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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/C15H33NOSi/c1-15(2,3)18(5,6)17-12-8-11-16(4)13-14-9-7-10-14/h14H,7-13H2,1-6H3
AZKOUPRQOMPRKO-UHFFFAOYSA-N
CN(CCCO[Si](C)(C)C(C)(C)C)CC1CCC1
C15H33NOSi
null
null
{3-[(tert-butyldimethylsilyl)oxy]propyl}(cyclobutylmethyl)methylamine
null
null
null
InChI=1S/C14H27NO/c1-3-5-7-10-13(4-2)14(16)15-11-8-6-9-12-15/h13H,3-12H2,1-2H3
AZKSOSVRVLEGJU-UHFFFAOYSA-N
CCCCCC(CC)C(=O)N1CCCCC1
C14H27NO
CCCCCC(CC)C(=O)N1CCCCC1
2-ethyl-1-piperidin-1-ylheptan-1-one
2-ethyl-1-(piperidin-1-yl)heptan-1-one
{"alternativeParents":["CHEMONTID:0001664","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000335","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic heteromonocyclic compounds","subclass":"CHEMONTID:000033...
{"ep":2,"us":3,"wo":1}
null
InChI=1S/C14H20N4/c1-2-14(16-17-15)9-6-10-18(12-14)11-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3
AZKWDOTXRJPPNM-UHFFFAOYSA-N
CCC1(CCCN(C1)CC2=CC=CC=C2)N=[N+]=[N-]
C14H20N4
CCC1(CCCN(C1)CC2=CC=CC=C2)N=[N+]=[N-]
3-azido-1-benzyl-3-ethylpiperidine
3-azido-1-benzyl-3-ethylpiperidine
{"alternativeParents":["CHEMONTID:0000185","CHEMONTID:0002673","CHEMONTID:0003899","CHEMONTID:0002239","CHEMONTID:0002036","CHEMONTID:0000410","CHEMONTID:0004139","CHEMONTID:0003865","CHEMONTID:0004150","CHEMONTID:0003609"],"directParent":"CHEMONTID:0002622","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C54H64BN3S/c1-49(2,3)29-17-18-36-32(23-29)33-24-30(50(4,5)6)25-34-40-37(58(36)44(33)34)28-35-45-41(40)53(13,14)19-21-56(45)38-26-31(51(7,8)9)27-39-43(38)55(35)48-46-42(47(59-48)52(10,11)12)54(15,16)20-22-57(39)46/h17-18,23-28H,19-22H2,1-16H3
AZKZDJJCBHRGBY-UHFFFAOYSA-N
CC(C)(C)C1=C2C3=C(S1)B1C4=CC5=C(C6=CC(=CC7=C6N5C5=CC=C(C=C75)C(C)(C)C)C(C)(C)C)C5=C4N(CCC5(C)C)C4=CC(=CC(N3CCC2(C)C)=C14)C(C)(C)C
C54H64BN3S
null
null
5,13,24,29-tetra-tert-butyl-7,7,19,19-tetramethyl-4-thia-10,16,33-triaza-2-boraundecacyclo[18.15.1.1²,¹¹.1³,⁶.1²²,²⁶.0¹⁶,³⁶.0²¹,³⁴.0²⁷,³².0¹⁰,³⁹.0¹⁵,³⁸.0³³,³⁷]nonatriaconta-1(35),3(39),5,11(38),12,14,20(36),21(34),22,24,26(37),27,29,31-tetradecaene
null
null
null
InChI=1S/C16H10ClF2N3O3/c1-8(9-2-3-12-13(4-9)25-16(18,19)24-12)14-10(5-20-6-11(14)17)15-21-7-23-22-15/h2-8H,1H3
AZLASCQJTZSCSN-UHFFFAOYSA-N
CC(C1=CC=C2OC(F)(F)OC2=C1)C1=C(Cl)C=NC=C1C1=NOC=N1
C16H10ClF2N3O3
null
null
3-chloro-4-[1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)ethyl]-5-(1,2,4-oxadiazol-3-yl)pyridine
null
null
null
InChI=1S/C20H17Cl2NO4/c1-8-16(23-19(26-8)9-4-3-5-10(21)15(9)22)13-17(24)12-11-6-7-20(2,27-11)14(12)18(13)25/h3-5,11-12,14,25H,6-7H2,1-2H3
AZLDQSOUDJMFGA-UHFFFAOYSA-N
CC1=C(N=C(O1)C1=C(Cl)C(Cl)=CC=C1)C1=C(O)C2C(C3CCC2(C)O3)C1=O
C20H17Cl2NO4
null
null
4-[2-(2,3-dichlorophenyl)-5-methyl-1,3-oxazol-4-yl]-5-hydroxy-7-methyl-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C23H43N3O6/c1-11-16(20(28)26(9)18(13-15(4)5)21(29)31-10)24-19(27)17(12-14(2)3)25-22(30)32-23(6,7)8/h14-18H,11-13H2,1-10H3,(H,24,27)(H,25,30)/t16-,17+,18+/m1/s1
AZLHPSVTGYYNMS-SQNIBIBYSA-N
CC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)OC
C23H43N3O6
CCC(NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(=O)N(C)C(CC(C)C)C(=O)OC
null
methyl (2S)-2-[(2R)-2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanamido]-N-methylbutanamido]-4-methylpentanoate
null
null
null
InChI=1S/C19H16F6N4O3S/c1-10(2)11-4-5-14(29-9-13(18(20,21)22)16(28-29)19(23,24)25)15(6-11)32-17-26-7-12(8-27-17)33(3,30)31/h4-10H,1-3H3
AZLLSQHSWPABOJ-UHFFFAOYSA-N
CC(C)C1=CC(OC2=NC=C(C=N2)[S](C)(=O)=O)=C(C=C1)N1C=C(C(=N1)C(F)(F)F)C(F)(F)F
C19H16F6N4O3S
null
null
2-{2-[3,4-bis(trifluoromethyl)-1H-pyrazol-1-yl]-5-(propan-2-yl)phenoxy}-5-methanesulfonylpyrimidine
null
null
null
InChI=1S/C49H69N11O16/c1-26(2)17-34(49(75)76)58-48(74)42(27(3)4)59-47(73)36-11-8-16-60(36)40(66)24-54-45(71)35(25-61)56-38(64)22-51-37(63)21-53-44(70)33(20-41(67)68)57-46(72)32(19-29-12-14-30(62)15-13-29)55-39(65)23-52-43(69)31(50)18-28-9-6-5-7-10-28/h5-7,9-10,12-15,26-27,31-36,42,61-62H,8,11,16-25,50H2,1-4H3,(H,51,63)...
AZLMBZNZDXYWJT-JAZHOBEQSA-N
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CNC(=O)[C@@H](N)CC1=CC=CC=C1)C(C)C)C(O)=O
C49H69N11O16
null
null
(2S)-2-[(2S)-2-{[(2S)-1-{2-[(2S)-2-(2-{2-[(2S)-2-[(2S)-2-{2-[(2S)-2-amino-3-phenylpropanamido]acetamido}-3-(4-hydroxyphenyl)propanamido]-3-carboxypropanamido]acetamido}acetamido)-3-hydroxypropanamido]acetyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C50H34/c1-32-30-36(26-27-38(32)37-25-24-33-13-10-15-35(33)31-37)40-28-29-48(42-18-5-4-17-41(40)42)50-46-21-8-6-19-44(46)49(45-20-7-9-22-47(45)50)43-23-11-14-34-12-2-3-16-39(34)43/h2-14,16-31H,15H2,1H3
AZLMJTBEMPBWTM-UHFFFAOYSA-N
CC1=C(C=CC(=C1)C1=CC=C(C2=C1C=CC=C2)C1=C2C=CC=CC2=C(C2=CC=CC3=C2C=CC=C3)C2=C1C=CC=C2)C1=CC=C2C=CCC2=C1
C50H34
null
null
9-{4-[4-(1H-inden-6-yl)-3-methylphenyl]naphthalen-1-yl}-10-(naphthalen-1-yl)anthracene
null
null
null
InChI=1S/C26H21F5N4O/c1-14-12-21(35-16(3)13-22(34-35)26(29,30)31)15(2)11-19(14)17-7-4-5-9-20(17)33-25(36)23-18(24(27)28)8-6-10-32-23/h4-13,24H,1-3H3,(H,33,36)
AZLPTRACBMCJNR-UHFFFAOYSA-N
CC1=CC(=NN1C1=CC(C)=C(C=C1C)C1=C(NC(=O)C2=C(C=CC=N2)C(F)F)C=CC=C1)C(F)(F)F
