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QR4

QR4
Name:	{3-[(3aR,4R,5S,6aR)-4-azaniumyl-4-carboxyoctahydrocyclopenta[b]pyrrol-1-ium-5-yl]propyl}(trihydroxy)borate(1-)
Formula:	C11 H24 B N2 O5
SMILES:	O=C(C1(C2C(CC1CCC[B-](O)(O)O)[NH2+]CC2)[NH3+])O
InChi:	InChI=1S/C11H22BN2O5/c13-11(10(15)16)7(2-1-4-12(17,18)19)6-9-8(11)3-5-14-9/h7-9,14,17-19H,1-6,13H2,(H,15,16)/q-1/p+2/t7-,8+,9+,11+/m0/s1
Definition date:	2019-12-10
Last modified:	2020-05-01
Release date:	2020-05-06
Identifier:	{3-[(3aR,4R,5S,6aR)-4-azaniumyl-4-carboxyoctahydrocyclopenta[b]pyrrol-1-ium-5-yl]propyl}(trihydroxy)borate(1-)

QRA

QRA
Name:	3-[(5~{S},7~{S},8~{S})-8-azanyl-8-carboxy-1-azaspiro[4.4]nonan-7-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
Formula:	C12 H24 B N2 O5
SMILES:	N1CCCC12CC(C(C(O)=O)(C2)N)CCC[B-](O)(O)O
InChi:	InChI=1S/C12H24BN2O5/c14-12(10(16)17)8-11(4-2-6-15-11)7-9(12)3-1-5-13(18,19)20/h9,15,18-20H,1-8,14H2,(H,16,17)/q-1/t9-,11-,12-/m0/s1
Definition date:	2019-12-11
Last modified:	2020-05-01
Release date:	2020-05-06
Identifier:	{3-[(5S,7S,8S)-8-amino-8-carboxy-1-azaspiro[4.4]nonan-7-yl]propyl}(trihydroxy)borate(1-)

QRJ

QRJ
Name:	{3-[(5R,7S,8S)-8-azaniumyl-8-carboxy-2-azaspiro[4.4]nonan-2-ium-7-yl]propyl}(trihydroxy)borate(1-)
Formula:	C12 H26 B N2 O5
SMILES:	OC(C2(CC1(C[NH2+]CC1)CC2CCC[B-](O)(O)O)[NH3+])=O
InChi:	InChI=1S/C12H24BN2O5/c14-12(10(16)17)7-11(3-5-15-8-11)6-9(12)2-1-4-13(18,19)20/h9,15,18-20H,1-8,14H2,(H,16,17)/q-1/p+2/t9-,11-,12-/m0/s1
Definition date:	2019-12-11
Last modified:	2020-05-01
Release date:	2020-05-06
Identifier:	{3-[(5R,7S,8S)-8-azaniumyl-8-carboxy-2-azaspiro[4.4]nonan-2-ium-7-yl]propyl}(trihydroxy)borate(1-)

QFY

QFY
Name:	{N-(2-{bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}iron(3+)
Formula:	C24 H32 Fe N6 O2 S
SMILES:	C12NC(=O)NC1CSC2CCCCC(NCC[N+]43Cc6[n+]([Fe]3[n+]5c(C4)cccc5)cccc6)=O
InChi:	InChI=1S/C24H32N6O2S.Fe/c31-22(10-2-1-9-21-23-20(17-33-21)28-24(32)29-23)27-13-14-30(15-18-7-3-5-11-25-18)16-19-8-4-6-12-26-19
Definition date:	2019-10-25
Last modified:	2020-05-01
Release date:	2020-05-06
Identifier:	{N-(2-{bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}iron(3+)

QG1

QG1
Name:	{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-(2-{[(pyridin-2-yl)methyl][(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)pentanamide}iron(2+)
Formula:	C24 H32 Fe N6 O2 S
SMILES:	C12NC(=O)NC1CSC2CCCCC(NCC[N+]5(Cc3ncccc3)Cc4cccc[n+]4[Fe]5)=O
InChi:	InChI=1S/C24H32N6O2S.Fe/c31-22(10-2-1-9-21-23-20(17-33-21)28-24(32)29-23)27-13-14-30(15-18-7-3-5-11-25-18)16-19-8-4-6-12-26-19
Definition date:	2019-10-25
Last modified:	2020-05-01
Release date:	2020-05-06
Identifier:	{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-(2-{[(pyridin-2-yl)methyl][(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)pentanamide}iron(2+)

