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RXS

RXS
Name:	3-[(2-methyl-1H-imidazol-1-yl)methyl]benzonitrile
Formula:	C12 H11 N3
SMILES:	n2(Cc1cc(ccc1)C#N)c(ncc2)C
InChi:	InChI=1S/C12H11N3/c1-10-14-5-6-15(10)9-12-4-2-3-11(7-12)8-13/h2-7H,9H2,1H3
Definition date:	2020-02-28
Last modified:	2020-10-23
Release date:	2020-10-28
Identifier:	3-[(2-methyl-1H-imidazol-1-yl)methyl]benzonitrile

S3W

S3W
Name:	N-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-N'-[(1-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxytetrahydro-2H-pyran-2-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]butanediamide
Formula:	C20 H33 N5 O12
SMILES:	n2c(CNC(CCC(NC1C(C(C(O)C(CO)O1)O)O)=O)=O)cn(n2)CC3C(O)C(C(C(OC)O3)O)O
InChi:	InChI=1S/C20H33N5O12/c1-35-20-18(34)16(32)13(29)9(37-20)6-25-5-8(23-24-25)4-21-11(27)2-3-12(28)22-19-17(33)15(31)14(30)10(7-26)36-19/h5,9-10,13-20,26,29-34H,2-4,6-7H2,1H3,(H,21,27)(H,22,28)/t9-,10+,13-,14+,15+,16+,17-,18-,19-,20+/m1/s1
Definition date:	2019-12-18
Last modified:	2020-10-23
Release date:	2020-10-28
Identifier:	N-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-N'-[(1-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxytetrahydro-2H-pyran-2-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]butanediamide (non-preferred name)

U4G

U4G
Name:	N-octylguanidine
Formula:	C9 H21 N3
SMILES:	C(C)CCCCCCNC(N)=N
InChi:	InChI=1S/C9H21N3/c1-2-3-4-5-6-7-8-12-9(10)11/h2-8H2,1H3,(H4,10,11,12)
Definition date:	2020-04-16
Last modified:	2020-10-23
Release date:	2020-10-28
Identifier:	N-octylguanidine

C9L

C9L
Name:	5-ethyl-N4-methyl-6-piperidin-1-yl-pyrimidine-2,4-diamine
Formula:	C12 H21 N5
SMILES:	CCc1c(NC)nc(N)nc1N2CCCCC2
InChi:	InChI=1S/C12H21N5/c1-3-9-10(14-2)15-12(13)16-11(9)17-7-5-4-6-8-17/h3-8H2,1-2H3,(H3,13,14,15,16)
Definition date:	2019-04-18
Last modified:	2020-10-23
Release date:	2020-10-28
Identifier:	5-ethyl-~{N}4-methyl-6-piperidin-1-yl-pyrimidine-2,4-diamine

CEU

CEU
Name:	N4-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
Formula:	C10 H18 N6
SMILES:	CNc1cc(nc(N)n1)N2CCN(C)CC2
InChi:	InChI=1S/C10H18N6/c1-12-8-7-9(14-10(11)13-8)16-5-3-15(2)4-6-16/h7H,3-6H2,1-2H3,(H3,11,12,13,14)
Definition date:	2019-04-24
Last modified:	2020-10-23
Release date:	2020-10-28
Identifier:	~{N}4-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine

CG0

CG0
Name:	N4-cyclopropyl-5-ethyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
Formula:	C14 H24 N6
SMILES:	CCc1c(NC2CC2)nc(N)nc1N3CCN(C)CC3
InChi:	InChI=1S/C14H24N6/c1-3-11-12(16-10-4-5-10)17-14(15)18-13(11)20-8-6-19(2)7-9-20/h10H,3-9H2,1-2H3,(H3,15,16,17,18)
Definition date:	2019-04-24
Last modified:	2020-10-23
Release date:	2020-10-28
Identifier:	~{N}4-cyclopropyl-5-ethyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine

CGX

CGX
Name:	N4-cyclopropyl-5-ethyl-6-piperidin-1-yl-pyrimidine-2,4-diamine
Formula:	C14 H23 N5
SMILES:	CCc1c(NC2CC2)nc(N)nc1N3CCCCC3
InChi:	InChI=1S/C14H23N5/c1-2-11-12(16-10-6-7-10)17-14(15)18-13(11)19-8-4-3-5-9-19/h10H,2-9H2,1H3,(H3,15,16,17,18)
Definition date:	2019-04-24
Last modified:	2020-10-23
Release date:	2020-10-28
Identifier:	~{N}4-cyclopropyl-5-ethyl-6-piperidin-1-yl-pyrimidine-2,4-diamine

