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M0V

M0V
Name:	7-[(2S)-2-hydroxy-3-(morpholin-4-yl)propyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Formula:	C14 H21 N5 O4
SMILES:	O=C2N(C)C(=O)c3n(CC(O)CN1CCOCC1)cnc3N2C
InChi:	InChI=1S/C14H21N5O4/c1-16-12-11(13(21)17(2)14(16)22)19(9-15-12)8-10(20)7-18-3-5-23-6-4-18/h9-10,20H,3-8H2,1-2H3/t10-/m0/s1
Definition date:	2019-03-18
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	7-[(2S)-2-hydroxy-3-(morpholin-4-yl)propyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

OHY

OHY
Name:	6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-propanoylpiperazin-1-yl)-1-[2-(propan-2-yl)phenyl]quinazolin-2(1H)-one
Formula:	C30 H30 Cl F N4 O3
SMILES:	CC(C)c1c(cccc1)N3c2cc(c(cc2C(=NC3=O)N4CCN(CC4)C(CC)=O)Cl)c5c(F)cccc5O
InChi:	InChI=1S/C30H30ClFN4O3/c1-4-27(38)34-12-14-35(15-13-34)29-21-16-22(31)20(28-23(32)9-7-11-26(28)37)17-25(21)36(30(39)33-29)24-10-6-5-8-19(24)18(2)3/h5-11,16-18,37H,4,12-15H2,1-3H3
Definition date:	2019-06-25
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-propanoylpiperazin-1-yl)-1-[2-(propan-2-yl)phenyl]quinazolin-2(1H)-one

M1D

M1D
Name:	4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)butanoic acid
Formula:	C11 H14 N4 O4
SMILES:	O=C1N(C(=O)c2c(N1C)ncn2CCCC(O)=O)C
InChi:	InChI=1S/C11H14N4O4/c1-13-9-8(10(18)14(2)11(13)19)15(6-12-9)5-3-4-7(16)17/h6H,3-5H2,1-2H3,(H,16,17)
Definition date:	2019-03-18
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)butanoic acid

OJ1

OJ1
Name:	1-{4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-phenylphthalazin-1-yl]piperazin-1-yl}propan-1-one
Formula:	C27 H24 Cl F N4 O2
SMILES:	CCC(N1CCN(CC1)c2c5c(c(nn2)c3ccccc3)cc(c4c(cccc4F)O)c(Cl)c5)=O
InChi:	InChI=1S/C27H24ClFN4O2/c1-2-24(35)32-11-13-33(14-12-32)27-19-16-21(28)20(25-22(29)9-6-10-23(25)34)15-18(19)26(30-31-27)17-7-4-3-5-8-17/h3-10,15-16,34H,2,11-14H2,1H3
Definition date:	2019-06-25
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	1-{4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-phenylphthalazin-1-yl]piperazin-1-yl}propan-1-one

OZG

OZG
Name:	[6-(3-methoxyphenoxy)-1-benzofuran-3-yl]acetic acid
Formula:	C17 H14 O5
SMILES:	c2c(cc1c(c(CC(O)=O)co1)c2)Oc3cc(OC)ccc3
InChi:	InChI=1S/C17H14O5/c1-20-12-3-2-4-13(8-12)22-14-5-6-15-11(7-17(18)19)10-21-16(15)9-14/h2-6,8-10H,7H2,1H3,(H,18,19)
Definition date:	2019-07-22
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	[6-(3-methoxyphenoxy)-1-benzofuran-3-yl]acetic acid

OZM

OZM
Name:	(6-benzyl-1-benzofuran-3-yl)acetic acid
Formula:	C17 H14 O3
SMILES:	C(c1ccc2c(CC(O)=O)coc2c1)c3ccccc3
InChi:	InChI=1S/C17H14O3/c18-17(19)10-14-11-20-16-9-13(6-7-15(14)16)8-12-4-2-1-3-5-12/h1-7,9,11H,8,10H2,(H,18,19)
Definition date:	2019-07-22
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	(6-benzyl-1-benzofuran-3-yl)acetic acid

M3B

M3B
Name:	(1~{S})-~{N}'-(4-azanylbutyl)-~{N}"-(2-methoxyethyl)methanetriamine
Formula:	C8 H22 N4 O
SMILES:	COCCN[CH](N)NCCCCN
InChi:	InChI=1S/C8H22N4O/c1-13-7-6-12-8(10)11-5-3-2-4-9/h8,11-12H,2-7,9-10H2,1H3/t8-/m0/s1
Definition date:	2019-10-02
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	(1~{S})-~{N}'-(4-azanylbutyl)-~{N}"-(2-methoxyethyl)methanetriamine

