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U4V

U4V
Name:	3'-deoxy-3'-(4-{[(4-sulfamoylphenyl)amino]methyl}-1H-1,2,3-triazol-1-yl)thymidine
Formula:	C19 H23 N7 O6 S
SMILES:	c1(S(=O)(=O)N)ccc(cc1)NCc4nnn(C3CC(N2C=C(C(=O)NC2=O)C)OC3CO)c4
InChi:	InChI=1S/C19H23N7O6S/c1-11-8-25(19(29)22-18(11)28)17-6-15(16(10-27)32-17)26-9-13(23-24-26)7-21-12-2-4-14(5-3-12)33(20,30)31/h2-5,8-9,15-17,21,27H,6-7,10H2,1H3,(H2,20,30,31)(H,22,28,29)/t15-,16+,17+/m0/s1
Definition date:	2020-04-21
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	3'-deoxy-3'-(4-{[(4-sulfamoylphenyl)amino]methyl}-1H-1,2,3-triazol-1-yl)thymidine

V9S

V9S
Name:	6-[(8E)-8-{2-[4-(benzylcarbamoyl)-1,3-thiazol-2-yl]hydrazinylidene}-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(2-phenylethoxy)pyridine-2-carboxylic acid
Formula:	C35 H31 N5 O4 S
SMILES:	s5c(N/N=C4/c3c(ccc(c1ccc(c(C(O)=O)n1)OCCc2ccccc2)c3)CCC4)nc(c5)C(NCc6ccccc6)=O
InChi:	InChI=1S/C35H31N5O4S/c41-33(36-21-24-10-5-2-6-11-24)30-22-45-35(38-30)40-39-29-13-7-12-25-14-15-26(20-27(25)29)28-16-17-31(32(37-28)34(42)43)44-19-18-23-8-3-1-4-9-23/h1-6,8-11,14-17,20,22H,7,12-13,18-19,21H2,(H,36,41)(H,38,40)(H,42,43)/b39-29+
Definition date:	2020-07-21
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	6-[(8E)-8-{2-[4-(benzylcarbamoyl)-1,3-thiazol-2-yl]hydrazinylidene}-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(2-phenylethoxy)pyridine-2-carboxylic acid

WEM

WEM
Name:	methyl 7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo[cd,f]azulene-9-carboxylate
Formula:	C24 H20 F2 N4 O5 S
SMILES:	C13=CN(C(=O)c2c1c(cn2)CN(c4c3cc(CS(C)(=O)=O)c(c4)C(=O)OC)c5c(F)cc(cn5)F)C
InChi:	InChI=1S/C24H20F2N4O5S/c1-29-10-17-16-4-12(11-36(3,33)34)15(24(32)35-2)6-19(16)30(22-18(26)5-14(25)8-28-22)9-13-7-27-21(20(13)17)23(29)31/h4-8,10,27H,9,11H2,1-3H3
Definition date:	2020-10-21
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	methyl 7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo[cd,f]azulene-9-carboxylate

WEP

WEP
Name:	N-[11-({7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo[cd,f]azulene-9-carbonyl}amino)undecanoyl]-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide
Formula:	C56 H67 F2 N9 O8 S2
SMILES:	c8sc(c1ccc(cc1)CNC(C2CC(O)CN2C(C(C(C)(C)C)NC(=O)CCCCCCCCCCNC(=O)c3cc5c(cc3CS(C)(=O)=O)C4=CN(C(c7c4c(CN5c6c(F)cc(F)cn6)cn7)=O)C)=O)=O)c(C)n8
InChi:	InChI=1S/C56H67F2N9O8S2/c1-33-49(76-32-63-33)35-18-16-34(17-19-35)25-62-53(71)45-23-39(68)29-67(45)55(73)50(56(2,3)4)64-46(69)15-13-11-9-7-8-10-12-14-20-59-52(70)40-24-44-41(21-36(40)31-77(6,74)75)42-30-65(5)54(72)48-47(42)37(26-60-48)28-66(44)51-43(58)22-38(57)27-61-51/h16-19,21-22,24,26-27,30,32,39,45,50,60,68H,7-15,20,23,25,28-29,31H2,1-6H3,(H,59,70)(H,62,71)(H,64,69)/t39-,45+,50-/m1/s1
Definition date:	2020-10-21
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	N-[11-({7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo[cd,f]azulene-9-carbonyl}amino)undecanoyl]-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide

P4H

P4H
Name:	[2,4-bis(oxidanyl)phenyl]-[3,4-bis(oxidanyl)phenyl]methanone
Formula:	C13 H10 O5
SMILES:	Oc1ccc(c(O)c1)C(=O)c2ccc(O)c(O)c2
InChi:	InChI=1S/C13H10O5/c14-8-2-3-9(11(16)6-8)13(18)7-1-4-10(15)12(17)5-7/h1-6,14-17H
Definition date:	2020-04-15
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	[2,4-bis(oxidanyl)phenyl]-[3,4-bis(oxidanyl)phenyl]methanone

X3M

X3M
Name:	(2R)-2-[2-(4-tert-butylphenyl)ethyl]-2-hydroxybutanedioic acid
Formula:	C16 H22 O5
SMILES:	C(c1ccc(cc1)C(C)(C)C)CC(C(O)=O)(CC(O)=O)O
InChi:	InChI=1S/C16H22O5/c1-15(2,3)12-6-4-11(5-7-12)8-9-16(21,14(19)20)10-13(17)18/h4-7,21H,8-10H2,1-3H3,(H,17,18)(H,19,20)/t16-/m1/s1
Definition date:	2020-11-24
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	(2R)-2-[2-(4-tert-butylphenyl)ethyl]-2-hydroxybutanedioic acid

XB7

XB7
Name:	1-[(4-fluorophenyl)methyl]-N-{1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}-1H-benzimidazol-2-amine
Formula:	C28 H31 F N4 O
SMILES:	COc1ccc(cc1)CCN2CCC(CC2)Nc4n(c3c(cccc3)n4)Cc5ccc(cc5)F
InChi:	InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)
Definition date:	2020-12-08
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	1-[(4-fluorophenyl)methyl]-N-{1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}-1H-benzimidazol-2-amine

XR8

XR8
Name:	5-[(azetidin-3-yl)amino]-2-methyl-N-[(1R)-1-(3-{5-[(pyrrolidin-1-yl)methyl]thiophen-2-yl}phenyl)ethyl]benzamide
Formula:	C28 H34 N4 O S
SMILES:	CC(NC(c1cc(ccc1C)NC2CNC2)=O)c5cc(c3sc(cc3)CN4CCCC4)ccc5
InChi:	InChI=1S/C28H34N4OS/c1-19-8-9-23(31-24-16-29-17-24)15-26(19)28(33)30-20(2)21-6-5-7-22(14-21)27-11-10-25(34-27)18-32-12-3-4-13-32/h5-11,14-15,20,24,29,31H,3-4,12-13,16-18H2,1-2H3,(H,30,33)/t20-/m1/s1
Definition date:	2021-01-12
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	5-[(azetidin-3-yl)amino]-2-methyl-N-[(1R)-1-(3-{5-[(pyrrolidin-1-yl)methyl]thiophen-2-yl}phenyl)ethyl]benzamide

