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NKV

NKV
Name:	N-(2-methylpropanoyl)adenosine
Formula:	C14 H19 N5 O5
SMILES:	C3(C(C(n2c1c(c(NC(C(C)C)=O)ncn1)nc2)OC3CO)O)O
InChi:	InChI=1S/C14H19N5O5/c1-6(2)13(23)18-11-8-12(16-4-15-11)19(5-17-8)14-10(22)9(21)7(3-20)24-14/h4-7,9-10,14,20-22H,3H2,1-2H3,(H,15,16,18,23)/t7-,9-,10-,14-/m1/s1
Definition date:	2019-05-17
Last modified:	2020-09-04
Release date:	2020-09-09
Identifier:	N-(2-methylpropanoyl)adenosine

LJT

LJT
Name:	2-[4-[3-(8-chloranyl-2,3-dimethoxy-phenothiazin-10-yl)propyl]piperazin-1-yl]ethanol
Formula:	C23 H30 Cl N3 O3 S
SMILES:	COc1cc2Sc3ccc(Cl)cc3N(CCCN4CCN(CCO)CC4)c2cc1OC
InChi:	InChI=1S/C23H30ClN3O3S/c1-29-20-15-19-23(16-21(20)30-2)31-22-5-4-17(24)14-18(22)27(19)7-3-6-25-8-10-26(11-9-25)12-13-28/h4-5,14-16,28H,3,6-13H2,1-2H3
Definition date:	2019-08-20
Last modified:	2020-09-04
Release date:	2020-09-09
Identifier:	2-[4-[3-(8-chloranyl-2,3-dimethoxy-phenothiazin-10-yl)propyl]piperazin-1-yl]ethanol

LK8

LK8
Name:	(2~{S})-1-[2,4-bis(chloranyl)-3-[[2-methyl-4-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]carbonyl-~{N}-methyl-pyrrolidine-2-carboxamide
Formula:	C25 H22 Cl2 F3 N3 O3
SMILES:	CNC(=O)[CH]1CCCN1C(=O)c2ccc(Cl)c(COc3cccc4c(cc(C)nc34)C(F)(F)F)c2Cl
InChi:	InChI=1S/C25H22Cl2F3N3O3/c1-13-11-17(25(28,29)30)14-5-3-7-20(22(14)32-13)36-12-16-18(26)9-8-15(21(16)27)24(35)33-10-4-6-19(33)23(34)31-2/h3,5,7-9,11,19H,4,6,10,12H2,1-2H3,(H,31,34)/t19-/m0/s1
Definition date:	2019-08-21
Last modified:	2020-09-04
Release date:	2020-09-09
Identifier:	(2~{S})-1-[2,4-bis(chloranyl)-3-[[2-methyl-4-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]carbonyl-~{N}-methyl-pyrrolidine-2-carboxamide

LQ2

LQ2
Name:	4-aminocarbonylbenzoic acid
Formula:	C8 H7 N O3
SMILES:	NC(=O)c1ccc(cc1)C(O)=O
InChi:	InChI=1S/C8H7NO3/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H2,9,10)(H,11,12)
Definition date:	2019-08-30
Last modified:	2020-09-04
Release date:	2020-09-09
Identifier:	4-aminocarbonylbenzoic acid

LYE

LYE
Name:	bromophenol blue
Formula:	C19 H10 Br4 O5 S
SMILES:	Oc1c(Br)cc(cc1Br)C(=C2C=C(Br)C(=O)C(=C2)Br)c3ccccc3[S](O)(=O)=O
InChi:	InChI=1S/C19H10Br4O5S/c20-12-5-9(6-13(21)18(12)24)17(10-7-14(22)19(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28/h1-8,24H,(H,26,27,28)
Definition date:	2019-09-27
Last modified:	2020-09-04
Release date:	2020-09-09
Identifier:	2-[[3,5-bis(bromanyl)-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene]-[3,5-bis(bromanyl)-4-oxidanyl-phenyl]methyl]benzenesulfonic acid

F00

F00
Name:	(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-4-undec-10-enoxy-oxane-2,3,5-triol
Formula:	C17 H32 O6
SMILES:	OC[CH]1O[CH](O)[CH](O)[CH](OCCCCCCCCCC=C)[CH]1O
InChi:	InChI=1S/C17H32O6/c1-2-3-4-5-6-7-8-9-10-11-22-16-14(19)13(12-18)23-17(21)15(16)20/h2,13-21H,1,3-12H2/t13-,14-,15-,16+,17+/m1/s1
Definition date:	2020-02-28
Last modified:	2020-09-04
Release date:	2020-09-09
Identifier:	(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-4-undec-10-enoxy-oxane-2,3,5-triol

