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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/C22H16F3N3O/c1-13-6-5-9-17-19(13)20(15-7-3-4-8-16(15)22(23,24)25)28-21(27-17)18-11-10-14(29-2)12-26-18/h3-12H,1-2H3
AGZIOJHQYFAMST-UHFFFAOYSA-N
COC1=CC=C(N=C1)C1=NC2=C(C(C)=CC=C2)C(=N1)C1=C(C=CC=C1)C(F)(F)F
C22H16F3N3O
null
null
2-(5-methoxypyridin-2-yl)-5-methyl-4-[2-(trifluoromethyl)phenyl]quinazoline
null
null
null
InChI=1S/C46H70O12/c1-8-51-26-53-42-31(6)54-38(23-37(42)50-7)56-40-27(2)13-12-16-33-25-52-43-39(47)30(5)21-36(46(33,43)49)44(48)55-35-22-34(18-17-28(40)3)57-45(24-35)20-19-29(4)41(58-45)32-14-10-9-11-15-32/h12-13,16-17,21,27,29,31-32,34-43,47,49H,8-11,14-15,18-20,22-26H2,1-7H3/b13-12+,28-17+,33-16+/t27-,29-,31-,34+,35-...
AGZJCOFHTQBOFD-AKHNWDQGSA-N
[H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@@]4([H])C[C@H](OC)[C@@H](OCOCC)[C@H](C)O4)\C(C)=C\C[C@]4([H])C[C@@]([H])(C[C@]5(CC[C@H](C)[C@H](O5)C5CCCCC5)O4)OC(=O)[C@]([H])(C=C(C)[C@H]1O)[C@@]23O
C46H70O12
null
null
(1'R,2R,4'S,5S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-cyclohexyl-12'-{[(2R,4S,5S,6S)-5-(ethoxymethoxy)-4-methoxy-6-methyloxan-2-yl]oxy}-21',24'-dihydroxy-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one
null
null
null
InChI=1S/C22H23N11O2/c1-23-12-19(35)32(2)16-6-4-14(25-11-16)9-18(34)22-26-20(21-27-30-31-28-21)29-33(22)15-5-3-13-7-8-24-17(13)10-15/h3-6,10-11,23-24H,7-9,12H2,1-2H3,(H,27,28,30,31)
AGZKYRPZOSQRLK-UHFFFAOYSA-N
CNCC(=O)N(C)C1=CC=C(CC(=O)C2=NC(=NN2C2=CC=C3CCNC3=C2)C2=NN=NN2)N=C1
C22H23N11O2
null
null
N-(6-{2-[1-(2,3-dihydro-1H-indol-6-yl)-3-(1H-1,2,3,4-tetrazol-5-yl)-1H-1,2,4-triazol-5-yl]-2-oxoethyl}pyridin-3-yl)-N-methyl-2-(methylamino)acetamide
null
null
null
InChI=1S/C20H20ClF3N2O2S/c1-10-6-7-12(14-9-15(20(22,23)24)25-26(14)5)8-13(10)16-17(27)11(2)29(28)19(3,4)18(16)21/h6-9,11H,1-5H3
AGZLSFZSAFNPBD-UHFFFAOYSA-N
CC1C(=O)C(=C(Cl)C(C)(C)[S]1=O)C1=CC(=CC=C1C)C1=CC(=NN1C)C(F)(F)F
C20H20ClF3N2O2S
null
null
5-chloro-2,6,6-trimethyl-4-{2-methyl-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl}-3,6-dihydro-2H-1λ⁴-thiopyran-1,3-dione
null
null
null
InChI=1S/C22H23N3O4/c1-3-9-23-21(27)13-29-17-6-4-5-15(11-17)18-12-19(25-22(28)24-18)16-7-8-20(26)14(2)10-16/h4-8,10-12,26H,3,9,13H2,1-2H3,(H,23,27)(H,24,25,28)
AGZLYRSOAZHVMR-UHFFFAOYSA-N
CCCNC(=O)COC1=CC=CC(=C1)C2=NC(=O)NC(=C2)C3=CC(=C(C=C3)O)C
C22H23N3O4
CCCNC(=O)COC1=CC=CC(=C1)C2=NC(=O)NC(=C2)C3=CC(=C(C=C3)O)C
2-[3-[6-(4-hydroxy-3-methylphenyl)-2-oxo-1H-pyrimidin-4-yl]phenoxy]-N-propylacetamide
2-{3-[6-(4-hydroxy-3-methylphenyl)-2-oxo-2,3-dihydropyrimidin-4-yl]phenoxy}-N-propylacetamide
null
{"jp":1,"wo":1,"cn":1,"ep":1,"ca":1,"us":2}
null
InChI=1S/C12H6N4/c1(3-11-5-13-9-14-6-11)2-4-12-7-15-10-16-8-12/h5-10H
AGZMRFZTABVMLJ-UHFFFAOYSA-N
C1=C(C=NC=N1)C#CC#CC2=CN=CN=C2
C12H6N4
C1=C(C=NC=N1)C#CC#CC2=CN=CN=C2
5-(4-pyrimidin-5-ylbuta-1,3-diynyl)pyrimidine
5-[4-(pyrimidin-5-yl)buta-1,3-diyn-1-yl]pyrimidine
null
null
null
InChI=1S/C39H70N10O13/c1-19(2)15-26(47-35(57)27(16-20(3)4)48-38(60)31(41)21(5)6)36(58)49-28(18-50)37(59)46-24(11-9-10-14-40)33(55)42-17-29(51)43-22(7)32(54)45-25(12-13-30(52)53)34(56)44-23(8)39(61)62/h19-28,31,50H,9-18,40-41H2,1-8H3,(H,42,55)(H,43,51)(H,44,56)(H,45,54)(H,46,59)(H,47,57)(H,48,60)(H,49,58)(H,52,53)(H,61,...
AGZMSNIDFOEPEA-OHVRIHCTSA-N
CC(C)C[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(O)=O
C39H70N10O13
null
null
(4S)-4-[(2S)-2-{2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-methylpentanamido]-4-methylpentanamido]-3-hydroxypropanamido]hexanamido]acetamido}propanamido]-4-{[(1S)-1-carboxyethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C128H203N35O41S/c1-62(2)44-78(144-96(173)53-136-93(170)50-135-94(171)51-138-110(187)85(58-165)156-113(190)76(36-40-100(178)179)149-124(201)103(67(11)12)161-117(194)81(47-65(7)8)152-112(189)75(34-37-91(130)168)148-123(200)102(66(9)10)159-107(184)73(129)33-39-99(176)177)116(193)160-104(68(13)14)125(202)150-77(35...
AGZNUTGRNCTIEJ-WIKFRMBLSA-N
CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)...
C128H203N35O41S
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]-3-methylbutanamido]-4-carbamoylbutanamido]-4-methylpentanamido]-3-methylbutanamido]-4-{[(1S)-1-{[({[({[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-({[({[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(2S...
null
null
null
InChI=1S/C13H17NO2S/c1-12(2)10(15)14(11(16)13(12,3)4)8-9-6-5-7-17-9/h5-7H,8H2,1-4H3
AGZNYXYYEZZGDO-UHFFFAOYSA-N
CC1(C)C(=O)N(CC2=CC=CS2)C(=O)C1(C)C
C13H17NO2S
CC1(C(=O)N(C(=O)C1(C)C)CC2=CC=CS2)C
3,3,4,4-tetramethyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
3,3,4,4-tetramethyl-1-[(thiophen-2-yl)methyl]pyrrolidine-2,5-dione
{"alternativeparents":["CHEMONTID:0003031","CHEMONTID:0003449","CHEMONTID:0000097","CHEMONTID:0004144","CHEMONTID:0003033","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0000265","directparent":"CHEMONTID:0001658","intermediate...
null
null
InChI=1S/C27H38O/c1-18-4-6-19(7-5-18)14-20-15-25-23-9-8-21-16-22(28)10-13-27(21,3)24(23)11-12-26(25,2)17-20/h4-7,14,21-25,28H,8-13,15-17H2,1-3H3/t21-,22-,23+,24-,25-,26+,27-/m0/s1
AGZSHWQUFYWSML-DLDUAQBFSA-N
[H][C@@]12CC(C[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C)=CC1=CC=C(C)C=C1
C27H38O
[H]C12CC(CC1(C)CCC1([H])C2([H])CCC2([H])CC(O)CCC12C)=CC1=CC=C(C)C=C1
null
(3aS,3bS,5aS,7S,9aS,9bS,11aR)-9a,11a-dimethyl-2-[(4-methylphenyl)methylidene]-hexadecahydro-1H-cyclopenta[a]phenanthren-7-ol
null
null
null
InChI=1S/C19H15N5O3S/c1-27-12-8-6-11(7-9-12)15(25)16-19(23-24-10-20-22-18(24)28-16)13-4-2-3-5-14(13)21-17(19)26/h2-10,16,23H,1H3,(H,21,26)
AGZVBYOTRVUDOW-UHFFFAOYSA-N
COC1=CC=C(C=C1)C(=O)C1SC2=NN=CN2NC11C(=O)NC2=CC=CC=C12
C19H15N5O3S
COC1=CC=C(C=C1)C(=O)C1SC2=NN=CN2NC11C(=O)NC2=CC=CC=C12
null
7-(4-methoxybenzoyl)-1',2',5,7-tetrahydrospiro[[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-6,3'-indol]-2'-one
null
null
null
InChI=1S/C22H13F9N6O/c1-36-9-14(18(34-36)22(29,30)31)19(38)32-16-5-3-2-4-13(16)12-7-6-11(8-15(12)20(23,24)25)37-10-17(33-35-37)21(26,27)28/h2-10H,1H3,(H,32,38)
AGZWQMVLQRFQTB-UHFFFAOYSA-N
CN1C=C(C(=O)NC2=C(C=CC=C2)C2=C(C=C(C=C2)N2C=C(N=N2)C(F)(F)F)C(F)(F)F)C(=N1)C(F)(F)F
C22H13F9N6O
null
null
1-methyl-3-(trifluoromethyl)-N-[2'-(trifluoromethyl)-4'-[4-(trifluoromethyl)-1H-1,2,3-triazol-1-yl]-[1,1'-biphenyl]-2-yl]-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C23H19NO2/c1-17-12-14-19(15-13-17)22-21(16-18-8-4-2-5-9-18)26-23(25)24(22)20-10-6-3-7-11-20/h2-16,22H,1H3/b21-16-/t22-/m1/s1
AGZWVJSWBVVLKO-CSMMYAOASA-N
CC1=CC=C(C=C1)[C@H]1N(C(=O)O\C1=C/C1=CC=CC=C1)C1=CC=CC=C1
C23H19NO2
null
null
(4R,5Z)-4-(4-methylphenyl)-3-phenyl-5-(phenylmethylidene)-1,3-oxazolidin-2-one
null
null
null
InChI=1S/C11H15N/c1-8-3-4-9-5-6-11(12-2)10(9)7-8/h3-4,7,11-12H,5-6H2,1-2H3
AGZXGACAPPOYJD-UHFFFAOYSA-N
CC1=CC2=C(CCC2NC)C=C1
C11H15N
CC1=CC2=C(CCC2NC)C=C1
N,6-dimethyl-2,3-dihydro-1H-inden-1-amine
N,6-dimethyl-2,3-dihydro-1H-inden-1-amine
{"alternativeParents":["CHEMONTID:0003899","CHEMONTID:0002228","CHEMONTID:0004557","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000027","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic compounds","substituents":["Indane","Aralkylamine","Secondary amine","Secondary al...