XT7

XT7
Name:	5-[(azetidin-3-yl)amino]-N-[(1R)-1-{3-[5-({[(1S,3R)-3-hydroxycyclopentyl]amino}methyl)thiophen-2-yl]phenyl}ethyl]-2-methylbenzamide
Formula:	C29 H36 N4 O2 S
SMILES:	CC(NC(c1cc(ccc1C)NC2CNC2)=O)c3cc(ccc3)c5ccc(CNC4CC(CC4)O)s5
InChi:	InChI=1S/C29H36N4O2S/c1-18-6-7-23(33-24-15-30-16-24)14-27(18)29(35)32-19(2)20-4-3-5-21(12-20)28-11-10-26(36-28)17-31-22-8-9-25(34)13-22/h3-7,10-12,14,19,22,24-25,30-31,33-34H,8-9,13,15-17H2,1-2H3,(H,32,35)/t19-,22+,25-/m1/s1
Definition date:	2021-01-12
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	5-[(azetidin-3-yl)amino]-N-[(1R)-1-{3-[5-({[(1S,3R)-3-hydroxycyclopentyl]amino}methyl)thiophen-2-yl]phenyl}ethyl]-2-methylbenzamide

EY6

EY6
Name:	5-(2-fluoranylethoxy)-1H-indole
Formula:	C10 H10 F N O
SMILES:	FCCOc1ccc2[nH]ccc2c1
InChi:	InChI=1S/C10H10FNO/c11-4-6-13-9-1-2-10-8(7-9)3-5-12-10/h1-3,5,7,12H,4,6H2
Definition date:	2020-02-18
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	5-(2-fluoranylethoxy)-1~{H}-indole

EY9

EY9
Name:	5-(2-methoxyethoxy)-1H-indole
Formula:	C11 H13 N O2
SMILES:	COCCOc1ccc2[nH]ccc2c1
InChi:	InChI=1S/C11H13NO2/c1-13-6-7-14-10-2-3-11-9(8-10)4-5-12-11/h2-5,8,12H,6-7H2,1H3
Definition date:	2020-02-18
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	5-(2-methoxyethoxy)-1~{H}-indole

EYF

EYF
Name:	1-[(3-methoxyphenyl)methyl]-~{N}-oxidanyl-pyrrolo[2,3-b]pyridine-5-carboxamide
Formula:	C16 H15 N3 O3
SMILES:	COc1cccc(Cn2ccc3cc(cnc23)C(=O)NO)c1
InChi:	InChI=1S/C16H15N3O3/c1-22-14-4-2-3-11(7-14)10-19-6-5-12-8-13(16(20)18-21)9-17-15(12)19/h2-9,21H,10H2,1H3,(H,18,20)
Definition date:	2020-02-19
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	1-[(3-methoxyphenyl)methyl]-~{N}-oxidanyl-pyrrolo[2,3-b]pyridine-5-carboxamide

EYL

EYL
Name:	~{N}-oxidanyl-1-(phenylmethyl)pyrrolo[2,3-b]pyridine-4-carboxamide
Formula:	C15 H13 N3 O2
SMILES:	ONC(=O)c1ccnc2n(Cc3ccccc3)ccc12
InChi:	InChI=1S/C15H13N3O2/c19-15(17-20)13-6-8-16-14-12(13)7-9-18(14)10-11-4-2-1-3-5-11/h1-9,20H,10H2,(H,17,19)
Definition date:	2020-02-19
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	~{N}-oxidanyl-1-(phenylmethyl)pyrrolo[2,3-b]pyridine-4-carboxamide

EZU

EZU
Name:	1-cyclopentyl-6-[[(2R)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxidanylidene-propan-2-yl]amino]-5H-pyrazolo[3,4-d]pyrimidin-4-one
Formula:	C18 H24 N6 O3
SMILES:	C[CH](NC1=Nc2n(ncc2C(=O)N1)C3CCCC3)C(=O)N4CC5(COC5)C4
InChi:	InChI=1S/C18H24N6O3/c1-11(16(26)23-7-18(8-23)9-27-10-18)20-17-21-14-13(15(25)22-17)6-19-24(14)12-4-2-3-5-12/h6,11-12H,2-5,7-10H2,1H3,(H2,20,21,22,25)/t11-/m1/s1
Definition date:	2020-02-28
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	1-cyclopentyl-6-[[(2~{R})-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxidanylidene-propan-2-yl]amino]-5~{H}-pyrazolo[3,4-d]pyrimidin-4-one

