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RXQ

RXQ
Name:	N-[3-[5-(4-Chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]benzenesulfonamide
Formula:	C26 H16 Cl F2 N3 O3 S
SMILES:	Fc1ccc(N[S](=O)(=O)c2ccccc2)c(F)c1C(=O)c3c[nH]c4ncc(cc34)c5ccc(Cl)cc5
InChi:	InChI=1S/C26H16ClF2N3O3S/c27-17-8-6-15(7-9-17)16-12-19-20(14-31-26(19)30-13-16)25(33)23-21(28)10-11-22(24(23)29)32-36(34,35)18-4-2-1-3-5-18/h1-14,32H,(H,30,31)
Synonyms:	N-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl]-2,4-bis(fluoranyl)phenyl]benzenesulfonamide
Definition date:	2020-10-31
Last modified:	2020-11-20
Release date:	2020-11-25
Identifier:	~{N}-[3-[[5-(4-chlorophenyl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]carbonyl]-2,4-bis(fluoranyl)phenyl]benzenesulfonamide

RXY

RXY
Name:	(7Z,19R,22R)-25-amino-22-hydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphapentacos-7-en-19-yl (9Z)-octadec-9-enoate
Formula:	C39 H74 N O8 P
SMILES:	CCCCCCCCC=C/CCCCCCCC(=O)OC(COP(=O)(O)OCCN)COC(=O)CCCCCCC[C@H]=CCCCCCC
InChi:	InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h14,16-18,37H,3-13,15,19-36,40H2,1-2H3,(H,43,44)/b16-14-,18-17-/t37-/m1/s1
Definition date:	2020-02-28
Last modified:	2020-11-20
Release date:	2020-11-25
Identifier:	(7Z,19R,22R)-25-amino-22-hydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphapentacos-7-en-19-yl (9Z)-octadec-9-enoate

BY9

BY9
Name:	12-beta-D-glucopyranosyl-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione
Formula:	C26 H21 N3 O7
SMILES:	c1c7c(ccc1)c3c(c5c(c2C(=O)NC(c23)=O)c4ccccc4n5C6OC(C(C(C6O)O)O)CO)n7
InChi:	InChI=1S/C26H21N3O7/c30-9-14-21(31)22(32)23(33)26(36-14)29-13-8-4-2-6-11(13)16-18-17(24(34)28-25(18)35)15-10-5-1-3-7-12(10)27-19(15)20(16)29/h1-8,14,21-23,26-27,30-33H,9H2,(H,28,34,35)/t14-,21-,22+,23-,26-/m1/s1
Synonyms:	rebeccamycin analogue
Definition date:	2019-11-04
Last modified:	2020-11-20
Release date:	2020-11-25
Identifier:	12-beta-D-glucopyranosyl-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione

TM8

TM8
Name:	Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-1-phenyl-4-(phenylsulfonyl)butan-2-yl]-L-phenylalaninamide
Formula:	C33 H34 N2 O5 S
SMILES:	N(C(OCc1ccccc1)=O)C(Cc2ccccc2)C(=O)NC(CCS(c3ccccc3)(=O)=O)Cc4ccccc4
InChi:	InChI=1S/C33H34N2O5S/c36-32(31(24-27-15-7-2-8-16-27)35-33(37)40-25-28-17-9-3-10-18-28)34-29(23-26-13-5-1-6-14-26)21-22-41(38,39)30-19-11-4-12-20-30/h1-20,29,31H,21-25H2,(H,34,36)(H,35,37)/t29-,31+/m1/s1
Definition date:	2019-11-07
Last modified:	2020-11-20
Release date:	2020-11-25
Identifier:	Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-1-phenyl-4-(phenylsulfonyl)butan-2-yl]-L-phenylalaninamide

