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P7K

P7K
Name:	(3~{R})-8-methoxy-3-methyl-3-oxidanyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
Formula:	C20 H16 O5
SMILES:	COc1cccc2C(=O)c3c(ccc4C[C](C)(O)CC(=O)c34)C(=O)c12
InChi:	InChI=1S/C20H16O5/c1-20(24)8-10-6-7-12-17(15(10)13(21)9-20)19(23)11-4-3-5-14(25-2)16(11)18(12)22/h3-7,24H,8-9H2,1-2H3/t20-/m1/s1
Definition date:	2020-04-16
Last modified:	2020-09-11
Release date:	2020-09-16
Identifier:	(3~{R})-8-methoxy-3-methyl-3-oxidanyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

P7Q

P7Q
Name:	(3~{R})-8-methoxy-3-methyl-3,6-bis(oxidanyl)-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
Formula:	C20 H16 O6
SMILES:	COc1cccc2C(=O)c3c4C(=O)C[C](C)(O)Cc4cc(O)c3C(=O)c12
InChi:	InChI=1S/C20H16O6/c1-20(25)7-9-6-11(21)16-17(14(9)12(22)8-20)18(23)10-4-3-5-13(26-2)15(10)19(16)24/h3-6,21,25H,7-8H2,1-2H3/t20-/m1/s1
Definition date:	2020-04-16
Last modified:	2020-09-11
Release date:	2020-09-16
Identifier:	(3~{R})-8-methoxy-3-methyl-3,6-bis(oxidanyl)-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

V7Y

V7Y
Name:	2-amino-N-[(1S)-1-{8-[(1-methyl-1H-pyrazol-4-yl)ethynyl]-1-oxo-2-phenyl-1,2-dihydroisoquinolin-3-yl}ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:	C30 H24 N8 O2
SMILES:	Cn1cc(cn1)C#Cc6cccc2c6C(=O)N(C(=C2)C(C)NC(=O)c4c3ncccn3nc4N)c5ccccc5
InChi:	InChI=1S/C30H24N8O2/c1-19(34-29(39)26-27(31)35-37-15-7-14-32-28(26)37)24-16-22-9-6-8-21(13-12-20-17-33-36(2)18-20)25(22)30(40)38(24)23-10-4-3-5-11-23/h3-11,14-19H,1-2H3,(H2,31,35)(H,34,39)/t19-/m0/s1
Definition date:	2020-07-13
Last modified:	2020-09-11
Release date:	2020-09-16
Identifier:	2-amino-N-[(1S)-1-{8-[(1-methyl-1H-pyrazol-4-yl)ethynyl]-1-oxo-2-phenyl-1,2-dihydroisoquinolin-3-yl}ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

V81

V81
Name:	5-[2-amino-3-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one
Formula:	C24 H22 F3 N7 O
SMILES:	C(F)(F)(c1cc(cc3c1C(=O)N(C(C2CC2)C)C3)c4nc6n(cc4)nc(c6c5cn(C)nc5)N)F
InChi:	InChI=1S/C24H22F3N7O/c1-12(13-3-4-13)33-11-15-7-14(8-17(24(25,26)27)19(15)23(33)35)18-5-6-34-22(30-18)20(21(28)31-34)16-9-29-32(2)10-16/h5-10,12-13H,3-4,11H2,1-2H3,(H2,28,31)/t12-/m0/s1
Definition date:	2020-07-13
Last modified:	2020-09-11
Release date:	2020-09-16
Identifier:	5-[2-amino-3-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one

VK7

VK7
Name:	trans-4-[(3aR,9bR)-8-cyano-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
Formula:	C30 H26 F8 N2 O5 S
SMILES:	c2(c(C(C(F)(F)F)(C(F)(F)F)F)cc1CCC4C(c1c2)(S(c3ccc(cc3)F)(=O)=O)CCN4C(=O)C5CCC(CC5)C(=O)O)C#N
InChi:	InChI=1S/C30H26F8N2O5S/c31-20-6-8-21(9-7-20)46(44,45)27-11-12-40(25(41)16-1-3-17(4-2-16)26(42)43)24(27)10-5-18-13-23(19(15-39)14-22(18)27)28(32,29(33,34)35)30(36,37)38/h6-9,13-14,16-17,24H,1-5,10-12H2,(H,42,43)/t16-,17-,24-,27-/m1/s1
Definition date:	2020-08-19
Last modified:	2020-09-11
Release date:	2020-09-16
Identifier:	trans-4-[(3aR,9bR)-8-cyano-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid

106

106
Name:	4-[(2Z)-2-(5-bromo-2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazinyl]benzene-1-sulfonamide
Formula:	C14 H11 Br N4 O3 S
SMILES:	N1C(/C(c2cc(ccc12)Br)=NNc3ccc(cc3)S(=O)(=O)N)=O
InChi:	InChI=1S/C14H11BrN4O3S/c15-8-1-6-12-11(7-8)13(14(20)17-12)19-18-9-2-4-10(5-3-9)23(16,21)22/h1-7,18H,(H2,16,21,22)(H,17,19,20)
Definition date:	2000-10-03
Last modified:	2020-09-09
Identifier:	4-[(2Z)-2-(5-bromo-2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazinyl]benzene-1-sulfonamide

FWX

FWX
Name:	2-(ethylamino)-6-[3-(4-propan-2-ylphenyl)propanoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-4-carboxamide
Formula:	C22 H29 N5 O2
SMILES:	CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc3ccc(cc3)C(C)C
InChi:	InChI=1S/C22H29N5O2/c1-4-24-22-25-18-11-12-27(13-17(18)20(26-22)21(23)29)19(28)10-7-15-5-8-16(9-6-15)14(2)3/h5-6,8-9,14H,4,7,10-13H2,1-3H3,(H2,23,29)(H,24,25,26)
Definition date:	2020-06-29
Last modified:	2020-09-04
Release date:	2020-09-09
Identifier:	2-(ethylamino)-6-[3-(4-propan-2-ylphenyl)propanoyl]-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidine-4-carboxamide

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

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

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

QTH

QTH
Name:	1-[(4-phenylphenyl)methyl]-4-pyrrolidin-1-yl-pyridine
Formula:	C22 H23 N2
SMILES:	C1CCN(C1)c2cc[n+](Cc3ccc(cc3)c4ccccc4)cc2
InChi:	InChI=1S/C22H23N2/c1-2-6-20(7-3-1)21-10-8-19(9-11-21)18-23-16-12-22(13-17-23)24-14-4-5-15-24/h1-3,6-13,16-17H,4-5,14-15,18H2/q+1
Definition date:	2020-08-06
Last modified:	2020-09-04
Release date:	2020-09-09
Identifier:	1-[(4-phenylphenyl)methyl]-4-pyrrolidin-1-yl-pyridin-1-ium

QTK

QTK
Name:	1-(phenylmethyl)-4-pyrrolidin-1-yl-pyridin-1-ium
Formula:	C16 H19 N2
SMILES:	C1CCN(C1)c2cc[n+](Cc3ccccc3)cc2
InChi:	InChI=1S/C16H19N2/c1-2-6-15(7-3-1)14-17-12-8-16(9-13-17)18-10-4-5-11-18/h1-3,6-9,12-13H,4-5,10-11,14H2/q+1
Definition date:	2020-08-07
Last modified:	2020-09-04
Release date:	2020-09-09
Identifier:	1-(phenylmethyl)-4-pyrrolidin-1-yl-pyridin-1-ium

Q9D

Q9D
Name:	benzyl [(2S)-1-(3-nitrophenyl)-3-oxobutan-2-yl]carbamate
Formula:	C18 H18 N2 O5
SMILES:	c1c(cc(cc1)CC(C(C)=O)NC(=O)OCc2ccccc2)[N+](=O)[O-]
InChi:	InChI=1S/C18H18N2O5/c1-13(21)17(11-15-8-5-9-16(10-15)20(23)24)19-18(22)25-12-14-6-3-2-4-7-14/h2-10,17H,11-12H2,1H3,(H,19,22)/t17-/m0/s1
Definition date:	2019-10-07
Last modified:	2020-09-04
Release date:	2020-09-09
Identifier:	benzyl [(2S)-1-(3-nitrophenyl)-3-oxobutan-2-yl]carbamate

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

9RX

9RX
Name:	2-[3-[2-(1H-benzimidazol-2-ylamino)-2-oxidanylidene-ethyl]sulfanyl-1H-1,2,4-triazol-5-yl]benzoic acid
Formula:	C18 H14 N6 O3 S
SMILES:	OC(=O)c1ccccc1c2[nH]nc(SCC(=O)Nc3[nH]c4ccccc4n3)n2
InChi:	InChI=1S/C18H14N6O3S/c25-14(21-17-19-12-7-3-4-8-13(12)20-17)9-28-18-22-15(23-24-18)10-5-1-2-6-11(10)16(26)27/h1-8H,9H2,(H,26,27)(H,22,23,24)(H2,19,20,21,25)
Definition date:	2018-07-05
Last modified:	2020-09-04
Release date:	2020-09-09
Identifier:	2-[3-[2-(1~{H}-benzimidazol-2-ylamino)-2-oxidanylidene-ethyl]sulfanyl-1~{H}-1,2,4-triazol-5-yl]benzoic acid

