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TV1

TV1
Name:	N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-1-methylazetidine-3-carboxamide
Formula:	C27 H37 N5 O4
SMILES:	c1ccc2c(c1)cc(c(n2)OC)c3cnc(n3)C(CCCCCC(CC)(O)O)NC(C4CN(C4)C)=O
InChi:	InChI=1S/C27H37N5O4/c1-4-27(34,35)13-9-5-6-12-22(30-25(33)19-16-32(2)17-19)24-28-15-23(29-24)20-14-18-10-7-8-11-21(18)31-26(20)36-3/h7-8,10-11,14-15,19,22,34-35H,4-6,9,12-13,16-17H2,1-3H3,(H,28,29)(H,30,33)/t22-/m0/s1
Definition date:	2020-04-01
Last modified:	2020-05-01
Release date:	2020-05-06
Identifier:	N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-1-methylazetidine-3-carboxamide

TV7

TV7
Name:	(1S)-N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-6-ethyl-6-azaspiro[2.5]octane-1-carboxamide
Formula:	C32 H45 N5 O4
SMILES:	C(C)C(CCCCCC(c3ncc(c1c(nc2c(c1)cccc2)OC)n3)NC(=O)C5CC45CCN(CC)CC4)(O)O
InChi:	InChI=1S/C32H45N5O4/c1-4-32(39,40)14-10-6-7-13-26(35-29(38)24-20-31(24)15-17-37(5-2)18-16-31)28-33-21-27(34-28)23-19-22-11-8-9-12-25(22)36-30(23)41-3/h8-9,11-12,19,21,24,26,39-40H,4-7,10,13-18,20H2,1-3H3,(H,33,34)(H,35,38)/t24-,26+/m1/s1
Definition date:	2020-04-01
Last modified:	2020-05-01
Release date:	2020-05-06
Identifier:	(1S)-N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-6-ethyl-6-azaspiro[2.5]octane-1-carboxamide

CU0

CU0
Name:	[(2~{R},3~{S},4~{S})-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate
Formula:	C5 H12 O10 P2
SMILES:	O[CH]1CO[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH]1O
InChi:	InChI=1S/C5H12O10P2/c6-3-1-13-4(5(3)7)2-14-17(11,12)15-16(8,9)10/h3-7H,1-2H2,(H,11,12)(H2,8,9,10)/t3-,4+,5-/m0/s1
Definition date:	2019-05-15
Last modified:	2020-05-01
Release date:	2020-05-06
Identifier:	[(2~{R},3~{S},4~{S})-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate

CUU

CUU
Name:	[(2~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-2-yl]methyl phosphono hydrogen phosphate
Formula:	C10 H15 N5 O9 P2
SMILES:	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)C[CH]3O
InChi:	InChI=1S/C10H15N5O9P2/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(23-10)2-22-26(20,21)24-25(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6+,10+/m0/s1
Definition date:	2019-05-15
Last modified:	2020-05-01
Release date:	2020-05-06
Identifier:	[(2~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-2-yl]methyl phosphono hydrogen phosphate

O6Y

O6Y
Name:	2-methyl-4-{4-[2-(morpholin-4-yl)-2-oxoethyl]phenoxy}benzonitrile
Formula:	C20 H20 N2 O3
SMILES:	c2(Oc1cc(C)c(cc1)C#N)ccc(cc2)CC(=O)N3CCOCC3
InChi:	InChI=1S/C20H20N2O3/c1-15-12-19(7-4-17(15)14-21)25-18-5-2-16(3-6-18)13-20(23)22-8-10-24-11-9-22/h2-7,12H,8-11,13H2,1H3
Definition date:	2019-06-14
Last modified:	2020-05-01
Release date:	2020-05-06
Identifier:	2-methyl-4-{4-[2-(morpholin-4-yl)-2-oxoethyl]phenoxy}benzonitrile

O8Y

O8Y
Name:	hexanal
Formula:	C6 H12 O
SMILES:	C(CC=O)CCC
InChi:	InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3
Definition date:	2019-06-18
Last modified:	2020-05-01
Release date:	2020-05-06
Identifier:	hexanal

