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N71

N71
Name:	N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-(phenylsulfonyl)ethyl]urea
Formula:	C13 H15 N3 O4 S
SMILES:	N(CCS(c1ccccc1)(=O)=O)C(Nc2cc(C)on2)=O
InChi:	InChI=1S/C13H15N3O4S/c1-10-9-12(16-20-10)15-13(17)14-7-8-21(18,19)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H2,14,15,16,17)
Definition date:	2019-05-03
Last modified:	2019-12-13
Release date:	2019-12-18
Identifier:	N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-(phenylsulfonyl)ethyl]urea

N74

N74
Name:	N-(1-benzyl-1H-pyrazol-4-yl)-N'-(5-methyl-1,2-oxazol-3-yl)urea
Formula:	C15 H15 N5 O2
SMILES:	N(c2cnn(Cc1ccccc1)c2)C(Nc3cc(C)on3)=O
InChi:	InChI=1S/C15H15N5O2/c1-11-7-14(19-22-11)18-15(21)17-13-8-16-20(10-13)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H2,17,18,19,21)
Definition date:	2019-05-03
Last modified:	2019-12-13
Release date:	2019-12-18
Identifier:	N-(1-benzyl-1H-pyrazol-4-yl)-N'-(5-methyl-1,2-oxazol-3-yl)urea

NJZ

NJZ
Name:	[3-bromanyl-5-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate
Formula:	C10 H13 Br N4 S2
SMILES:	NC(=N)SCc1cc(Br)cc(CSC(N)=N)c1
InChi:	InChI=1S/C10H13BrN4S2/c11-8-2-6(4-16-9(12)13)1-7(3-8)5-17-10(14)15/h1-3H,4-5H2,(H3,12,13)(H3,14,15)
Definition date:	2019-12-02
Last modified:	2019-12-13
Release date:	2019-12-18
Identifier:	[3-bromanyl-5-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate

NK5

NK5
Name:	~{N}-oxidanyl-1-phenyl-1,2,3-triazole-4-carboxamide
Formula:	C9 H8 N4 O2
SMILES:	ONC(=O)c1cn(nn1)c2ccccc2
InChi:	InChI=1S/C9H8N4O2/c14-9(11-15)8-6-13(12-10-8)7-4-2-1-3-5-7/h1-6,15H,(H,11,14)
Definition date:	2019-12-03
Last modified:	2019-12-13
Release date:	2019-12-18
Identifier:	~{N}-oxidanyl-1-phenyl-1,2,3-triazole-4-carboxamide

NO5

NO5
Name:	(2~{S})-3-methyl-2-(sulfamoylamino)butanoic acid
Formula:	C5 H12 N2 O4 S
SMILES:	CC(C)[CH](N[S](N)(=O)=O)C(O)=O
InChi:	InChI=1S/C5H12N2O4S/c1-3(2)4(5(8)9)7-12(6,10)11/h3-4,7H,1-2H3,(H,8,9)(H2,6,10,11)/t4-/m0/s1
Definition date:	2019-12-09
Last modified:	2019-12-13
Release date:	2019-12-18
Identifier:	(2~{S})-3-methyl-2-(sulfamoylamino)butanoic acid

OP4

OP4
Name:	5-fluoro-2-({4-[7-({trans-4-[(methylsulfonyl)amino]cyclohexyl}methyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl}oxy)-N,N-di(propan-2-yl)benzamide
Formula:	C32 H47 F N6 O4 S
SMILES:	Fc1ccc(c(c1)C(=O)N(C(C)C)C(C)C)Oc5c(N2CC3(C2)CCN(CC3)CC4CCC(CC4)NS(=O)(C)=O)ncnc5
InChi:	InChI=1S/C32H47FN6O4S/c1-22(2)39(23(3)4)31(40)27-16-25(33)8-11-28(27)43-29-17-34-21-35-30(29)38-19-32(20-38)12-14-37(15-13-32)18-24-6-9-26(10-7-24)36-44(5,41)42/h8,11,16-17,21-24,26,36H,6-7,9-10,12-15,18-20H2,1-5H3/t24-,26-
Definition date:	2019-07-02
Last modified:	2019-12-13
Release date:	2019-12-18
Identifier:	5-fluoro-2-({4-[7-({trans-4-[(methylsulfonyl)amino]cyclohexyl}methyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl}oxy)-N,N-di(propan-2-yl)benzamide