UWM

UWM
Name:	trans-3-(cyanomethyl)-3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}cyclobutane-1-carbonitrile
Formula:	C20 H17 N9
SMILES:	n1c(cn4c(c1c2cnn(c2)C3(CC#N)CC(C#N)C3)ccn4)c5cn(nc5)C
InChi:	InChI=1S/C20H17N9/c1-27-11-15(9-24-27)17-13-28-18(2-5-23-28)19(26-17)16-10-25-29(12-16)20(3-4-21)6-14(7-20)8-22/h2,5,9-14H,3,6-7H2,1H3/t14-,20-
Definition date:	2020-06-02
Last modified:	2020-11-20
Release date:	2020-11-25
Identifier:	trans-3-(cyanomethyl)-3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}cyclobutane-1-carbonitrile

UWP

UWP
Name:	[3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile
Formula:	C20 H18 F3 N9
SMILES:	n15c(c(nc(c1)c2cnn(C)c2)c3cn(nc3)C4(CN(C4)CC(F)(F)F)CC#N)ccn5
InChi:	InChI=1S/C20H18F3N9/c1-29-8-14(6-26-29)16-10-31-17(2-5-25-31)18(28-16)15-7-27-32(9-15)19(3-4-24)11-30(12-19)13-20(21,22)23/h2,5-10H,3,11-13H2,1H3
Definition date:	2020-06-02
Last modified:	2020-11-20
Release date:	2020-11-25
Identifier:	[3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile

V4D

V4D
Name:	4-({4-amino-6-[(1H-indol-5-yl)oxy]-1,3,5-triazin-2-yl}amino)benzene-1-sulfonamide
Formula:	C17 H15 N7 O3 S
SMILES:	c4c(S(N)(=O)=O)ccc(Nc1nc(N)nc(n1)Oc2cc3c(cc2)ncc3)c4
InChi:	InChI=1S/C17H15N7O3S/c18-15-22-16(21-11-1-4-13(5-2-11)28(19,25)26)24-17(23-15)27-12-3-6-14-10(9-12)7-8-20-14/h1-9,20H,(H2,19,25,26)(H3,18,21,22,23,24)
Definition date:	2020-06-25
Last modified:	2020-11-20
Release date:	2020-11-25
Identifier:	4-({4-amino-6-[(1H-indol-5-yl)oxy]-1,3,5-triazin-2-yl}amino)benzene-1-sulfonamide

V9J

V9J
Name:	3-(4-fluorophenyl)-2-(4-hydroxyphenoxy)-1-benzothiophene-6-ol
Formula:	C20 H13 F O3 S
SMILES:	c1c(ccc(c1)O)Oc3sc2c(ccc(c2)O)c3c4ccc(cc4)F
InChi:	InChI=1S/C20H13FO3S/c21-13-3-1-12(2-4-13)19-17-10-7-15(23)11-18(17)25-20(19)24-16-8-5-14(22)6-9-16/h1-11,22-23H
Definition date:	2020-07-21
Last modified:	2020-11-20
Release date:	2020-11-25
Identifier:	3-(4-fluorophenyl)-2-(4-hydroxyphenoxy)-1-benzothiophene-6-ol

W4M

W4M
Name:	(hydroxy{(1S)-1-(methylsulfanyl)-2-[5-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)-1H-benzotriazol-1-yl]ethyl}amino)methanol
Formula:	C23 H27 N5 O3 S
SMILES:	c2(cc1c(n(CC(SC)N(O)CO)nn1)cc2)C#Cc4ccc(CN3CCOCC3)cc4
InChi:	InChI=1S/C23H27N5O3S/c1-32-23(28(30)17-29)16-27-22-9-8-19(14-21(22)24-25-27)5-2-18-3-6-20(7-4-18)15-26-10-12-31-13-11-26/h3-4,6-9,14,23,29-30H,10-13,15-17H2,1H3/t23-/m0/s1
Definition date:	2020-09-29
Last modified:	2020-11-20
Release date:	2020-11-25
Identifier:	(hydroxy{(1S)-1-(methylsulfanyl)-2-[5-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)-1H-benzotriazol-1-yl]ethyl}amino)methanol