QNL

QNL
Name:	~{N}-[2-methanoyl-4-(2-methylpropoxy)quinolin-8-yl]ethanamide
Formula:	C16 H18 N2 O3
SMILES:	CC(C)COc1cc(C=O)nc2c(NC(C)=O)cccc12
InChi:	InChI=1S/C16H18N2O3/c1-10(2)9-21-15-7-12(8-19)18-16-13(15)5-4-6-14(16)17-11(3)20/h4-8,10H,9H2,1-3H3,(H,17,20)
Definition date:	2018-12-04
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	~{N}-[2-methanoyl-4-(2-methylpropoxy)quinolin-8-yl]ethanamide

HW2

HW2
Name:	isoquercetin
Formula:	C21 H20 O12
SMILES:	OC[CH]1O[CH](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1
Definition date:	2018-12-28
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	2-[3,4-bis(oxidanyl)phenyl]-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,7-bis(oxidanyl)chromen-4-one

HWB

HWB
Name:	cyanidin
Formula:	C15 H11 O6
SMILES:	Oc1cc(O)c2cc(O)c([o+]c2c1)c3ccc(O)c(O)c3
InChi:	InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1
Definition date:	2018-12-29
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	2-[3,4-bis(oxidanyl)phenyl]chromenylium-3,5,7-triol

71O

71O
Name:	pyrimidin-2-ol
Formula:	C4 H4 N2 O
SMILES:	c1ccnc(n1)O
InChi:	InChI=1S/C4H4N2O/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)
Definition date:	2016-08-11
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	pyrimidin-2-ol

A6Y

A6Y
Name:	(S)-{1-[(2,5-dimethylphenyl)methyl]-1H-benzimidazol-2-yl}(pyridin-4-yl)methanol
Formula:	C22 H21 N3 O
SMILES:	c1cccc3c1n(Cc2c(ccc(c2)C)C)c(n3)C(O)c4ccncc4
InChi:	InChI=1S/C22H21N3O/c1-15-7-8-16(2)18(13-15)14-25-20-6-4-3-5-19(20)24-22(25)21(26)17-9-11-23-12-10-17/h3-13,21,26H,14H2,1-2H3/t21-/m0/s1
Definition date:	2017-07-08
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	(S)-{1-[(2,5-dimethylphenyl)methyl]-1H-benzimidazol-2-yl}(pyridin-4-yl)methanol

A7A

A7A
Name:	(R)-{1-[(2,5-dimethylphenyl)methyl]-6-(1-methyl-1H-pyrazol-4-yl)-1H-benzimidazol-2-yl}(pyridin-4-yl)methanol
Formula:	C26 H25 N5 O
SMILES:	OC(c1n(c2c(n1)ccc(c2)c3cnn(c3)C)Cc4c(ccc(c4)C)C)c5ccncc5
InChi:	InChI=1S/C26H25N5O/c1-17-4-5-18(2)21(12-17)16-31-24-13-20(22-14-28-30(3)15-22)6-7-23(24)29-26(31)25(32)19-8-10-27-11-9-19/h4-15,25,32H,16H2,1-3H3/t25-/m1/s1
Definition date:	2017-07-08
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	(R)-{1-[(2,5-dimethylphenyl)methyl]-6-(1-methyl-1H-pyrazol-4-yl)-1H-benzimidazol-2-yl}(pyridin-4-yl)methanol

A7M

A7M
Name:	{1-[(2,5-dimethylphenyl)methyl]-1H-benzimidazol-2-yl}methanol
Formula:	C17 H18 N2 O
SMILES:	c3(Cn1c(CO)nc2ccccc12)cc(C)ccc3C
InChi:	InChI=1S/C17H18N2O/c1-12-7-8-13(2)14(9-12)10-19-16-6-4-3-5-15(16)18-17(19)11-20/h3-9,20H,10-11H2,1-2H3
Definition date:	2017-07-08
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	{1-[(2,5-dimethylphenyl)methyl]-1H-benzimidazol-2-yl}methanol