{"gb":1,"se":2}
null
InChI=1S/C16H15ClN4O5S2/c1-24-4-3-18-10-5-11(26-15(23)12(10)25-2)13(22)19-16-21-20-14(28-16)8-6-27-7-9(8)17/h5-7,18H,3-4H2,1-2H3,(H,19,21,22)
AHARSCWOUSSYKH-UHFFFAOYSA-N
COCCNC1=C(C(=O)OC(=C1)C(=O)NC2=NN=C(S2)C3=CSC=C3Cl)OC
C16H15ClN4O5S2
COCCNC1=C(C(=O)OC(=C1)C(=O)NC2=NN=C(S2)C3=CSC=C3Cl)OC
N-[5-(4-chlorothiophen-3-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide
N-[5-(4-chlorothiophen-3-yl)-1,3,4-thiadiazol-2-yl]-3-methoxy-4-[(2-methoxyethyl)amino]-2-oxo-2H-pyran-6-carboxamide
null
null
null
InChI=1S/C35H37N5O7/c1-19-11-21(15-37(2)33(19)43)20-12-29(46-3)26(30(13-20)47-4)18-38-10-9-27-22(16-38)17-39(27)23-5-6-24-25(14-23)35(45)40(34(24)44)28-7-8-31(41)36-32(28)42/h5-6,11-15,22,27-28H,7-10,16-18H2,1-4H3,(H,36,41,42)
AHAVKYDIHIXCKC-UHFFFAOYSA-N
COC1=CC(=CC(OC)=C1CN1CCC2C(CN2C2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)C1)C1=CN(C)C(=O)C(C)=C1
C35H37N5O7
COC1=CC(=CC(OC)=C1CN1CCC2C(CN2C2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)C1)C1=CN(C)C(=O)C(C)=C1
5-[3-[[4-(1,5-dimethyl-6-oxopyridin-3-yl)-2,6-dimethoxyphenyl]methyl]-3,7-diazabicyclo[4.2.0]octan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
5-(3-{[4-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-2,6-dimethoxyphenyl]methyl}-3,7-diazabicyclo[4.2.0]octan-7-yl)-2-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1H-isoindole-1,3-dione
null
null
null
InChI=1S/C21H25N5O3/c1-13-8-7-9-17(19(13)26-20(28-6)23-25(5)21(26)27)12-29-24-16(4)18-10-14(2)22-15(3)11-18/h7-11H,12H2,1-6H3
AHBBABKAJNFWSK-UHFFFAOYSA-N
COC1=NN(C)C(=O)N1C1=C(CON=C(C)C2=CC(C)=NC(C)=C2)C=CC=C1C
C21H25N5O3
null
null
4-{2-[({[1-(2,6-dimethylpyridin-4-yl)ethylidene]amino}oxy)methyl]-6-methylphenyl}-3-methoxy-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C30H39N5OSi/c1-30(2,3)37(25-12-8-6-9-13-25,26-14-10-7-11-15-26)36-20-24-17-16-23(18-24)19-35-22-33-27-28(34(4)5)31-21-32-29(27)35/h6-15,21-24H,16-20H2,1-5H3/t23-,24+/m1/s1
AHBBFJYHLVGZTP-RPWUZVMVSA-N
CN(C)C1=C2N=CN(C[C@@H]3CC[C@H](CO[Si](C4=CC=CC=C4)(C4=CC=CC=C4)C(C)(C)C)C3)C2=NC=N1
C30H39N5OSi
CN(C)C1=C2N=CN(CC3CCC(CO[Si](C4=CC=CC=C4)(C4=CC=CC=C4)C(C)(C)C)C3)C2=NC=N1
null
9-{[(1R,3S)-3-{[(tert-butyldiphenylsilyl)oxy]methyl}cyclopentyl]methyl}-N,N-dimethyl-9H-purin-6-amine
null
null
null
InChI=1S/C33H39N3O6/c1-5-11-30(37)36(29(32(38)40-4)20-24-12-7-6-8-13-24)21-25-16-18-26(19-17-25)27-14-9-10-15-28(27)31(34)35-42-33(39)41-22-23(2)3/h6-10,12-19,23,29H,5,11,20-22H2,1-4H3,(H2,34,35)/t29-/m0/s1
AHBJDHXCMNYJGT-LJAQVGFWSA-N
CCCC(=O)N(CC1=CC=C(C=C1)C1=C(C=CC=C1)C(=N)NOC(=O)OCC(C)C)[C@@H](CC1=CC=CC=C1)C(=O)OC
C33H39N3O6
null
null
methyl (2S)-2-(N-{[2'-(N-{[(2-methylpropoxy)carbonyl]oxy}carbamimidoyl)-[1,1'-biphenyl]-4-yl]methyl}butanamido)-3-phenylpropanoate
null
null
null
InChI=1S/C24H19BrCl3N5O2/c1-24(2,3)31-22(34)15-10-12-9-13(25)6-7-14(12)19(28)20(15)30-23(35)17-11-18(27)32-33(17)21-16(26)5-4-8-29-21/h4-11H,1-3H3,(H,30,35)(H,31,34)
AHBJYTUPVGRRAH-UHFFFAOYSA-N
CC(C)(C)NC(=O)C1=CC2=C(C=CC(Br)=C2)C(Cl)=C1NC(=O)C1=CC(Cl)=NN1C1=C(Cl)C=CC=N1
C24H19BrCl3N5O2
null
null
N-[6-bromo-3-(tert-butylcarbamoyl)-1-chloronaphthalen-2-yl]-3-chloro-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C83H128N24O24S/c1-7-43(4)66(106-73(121)51(19-14-31-92-83(88)89)94-70(118)52(24-26-62(85)111)96-72(120)54(28-32-132-6)98-68(116)49-18-13-30-91-49)81(129)104-58(36-47-39-90-41-93-47)76(124)95-50(17-11-12-29-84)69(117)100-57(35-46-20-22-48(110)23-21-46)75(123)103-60(38-65(114)115)78(126)97-53(25-27-63(86)112)71(1...
AHBNDWSHGUOMBQ-MNZMXOLASA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(...
C83H128N24O24S
null
null
(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S,3S)-2-[(2S)-5-carbamimidamido-2-[(2S)-4-carbamoyl-2-[(2S)-4-(methylsulfanyl)-2-{[(2S)-pyrrolidin-2-yl]formamido}butanamido]butanamido]pentanamido]-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanamido]hexanamido]-3-(4-hydroxyp...
null
null
null
InChI=1S/C16H26O/c1-4-7-12-17-16-10-8-15(9-11-16)13-14(5-2)6-3/h8-11,14H,4-7,12-13H2,1-3H3
AHBNXRCTAKXTLL-UHFFFAOYSA-N
CCCCOC1=CC=C(CC(CC)CC)C=C1
C16H26O
null
null
1-butoxy-4-(2-ethylbutyl)benzene
null
null
null
InChI=1S/C15H11Cl2F3N2/c1-2-3-4-5-9-12(15(17)22-21-14(9)16)13-10(19)6-8(18)7-11(13)20/h3-4,6-7H,2,5H2,1H3
AHBOFRNGNGOESD-UHFFFAOYSA-N
CCC=CCC1=C(Cl)N=NC(Cl)=C1C1=C(F)C=C(F)C=C1F
C15H11Cl2F3N2
null
null
3,6-dichloro-4-(pent-2-en-1-yl)-5-(2,4,6-trifluorophenyl)pyridazine
null
null
null
InChI=1S/C13H16F4N2O2S2/c1-3-9(10-5-4-7-18-19-10)13(17,11(22)21-2)23(20)8-6-12(14,15)16/h4-5,7,9H,3,6,8H2,1-2H3
AHBOWTSHJSLYHT-UHFFFAOYSA-N
CCC(C1=CC=CN=N1)C(F)(C(=S)OC)[S](=O)CCC(F)(F)F
C13H16F4N2O2S2
null
null
methyl 2-fluoro-3-(pyridazin-3-yl)-2-(3,3,3-trifluoropropanesulfinyl)pentanethioate
null
null
null
InChI=1S/C15H23ClN2O2/c1-14(2,3)20-13(19)18-15(4,5)10-17-12-8-6-7-11(16)9-12/h6-9,17H,10H2,1-5H3,(H,18,19)
AHBSHWNPUGTQSF-UHFFFAOYSA-N
CC(C)(C)OC(=O)NC(C)(C)CNC1=CC(Cl)=CC=C1
C15H23ClN2O2
null
null
tert-butyl N-{1-[(3-chlorophenyl)amino]-2-methylpropan-2-yl}carbamate
null
null
null
InChI=1S/C19H29NO2/c1-6-10-11-12-13-18-16(8-3)19(22-14-21-5)15(7-2)17(9-4)20-18/h1H,7-14H2,2-5H3
AHBXXEJGHJPASS-UHFFFAOYSA-N
CCC1=NC(CCCCC#C)=C(CC)C(OCOC)=C1CC
C19H29NO2
null
null
2,3,5-triethyl-6-(hex-5-yn-1-yl)-4-(methoxymethoxy)pyridine
null
null
null
InChI=1S/C19H16Br2FN3O2/c1-2-12-4-3-5-14(19(26)23-21)15(12)11-27-18-8-9-25(24-18)17-7-6-13(20)10-16(17)22/h3-10H,2,11H2,1H3,(H,23,26)
AHCBKEFZKAUZDS-UHFFFAOYSA-N
CCC1=CC=CC(C(=O)NBr)=C1COC1=NN(C=C1)C1=C(F)C=C(Br)C=C1
C19H16Br2FN3O2
null
null
N-bromo-2-({[1-(4-bromo-2-fluorophenyl)-1H-pyrazol-3-yl]oxy}methyl)-3-ethylbenzamide
null
null
null
InChI=1S/C20H27O4P/c1-3-18(2)12-10-11-17-22-25(21,23-19-13-6-4-7-14-19)24-20-15-8-5-9-16-20/h4-9,13-16,18H,3,10-12,17H2,1-2H3
AHCBKTGSSUQMQY-UHFFFAOYSA-N
CCC(C)CCCCOP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2
C20H27O4P
CCC(C)CCCCOP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2
5-methylheptyl diphenyl phosphate
5-methylheptyl diphenyl phosphate
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0003458","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004619","intermediateNodes":["CHEMONTID:0004616"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0000408","...