TZS

TZS
Name:	N-{[1-(6,7-dimethoxy-5,8-dihydroquinazolin-4-yl)piperidin-4-yl]methyl}sulfuric diamide
Formula:	C16 H25 N5 O4 S
SMILES:	c21c(ncnc1CC(OC)=C(C2)OC)N3CCC(CC3)CNS(=O)(N)=O
InChi:	InChI=1S/C16H25N5O4S/c1-24-14-7-12-13(8-15(14)25-2)18-10-19-16(12)21-5-3-11(4-6-21)9-20-26(17,22)23/h10-11,20H,3-9H2,1-2H3,(H2,17,22,23)
Definition date:	2020-04-03
Last modified:	2020-09-04
Release date:	2020-09-09
Identifier:	N-{[1-(6,7-dimethoxy-5,8-dihydroquinazolin-4-yl)piperidin-4-yl]methyl}sulfuric diamide

TZV

TZV
Name:	N-{4-[(7-methoxyquinolin-4-yl)oxy]phenyl}sulfuric diamide
Formula:	C16 H15 N3 O4 S
SMILES:	c1cc(NS(=O)(=O)N)ccc1Oc3c2ccc(OC)cc2ncc3
InChi:	InChI=1S/C16H15N3O4S/c1-22-13-6-7-14-15(10-13)18-9-8-16(14)23-12-4-2-11(3-5-12)19-24(17,20)21/h2-10,19H,1H3,(H2,17,20,21)
Definition date:	2020-04-03
Last modified:	2020-09-04
Release date:	2020-09-09
Identifier:	N-{4-[(7-methoxyquinolin-4-yl)oxy]phenyl}sulfuric diamide

U23

U23
Name:	URIDINE-5'-MONOPHOSPHATE-2',3'-CYCLIC PHOSPHATE
Formula:	C9 H12 N2 O11 P2
SMILES:	N1(C(=O)NC(=O)C=C1)C3C2C(OP(O2)(=O)O)C(O3)COP(=O)(O)O
InChi:	InChI=1S/C9H12N2O11P2/c12-5-1-2-11(9(13)10-5)8-7-6(21-24(17,18)22-7)4(20-8)3-19-23(14,15)16/h1-2,4,6-8H,3H2,(H,17,18)(H,10,12,13)(H2,14,15,16)/t4-,6-,7-,8-/m1/s1
Definition date:	2020-07-31
Last modified:	2020-09-04
Release date:	2020-09-09
Identifier:	[(2S,3aR,4R,6R,6aR)-6-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-hydroxy-2-oxotetrahydro-2H-2lambda~5~-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]methyl dihydrogen phosphate

UK1

UK1
Name:	3-{(1S)-1-[5-(2,2-dimethylmorpholin-4-yl)-2-{(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indol-1-yl]butyl}-1,2,4-oxadiazol-5(4H)-one
Formula:	C47 H49 F2 N11 O5
SMILES:	c1(cc(cc(c1F)C)n7c(c2c(CCN(C2C)C(c5cc3c(ccc(c3)N4CCOC(C4)(C)C)n5C(CCC)C6=NOC(N6)=O)=O)n7)N8C=CN(C8=O)c9c(c%10c(cc9)n(C)nc%10)F)C
InChi:	InChI=1S/C47H49F2N11O5/c1-8-9-37(42-51-45(62)65-53-42)59-34-11-10-30(55-18-19-64-47(5,6)25-55)22-29(34)23-38(59)44(61)56-15-14-33-39(28(56)4)43(60(52-33)31-20-26(2)40(48)27(3)21-31)58-17-16-57(46(58)63)36-13-12-35-32(41(36)49)24-50-54(35)7/h10-13,16-17,20-24,28,37H,8-9,14-15,18-19,25H2,1-7H3,(H,51,53,62)/t28-,37-/m0/s1
Definition date:	2020-05-19
Last modified:	2020-09-04
Release date:	2020-09-09
Identifier:	3-{(1S)-1-[5-(2,2-dimethylmorpholin-4-yl)-2-{(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indol-1-yl]butyl}-1,2,4-oxadiazol-5(4H)-one

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