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5TT

5TT
Name:	~{N}-methyl-1-(4-piperidin-1-ylphenyl)methanamine
Formula:	C13 H20 N2
SMILES:	CNCc1ccc(cc1)N2CCCCC2
InChi:	InChI=1S/C13H20N2/c1-14-11-12-5-7-13(8-6-12)15-9-3-2-4-10-15/h5-8,14H,2-4,9-11H2,1H3
Definition date:	2015-12-01
Last modified:	2016-01-29
Release date:	2016-02-03
Identifier:	~{N}-methyl-1-(4-piperidin-1-ylphenyl)methanamine

5WE

5WE
Name:	4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide
Formula:	C26 H30 N8 O2 S
SMILES:	CN(C)CCCC(=O)N1CCC[CH]1c2nc(c3ccc(cc3)C(=O)Nc4sccn4)c5n2ccnc5N
InChi:	InChI=1S/C26H30N8O2S/c1-32(2)13-4-6-20(35)33-14-3-5-19(33)24-30-21(22-23(27)28-11-15-34(22)24)17-7-9-18(10-8-17)25(36)31-26-29-12-16-37-26/h7-12,15-16,19H,3-6,13-14H2,1-2H3,(H2,27,28)(H,29,31,36)/t19-/m0/s1
Definition date:	2015-12-15
Last modified:	2016-01-29
Release date:	2016-02-03
Identifier:	4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide

5WF

5WF
Name:	4-[8-azanyl-3-[(3~{R})-1-(3-methyloxetan-3-yl)carbonylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-[4-(trifluoromethyl)pyridin-2-yl]benzamide
Formula:	C29 H28 F3 N7 O3
SMILES:	CC1(COC1)C(=O)N2CCC[CH](C2)c3nc(c4ccc(cc4)C(=O)Nc5cc(ccn5)C(F)(F)F)c6n3ccnc6N
InChi:	InChI=1S/C29H28F3N7O3/c1-28(15-42-16-28)27(41)38-11-2-3-19(14-38)25-37-22(23-24(33)35-10-12-39(23)25)17-4-6-18(7-5-17)26(40)36-21-13-20(8-9-34-21)29(30,31)32/h4-10,12-13,19H,2-3,11,14-16H2,1H3,(H2,33,35)(H,34,36,40)/t19-/m1/s1
Definition date:	2015-12-15
Last modified:	2016-01-29
Release date:	2016-02-03
Identifier:	4-[8-azanyl-3-[(3~{R})-1-(3-methyloxetan-3-yl)carbonylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-[4-(trifluoromethyl)pyridin-2-yl]benzamide

5XG

5XG
Name:	8-[3-(3-azanyl-2~{H}-indazol-6-yl)-5-chloranyl-pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
Formula:	C20 H21 Cl N6 O
SMILES:	Nc1[nH]nc2cc(ccc12)c3cncc(Cl)c3N4CCC5(CCNC5=O)CC4
InChi:	InChI=1S/C20H21ClN6O/c21-15-11-23-10-14(12-1-2-13-16(9-12)25-26-18(13)22)17(15)27-7-4-20(5-8-27)3-6-24-19(20)28/h1-2,9-11H,3-8H2,(H,24,28)(H3,22,25,26)
Definition date:	2015-12-21
Last modified:	2016-01-29
Release date:	2016-02-03
Identifier:	8-[3-(3-azanyl-2~{H}-indazol-6-yl)-5-chloranyl-pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one

5XV

5XV
Name:	~{N}-[6-[5-azanyl-6-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]oxy-pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]ethanamide
Formula:	C16 H15 F3 N6 O2
SMILES:	C[CH](Oc1nc(cnc1N)c2ccc3nc(NC(C)=O)cn3c2)C(F)(F)F
InChi:	InChI=1S/C16H15F3N6O2/c1-8(16(17,18)19)27-15-14(20)21-5-11(23-15)10-3-4-13-24-12(22-9(2)26)7-25(13)6-10/h3-8H,1-2H3,(H2,20,21)(H,22,26)/t8-/m0/s1
Definition date:	2015-12-28
Last modified:	2016-01-29
Release date:	2016-02-03
Identifier:	~{N}-[6-[5-azanyl-6-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]oxy-pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]ethanamide