{"us":1}
null
InChI=1S/C16H17F2N3O2S/c1-10-8-21(19-14(10)11-6-4-5-7-12(11)17)16(2,3)15-20-23-9-13(18)24(15)22/h4-8,13H,9H2,1-3H3
AHCBUKIZXKEKAM-UHFFFAOYSA-N
CC1=CN(N=C1C1=C(F)C=CC=C1)C(C)(C)C1=NOCC(F)[S]1=O
C16H17F2N3O2S
null
null
5-fluoro-3-{2-[3-(2-fluorophenyl)-4-methyl-1H-pyrazol-1-yl]propan-2-yl}-5,6-dihydro-1,4λ⁴,2-oxathiazin-4-one
null
null
null
InChI=1S/C10H9Cl2NOS.ClH/c11-5-9(14)6-15-10(13)7-1-3-8(12)4-2-7;/h1-4,13H,5-6H2;1H
AHCDWLCRVMUDAY-UHFFFAOYSA-N
Cl.ClCC(=O)CSC(=N)C1=CC=C(Cl)C=C1
C10H10Cl3NOS
C1=CC(=CC=C1C(=N)SCC(=O)CCl)Cl.Cl
(3-chloro-2-oxopropyl) 4-chlorobenzenecarboximidothioate;hydrochloride
1-chloro-3-(4-chlorobenzenecarboximidoylsulfanyl)propan-2-one hydrochloride
{"alternativeparents":["CHEMONTID:0001030","CHEMONTID:0004809","CHEMONTID:0001094","CHEMONTID:0003260","CHEMONTID:0002462","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0003921","CHEMONTID:0004150","CHEMONTID:0001026"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0001099","intermediate...
{"us":1}
null
InChI=1S/C19H24N2.2CO.Cl.Rh/c1-14(2)21-13-20(12-19(3,4)5)16-10-6-8-15-9-7-11-17(21)18(15)16;2*1-2;;/h6-11,14H,12H2,1-5H3;;;;/q-2;;;-1;+3
AHCGQJRZSJGOAB-UHFFFAOYSA-N
CC(C)N1C2=CC=CC3=C2C(=CC=C3)N(CC(C)(C)C)[C--]1=[Rh+3]([Cl-])(C#[O])C#[O] |c:6,8,11,13,t:4,(6.93,8,;5.39,8,;4.62,9.34,;4.62,6.67,;3.08,6.67,;2.31,8,;.77,8,;,6.67,;.77,5.33,;2.31,5.33,;3.08,4,;2.31,2.67,;.77,2.67,;,4,;4.62,4,;5.39,2.67,;4.62,1.33,;3.29,2.1,;3.85,,;5.95,.56,;5.39,5.33,;6.93,5.33,;6.93,6.87,;8.47,5.33,;10....
C21H24ClN2O2Rh
null
null
{[1-(2,2-dimethylpropyl)-3-(propan-2-yl)-2,3-dihydro-1H-perimidine-2,2-diuid-2-ylidene]bis(hydroxymethyl)rhodiotris(ylium)}-λ³-chloranidyl
null
null
null
InChI=1S/C129H200N34O39S/c1-17-63(10)101(160-106(179)67(14)142-121(194)91(56-164)156-116(189)86(48-71-54-139-77-30-23-21-28-74(71)77)151-111(184)80(37-38-95(132)170)146-124(197)102(64(11)18-2)162-120(193)90(52-100(176)177)155-127(200)104(68(15)168)163-123(196)93(58-166)158-117(190)87(49-96(133)171)148-107(180)75(131)39...
AHCWLKAWAIJRGO-GDENKCMPSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCSC)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)NCC(=O)N[C@@H](CC1=CC=C(O)...
C129H200N34O39S
null
null
(3S)-3-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}pentyl]carbamoyl}-3-methylbutyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-3-methylbutyl...
null
null
null
InChI=1S/C19H21N3O7S/c1-29-19-20-8-13(17(25)14-15(23)9-3-4-10(5-9)16(14)24)18(26)22(19)12-6-11(7-12)21-30(2,27)28/h8-10,12,23H,3-7H2,1-2H3
AHCYEXCVRMRXSG-UHFFFAOYSA-N
COC1=NC=C(C(=O)C2=C(O)C3CCC(C3)C2=O)C(=O)N1C1CC(C1)=N[S](C)(=O)=O
C19H21N3O7S
null
null
N-[3-(5-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-ene-3-carbonyl}-2-methoxy-6-oxo-1,6-dihydropyrimidin-1-yl)cyclobutylidene]methanesulfonamide
null
null
null
InChI=1S/C42H74N12O14/c1-9-21(6)33(42(67)68)54-41(66)29(18-32(57)58)53-38(63)25(14-19(2)3)49-35(60)23(8)48-37(62)27(16-30(45)55)52-39(64)26(15-20(4)5)51-40(65)28(17-31(46)56)50-34(59)22(7)47-36(61)24(44)12-10-11-13-43/h19-29,33H,9-18,43-44H2,1-8H3,(H2,45,55)(H2,46,56)(H,47,61)(H,48,62)(H,49,60)(H,50,59)(H,51,65)(H,52,6...
AHCYZXZXIAFGCJ-BIXRTUQBSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCN)C(O)=O
C42H74N12O14
null
null
(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-3-carbamoyl-2-[(2S)-2-[(2S)-3-carbamoyl-2-[(2S)-2-[(2S)-2,6-diaminohexanamido]propanamido]propanamido]-4-methylpentanamido]propanamido]propanamido]-4-methylpentanamido]-3-carboxypropanamido]-3-methylpentanoic acid
null
null
null
InChI=1S/C25H33F10NOS3/c1-6-9-19(17-10-12-18(13-11-17)39-25(33,34)35)22(16(4)5,20(38)36(7-2)8-3)40(37)15-14-21(26,27)23(28,29)24(30,31)32/h10-13,16,19H,6-9,14-15H2,1-5H3
AHDBSNUQOAQREW-UHFFFAOYSA-N
CCCC(C1=CC=C(SC(F)(F)F)C=C1)C(C(C)C)(C(=S)N(CC)CC)[S](=O)CCC(F)(F)C(F)(F)C(F)(F)F
C25H33F10NOS3
null
null
N,N-diethyl-2-(3,3,4,4,5,5,5-heptafluoropentanesulfinyl)-2-(propan-2-yl)-3-{4-[(trifluoromethyl)sulfanyl]phenyl}hexanethioamide
null
null
null
InChI=1S/C16H12ClFO4.2C12H27N/c1-8-10(12-7-9(17)5-6-13(12)18)3-2-4-11(8)14(15(19)20)16(21)22;2*1-4-7-10-13(11-8-5-2)12-9-6-3/h2-7,14H,1H3,(H,19,20)(H,21,22);2*4-12H2,1-3H3
AHDDJZYMECOKLN-UHFFFAOYSA-N
CC1=C(C=CC=C1C(C(O)=O)C(O)=O)C1=C(F)C=CC(Cl)=C1.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
C40H66ClFN2O4
null
null
2-{5'-chloro-2'-fluoro-2-methyl-[1,1'-biphenyl]-3-yl}propanedioic acid; bis(tributylamine)
null
null
null
InChI=1S/C30H33N5O5S/c1-20(2)15-26(28(36)33-39)35(18-22-5-4-14-31-16-22)29(37)30(3,38)24-10-12-25(13-11-24)40-19-21-6-8-23(9-7-21)27-17-32-34-41-27/h4-14,16-17,20,26,38-39H,15,18-19H2,1-3H3,(H,33,36)/t26-,30?/m1/s1
AHDFDJNJRUQDQQ-FIQOPJFZSA-N
CC(C)C[C@@H](N(CC1=CN=CC=C1)C(=O)C(C)(O)C1=CC=C(OCC2=CC=C(C=C2)C2=CN=NS2)C=C1)C(=O)NO
C30H33N5O5S
CC(C)CC(N(CC1=CN=CC=C1)C(=O)C(C)(O)C1=CC=C(OCC2=CC=C(C=C2)C2=CN=NS2)C=C1)C(=O)NO
null
(2R)-N-hydroxy-2-{2-hydroxy-N-[(pyridin-3-yl)methyl]-2-(4-{[4-(1,2,3-thiadiazol-5-yl)phenyl]methoxy}phenyl)propanamido}-4-methylpentanamide
null
null
null
InChI=1S/C27H25ClN8O5/c1-34(24(39)15-30-8-11-37)18-3-2-17(21(28)13-18)12-22(38)27-31-26(16-6-9-35(40)10-7-16)32-36(27)19-4-5-20-23(14-19)41-33-25(20)29/h2-7,9-10,13-14,30,37H,8,11-12,15H2,1H3,(H2,29,33)
AHDFMMYGLXQXQU-UHFFFAOYSA-N
CN(C(=O)CNCCO)C1=CC(Cl)=C(CC(=O)C2=NC(=NN2C2=CC=C3C(N)=NOC3=C2)C2=CC=[N](=O)C=C2)C=C1
C27H25ClN8O5
null
null
N-(4-{2-[1-(3-amino-1,2-benzoxazol-6-yl)-3-(1-oxo-1λ⁵-pyridin-4-yl)-1H-1,2,4-triazol-5-yl]-2-oxoethyl}-3-chlorophenyl)-2-[(2-hydroxyethyl)amino]-N-methylacetamide
null
null
null
InChI=1S/C18H16N6O3S2/c1-11-5-4-6-15(24-18(26)23(3)21-22-24)14(11)10-28-17(29-12(2)25)20-16-13(9-19)7-8-27-16/h4-8H,10H2,1-3H3
AHDGJINJHQJERK-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC(SC(C)=O)=NC2=C(C=CO2)C#N)C(C)=CC=C1
C18H16N6O3S2
null
null
2-{[(acetylsulfanyl)({[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)methylidene]amino}furan-3-carbonitrile
null
null
null
InChI=1S/C20H16N4O5/c25-18-12-14(24(28)29)10-11-17(18)23-20(27)22-16-9-5-4-8-15(16)21-19(26)13-6-2-1-3-7-13/h1-12,25H,(H,21,26)(H2,22,23,27)
AHDMWGMHGQJGHF-UHFFFAOYSA-N
C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2NC(=O)NC3=C(C=C(C=C3)[N+](=O)[O-])O
C20H16N4O5
C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2NC(=O)NC3=C(C=C(C=C3)[N+](=O)[O-])O
N-[2-[(2-hydroxy-4-nitrophenyl)carbamoylamino]phenyl]benzamide
N-(2-{[(2-hydroxy-4-nitrophenyl)carbamoyl]amino}phenyl)benzamide
{"alternativeParents":["CHEMONTID:0000141","CHEMONTID:0001935","CHEMONTID:0000178","CHEMONTID:0000036","CHEMONTID:0000321","CHEMONTID:0004612","CHEMONTID:0004646","CHEMONTID:0004647","CHEMONTID:0000517","CHEMONTID:0001663","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:000394...
