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VUY

VUY
Name:	3-[(1~{S},2~{S},5~{R})-2-carboxy-6-thia-3-azabicyclo[3.2.0]heptan-1-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
Formula:	C9 H17 B N O5 S
SMILES:	O=C(O)C1NCC2SCC12CCC[B-](O)(O)O
InChi:	InChI=1S/C9H17BNO5S/c12-8(13)7-9(2-1-3-10(14,15)16)5-17-6(9)4-11-7/h6-7,11,14-16H,1-5H2,(H,12,13)/q-1/t6-,7+,9-/m0/s1
Definition date:	2020-09-16
Last modified:	2021-12-01
Release date:	2021-10-06
Identifier:	{3-[(1S,2S,5R)-2-carboxy-6-thia-3-azabicyclo[3.2.0]heptan-1-yl]propyl}(trihydroxido)borate(1-)

VV1

VV1
Name:	3-[(1~{S},2~{S},5~{R})-2-carboxy-3,6-diazabicyclo[3.2.0]heptan-1-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
Formula:	C9 H18 B N2 O5
SMILES:	O=C(O)C1NCC2NCC12CCC[B-](O)(O)O
InChi:	InChI=1S/C9H18BN2O5/c13-8(14)7-9(2-1-3-10(15,16)17)5-12-6(9)4-11-7/h6-7,11-12,15-17H,1-5H2,(H,13,14)/q-1/t6-,7+,9-/m0/s1
Definition date:	2020-09-16
Last modified:	2021-12-01
Release date:	2021-12-01
Identifier:	{3-[(1S,2S,5R)-2-carboxy-3,6-diazabicyclo[3.2.0]heptan-1-yl]propyl}(trihydroxido)borate(1-)

VV4

VV4
Name:	3-[(1~{R},5~{S},8~{R})-5-carboxy-2,6-diazabicyclo[3.2.1]octan-8-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
Formula:	C10 H20 B N2 O5
SMILES:	O[B-](O)(O)CCCC1C2NCCC1(NC2)C(=O)O
InChi:	InChI=1S/C10H20BN2O5/c14-9(15)10-3-5-12-8(6-13-10)7(10)2-1-4-11(16,17)18/h7-8,12-13,16-18H,1-6H2,(H,14,15)/q-1/t7-,8+,10+/m1/s1
Definition date:	2020-09-16
Last modified:	2021-12-01
Release date:	2021-12-01
Identifier:	{3-[(1R,5S,8R)-5-carboxy-2,6-diazabicyclo[3.2.1]octan-8-yl]propyl}(trihydroxido)borate(1-)

XV7

XV7
Name:	9H-fluorene-2,7-disulfonate
Formula:	C13 H10 O6 S2
SMILES:	c12c(ccc(S(O)(=O)=O)c1)c3ccc(cc3C2)S(O)(=O)=O
InChi:	InChI=1S/C13H10O6S2/c14-20(15,16)10-1-3-12-8(6-10)5-9-7-11(21(17,18)19)2-4-13(9)12/h1-4,6-7H,5H2,(H,14,15,16)(H,17,18,19)
Definition date:	2021-01-15
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	9H-fluorene-2,7-disulfonic acid

4RH

4RH
Name:	(2~{R})-1-(2-methoxyethoxy)propan-2-amine
Formula:	C6 H15 N O2
SMILES:	COCCOC[CH](C)N
InChi:	InChI=1S/C6H15NO2/c1-6(7)5-9-4-3-8-2/h6H,3-5,7H2,1-2H3/t6-/m1/s1
Definition date:	2021-07-07
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	(2~{R})-1-(2-methoxyethoxy)propan-2-amine

4SW

4SW
Name:	(2~{S})-1-[(2~{R})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-amine
Formula:	C9 H21 N O3
SMILES:	COCCOC[CH](C)OC[CH](C)N
InChi:	InChI=1S/C9H21NO3/c1-8(10)6-13-9(2)7-12-5-4-11-3/h8-9H,4-7,10H2,1-3H3/t8-,9+/m0/s1
Definition date:	2021-07-07
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	(2~{S})-1-[(2~{R})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-amine