5Y6

5Y6
Name:	8-[3-chloranyl-5-[1-methyl-2,2-bis(oxidanylidene)-3~{H}-2,1-benzothiazol-5-yl]pyridin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
Formula:	C20 H21 Cl N4 O4 S
SMILES:	CN1c2ccc(cc2C[S]1(=O)=O)c3cncc(Cl)c3N4CCC5(CC4)CNC(=O)O5
InChi:	InChI=1S/C20H21ClN4O4S/c1-24-17-3-2-13(8-14(17)11-30(24,27)28)15-9-22-10-16(21)18(15)25-6-4-20(5-7-25)12-23-19(26)29-20/h2-3,8-10H,4-7,11-12H2,1H3,(H,23,26)
Definition date:	2016-01-05
Last modified:	2016-01-29
Release date:	2016-02-03
Identifier:	8-[3-chloranyl-5-[1-methyl-2,2-bis(oxidanylidene)-3~{H}-2,1-benzothiazol-5-yl]pyridin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

5Y7

5Y7
Name:	5-[5-chloranyl-4-[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]pyridin-3-yl]-1-methyl-3~{H}-2,1-benzothiazole 2,2-dioxide
Formula:	C24 H31 Cl N4 O3 S
SMILES:	COCCN1CCCC12CCN(CC2)c3c(Cl)cncc3c4ccc5N(C)[S](=O)(=O)Cc5c4
InChi:	InChI=1S/C24H31ClN4O3S/c1-27-22-5-4-18(14-19(22)17-33(27,30)31)20-15-26-16-21(25)23(20)28-10-7-24(8-11-28)6-3-9-29(24)12-13-32-2/h4-5,14-16H,3,6-13,17H2,1-2H3
Definition date:	2016-01-05
Last modified:	2016-01-29
Release date:	2016-02-03
Identifier:	5-[5-chloranyl-4-[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]pyridin-3-yl]-1-methyl-3~{H}-2,1-benzothiazole 2,2-dioxide

5Y8

5Y8
Name:	8-[2-azanyl-3-chloranyl-5-(1-methylindazol-5-yl)pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
Formula:	C21 H23 Cl N6 O
SMILES:	Cn1ncc2cc(ccc12)c3cnc(N)c(Cl)c3N4CCC5(CCNC5=O)CC4
InChi:	InChI=1S/C21H23ClN6O/c1-27-16-3-2-13(10-14(16)11-26-27)15-12-25-19(23)17(22)18(15)28-8-5-21(6-9-28)4-7-24-20(21)29/h2-3,10-12H,4-9H2,1H3,(H2,23,25)(H,24,29)
Definition date:	2016-01-05
Last modified:	2016-01-29
Release date:	2016-02-03
Identifier:	8-[2-azanyl-3-chloranyl-5-(1-methylindazol-5-yl)pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one

61S

61S
Name:	tert-butyl (2R)-2-({4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl}amino)-4-phenylbutanoate
Formula:	C29 H34 N2 O4
SMILES:	C(c1ccc(O)cc1)Cc3cc(C(NC(C(=O)OC(C)(C)C)CCc2ccccc2)=O)ccc3N
InChi:	InChI=1S/C29H34N2O4/c1-29(2,3)35-28(34)26(18-12-20-7-5-4-6-8-20)31-27(33)23-14-17-25(30)22(19-23)13-9-21-10-15-24(32)16-11-21/h4-8,10-11,14-17,19,26,32H,9,12-13,18,30H2,1-3H3,(H,31,33)/t26-/m1/s1
Definition date:	2016-01-13
Last modified:	2016-01-29
Release date:	2016-02-03
Identifier:	tert-butyl (2R)-2-({4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl}amino)-4-phenylbutanoate