F05

F05
Name:	1H-isoindol-3-amine
Formula:	C8 H8 N2
SMILES:	c1cccc2c1cnc2N
InChi:	InChI=1S/C8H8N2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2,(H2,9,10)
Definition date:	2010-11-15
Last modified:	2021-02-16
Identifier:	2H-isoindol-1-amine

Y3P

Y3P
Name:	(~{Z})-2-oxidanylbut-2-enedioic acid
Formula:	C4 H4 O5
SMILES:	OC(=O)C=C(O)C(O)=O
InChi:	InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1,5H,(H,6,7)(H,8,9)/b2-1-
Definition date:	2021-02-01
Last modified:	2021-02-12
Release date:	2021-02-17
Identifier:	(~{Z})-2-oxidanylbut-2-enedioic acid

Y3V

Y3V
Name:	(2S)-N-(cyclopropylmethyl)-2-methyl-4-(1-methyl-1H-pyrrole-2-carbonyl)piperazine-1-carboxamide
Formula:	C16 H24 N4 O2
SMILES:	N3(C(=O)c1cccn1C)CCN(C(=O)NCC2CC2)C(C)C3
InChi:	InChI=1S/C16H24N4O2/c1-12-11-19(15(21)14-4-3-7-18(14)2)8-9-20(12)16(22)17-10-13-5-6-13/h3-4,7,12-13H,5-6,8-11H2,1-2H3,(H,17,22)/t12-/m0/s1
Definition date:	2021-02-03
Last modified:	2021-02-12
Release date:	2021-02-17
Identifier:	(2S)-N-(cyclopropylmethyl)-2-methyl-4-(1-methyl-1H-pyrrole-2-carbonyl)piperazine-1-carboxamide

Y44

Y44
Name:	N-[(pyridin-3-yl)methyl]-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
Formula:	C16 H18 N4 O2 S
SMILES:	N(Cc1cccnc1)C(N3CCN(C(=O)c2cccs2)CC3)=O
InChi:	InChI=1S/C16H18N4O2S/c21-15(14-4-2-10-23-14)19-6-8-20(9-7-19)16(22)18-12-13-3-1-5-17-11-13/h1-5,10-11H,6-9,12H2,(H,18,22)
Definition date:	2021-02-03
Last modified:	2021-02-12
Release date:	2021-02-17
Identifier:	N-[(pyridin-3-yl)methyl]-4-(thiophene-2-carbonyl)piperazine-1-carboxamide

Y47

Y47
Name:	4-(5-methylfuran-2-carbonyl)-N-[(pyridin-3-yl)methyl]piperazine-1-carboxamide
Formula:	C17 H20 N4 O3
SMILES:	N1(CCN(CC1)C(NCc2cnccc2)=O)C(c3ccc(C)o3)=O
InChi:	InChI=1S/C17H20N4O3/c1-13-4-5-15(24-13)16(22)20-7-9-21(10-8-20)17(23)19-12-14-3-2-6-18-11-14/h2-6,11H,7-10,12H2,1H3,(H,19,23)
Definition date:	2021-02-03
Last modified:	2021-02-12
Release date:	2021-02-17
Identifier:	4-(5-methylfuran-2-carbonyl)-N-[(pyridin-3-yl)methyl]piperazine-1-carboxamide