1MI

1MI
Name:	2-(hydroxymethyl)butane-1,4-diol
Formula:	C5 H12 O3
SMILES:	OCCC(CO)CO
InChi:	InChI=1S/C5H12O3/c6-2-1-5(3-7)4-8/h5-8H,1-4H2
Definition date:	2021-07-05
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	2-(hydroxymethyl)butane-1,4-diol

3I0

3I0
Name:	4-amino-5-hydroxynaphthalene-2,7-disulfonic acid
Formula:	C10 H9 N O7 S2
SMILES:	O=S(=O)(O)c1cc2cc(cc(O)c2c(N)c1)S(=O)(=O)O
InChi:	InChI=1S/C10H9NO7S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)
Definition date:	2021-07-05
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	4-amino-5-hydroxynaphthalene-2,7-disulfonic acid

3IE

3IE
Name:	(2~{S})-1-methoxypropan-2-amine
Formula:	C4 H11 N O
SMILES:	COC[CH](C)N
InChi:	InChI=1S/C4H11NO/c1-4(5)3-6-2/h4H,3,5H2,1-2H3/t4-/m0/s1
Definition date:	2021-06-25
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	(2~{S})-1-methoxypropan-2-amine

3IK

3IK
Name:	(2~{R})-1-[(2~{R})-1-[(2~{S})-1-[(2~{S})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-amine
Formula:	C15 H33 N O5
SMILES:	COCCOC[CH](C)OC[CH](C)OC[CH](C)OC[CH](C)N
InChi:	InChI=1S/C15H33NO5/c1-12(16)8-19-14(3)10-21-15(4)11-20-13(2)9-18-7-6-17-5/h12-15H,6-11,16H2,1-5H3/t12-,13+,14-,15+/m1/s1
Definition date:	2021-06-25
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	(2~{R})-1-[(2~{R})-1-[(2~{S})-1-[(2~{S})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-amine

3IZ

3IZ
Name:	(2~{R})-1-[(2~{R})-1-[(2~{R})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-amine
Formula:	C12 H27 N O4
SMILES:	COCCOC[CH](C)OC[CH](C)OC[CH](C)N
InChi:	InChI=1S/C12H27NO4/c1-10(13)7-16-12(3)9-17-11(2)8-15-6-5-14-4/h10-12H,5-9,13H2,1-4H3/t10-,11-,12-/m1/s1
Definition date:	2021-06-26
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	(2~{R})-1-[(2~{R})-1-[(2~{R})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-amine

N9B

N9B
Name:	1,2,3,9-tetramethoxy-6-methylidene-5~{H}-cyclohepta[a]naphthalen-8-one
Formula:	C20 H20 O5
SMILES:	COC1=CC=C2C(=CC1=O)C(=C)Cc3cc(OC)c(OC)c(OC)c23
InChi:	InChI=1S/C20H20O5/c1-11-8-12-9-17(23-3)19(24-4)20(25-5)18(12)13-6-7-16(22-2)15(21)10-14(11)13/h6-7,9-10H,1,8H2,2-5H3
Definition date:	2019-11-19
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	1,2,3,9-tetramethoxy-6-methylidene-5~{H}-cyclohepta[a]naphthalen-8-one

A1I

A1I
Name:	N-(cyclopent-3-ene-1-carbonyl)-L-histidine
Formula:	C12 H15 N3 O3
SMILES:	O=C(O)C(NC(=O)C1CC=CC1)Cc1c[NH]cn1
InChi:	InChI=1S/C12H15N3O3/c16-11(8-3-1-2-4-8)15-10(12(17)18)5-9-6-13-7-14-9/h1-2,6-8,10H,3-5H2,(H,13,14)(H,15,16)(H,17,18)/t10-/m0/s1
Definition date:	2021-11-04
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	N-(cyclopent-3-ene-1-carbonyl)-L-histidine