C26H21F5N4O
null
null
3-(difluoromethyl)-N-{2',5'-dimethyl-4'-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-[1,1'-biphenyl]-2-yl}pyridine-2-carboxamide
null
null
null
InChI=1S/C19H18N2O3/c1-14-5-8-16(9-6-14)21-19(22)20-11-3-2-4-15-7-10-17-18(12-15)24-13-23-17/h2-12H,13H2,1H3,(H2,20,21,22)/b4-2+,11-3+
AZLVNCHNFYYHMQ-UGHVFFQZSA-N
CC1=CC=C(NC(=O)N\C=C\C=C\C2=CC=C3OCOC3=C2)C=C1
C19H18N2O3
null
null
3-[(1E,3E)-4-(2H-1,3-benzodioxol-5-yl)buta-1,3-dien-1-yl]-1-(4-methylphenyl)urea
null
null
null
InChI=1S/C19H14BrF3N6O2S2/c1-28-18(30)29(27-26-28)14-5-3-4-12(20)10(14)8-31-17-24-13(9-33-17)16-11(19(21,22)23)6-7-15(25-16)32-2/h3-7,9H,8H2,1-2H3
AZLYLFIPOPPUST-UHFFFAOYSA-N
CSC1=NC(C2=CSC(OCC3=C(C=CC=C3Br)N3N=NN(C)C3=O)=N2)=C(C=C1)C(F)(F)F
C19H14BrF3N6O2S2
null
null
1-{3-bromo-2-[({4-[6-(methylsulfanyl)-3-(trifluoromethyl)pyridin-2-yl]-1,3-thiazol-2-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H11F6NO3.C18H26O2/c19-11-5-4-8(6-10(11)18(22,23)24)9-7-28-17(27)14(9)16(26)25-13-3-1-2-12(20)15(13)21;1-13(2)18-10-9-17(4,20-18)16(11-18)19-12-15-8-6-5-7-14(15)3/h1-6,9,14H,7H2,(H,25,26);5-8,13,16H,9-12H2,1-4H3/t9-,14+;16-,17+,18-/m11/s1
AZMBAUZVCBDVAK-HHQMEIMESA-N
CC(C)[C@]12CC[C@](C)(O1)[C@@H](C2)OCC1=C(C)C=CC=C1.FC1=CC=CC(NC(=O)[C@@H]2[C@H](COC2=O)C2=CC(=C(F)C=C2)C(F)(F)F)=C1F
C36H37F6NO5
null
null
(1S,2R,4R)-1-methyl-2-[(2-methylphenyl)methoxy]-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane; (3S,4S)-N-(2,3-difluorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxooxolane-3-carboxamide
null
null
null
InChI=1S/C18H29NOS/c1-7-8-16-9-10-17(20-6)18(13-16)21-12-11-19(14(2)3)15(4)5/h7,9-10,13-15H,1,8,11-12H2,2-6H3
AZMDHYYNYAEFNR-UHFFFAOYSA-N
COC1=C(SCCN(C(C)C)C(C)C)C=C(CC=C)C=C1
C18H29NOS
null
null
(2-{[2-methoxy-5-(prop-2-en-1-yl)phenyl]sulfanyl}ethyl)bis(propan-2-yl)amine
null
null
null
InChI=1S/C14H13N3/c1-10-11(2)17(9-16-10)13-7-3-5-12-6-4-8-15-14(12)13/h3-9H,1-2H3
AZMFAPFPURDBRY-UHFFFAOYSA-N
CC1=C(N(C=N1)C2=CC=CC3=C2N=CC=C3)C
C14H13N3
CC1=C(N(C=N1)C2=CC=CC3=C2N=CC=C3)C
8-(4,5-dimethylimidazol-1-yl)quinoline
8-(4,5-dimethyl-1H-imidazol-1-yl)quinoline
null
null
null
InChI=1S/C39H25N3O/c1-39(2)25-16-10-15-24-31-23-14-6-9-21-30(23)43-37(31)36-34(32(24)25)33-26(39)17-11-20-29(33)42(36)38-35(22-12-4-3-5-13-22)40-27-18-7-8-19-28(27)41-38/h3-21H,1-2H3
AZMGJNLHQAQZCY-UHFFFAOYSA-N
CC1(C)C2=C3C(=CC=C2)N(C2=C3C3=C1C=CC=C3C1=C2OC2=CC=CC=C12)C1=NC2=C(C=CC=C2)N=C1C1=CC=CC=C1
C39H25N3O
CC1(C)C2=C3C(=CC=C2)N(C2=C3C3=C1C=CC=C3C1=C2OC2=CC=CC=C12)C1=NC2=C(C=CC=C2)N=C1C1=CC=CC=C1
null
25,25-dimethyl-16-(3-phenylquinoxalin-2-yl)-13-oxa-16-azaheptacyclo[19.3.1.0⁵,²⁴.0⁶,¹⁴.0⁷,¹².0¹⁵,²³.0¹⁷,²²]pentacosa-1(24),2,4,6(14),7,9,11,15(23),17,19,21-undecaene
null
null
null
InChI=1S/C18H15N3OS2/c22-18(20-15-9-5-2-6-10-15)21-11-16(19-13-21)17(23)24-12-14-7-3-1-4-8-14/h1-11,13H,12H2,(H,20,22)
AZMGPZCARMRUJA-UHFFFAOYSA-N
O=C(NC1=CC=CC=C1)N1C=NC(=C1)C(=S)SCC1=CC=CC=C1
C18H15N3OS2
null
null
benzyl 1-(phenylcarbamoyl)-1H-imidazole-4-carbodithioate
null
null
null
InChI=1S/C28H20N2O2.2C2H4O2.Cd/c31-27-15-9-19-5-1-3-7-23(19)25(27)17-29-21-11-13-22(14-12-21)30-18-26-24-8-4-2-6-20(24)10-16-28(26)32;2*1-2(3)4;/h1-18,31-32H;2*1H3,(H,3,4);/q;;;+2/p-2
AZMKIUAHSDQURG-UHFFFAOYSA-L
CC(=O)[O-][Cd++]1([OH]C2=CC=C3C=CC=CC3=C2C=[N]1C1=CC=C(C=C1)N=CC1=C(O)C=CC2=C1C=CC=C2)[O-]C(C)=O |c:10,12,15,18,23,25,30,33,35,38,40,t:6,8,21,(5.15,.53,;6.33,1.52,;7.78,.99,;6.07,3.03,;4.62,3.56,;3.08,3.56,;2.31,4.89,;.77,4.89,;,6.23,;.77,7.56,;,8.89,;.77,10.23,;2.31,10.23,;3.08,8.89,;2.31,7.56,;3.08,6.23,;4.62,6.23,;5...
C32H26CdN2O6
CC(=O)[O-][Cd++]1([OH]C2=CC=C3C=CC=CC3=C2C=[N]1C1=CC=C(C=C1)N=CC1=C(O)C=CC2=C1C=CC=C2)[O-]C(C)=O
null
3,3-bis(acetyloxido)-2-(4-{[(2-hydroxynaphthalen-1-yl)methylidene]amino}phenyl)-3H,4H-4λ³,2λ⁵-naphtho[1,2-e]1λ³-oxa-3λ⁵-aza-2-cadmacyclohexane-3,3-bis(ylium)-2-yl
null
null
null
InChI=1S/C9H6F2O2/c10-9(11)5-8(12)13-7-4-2-1-3-6(7)9/h1-4H,5H2
AZMLVPLHBDDZFZ-UHFFFAOYSA-N
C1C(=O)OC2=CC=CC=C2C1(F)F
C9H6F2O2
C1C(=O)OC2=CC=CC=C2C1(F)F
4,4-difluoro-3H-chromen-2-one
4,4-difluoro-3,4-dihydro-2H-1-benzopyran-2-one
null
null
null
InChI=1S/C15H22/c1-5-7-12-15(4,6-2)14-10-8-13(3)9-11-14/h6,8-11H,2,5,7,12H2,1,3-4H3/t15-/m0/s1
AZMPCTJBQVEOSD-HNNXBMFYSA-N
CCCC[C@](C)(C=C)C1=CC=C(C=C1)C
C15H22
CCCCC(C)(C=C)C1=CC=C(C=C1)C
1-methyl-4-[(3R)-3-methylhept-1-en-3-yl]benzene
1-methyl-4-[(3R)-3-methylhept-1-en-3-yl]benzene
{"alternativeParents":["CHEMONTID:0004477","CHEMONTID:0002840"],"directParent":"CHEMONTID:0001091","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0001091","substituents":["Toluene","Aromatic hydrocarbon","Cyclic olefin","Unsaturated hy...
null
null
InChI=1S/2C16H16N2O2.2C8H7O.2Co/c2*19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20;2*1-7(9)8-5-3-2-4-6-8;;/h2*1-8,11-12,19-20H,9-10H2;2*2-6H,1H2;;/q;;2*-1;2*+3/p-4
AZMPOUKYLLCSRZ-UHFFFAOYSA-J
O=C([CH2-][Co+3]1234[O-]C5=CC=CC=C5C=[N]1CC[N]2=CC1=CC=CC=C1[O-]3[Co+3]123([CH2-]C(=O)C5=CC=CC=C5)[O-]C5=CC=CC=C5C=[N]1CC[N]2=CC1=CC=CC=C1[O-]43)C1=CC=CC=C1 |c:7,9,12,18,22,24,35,37,43,45,48,54,58,60,68,70,t:5,20,33,41,56,66,(3.89,4.44,;3.89,3.02,;5.12,2.31,;7.67,6.72,;5.03,8.21,;3.49,8.04,;2.72,9.36,;1.18,9.42,;.41,8....
