
null
null