PQH

PQH
Name:	2-methyl-5-(trifluoromethyl)-1~{H}-pyrrole-3-carboxylic acid
Formula:	C7 H6 F3 N O2
SMILES:	Cc1[nH]c(cc1C(O)=O)C(F)(F)F
InChi:	InChI=1S/C7H6F3NO2/c1-3-4(6(12)13)2-5(11-3)7(8,9)10/h2,11H,1H3,(H,12,13)
Definition date:	2020-04-27
Last modified:	2020-05-01
Release date:	2020-05-06
Identifier:	2-methyl-5-(trifluoromethyl)-1~{H}-pyrrole-3-carboxylic acid

PQK

PQK
Name:	1-cyclopropyl-2,5-dimethyl-pyrrole-3-carboxylic acid
Formula:	C10 H13 N O2
SMILES:	Cc1cc(C(O)=O)c(C)n1C2CC2
InChi:	InChI=1S/C10H13NO2/c1-6-5-9(10(12)13)7(2)11(6)8-3-4-8/h5,8H,3-4H2,1-2H3,(H,12,13)
Definition date:	2020-04-27
Last modified:	2020-05-01
Release date:	2020-05-06
Identifier:	1-cyclopropyl-2,5-dimethyl-pyrrole-3-carboxylic acid

PQZ

PQZ
Name:	1-(cyclopropylmethyl)-2,5-dimethyl-pyrrole-3-carboxylic acid
Formula:	C11 H15 N O2
SMILES:	Cc1cc(C(O)=O)c(C)n1CC2CC2
InChi:	InChI=1S/C11H15NO2/c1-7-5-10(11(13)14)8(2)12(7)6-9-3-4-9/h5,9H,3-4,6H2,1-2H3,(H,13,14)
Definition date:	2020-04-27
Last modified:	2020-05-01
Release date:	2020-05-06
Identifier:	1-(cyclopropylmethyl)-2,5-dimethyl-pyrrole-3-carboxylic acid

K9K

K9K
Name:	(10aR)-2-(((1r,4R)-4-((2-aminoethyl)amino)cyclohexyl)methyl)-6-carboxy-4-hydroxy-4,10a-dihydro-10H-benzo[5,6][1,2]oxaborinino[2,3-b][1,4,2]oxazaborol-4-uide
Formula:	C19 H27 B N3 O5
SMILES:	NCCN[CH]1CC[CH](CC1)CC2=N[CH]3Cc4cccc(C(O)=O)c4O[B-]3(O)O2
InChi:	InChI=1S/C19H27BN3O5/c21-8-9-22-14-6-4-12(5-7-14)10-17-23-16-11-13-2-1-3-15(19(24)25)18(13)28-20(16,26)27-17/h1-3,12,14,16,22,26H,4-11,21H2,(H,24,25)/q-1/t12-,14-,16-,20-/m0/s1
Definition date:	2019-05-08
Last modified:	2020-04-30
Release date:	2019-09-11
Identifier:	(7~{R})-5-[[4-(2-azanylethylamino)cyclohexyl]methyl]-3-oxidanyl-2,4-dioxa-6-aza-3-boranuidatricyclo[7.4.0.0^{3,7}]trideca-1(13),5,9,11-tetraene-13-carboxylic acid

60Z

60Z
Name:	(3R,4E,7E,10R,11S,12R,13S,16R,17R,24aS)-11,17-dihydroxy-10,12,16-trimethyl-3-[(2R)-1-phenylbutan-2-yl]-6,9,10,11,12,13,14,15,16,17,22,23,24,24a-tetradecahydro-3H-13,17-epoxypyrido[2,1-c][1,4]oxazacyclohenicosine-1,18,19(21H)-trione
Formula:	C36 H51 N O7
SMILES:	C14(OC(C(C(C(C)CC=CCC=CC(OC(C2CCCCN2C(=O)C1=O)=O)C(Cc3ccccc3)CC)O)C)CCC4C)O
InChi:	InChI=1S/C36H51NO7/c1-5-28(23-27-16-10-8-11-17-27)31-19-12-7-6-9-15-24(2)32(38)26(4)30-21-20-25(3)36(42,44-30)33(39)34(40)37-22-14-13-18-29(37)35(41)43-31/h6,8-12,16-17,19,24-26,28-32,38,42H,5,7,13-15,18,20-23H2,1-4H3/b9-6+,19-12+/t24-,25-,26+,28-,29+,30+,31+,32+,36-/m1/s1
Definition date:	2016-01-12
Last modified:	2020-04-24
Release date:	2020-04-29
Identifier:	(3R,4E,7E,10R,11S,12R,13S,16R,17R,24aS)-11,17-dihydroxy-10,12,16-trimethyl-3-[(2R)-1-phenylbutan-2-yl]-6,9,10,11,12,13,14,15,16,17,22,23,24,24a-tetradecahydro-3H-13,17-epoxypyrido[2,1-c][1,4]oxazacyclohenicosine-1,18,19(21H)-trione