OOH

OOH
Name:	3,5,6,8-tetrakis(oxidanyl)-2-pentanoyl-naphthalene-1,4-dione
Formula:	C15 H14 O7
SMILES:	CCCCC(=O)C1=C(O)C(=O)c2c(O)c(O)cc(O)c2C1=O
InChi:	InChI=1S/C15H14O7/c1-2-3-4-6(16)10-13(20)9-7(17)5-8(18)12(19)11(9)15(22)14(10)21/h5,17-19,21H,2-4H2,1H3
Definition date:	2020-03-25
Last modified:	2020-09-04
Release date:	2020-09-09
Identifier:	3,5,6,8-tetrakis(oxidanyl)-2-pentanoyl-naphthalene-1,4-dione

OSW

OSW
Name:	Metala-Carborane di-propyl-sulfonamide
Formula:	C10 H16 B18 Co N2 O4 S2
SMILES:	N[S](=O)(=O)CCC[C++]123[C+]45[B]678[B]149[B]6%10%11[B]7%12%13[B]58%14[B]%12%15%16[B]%10%13%17[B]29%11[B]3%15%17[Co]%14%16%18%19[B]%20%21%22[C+]%23%24[B]%20%25%26[B]%23%27%28[B]%25%29%30[B]%21%26%31[B]%29%32%33[B]%27%30%34[B]%18%32([B]%19%22%31%33)[C++]%24%28%34CCC[S](N)(=O)=O
InChi:	InChI=1S/2C5H8B9NO2S.Co/c2*15-18(16,17)3-1-2-5-4-6-8-7(5)11(5)9(4,5)10(4,6)12(6,8)13(7,8,11)14(9,10,11)12
Definition date:	2020-04-02
Last modified:	2020-09-04
Release date:	2020-09-09

OWK

OWK
Name:	Metala-Carborane di-ethyl-sulfonamide
Formula:	C8 H15 B18 Co N2 O4 S2
SMILES:	C[C++]1(CC[S](N)(=O)=O)[B]23B4B5B6[B]247[B-]38[B]679B%10[B]189[Co]5%10%11%12B%13[C++]%14(C[B]%11%15%16B%17B%18[B][B-]%14%18B%19[B]%15%17[B]%12%13%16%19)CC[S](N)(=O)=O
InChi:	InChI=1S/2C4H8B9NO2S.Co/c1-4(2-3-17(14,15)16)9-6-12(9)8-5-7-10(4)11(9,12)13(7,8,10)12
Definition date:	2020-04-06
Last modified:	2020-09-04
Release date:	2020-09-09

OY5

OY5
Name:	CA IX mimic
Formula:	C8 H12 B18 Co N2 O4 S2
SMILES:	N[S](=O)(=O)CC[C++]123[C+]45[B]678[B]149[B]6%10%11[B]7%12%13[B]58%14[B]%12%15%16[B]%10%13%17[B]29%11[B]3%15%17[Co]%14%16%18%19[B]%20%21%22[C+]%23%24[B]%20%25%26[B]%23%27%28[B]%25%29%30[B]%21%26%31[B]%29%32%33[B]%27%30%34[B]%18%32([B]%19%22%31%33)[C++]%24%28%34CC[S](N)(=O)=O
InChi:	InChI=1S/2C4H6B9NO2S.Co/c2*14-17(15,16)2-1-4-3-5-7-6(4)10(4)8(3,4)9(3,5)11(5,7)12(6,7,10)13(8,9,10)11
Definition date:	2020-04-07
Last modified:	2020-09-04
Release date:	2020-09-09

OY8

OY8
Name:	Metala-Carborane di-ethyl-sulfonamide
Formula:	C8 H12 B18 Co N2 O4 S2
SMILES:	N[S](=O)(=O)CC[C++]123[C+]45[B]678[B]149[B]6%10%11[B]7%12%13[B]58%14[B]%12%15%16[B]%10%13%17[B]29%11[B]3%15%17[Co]%14%16%18%19[B]%20%21%22[C+]%23%24[B]%20%25%26[B]%23%27%28[B]%25%29%30[B]%21%26%31[B]%29%32%33[B]%27%30%34[B]%18%32([B]%19%22%31%33)[C++]%24%28%34CC[S](N)(=O)=O
InChi:	InChI=1S/2C4H6B9NO2S.Co/c2*14-17(15,16)2-1-4-3-5-7-6(4)10(4)8(3,4)9(3,5)11(5,7)12(6,7,10)13(8,9,10)11
Definition date:	2020-04-07
Last modified:	2020-09-04
Release date:	2020-09-09