{"ca":1,"cn":1,"ep":2,"jp":1,"us":3,"wo":1}
null
InChI=1S/C23H28N6O3S/c1-25(2)10-12-27-18-8-9-19(29(30)31)21-20(18)22(28(23(27)33)13-11-26(3)4)16-14-15(32-5)6-7-17(16)24-21/h6-9,14H,10-13H2,1-5H3
AHDOHQQVRQYSEV-UHFFFAOYSA-N
COC1=CC=C2N=C3C(=CC=C4N(CCN(C)C)C(=S)N(CCN(C)C)C(C2=C1)=C34)[N](=O)=O
C23H28N6O3S
null
null
14,16-bis[2-(dimethylamino)ethyl]-4-methoxy-10-nitro-8,14,16-triazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,8,10,12-heptaene-15-thione
null
null
null
InChI=1S/C19H16ClN7O2/c1-12-9-13(16-6-4-8-22-23-16)10-21-18(12)29-11-14-15(20)5-3-7-17(14)27-19(28)26(2)24-25-27/h3-10H,11H2,1-2H3
AHDPMSLNBRHRNH-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C=N2)C2=CC=CN=N2)C(Cl)=CC=C1
C19H16ClN7O2
null
null
1-[3-chloro-2-({[3-methyl-5-(pyridazin-3-yl)pyridin-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C13H6Cl3F2N5O/c14-6-3-20-13(21-4-6)24-10-9(16)7(15)5-19-12(10)23-2-1-8(22-23)11(17)18/h1-5,11H
AHDQBTLGPCOZCR-UHFFFAOYSA-N
FC(F)C1=NN(C=C1)C1=C(OC2=NC=C(Cl)C=N2)C(Cl)=C(Cl)C=N1
C13H6Cl3F2N5O
null
null
5-chloro-2-({4,5-dichloro-2-[3-(difluoromethyl)-1H-pyrazol-1-yl]pyridin-3-yl}oxy)pyrimidine
null
null
null
InChI=1S/C21H23F3IN3O3S/c1-14(2)19(15-4-3-5-16(25)12-15)28(27-8-10-32(30,31)11-9-27)20(29)17-13-26-7-6-18(17)21(22,23)24/h3-7,12-14,19H,8-11H2,1-2H3
AHDSZOMGTZGNMX-UHFFFAOYSA-N
CC(C)C(N(N1CC[S](=O)(=O)CC1)C(=O)C1=CN=CC=C1C(F)(F)F)C1=CC(I)=CC=C1
C21H23F3IN3O3S
null
null
N-(1,1-dioxo-1λ⁶-thiomorpholin-4-yl)-N-[1-(3-iodophenyl)-2-methylpropyl]-4-(trifluoromethyl)pyridine-3-carboxamide
null
null
null
InChI=1S/C8H11N5O2/c9-6-5(13-14)7(12-8(10)11-6)15-3-4-1-2-4/h4H,1-3H2,(H4,9,10,11,12)
AHDXLCVIJHAKEO-UHFFFAOYSA-N
NC1=NC(N)=C(N=O)C(OCC2CC2)=N1
C8H11N5O2
C1CC1COC2=NC(=NC(=C2N=O)N)N
6-(cyclopropylmethoxy)-5-nitrosopyrimidine-2,4-diamine
6-(cyclopropylmethoxy)-5-nitrosopyrimidine-2,4-diamine
{"alternativeParents":["CHEMONTID:0000128","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0003633","CHEMONTID:0003034","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001262","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C24H29N5O3S/c1-4-33-20-14-12-18(13-15-20)25-23(32-19-9-5-6-10-19)31-16-21-17(2)8-7-11-22(21)29-24(30)28(3)26-27-29/h7-8,11-15,19H,4-6,9-10,16H2,1-3H3
AHDXXTXPSXBOIB-UHFFFAOYSA-N
CCSC1=CC=C(C=C1)N=C(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)OC1CCCC1
C24H29N5O3S
null
null
1-(2-{[(cyclopentyloxy)({[4-(ethylsulfanyl)phenyl]imino})methoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H18F4IN3O2S/c1-4-31-19-17(26-16-6-5-14(25)10-27(16)19)28(11(2)3)18(29)12-7-13(21)9-15(8-12)30-20(22,23)24/h5-11H,4H2,1-3H3
AHDZWKSGDPTOPG-UHFFFAOYSA-N
CCSC1=C(N=C2C=CC(I)=CN12)N(C(C)C)C(=O)C1=CC(OC(F)(F)F)=CC(F)=C1
C20H18F4IN3O2S
null
null
N-[3-(ethylsulfanyl)-6-iodoimidazo[1,2-a]pyridin-2-yl]-3-fluoro-N-(propan-2-yl)-5-(trifluoromethoxy)benzamide
null
null
null
InChI=1S/C40H41N2.2C21H21N2.Ir/c1-25(2)33-27(5)34(26(3)4)36-37-35(33)30-20-14-15-21-31(30)38-41-24-32(42(37)38)40(39(36,6)7,22-28-16-10-8-11-17-28)23-29-18-12-9-13-19-29;2*1-20(2)17-12-8-9-13-18(17)23-19(21(20,3)4)16(14-22-23)15-10-6-5-7-11-15;/h8-20,24-26H,22-23H2,1-7H3;2*5-12,14H,1-4H3;/q3*-1;+3
AHEAKMXMFDDFSM-UHFFFAOYSA-N
N12C3=C4C(C(C1=C(C1=CC=CC=C1)C=[N]2[Ir+3]125([C-]3=CC=C4)[C-]3=CC=CC4=C3N3C(=C(C6=CC=CC=C6)C=[N]13)C(C4(C)C)(C)C)(C)C)(C)C.C13=C[N]2=C2C4=C(C6=C(C(=C(C(=C6N12)C(C3(CC1=CC=CC=C1)CC1=CC=CC=C1)(C)C)C(C)C)C)C(C)C)C=CC=[C-]54
C82H83IrN6
null
null
null
null
null
null
InChI=1S/C33H38ClF2N7O3/c34-25-11-26-23(14-38-41-26)27-22(25)5-2-1-4-21(44)10-19-15-42(8-9-45-17-19)31-24-13-37-30(27)28(36)29(24)39-32(40-31)46-18-33-6-3-7-43(33)16-20(35)12-33/h11,13-14,19-21,44H,1-10,12,15-18H2,(H,38,41)/t19-,20-,21-,33+/m1/s1
AHEDDRNOOTWHJJ-CDUDJAHCSA-N
C1CCC2=C(C=C3C(=C2C4=NC=C5C(=C4F)N=C(N=C5N6CCOC[C@@H](C6)C[C@@H](C1)O)OC[C@@]78CCCN7C[C@@H](C8)F)C=NN3)Cl
C33H38ClF2N7O3
C1CCC2=C(C=C3C(=C2C4=NC=C5C(=C4F)N=C(N=C5N6CCOCC(C6)CC(C1)O)OCC78CCCN7CC(C8)F)C=NN3)Cl
(24R,26R)-18-chloro-32-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-28-oxa-1,3,5,9,14,15-hexazahexacyclo[24.4.1.16,10.02,7.011,19.012,16]dotriaconta-2,4,6(32),7,9,11,13,16,18-nonaen-24-ol
(24R,26R)-4-{[(2R,7aS)-2-fluoro-hexahydro-1H-pyrrolizin-7a-yl]methoxy}-18-chloro-32-fluoro-28-oxa-1,3,5,9,14,15-hexaazahexacyclo[24.4.1.1⁶,¹⁰.0²,⁷.0¹¹,¹⁹.0¹²,¹⁶]dotriaconta-2,4,6(32),7,9,11,13,16,18-nonaen-24-ol
null
null
null
InChI=1S/C27H22N8O4/c1-39-25-20-18(14-30-21(20)17(13-32-25)19-15-31-23-24(33-19)29-8-7-28-23)22(36)27(38)35-11-9-34(10-12-35)26(37)16-5-3-2-4-6-16/h2-8,13-15,30H,9-12H2,1H3
AHEDMIPHLBYMFT-UHFFFAOYSA-N
COC1=C2C(NC=C2C(=O)C(=O)N2CCN(CC2)C(=O)C2=CC=CC=C2)=C(C=N1)C1=NC2=C(N=CC=N2)N=C1
C27H22N8O4
COC1=C2C(NC=C2C(=O)C(=O)N2CCN(CC2)C(=O)C2=CC=CC=C2)=C(C=N1)C1=NC2=C(N=CC=N2)N=C1
null
1-(4-benzoylpiperazin-1-yl)-2-(7-{[1,4]diazino[2,3-b]pyrazin-2-yl}-4-methoxy-1H-pyrrolo[3,2-c]pyridin-3-yl)ethane-1,2-dione
null
null
null
InChI=1S/C79H118N19O35P/c1-6-37(4)62(75(125)89-48(78(128)129)22-26-60(110)111)96-67(117)47(21-25-59(108)109)87-70(120)51(30-39-11-15-41(102)16-12-39)92-73(123)54(35-100)95-71(121)52(32-56(81)103)93-64(114)44(9-7-27-84-79(82)83)85-69(119)50(31-40-13-17-42(18-14-40)133-134(130,131)132)91-72(122)53(33-61(112)113)94-68(118...