C48H42Co2N4O6
null
null
null
null
null
null
InChI=1S/C9H5N/c1-2-4-9-7-10-6-5-8(9)3-1/h1,3,5-7H
AZMRQMCLDFOCEN-UHFFFAOYSA-N
C1=CC2=C(C=NC=C2)C#C1
C9H5N
C1=CC2=C(C=NC=C2)C#C1
7,8-didehydroisoquinoline
isoquinoline
null
null
null
InChI=1S/C26H29ClF4N4O6Si/c1-6-18(24(37)39-13-42(4,5)14(2)3)41-23-19(8-7-9-33-23)40-20-11-17(16(28)10-15(20)27)34-22(36)12-21(26(29,30)31)35(32)25(34)38/h7-12,14,18H,6,13,32H2,1-5H3
AZMVDZKSGSNQFS-UHFFFAOYSA-N
CCC(OC1=C(OC2=C(Cl)C=C(F)C(=C2)N2C(=O)C=C(N(N)C2=O)C(F)(F)F)C=CC=N1)C(=O)OC[Si](C)(C)C(C)C
C26H29ClF4N4O6Si
null
null
[dimethyl(propan-2-yl)silyl]methyl 2-[(3-{5-[3-amino-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]-2-chloro-4-fluorophenoxy}pyridin-2-yl)oxy]butanoate
null
null
null
InChI=1S/C31H25NO3S/c1-21-15-18-24(19-16-21)36(34,35)32-28-14-8-7-13-26(28)29(30(32)23-10-3-2-4-11-23)27-20-17-22-9-5-6-12-25(22)31(27)33/h2-20,27,31,33H,1H3/t27-,31-/m0/s1
AZMYTWMXDKGAKE-DHIFEGFHSA-N
CC1=CC=C(C=C1)[S](=O)(=O)N1C2=CC=CC=C2C([C@@H]2C=CC3=CC=CC=C3[C@@H]2O)=C1C1=CC=CC=C1
C31H25NO3S
CC1=CC=C(C=C1)S(=O)(=O)N1C2=CC=CC=C2C(C2C=CC3=CC=CC=C3C2O)=C1C1=CC=CC=C1
null
(1R,2S)-2-[1-(4-methylbenzenesulfonyl)-2-phenyl-1H-indol-3-yl]-1,2-dihydronaphthalen-1-ol
null
null
null
InChI=1S/C27H31N5OS/c1-7-20-10-9-11-24(32-27(33)31(6)29-30-32)23(20)16-34-25-13-12-22(14-17(25)3)26-19(5)21(8-2)15-18(4)28-26/h9-15H,7-8,16H2,1-6H3
AZNDDYXUSANKOU-UHFFFAOYSA-N
CCC1=CC(C)=NC(C2=CC(C)=C(SCC3=C(C=CC=C3CC)N3N=NN(C)C3=O)C=C2)=C1C
C27H31N5OS
null
null
1-[3-ethyl-2-({[4-(4-ethyl-3,6-dimethylpyridin-2-yl)-2-methylphenyl]sulfanyl}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H24N8O4S/c1-14-28-21(31(30-14)17-9-7-10-18(35-4)20(17)24-2)22(32)29-23-26-12-15(13-27-23)16-8-5-6-11-19(16)36(33,34)25-3/h5-13,24-25H,1-4H3,(H,26,27,29,32)
AZNGWPMFXWFMLB-UHFFFAOYSA-N
CNC1=C(C=CC=C1OC)N1N=C(C)N=C1C(=O)NC1=NC=C(C=N1)C1=C(C=CC=C1)[S](=O)(=O)NC
C23H24N8O4S
null
null
1-[3-methoxy-2-(methylamino)phenyl]-3-methyl-N-{5-[2-(methylsulfamoyl)phenyl]pyrimidin-2-yl}-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C9H14FN2O14P3/c10-9(4-23-28(19,20)26-29(21,22)25-27(16,17)18)3-5(13)7(24-9)12-2-1-6(14)11-8(12)15/h1-2,5,7,13H,3-4H2,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t5-,7-,9+/m1/s1
AZNIURGGFRKDTE-FKBGGTMYSA-N
O[C@@H]1C[C@@](F)(CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[C@H]1N1C=CC(=O)NC1=O
C9H14FN2O14P3
null
null
({[({[(2R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-fluoro-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
null
null
null
InChI=1S/C15H15BrClFN4O4S/c1-9(23)22(27(25,26)8-16)11-2-3-13(17)14(5-11)20-15(24)21-7-10(18)4-12(21)6-19/h2-3,5,10,12H,4,7-8H2,1H3,(H,20,24)
AZNJCJRQKAMNKK-UHFFFAOYSA-N
CC(=O)N(C1=CC(NC(=O)N2CC(F)CC2C#N)=C(Cl)C=C1)[S](=O)(=O)CBr
C15H15BrClFN4O4S
null
null
N-[5-(N-bromomethanesulfonylacetamido)-2-chlorophenyl]-2-cyano-4-fluoropyrrolidine-1-carboxamide
null
null
null
InChI=1S/C16H14N6O2/c1-10-9-22(21-11(10)2)15-14(5-4-12(6-17)20-15)24-16-18-7-13(23-3)8-19-16/h4-5,7-9H,1-3H3
AZNJNPGYOSWTLG-UHFFFAOYSA-N
COC1=CN=C(OC2=C(N=C(C=C2)C#N)N2C=C(C)C(C)=N2)N=C1
C16H14N6O2
null
null
6-(3,4-dimethyl-1H-pyrazol-1-yl)-5-[(5-methoxypyrimidin-2-yl)oxy]pyridine-2-carbonitrile
null
null
null
InChI=1S/C26H18FN5O3/c1-15-4-3-7-31-24(15)32(14-21-13-29-16(2)35-21)26(34)23(25(31)33)20-9-17(11-28)8-19(10-20)18-5-6-22(27)30-12-18/h3-10,12-13H,14H2,1-2H3
AZNPEGIIJRZECV-UHFFFAOYSA-N
CC1=NC=C(C[N+]2=C3N(C=CC=C3C)C(=O)[C-](C3=CC(=CC(=C3)C#N)C3=CN=C(F)C=C3)C2=O)O1
C26H18FN5O3
CC1=NC=C(C[N+]2=C3N(C=CC=C3C)C(=O)[C-](C3=CC(=CC(=C3)C#N)C3=CN=C(F)C=C3)C2=O)O1
null
3-[3-cyano-5-(6-fluoropyridin-3-yl)phenyl]-9-methyl-1-[(2-methyl-1,3-oxazol-5-yl)methyl]-2,4-dioxo-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide
null
null
null
InChI=1S/C19H32O5/c1-11(2)15(20)8-6-13(4)19(23)14(5)17-9-7-12(3)16(21)10-18(22)24-17/h6,11-12,14-17,20-21H,7-10H2,1-5H3/b13-6+/t12-,14-,15-,16+,17-/m1/s1
AZNPNWIKQRLWQF-MKAXSAOQSA-N
C[C@@H]1CC[C@@H](OC(=O)C[C@@H]1O)[C@@H](C)C(=O)/C(=C/C[C@H](C(C)C)O)/C
C19H32O5
CC1CCC(OC(=O)CC1O)C(C)C(=O)C(=CCC(C(C)C)O)C
(4S,5R,8R)-4-hydroxy-8-[(E,2R,7R)-7-hydroxy-4,8-dimethyl-3-oxonon-4-en-2-yl]-5-methyloxocan-2-one
(4S,5R,8R)-4-hydroxy-8-[(2R,4E,7R)-7-hydroxy-4,8-dimethyl-3-oxonon-4-en-2-yl]-5-methyloxocan-2-one
{"alternativeParents":["CHEMONTID:0003674","CHEMONTID:0001363","CHEMONTID:0000275","CHEMONTID:0001661","CHEMONTID:0000050","CHEMONTID:0000118","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0000124"],"directParent":"CHEMONTID:0001334","intermediateNodes":[...
null
null
InChI=1S/C15H8ClN5O2/c16-13-15-19-18-14(9-5-1-3-7-11(9)21(22)23)20(15)12-8-4-2-6-10(12)17-13/h1-8H
AZNWGWMEPPQYNK-UHFFFAOYSA-N
ClC1=NC2=CC=CC=C2N2C1=NN=C2C1=C(C=CC=C1)[N](=O)=O
C15H8ClN5O2
null
null
4-chloro-1-(2-nitrophenyl)-[1,2,4]triazolo[4,3-a]quinoxaline
null
null
null
InChI=1S/C20H52O2Si6.C4H8O.I.La/c1-21-27(13,14)19(23(3,4)5)25(9,10)17-18-26(11,12)20(24(6,7)8)28(15,16)22-2;1-2-4-5-3-1;;/h17-18H2,1-16H3;1-4H2;;/q-2;;-1;+3
AZNXRKQIMWHRPF-UHFFFAOYSA-N
C[O]1[Si](C)(C)[C-]2([Si](C)(C)C)[Si](C)(C)CC[Si](C)(C)[C-]3([Si](C)(C)C)[Si](C)(C)[O](C)[La+3]123([I-])[O]1CCCC1 |(8.02,5.47,;7.29,4.73,;7.29,3.08,;7.29,2.03,;8.35,3.08,;5.64,3.08,;2.53,2.53,;2.16,1.56,;1.75,3.5,;.87,2.24,;5.05,1.54,;6.03,.98,;5.05,,;3.4,1.54,;2.81,3.08,;2.81,4.73,;1.47,5.5,;1.14,4.58,;4.22,5.55,;1.33...
C24H60ILaO3Si6
C[O]1[Si](C)(C)[C-]2([Si](C)(C)C)[Si](C)(C)CC[Si](C)(C)[C-]3([Si](C)(C)C)[Si](C)(C)[O](C)[La+3]123([I-])[O]1CCCC1
null
[2,3,3,5,5,8,8,10,10,11-decamethyl-4,9-bis(trimethylsilyl)-1-(1λ³-oxolan-1-yl)-2λ³,11λ³-dioxa-3,5,8,10-tetrasila-1-lanthanatricyclo[7.2.0.0¹,⁴]undecane-1,1,1-tris(ylium)-4,9-diuid-1-yl]-λ³-iodanidyl
null
null
null
InChI=1S/C16H24O4/c1-16(2,3)15(19)20-14-8-7-11-12(14)9-10(17)5-4-6-13(11)18/h11-12,14H,4-9H2,1-3H3/t11-,12-,14+/m0/s1
AZNYGPACSAPRCO-WZPAWTPMSA-N
[H][C@]12CC(=O)CCCC(=O)[C@@]1([H])CC[C@H]2OC(=O)C(C)(C)C
C16H24O4
[H]C12CC(=O)CCCC(=O)C1([H])CCC2OC(=O)C(C)(C)C
[(3R,3aS,9aS)-5,9-dioxo-2,3,3a,4,6,7,8,9a-octahydro-1H-cyclopenta[8]annulen-3-yl] 2,2-dimethylpropanoate
(1R,3aS,9aS)-4,8-dioxo-decahydro-1H-cyclopenta[8]annulen-1-yl 2,2-dimethylpropanoate
{"alternativeParents":["CHEMONTID:0003487","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001238","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homopolycyclic compounds","subclass":"CHEMONTID:0001093","substituents":["Cyclic ketone","Ketone...