NWS

NWS
Name:	Moco-AMP
Formula:	C20 H26 Mo N10 O15 P2 S2
SMILES:	NC1=NC2=C(N[CH]3[CH](N2)O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)C7=C3S[Mo](O)(O)(=O)S7)C(=O)N1
InChi:	InChI=1S/C20H26N10O12P2S2.Mo.2H2O.O/c21-14-8-16(24-3-23-14)30(4-25-8)19-11(32)10(31)5(41-19)1-38-43(34,35)42-44(36,37)39-2-6-12(45)13(46)7-18(40-6)27-15-9(26-7)17(33)29-20(22)28-15
Definition date:	2018-12-03
Last modified:	2021-02-12
Release date:	2021-02-17
Identifier:	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(1~{R},10~{R},16~{R})-5-azanyl-13,13-bis(oxidanyl)-7,13-bis(oxidanylidene)-17-oxa-12,14-dithia-2,4,6,9-tetraza-13$l^{6}-molybdatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-3(8),4,11(15)-trien-16-yl]methyl hydrogen phosphate

O5Z

O5Z
Name:	(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-bromanylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
Formula:	C19 H22 Br N3 O3
SMILES:	N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3oc(Br)cc3
InChi:	InChI=1S/C19H22BrN3O3/c20-17-9-8-14(26-17)12-22-18(24)16-7-4-10-23(16)19(25)15(21)11-13-5-2-1-3-6-13/h1-3,5-6,8-9,15-16H,4,7,10-12,21H2,(H,22,24)/t15-,16+/m1/s1
Definition date:	2020-02-10
Last modified:	2021-02-12
Release date:	2021-02-17
Identifier:	(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-bromanylfuran-2-yl)methyl]pyrrolidine-2-carboxamide

GKC

GKC
Name:	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-6-(cyclohexylmethoxy)-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Formula:	C19 H34 O11
SMILES:	OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OCC3CCCCC3)O[CH]2CO)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C19H34O11/c20-6-10-12(22)13(23)15(25)19(28-10)30-17-11(7-21)29-18(16(26)14(17)24)27-8-9-4-2-1-3-5-9/h9-26H,1-8H2/t10-,11-,12-,13+,14-,15-,16-,17-,18-,19-/m1/s1
Definition date:	2020-09-03
Last modified:	2021-02-12
Release date:	2021-02-17
Identifier:	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-6-(cyclohexylmethoxy)-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

R2K

R2K
Name:	(3-oxidanylidene-3-sodiooxy-propanoyl)oxysodium
Formula:	C3 H2 Na2 O4
SMILES:	[Na]OC(=O)CC(=O)O[Na]
InChi:	InChI=1S/C3H4O4.2Na/c4-2(5)1-3(6)7
Definition date:	2020-08-26
Last modified:	2021-02-12
Release date:	2021-02-17
Identifier:	(3-oxidanylidene-3-sodiooxy-propanoyl)oxysodium

R2Q

R2Q
Name:	3-(2-phenylimidazo[1,2-a]pyridin-6-yl)benzenecarbonitrile
Formula:	C20 H13 N3
SMILES:	N#Cc1cccc(c1)c2ccc3nc(cn3c2)c4ccccc4
InChi:	InChI=1S/C20H13N3/c21-12-15-5-4-8-17(11-15)18-9-10-20-22-19(14-23(20)13-18)16-6-2-1-3-7-16/h1-11,13-14H
Definition date:	2020-08-26
Last modified:	2021-02-12
Release date:	2021-02-17
Identifier:	3-(2-phenylimidazo[1,2-a]pyridin-6-yl)benzenecarbonitrile

R5S

R5S
Name:	3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile
Formula:	C23 H26 N8
SMILES:	N(c2ccc(C1CCNCC1)cc2)c5nc3NCCc3c(c4cnn(CCC#N)c4)n5
InChi:	InChI=1S/C23H26N8/c24-9-1-13-31-15-18(14-27-31)21-20-8-12-26-22(20)30-23(29-21)28-19-4-2-16(3-5-19)17-6-10-25-11-7-17/h2-5,14-15,17,25H,1,6-8,10-13H2,(H2,26,28,29,30)
Definition date:	2020-01-30
Last modified:	2021-02-12
Release date:	2021-02-17
Identifier:	3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile

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