S49

S49
Name:	(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]pyrrolidine-2-carboxamide
Formula:	C29 H33 N5 O4 S
SMILES:	C(S(=O)(=O)NC(Cc1ccccc1)C(N3C(C(=O)NCc2ccc(/C(N)=N)cc2)CCC3)=O)c4ccccc4
InChi:	InChI=1S/C29H33N5O4S/c30-27(31)24-15-13-22(14-16-24)19-32-28(35)26-12-7-17-34(26)29(36)25(18-21-8-3-1-4-9-21)33-39(37,38)20-23-10-5-2-6-11-23/h1-6,8-11,13-16,25-26,33H,7,12,17-20H2,(H3,30,31)(H,32,35)/t25-,26+/m1/s1
Definition date:	2015-03-23
Last modified:	2020-09-03
Release date:	2015-07-15
Identifier:	N-(benzylsulfonyl)-D-phenylalanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide

RTL

RTL
Name:	RETINOL
Formula:	C20 H30 O
SMILES:	C1(CCCC(=C1C=CC(=CC=CC(=CCO)C)C)C)(C)C
InChi:	InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
Definition date:	1999-07-08
Last modified:	2020-09-03
Identifier:	retinol

UXP

UXP
Name:	[(2R)-1-{4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-6-yl}piperidin-2-yl]methanol
Formula:	C17 H22 N8 O
SMILES:	C1CC1c2cc(nn2)Nc4nc(nc3c4cnn3)N5C(CO)CCCC5
InChi:	InChI=1S/C17H22N8O/c26-9-11-3-1-2-6-25(11)17-20-15(12-8-18-24-16(12)21-17)19-14-7-13(22-23-14)10-4-5-10/h7-8,10-11,26H,1-6,9H2,(H3,18,19,20,21,22,23,24)/t11-/m1/s1
Definition date:	2020-06-03
Last modified:	2020-08-28
Release date:	2020-09-02
Identifier:	[(2R)-1-{4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-6-yl}piperidin-2-yl]methanol

UYD

UYD
Name:	(2R)-2-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2-phenylethan-1-ol
Formula:	C21 H26 N8 O
SMILES:	C(Nc3nc(Nc1nn(C)c(c1)C(C)(C)C)c2c(nnc2)n3)(CO)c4ccccc4
InChi:	InChI=1S/C21H26N8O/c1-21(2,3)16-10-17(28-29(16)4)24-18-14-11-22-27-19(14)26-20(25-18)23-15(12-30)13-8-6-5-7-9-13/h5-11,15,30H,12H2,1-4H3,(H3,22,23,24,25,26,27,28)/t15-/m0/s1
Definition date:	2020-06-04
Last modified:	2020-08-28
Release date:	2020-09-02
Identifier:	(2R)-2-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2-phenylethan-1-ol

QKK

QKK
Name:	5-[[4-(carbamimidamidocarbamoylamino)-3,5-bis(fluoranyl)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
Formula:	C12 H11 F2 N7 O5 S2
SMILES:	NC(=N)NNC(=O)Nc1c(F)cc(cc1F)[S](=O)(=O)Nc2scnc2C(O)=O
InChi:	InChI=1S/C12H11F2N7O5S2/c13-5-1-4(2-6(14)7(5)18-12(24)20-19-11(15)16)28(25,26)21-9-8(10(22)23)17-3-27-9/h1-3,21H,(H,22,23)(H4,15,16,19)(H2,18,20,24)
Definition date:	2020-06-22
Last modified:	2020-08-28
Release date:	2020-09-02
Identifier:	5-[[4-(carbamimidamidocarbamoylamino)-3,5-bis(fluoranyl)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid

UYS

UYS
Name:	3-amino-N-(diaminomethylidene)-5-(dimethylamino)-6-(phenylethynyl)pyrazine-2-carboxamide
Formula:	C16 H17 N7 O
SMILES:	c1(c(N(C)C)nc(N)c(n1)C(N=C(/N)N)=O)C#Cc2ccccc2
InChi:	InChI=1S/C16H17N7O/c1-23(2)14-11(9-8-10-6-4-3-5-7-10)20-12(13(17)21-14)15(24)22-16(18)19/h3-7H,1-2H3,(H2,17,21)(H4,18,19,22,24)
Definition date:	2020-06-08
Last modified:	2020-08-28
Release date:	2020-09-02
Identifier:	3-amino-N-(diaminomethylidene)-5-(dimethylamino)-6-(phenylethynyl)pyrazine-2-carboxamide

SZS

SZS
Name:	methyl 3-O-[3-(benzyloxy)-3-oxopropanoyl]-beta-D-galactopyranoside
Formula:	C17 H22 O9
SMILES:	C1(C(O)C(C(C(O1)CO)O)OC(=O)CC(=O)OCc2ccccc2)OC
InChi:	InChI=1S/C17H22O9/c1-23-17-15(22)16(14(21)11(8-18)25-17)26-13(20)7-12(19)24-9-10-5-3-2-4-6-10/h2-6,11,14-18,21-22H,7-9H2,1H3/t11-,14+,15-,16+,17-/m1/s1
Definition date:	2020-03-13
Last modified:	2020-08-28
Release date:	2020-09-02
Identifier:	methyl 3-O-[3-(benzyloxy)-3-oxopropanoyl]-beta-D-galactopyranoside