null
null
InChI=1S/C23H22FN5O2S/c1-5-15-7-8-17(14(3)11-15)22-25-21(13-32-22)31-12-18-16(6-2)19(24)9-10-20(18)29-23(30)28(4)26-27-29/h6-11,13H,2,5,12H2,1,3-4H3
AZOAOUQQNKBXSF-UHFFFAOYSA-N
CCC1=CC(C)=C(C=C1)C1=NC(OCC2=C(C=CC(F)=C2C=C)N2N=NN(C)C2=O)=CS1
C23H22FN5O2S
null
null
1-[3-ethenyl-2-({[2-(4-ethyl-2-methylphenyl)-1,3-thiazol-4-yl]oxy}methyl)-4-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H32OS/c1-4-5-6-7-8-9-10-11-12-13-16(17)14-18-15(2)3/h15H,4-14H2,1-3H3
AZOAZODCGLFJSS-UHFFFAOYSA-N
CCCCCCCCCCCC(=O)CSC(C)C
C16H32OS
CCCCCCCCCCCC(=O)CSC(C)C
1-propan-2-ylsulfanyltridecan-2-one
1-(propan-2-ylsulfanyl)tridecan-2-one
{"alternativeParents":["CHEMONTID:0003260","CHEMONTID:0003862","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000118","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0001831","substituents":["Ketone","Dialkylthioether","S...
null
null
InChI=1S/C46H69N9O14/c1-25(2)21-33(42(64)53-35(46(68)69)23-29-15-9-6-10-16-29)51-40(62)32(18-19-36(59)60)50-43(65)34(22-28-13-7-5-8-14-28)52-44(66)37(26(3)57)55-45(67)38(27(4)58)54-41(63)31(17-11-12-20-47)49-39(61)30(48)24-56/h5-10,13-16,25-27,30-35,37-38,56-58H,11-12,17-24,47-48H2,1-4H3,(H,49,61)(H,50,65)(H,51,62)(H,5...
AZOCINIAVKROBZ-UOYYVWRZSA-N
CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
C46H69N9O14
null
null
(4S)-4-[(2S)-2-[(2S,3R)-2-[(2S,3R)-2-[(2S)-6-amino-2-[(2S)-2-amino-3-hydroxypropanamido]hexanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]-3-phenylpropanamido]-4-{[(1S)-1-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C23H23F4N5O2S/c1-4-6-14-7-5-8-19(32-22(33)31(3)29-30-32)16(14)12-34-20-10-18(24)15(9-17(20)23(25,26)27)21-11-28-13(2)35-21/h5,7-10,21H,4,6,11-12H2,1-3H3
AZOHNBXZEIJMTM-UHFFFAOYSA-N
CCCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C2CN=C(C)S2)C(F)=C1)C(F)(F)F
C23H23F4N5O2S
null
null
1-(2-{[5-fluoro-4-(2-methyl-4,5-dihydro-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenoxy]methyl}-3-propylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H26BrClN2O6S/c1-4-18-12-29-20(13-28(18)25(31)34-14-16-8-6-5-7-9-16)23(35-36(3,32)33)22(24(29)30)21-15(2)10-17(26)11-19(21)27/h5-11,18,20H,4,12-14H2,1-3H3
AZOKNNIAYVLGIJ-UHFFFAOYSA-N
CCC1CN2C(CN1C(=O)OCC1=CC=CC=C1)C(O[S](C)(=O)=O)=C(C2=O)C1=C(C)C=C(Br)C=C1Cl
C25H26BrClN2O6S
CCC1CN2C(CN1C(=O)OCC1=CC=CC=C1)C(OS(C)(=O)=O)=C(C2=O)C1=C(C)C=C(Br)C=C1Cl
null
benzyl 7-(4-bromo-2-chloro-6-methylphenyl)-3-ethyl-8-(methanesulfonyloxy)-6-oxo-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazine-2-carboxylate
null
null
null
InChI=1S/C27H32O5S/c1-5-17-11-12-19(18-8-6-9-20(14-18)33(4,30)31)15-21(17)25-23(28)16-22(26(25)29)27(2,3)24-10-7-13-32-24/h6,8-9,11-12,14-15,22,24,28H,5,7,10,13,16H2,1-4H3
AZOMAURNWRRSDY-UHFFFAOYSA-N
CCC1=C(C=C(C=C1)C1=CC(=CC=C1)[S](C)(=O)=O)C1=C(O)CC(C1=O)C(C)(C)C1CCCO1
C27H32O5S
null
null
2-{4-ethyl-3'-methanesulfonyl-[1,1'-biphenyl]-3-yl}-3-hydroxy-5-[2-(oxolan-2-yl)propan-2-yl]cyclopent-2-en-1-one
null
null
null
InChI=1S/C14H23NOSi/c1-14(2,3)17(5,6)15-11-12-7-9-13(16-4)10-8-12/h7-11H,1-6H3
AZOOFSGHTWGQFY-UHFFFAOYSA-N
COC1=CC=C(C=N[Si](C)(C)C(C)(C)C)C=C1
C14H23NOSi
null
null
(tert-butyldimethylsilyl)[(4-methoxyphenyl)methylidene]amine
null
null
null
InChI=1S/C17H13BrFN3O3/c1-2-5-17(9-20)6-12-11(15(23)25-17)3-4-13(19)14(12)24-16-21-7-10(18)8-22-16/h3-4,7-8H,2,5-6H2,1H3
AZOQZTAPOUOMPF-UHFFFAOYSA-N
CCCC1(CC2=C(OC3=NC=C(Br)C=N3)C(F)=CC=C2C(=O)O1)C#N
C17H13BrFN3O3
null
null
5-[(5-bromopyrimidin-2-yl)oxy]-6-fluoro-1-oxo-3-propyl-3,4-dihydro-1H-2-benzopyran-3-carbonitrile
null
null
null
InChI=1S/C9H11ClNO3PS/c1-3-15(10,16)14-8-4-5-9(11(12)13)7(2)6-8/h4-6H,3H2,1-2H3
AZOREVXPHCSVLS-UHFFFAOYSA-N
CC[P](Cl)(=S)OC1=CC(C)=C(C=C1)[N](=O)=O
C9H11ClNO3PS
CCP(=S)(OC1=CC(=C(C=C1)[N+](=O)[O-])C)Cl
chloro-ethyl-(3-methyl-4-nitrophenoxy)-sulfanylidene-lambda5-phosphane
3-methyl-4-nitrophenyl chloro(ethyl)sulfanylidenephosphinite
{"alternativeparents":["CHEMONTID:0004108","CHEMONTID:0004742","CHEMONTID:0004612","CHEMONTID:0003633","CHEMONTID:0001438","CHEMONTID:0001508","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003609"],"class":"CHEMONTID:0002279","directp...
{"us":1}
null
InChI=1S/C23H26Br2O2/c1-12-8-14(3)18(15(4)9-12)20(26)21(24)23(7,25)22(27)19-16(5)10-13(2)11-17(19)6/h8-11,21H,1-7H3
AZOTVWCVDDZNCF-UHFFFAOYSA-N
CC1=CC(C)=C(C(=O)C(Br)C(C)(Br)C(=O)C2=C(C)C=C(C)C=C2C)C(C)=C1
C23H26Br2O2
null
null
2,3-dibromo-2-methyl-1,4-bis(2,4,6-trimethylphenyl)butane-1,4-dione
null
null
null
InChI=1S/C20H25NO4/c1-4-25-20(22)15-21(13-16-8-6-5-7-9-16)14-17-10-11-18(23-2)19(12-17)24-3/h5-12H,4,13-15H2,1-3H3
AZOWVZIOQFECDR-UHFFFAOYSA-N
CCOC(=O)CN(CC1=CC=CC=C1)CC2=CC(=C(C=C2)OC)OC
C20H25NO4
CCOC(=O)CN(CC1=CC=CC=C1)CC2=CC(=C(C=C2)OC)OC
ethyl 2-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]acetate
ethyl 2-{benzyl[(3,4-dimethoxyphenyl)methyl]amino}acetate
null
{"gb":1}
null
InChI=1S/C25H30Cl2FNS2/c1-4-23(9-5-7-18(2)3)31-25(29-22-15-20(26)14-21(27)16-22)11-12-30-24-10-6-8-19(13-24)17-28/h6,8,10-16,18,23H,4-5,7,9,17H2,1-3H3/b12-11-,29-25?
AZOYZHVAGWOSDG-YJDLIQRASA-N
CCC(CCCC(C)C)SC(\C=C/SC1=CC(CF)=CC=C1)=NC1=CC(Cl)=CC(Cl)=C1
C25H30Cl2FNS2
null
null
(2Z)-N-(3,5-dichlorophenyl)-3-{[3-(fluoromethyl)phenyl]sulfanyl}-1-[(7-methyloctan-3-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C21H27NS/c1-7-15(4)18-9-8-10-19(11-18)17(6)21-16(5)12-22-13-20(21)23-14(2)3/h8-15H,6-7H2,1-5H3
AZPAKJIWXPVFTB-UHFFFAOYSA-N
CCC(C)C1=CC=CC(=C1)C(=C)C1=C(C)C=NC=C1SC(C)C
C21H27NS
null
null
4-{1-[3-(butan-2-yl)phenyl]ethenyl}-3-methyl-5-(propan-2-ylsulfanyl)pyridine
null
null
null
InChI=1S/C15H11Cl2NO2/c16-9-14(19)12-3-1-2-4-13(12)18-15(20)10-5-7-11(17)8-6-10/h1-8H,9H2,(H,18,20)
AZPCVWSXHPXGRM-UHFFFAOYSA-N
ClCC(=O)C1=C(NC(=O)C2=CC=C(Cl)C=C2)C=CC=C1
C15H11Cl2NO2
null
null
4-chloro-N-[2-(2-chloroacetyl)phenyl]benzamide
null
null
null
InChI=1S/C19H16N6O3/c1-28-12-8-6-11(7-9-12)22-17(26)15-16(21-10-20-15)18(27)25-19-23-13-4-2-3-5-14(13)24-19/h2-10H,1H3,(H,20,21)(H,22,26)(H2,23,24,25,27)
AZPDZEWFHXUMRE-UHFFFAOYSA-N
COC1=CC=C(C=C1)NC(=O)C2=C(NC=N2)C(=O)NC3=NC4=CC=CC=C4N3
C19H16N6O3
COC1=CC=C(C=C1)NC(=O)C2=C(NC=N2)C(=O)NC3=NC4=CC=CC=C4N3
5-N-(1H-benzimidazol-2-yl)-4-N-(4-methoxyphenyl)-1H-imidazole-4,5-dicarboxamide
N5-(1H-1,3-benzodiazol-2-yl)-N4-(4-methoxyphenyl)-1H-imidazole-4,5-dicarboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003999","CHEMONTID:0000294","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0004817","CHEMONTID:0002529","CHEMONTID:0000128","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:000...