AHEDNZWUFQCYNH-QTWSNNNVSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=C(O[P](O)(O)=O)C=C1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@@H](CCC(O...
C79H118N19O35P
null
null
(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-{[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-methylpentanamido]-3-carboxypropanamido]-3-[4-(phosphonooxy)phenyl]propanamid...
null
null
null
InChI=1S/C14H22N6O3S/c1-5-8-12-9-11(4)16-20(12)24(22,23)13-15-10-19(17-13)14(21)18(6-2)7-3/h9-10H,5-8H2,1-4H3
AHEGTDUAMNFWNV-UHFFFAOYSA-N
CCCC1=CC(C)=NN1[S](=O)(=O)C1=NN(C=N1)C(=O)N(CC)CC
C14H22N6O3S
null
null
N,N-diethyl-3-[(3-methyl-5-propyl-1H-pyrazol-1-yl)sulfonyl]-1H-1,2,4-triazole-1-carboxamide
null
null
null
InChI=1S/C22H27N3S/c1-15(2)20(18-13-11-17(5)12-14-18)26-22-24-23-21(25(22)16(3)4)19-9-7-6-8-10-19/h6-16,20H,1-5H3
AHEGXFPCLKCQTH-UHFFFAOYSA-N
CC(C)C(SC1=NN=C(N1C(C)C)C1=CC=CC=C1)C1=CC=C(C)C=C1
C22H27N3S
null
null
3-{[2-methyl-1-(4-methylphenyl)propyl]sulfanyl}-5-phenyl-4-(propan-2-yl)-4H-1,2,4-triazole
null
null
null
InChI=1S/C54H69N11O18/c1-28(54(82)83)58-49(77)39(23-31-26-57-35-12-6-5-11-33(31)35)62-52(80)41(25-45(72)73)63-47(75)36(13-7-8-20-55)60-51(79)40(24-44(70)71)64-53(81)42(27-66)65-50(78)38(22-29-9-3-2-4-10-29)61-48(76)37(18-19-43(68)69)59-46(74)34(56)21-30-14-16-32(67)17-15-30/h2-6,9-12,14-17,26,28,34,36-42,57,66-67H,7-8,...
AHEHBMZTJUAXJP-LOCJSVKHSA-N
C[C@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(O)=O
C54H69N11O18
null
null
(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-2-carboxy-1-{[(1S)-1-{[(1S)-1-carboxyethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}ethyl]carbamoyl}pentyl]carbamoyl}-2-carboxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-phenylethyl]carbamoyl}-4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]butanoic acid
null
null
null
InChI=1S/C19H20N2O3S/c1-13(12-20(2)3)24-19-14-8-4-6-10-16(14)21-18(19)15-9-5-7-11-17(15)25(21,22)23/h4-11,13H,12H2,1-3H3
AHEMKFXLEGSXER-UHFFFAOYSA-N
CC(CN(C)C)OC1=C2N(C3=CC=CC=C13)[S](=O)(=O)C1=CC=CC=C21
C19H20N2O3S
null
null
8-{[1-(dimethylamino)propan-2-yl]oxy}-16λ⁶-thia-1-azatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-2,4,6,8,10,12,14-heptaene-16,16-dione
null
null
null
InChI=1S/C50H30N2O3/c53-48-34-27-26-32(30-46(34)55-49-35(48)28-29-43-47(49)33-16-4-9-21-40(33)51(43)31-14-2-1-3-15-31)52-41-22-10-5-17-36(41)50(37-18-6-11-23-42(37)52)38-19-7-12-24-44(38)54-45-25-13-8-20-39(45)50/h1-30H
AHESUVKREFCROS-UHFFFAOYSA-N
O=C1C2=CC=C(C=C2OC2=C1C=CC1=C2C2=CC=CC=C2N1C1=CC=CC=C1)N1C2=CC=CC=C2C2(C3=CC=CC=C3OC3=CC=CC=C23)C2=CC=CC=C12
C50H30N2O3
null
null
5-phenyl-11-{10H-spiro[acridine-9,9'-xanthen]-10-yl}-5H,8H-chromeno[3,2-c]carbazol-8-one
null
null
null
InChI=1S/C27H24N6O7/c28-12-18-4-1-5-19(13-29)24(18)39-16-20-11-22(40-32-20)27(8-9-27)26(37)33(15-17-3-2-10-30-14-17)21(25(36)31-38)6-7-23(34)35/h1-5,10-11,14,21,38H,6-9,15-16H2,(H,31,36)(H,34,35)/t21-/m1/s1
AHEXXJYWMMTIPQ-OAQYLSRUSA-N
ONC(=O)[C@@H](CCC(O)=O)N(CC1=CN=CC=C1)C(=O)C1(CC1)C1=CC(COC2=C(C=CC=C2C#N)C#N)=NO1
C27H24N6O7
null
null
(4R)-4-[1-(1-{3-[(2,6-dicyanophenoxy)methyl]-1,2-oxazol-5-yl}cyclopropyl)-N-[(pyridin-3-yl)methyl]formamido]-4-(hydroxycarbamoyl)butanoic acid
null
null
null
InChI=1S/3C7H5NO4.Mn/c3*9-6(10)4-2-1-3-5(8-4)7(11)12;/h3*1-3H,(H,9,10)(H,11,12);/q;;;+3/p-3
AHEZFNYTXRHORH-UHFFFAOYSA-K
[O-]C(=O)C1=[N]2C(=CC=C1)C(=O)[O-][Mn+3]2123[O-]C(=O)C4=CC=CC(C([O-])=O)=[N]14.[O-]C(=O)C1=[N]2C(=CC=C1)C(=O)[O-]3.[H+].[H+].[H+]
C21H12MnN3O12
null
null
null
null
null
null
InChI=1S/C21H22ClN3O4/c1-4-27-19-10-9-18(14(3)23-19)25-12-11-20(24-25)29-13-16-15(21(26)28-5-2)7-6-8-17(16)22/h6-12H,4-5,13H2,1-3H3
AHFAKLMFXVKGLI-UHFFFAOYSA-N
CCOC(=O)C1=C(COC2=NN(C=C2)C2=C(C)N=C(OCC)C=C2)C(Cl)=CC=C1
C21H22ClN3O4
null
null
ethyl 3-chloro-2-({[1-(6-ethoxy-2-methylpyridin-3-yl)-1H-pyrazol-3-yl]oxy}methyl)benzoate
null
null
null
InChI=1S/C21H23NO5/c1-24-16-7-12-5-6-22-20(23)9-13-8-17(25-2)19(27-4)11-15(13)21(22)14(12)10-18(16)26-3/h7-8,10-11,21H,5-6,9H2,1-4H3
AHFFEOUEPMOGJA-UHFFFAOYSA-N
COC1=C(C=C2C3C4=CC(=C(C=C4CC(=O)N3CCC2=C1)OC)OC)OC
C21H23NO5
COC1=C(C=C2C3C4=CC(=C(C=C4CC(=O)N3CCC2=C1)OC)OC)OC
2,3,11,12-tetramethoxy-5,8,9,13b-tetrahydroisoquinolino[1,2-a]isoquinolin-6-one
4,5,15,16-tetramethoxy-10-azatetracyclo[8.8.0.0²,⁷.0¹³,¹⁸]octadeca-2,4,6,13,15,17-hexaen-9-one
{"alternativeParents":["CHEMONTID:0002955","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0001664","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002054","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C9H15BrN2/c1-2-3-4-5-6-12-8-9(10)7-11-12/h7-8H,2-6H2,1H3
AHFIPMQOKZWMPI-UHFFFAOYSA-N
CCCCCCN1C=C(Br)C=N1
C9H15BrN2
CCCCCCN1C=C(C=N1)Br
4-bromo-1-hexylpyrazole
4-bromo-1-hexyl-1H-pyrazole
null
{"wo":2,"us":1}
null
InChI=1S/C16H11N3O3S/c17-14(20)15-18-9-6-12-11(21-7-22-12)5-8(9)16-19(15)10-3-1-2-4-13(10)23-16/h1-6,16H,7H2,(H2,17,20)