CJ0

CJ0
Name:	N4-methyl-6-morpholin-4-yl-pyrimidine-2,4-diamine
Formula:	C9 H15 N5 O
SMILES:	CNc1cc(nc(N)n1)N2CCOCC2
InChi:	InChI=1S/C9H15N5O/c1-11-7-6-8(13-9(10)12-7)14-2-4-15-5-3-14/h6H,2-5H2,1H3,(H3,10,11,12,13)
Definition date:	2019-04-24
Last modified:	2020-10-23
Release date:	2020-10-28
Identifier:	~{N}4-methyl-6-morpholin-4-yl-pyrimidine-2,4-diamine

CJ6

CJ6
Name:	N4-cyclopropyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
Formula:	C12 H20 N6
SMILES:	CN1CCN(CC1)c2cc(NC3CC3)nc(N)n2
InChi:	InChI=1S/C12H20N6/c1-17-4-6-18(7-5-17)11-8-10(14-9-2-3-9)15-12(13)16-11/h8-9H,2-7H2,1H3,(H3,13,14,15,16)
Definition date:	2019-04-24
Last modified:	2020-10-23
Release date:	2020-10-28
Identifier:	~{N}4-cyclopropyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine

CJ9

CJ9
Name:	N4-cyclopropyl-6-piperidin-1-yl-pyrimidine-2,4-diamine
Formula:	C12 H19 N5
SMILES:	Nc1nc(NC2CC2)cc(n1)N3CCCCC3
InChi:	InChI=1S/C12H19N5/c13-12-15-10(14-9-4-5-9)8-11(16-12)17-6-2-1-3-7-17/h8-9H,1-7H2,(H3,13,14,15,16)
Definition date:	2019-04-24
Last modified:	2020-10-23
Release date:	2020-10-28
Identifier:	~{N}4-cyclopropyl-6-piperidin-1-yl-pyrimidine-2,4-diamine

CJF

CJF
Name:	N4-cyclopropyl-6-morpholin-4-yl-pyrimidine-2,4-diamine
Formula:	C11 H17 N5 O
SMILES:	Nc1nc(NC2CC2)cc(n1)N3CCOCC3
InChi:	InChI=1S/C11H17N5O/c12-11-14-9(13-8-1-2-8)7-10(15-11)16-3-5-17-6-4-16/h7-8H,1-6H2,(H3,12,13,14,15)
Definition date:	2019-04-24
Last modified:	2020-10-23
Release date:	2020-10-28
Identifier:	~{N}4-cyclopropyl-6-morpholin-4-yl-pyrimidine-2,4-diamine

CJL

CJL
Name:	N4-cyclopropyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine-2,4-diamine
Formula:	C14 H22 N6 O
SMILES:	Nc1nc(NC2CC2)cc(n1)N3CCN(CC3)C4COC4
InChi:	InChI=1S/C14H22N6O/c15-14-17-12(16-10-1-2-10)7-13(18-14)20-5-3-19(4-6-20)11-8-21-9-11/h7,10-11H,1-6,8-9H2,(H3,15,16,17,18)
Definition date:	2019-04-24
Last modified:	2020-10-23
Release date:	2020-10-28
Identifier:	~{N}4-cyclopropyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine-2,4-diamine

CJR

CJR
Name:	N4-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine-2,4-diamine
Formula:	C12 H20 N6 O
SMILES:	CNc1cc(nc(N)n1)N2CCN(CC2)C3COC3
InChi:	InChI=1S/C12H20N6O/c1-14-10-6-11(16-12(13)15-10)18-4-2-17(3-5-18)9-7-19-8-9/h6,9H,2-5,7-8H2,1H3,(H3,13,14,15,16)
Definition date:	2019-04-24
Last modified:	2020-10-23
Release date:	2020-10-28
Identifier:	~{N}4-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine-2,4-diamine

CJU

CJU
Name:	N4-methyl-6-piperidin-1-yl-pyrimidine-2,4-diamine
Formula:	C10 H17 N5
SMILES:	CNc1cc(nc(N)n1)N2CCCCC2
InChi:	InChI=1S/C10H17N5/c1-12-8-7-9(14-10(11)13-8)15-5-3-2-4-6-15/h7H,2-6H2,1H3,(H3,11,12,13,14)
Definition date:	2019-04-24
Last modified:	2020-10-23
Release date:	2020-10-28
Identifier:	~{N}4-methyl-6-piperidin-1-yl-pyrimidine-2,4-diamine