{"wo":2,"ep":1,"ca":1}
null
InChI=1S/C18H17N3/c1-2-4-17-16(3-1)14(11-13-7-9-19-10-8-13)12-20-18(17)21-15-5-6-15/h1-4,7-10,12,15H,5-6,11H2,(H,20,21)
AZPGKUCSXNCNEZ-UHFFFAOYSA-N
C(C1=CC=NC=C1)C1=CN=C(NC2CC2)C2=C1C=CC=C2
C18H17N3
null
null
N-cyclopropyl-4-[(pyridin-4-yl)methyl]isoquinolin-1-amine
null
null
null
InChI=1S/C25H23N3O4S/c1-3-17-13-26-21(25(31)28(17)19-11-14(2)32-27-19)23(30)20-22(29)15-9-10-16(12-15)24(20)33-18-7-5-4-6-8-18/h4-8,11,13,15-16H,3,9-10,12H2,1-2H3
AZPPAOLDYHALBS-UHFFFAOYSA-N
CCC1=CN=C(C(=O)C2=C(SC3=CC=CC=C3)C3CCC(C3)C2=O)C(=O)N1C1=NOC(C)=C1
C25H23N3O4S
null
null
6-ethyl-1-(5-methyl-1,2-oxazol-3-yl)-3-[4-oxo-2-(phenylsulfanyl)bicyclo[3.2.1]oct-2-ene-3-carbonyl]-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C18H27N3O2S/c1-3-4-5-6-12-21(14-15(2)19)24(22,23)18-9-7-8-16-13-20-11-10-17(16)18/h7-11,13,15H,3-6,12,14,19H2,1-2H3
AZPPDWAHLXMJOJ-UHFFFAOYSA-N
CCCCCCN(CC(C)N)S(=O)(=O)C1=CC=CC2=C1C=CN=C2
C18H27N3O2S
CCCCCCN(CC(C)N)S(=O)(=O)C1=CC=CC2=C1C=CN=C2
N-(2-aminopropyl)-N-hexylisoquinoline-5-sulfonamide
N-(2-aminopropyl)-N-hexylisoquinoline-5-sulfonamide
{"alternativeParents":["CHEMONTID:0000089","CHEMONTID:0001585","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0003137","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002566","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
{"ep":1,"us":1,"wo":2}
null
InChI=1S/C17H20N6O/c1-22(2)17-21-14-15(20-12-7-4-3-5-8-12)18-11-19-16(14)23(17)13-9-6-10-24-13/h3-5,7-8,11,13H,6,9-10H2,1-2H3,(H,18,19,20)
AZPRONKJRWAJFB-UHFFFAOYSA-N
CN(C)C1=NC2=C(NC3=CC=CC=C3)N=CN=C2N1C1CCCO1
C17H20N6O
null
null
N8,N8-dimethyl-9-(oxolan-2-yl)-N6-phenyl-9H-purine-6,8-diamine
null
null
null
InChI=1S/C8H7BrN2O2/c1-10-3-4-5(8(10)13)6(9)11(2)7(4)12/h3H,1-2H3
AZPUXXYHFPQOEG-UHFFFAOYSA-N
CN1C=C2C(=O)N(C)C(Br)=C2C1=O
C8H7BrN2O2
null
null
3-bromo-2,5-dimethyl-1H,2H,4H,5H-pyrrolo[3,4-c]pyrrole-1,4-dione
null
null
null
InChI=1S/C20H23ClFNO2.ClH/c1-5-25-18(24)10-17(23)16-9-14(6-13(4)20(16)22)19-11(2)7-15(21)8-12(19)3;/h6-9,17H,5,10,23H2,1-4H3;1H/t17-;/m0./s1
AZPVPNQOUWPIEC-LMOVPXPDSA-N
Cl.CCOC(=O)C[C@H](N)C1=C(F)C(C)=CC(=C1)C1=C(C)C=C(Cl)C=C1C
C20H24Cl2FNO2
Cl.CCOC(=O)CC(N)C1=C(F)C(C)=CC(=C1)C1=C(C)C=C(Cl)C=C1C
ethyl (3S)-3-amino-3-[5-(4-chloro-2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]propanoate;hydrochloride
ethyl (3S)-3-amino-3-{4'-chloro-4-fluoro-2',5,6'-trimethyl-[1,1'-biphenyl]-3-yl}propanoate hydrochloride
null
null
null
InChI=1S/C24H31F3N2O2/c1-3-19-16(2)22-20(29(19)13-9-7-5-4-6-8-10-14-30)12-11-18-23(22)17(24(25,26)27)15-21(31)28-18/h11-12,15,30H,3-10,13-14H2,1-2H3,(H,28,31)
AZPVYJAZJDKZBB-UHFFFAOYSA-N
CCC1=C(C2=C(N1CCCCCCCCCO)C=CC3=C2C(=CC(=O)N3)C(F)(F)F)C
C24H31F3N2O2
CCC1=C(C2=C(N1CCCCCCCCCO)C=CC3=C2C(=CC(=O)N3)C(F)(F)F)C
2-ethyl-3-(9-hydroxynonyl)-1-methyl-9-(trifluoromethyl)-6H-pyrrolo[3,2-f]quinolin-7-one
2-ethyl-3-(9-hydroxynonyl)-1-methyl-9-(trifluoromethyl)-3H,6H,7H-pyrrolo[3,2-f]quinolin-7-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001716","CHEMONTID:0004529","CHEMONTID:0001715","CHEMONTID:0004197","CHEMONTID:0001160","CHEMONTID:0002257","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0002460","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0000286","CHEMONTID:000...
{"us":1}
null
InChI=1S/C14H13NO5/c1-20-14(19)8-2-3-11-9(6-8)10(7-15-11)12(16)4-5-13(17)18/h2-3,6-7,15H,4-5H2,1H3,(H,17,18)
AZPWHWHTEWIZKC-UHFFFAOYSA-N
COC(=O)C1=CC2=C(C=C1)NC=C2C(=O)CCC(=O)O
C14H13NO5
COC(=O)C1=CC2=C(C=C1)NC=C2C(=O)CCC(=O)O
4-(5-methoxycarbonyl-1H-indol-3-yl)-4-oxobutanoic acid
4-[5-(methoxycarbonyl)-1H-indol-3-yl]-4-oxobutanoic acid
{"alternativeParents":["CHEMONTID:0002497","CHEMONTID:0001115","CHEMONTID:0003671","CHEMONTID:0002257","CHEMONTID:0002448","CHEMONTID:0003890","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
{"us":1}
null
InChI=1S/C21H26N4O6S/c1-32(29,30)12-11-18(19(26)24-28)25-14-23-21(22,20(25)27)16-9-7-15(8-10-16)13-31-17-5-3-2-4-6-17/h2-10,18,23,28H,11-14,22H2,1H3,(H,24,26)/t18-,21?/m1/s1
AZQBRCWAKYIBCF-ITUIMRKVSA-N
C[S](=O)(=O)CC[C@@H](N1CNC(N)(C1=O)C1=CC=C(COC2=CC=CC=C2)C=C1)C(=O)NO
C21H26N4O6S
CS(=O)(=O)CCC(N1CNC(N)(C1=O)C1=CC=C(COC2=CC=CC=C2)C=C1)C(=O)NO
null
(2R)-2-{4-amino-5-oxo-4-[4-(phenoxymethyl)phenyl]imidazolidin-1-yl}-N-hydroxy-4-methanesulfonylbutanamide
null
null
null
InChI=1S/C11H20OS2/c1-10(2)6-5-7-11(3,4)8(10)12-9(13)14/h8H,5-7H2,1-4H3,(H,13,14)
AZQBTRGIXXLJSR-UHFFFAOYSA-N
CC1(C)CCCC(C)(C)C1OC(S)=S
C11H20OS2
CC1(C)CCCC(C)(C)C1OC(S)=S
null
2,2,6,6-tetramethylcyclohexyl sulfanylmethanethioate
null
null
null
InChI=1S/C20H17F5N4O3/c1-8-4-10(31-18(24)25)7-27-15(8)16(30)28-9-2-3-13(21)11(5-9)20(17(22)23)12-6-14(12)32-19(26)29-20/h2-5,7,12,14,17-18H,6H2,1H3,(H2,26,29)(H,28,30)/t12-,14+,20+/m0/s1
AZQBTXGCOVMMKB-KBARZSOFSA-N
CC1=CC(=CN=C1C(=O)NC2=CC(=C(C=C2)F)[C@@]3([C@H]4C[C@H]4OC(=N3)N)C(F)F)OC(F)F
C20H17F5N4O3
Cc1cc(OC(F)F)cnc1C(=O)Nc1ccc(F)c([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1
N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide
N-{3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001326","CHEMONTID:0004817","CHEMONTID:0001340","CHEMONTID:0001100","CHEMONTID:0004152","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0001231","CHEMONTID:0003633","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0003152","CHEMONTID:000...
