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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

UFJ

UFJ
Name:	N~1~-hydroxy-N~8~-(4-iodophenyl)octanediamide
Formula:	C14 H19 I N2 O3
SMILES:	c1c(ccc(c1)NC(CCCCCCC(=O)NO)=O)I
InChi:	InChI=1S/C14H19IN2O3/c15-11-7-9-12(10-8-11)16-13(18)5-3-1-2-4-6-14(19)17-20/h7-10,20H,1-6H2,(H,16,18)(H,17,19)
Definition date:	2020-05-14
Last modified:	2020-08-28
Release date:	2020-09-02
Identifier:	N~1~-hydroxy-N~8~-(4-iodophenyl)octanediamide

UFS

UFS
Name:	N~1~-(4-{4-[(hex-5-ynoyl)amino]benzene-1-carbonyl}phenyl)-N~8~-hydroxyoctanediamide
Formula:	C27 H31 N3 O5
SMILES:	c1cc(NC(CCCCCCC(NO)=O)=O)ccc1C(c2ccc(cc2)NC(CCCC#C)=O)=O
InChi:	InChI=1S/C27H31N3O5/c1-2-3-6-9-24(31)28-22-16-12-20(13-17-22)27(34)21-14-18-23(19-15-21)29-25(32)10-7-4-5-8-11-26(33)30-35/h1,12-19,35H,3-11H2,(H,28,31)(H,29,32)(H,30,33)
Definition date:	2020-05-14
Last modified:	2020-08-28
Release date:	2020-09-02
Identifier:	N~1~-(4-{4-[(hex-5-ynoyl)amino]benzene-1-carbonyl}phenyl)-N~8~-hydroxyoctanediamide

U3J

U3J
Name:	xanthosine diphosphate
Formula:	C10 H14 N4 O12 P2
SMILES:	N1C(=O)c2ncn(c2NC1=O)C3C(O)C(C(COP(O)(=O)OP(=O)(O)O)O3)O
InChi:	InChI=1S/C10H14N4O12P2/c15-5-3(1-24-28(22,23)26-27(19,20)21)25-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H2,19,20,21)(H2,12,13,17,18)/t3-,5+,6+,9-/m1/s1
Definition date:	2020-04-13
Last modified:	2020-08-28
Release date:	2020-09-02
Identifier:	9-{5-O-[(R)-hydroxy(phosphonooxy)phosphoryl]-beta-D-lyxofuranosyl}-3,9-dihydro-1H-purine-2,6-dione

TQ7

TQ7
Name:	5-bromo-N-(diphenylmethyl)-N-methylthiophene-2-carboxamide
Formula:	C19 H16 Br N O S
SMILES:	c3c(Br)sc(C(=O)N(C(c1ccccc1)c2ccccc2)C)c3
InChi:	InChI=1S/C19H16BrNOS/c1-21(19(22)16-12-13-17(20)23-16)18(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-13,18H,1H3
Definition date:	2020-03-26
Last modified:	2020-08-28
Release date:	2020-09-02
Identifier:	5-bromo-N-(diphenylmethyl)-N-methylthiophene-2-carboxamide

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

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

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

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

K6G

K6G
Name:	[(2~{R})-2-oxidanyl-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propyl] hexadecanoate
Formula:	C24 H51 N O7 P
SMILES:	CCCCCCCCCCCCCCCC(=O)OC[CH](O)CO[P](O)(=O)OCC[N](C)(C)C
InChi:	InChI=1S/C24H51NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3,(H,28,29)
Definition date:	2018-11-01
Last modified:	2020-08-28
Release date:	2020-09-02
Identifier:	[(2~{R})-2-oxidanyl-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propyl] hexadecanoate

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

0J1

0J1
Name:	(2R)-3-{[(R)-hydroxy{[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dinonanoate
Formula:	C27 H52 O16 P2
SMILES:	CCCCCCCCC(OCC(OC(=O)CCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)OP(O)(O)=O)O)=O
InChi:	InChI=1S/C27H52O16P2/c1-3-5-7-9-11-13-15-20(28)39-17-19(41-21(29)16-14-12-10-8-6-4-2)18-40-45(37,38)43-27-24(32)22(30)23(31)26(25(27)33)42-44(34,35)36/h19,22-27,30-33H,3-18H2,1-2H3,(H,37,38)(H2,34,35,36)/t19-,22+,23+,24-,25-,26-,27+/m1/s1
Definition date:	2020-08-07
Last modified:	2020-08-28
Release date:	2020-09-02
Identifier:	(2R)-3-{[(R)-hydroxy{[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dinonanoate

9O8

9O8
Name:	[5-(phenylsulfonylaminomethyl)-2~{H}-1,2,3-triazol-4-yl]methyl ethanoate
Formula:	C12 H14 N4 O4 S
SMILES:	CC(=O)OCc1n[nH]nc1CN[S](=O)(=O)c2ccccc2
InChi:	InChI=1S/C12H14N4O4S/c1-9(17)20-8-12-11(14-16-15-12)7-13-21(18,19)10-5-3-2-4-6-10/h2-6,13H,7-8H2,1H3,(H,14,15,16)
Definition date:	2017-06-15
Last modified:	2020-08-28
Release date:	2020-09-02
Identifier:	[5-(phenylsulfonylaminomethyl)-2~{H}-1,2,3-triazol-4-yl]methyl ethanoate