AHFJMNNURJPBPI-UHFFFAOYSA-N
NC(=O)C1=NC2=CC3=C(OCO3)C=C2C2SC3=CC=CC=C3N12
C16H11N3O3S
null
null
5,7-dioxa-20-thia-11,13-diazapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]icosa-2,4(8),9,11,14,16,18-heptaene-12-carboxamide
null
null
null
InChI=1S/C26H30BrN3O5/c27-18-7-3-8-21(16-18)35-20-12-10-19(11-13-20)28-25(32)22-9-4-14-30(24(22)26(33)29-34)23(31)15-17-5-1-2-6-17/h3,7-8,10-13,16-17,22,24,34H,1-2,4-6,9,14-15H2,(H,28,32)(H,29,33)/t22-,24-/m0/s1
AHFRVNSRDQRVAP-UPVQGACJSA-N
ONC(=O)[C@@H]1[C@H](CCCN1C(=O)CC1CCCC1)C(=O)NC1=CC=C(OC2=CC(Br)=CC=C2)C=C1
C26H30BrN3O5
null
null
(2S,3S)-N3-[4-(3-bromophenoxy)phenyl]-1-(2-cyclopentylacetyl)-N2-hydroxypiperidine-2,3-dicarboxamide
null
null
null
InChI=1S/C33H23NO/c35-32-21-20-25-14-10-11-19-29(25)33(32)34-30(26-15-6-2-7-16-26)22-28(24-12-4-1-5-13-24)23-31(34)27-17-8-3-9-18-27/h1-23H
AHFSKZSURDIHGZ-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC(=[N+](C(=C2)C3=CC=CC=C3)C4=C(C=CC5=CC=CC=C54)[O-])C6=CC=CC=C6
C33H23NO
C1=CC=C(C=C1)C2=CC(=[N+](C(=C2)C3=CC=CC=C3)C4=C(C=CC5=CC=CC=C54)[O-])C6=CC=CC=C6
1-(2,4,6-triphenylpyridin-1-ium-1-yl)naphthalen-2-olate
1-(2-oxidonaphthalen-1-yl)-2,4,6-triphenyl-1λ⁵-pyridin-1-ylium
{"alternativeParents":["CHEMONTID:0000023","CHEMONTID:0002536","CHEMONTID:0001764","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003609"],"directParent":"CHEMONTID:0002317","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C25H39NO4/c1-22(2)29-17-25(30-22)14-10-19-23(3,12-7-13-24(19,4)21(27)28-6)20(25)9-8-18-11-15-26(5)16-18/h11,15-16,19-20H,7-10,12-14,17H2,1-6H3/t19-,20-,23+,24+,25+/m1/s1
AHFWDPQMMSUPQV-IFDNJSJMSA-N
[H][C@@]12CC[C@]3(COC(C)(C)O3)[C@H](CCC3=CN(C)C=C3)[C@@]1(C)CCC[C@]2(C)C(=O)OC
C25H39NO4
null
null
methyl (1'R,2R,4'aR,5'S,8'aS)-5,5,5',8'a-tetramethyl-1'-[2-(1-methyl-1H-pyrrol-3-yl)ethyl]-octahydro-1'H-spiro[1,4-dioxolane-2,2'-naphthalene]-5'-carboxylate
null
null
null
InChI=1S/C34H38F4O3/c1-3-5-7-21-40-30-19-17-28(32(36)34(30)38)25-10-8-23(9-11-25)24-12-15-27(16-13-24)41-22-26-14-18-29(33(37)31(26)35)39-20-6-4-2/h4,8-11,14,17-19,24,27H,2-3,5-7,12-13,15-16,20-22H2,1H3/t24-,27-
AHGBHZJDSSTTNB-HNKWHGCMSA-N
CCCCCOC1=C(F)C(F)=C(C=C1)C1=CC=C(C=C1)[C@H]1CC[C@@H](CC1)OCC1=C(F)C(F)=C(OCCC=C)C=C1
C34H38F4O3
null
null
2,3-difluoro-4-(pentyloxy)-4'-[(1r,4r)-4-{[4-(but-3-en-1-yloxy)-2,3-difluorophenyl]methoxy}cyclohexyl]-1,1'-biphenyl
null
null
null
InChI=1S/C24H22N10O/c1-16(14-33-15-27-30-31-33)35-19-6-4-5-17(11-19)20-8-10-22-26-13-21(34(22)29-20)24-18(12-25)7-9-23(28-24)32(2)3/h4-11,13,15-16H,14H2,1-3H3/t16-/m0/s1
AHGBKAKNAFTYTA-INIZCTEOSA-N
C[C@@H](CN1C=NN=N1)OC1=CC=CC(=C1)C1=NN2C(C=C1)=NC=C2C1=C(C=CC(=N1)N(C)C)C#N
C24H22N10O
null
null
6-(dimethylamino)-2-[6-(3-{[(2S)-1-(1H-1,2,3,4-tetrazol-1-yl)propan-2-yl]oxy}phenyl)imidazo[1,2-b]pyridazin-3-yl]pyridine-3-carbonitrile
null
null
null
InChI=1S/C21H14N6O3/c1-3-14-9-18(30-21-24-11-16(12-25-21)27(28)29)19(22-10-14)17-13-23-20(26(17)2)15-7-5-4-6-8-15/h1,4-13H,2H3
AHGGURFGILIVQJ-UHFFFAOYSA-N
CN1C(=CN=C1C1=CC=CC=C1)C1=C(OC2=NC=C(C=N2)[N](=O)=O)C=C(C=N1)C#C
C21H14N6O3
null
null
2-{[5-ethynyl-2-(1-methyl-2-phenyl-1H-imidazol-5-yl)pyridin-3-yl]oxy}-5-nitropyrimidine
null
null
null
InChI=1S/C17H15ClN2O2S/c1-10-14(17(21)22-2)15(11-6-3-4-7-12(11)18)20-16(19-10)13-8-5-9-23-13/h3-9,15H,1-2H3,(H,19,20)
AHGGZFNSNCVRDG-UHFFFAOYSA-N
COC(=O)C1=C(C)N=C(NC1C1=C(Cl)C=CC=C1)C1=CC=CS1
C17H15ClN2O2S
CC1=C(C(N=C(N1)C2=CC=CS2)C3=CC=CC=C3Cl)C(=O)OC
methyl 4-(2-chlorophenyl)-6-methyl-2-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate
methyl 6-(2-chlorophenyl)-4-methyl-2-(thiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate
{"intermediateNodes":["CHEMONTID:0002202"],"alternativeParents":["CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0003886","CHEMONTID:0003890","CHEMONTID:0000097","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0003626","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:0001137","CHEMONTID:0001045","CHEMONTID:0000...
{"ep":2,"us":2}
null
InChI=1S/C26H27N3O5S/c1-3-12-29-13-14-35(32,33)26(18-29,16-25(30)28-31)21-8-10-22(11-9-21)34-17-20-15-19(2)27-24-7-5-4-6-23(20)24/h1,4-11,15,31H,12-14,16-18H2,2H3,(H,28,30)
AHGILRXOZJWUKU-UHFFFAOYSA-N
CC1=NC2=C(C=CC=C2)C(COC2=CC=C(C=C2)C2(CC(=O)NO)CN(CC#C)CC[S]2(=O)=O)=C1
C26H27N3O5S
CC1=NC2=CC=CC=C2C(=C1)COC3=CC=C(C=C3)C4(CN(CCS4(=O)=O)CC#C)CC(=O)NO
N-hydroxy-2-[2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,1-dioxo-4-prop-2-ynyl-1,4-thiazinan-2-yl]acetamide
N-hydroxy-2-(2-{4-[(2-methylquinolin-4-yl)methoxy]phenyl}-1,1-dioxo-4-(prop-2-yn-1-yl)-1λ⁶-thiomorpholin-2-yl)acetamide
{"alternativeParents":["CHEMONTID:0001253","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0003899","CHEMONTID:0004152","CHEMONTID:0000505","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0000347","CHEMONTID:0000376","CHEMONTID:0004139","CHEMONTID:0004478","CHEMONTID:0003940","CHEMONTID:000183...