W4P

W4P
Name:	N-hydroxy-N-[(1S)-2-{5-[(4-{[2-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)ethynyl]-1H-benzotriazol-1-yl}-1-(methylsulfanyl)ethyl]formamide
Formula:	C23 H22 N6 O3 S
SMILES:	c2(cc1c(n(CC(SC)N(O)C=O)nn1)cc2)C#Cc4ccc(Cn3ccnc3CO)cc4
InChi:	InChI=1S/C23H22N6O3S/c1-33-23(29(32)16-31)14-28-21-9-8-18(12-20(21)25-26-28)5-2-17-3-6-19(7-4-17)13-27-11-10-24-22(27)15-30/h3-4,6-12,16,23,30,32H,13-15H2,1H3/t23-/m0/s1
Definition date:	2020-09-29
Last modified:	2020-11-20
Release date:	2020-11-25
Identifier:	N-hydroxy-N-[(1S)-2-{5-[(4-{[2-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)ethynyl]-1H-benzotriazol-1-yl}-1-(methylsulfanyl)ethyl]formamide

W8P

W8P
Name:	N-hydroxy-N-[(1R)-2-{5-[(4-{[2-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)ethynyl]-1H-benzotriazol-1-yl}-1-(methylsulfanyl)ethyl]formamide
Formula:	C23 H22 N6 O3 S
SMILES:	c2(ccc1n(CC(SC)N(O)C=O)nnc1c2)C#Cc4ccc(Cn3ccnc3CO)cc4
InChi:	InChI=1S/C23H22N6O3S/c1-33-23(29(32)16-31)14-28-21-9-8-18(12-20(21)25-26-28)5-2-17-3-6-19(7-4-17)13-27-11-10-24-22(27)15-30/h3-4,6-12,16,23,30,32H,13-15H2,1H3/t23-/m1/s1
Definition date:	2020-09-30
Last modified:	2020-11-20
Release date:	2020-11-25
Identifier:	N-hydroxy-N-[(1R)-2-{5-[(4-{[2-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)ethynyl]-1H-benzotriazol-1-yl}-1-(methylsulfanyl)ethyl]formamide

E83

E83
Name:	2-[[3-[(2E)-2-[1,3-bis(oxidanylidene)-1-phenyl-butan-2-ylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid
Formula:	C23 H19 N3 O6 S
SMILES:	CC(=O)C(=NNc1cccc(c1)[S](=O)(=O)Nc2ccccc2C(O)=O)C(=O)c3ccccc3
InChi:	InChI=1S/C23H19N3O6S/c1-15(27)21(22(28)16-8-3-2-4-9-16)25-24-17-10-7-11-18(14-17)33(31,32)26-20-13-6-5-12-19(20)23(29)30/h2-14,24,26H,1H3,(H,29,30)/b25-21+
Definition date:	2019-11-19
Last modified:	2020-11-20
Release date:	2020-11-25
Identifier:	2-[[3-[(2~{E})-2-[1,3-bis(oxidanylidene)-1-phenyl-butan-2-ylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid

E9R

E9R
Name:	(2~{S})-6-[4-(hydroxymethyl)-3-oxidanyl-pyridin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)hexanoic acid
Formula:	C20 H25 N2 O6
SMILES:	OCc1cc[n+](CCCC[CH](NC(=O)OCc2ccccc2)C(O)=O)cc1O
InChi:	InChI=1S/C20H24N2O6/c23-13-16-9-11-22(12-18(16)24)10-5-4-8-17(19(25)26)21-20(27)28-14-15-6-2-1-3-7-15/h1-3,6-7,9,11-12,17,23H,4-5,8,10,13-14H2,(H2-,21,24,25,26,27)/p+1/t17-/m0/s1
Definition date:	2019-11-26
Last modified:	2020-11-20
Release date:	2020-11-25
Identifier:	(2~{S})-6-[4-(hydroxymethyl)-3-oxidanyl-pyridin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)hexanoic acid

WGA

WGA
Name:	(3S)-1-(3-fluoropyridin-2-yl)-4,4-dimethylpyrrolidin-3-ol
Formula:	C11 H15 F N2 O
SMILES:	c2ccnc(N1CC(C(C)(C1)C)O)c2F
InChi:	InChI=1S/C11H15FN2O/c1-11(2)7-14(6-9(11)15)10-8(12)4-3-5-13-10/h3-5,9,15H,6-7H2,1-2H3/t9-/m1/s1
Definition date:	2020-10-29
Last modified:	2020-11-20
Release date:	2020-11-25
Identifier:	(3S)-1-(3-fluoropyridin-2-yl)-4,4-dimethylpyrrolidin-3-ol