Q5J

Q5J
Name:	4-(aminomethyl)-N-(3-cyano-4-methyl-1H-indol-7-yl)benzene-1-sulfonamide
Formula:	C17 H16 N4 O2 S
SMILES:	c1c(c3c(c(c1)NS(=O)(=O)c2ccc(cc2)CN)ncc3C#N)C
InChi:	InChI=1S/C17H16N4O2S/c1-11-2-7-15(17-16(11)13(9-19)10-20-17)21-24(22,23)14-5-3-12(8-18)4-6-14/h2-7,10,20-21H,8,18H2,1H3
Definition date:	2019-09-23
Last modified:	2019-12-13
Release date:	2019-12-18
Identifier:	4-(aminomethyl)-N-(3-cyano-4-methyl-1H-indol-7-yl)benzene-1-sulfonamide

Q5Y

Q5Y
Name:	N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl]amino}naphthalen-1-yl)glycine
Formula:	C26 H24 N2 O8 S2
SMILES:	O(C)c4ccc(S(=O)(=O)N(c1c3c(c(cc1)NS(=O)(=O)c2ccc(cc2)OC)cccc3)CC(O)=O)cc4
InChi:	InChI=1S/C26H24N2O8S2/c1-35-18-7-11-20(12-8-18)37(31,32)27-24-15-16-25(23-6-4-3-5-22(23)24)28(17-26(29)30)38(33,34)21-13-9-19(36-2)10-14-21/h3-16,27H,17H2,1-2H3,(H,29,30)
Definition date:	2019-09-24
Last modified:	2019-12-13
Release date:	2019-12-18
Identifier:	N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl]amino}naphthalen-1-yl)glycine

Q61

Q61
Name:	guanosine-5'-monophosphate-2',3'-vanadate
Formula:	C10 H12 N5 O10 P V
SMILES:	C3(n2c1N=C(N)NC(c1nc2)=O)OC(C4C3O[V](=O)(O)O4)COP(=O)(O)O
InChi:	InChI=1S/C10H12N5O8P.H2O.O.V/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21
Definition date:	2019-09-24
Last modified:	2019-12-13
Release date:	2019-12-18
Identifier:	[5'-guanylato(2-)-kappa~2~O~2'~,O~3'~](hydroxy)oxovanadium

Q77

Q77
Name:	5,7-dimethyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione
Formula:	C9 H10 N2 O3 S
SMILES:	Cc1cc2c(c(C)c1)NC(NS2(=O)=O)=O
InChi:	InChI=1S/C9H10N2O3S/c1-5-3-6(2)8-7(4-5)15(13,14)11-9(12)10-8/h3-4H,1-2H3,(H2,10,11,12)
Definition date:	2019-09-27
Last modified:	2019-12-13
Release date:	2019-12-18
Identifier:	5,7-dimethyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione

Q7A

Q7A
Name:	5-chloro-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione
Formula:	C7 H5 Cl N2 O3 S
SMILES:	O=C2NS(=O)(=O)c1c(c(ccc1)Cl)N2
InChi:	InChI=1S/C7H5ClN2O3S/c8-4-2-1-3-5-6(4)9-7(11)10-14(5,12)13/h1-3H,(H2,9,10,11)
Definition date:	2019-09-27
Last modified:	2019-12-13
Release date:	2019-12-18
Identifier:	5-chloro-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione

BQX

BQX
Name:	1-[4-(6-aminopurin-9-yl)butylsulfamoyl]-3-[4-[(4~{S})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]urea
Formula:	C19 H30 N10 O4 S2
SMILES:	Nc1ncnc2n(CCCCN[S](=O)(=O)NC(=O)NCCCC[CH]3SC[CH]4NC(=O)N[CH]34)cnc12
InChi:	InChI=1S/C19H30N10O4S2/c20-16-15-17(23-10-22-16)29(11-24-15)8-4-3-7-25-35(32,33)28-18(30)21-6-2-1-5-13-14-12(9-34-13)26-19(31)27-14/h10-14,25H,1-9H2,(H2,20,22,23)(H2,21,28,30)(H2,26,27,31)/t12-,13-,14-/m0/s1
Definition date:	2018-12-17
Last modified:	2019-12-13
Release date:	2019-12-18
Identifier:	1-[4-(6-aminopurin-9-yl)butylsulfamoyl]-3-[4-[(4~{S})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]urea

UNY

UNY
Name:	(2~{R})-4-[6-(2-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-1~{H}-isoindol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide
Formula:	C21 H23 F N2 O6 S
SMILES:	COc1ccc(c(F)c1)c2ccc3C(=O)N(CC[C](C)(C(=O)NO)[S](C)(=O)=O)Cc3c2
InChi:	InChI=1S/C21H23FN2O6S/c1-21(20(26)23-27,31(3,28)29)8-9-24-12-14-10-13(4-6-17(14)19(24)25)16-7-5-15(30-2)11-18(16)22/h4-7,10-11,27H,8-9,12H2,1-3H3,(H,23,26)/t21-/m1/s1
Definition date:	2018-11-09
Last modified:	2019-12-13
Release date:	2019-12-18
Identifier:	(2~{R})-4-[6-(2-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-1~{H}-isoindol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide

UNZ

UNZ
Name:	(2~{S})-4-[6-(2-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-1~{H}-isoindol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide
Formula:	C21 H23 F N2 O6 S
SMILES:	COc1ccc(c(F)c1)c2ccc3C(=O)N(CC[C](C)(C(=O)NO)[S](C)(=O)=O)Cc3c2
InChi:	InChI=1S/C21H23FN2O6S/c1-21(20(26)23-27,31(3,28)29)8-9-24-12-14-10-13(4-6-17(14)19(24)25)16-7-5-15(30-2)11-18(16)22/h4-7,10-11,27H,8-9,12H2,1-3H3,(H,23,26)/t21-/m0/s1
Definition date:	2018-11-12
Last modified:	2019-12-13
Release date:	2019-12-18
Identifier:	(2~{S})-4-[6-(2-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-1~{H}-isoindol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide

T0A

T0A
Name:	5-deazatetrahydropterin
Formula:	C7 H10 N4 O
SMILES:	NC1=NC2=C(CCCN2)C(=O)N1
InChi:	InChI=1S/C7H10N4O/c8-7-10-5-4(6(12)11-7)2-1-3-9-5/h1-3H2,(H4,8,9,10,11,12)
Definition date:	2018-12-08
Last modified:	2019-12-13
Release date:	2019-12-18
Identifier:	2-azanyl-5,6,7,8-tetrahydro-3~{H}-pyrido[2,3-d]pyrimidin-4-one

O57

O57
Name:	10-benzyl-2-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one
Formula:	C20 H15 F N2 O
SMILES:	c1ccc(cc1)CN4C(c2cc(ccc2Nc3ccccc34)F)=O
InChi:	InChI=1S/C20H15FN2O/c21-15-10-11-17-16(12-15)20(24)23(13-14-6-2-1-3-7-14)19-9-5-4-8-18(19)22-17/h1-12,22H,13H2
Definition date:	2019-06-11
Last modified:	2019-12-13
Release date:	2019-12-18
Identifier:	10-benzyl-2-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one

DZR

DZR
Name:	~{N}-[[1-[2-(~{tert}-butylamino)-2-oxidanylidene-ethyl]piperidin-4-yl]methyl]-3-chloranyl-5-fluoranyl-benzamide
Formula:	C19 H27 Cl F N3 O2
SMILES:	CC(C)(C)NC(=O)CN1CCC(CC1)CNC(=O)c2cc(F)cc(Cl)c2
InChi:	InChI=1S/C19H27ClFN3O2/c1-19(2,3)23-17(25)12-24-6-4-13(5-7-24)11-22-18(26)14-8-15(20)10-16(21)9-14/h8-10,13H,4-7,11-12H2,1-3H3,(H,22,26)(H,23,25)
Definition date:	2019-09-26
Last modified:	2019-12-13
Release date:	2019-12-18
Identifier:	~{N}-[[1-[2-(~{tert}-butylamino)-2-oxidanylidene-ethyl]piperidin-4-yl]methyl]-3-chloranyl-5-fluoranyl-benzamide

EA3

EA3
Name:	4-chloranyl-2-cyclohexylsulfanyl-~{N}-(2-hydroxyethyl)-5-sulfamoyl-benzamide
Formula:	C15 H21 Cl N2 O4 S2
SMILES:	N[S](=O)(=O)c1cc(C(=O)NCCO)c(SC2CCCCC2)cc1Cl
InChi:	InChI=1S/C15H21ClN2O4S2/c16-12-9-13(23-10-4-2-1-3-5-10)11(15(20)18-6-7-19)8-14(12)24(17,21)22/h8-10,19H,1-7H2,(H,18,20)(H2,17,21,22)
Definition date:	2019-03-27
Last modified:	2019-12-13
Release date:	2019-12-18
Identifier:	4-chloranyl-2-cyclohexylsulfanyl-~{N}-(2-hydroxyethyl)-5-sulfamoyl-benzamide

PX7

PX7
Name:	4-methyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione
Formula:	C8 H8 N2 O3 S
SMILES:	N2S(c1ccccc1N(C2=O)C)(=O)=O
InChi:	InChI=1S/C8H8N2O3S/c1-10-6-4-2-3-5-7(6)14(12,13)9-8(10)11/h2-5H,1H3,(H,9,11)
Definition date:	2019-08-28
Last modified:	2019-12-13
Release date:	2019-12-18
Identifier:	4-methyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione

CWU

CWU
Name:	5-[[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid
Formula:	C18 H16 O5
SMILES:	O=C(O)c1c(ccc2OCOc12)CC4c3ccccc3CC4O
InChi:	InChI=1S/C18H16O5/c19-14-8-10-3-1-2-4-12(10)13(14)7-11-5-6-15-17(23-9-22-15)16(11)18(20)21/h1-6,13-14,19H,7-9H2,(H,20,21)/t13-,14+/m0/s1
Definition date:	2013-12-04
Last modified:	2019-12-12
Release date:	2013-12-11
Identifier:	5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]methyl}-1,3-benzodioxole-4-carboxylic acid

1G2

1G2
Name:	(2S)-2-azido-3-phenylpropanoic acid
Formula:	C9 H9 N3 O2
SMILES:	O=C(O)C(/N=[N+]=[N-])Cc1ccccc1
InChi:	InChI=1S/C9H9N3O2/c10-12-11-8(9(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,14)/t8-/m0/s1
Definition date:	2013-01-22
Last modified:	2019-12-11
Release date:	2013-01-25
Identifier:	(2S)-2-azido-3-phenylpropanoic acid

1G8

1G8
Name:	4-(aminomethyl)-D-phenylalanine
Formula:	C10 H14 N2 O2
SMILES:	O=C(O)C(N)Cc1ccc(cc1)CN
InChi:	InChI=1S/C10H14N2O2/c11-6-8-3-1-7(2-4-8)5-9(12)10(13)14/h1-4,9H,5-6,11-12H2,(H,13,14)/t9-/m1/s1
Definition date:	2013-01-22
Last modified:	2019-12-11
Release date:	2013-01-25
Identifier:	4-(aminomethyl)-D-phenylalanine

GK7

GK7
Name:	methyl [(2S)-1-{[(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]amino}-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Formula:	C40 H55 N7 O10 S
SMILES:	c6(OC1CC2C(=O)NC3(C(C=CCCCCCC(C(N2C1)=O)NC(=O)C(NC(OC)=O)C(C)(C)C)C3)C(NS(C4(CC4)C)(=O)=O)=O)nc5cc(OC)ccc5nc6C
InChi:	InChI=1S/C40H55N7O10S/c1-23-34(43-29-19-25(55-6)15-16-27(29)41-23)57-26-20-30-32(48)45-40(36(51)46-58(53,54)39(5)17-18-39)21-24(40)13-11-9-8-10-12-14-28(35(50)47(30)22-26)42-33(49)31(38(2,3)4)44-37(52)56-7/h11,13,15-16,19,24,26,28,30-31H,8-10,12,14,17-18,20-22H2,1-7H3,(H,42,49)(H,44,52)(H,45,48)(H,46,51)/b13-11-/t24-,26-,28+,30+,31-,40-/m1/s1
Definition date:	2018-05-24
Last modified:	2019-12-11
Release date:	2019-07-31
Identifier:	methyl [(2S)-1-{[(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]amino}-3,3-dimethyl-1-oxobutan-2-yl]carbamate

6ZA

6ZA
Name:	2-amino-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidenetetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3,9-dihydro-6H-purin-6-one
Formula:	C10 H12 N5 O6 P S
SMILES:	N=4C(c3ncn(C2OC1COP(=S)(OC1C2O)O)c3NC=4N)=O
InChi:	InChI=1S/C10H12N5O6PS/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(20-9)1-19-22(18,23)21-6/h2-3,5-6,9,16H,1H2,(H,18,23)(H3,11,13,14,17)/t3-,5-,6-,9-,22-/m1/s1
Definition date:	2016-07-28
Last modified:	2019-12-11
Release date:	2017-08-02
Identifier:	2-amino-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidenetetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3,9-dihydro-6H-purin-6-one

82S

82S
Name:	(1R,2R,4R)-2-bromo-1,7,7-trimethylbicyclo[2.2.1]heptane
Formula:	C10 H17 Br
SMILES:	C1(C2(CCC(C1)C2(C)C)C)Br
InChi:	InChI=1S/C10H17Br/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8H,4-6H2,1-3H3/t7-,8-,10+/m1/s1
Definition date:	2016-12-20
Last modified:	2019-12-11
Release date:	2017-04-12
Identifier:	(1R,2R,4R)-2-bromo-1,7,7-trimethylbicyclo[2.2.1]heptane

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