{"us":1,"wo":1}
null
InChI=1S/C38H38ClF3N2O5S.Na/c1-24-21-30(14-16-31(24)32-15-13-29(23-34(32)39)38(40,41)42)44-36(46)33(27-9-5-25(6-10-27)17-18-37(2,3)4)22-26-7-11-28(12-8-26)35(45)43-19-20-50(47,48)49;/h5-18,21,23,33H,19-20,22H2,1-4H3,(H,43,45)(H,44,46)(H,47,48,49);
AHGKCIOTUHYWOE-UHFFFAOYSA-N
[Na].CC1=C(C=CC(NC(=O)C(CC2=CC=C(C=C2)C(=O)NCC[S](O)(=O)=O)C2=CC=C(C=CC(C)(C)C)C=C2)=C1)C1=C(Cl)C=C(C=C1)C(F)(F)F
C38H38ClF3N2NaO5S
null
null
2-{[4-(2-{[2'-chloro-2-methyl-4'-(trifluoromethyl)-[1,1'-biphenyl]-4-yl]carbamoyl}-2-[4-(3,3-dimethylbut-1-en-1-yl)phenyl]ethyl)phenyl]formamido}ethane-1-sulfonic acid sodium
null
null
null
InChI=1S/C13H16N2O5/c1-9(12(17)19-8-11(14)16)15-13(18)20-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,14,16)(H,15,18)/t9-/m1/s1
AHGKYSYWOZERHU-SECBINFHSA-N
C[C@@H](NC(=O)OCC1=CC=CC=C1)C(=O)OCC(N)=O
C13H16N2O5
CC(NC(=O)OCC1=CC=CC=C1)C(=O)OCC(N)=O
null
carbamoylmethyl (2R)-2-{[(benzyloxy)carbonyl]amino}propanoate
null
null
null
InChI=1S/C20H19ClF3N3O5/c1-19(23,24)20(9-15(27-32-20)11-5-12(21)7-13(22)6-11)18(29)26-14-8-16(31-10-14)17(28)30-4-2-3-25/h5-7,14,16H,2,4,8-10H2,1H3,(H,26,29)
AHGREBNFZAPBLG-UHFFFAOYSA-N
CC(F)(F)C1(CC(=NO1)C1=CC(Cl)=CC(F)=C1)C(=O)NC1COC(C1)C(=O)OCCC#N
C20H19ClF3N3O5
null
null
2-cyanoethyl 4-[3-(3-chloro-5-fluorophenyl)-5-(1,1-difluoroethyl)-4,5-dihydro-1,2-oxazole-5-amido]oxolane-2-carboxylate
null
null
null
InChI=1S/C14H15BrClN3O5/c1-4-18-12(15)7(2)10(17-18)11-9(16)5-8(14(21)22)13(20)19(11)24-6-23-3/h5H,4,6H2,1-3H3,(H,21,22)
AHGWRDYMRPSCEK-UHFFFAOYSA-N
CCN1N=C(C(C)=C1Br)C1=C(Cl)C=C(C(O)=O)C(=O)N1OCOC
C14H15BrClN3O5
null
null
6-(5-bromo-1-ethyl-4-methyl-1H-pyrazol-3-yl)-5-chloro-1-(methoxymethoxy)-2-oxo-1,2-dihydropyridine-3-carboxylic acid
null
null
null
InChI=1S/C19H17NO2/c1-19(16-9-5-3-6-10-16,17-11-7-4-8-12-17)13-15(14-20)18(21)22-2/h3-13H,1-2H3
AHGXAYZTMNYOSE-UHFFFAOYSA-N
COC(=O)C(=CC(C)(C1=CC=CC=C1)C1=CC=CC=C1)C#N
C19H17NO2
null
null
methyl 2-cyano-4,4-diphenylpent-2-enoate
null
null
null
InChI=1S/C8H10F3NO/c1-5(2)7(3)4-6(12-13-7)8(9,10)11/h1,4H2,2-3H3
AHHAIRITYJBOJU-UHFFFAOYSA-N
CC(=C)C1(C)CC(=NO1)C(F)(F)F
C8H10F3NO
null
null
5-methyl-5-(prop-1-en-2-yl)-3-(trifluoromethyl)-4,5-dihydro-1,2-oxazole
null
null
null
InChI=1S/C18H18N4O4S2/c1-2-9-20-16(23)14-5-3-13(4-6-14)12-28(24,25)18-22-21-17(27-18)26-15-7-10-19-11-8-15/h3-8,10-11H,2,9,12H2,1H3,(H,20,23)
AHHBCBBKTUZCGA-UHFFFAOYSA-N
CCCNC(=O)C1=CC=C(C[S](=O)(=O)C2=NN=C(OC3=CC=NC=C3)S2)C=C1
C18H18N4O4S2
CCCNC(=O)C1=CC=C(CS(=O)(=O)C2=NN=C(OC3=CC=NC=C3)S2)C=C1
N-propyl-4-[(5-pyridin-4-yloxy-1,3,4-thiadiazol-2-yl)sulfonylmethyl]benzamide
N-propyl-4-({[5-(pyridin-4-yloxy)-1,3,4-thiadiazol-2-yl]sulfonyl}methyl)benzamide
{"alternativeParents":["CHEMONTID:0000178","CHEMONTID:0000321","CHEMONTID:0000089","CHEMONTID:0000093","CHEMONTID:0000505","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002463","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C8H7.Tl/c1-3-7-5-2-6-8(7)4-1;/h1-5H,6H2;/q-1;+1
AHHKINNTOGDLSS-UHFFFAOYSA-N
C1C=C[C]23=[C]11[CH]4=[CH]5[CH-]2[Tl+]3145
C8H7Tl
null
null
1-thallahexacyclo[4.3.0.0¹,⁷.0¹,⁸.0²,⁶.0²,⁹]nona-2(6),4,8-trien-1-ylium-7-uide
null
null
null
InChI=1S/C14H24N8O2/c1-21(2)11-9-10(18-13(19-11)15-5-7-23)12(22(3)4)20-14(17-9)16-6-8-24/h23-24H,5-8H2,1-4H3,(H,15,18,19)(H,16,17,20)
AHHNVJMPRGGQDU-UHFFFAOYSA-N
CN(C)C1=NC(NCCO)=NC2=C1N=C(NCCO)N=C2N(C)C
C14H24N8O2
CN(C)c1nc(NCCO)nc2c(N(C)C)nc(NCCO)nc12
2-[[4,8-bis(dimethylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol
2-{[4,8-bis(dimethylamino)-6-[(2-hydroxyethyl)amino]-[1,3]diazino[5,4-d]pyrimidin-2-yl]amino}ethan-1-ol
{"alternativeParents":["CHEMONTID:0001262","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0002460","CHEMONTID:0000286","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003901","intermediateNodes":["CHEMONTID:0002452","CHEMONTID:0002454"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromati...
null
null
InChI=1S/C10H20NO2.BrH/c1-4-8-13-10(12)9-6-5-7-11(9,2)3;/h9H,4-8H2,1-3H3;1H/q+1;/p-1/t9-;/m0./s1
AHHOUDHVDUHSDN-FVGYRXGTSA-M
[Br-].CCCOC(=O)[C@@H]1CCC[N+]1(C)C
C10H20BrNO2
null
null
(2S)-1,1-dimethyl-2-(propoxycarbonyl)pyrrolidin-1-ium bromide
null
null
null
InChI=1S/C17H11F3N6O6S2/c1-2-34(31,32)15-13(23-16-21-6-9(26(28)29)7-24(15)16)25-8-22-12-5-10(33(30)17(18,19)20)3-4-11(12)14(25)27/h3-8H,2H2,1H3
AHHVLPBVCRCIKO-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=CC(=CN12)[N](=O)=O)N1C=NC2=CC(=CC=C2C1=O)[S](=O)C(F)(F)F
C17H11F3N6O6S2
null
null
3-[3-(ethanesulfonyl)-6-nitroimidazo[1,2-a]pyrimidin-2-yl]-7-trifluoromethanesulfinyl-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C3H6O/c1-2-4-3-1/h1-3H2/i1D2
AHHWIHXENZJRFG-DICFDUPASA-N
[2H]C1(COC1)[2H]
C3H6O
C1COC1
3,3-dideuteriooxetane
(3,3-²H₂)oxetane
null
null
null
InChI=1S/C23H18ClFN2O5/c1-30-17-10-15(24)19-18(23(17)31-2)21(28)22(29)20(27-19)16-9-14(7-8-26-16)32-11-12-3-5-13(25)6-4-12/h3-10,29H,11H2,1-2H3,(H,27,28)
AHHYJKKVOLSPAK-UHFFFAOYSA-N
COC1=CC(Cl)=C2NC(=C(O)C(=O)C2=C1OC)C1=CC(OCC2=CC=C(F)C=C2)=CC=N1
C23H18ClFN2O5
null
null
8-chloro-2-{4-[(4-fluorophenyl)methoxy]pyridin-2-yl}-3-hydroxy-5,6-dimethoxy-1,4-dihydroquinolin-4-one
null
null
null
InChI=1S/C18H11BrF6N2O2/c1-9-5-26-6-11(14-7-27-8-28-14)15(9)16(17(20,21)22)10-2-3-13(12(19)4-10)29-18(23,24)25/h2-8,16H,1H3
AHHZLOVXTQKETJ-UHFFFAOYSA-N
CC1=C(C(C2=CC(Br)=C(OC(F)(F)F)C=C2)C(F)(F)F)C(=CN=C1)C1=CN=CO1
C18H11BrF6N2O2
CC1=C(C(C2=CC(Br)=C(OC(F)(F)F)C=C2)C(F)(F)F)C(=CN=C1)C1=CN=CO1
null
4-{1-[3-bromo-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethyl}-3-methyl-5-(1,3-oxazol-5-yl)pyridine
null
null
null
InChI=1S/C15H22N2O2S/c1-11(2)8-9-16-15(20)17-13-6-4-12(5-7-13)10-14(18)19-3/h4-7,11H,8-10H2,1-3H3,(H2,16,17,20)
AHHZNFBVFNVTLJ-UHFFFAOYSA-N
COC(=O)CC1=CC=C(NC(=S)NCCC(C)C)C=C1
C15H22N2O2S
COC(=O)Cc1ccc(NC(S)=NCCC(C)C)cc1
methyl 2-[4-(3-methylbutylcarbamothioylamino)phenyl]acetate
methyl 2-(4-{[(3-methylbutyl)carbamothioyl]amino}phenyl)acetate
{"alternativeParents":["CHEMONTID:0003416","CHEMONTID:0001209","CHEMONTID:0001137","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002980","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic co...