95F

95F
Name:	5-ethyl-4-methyl-6-(morpholin-4-yl)pyrimidin-2-amine
Formula:	C11 H18 N4 O
SMILES:	c2(nc(N1CCOCC1)c(c(n2)C)CC)N
InChi:	InChI=1S/C11H18N4O/c1-3-9-8(2)13-11(12)14-10(9)15-4-6-16-7-5-15/h3-7H2,1-2H3,(H2,12,13,14)
Definition date:	2017-12-22
Last modified:	2020-10-23
Release date:	2020-10-28
Identifier:	5-ethyl-4-methyl-6-(morpholin-4-yl)pyrimidin-2-amine

95L

95L
Name:	4-amino-6-fluoroquinoline-3-carbohydrazide
Formula:	C10 H9 F N4 O
SMILES:	NNC(=O)c2cnc1ccc(cc1c2N)F
InChi:	InChI=1S/C10H9FN4O/c11-5-1-2-8-6(3-5)9(12)7(4-14-8)10(16)15-13/h1-4H,13H2,(H2,12,14)(H,15,16)
Definition date:	2017-12-22
Last modified:	2020-10-23
Release date:	2020-10-28
Identifier:	4-amino-6-fluoroquinoline-3-carbohydrazide

95R

95R
Name:	(4R)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione
Formula:	C16 H17 N O3
SMILES:	N3C1=C(C(CCC1)=O)C(c2ccccc2OC)CC3=O
InChi:	InChI=1S/C16H17NO3/c1-20-14-8-3-2-5-10(14)11-9-15(19)17-12-6-4-7-13(18)16(11)12/h2-3,5,8,11H,4,6-7,9H2,1H3,(H,17,19)/t11-/m1/s1
Definition date:	2017-12-22
Last modified:	2020-10-23
Release date:	2020-10-28
Identifier:	(4R)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione

W4D

W4D
Name:	3-benzyl-6-(1H-pyrazol-4-yl)quinazolin-4(3H)-one
Formula:	C18 H14 N4 O
SMILES:	c1ccc(cc1)CN3C=Nc2ccc(cc2C3=O)c4cnnc4
InChi:	InChI=1S/C18H14N4O/c23-18-16-8-14(15-9-20-21-10-15)6-7-17(16)19-12-22(18)11-13-4-2-1-3-5-13/h1-10,12H,11H2,(H,20,21)
Definition date:	2020-09-27
Last modified:	2020-10-23
Release date:	2020-10-28
Identifier:	3-benzyl-6-(1H-pyrazol-4-yl)quinazolin-4(3H)-one

W4G

W4G
Name:	3-benzyl-7-(1H-pyrazol-4-yl)quinazolin-4(3H)-one
Formula:	C18 H14 N4 O
SMILES:	C3(c2ccc(c1cnnc1)cc2N=CN3Cc4ccccc4)=O
InChi:	InChI=1S/C18H14N4O/c23-18-16-7-6-14(15-9-20-21-10-15)8-17(16)19-12-22(18)11-13-4-2-1-3-5-13/h1-10,12H,11H2,(H,20,21)
Definition date:	2020-09-28
Last modified:	2020-10-23
Release date:	2020-10-28
Identifier:	3-benzyl-7-(1H-pyrazol-4-yl)quinazolin-4(3H)-one

WA3

WA3
Name:	(2S,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(1-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({4-[({[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]sulfanyl}tetrahydro-2H-pyran-2-yl]methyl}sulfanyl)methyl]-1H-1,2,3-triazol-1-yl}methyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]sulfanyl}methyl)tetrahydro-2H-pyran-2-yl]sulfanyl}tetrahydro-2H-pyran-3,4,5-triol
Formula:	C42 H68 N6 O27 S4
SMILES:	C1(C(C(O)C(O)C(O1)CO)O)SC2OC(C(C(C2O)O)O)CSCc8nnn(CC3OC(C(C(C3O)O)O)OC4OC(C(C(C4O)O)O)Cn5cc(nn5)CSCC7C(C(O)C(O)C(SC6C(C(O)C(O)C(CO)O6)O)O7)O)c8
InChi:	InChI=1S/C42H68N6O27S4/c49-5-15-21(53)27(59)33(65)39(71-15)78-41-35(67)29(61)23(55)17(73-41)9-76-7-11-1-47(45-43-11)3-13-19(51)25(57)31(63)37(69-13)75-38-32(64)26(58)20(52)14(70-38)4-48-2-12(44-46-48)8-77-10-18-24(56)30(62)36(68)42(74-18)79-40-34(66)28(60)22(54)16(6-50)72-40/h1-2,13-42,49-68H,3-10H2/t13-,14-,15-,16+,17-,18-,19-,20-,21+,22+,23-,24-,25+,26+,27+,28+,29+,30+,31-,32-,33-,34-,35-,36-,37-,38-,39+,40+,41+,42+/m1/s1
Definition date:	2020-01-09
Last modified:	2020-10-23
Release date:	2020-10-28
Identifier:	(2S,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(1-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({4-[({[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]sulfanyl}tetrahydro-2H-pyran-2-yl]methyl}sulfanyl)methyl]-1H-1,2,3-triazol-1-yl}methyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]sulfanyl}methyl)tetrahydro-2H-pyran-2-yl]sulfanyl}tetrahydro-2H-pyran-3,4,5-triol (non-preferred name)