65K

65K
Name:	4-carbamimidoylbenzoic acid
Formula:	C8 H8 N2 O2
SMILES:	C(c1ccc(/C(N)=N)cc1)(=O)O
InChi:	InChI=1S/C8H8N2O2/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H3,9,10)(H,11,12)
Definition date:	2016-01-27
Last modified:	2016-01-29
Release date:	2016-02-03
Identifier:	4-carbamimidoylbenzoic acid

4LO

4LO
Name:	N~6~-[5-methyl-4-(1-methylpiperidin-4-yl)-2-(propan-2-yloxy)phenyl]-N~4~-[2-(propan-2-ylsulfonyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
Formula:	C30 H39 N7 O3 S
SMILES:	CC(C)Oc1c(cc(C)c(c1)C2CCN(C)CC2)Nc5nc(Nc3c(cccc3)S(=O)(=O)C(C)C)c4cnnc4n5
InChi:	InChI=1S/C30H39N7O3S/c1-18(2)40-26-16-22(21-11-13-37(6)14-12-21)20(5)15-25(26)33-30-34-28(23-17-31-36-29(23)35-30)32-24-9-7-8-10-27(24)41(38,39)19(3)4/h7-10,15-19,21H,11-14H2,1-6H3,(H3,31,32,33,34,35,36)
Definition date:	2015-04-12
Last modified:	2016-01-29
Release date:	2016-02-03
Identifier:	N~6~-[5-methyl-4-(1-methylpiperidin-4-yl)-2-(propan-2-yloxy)phenyl]-N~4~-[2-(propan-2-ylsulfonyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

4QJ

4QJ
Name:	(11R,15S)-4-{[4-(6-fluoropyridin-2-yl)phenyl]methyl}-8-methyl-5-(phenylamino)-1,3,4,8,10-pentaazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
Formula:	C29 H26 F N7 O
SMILES:	CN1C(=O)c2c(Nc3ccccc3)n(Cc4ccc(cc4)c5cccc(F)n5)nc2N6[CH]7CCC[CH]7N=C16
InChi:	InChI=1S/C29H26FN7O/c1-35-28(38)25-26(31-20-7-3-2-4-8-20)36(34-27(25)37-23-11-5-10-22(23)33-29(35)37)17-18-13-15-19(16-14-18)21-9-6-12-24(30)32-21/h2-4,6-9,12-16,22-23,31H,5,10-11,17H2,1H3/t22-,23+/m1/s1
Definition date:	2016-01-13
Last modified:	2016-01-29
Release date:	2016-02-03

4XR

4XR
Name:	(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-ol
Formula:	C6 H12 N2 O2
SMILES:	OC1C(N)CC=C(O1)CN
InChi:	InChI=1S/C6H12N2O2/c7-3-4-1-2-5(8)6(9)10-4/h1,5-6,9H,2-3,7-8H2/t5-,6+/m1/s1
Definition date:	2015-06-18
Last modified:	2016-01-29
Release date:	2016-02-03
Identifier:	(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-ol

5NE

5NE
Name:	5-methylnaphthalene-1-carboxylic acid
Formula:	C12 H10 O2
SMILES:	O=C(O)c1cccc2c1cccc2C
InChi:	InChI=1S/C12H10O2/c1-8-4-2-6-10-9(8)5-3-7-11(10)12(13)14/h2-7H,1H3,(H,13,14)
Definition date:	2016-01-18
Last modified:	2016-01-29
Release date:	2016-02-03
Identifier:	5-methylnaphthalene-1-carboxylic acid

5NR

5NR
Name:	2-[4-(phenylmethyl)piperidin-1-yl]ethanamine
Formula:	C14 H22 N2
SMILES:	NCCN1CCC(CC1)Cc2ccccc2
InChi:	InChI=1S/C14H22N2/c15-8-11-16-9-6-14(7-10-16)12-13-4-2-1-3-5-13/h1-5,14H,6-12,15H2
Definition date:	2015-10-28
Last modified:	2016-01-29
Release date:	2016-02-03
Identifier:	2-[4-(phenylmethyl)piperidin-1-yl]ethanamine