WGD

WGD
Name:	1-{(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl}methanamine
Formula:	C10 H16 F N3 S
SMILES:	n1c(C)scc1CN2CC(F)CC2CN
InChi:	InChI=1S/C10H16FN3S/c1-7-13-9(6-15-7)5-14-4-8(11)2-10(14)3-12/h6,8,10H,2-5,12H2,1H3/t8-,10-/m0/s1
Definition date:	2020-10-29
Last modified:	2020-11-20
Release date:	2020-11-25
Identifier:	1-{(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl}methanamine

WUG

WUG
Name:	1-(2,4-dimethyl-1H-imidazol-5-yl)methanamine
Formula:	C6 H11 N3
SMILES:	Cc1c(CN)nc(n1)C
InChi:	InChI=1S/C6H11N3/c1-4-6(3-7)9-5(2)8-4/h3,7H2,1-2H3,(H,8,9)
Definition date:	2020-11-17
Last modified:	2020-11-20
Release date:	2020-11-25
Identifier:	1-(2,4-dimethyl-1H-imidazol-5-yl)methanamine

WUJ

WUJ
Name:	N-[(furan-2-yl)methyl]urea
Formula:	C6 H8 N2 O2
SMILES:	NC(NCc1ccco1)=O
InChi:	InChI=1S/C6H8N2O2/c7-6(9)8-4-5-2-1-3-10-5/h1-3H,4H2,(H3,7,8,9)
Definition date:	2020-11-17
Last modified:	2020-11-20
Release date:	2020-11-25
Identifier:	N-[(furan-2-yl)methyl]urea

WUM

WUM
Name:	4-[(dimethylamino)methyl]-1,3-thiazol-2-amine
Formula:	C6 H11 N3 S
SMILES:	CN(C)Cc1nc(sc1)N
InChi:	InChI=1S/C6H11N3S/c1-9(2)3-5-4-10-6(7)8-5/h4H,3H2,1-2H3,(H2,7,8)
Definition date:	2020-11-17
Last modified:	2020-11-20
Release date:	2020-11-25
Identifier:	4-[(dimethylamino)methyl]-1,3-thiazol-2-amine

WUS

WUS
Name:	(5R)-2-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-5-amine
Formula:	C8 H13 N3
SMILES:	c12CC(CCc1nc(C)n2)N
InChi:	InChI=1S/C8H13N3/c1-5-10-7-3-2-6(9)4-8(7)11-5/h6H,2-4,9H2,1H3,(H,10,11)/t6-/m1/s1
Definition date:	2020-11-17
Last modified:	2020-11-20
Release date:	2020-11-25
Identifier:	(5R)-2-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-5-amine

WUV

WUV
Name:	5'-thiothymidine
Formula:	C10 H14 N2 O4 S
SMILES:	C(S)C2C(CC(N1C(NC(C(C)=C1)=O)=O)O2)O
InChi:	InChI=1S/C10H14N2O4S/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(4-17)16-8/h3,6-8,13,17H,2,4H2,1H3,(H,11,14,15)/t6-,7+,8+/m0/s1
Definition date:	2020-11-17
Last modified:	2020-11-20
Release date:	2020-11-25
Identifier:	5'-thiothymidine

WUY

WUY
Name:	N-(2-aminoethyl)-N'-phenylurea
Formula:	C9 H13 N3 O
SMILES:	c1ccc(NC(NCCN)=O)cc1
InChi:	InChI=1S/C9H13N3O/c10-6-7-11-9(13)12-8-4-2-1-3-5-8/h1-5H,6-7,10H2,(H2,11,12,13)
Definition date:	2020-11-17
Last modified:	2020-11-20
Release date:	2020-11-25
Identifier:	N-(2-aminoethyl)-N'-phenylurea