LKQ

LKQ
Name:	~{N}-[3-[2-[(3-methoxy-1-methyl-pyrazol-4-yl)amino]-5-methyl-pyrimidin-4-yl]-1~{H}-indol-7-yl]-2-methyl-pyridine-3-carboxamide
Formula:	C25 H24 N8 O2
SMILES:	COc1nn(C)cc1Nc2ncc(C)c(n2)c3c[nH]c4c(NC(=O)c5cccnc5C)cccc34
InChi:	InChI=1S/C25H24N8O2/c1-14-11-28-25(30-20-13-33(3)32-24(20)35-4)31-21(14)18-12-27-22-17(18)7-5-9-19(22)29-23(34)16-8-6-10-26-15(16)2/h5-13,27H,1-4H3,(H,29,34)(H,28,30,31)
Definition date:	2019-08-21
Last modified:	2020-04-24
Release date:	2020-04-29
Identifier:	~{N}-[3-[2-[(3-methoxy-1-methyl-pyrazol-4-yl)amino]-5-methyl-pyrimidin-4-yl]-1~{H}-indol-7-yl]-2-methyl-pyridine-3-carboxamide

LKT

LKT
Name:	2-chloranyl-6-[(3~{S})-3-[(1~{S})-2-cyano-1-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzenecarbonitrile
Formula:	C23 H19 Cl N8
SMILES:	Clc1cccc(N2CC[CH](C2)[CH](CC#N)n3cc(cn3)c4ncnc5[nH]ccc45)c1C#N
InChi:	InChI=1S/C23H19ClN8/c24-19-2-1-3-21(18(19)10-26)31-9-6-15(12-31)20(4-7-25)32-13-16(11-30-32)22-17-5-8-27-23(17)29-14-28-22/h1-3,5,8,11,13-15,20H,4,6,9,12H2,(H,27,28,29)/t15-,20-/m0/s1
Definition date:	2019-08-21
Last modified:	2020-04-24
Release date:	2020-04-29
Identifier:	2-chloranyl-6-[(3~{S})-3-[(1~{S})-2-cyano-1-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzenecarbonitrile

LT7

LT7
Name:	~{N}-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
Formula:	C13 H17 N3 O
SMILES:	CC(C)NCc1onc(n1)c2ccc(C)cc2
InChi:	InChI=1S/C13H17N3O/c1-9(2)14-8-12-15-13(16-17-12)11-6-4-10(3)5-7-11/h4-7,9,14H,8H2,1-3H3
Definition date:	2019-03-13
Last modified:	2020-04-24
Release date:	2020-04-29
Identifier:	~{N}-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine

F8L

F8L
Name:	[(2Z,6E,10E,14Z,18E,22Z,26Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] [(2S,3S,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl] hydrogen phosphate
Formula:	C55 H91 O8 P
SMILES:	CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)O[CH]1O[CH](CO)[CH](O)[CH]1O
InChi:	InChI=1S/C55H91O8P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-61-64(59,60)63-55-54(58)53(57)52(41-56)62-55/h21,23,25,27,29,31,33,35,37,39,52-58H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,59,60)/b43-23?,44-25?,45-27-,46-29-,47-31+,48-33-,49-35+,50-37+,51-39-/t52-,53-,54+,55+/m1/s1
Definition date:	2020-04-14
Last modified:	2020-04-24
Release date:	2020-04-29
Identifier:	[(2~{Z},6~{E},10~{E},14~{Z},18~{E},22~{Z},26~{Z})-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] [(2~{S},3~{S},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl] hydrogen phosphate