QG4

QG4
Name:	{N-(2-{bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}(triaza-1,2-dien-2-ium-1-ide-kappaN~1~)iron(4+)
Formula:	C24 H33 Fe N9 O2 S
SMILES:	O=C1NC2C(N1)C(SC2)CCCCC(NCC[N+]43Cc6[n+]([Fe]3([n+]5c(C4)cccc5)N=[N+]=N)cccc6)=O
InChi:	InChI=1S/C24H32N6O2S.Fe.HN3/c31-22(10-2-1-9-21-23-20(17-33-21)28-24(32)29-23)27-13-14-30(15-18-7-3-5-11-25-18)16-19-8-4-6-12-26-19
Definition date:	2019-10-25
Last modified:	2020-05-01
Release date:	2020-05-06
Identifier:	{N-(2-{bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}(triaza-1,2-dien-2-ium-1-ide-kappaN~1~)iron(4+)

QG7

QG7
Name:	N-(2-{bis[(pyridin-2-yl)methyl]amino}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
Formula:	C24 H32 N6 O2 S
SMILES:	C12C(NC(=O)N1)CSC2CCCCC(NCCN(Cc3ncccc3)Cc4ccccn4)=O
InChi:	InChI=1S/C24H32N6O2S/c31-22(10-2-1-9-21-23-20(17-33-21)28-24(32)29-23)27-13-14-30(15-18-7-3-5-11-25-18)16-19-8-4-6-12-26-19/h3-8,11-12,20-21,23H,1-2,9-10,13-17H2,(H,27,31)(H2,28,29,32)/t20-,21-,23-/m0/s1
Definition date:	2019-10-25
Last modified:	2020-05-01
Release date:	2020-05-06
Identifier:	N-(2-{bis[(pyridin-2-yl)methyl]amino}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide

QVY

QVY
Name:	1,5-anhydro-2,3-dideoxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-D-threo-pentitol
Formula:	C15 H16 N2 O2
SMILES:	c23C(C1C(COCC1)O)n4c(c2cccc3)cnc4
InChi:	InChI=1S/C15H16N2O2/c18-14-8-19-6-5-12(14)15-11-4-2-1-3-10(11)13-7-16-9-17(13)15/h1-4,7,9,12,14-15,18H,5-6,8H2/t12-,14-,15-/m1/s1
Definition date:	2020-01-02
Last modified:	2020-05-01
Release date:	2020-05-06
Identifier:	1,5-anhydro-2,3-dideoxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-D-threo-pentitol

QHY

QHY
Name:	1-{4-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl}piperidine-4-carboxylic acid
Formula:	C21 H28 N6 O3
SMILES:	c1cc(c(cc1)N2CCN(CC2)c3ncnc(n3)N4CCC(CC4)C(O)=O)OCC
InChi:	InChI=1S/C21H28N6O3/c1-2-30-18-6-4-3-5-17(18)25-11-13-27(14-12-25)21-23-15-22-20(24-21)26-9-7-16(8-10-26)19(28)29/h3-6,15-16H,2,7-14H2,1H3,(H,28,29)
Definition date:	2019-11-04
Last modified:	2020-05-01
Release date:	2020-05-06
Identifier:	1-{4-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl}piperidine-4-carboxylic acid

HWQ

HWQ
Name:	3-[methyl-[2-[methyl(piperidin-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]propanenitrile
Formula:	C16 H22 N6 S
SMILES:	CN(CCC#N)c1nc(nc2ccsc12)N(C)C3CCNCC3
InChi:	InChI=1S/C16H22N6S/c1-21(10-3-7-17)15-14-13(6-11-23-14)19-16(20-15)22(2)12-4-8-18-9-5-12/h6,11-12,18H,3-5,8-10H2,1-2H3
Definition date:	2019-01-02
Last modified:	2020-05-01
Release date:	2020-05-06
Identifier:	3-[methyl-[2-[methyl(piperidin-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]propanenitrile

HWT

HWT
Name:	3-[[2-[3-(dimethylamino)propyl-methyl-amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile
Formula:	C16 H24 N6 S
SMILES:	CN(C)CCCN(C)c1nc2ccsc2c(n1)N(C)CCC#N
InChi:	InChI=1S/C16H24N6S/c1-20(2)9-6-11-22(4)16-18-13-7-12-23-14(13)15(19-16)21(3)10-5-8-17/h7,12H,5-6,9-11H2,1-4H3
Definition date:	2019-01-02
Last modified:	2020-05-01
Release date:	2020-05-06
Identifier:	3-[[2-[3-(dimethylamino)propyl-methyl-amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile

HWW

HWW
Name:	3-[[6-~{tert}-butyl-2-[3-(dimethylamino)propyl-methyl-amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile
Formula:	C20 H32 N6 S
SMILES:	CN(C)CCCN(C)c1nc2cc(sc2c(n1)N(C)CCC#N)C(C)(C)C
InChi:	InChI=1S/C20H32N6S/c1-20(2,3)16-14-15-17(27-16)18(25(6)12-8-10-21)23-19(22-15)26(7)13-9-11-24(4)5/h14H,8-9,11-13H2,1-7H3
Definition date:	2019-01-02
Last modified:	2020-05-01
Release date:	2020-05-06
Identifier:	3-[[6-~{tert}-butyl-2-[3-(dimethylamino)propyl-methyl-amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile

HWZ

HWZ
Name:	3-[methyl-[2-[methyl-(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]amino]propanenitrile
Formula:	C19 H26 N6
SMILES:	CN1CCC(CC1)N(C)c2nc3ccccc3c(n2)N(C)CCC#N
InChi:	InChI=1S/C19H26N6/c1-23-13-9-15(10-14-23)25(3)19-21-17-8-5-4-7-16(17)18(22-19)24(2)12-6-11-20/h4-5,7-8,15H,6,9-10,12-14H2,1-3H3
Definition date:	2019-01-02
Last modified:	2020-05-01
Release date:	2020-05-06
Identifier:	3-[methyl-[2-[methyl-(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]amino]propanenitrile

HXE

HXE
Name:	3-[[2-[(1-ethylpiperidin-4-yl)-methyl-amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile
Formula:	C18 H26 N6 S
SMILES:	CCN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N(C)CCC#N
InChi:	InChI=1S/C18H26N6S/c1-4-24-11-6-14(7-12-24)23(3)18-20-15-8-13-25-16(15)17(21-18)22(2)10-5-9-19/h8,13-14H,4-7,10-12H2,1-3H3
Definition date:	2019-01-02
Last modified:	2020-05-01
Release date:	2020-05-06
Identifier:	3-[[2-[(1-ethylpiperidin-4-yl)-methyl-amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile

HXN

HXN
Name:	3-[[6-bromanyl-2-[3-(dimethylamino)propyl-methyl-amino]quinazolin-4-yl]-methyl-amino]propanenitrile
Formula:	C18 H25 Br N6
SMILES:	CN(C)CCCN(C)c1nc2ccc(Br)cc2c(n1)N(C)CCC#N
InChi:	InChI=1S/C18H25BrN6/c1-23(2)10-6-12-25(4)18-21-16-8-7-14(19)13-15(16)17(22-18)24(3)11-5-9-20/h7-8,13H,5-6,10-12H2,1-4H3
Definition date:	2019-01-02
Last modified:	2020-05-01
Release date:	2020-05-06
Identifier:	3-[[6-bromanyl-2-[3-(dimethylamino)propyl-methyl-amino]quinazolin-4-yl]-methyl-amino]propanenitrile

HXQ

HXQ
Name:	4-[ethyl(methyl)amino]-2-[methyl-(1-methylpiperidin-4-yl)amino]-~{N}-(1,3,5-trimethylpyrazol-4-yl)quinazoline-6-sulfonamide
Formula:	C24 H36 N8 O2 S
SMILES:	CCN(C)c1nc(nc2ccc(cc12)[S](=O)(=O)Nc3c(C)nn(C)c3C)N(C)C4CCN(C)CC4
InChi:	InChI=1S/C24H36N8O2S/c1-8-30(5)23-20-15-19(35(33,34)28-22-16(2)27-32(7)17(22)3)9-10-21(20)25-24(26-23)31(6)18-11-13-29(4)14-12-18/h9-10,15,18,28H,8,11-14H2,1-7H3
Definition date:	2019-01-02
Last modified:	2020-05-01
Release date:	2020-05-06
Identifier:	4-[ethyl(methyl)amino]-2-[methyl-(1-methylpiperidin-4-yl)amino]-~{N}-(1,3,5-trimethylpyrazol-4-yl)quinazoline-6-sulfonamide

HXW

HXW
Name:	2-[(2~{S})-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]-2,3-dihydropyrrol-2-yl]ethanenitrile
Formula:	C19 H24 N6 S
SMILES:	CN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N4C=CC[CH]4CC#N
InChi:	InChI=1S/C19H24N6S/c1-23-11-6-14(7-12-23)24(2)19-21-16-8-13-26-17(16)18(22-19)25-10-3-4-15(25)5-9-20/h3,8,10,13-15H,4-7,11-12H2,1-2H3/t15-/m0/s1
Definition date:	2019-01-02
Last modified:	2020-05-01
Release date:	2020-05-06
Identifier:	2-[(2~{S})-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]-2,3-dihydropyrrol-2-yl]ethanenitrile