{"us":4}
null
InChI=1S/C8H10N6O/c9-3-4(10)6(12)8-7(5(3)11)13-1-2-14(8)15/h1-2H,9-12H2
AZQCGZONDZSKGI-UHFFFAOYSA-N
NC1=C(N)C2=C(C(N)=C1N)[N](=O)=CC=N2
C8H10N6O
null
null
5,6,7,8-tetraamino-1λ⁵-quinoxalin-1-one
null
{"us":1}
null
InChI=1S/C26H24F4N6O2/c1-14-23(16-8-9-16)24(27)31-35(14)17-10-11-22(20(12-17)26(28,29)30)38-13-19-18(15-6-7-15)4-3-5-21(19)36-25(37)34(2)32-33-36/h3-5,10-12,15-16H,6-9,13H2,1-2H3
AZQCZOXSSZQCCF-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)N2N=C(F)C(C3CC3)=C2C)C(F)(F)F)C(=CC=C1)C1CC1
C26H24F4N6O2
null
null
1-(3-cyclopropyl-2-{[4-(4-cyclopropyl-3-fluoro-5-methyl-1H-pyrazol-1-yl)-2-(trifluoromethyl)phenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H31NO4/c1-22(2,3)20(25)27-17-13-8-7-12-16-24(21(26)28-23(4,5)6)18-19-14-10-9-11-15-19/h7,9-12,14-15H,16-18H2,1-6H3/b12-7+
AZQDQLOSDYZAMC-KPKJPENVSA-N
CC(C)(C)OC(=O)N(C\C=C\C#CCOC(=O)C(C)(C)C)CC1=CC=CC=C1
C23H31NO4
null
null
(4E)-6-{benzyl[(tert-butoxy)carbonyl]amino}hex-4-en-2-yn-1-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C25H24Cl2N4O3S/c1-5-8-16-9-7-10-20(31-25(32)30(4)28-29-31)18(16)14-34-21-11-15(3)17(12-19(21)26)23-13-22(33-6-2)24(27)35-23/h5,7-13H,6,14H2,1-4H3
AZQHTZTUQLGBDE-UHFFFAOYSA-N
CCOC1=C(Cl)SC(=C1)C1=CC(Cl)=C(OCC2=C(C=CC=C2C=CC)N2N=NN(C)C2=O)C=C1C
C25H24Cl2N4O3S
null
null
1-(2-{[2-chloro-4-(5-chloro-4-ethoxythiophen-2-yl)-5-methylphenoxy]methyl}-3-(prop-1-en-1-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H24N6O4S/c1-7-20(8-2)15(22)21-9-16-14(18-21)26(23,24)12-11(10(3)4)13(25-6)19(5)17-12/h9-10H,7-8H2,1-6H3
AZQKLLFYGATSNN-UHFFFAOYSA-N
CCN(CC)C(=O)N1C=NC(=N1)[S](=O)(=O)C1=NN(C)C(OC)=C1C(C)C
C15H24N6O4S
null
null
N,N-diethyl-3-{[5-methoxy-1-methyl-4-(propan-2-yl)-1H-pyrazol-3-yl]sulfonyl}-1H-1,2,4-triazole-1-carboxamide
null
null
null
InChI=1S/C22H22F3NO2/c1-2-3-4-22(27)28-12-11-18(15-5-8-17(23)9-6-15)19(14-26)16-7-10-20(24)21(25)13-16/h5-10,13,18-19H,2-4,11-12H2,1H3/t18-,19+/m1/s1
AZQOKXXFESIIOX-QINVSXPYSA-N
CCCCC(=O)OCC[C@@H]([C@@H](C#N)C1=CC(F)=C(F)C=C1)C1=CC=C(F)C=C1
C22H22F3NO2
null
null
(3S,4R)-4-cyano-4-(3,4-difluorophenyl)-3-(4-fluorophenyl)butyl pentanoate
null
null
null
InChI=1S/C27H40O8/c1-15(28)33-14-23(35-17(3)30)27(32)11-9-21-20-7-6-18-12-19(34-16(2)29)8-10-25(18,4)24(20)22(31)13-26(21,27)5/h18-21,23-24,32H,6-14H2,1-5H3/t18?,19-,20+,21+,23+,24-,25+,26+,27+/m1/s1
AZQXUKYKNURJJT-OPMZMPIUSA-N
[H][C@@]12CC[C@](O)([C@H](COC(C)=O)OC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2([H])C[C@@H](CC[C@]12C)OC(C)=O
C27H40O8
null
null
(1S)-1-[(1R,3aS,3bS,7R,9aS,9bS,11aS)-7-(acetyloxy)-1-hydroxy-9a,11a-dimethyl-10-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-(acetyloxy)ethyl acetate
null
null
null
InChI=1S/C16H11ClF4N4O/c1-8-3-4-10(6-22-8)13-9(2)24-15(18)25(13)14-12(17)5-11(7-23-14)26-16(19,20)21/h3-7H,1-2H3
AZQZGLIKYVNAKV-UHFFFAOYSA-N
CC1=C(N(C(F)=N1)C1=C(Cl)C=C(OC(F)(F)F)C=N1)C1=CN=C(C)C=C1
C16H11ClF4N4O
null
null
3-chloro-2-[2-fluoro-4-methyl-5-(6-methylpyridin-3-yl)-1H-imidazol-1-yl]-5-(trifluoromethoxy)pyridine
null
null
null
InChI=1S/C19H13F5N4O2S/c1-27-12-8-10(30-19(22,23)24)3-4-11(12)16(29)14(26-27)15-18(31-2)28-6-5-9(17(20)21)7-13(28)25-15/h3-8,17H,1-2H3
AZRAGTJKOMNXIN-UHFFFAOYSA-N
CSC1=C(N=C2C=C(C=CN12)C(F)F)C1=NN(C)C2=CC(OC(F)(F)F)=CC=C2C1=O
C19H13F5N4O2S
null
null
3-[7-(difluoromethyl)-3-(methylsulfanyl)imidazo[1,2-a]pyridin-2-yl]-1-methyl-7-(trifluoromethoxy)-1,4-dihydrocinnolin-4-one
null
null
null
InChI=1S/C28H25ClN8O2S/c1-3-36(4-2)16-23-32-10-11-37(23)20-9-8-17(21(29)14-20)13-22(38)26-25(33-24(15-30)40-26)18-6-5-7-19(12-18)27-34-35-28(31)39-27/h5-12,14H,3-4,13,16H2,1-2H3,(H2,31,35)
AZRFPSCIRGGJLK-UHFFFAOYSA-N
CCN(CC)CC1=NC=CN1C1=CC(Cl)=C(CC(=O)C2=C(N=C(S2)C#N)C2=CC(=CC=C2)C2=NN=C(N)O2)C=C1
C28H25ClN8O2S
null
null
4-[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-5-[2-(2-chloro-4-{2-[(diethylamino)methyl]-1H-imidazol-1-yl}phenyl)acetyl]-1,3-thiazole-2-carbonitrile
null
null
null
InChI=1S/C19H20F3NO2/c1-3-18(2,15-9-11-23-12-10-15)16(13-19(20,21)22)25-17(24)14-7-5-4-6-8-14/h4-12,16H,3,13H2,1-2H3/t16-,18+/m1/s1
AZRFZYISVAHWTK-PWQNQZOASA-N
CC[C@](C)([C@@H](CC(F)(F)F)OC(=O)C1=CC=CC=C1)C1=CC=NC=C1
C19H20F3NO2
CCC(C)(C(CC(F)(F)F)OC(=O)C1=CC=CC=C1)C1=CC=NC=C1
null
(3R,4S)-1,1,1-trifluoro-4-methyl-4-(pyridin-4-yl)hexan-3-yl benzoate
null
null
null
InChI=1S/C26H24N2S2/c1-19(21-9-5-3-6-10-21)27-17-23-13-15-25(29-23)26-16-14-24(30-26)18-28-20(2)22-11-7-4-8-12-22/h3-20H,1-2H3/b27-17+,28-18+/t19-,20-/m0/s1
AZRHBWPDGBSPOQ-CAXHMGJHSA-N
C[C@H](\N=C\C1=CC=C(S1)C1=CC=C(S1)\C=N\[C@@H](C)C1=CC=CC=C1)C1=CC=CC=C1
C26H24N2S2
CC(N=CC1=CC=C(S1)C1=CC=C(S1)C=NC(C)C1=CC=CC=C1)C1=CC=CC=C1
null
(E)-[(1S)-1-phenylethyl]({5'-[(1E)-{[(1S)-1-phenylethyl]imino}methyl]-[2,2'-bithiophen]-5-yl}methylidene)amine
null
null
null
InChI=1S/C31H31FN12S/c1-3-41(2)15-22-7-4-5-10-24(22)20-11-12-27(25(32)14-20)42-17-28-29(34-18-42)26(16-43-19-35-39-40-43)38-44(28)23-9-6-8-21(13-23)30-36-37-31(33)45-30/h4-14,19,34H,3,15-18H2,1-2H3,(H2,33,37)
AZRIBEGDZUUNPG-UHFFFAOYSA-N
CCN(C)CC1=C(C=CC=C1)C1=CC(F)=C(C=C1)N1CNC2=C(C1)N(N=C2CN1C=NN=N1)C1=CC(=CC=C1)C1=NN=C(N)S1
C31H31FN12S
null
null
5-{3-[6-(2'-{[ethyl(methyl)amino]methyl}-3-fluoro-[1,1'-biphenyl]-4-yl)-3-[(1H-1,2,3,4-tetrazol-1-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-d]pyrimidin-1-yl]phenyl}-1,3,4-thiadiazol-2-amine
null
null
null
InChI=1S/C14H18N6O4S/c15-12(22)10-4-25-6-20(10)14(24)9(1-7-3-16-5-17-7)19-13(23)8-2-11(21)18-8/h3,5,8-10H,1-2,4,6H2,(H2,15,22)(H,16,17)(H,18,21)(H,19,23)/t8-,9-,10-/m0/s1
AZRJKFMGLMDPBU-GUBZILKMSA-N
NC(=O)[C@@H]1CSCN1C(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CC(=O)N1
C14H18N6O4S
NC(=O)C1CSCN1C(=O)C(CC1=CN=CN1)NC(=O)C1CC(=O)N1
null
(4R)-3-[(2S)-3-(1H-imidazol-5-yl)-2-{[(2S)-4-oxoazetidin-2-yl]formamido}propanoyl]-1,3-thiazolidine-4-carboxamide
null
null
null
InChI=1S/C20H25FN4O5/c1-11(17(26)29-5)30-18(27)15-12(20(2,3)4)10-13(21)16(22-15)25-19(28)24-9-7-6-8-14(24)23-25/h10-11H,6-9H2,1-5H3
AZRJUUHOIBGVLX-UHFFFAOYSA-N
COC(=O)C(C)OC(=O)C1=NC(N2N=C3CCCCN3C2=O)=C(F)C=C1C(C)(C)C
C20H25FN4O5
null
null
methyl 2-(3-tert-butyl-5-fluoro-6-{3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}pyridine-2-carbonyloxy)propanoate
null
null
null
InChI=1S/C9H18N2O/c1-2-7-10-9(12)11-8-5-3-4-6-8/h8H,2-7H2,1H3,(H2,10,11,12)
AZRLFUBEEJRTEB-UHFFFAOYSA-N
CCCNC(=O)NC1CCCC1
C9H18N2O
CCCNC(=O)NC1CCCC1
1-cyclopentyl-3-propylurea
1-cyclopentyl-3-propylurea
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Urea","Organic nitrogen compound","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Carbonyl group","Aliphat...