9OB

9OB
Name:	~{N}-[[5-[[(phenylmethyl)amino]methyl]-1~{H}-1,2,3-triazol-4-yl]methyl]benzenesulfonamide
Formula:	C17 H19 N5 O2 S
SMILES:	O=[S](=O)(NCc1nn[nH]c1CNCc2ccccc2)c3ccccc3
InChi:	InChI=1S/C17H19N5O2S/c23-25(24,15-9-5-2-6-10-15)19-13-17-16(20-22-21-17)12-18-11-14-7-3-1-4-8-14/h1-10,18-19H,11-13H2,(H,20,21,22)
Definition date:	2017-06-15
Last modified:	2020-08-28
Release date:	2020-09-02
Identifier:	~{N}-[[5-[[(phenylmethyl)amino]methyl]-1~{H}-1,2,3-triazol-4-yl]methyl]benzenesulfonamide

N3Z

N3Z
Name:	~{N}-[(10~{S})-3,4,5-trimethoxy-16-methylidene-14-oxatetracyclo[9.7.0.0^{2,7}.0^{13,17}]octadeca-1(18),2,4,6,11,13(17)-hexaen-10-yl]ethanamide
Formula:	C23 H25 N O5
SMILES:	COc1cc2CC[CH](NC(C)=O)c3cc4OCC(=C)c4cc3c2c(OC)c1OC
InChi:	InChI=1S/C23H25NO5/c1-12-11-29-19-10-16-17(9-15(12)19)21-14(6-7-18(16)24-13(2)25)8-20(26-3)22(27-4)23(21)28-5/h8-10,18H,1,6-7,11H2,2-5H3,(H,24,25)/t18-/m0/s1
Definition date:	2019-11-11
Last modified:	2020-08-28
Release date:	2020-09-02
Identifier:	~{N}-[(10~{S})-3,4,5-trimethoxy-16-methylidene-14-oxatetracyclo[9.7.0.0^{2,7}.0^{13,17}]octadeca-1(18),2,4,6,11,13(17)-hexaen-10-yl]ethanamide

PK5

PK5
Name:	2-ethyl-~{N}-[[4-[4-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]piperidin-1-yl]phenyl]methyl]-1,2,3,5,6,7,8,8~{a}-octahydroimidazo[1,2-a]pyridine-3-carboxamide
Formula:	C27 H37 Cl N6 O3
SMILES:	CCC1NC2CCC(Cl)CN2C1C(=O)NCc3ccc(cc3)N4CCC(CC4)N5C=C(C)C(=O)NC5=O
InChi:	InChI=1S/C27H37ClN6O3/c1-3-22-24(34-16-19(28)6-9-23(34)30-22)26(36)29-14-18-4-7-20(8-5-18)32-12-10-21(11-13-32)33-15-17(2)25(35)31-27(33)37/h4-5,7-8,15,19,21-24,30H,3,6,9-14,16H2,1-2H3,(H,29,36)(H,31,35,37)
Definition date:	2020-04-23
Last modified:	2020-08-28
Release date:	2020-09-02
Identifier:	6-chloranyl-2-ethyl-~{N}-[[4-[4-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]piperidin-1-yl]phenyl]methyl]-1,2,3,5,6,7,8,8~{a}-octahydroimidazo[1,2-a]pyridine-3-carboxamide

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

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

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

BWC

BWC
Name:	5-[(Z)-(5-fluoranyl-2-oxidanylidene-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
Formula:	C22 H25 F N4 O2
SMILES:	Cc1[nH]c(C=C2C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NCCN4CCCC4
InChi:	InChI=1S/C22H25FN4O2/c1-13-19(12-17-16-11-15(23)5-6-18(16)26-21(17)28)25-14(2)20(13)22(29)24-7-10-27-8-3-4-9-27/h5-6,11-12,25H,3-4,7-10H2,1-2H3,(H,24,29)(H,26,28)/b17-12-
Definition date:	2019-03-20
Last modified:	2020-08-28
Release date:	2020-09-02
Identifier:	5-[(~{Z})-(5-fluoranyl-2-oxidanylidene-1~{H}-indol-3-ylidene)methyl]-2,4-dimethyl-~{N}-(2-pyrrolidin-1-ylethyl)-1~{H}-pyrrole-3-carboxamide

DW9

DW9
Name:	2-azanyl-6-[(2-azanyl-4-oxidanyl-1,3-benzothiazol-6-yl)disulfanyl]-1,3-benzothiazol-4-ol
Formula:	C14 H10 N4 O2 S4
SMILES:	Nc1sc2cc(SSc3cc(O)c4nc(N)sc4c3)cc(O)c2n1
InChi:	InChI=1S/C14H10N4O2S4/c15-13-17-11-7(19)1-5(3-9(11)21-13)23-24-6-2-8(20)12-10(4-6)22-14(16)18-12/h1-4,19-20H,(H2,15,17)(H2,16,18)
Definition date:	2019-09-13
Last modified:	2020-08-28
Release date:	2020-09-02
Identifier:	2-azanyl-6-[(2-azanyl-4-oxidanyl-1,3-benzothiazol-6-yl)disulfanyl]-1,3-benzothiazol-4-ol

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