EVU

EVU
Name:	4-[2-[4-(aminomethyl)phenyl]phenyl]piperazin-2-one
Formula:	C17 H19 N3 O
SMILES:	NCc1ccc(cc1)c2ccccc2N3CCNC(=O)C3
InChi:	InChI=1S/C17H19N3O/c18-11-13-5-7-14(8-6-13)15-3-1-2-4-16(15)20-10-9-19-17(21)12-20/h1-8H,9-12,18H2,(H,19,21)
Definition date:	2020-02-06
Last modified:	2020-04-24
Release date:	2020-04-29
Identifier:	4-[2-[4-(aminomethyl)phenyl]phenyl]piperazin-2-one

L3H

L3H
Name:	[(3~{S})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-1-ium-3-yl] ~{N}-phenylcarbamate
Formula:	C21 H25 N2 O2
SMILES:	O=C(Nc1ccccc1)O[CH]2CCC[NH+](C2)C3Cc4ccccc4C3
InChi:	InChI=1S/C21H24N2O2/c24-21(22-18-9-2-1-3-10-18)25-20-11-6-12-23(15-20)19-13-16-7-4-5-8-17(16)14-19/h1-5,7-10,19-20H,6,11-15H2,(H,22,24)/p+1/t20-/m0/s1
Definition date:	2019-07-17
Last modified:	2020-04-24
Release date:	2020-04-29
Identifier:	[(3~{S})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-1-ium-3-yl] ~{N}-phenylcarbamate

QFD

QFD
Name:	(3S,6S)-3-{[4-(hydroxymethoxy)phenyl]methyl}-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
Formula:	C19 H20 N2 O5
SMILES:	c3c(ccc(CC1C(NC(C(=O)N1)Cc2ccc(O)cc2)=O)c3)OCO
InChi:	InChI=1S/C19H20N2O5/c22-11-26-15-7-3-13(4-8-15)10-17-19(25)20-16(18(24)21-17)9-12-1-5-14(23)6-2-12/h1-8,16-17,22-23H,9-11H2,(H,20,25)(H,21,24)/t16-,17-/m0/s1
Definition date:	2019-10-21
Last modified:	2020-04-24
Release date:	2020-04-29
Identifier:	(3S,6S)-3-{[4-(hydroxymethoxy)phenyl]methyl}-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione

QSS

QSS
Name:	2-(4-methylpiperazin-1-yl)aniline
Formula:	C11 H17 N3
SMILES:	c1cccc(c1N2CCN(C)CC2)N
InChi:	InChI=1S/C11H17N3/c1-13-6-8-14(9-7-13)11-5-3-2-4-10(11)12/h2-5H,6-9,12H2,1H3
Definition date:	2019-12-17
Last modified:	2020-04-24
Release date:	2020-04-29
Identifier:	2-(4-methylpiperazin-1-yl)aniline

R41

R41
Name:	[(2R)-7-(2-aminopyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone
Formula:	C18 H19 Cl N4 O2
SMILES:	c1(cc(ccn1)c2cc(cc3c2OC(C3)C(=O)N4CCNCC4)Cl)N
InChi:	InChI=1S/C18H19ClN4O2/c19-13-7-12-8-15(18(24)23-5-3-21-4-6-23)25-17(12)14(10-13)11-1-2-22-16(20)9-11/h1-2,7,9-10,15,21H,3-6,8H2,(H2,20,22)/t15-/m1/s1
Definition date:	2020-01-29
Last modified:	2020-04-24
Release date:	2020-04-29
Identifier:	[(2R)-7-(2-aminopyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone

R4D

R4D
Name:	3-({4-hydroxy-1-[(2R)-2-methyl-3-phenylpropanoyl]piperidin-4-yl}methyl)quinazolin-4(3H)-one
Formula:	C24 H27 N3 O3
SMILES:	CC(C(=O)N3CCC(O)(CN2C=Nc1c(cccc1)C2=O)CC3)Cc4ccccc4
InChi:	InChI=1S/C24H27N3O3/c1-18(15-19-7-3-2-4-8-19)22(28)26-13-11-24(30,12-14-26)16-27-17-25-21-10-6-5-9-20(21)23(27)29/h2-10,17-18,30H,11-16H2,1H3/t18-/m1/s1
Definition date:	2020-01-29
Last modified:	2020-04-24
Release date:	2020-04-29
Identifier:	3-({4-hydroxy-1-[(2R)-2-methyl-3-phenylpropanoyl]piperidin-4-yl}methyl)quinazolin-4(3H)-one

R4J

R4J
Name:	[(2R)-5-chloro-7-{2-[(2S)-1-chloro-2,3-dihydroxypropan-2-yl]thieno[3,2-b]pyridin-7-yl}-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone
Formula:	C23 H23 Cl2 N3 O4 S
SMILES:	c4(Cl)cc(c1ccnc2cc(C(CO)(CCl)O)sc12)c3OC(Cc3c4)C(N5CCNCC5)=O
InChi:	InChI=1S/C23H23Cl2N3O4S/c24-11-23(31,12-29)19-10-17-21(33-19)15(1-2-27-17)16-9-14(25)7-13-8-18(32-20(13)16)22(30)28-5-3-26-4-6-28/h1-2,7,9-10,18,26,29,31H,3-6,8,11-12H2/t18-,23+/m1/s1
Definition date:	2020-01-29
Last modified:	2020-04-24
Release date:	2020-04-29
Identifier:	[(2R)-5-chloro-7-{2-[(2S)-1-chloro-2,3-dihydroxypropan-2-yl]thieno[3,2-b]pyridin-7-yl}-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone

RFJ

RFJ
Name:	2'-O-methyl-5'-O-thiophosphonoguanosine
Formula:	C11 H16 N5 O7 P S
SMILES:	COC3C(n2c1N=C(N)NC(c1nc2)=O)OC(C3O)COP(O)(O)=S
InChi:	InChI=1S/C11H16N5O7PS/c1-21-7-6(17)4(2-22-24(19,20)25)23-10(7)16-3-13-5-8(16)14-11(12)15-9(5)18/h3-4,6-7,10,17H,2H2,1H3,(H2,19,20,25)(H3,12,14,15,18)/t4-,6-,7-,10-/m1/s1
Definition date:	2020-02-11
Last modified:	2020-04-24
Release date:	2020-04-29
Identifier:	2'-O-methyl-5'-O-thiophosphonoguanosine

MJ4

MJ4
Name:	(2R)-1-{[(5-methylthiophen-2-yl)methyl]amino}propan-2-ol
Formula:	C9 H15 N O S
SMILES:	N(CC(C)O)Cc1ccc(s1)C
InChi:	InChI=1S/C9H15NOS/c1-7(11)5-10-6-9-4-3-8(2)12-9/h3-4,7,10-11H,5-6H2,1-2H3/t7-/m1/s1
Definition date:	2019-04-04
Last modified:	2020-04-24
Release date:	2020-04-29
Identifier:	(2R)-1-{[(5-methylthiophen-2-yl)methyl]amino}propan-2-ol

OS7

OS7
Name:	7-{3-(aminomethyl)-4-[(pyridin-2-yl)methoxy]phenyl}-4-methylquinolin-2-amine
Formula:	C23 H22 N4 O
SMILES:	c41c(c(cc(n1)N)C)ccc(c2cc(c(cc2)OCc3ccccn3)CN)c4
InChi:	InChI=1S/C23H22N4O/c1-15-10-23(25)27-21-12-17(5-7-20(15)21)16-6-8-22(18(11-16)13-24)28-14-19-4-2-3-9-26-19/h2-12H,13-14,24H2,1H3,(H2,25,27)
Definition date:	2019-07-03
Last modified:	2020-04-24
Release date:	2020-04-29
Identifier:	7-{3-(aminomethyl)-4-[(pyridin-2-yl)methoxy]phenyl}-4-methylquinolin-2-amine

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