9JY

9JY
Name:	(2S)-3-[(3S)-1-(ethylsulfonyl)piperidin-3-yl]-2-{[3-(4-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino}propan-1-ol
Formula:	C23 H31 N5 O3 S
SMILES:	C(S(=O)(=O)N1CCCC(C1)CC(Nc2c4n(ccn2)c(c3ccc(cc3)C)cn4)CO)C
InChi:	InChI=1S/C23H31N5O3S/c1-3-32(30,31)27-11-4-5-18(15-27)13-20(16-29)26-22-23-25-14-21(28(23)12-10-24-22)19-8-6-17(2)7-9-19/h6-10,12,14,18,20,29H,3-5,11,13,15-16H2,1-2H3,(H,24,26)/t18-,20-/m0/s1
Definition date:	2017-05-16
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	(2S)-3-[(3S)-1-(ethylsulfonyl)piperidin-3-yl]-2-{[3-(4-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino}propan-1-ol

9K1

9K1
Name:	(2S)-2-{[3-(4-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino}-3-(pyridin-3-yl)propan-1-ol
Formula:	C21 H21 N5 O
SMILES:	c31n(ccnc1NC(Cc2cccnc2)CO)c(cn3)c4ccc(C)cc4
InChi:	InChI=1S/C21H21N5O/c1-15-4-6-17(7-5-15)19-13-24-21-20(23-9-10-26(19)21)25-18(14-27)11-16-3-2-8-22-12-16/h2-10,12-13,18,27H,11,14H2,1H3,(H,23,25)/t18-/m0/s1
Definition date:	2017-05-16
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	(2S)-2-{[3-(4-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino}-3-(pyridin-3-yl)propan-1-ol

B5C

B5C
Name:	2-oxo-2H-1,3-benzoxathiol-5-yl acetate
Formula:	C9 H6 O4 S
SMILES:	C2(Sc1cc(OC(C)=O)ccc1O2)=O
InChi:	InChI=1S/C9H6O4S/c1-5(10)12-6-2-3-7-8(4-6)14-9(11)13-7/h2-4H,1H3
Definition date:	2019-01-15
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	2-oxo-2H-1,3-benzoxathiol-5-yl acetate

KZB

KZB
Name:	(2~{S},3~{R},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-[(1~{S},2~{R},3~{R},4~{R},5'~{S},6~{S},7~{R},8~{S},9~{R},12~{R},13~{R},15~{S},16~{S},18~{R})-5',7,9,13-tetramethyl-3,15-bis(oxidanyl)spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-16-yl]oxy-oxane-3,4,5-triol
Formula:	C33 H54 O10
SMILES:	C[CH]1CC[C]2(OC1)O[CH]3[CH](O)[CH]4[CH]5CC[CH]6C[CH](O[CH]7O[CH](CO)[CH](O)[CH](O)[CH]7O)[CH](O)C[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C
InChi:	InChI=1S/C33H54O10/c1-15-7-10-33(40-14-15)16(2)23-29(43-33)26(37)24-18-6-5-17-11-21(41-30-28(39)27(38)25(36)22(13-34)42-30)20(35)12-32(17,4)19(18)8-9-31(23,24)3/h15-30,34-39H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20-,21-,22-,23+,24-,25-,26+,27+,28-,29+,30-,31-,32+,33-/m0/s1
Definition date:	2019-07-06
Last modified:	2019-12-13
Release date:	2019-12-18
Identifier:	(2~{S},3~{R},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-[(1~{S},2~{R},3~{R},4~{R},5'~{S},6~{S},7~{R},8~{S},9~{R},12~{R},13~{R},15~{S},16~{S},18~{R})-5',7,9,13-tetramethyl-3,15-bis(oxidanyl)spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-16-yl]oxy-oxane-3,4,5-triol

KZE

KZE
Name:	[(3~{R},6~{Z},10~{Z},14~{Z},18~{Z})-3,7,11,15,19,23-hexamethyltetracosa-6,10,14,18,22-pentaenyl] dihydrogen phosphate
Formula:	C30 H53 O4 P
SMILES:	C[CH](CCO[P](O)(O)=O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
InChi:	InChI=1S/C30H53O4P/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-34-35(31,32)33/h13,15,17,19,21,30H,8-12,14,16,18,20,22-24H2,1-7H3,(H2,31,32,33)/b26-15-,27-17-,28-19-,29-21-/t30-/m1/s1
Definition date:	2019-07-06
Last modified:	2019-12-13
Release date:	2019-12-18
Identifier:	[(3~{R},6~{Z},10~{Z},14~{Z},18~{Z})-3,7,11,15,19,23-hexamethyltetracosa-6,10,14,18,22-pentaenyl] dihydrogen phosphate