7YV

7YV
Name:	(1S,2S,4R)-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamid
Formula:	C17 H23 N O
SMILES:	Cc1cc(C)c(NC(=O)[CH]2C[CH]3CC[CH]2C3)c(C)c1
InChi:	InChI=1S/C17H23NO/c1-10-6-11(2)16(12(3)7-10)18-17(19)15-9-13-4-5-14(15)8-13/h6-7,13-15H,4-5,8-9H2,1-3H3,(H,18,19)/t13-,14+,15+/m1/s1
Definition date:	2021-11-03
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	(1~{S},2~{S},4~{R})-~{N}-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide

SJ2

SJ2
Name:	~{N}-[(2~{S})-5-carbamimidamido-1-oxidanyl-pentan-2-yl]-~{N}-methyl-ethanamide
Formula:	C9 H20 N4 O2
SMILES:	CN([CH](CO)CCCNC(N)=N)C(C)=O
InChi:	InChI=1S/C9H20N4O2/c1-7(15)13(2)8(6-14)4-3-5-12-9(10)11/h8,14H,3-6H2,1-2H3,(H4,10,11,12)/t8-/m0/s1
Definition date:	2020-11-16
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	~{N}-[(2~{S})-5-carbamimidamido-1-oxidanyl-pentan-2-yl]-~{N}-methyl-ethanamide

SKN

SKN
Name:	((R)-2-(3-ethylphenyl)-1-((S)-3-phenyl-2-(pyrazine-2-carboxamido)propanamido)ethyl)boronic acid
Formula:	C24 H27 B N4 O4
SMILES:	CCc1cccc(C[CH](NC(=O)[CH](Cc2ccccc2)NC(=O)c3cnccn3)B(O)O)c1
InChi:	InChI=1S/C24H27BN4O4/c1-2-17-9-6-10-19(13-17)15-22(25(32)33)29-23(30)20(14-18-7-4-3-5-8-18)28-24(31)21-16-26-11-12-27-21/h3-13,16,20,22,32-33H,2,14-15H2,1H3,(H,28,31)(H,29,30)/t20-,22-/m0/s1
Synonyms:	[(1~{R})-2-(3-ethylphenyl)-1-[[(2~{S})-3-phenyl-2-(pyrazin-2-ylcarbonylamino)propanoyl]amino]ethyl]boronic acid
Definition date:	2020-11-23
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	[(1~{R})-2-(3-ethylphenyl)-1-[[(2~{S})-3-phenyl-2-(pyrazin-2-ylcarbonylamino)propanoyl]amino]ethyl]boronic acid

H8F

H8F
Name:	2-(aminomethyl)-3,5-ditert-butyl-phenol
Formula:	C15 H25 N O
SMILES:	CC(C)(C)c1cc(O)c(CN)c(c1)C(C)(C)C
InChi:	InChI=1S/C15H25NO/c1-14(2,3)10-7-12(15(4,5)6)11(9-16)13(17)8-10/h7-8,17H,9,16H2,1-6H3
Definition date:	2020-11-25
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	2-(aminomethyl)-3,5-di~{tert}-butyl-phenol

H8O

H8O
Name:	(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol
Formula:	C17 H16 F6 N2 O
SMILES:	O[CH]([CH]1CCCCN1)c2cc(nc3c2cccc3C(F)(F)F)C(F)(F)F
InChi:	InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15-/m0/s1
Definition date:	2020-11-27
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	(~{S})-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2~{S})-piperidin-2-yl]methanol

H96

H96
Name:	[2,7-dimethoxy-9-[[(3R)-pyrrolidin-3-yl]methylsulfanyl]acridin-4-yl]methanol
Formula:	C21 H24 N2 O3 S
SMILES:	COc1ccc2nc3c(CO)cc(OC)cc3c(SC[CH]4CCNC4)c2c1
InChi:	InChI=1S/C21H24N2O3S/c1-25-15-3-4-19-17(8-15)21(27-12-13-5-6-22-10-13)18-9-16(26-2)7-14(11-24)20(18)23-19/h3-4,7-9,13,22,24H,5-6,10-12H2,1-2H3/t13-/m1/s1
Definition date:	2020-12-01
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	[2,7-dimethoxy-9-[[(3~{R})-pyrrolidin-3-yl]methylsulfanyl]acridin-4-yl]methanol