HZ5

HZ5
Name:	~{N}-(1,3,5-trimethylpyrazol-4-yl)methanesulfonamide
Formula:	C7 H13 N3 O2 S
SMILES:	Cn1nc(C)c(N[S](C)(=O)=O)c1C
InChi:	InChI=1S/C7H13N3O2S/c1-5-7(9-13(4,11)12)6(2)10(3)8-5/h9H,1-4H3
Definition date:	2019-01-04
Last modified:	2020-05-01
Release date:	2020-05-06
Identifier:	~{N}-(1,3,5-trimethylpyrazol-4-yl)methanesulfonamide

HZ8

HZ8
Name:	~{N}4-ethyl-~{N}2,~{N}4-dimethyl-~{N}2-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine
Formula:	C18 H27 N5
SMILES:	CCN(C)c1nc(nc2ccccc12)N(C)C3CCN(C)CC3
InChi:	InChI=1S/C18H27N5/c1-5-22(3)17-15-8-6-7-9-16(15)19-18(20-17)23(4)14-10-12-21(2)13-11-14/h6-9,14H,5,10-13H2,1-4H3
Definition date:	2019-01-04
Last modified:	2020-05-01
Release date:	2020-05-06
Identifier:	~{N}4-ethyl-~{N}2,~{N}4-dimethyl-~{N}2-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine

L2J

L2J
Name:	N-[(1R,2R,3S)-2-hydroxy-3-(10H-phenoxazin-10-yl)cyclohexyl]-4-(trifluoromethoxy)benzene-1-sulfonamide
Formula:	C25 H23 F3 N2 O5 S
SMILES:	c3cc2N(c1ccccc1Oc2cc3)C4CCCC(C4O)NS(c5ccc(cc5)OC(F)(F)F)(=O)=O
InChi:	InChI=1S/C25H23F3N2O5S/c26-25(27,28)35-16-12-14-17(15-13-16)36(32,33)29-18-6-5-9-21(24(18)31)30-19-7-1-3-10-22(19)34-23-11-4-2-8-20(23)30/h1-4,7-8,10-15,18,21,24,29,31H,5-6,9H2/t18-,21+,24+/m1/s1
Definition date:	2019-01-31
Last modified:	2020-05-01
Release date:	2020-05-06
Identifier:	N-[(1R,2R,3S)-2-hydroxy-3-(10H-phenoxazin-10-yl)cyclohexyl]-4-(trifluoromethoxy)benzene-1-sulfonamide

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

JTQ

JTQ
Name:	5-[6,7-bis(chloranyl)-1-methyl-indol-3-yl]pyrimidin-4-amine
Formula:	C13 H10 Cl2 N4
SMILES:	Cn1cc(c2ccc(Cl)c(Cl)c12)c3cncnc3N
InChi:	InChI=1S/C13H10Cl2N4/c1-19-5-9(8-4-17-6-18-13(8)16)7-2-3-10(14)11(15)12(7)19/h2-6H,1H3,(H2,16,17,18)
Definition date:	2019-03-27
Last modified:	2020-05-01
Release date:	2020-05-06
Identifier:	5-[6,7-bis(chloranyl)-1-methyl-indol-3-yl]pyrimidin-4-amine

JU8

JU8
Name:	5-(1-methylindol-3-yl)pyrimidin-4-amine
Formula:	C13 H12 N4
SMILES:	Cn1cc(c2cncnc2N)c3ccccc13
InChi:	InChI=1S/C13H12N4/c1-17-7-11(9-4-2-3-5-12(9)17)10-6-15-8-16-13(10)14/h2-8H,1H3,(H2,14,15,16)
Definition date:	2019-03-28
Last modified:	2020-05-01
Release date:	2020-05-06
Identifier:	5-(1-methylindol-3-yl)pyrimidin-4-amine

JWE

JWE
Name:	5-bromanyl-2-(2-fluoranylpyridin-4-yl)-1,7-naphthyridin-8-amine
Formula:	C13 H8 Br F N4
SMILES:	Nc1ncc(Br)c2ccc(nc12)c3ccnc(F)c3
InChi:	InChI=1S/C13H8BrFN4/c14-9-6-18-13(16)12-8(9)1-2-10(19-12)7-3-4-17-11(15)5-7/h1-6H,(H2,16,18)
Definition date:	2019-04-05
Last modified:	2020-05-01
Release date:	2020-05-06
Identifier:	5-bromanyl-2-(2-fluoranylpyridin-4-yl)-1,7-naphthyridin-8-amine

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