EVO

EVO
Name:	(3E)-3-(pyridin-3-ylmethylidene)-1,3-dihydro-2H-indol-2-one
Formula:	C14 H10 N2 O
SMILES:	O=C2C(c1c(cccc1)N2)=[C@H]c3cnccc3
InChi:	InChI=1S/C14H10N2O/c17-14-12(8-10-4-3-7-15-9-10)11-5-1-2-6-13(11)16-14/h1-9H,(H,16,17)/b12-8+
Definition date:	2015-07-24
Last modified:	2016-01-29
Release date:	2016-02-03
Identifier:	(3E)-3-(pyridin-3-ylmethylidene)-1,3-dihydro-2H-indol-2-one

4B1

4B1
Name:	N-benzyl-N-[(3S,4S)-4-{benzyl[(4-nitrophenyl)sulfonyl]amino}pyrrolidin-3-yl]-3-nitrobenzenesulfonamide
Formula:	C30 H29 N5 O8 S2
SMILES:	O=S(=O)(N(C3C(N(Cc1ccccc1)S(=O)(=O)c2ccc([N+]([O-])=O)cc2)CNC3)Cc4ccccc4)c5cc([N+]([O-])=O)ccc5
InChi:	InChI=1S/C30H29N5O8S2/c36-34(37)25-14-16-27(17-15-25)44(40,41)32(21-23-8-3-1-4-9-23)29-19-31-20-30(29)33(22-24-10-5-2-6-11-24)45(42,43)28-13-7-12-26(18-28)35(38)39/h1-18,29-31H,19-22H2/t29-,30-/m0/s1
Definition date:	2015-02-23
Last modified:	2016-01-29
Release date:	2016-02-03
Identifier:	N-benzyl-N-[(3S,4S)-4-{benzyl[(4-nitrophenyl)sulfonyl]amino}pyrrolidin-3-yl]-3-nitrobenzenesulfonamide

4J8

4J8
Name:	4-methylbenzenesulfonamide
Formula:	C7 H9 N O2 S
SMILES:	c1(ccc(S(=O)(=O)N)cc1)C
InChi:	InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
Definition date:	2015-03-23
Last modified:	2016-01-29
Release date:	2016-02-03
Identifier:	4-methylbenzenesulfonamide

4JC

4JC
Name:	4-ethylbenzenesulfonamide
Formula:	C8 H11 N O2 S
SMILES:	O=S(N)(=O)c1ccc(cc1)CC
InChi:	InChI=1S/C8H11NO2S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h3-6H,2H2,1H3,(H2,9,10,11)
Definition date:	2015-03-23
Last modified:	2016-01-29
Release date:	2016-02-03
Identifier:	4-ethylbenzenesulfonamide

4JE

4JE
Name:	4-propylbenzenesulfonamide
Formula:	C9 H13 N O2 S
SMILES:	C(Cc1ccc(cc1)S(=O)(=O)N)C
InChi:	InChI=1S/C9H13NO2S/c1-2-3-8-4-6-9(7-5-8)13(10,11)12/h4-7H,2-3H2,1H3,(H2,10,11,12)
Definition date:	2015-03-23
Last modified:	2016-01-29
Release date:	2016-02-03
Identifier:	4-propylbenzenesulfonamide

4JX

4JX
Name:	N-[(1R,2s,3S,5s,7s)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:	C19 H24 N4 O2
SMILES:	Cc5cc(C)n1c(c(cn1)C(NC2C4CC3CC(CC2C3)(C4)O)=O)n5
InChi:	InChI=1S/C19H24N4O2/c1-10-3-11(2)23-17(21-10)15(9-20-23)18(24)22-16-13-4-12-5-14(16)8-19(25,6-12)7-13/h3,9,12-14,16,25H,4-8H2,1-2H3,(H,22,24)/t12-,13-,14+,16-,19-
Definition date:	2015-03-24
Last modified:	2016-01-29
Release date:	2016-02-03
Identifier:	N-[(1R,2s,3S,5s,7s)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