VF4

VF4
Name:	(1R,3S)-3-methylcyclohexan-1-ol
Formula:	C7 H14 O
SMILES:	C1(CCCC(C1)C)O
InChi:	InChI=1S/C7H14O/c1-6-3-2-4-7(8)5-6/h6-8H,2-5H2,1H3/t6-,7+/m0/s1
Definition date:	2020-08-06
Last modified:	2020-08-28
Release date:	2020-09-02
Identifier:	(1R,3S)-3-methylcyclohexan-1-ol

VFA

VFA
Name:	N-[(3-methoxyphenyl)methyl]-5H-[1]benzopyrano[3,4-c]pyridine-8-carboxamide
Formula:	C21 H18 N2 O3
SMILES:	c1c(cccc1OC)CNC(c4ccc3c2ccncc2COc3c4)=O
InChi:	InChI=1S/C21H18N2O3/c1-25-17-4-2-3-14(9-17)11-23-21(24)15-5-6-19-18-7-8-22-12-16(18)13-26-20(19)10-15/h2-10,12H,11,13H2,1H3,(H,23,24)
Definition date:	2020-08-06
Last modified:	2020-08-28
Release date:	2020-09-02
Identifier:	N-[(3-methoxyphenyl)methyl]-5H-[1]benzopyrano[3,4-c]pyridine-8-carboxamide

VFS

VFS
Name:	N-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
Formula:	C19 H19 N3 O3
SMILES:	c2(c(ccc(C(=O)NC(CO)c1ccccc1)c2)c3cnnc3)OC
InChi:	InChI=1S/C19H19N3O3/c1-25-18-9-14(7-8-16(18)15-10-20-21-11-15)19(24)22-17(12-23)13-5-3-2-4-6-13/h2-11,17,23H,12H2,1H3,(H,20,21)(H,22,24)/t17-/m1/s1
Definition date:	2020-08-10
Last modified:	2020-08-28
Release date:	2020-09-02
Identifier:	N-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide

PZV

PZV
Name:	1-(2-fluorobenzene-1-carbonyl)-N-methyl-2,3-dihydro-1H-indole-5-sulfonamide
Formula:	C16 H15 F N2 O3 S
SMILES:	c2cc(S(NC)(=O)=O)cc3CCN(C(c1ccccc1F)=O)c23
InChi:	InChI=1S/C16H15FN2O3S/c1-18-23(21,22)12-6-7-15-11(10-12)8-9-19(15)16(20)13-4-2-3-5-14(13)17/h2-7,10,18H,8-9H2,1H3
Definition date:	2019-08-30
Last modified:	2020-08-28
Release date:	2020-09-02
Identifier:	1-(2-fluorobenzene-1-carbonyl)-N-methyl-2,3-dihydro-1H-indole-5-sulfonamide

V8Y

V8Y
Name:	7-{[(5-chloronaphthalen-1-yl)sulfonyl]amino}heptanoic acid
Formula:	C17 H20 Cl N O4 S
SMILES:	Clc1c2cccc(S(NCCCCCCC(=O)O)(=O)=O)c2ccc1
InChi:	InChI=1S/C17H20ClNO4S/c18-15-9-5-8-14-13(15)7-6-10-16(14)24(22,23)19-12-4-2-1-3-11-17(20)21/h5-10,19H,1-4,11-12H2,(H,20,21)
Definition date:	2020-07-20
Last modified:	2020-08-28
Release date:	2020-09-02
Identifier:	7-{[(5-chloronaphthalen-1-yl)sulfonyl]amino}heptanoic acid

QGH

QGH
Name:	(1~{R})-1-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
Formula:	C12 H14 N2
SMILES:	C[CH]1NCCc2c1[nH]c3ccccc23
InChi:	InChI=1S/C12H14N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,8,13-14H,6-7H2,1H3/t8-/m1/s1
Definition date:	2020-06-16
Last modified:	2020-08-28
Release date:	2020-09-02
Identifier:	(1~{R})-1-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole

QGK

QGK
Name:	(1~{S})-1-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
Formula:	C12 H14 N2
SMILES:	C[CH]1NCCc2c1[nH]c3ccccc23
InChi:	InChI=1S/C12H14N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,8,13-14H,6-7H2,1H3/t8-/m0/s1
Definition date:	2020-06-16
Last modified:	2020-08-28
Release date:	2020-09-02
Identifier:	(1~{S})-1-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole

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