E4X

E4X
Name:	4-bromo-N-((1S,2R)-2-(naphthalen-1-yl)-1-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)benzenesulfonamide
Formula:	C21 H18 Br N3 O4 S
SMILES:	C[CH]([CH](N[S](=O)(=O)c1ccc(Br)cc1)C2=NNC(=O)O2)c3cccc4ccccc34
InChi:	InChI=1S/C21H18BrN3O4S/c1-13(17-8-4-6-14-5-2-3-7-18(14)17)19(20-23-24-21(26)29-20)25-30(27,28)16-11-9-15(22)10-12-16/h2-13,19,25H,1H3,(H,24,26)/t13-,19+/m1/s1
Definition date:	2019-10-16
Last modified:	2020-10-23
Release date:	2020-10-28
Identifier:	4-bromanyl-~{N}-[(1~{S},2~{R})-2-naphthalen-1-yl-1-(2-oxidanylidene-3~{H}-1,3,4-oxadiazol-5-yl)propyl]benzenesulfonamide

WD1

WD1
Name:	2-({[(1S,3S)-3-fluorocyclohexyl]methyl}amino)ethane-1,1-diol
Formula:	C9 H18 F N O2
SMILES:	OC(O)CNCC1CC(CCC1)F
InChi:	InChI=1S/C9H18FNO2/c10-8-3-1-2-7(4-8)5-11-6-9(12)13/h7-9,11-13H,1-6H2/t7-,8-/m0/s1
Definition date:	2020-10-14
Last modified:	2020-10-23
Release date:	2020-10-28
Identifier:	2-({[(1S,3S)-3-fluorocyclohexyl]methyl}amino)ethane-1,1-diol

EDX

EDX
Name:	(2~{S})-6-carbamimidamido-2-(phenylmethoxycarbonylamino)hexanoic acid
Formula:	C15 H22 N4 O4
SMILES:	NC(=N)NCCCC[CH](NC(=O)OCc1ccccc1)C(O)=O
InChi:	InChI=1S/C15H22N4O4/c16-14(17)18-9-5-4-8-12(13(20)21)19-15(22)23-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,19,22)(H,20,21)(H4,16,17,18)/t12-/m0/s1
Definition date:	2019-12-13
Last modified:	2020-10-23
Release date:	2020-10-28
Identifier:	(2~{S})-6-carbamimidamido-2-(phenylmethoxycarbonylamino)hexanoic acid

Q2Z

Q2Z
Name:	Carborane ethyl-sulfonamide
Formula:	C4 H6 B10 N O2 S
SMILES:	N[S](=O)(=O)CC[C]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C]3%15%18[B]47%14%16
InChi:	InChI=1S/C4H6B10NO2S/c15-18(16,17)2-1-4-3-5(4)7(3)8(3)6(3,4)10(4)9(4,5)11(5,7)13(7,8)12(6,8,10)14(9,10,11)13/h1-2H2,(H2,15,16,17)
Definition date:	2020-05-07
Last modified:	2020-10-23
Release date:	2020-10-28

Q38

Q38
Name:	Carborane nido-pentyl-sulfonamide
Formula:	C7 H12 B9 N O2 S
SMILES:	N[S](=O)(=O)CCCCC[C+]123[B-]45[B+]67[B-]89[C]1%10[B]8%11%12[B]69%13[B]47%14[B]25%15[B]3%10%11[B]%12%13%14%15
InChi:	InChI=1S/C7H12B9NO2S/c17-20(18,19)5-3-1-2-4-7-6-8-10-9(7)13(7)11(6,7)12(6,8)14(8,10)15(9,10,13)16(11,12,13)14/h1-5H2,(H2,17,18,19)
Definition date:	2020-05-07
Last modified:	2020-10-23
Release date:	2020-10-28

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