QPD

QPD
Name:	(2R)-2-[2-(1H-indole-3-carbonyl)hydrazinyl]-2-phenylacetamide
Formula:	C17 H16 N4 O2
SMILES:	c2ccc3ncc(C(=O)NNC(c1ccccc1)C(=O)N)c3c2
InChi:	InChI=1S/C17H16N4O2/c18-16(22)15(11-6-2-1-3-7-11)20-21-17(23)13-10-19-14-9-5-4-8-12(13)14/h1-10,15,19-20H,(H2,18,22)(H,21,23)/t15-/m1/s1
Definition date:	2019-12-05
Last modified:	2019-12-13
Release date:	2019-12-18
Identifier:	(2R)-2-[2-(1H-indole-3-carbonyl)hydrazinyl]-2-phenylacetamide

L2Q

L2Q
Name:	[(1~{R})-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2~{S})-1-[[(1~{R},4~{a}~{R},8~{a}~{R})-4-oxidanylidene-2,3,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-naphthalen-1-yl]carbonyl]piperidine-2-carboxylate
Formula:	C40 H54 N2 O8
SMILES:	COc1ccc(CC[CH](OC(=O)[CH]2CCCCN2C(=O)[CH]3CCC(=O)[CH]4CCCC[CH]34)c5cccc(OCCN6CCOCC6)c5)cc1OC
InChi:	InChI=1S/C40H54N2O8/c1-46-37-18-14-28(26-38(37)47-2)13-17-36(29-8-7-9-30(27-29)49-25-22-41-20-23-48-24-21-41)50-40(45)34-12-5-6-19-42(34)39(44)33-15-16-35(43)32-11-4-3-10-31(32)33/h7-9,14,18,26-27,31-34,36H,3-6,10-13,15-17,19-25H2,1-2H3/t31-,32-,33-,34+,36-/m1/s1
Definition date:	2019-07-16
Last modified:	2019-12-13
Release date:	2019-12-18
Identifier:	[(1~{R})-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2~{S})-1-[[(1~{R},4~{a}~{R},8~{a}~{R})-4-oxidanylidene-2,3,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-naphthalen-1-yl]carbonyl]piperidine-2-carboxylate

N5D

N5D
Name:	N-cyclopropyl-2-(4-{[(5-methyl-1,2-oxazol-3-yl)carbamoyl]amino}-1H-pyrazol-1-yl)acetamide
Formula:	C13 H16 N6 O3
SMILES:	N(c1cn(nc1)CC(NC2CC2)=O)C(Nc3cc(C)on3)=O
InChi:	InChI=1S/C13H16N6O3/c1-8-4-11(18-22-8)17-13(21)16-10-5-14-19(6-10)7-12(20)15-9-2-3-9/h4-6,9H,2-3,7H2,1H3,(H,15,20)(H2,16,17,18,21)
Definition date:	2019-05-03
Last modified:	2019-12-13
Release date:	2019-12-18
Identifier:	N-cyclopropyl-2-(4-{[(5-methyl-1,2-oxazol-3-yl)carbamoyl]amino}-1H-pyrazol-1-yl)acetamide

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

N5S

N5S
Name:	N-(5-methyl-1,2-oxazol-3-yl)-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]urea
Formula:	C14 H16 F3 N3 O4
SMILES:	N(C(NCCC(c1oc(C)cc1)(O)C(F)(F)F)=O)c2cc(C)on2
InChi:	InChI=1S/C14H16F3N3O4/c1-8-3-4-10(23-8)13(22,14(15,16)17)5-6-18-12(21)19-11-7-9(2)24-20-11/h3-4,7,22H,5-6H2,1-2H3,(H2,18,19,20,21)/t13-/m0/s1
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'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]urea

N5V

N5V
Name:	N-ethyl-N'-1,3-thiazol-2-ylurea
Formula:	C6 H9 N3 O S
SMILES:	N(C(NCC)=O)c1nccs1
InChi:	InChI=1S/C6H9N3OS/c1-2-7-5(10)9-6-8-3-4-11-6/h3-4H,2H2,1H3,(H2,7,8,9,10)
Definition date:	2019-05-03
Last modified:	2019-12-13
Release date:	2019-12-18
Identifier:	N-ethyl-N'-1,3-thiazol-2-ylurea

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