{"ep":4,"ca":2,"us":1}
null
InChI=1S/C20H17NO3/c1-23-18-10-6-5-7-16(18)11-12-20(22,17-8-3-2-4-9-17)19(13-21)14-24-15-19/h2-10,22H,14-15H2,1H3
AZRMNSQFLJUTPL-UHFFFAOYSA-N
COC1=C(C=CC=C1)C#CC(O)(C1=CC=CC=C1)C1(COC1)C#N
C20H17NO3
null
null
3-[1-hydroxy-3-(2-methoxyphenyl)-1-phenylprop-2-yn-1-yl]oxetane-3-carbonitrile
null
null
null
InChI=1S/C13H12BrIN2O/c1-6-7(5-16)10-11(8(14)9(6)15)18-12(17-10)13(2,3)4/h1-4H3
AZRMUFYCBHDLLU-UHFFFAOYSA-N
CC1=C(I)C(Br)=C2OC(=NC2=C1C#N)C(C)(C)C
C13H12BrIN2O
CC1=C(C2=C(C(=C1I)Br)OC(=N2)C(C)(C)C)C#N
7-bromo-2-tert-butyl-6-iodo-5-methyl-1,3-benzoxazole-4-carbonitrile
7-bromo-2-tert-butyl-6-iodo-5-methyl-1,3-benzoxazole-4-carbonitrile
null
{"ep":1,"us":2}
null
InChI=1S/C29H31N5O3/c1-18-12-20(21-6-8-24-22(13-21)14-30-32(24)2)5-7-23(18)26-31-29(9-10-29)28(36)34(26)17-19-15-33(16-19)27(35)25-4-3-11-37-25/h5-8,12-14,19,25H,3-4,9-11,15-17H2,1-2H3
AZRPHNGJUIHMDW-UHFFFAOYSA-N
CN1N=CC2=CC(=CC=C12)C1=CC(C)=C(C=C1)C1=NC2(CC2)C(=O)N1CC1CN(C1)C(=O)C1CCCO1
C29H31N5O3
CN1N=CC2=CC(=CC=C12)C1=CC(C)=C(C=C1)C1=NC2(CC2)C(=O)N1CC1CN(C1)C(=O)C1CCCO1
5-[2-methyl-4-(1-methylindazol-5-yl)phenyl]-6-[[1-(oxolane-2-carbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
5-[2-methyl-4-(1-methyl-1H-indazol-5-yl)phenyl]-6-{[1-(oxolane-2-carbonyl)azetidin-3-yl]methyl}-4,6-diazaspiro[2.4]hept-4-en-7-one
null
{"us":1}
null
InChI=1S/C13H20N4O4/c1-10-8-12(16(20-2)4-6-18)15-13(11(10)9-14)17(21-3)5-7-19/h8,18-19H,4-7H2,1-3H3
AZRQTIXPZIXBIX-UHFFFAOYSA-N
CON(CCO)C1=NC(N(CCO)OC)=C(C#N)C(C)=C1
C13H20N4O4
null
null
2,6-bis[(2-hydroxyethyl)(methoxy)amino]-4-methylpyridine-3-carbonitrile
null
null
null
InChI=1S/C17H30NO2.HI/c1-9-11-19-14-18(8,15-20-12-10-2)17(6,7)13-16(3,4)5;/h1-2H,11-15H2,3-8H3;1H/q+1;/p-1
AZRRNNLEELBLEW-UHFFFAOYSA-M
[I-].CC(C)(C)CC(C)(C)[N+](C)(COCC#C)COCC#C
C17H30INO2
null
null
methylbis[(prop-2-yn-1-yloxy)methyl](2,4,4-trimethylpentan-2-yl)azanium iodide
null
null
null
InChI=1S/C25H33ClN4O6/c1-25(2,3)35-23(33)28-14-15-29-20(16-28)21(31)30(22(29)32)36-24(34)27-12-10-18(11-13-27)5-4-17-6-8-19(26)9-7-17/h6-9,18,20H,4-5,10-16H2,1-3H3/t20-/m0/s1
AZRWYMZCYCWVSN-FQEVSTJZSA-N
[H][C@@]12CN(CCN1C(=O)N(OC(=O)N1CCC(CCC3=CC=C(Cl)C=C3)CC1)C2=O)C(=O)OC(C)(C)C
C25H33ClN4O6
CC(C)(C)OC(=O)N1CCN2C(C1)C(=O)N(C2=O)OC(=O)N3CCC(CC3)CCC4=CC=C(C=C4)Cl
tert-butyl (8aS)-2-[4-[2-(4-chlorophenyl)ethyl]piperidine-1-carbonyl]oxy-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
(8aS)-7-[(tert-butoxy)carbonyl]-1,3-dioxo-octahydroimidazo[1,5-a]pyrazin-2-yl 4-[2-(4-chlorophenyl)ethyl]piperidine-1-carboxylate
null
{"wo":1}
null
InChI=1S/C24H25F3N6O2S/c1-5-14-8-7-9-18(33-24(34)32(4)29-30-33)17(14)13-36-19-11-10-16(12-15(19)6-2)20-21(35-23(26)27)22(25)28-31(20)3/h7-12,23H,5-6,13H2,1-4H3
AZSGNGPDKLYCQJ-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1CSC1=C(CC)C=C(C=C1)C1=C(OC(F)F)C(F)=NN1C
C24H25F3N6O2S
CCC1=CC=CC(N2N=NN(C)C2=O)=C1CSC1=C(CC)C=C(C=C1)C1=C(OC(F)F)C(F)=NN1C
null
1-{2-[({4-[4-(difluoromethoxy)-3-fluoro-1-methyl-1H-pyrazol-5-yl]-2-ethylphenyl}sulfanyl)methyl]-3-ethylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C42H68N12O12/c1-20(2)14-26(43)41(64)54-13-9-11-31(54)38(61)52-33(24(7)55)39(62)51-29(17-32(44)56)36(59)49-27(15-21(3)4)34(57)47-22(5)40(63)53-12-8-10-30(53)37(60)50-28(16-25-18-45-19-46-25)35(58)48-23(6)42(65)66/h18-24,26-31,33,55H,8-17,43H2,1-7H3,(H2,44,56)(H,45,46)(H,47,57)(H,48,58)(H,49,59)(H,50,60)(H,51,62...
AZSJQQQKMCZQLT-DQDVMPSWSA-N
CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](C)C(O)=O
C42H68N12O12
null
null
(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-{[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanamido]-3-carbamoylpropanamido]-4-methylpentanamido]propanoyl]pyrrolidin-2-yl]formamido}-3-(1H-imidazol-5-yl)propanamido]propanoic acid
null
null
null
InChI=1S/C18H18F5NO3S2/c1-11(2)27-14-8-24-9-15(29(3,25)26)16(14)18(22,23)12-4-6-13(7-5-12)28-10-17(19,20)21/h4-9,11H,10H2,1-3H3
AZSJVRRPPNDUSK-UHFFFAOYSA-N
CC(C)OC1=CN=CC(=C1C(F)(F)C1=CC=C(SCC(F)(F)F)C=C1)[S](C)(=O)=O
C18H18F5NO3S2
null
null
4-[difluoro({4-[(2,2,2-trifluoroethyl)sulfanyl]phenyl})methyl]-3-methanesulfonyl-5-(propan-2-yloxy)pyridine
null
null
null
InChI=1S/C22H17ClFN3O3/c1-4-11-29-22-19(23)21(26-27(22)3)16-9-10-18(14(2)20(16)24)30-12-15-7-5-6-8-17(15)25-13-28/h1,5-10H,11-12H2,2-3H3
AZSPQIACLGHRCF-UHFFFAOYSA-N
CN1N=C(C(Cl)=C1OCC#C)C1=C(F)C(C)=C(OCC2=C(C=CC=C2)N=C=O)C=C1
C22H17ClFN3O3
null
null
4-chloro-3-{2-fluoro-4-[(2-isocyanatophenyl)methoxy]-3-methylphenyl}-1-methyl-5-(prop-2-yn-1-yloxy)-1H-pyrazole
null
null
null
InChI=1S/C19H17BrF3N7O3S/c1-10-4-3-5-14(30-18(31)29(2)27-28-30)12(10)9-32-17(33-19(21,22)23)26-25-15(11-6-7-11)16-13(20)8-24-34-16/h3-5,8,11H,6-7,9H2,1-2H3
AZSSTGAACOVTLP-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC(OC(F)(F)F)=NN=C(C2CC2)C2=C(Br)C=NS2)C(C)=CC=C1
C19H17BrF3N7O3S
null
null
1-{2-[({2-[(4-bromo-1,2-thiazol-5-yl)(cyclopropyl)methylidene]hydrazin-1-ylidene}(trifluoromethoxy)methoxy)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C33H27N3O2S/c1-23-18-20-26(21-19-23)39(37,38)36(22-24-10-3-2-4-11-24)33-31(32(34)29-15-7-8-17-30(29)35-33)28-16-9-13-25-12-5-6-14-27(25)28/h2-21H,22H2,1H3,(H2,34,35)
AZSWJOWBKSOGMV-UHFFFAOYSA-N
CC1=CC=C(C=C1)[S](=O)(=O)N(CC1=CC=CC=C1)C1=NC2=C(C=CC=C2)C(N)=C1C1=CC=CC2=C1C=CC=C2
C33H27N3O2S
null
null
N-[4-amino-3-(naphthalen-1-yl)quinolin-2-yl]-N-benzyl-4-methylbenzene-1-sulfonamide
null
null
null
InChI=1S/C16H13BrClN5O3S/c1-3-27-15-13(20-16-19-12(18)11(17)8-22(15)16)21(2)14(24)9-5-4-6-10(7-9)23(25)26/h4-8H,3H2,1-2H3
AZSXFJMKZVUENV-UHFFFAOYSA-N
CCSC1=C(N=C2N=C(Cl)C(Br)=CN12)N(C)C(=O)C1=CC(=CC=C1)[N](=O)=O
C16H13BrClN5O3S
null
null
N-[6-bromo-7-chloro-3-(ethylsulfanyl)imidazo[1,2-a]pyrimidin-2-yl]-N-methyl-3-nitrobenzamide
null
null
null
InChI=1S/C46H66N2O12/c1-26-13-12-16-32-25-54-42-39(49)29(4)21-35(46(32,42)52)43(50)56-34-22-33(58-45(24-34)20-19-28(3)41(59-45)31-14-10-9-11-15-31)18-17-27(2)40(26)57-37-23-36(53-8)38(30(5)55-37)47-60-44(51)48(6)7/h12-13,16-17,19-21,26,28,30-31,33-37,39-42,49,52H,9-11,14-15,18,22-25H2,1-8H3/b13-12+,27-17+,32-16+,47-38+...