8YI

8YI
Name:	(2S)-3-(1H-imidazol-5-yl)-2-(1H-pyrrol-1-yl)propanoic acid
Formula:	C10 H11 N3 O2
SMILES:	O=C(O)C(Cc1[NH]cnc1)n1cccc1
InChi:	InChI=1S/C10H11N3O2/c14-10(15)9(13-3-1-2-4-13)5-8-6-11-7-12-8/h1-4,6-7,9H,5H2,(H,11,12)(H,14,15)/t9-/m0/s1
Definition date:	2021-10-01
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	(2S)-3-(1H-imidazol-5-yl)-2-(1H-pyrrol-1-yl)propanoic acid

92W

92W
Name:	2-amino-1-[(3S)-3-methyl-4-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepan-1-yl]ethan-1-one
Formula:	C18 H24 N4 O3 S
SMILES:	O=S(=O)(c1cccc2cncc(C)c21)N1CCCN(CC1C)C(=O)CN
InChi:	InChI=1S/C18H24N4O3S/c1-13-10-20-11-15-5-3-6-16(18(13)15)26(24,25)22-8-4-7-21(12-14(22)2)17(23)9-19/h3,5-6,10-11,14H,4,7-9,12,19H2,1-2H3/t14-/m0/s1
Definition date:	2021-10-04
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	2-amino-1-[(3S)-3-methyl-4-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepan-1-yl]ethan-1-one

93I

93I
Name:	7-methyl-2-morpholin-4-yl-9-[(1~{R})-1-phenylazanylethyl]-3~{H}-pyrido[1,2-a]pyrimidin-4-one
Formula:	C21 H24 N4 O2
SMILES:	CC(Nc1ccccc1)C1=CC(C)=CN2C1=NC(=CC2=O)N1CCOCC1
InChi:	InChI=1S/C21H24N4O2/c1-15-12-18(16(2)22-17-6-4-3-5-7-17)21-23-19(13-20(26)25(21)14-15)24-8-10-27-11-9-24/h3-7,12-14,16,22H,8-11H2,1-2H3/t16-/m1/s1
Definition date:	2021-10-04
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	(5R)-9-[(1R)-1-anilinoethyl]-7-methyl-2-(morpholin-4-yl)-4H-pyrido[1,2-a]pyrimidin-4-one

95I

95I
Name:	N-(benzylcarbamothioyl)-L-histidine
Formula:	C14 H16 N4 O2 S
SMILES:	O=C(O)C(NC(=S)NCc1ccccc1)Cc1c[NH]cn1
InChi:	InChI=1S/C14H16N4O2S/c19-13(20)12(6-11-8-15-9-17-11)18-14(21)16-7-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7H2,(H,15,17)(H,19,20)(H2,16,18,21)/t12-/m0/s1
Definition date:	2021-10-04
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	N-(benzylcarbamothioyl)-L-histidine

466

466
Name:	N-[6-(3-ethoxyphenyl)-1H-indazol-3-yl]benzamide
Formula:	C22 H19 N3 O2
SMILES:	CCOc1cccc(c1)c2ccc3c([nH]nc3NC(=O)c4ccccc4)c2
InChi:	InChI=1S/C22H19N3O2/c1-2-27-18-10-6-9-16(13-18)17-11-12-19-20(14-17)24-25-21(19)23-22(26)15-7-4-3-5-8-15/h3-14H,2H2,1H3,(H2,23,24,25,26)
Definition date:	2021-06-28
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	~{N}-[6-(3-ethoxyphenyl)-1~{H}-indazol-3-yl]benzamide

48J

48J
Name:	dihydroxyacetic acid
Formula:	C2 H4 O4
SMILES:	O=C(O)C(O)O
InChi:	InChI=1S/C2H4O4/c3-1(4)2(5)6/h1,3-4H,(H,5,6)
Synonyms:	glyoxylate hydrate
Definition date:	2021-07-08
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	dihydroxyacetic acid

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