ER0

ER0
Name:	[(2~{R},3~{S})-2,3,4-tris(oxidanyl)butyl] (5~{R},9~{R},13~{R})-5,9,13,17-tetramethyloctadecanoate
Formula:	C26 H52 O5
SMILES:	CC(C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCCC(=O)OC[CH](O)[CH](O)CO
InChi:	InChI=1S/C26H52O5/c1-20(2)10-6-11-21(3)12-7-13-22(4)14-8-15-23(5)16-9-17-26(30)31-19-25(29)24(28)18-27/h20-25,27-29H,6-19H2,1-5H3/t21-,22-,23-,24+,25-/m1/s1
Definition date:	2020-01-16
Last modified:	2020-11-20
Release date:	2020-11-25
Identifier:	[(2~{R},3~{S})-2,3,4-tris(oxidanyl)butyl] (5~{R},9~{R},13~{R})-5,9,13,17-tetramethyloctadecanoate

EXF

EXF
Name:	N-[(2R)-2-fluoranyl-3-methyl-3-oxidanyl-butyl]-6-[(6-fluoranylpyrazolo[1,5-a]pyrimidin-5-yl)amino]-4-(propan-2-ylamino)pyridine-3-carboxamide
Formula:	C20 H25 F2 N7 O2
SMILES:	CC(C)Nc1cc(Nc2nc3ccnn3cc2F)ncc1C(=O)NC[CH](F)C(C)(C)O
InChi:	InChI=1S/C20H25F2N7O2/c1-11(2)26-14-7-16(27-18-13(21)10-29-17(28-18)5-6-25-29)23-8-12(14)19(30)24-9-15(22)20(3,4)31/h5-8,10-11,15,31H,9H2,1-4H3,(H,24,30)(H2,23,26,27,28)/t15-/m1/s1
Definition date:	2020-02-14
Last modified:	2020-11-20
Release date:	2020-11-25
Identifier:	~{N}-[(2~{R})-2-fluoranyl-3-methyl-3-oxidanyl-butyl]-6-[(6-fluoranylpyrazolo[1,5-a]pyrimidin-5-yl)amino]-4-(propan-2-ylamino)pyridine-3-carboxamide

F26

F26
Name:	2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,3,4-trimethyl-benzene
Formula:	C40 H52
SMILES:	CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=Cc1c(C)ccc(C)c1C
InChi:	InChI=1S/C40H52/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-30-40-38(9)29-28-37(8)39(40)10/h11-12,14-19,21-30H,13,20H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,30-27+,32-18+,33-19+,34-23+,35-24+,36-26+
Definition date:	2020-03-17
Last modified:	2020-11-20
Release date:	2020-11-25
Identifier:	2-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E},19~{E})-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,3,4-trimethyl-benzene

F39

F39
Name:	[(2R,3S,4S,5R,6R)-6-[(10E,12E,14E)-2,6,10,14,19,23-hexamethyl-25-(2,3,6-trimethylphenyl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl dodecanoate
Formula:	C58 H86 O7
SMILES:	CCCCCCCCCCCC(=O)OC[CH]1O[CH](OC(C)(C)CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=Cc2c(C)ccc(C)c2C)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C58H86O7/c1-12-13-14-15-16-17-18-19-20-36-53(59)63-42-52-54(60)55(61)56(62)57(64-52)65-58(10,11)41-26-35-46(5)33-24-32-45(4)31-23-29-43(2)27-21-22-28-44(3)30-25-34-47(6)37-40-51-49(8)39-38-48(7)50(51)9/h21-25,27-34,37-40,52,54-57,60-62H,12-20,26,35-36,41-42H2,1-11H3/b22-21?,29-23+,30-25?,32-24+,40-37+,43-27+,44-28?,45-31+,46-33?,47-34-/t52-,54-,55+,56-,57-/m1/s1
Definition date:	2020-03-18
Last modified:	2020-11-20
Release date:	2020-11-25
Identifier:	[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(10~{E},12~{E},14~{E})-2,6,10,14,19,23-hexamethyl-25-(2,3,6-trimethylphenyl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl dodecanoate

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