AZSXVLBHHCMOOS-ASRGTYBJSA-N
[H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@@]4([H])C[C@H](OC)\C(=N\OC(=O)N(C)C)[C@H](C)O4)\C(C)=C\C[C@]4([H])C[C@@]([H])(C[C@@]5(O[C@H](C6CCCCC6)[C@@H](C)C=C5)O4)OC(=O)[C@]([H])(C=C(C)[C@H]1O)[C@@]23O
C46H66N2O12
null
null
[(2S,3E,4S,6R)-6-[(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-cyclohexyl-21',24'-dihydroxy-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-oneoxy]-4-methoxy-2-methyloxan-3-ylidene]amino N,N-dimethylcarbamat...
null
null
null
InChI=1S/C25H17N5O4/c26-12-19-10-20(15-29-24(19)14-28)23(13-27)22(18-6-8-21(9-7-18)30(32)33)11-25(31)34-16-17-4-2-1-3-5-17/h1-10,15,22-23H,11,16H2/t22-,23-/m1/s1
AZTBQBGRSXTZDU-DHIUTWEWSA-N
O=C(C[C@@H]([C@H](C#N)C1=CN=C(C#N)C(=C1)C#N)C1=CC=C(C=C1)[N](=O)=O)OCC1=CC=CC=C1
C25H17N5O4
null
null
benzyl (3S,4S)-4-cyano-4-(5,6-dicyanopyridin-3-yl)-3-(4-nitrophenyl)butanoate
null
null
null
InChI=1S/C15H12OS/c1-2-6-12(7-3-1)11-17-15-10-16-14-9-5-4-8-13(14)15/h1-10H,11H2
AZTCFSSJAZINIW-UHFFFAOYSA-N
C(SC1=COC2=CC=CC=C12)C1=CC=CC=C1
C15H12OS
C1=CC=C(C=C1)CSC2=COC3=CC=CC=C32
3-benzylsulfanyl-1-benzofuran
3-(benzylsulfanyl)-1-benzofuran
{"alternativeParents":["CHEMONTID:0003863","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0003260","CHEMONTID:0004140","CHEMONTID:0000323","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000301","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic ...
null
null
InChI=1S/C19H15Br2F3N4O/c1-11(26-18(29)17-14(19(22,23)24)3-2-7-25-17)9-12-4-5-13(10-15(12)20)28-8-6-16(21)27-28/h2-8,10-11H,9H2,1H3,(H,26,29)
AZTFRKISQAXUHC-UHFFFAOYSA-N
CC(CC1=C(Br)C=C(C=C1)N1C=CC(Br)=N1)NC(=O)C1=C(C=CC=N1)C(F)(F)F
C19H15Br2F3N4O
null
null
N-{1-[2-bromo-4-(3-bromo-1H-pyrazol-1-yl)phenyl]propan-2-yl}-3-(trifluoromethyl)pyridine-2-carboxamide
null
null
null
InChI=1S/C132H214N36O35S3/c1-68(2)53-88(158-109(180)74(12)147-126(197)97(67-205)165-118(189)85(41-44-107(178)179)156-125(196)94(60-101(138)171)149-102(172)61-136)120(191)162-92(58-76-29-16-15-17-30-76)123(194)155-84(40-43-106(176)177)117(188)157-86(45-52-206-14)113(184)146-73(11)110(181)159-93(59-77-62-142-79-32-19-18-...
AZTFZDTXUYTGGI-UGDLVGSNSA-N
CSCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)...
C132H214N36O35S3
null
null
(2S)-6-amino-2-{2-[(2R)-2-{2-[(2S,3R)-2-{[(2S)-1-{2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-3-carbamoylpropanamido]-4-carboxybutanamido]-3-sulfanylpropanamido]propanamido]-...
null
null
null
InChI=1S/C12H10F3NO4S2/c1-2-22(18,19)6-9(17)11-16-8-5-7(21-12(13,14)15)3-4-10(8)20-11/h3-5H,2,6H2,1H3
AZTHPYBWXZHOKQ-UHFFFAOYSA-N
CCS(=O)(=O)CC(=O)C1=NC2=C(O1)C=CC(=C2)SC(F)(F)F
C12H10F3NO4S2
CCS(=O)(=O)CC(=O)C1=NC2=C(O1)C=CC(=C2)SC(F)(F)F
2-ethylsulfonyl-1-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]ethanone
2-(ethanesulfonyl)-1-{5-[(trifluoromethyl)sulfanyl]-1,3-benzoxazol-2-yl}ethan-1-one
null
null
null
InChI=1S/C30H48O7/c1-26-11-16-10-18(33)23-28(3,13-20(35)25(37)30(23,5)15-32)17(16)6-7-21(26)27(2)9-8-22(36)29(4,14-31)24(27)19(34)12-26/h10,17,19-25,31-32,34-37H,6-9,11-15H2,1-5H3/t17-,19-,20+,21-,22+,23+,24+,25+,26+,27+,28+,29-,30+/m0/s1
AZTISYAHIYOMCH-USSCBOQGSA-N
[H][C@]12CC[C@@]3([H])[C@@](C)(C[C@H](O)[C@@]4([H])[C@@](C)(CO)[C@H](O)CC[C@]34C)CC1=CC(=O)[C@@]1([H])[C@@](C)(CO)[C@H](O)[C@H](O)C[C@]21C
C30H48O7
[H]C12CCC3([H])C(C)(CC(O)C4([H])C(C)(CO)C(O)CCC34C)CC1=CC(=O)C1([H])C(C)(CO)C(O)C(O)CC21C
null
(1R,6R,7S,8S,9R,11R,12S,15S,16R,19R,20S,21R,22S)-8,9,19,22-tetrahydroxy-7,20-bis(hydroxymethyl)-1,7,11,16,20-pentamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-3-en-5-one
null
null
null
InChI=1S/C24H28N4O4/c1-15-9-10-17(13-16(15)2)23-26-14-18(22(31)21-19(29)7-6-8-20(21)30)24(32)28(23)12-5-3-4-11-27-25/h9-11,13-14,29H,3-8,12,25H2,1-2H3
AZTIXBOZRZAHOY-UHFFFAOYSA-N
CC1=C(C)C=C(C=C1)C1=NC=C(C(=O)C2=C(O)CCCC2=O)C(=O)N1CCCCC=NN
C24H28N4O4
null
null
2-(3,4-dimethylphenyl)-3-(5-hydrazinylidenepentyl)-5-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C56H34N4/c1-3-25-45-39(19-1)47-33-48-40-20-2-4-26-46(40)56(36-16-14-18-38(32-36)60-53-29-11-7-23-43(53)44-24-8-12-30-54(44)60)58-50(48)34-49(47)57-55(45)35-15-13-17-37(31-35)59-51-27-9-5-21-41(51)42-22-6-10-28-52(42)59/h1-34H
AZTJJTRHGTVZDU-UHFFFAOYSA-N
C1=CC=C2C(=C1)N(C1=CC=CC=C21)C1=CC(=CC=C1)C1=C2C=CC=CC2=C2C=C3C(=CC2=N1)N=C(C1=CC(=CC=C1)N1C2=CC=CC=C2C2=CC=CC=C12)C1=CC=CC=C31
C56H34N4
null
null
9-(3-{9-[3-(9H-carbazol-9-yl)phenyl]isoquinolino[4,3-b]phenanthridin-5-yl}phenyl)-9H-carbazole
null
null
null
InChI=1S/C16H28ClN2O2P/c1-7-16(20,8-2)15(13-9-11-14(17)12-10-13)22(21,18(3)4)19(5)6/h9-12,15,20H,7-8H2,1-6H3
AZTKPQOZGCLGLF-UHFFFAOYSA-N
CCC(O)(CC)C(C1=CC=C(Cl)C=C1)[P](=O)(N(C)C)N(C)C
C16H28ClN2O2P
CCC(O)(CC)C(C1=CC=C(Cl)C=C1)P(=O)(N(C)C)N(C)C
null
3-{[bis(dimethylamino)phosphoryl](4-chlorophenyl)methyl}pentan-3-ol
null
null
null