null
null
InChI=1S/C25H22BrNO/c1-25(2)16-23(24(28)17-25)27(22-14-10-20(26)11-15-22)21-12-8-19(9-13-21)18-6-4-3-5-7-18/h3-16H,17H2,1-2H3
AHIFNDKSGMREIH-UHFFFAOYSA-N
CC1(C)CC(=O)C(=C1)N(C1=CC=C(Br)C=C1)C1=CC=C(C=C1)C1=CC=CC=C1
C25H22BrNO
CC1(C)CC(=O)C(=C1)N(C1=CC=C(Br)C=C1)C1=CC=C(C=C1)C1=CC=CC=C1
null
2-({[1,1'-biphenyl]-4-yl}(4-bromophenyl)amino)-4,4-dimethylcyclopent-2-en-1-one
null
null
null
InChI=1S/C33H56N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31(36)34-25-27-40-29-30-41-28-26-35-32(37)23-24-33(38)39/h2-10,15-30H2,1H3,(H,34,36)(H,35,37)(H,38,39)
AHIHNRYSUQPOMM-UHFFFAOYSA-N
CCCCCCCCCCC#CC#CCCCCCCCCC(=O)NCCOCCOCCNC(=O)CCC(O)=O
C33H56N2O6
null
null
3-[(2-{2-[2-(tricosa-10,12-diynamido)ethoxy]ethoxy}ethyl)carbamoyl]propanoic acid
null
null
null
InChI=1S/C25H24F2N6O4/c1-14-5-4-6-19(33-25(34)32(2)30-31-33)18(14)13-36-24(15-7-8-15)29-28-22(23(26)27)21-11-16-9-10-17(35-3)12-20(16)37-21/h4-6,9-12,15,23H,7-8,13H2,1-3H3
AHIJAVKLGRCBQD-UHFFFAOYSA-N
COC1=CC=C2C=C(OC2=C1)C(=NN=C(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C1CC1)C(F)F
C25H24F2N6O4
null
null
[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl N-[2,2-difluoro-1-(6-methoxy-1-benzofuran-2-yl)ethylidene]cyclopropanecarbohydrazonate
null
null
null
InChI=1S/C24H31N2O6PS/c1-6-30-33(28,31-7-2)14-10-13-26-20-11-8-9-12-23(20)34-24-15-19(17(3)25-32-18(4)27)22(29-5)16-21(24)26/h8-9,11-12,15-16H,6-7,10,13-14H2,1-5H3
AHILPUJETBGUMM-UHFFFAOYSA-N
CCO[P](=O)(CCCN1C2=CC=CC=C2SC2=CC(C(C)=NOC(C)=O)=C(OC)C=C12)OCC
C24H31N2O6PS
null
null
(1-{10-[3-(diethoxyphosphoryl)propyl]-2-methoxy-10H-phenothiazin-3-yl}ethylidene)amino acetate
null
null
null
InChI=1S/C146H241N43O47S2/c1-66(2)47-88(175-140(231)112(72(13)14)184-137(228)100-64-238-237-63-81(149)119(210)178-97(60-190)135(226)174-94(54-105(152)200)132(223)172-92(51-70(9)10)130(221)180-99(62-192)136(227)187-115(76(18)195)143(234)181-100)120(211)159-58-107(202)163-82(27-20-22-42-147)121(212)169-91(50-69(7)8)129(2...
AHIPLMPRYBRCTP-LMVCGNDWSA-N
[H][C@]1(NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CSSC[C@H](NC1=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(...
C146H241N43O47S2
null
null
(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2R)-1-{[(1S)-5-amino-1-{[(2S)-1-[(2S)-2-{[(1S)-4-carbamimidamido-1-{[(1S,2R)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-[({[(2S,3R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}-2-...
null
null
null
InChI=1S/C21H29F3O2/c1-2-3-4-5-14-12-25-21(26-13-14)16-8-6-15(7-9-16)17-10-18(22)20(24)19(23)11-17/h10-11,14-16,21H,2-9,12-13H2,1H3/t14-,15-,16-,21-
AHIRANOEKZWWHT-PYICNSCESA-N
[H][C@@]1(CC[C@@H](CC1)C1=CC(F)=C(F)C(F)=C1)[C@@]1([H])OC[C@H](CCCCC)CO1
C21H29F3O2
[H]C1(CCC(CC1)C1=CC(F)=C(F)C(F)=C1)C1([H])OCC(CCCCC)CO1
null
(2r,5r)-5-pentyl-2-[(1r,4r)-4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane
null
null
null
InChI=1S/2C8H18F2N2P2.C5H5.Rh/c2*1-7(2,3)11-13(9)12(14(11)10)8(4,5)6;1-2-4-5-3-1;/h2*1-6H3;1-5H;/q;;-1;+1
AHIVJTRNCUJTCT-UHFFFAOYSA-N
CC(C)(C)N1P(F)N(C(C)(C)C)[P]1(F)[Rh+]1234([CH-]5[CH]1=[CH]2[CH]3=[CH]45)[P]1(F)N(P(F)N1C(C)(C)C)C(C)(C)C |c:18,22,(1.88,6.91,;1.5,5.41,;.02,5.81,;.41,4.33,;2.59,4.33,;2.59,2.56,;1.48,1.46,;4.35,2.56,;5.44,1.48,;5.02,,;6.92,1.08,;6.53,2.57,;4.35,4.33,;5.68,5.1,;4.35,10.35,;4.35,18.59,;8.69,16.07,;5.95,14.47,;2.75,14.47,...
C21H41F4N4P4Rh
CC(C)(C)N1P(F)N(C(C)(C)C)[P]1(F)[Rh+]1234([CH-]5[CH]1=[CH]2[CH]3=[CH]45)[P]1(F)N(P(F)N1C(C)(C)C)C(C)(C)C
null
null
null
null
null
InChI=1S/C17H17N3O5S/c1-20-10-11-8-12(2-4-14(11)18-17(20)21)19-26(22,23)13-3-5-15-16(9-13)25-7-6-24-15/h2-5,8-9,19H,6-7,10H2,1H3,(H,18,21)
AHIXPSIVMJUKCQ-UHFFFAOYSA-N
CN1CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC4=C(C=C3)OCCO4)NC1=O
C17H17N3O5S
CN1CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC4=C(C=C3)OCCO4)NC1=O
N-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
{"alternativeParents":["CHEMONTID:0000038","CHEMONTID:0002702","CHEMONTID:0000291","CHEMONTID:0000128","CHEMONTID:0001386","CHEMONTID:0001585","CHEMONTID:0003137","CHEMONTID:0000517","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"...
{"wo":1}
null
InChI=1S/C32H10F12O6/c33-29(34,35)21-5-11(15-7-17-19(27(47)49-25(17)45)9-23(15)31(39,40)41)1-3-13(21)14-4-2-12(6-22(14)30(36,37)38)16-8-18-20(28(48)50-26(18)46)10-24(16)32(42,43)44/h1-10H
AHIYMCKWPKCJTF-UHFFFAOYSA-N
FC(F)(F)C1=C(C=C2C(=O)OC(=O)C2=C1)C1=CC(=C(C=C1)C1=C(C=C(C=C1)C1=C(C=C2C(=O)OC(=O)C2=C1)C(F)(F)F)C(F)(F)F)C(F)(F)F
C32H10F12O6
null
null
5-{4'-[1,3-dioxo-6-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-yl]-2,2'-bis(trifluoromethyl)-[1,1'-biphenyl]-4-yl}-6-(trifluoromethyl)-1,3-dihydro-2-benzofuran-1,3-dione
null
null
null
InChI=1S/C32H27FN2O3S/c1-3-32(26-12-8-5-9-13-26)22-38-31-29-21-27(33)17-16-25(29)20-30(24-10-6-4-7-11-24)34(31)35(32)39(36,37)28-18-14-23(2)15-19-28/h3-21,31H,1,22H2,2H3
AHJBSPJZQFUPJK-UHFFFAOYSA-N
CC1=CC=C(C=C1)[S](=O)(=O)N1N2C(OCC1(C=C)C1=CC=CC=C1)C1=CC(F)=CC=C1C=C2C1=CC=CC=C1
C32H27FN2O3S
null
null
3-ethenyl-10-fluoro-4-(4-methylbenzenesulfonyl)-3,6-diphenyl-2H,3H,4H,11bH-[1,3,4]oxadiazino[2,3-a]isoquinoline
null
null
null
InChI=1S/C22H22N4O2/c1-15-24-16(2)26-22(25-15)8-7-19-14-20(27-3)18(13-21(19)28-4)6-5-17-9-11-23-12-10-17/h5-14H,1-4H3/b6-5+,8-7+
AHJCHSZHMSWWSD-BSWSSELBSA-N
COC1=CC(\C=C\C2=NC(C)=NC(C)=N2)=C(OC)C=C1\C=C\C1=CC=NC=C1
C22H22N4O2
null
null
2-[(E)-2-{2,5-dimethoxy-4-[(E)-2-(pyridin-4-yl)ethenyl]phenyl}ethenyl]-4,6-dimethyl-1,3,5-triazine
null
null
null
InChI=1S/C2H9NSi/c1-3(2)4/h1-2,4H3/i3+1,4D3
AHJCYBLQMDWLOC-HHQYTROMSA-N
[2H][Si]([2H])([2H])[15N](C)C
C2H9NSi
null
null
dimethyl((²H₃)silyl)amine
null
null
null
InChI=1S/C18H14BrCl2FN2O3/c1-26-9-27-17(25)6-12(13-5-11(22)2-3-16(13)20)15(7-23)14-4-10(19)8-24-18(14)21/h2-5,8,12,15H,6,9H2,1H3/t12-,15-/m1/s1
AHJHEHGBQIQPHF-IUODEOHRSA-N
COCOC(=O)C[C@@H]([C@@H](C#N)C1=C(Cl)N=CC(Br)=C1)C1=C(Cl)C=CC(F)=C1
C18H14BrCl2FN2O3
null
null
methoxymethyl (3S,4R)-4-(5-bromo-2-chloropyridin-3-yl)-3-(2-chloro-5-fluorophenyl)-4-cyanobutanoate
null
null
null
InChI=1S/C15H13N5O4/c1-19-7-3-4-11(19)13-14(12(23-2)5-6-16-13)24-15-17-8-10(9-18-15)20(21)22/h3-9H,1-2H3
AHJJSLUQDNPBQM-UHFFFAOYSA-N
COC1=CC=NC(C2=CC=CN2C)=C1OC1=NC=C(C=N1)[N](=O)=O
C15H13N5O4
null
null
2-{[4-methoxy-2-(1-methyl-1H-pyrrol-2-yl)pyridin-3-yl]oxy}-5-nitropyrimidine
null
null
null
InChI=1S/C18H19F3N2O3S/c1-3-13-16(24)22-12-6-7-14(25-2)23-15(12)17(26-13,18(19,20)21)9-8-11-5-4-10-27-11/h4-7,10,13H,3,8-9H2,1-2H3,(H,22,24)/t13-,17+/m1/s1
AHJJYULJAAHPFJ-DYVFJYSZSA-N
CC[C@H]1O[C@@](CCC2=CC=CS2)(C2=NC(OC)=CC=C2NC1=O)C(F)(F)F
C18H19F3N2O3S
null
null
(3R,5S)-3-ethyl-7-methoxy-5-[2-(thiophen-2-yl)ethyl]-5-(trifluoromethyl)-1H,2H,3H,5H-pyrido[3,2-e][1,4]oxazepin-2-one
null
null
null