H79

H79
Name:	[(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-1-{3-[4-(3,4-dihydroxy-5-methylpyrrolidin-2-yl)-1H-1,2,3-triazol-1-yl]prop-1-en-1-yl}cyclopentadienyl]iron
Formula:	C20 H15 Fe N4 O2
SMILES:	C[CH]1N[CH]([CH](O)[CH]1O)c2cn(CC=CC3([Fe])CCCC3)nn2.C4CCCC4
InChi:	InChI=1S/C15H19N4O2.C5H5.Fe/c1-10-14(20)15(21)13(16-10)12-9-19(18-17-12)8-4-7-11-5-2-3-6-11
Definition date:	2016-01-13
Last modified:	2016-01-29
Release date:	2016-02-03
Identifier:	[(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-1-{3-[4-(3,4-dihydroxy-5-methylpyrrolidin-2-yl)-1H-1,2,3-triazol-1-yl]prop-1-en-1-yl}cyclopentadienyl]iron

IPJ

IPJ
Name:	4-hydroxy-chalcone
Formula:	C15 H12 O2
SMILES:	Oc1ccc(cc1)C=CC(=O)c2ccccc2
InChi:	InChI=1S/C15H12O2/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11,16H/b11-8+
Definition date:	2015-11-27
Last modified:	2016-01-22
Release date:	2016-01-27
Identifier:	(~{E})-3-(4-hydroxyphenyl)-1-phenyl-prop-2-en-1-one

3ZD

3ZD
Name:	(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxidanylidene-propan-2-yl]-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanamide
Formula:	C27 H31 N5 O4 S
SMILES:	C[CH](NC(=O)[CH](Cc1ccccc1)N[S](=O)(=O)Cc2ccccc2)C(=O)NCc3ccc(cc3)C(N)=N
InChi:	InChI=1S/C27H31N5O4S/c1-19(26(33)30-17-21-12-14-23(15-13-21)25(28)29)31-27(34)24(16-20-8-4-2-5-9-20)32-37(35,36)18-22-10-6-3-7-11-22/h2-15,19,24,32H,16-18H2,1H3,(H3,28,29)(H,30,33)(H,31,34)/t19-,24+/m0/s1
Definition date:	2015-03-16
Last modified:	2016-01-22
Release date:	2016-01-27
Identifier:	(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxidanylidene-propan-2-yl]-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanamide

VKJ

VKJ
Name:	2'-deoxy-N-[(7R,8S,9R,10S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[pqr]tetraphen-10-yl]guanosine 5'-(dihydrogen phosphate)
Formula:	C30 H28 N5 O10 P
SMILES:	O=P(O)(O)OCC8OC(n7cnc6c7N=C(NC3c2c5c1c4c(ccc1cc2C(O)C(O)C3O)cccc4cc5)NC6=O)CC8O
InChi:	InChI=1S/C30H28N5O10P/c36-17-9-19(45-18(17)10-44-46(41,42)43)35-11-31-24-28(35)33-30(34-29(24)40)32-23-22-15-7-6-13-3-1-2-12-4-5-14(21(15)20(12)13)8-16(22)25(37)27(39)26(23)38/h1-8,11,17-19,23,25-27,36-39H,9-10H2,(H2,41,42,43)(H2,32,33,34,40)/t17-,18+,19+,23-,25+,26+,27-/m0/s1
Definition date:	2014-08-27
Last modified:	2016-01-22
Release date:	2016-01-27
Identifier:	2'-deoxy-N-[(7R,8S,9R,10S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[pqr]tetraphen-10-yl]guanosine 5'-(dihydrogen phosphate)

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