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JQW

JQW
Name:	4-[6,7-bis(chloranyl)-1~{H}-indol-3-yl]pyrimidin-2-amine
Formula:	C12 H8 Cl2 N4
SMILES:	Nc1nccc(n1)c2c[nH]c3c(Cl)c(Cl)ccc23
InChi:	InChI=1S/C12H8Cl2N4/c13-8-2-1-6-7(5-17-11(6)10(8)14)9-3-4-16-12(15)18-9/h1-5,17H,(H2,15,16,18)
Definition date:	2019-03-21
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	4-[6,7-bis(chloranyl)-1~{H}-indol-3-yl]pyrimidin-2-amine

JRE

JRE
Name:	6-[5-chloranyl-4-[(1~{S})-1-oxidanylethyl]pyridin-3-yl]-3,4-dihydro-2~{H}-1,8-naphthyridine-1-carboxamide
Formula:	C16 H17 Cl N4 O2
SMILES:	C[CH](O)c1c(Cl)cncc1c2cnc3N(CCCc3c2)C(N)=O
InChi:	InChI=1S/C16H17ClN4O2/c1-9(22)14-12(7-19-8-13(14)17)11-5-10-3-2-4-21(16(18)23)15(10)20-6-11/h5-9,22H,2-4H2,1H3,(H2,18,23)/t9-/m0/s1
Definition date:	2019-03-21
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	6-[5-chloranyl-4-[(1~{S})-1-oxidanylethyl]pyridin-3-yl]-3,4-dihydro-2~{H}-1,8-naphthyridine-1-carboxamide

JTW

JTW
Name:	4-chloranyl-~{N}-(2-hydroxyethyl)-2-(phenylsulfonyl)-5-sulfamoyl-benzamide
Formula:	C15 H15 Cl N2 O6 S2
SMILES:	N[S](=O)(=O)c1cc(C(=O)NCCO)c(cc1Cl)[S](=O)(=O)c2ccccc2
InChi:	InChI=1S/C15H15ClN2O6S2/c16-12-9-13(25(21,22)10-4-2-1-3-5-10)11(15(20)18-6-7-19)8-14(12)26(17,23)24/h1-5,8-9,19H,6-7H2,(H,18,20)(H2,17,23,24)
Definition date:	2019-03-27
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	4-chloranyl-~{N}-(2-hydroxyethyl)-2-(phenylsulfonyl)-5-sulfamoyl-benzamide

JWQ

JWQ
Name:	(~{E})-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)-~{N}-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
Formula:	C14 H9 F3 N4 O3 S
SMILES:	COc1cc(ccc1O)C=C(C#N)C(=O)Nc2sc(nn2)C(F)(F)F
InChi:	InChI=1S/C14H9F3N4O3S/c1-24-10-5-7(2-3-9(10)22)4-8(6-18)11(23)19-13-21-20-12(25-13)14(15,16)17/h2-5,22H,1H3,(H,19,21,23)/b8-4+
Definition date:	2019-04-09
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(~{E})-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)-~{N}-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

JYZ

JYZ
Name:	(~{E})-2-cyano-~{N}-(2-hydroxyphenyl)-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide
Formula:	C17 H14 N2 O4
SMILES:	COc1cc(ccc1O)C=C(C#N)C(=O)Nc2ccccc2O
InChi:	InChI=1S/C17H14N2O4/c1-23-16-9-11(6-7-15(16)21)8-12(10-18)17(22)19-13-4-2-3-5-14(13)20/h2-9,20-21H,1H3,(H,19,22)/b12-8+
Definition date:	2019-04-11
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(~{E})-2-cyano-~{N}-(2-hydroxyphenyl)-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide

K0N

K0N
Name:	(~{E})-~{N}-(5-~{tert}-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide
Formula:	C17 H18 N4 O3 S
SMILES:	COc1cc(ccc1O)C=C(C#N)C(=O)Nc2sc(nn2)C(C)(C)C
InChi:	InChI=1S/C17H18N4O3S/c1-17(2,3)15-20-21-16(25-15)19-14(23)11(9-18)7-10-5-6-12(22)13(8-10)24-4/h5-8,22H,1-4H3,(H,19,21,23)/b11-7+
Definition date:	2019-04-11
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(~{E})-~{N}-(5-~{tert}-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide

K0Z

K0Z
Name:	(~{E})-~{N}-(5-bromanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide
Formula:	C13 H9 Br N4 O3 S
SMILES:	COc1cc(ccc1O)C=C(C#N)C(=O)Nc2sc(Br)nn2
InChi:	InChI=1S/C13H9BrN4O3S/c1-21-10-5-7(2-3-9(10)19)4-8(6-15)11(20)16-13-18-17-12(14)22-13/h2-5,19H,1H3,(H,16,18,20)/b8-4+
Definition date:	2019-04-14
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(~{E})-~{N}-(5-bromanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide

K1B

K1B
Name:	(~{E})-~{N}-(5-bromanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-nitro-4-oxidanyl-phenyl)prop-2-enamide
Formula:	C12 H6 Br N5 O4 S
SMILES:	Oc1ccc(C=C(C#N)C(=O)Nc2sc(Br)nn2)cc1[N+]([O-])=O
InChi:	InChI=1S/C12H6BrN5O4S/c13-11-16-17-12(23-11)15-10(20)7(5-14)3-6-1-2-9(19)8(4-6)18(21)22/h1-4,19H,(H,15,17,20)/b7-3+
Definition date:	2019-04-15
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(~{E})-~{N}-(5-bromanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-nitro-4-oxidanyl-phenyl)prop-2-enamide

MJD

MJD
Name:	(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate
Formula:	C33 H42 F2 N4 O8 S
SMILES:	C12CC3COC1OCC2C3OC(=O)NC(Cc4cc(cc(c4)F)F)C(O)CN(CC(C)C)S(=O)(=O)c5cc6c(cc5)nc(o6)NC(C)C
InChi:	InChI=1S/C33H42F2N4O8S/c1-17(2)13-39(48(42,43)23-5-6-26-29(12-23)46-32(37-26)36-18(3)4)14-28(40)27(9-19-7-21(34)11-22(35)8-19)38-33(41)47-30-20-10-24-25(30)16-45-31(24)44-15-20/h5-8,11-12,17-18,20,24-25,27-28,30-31,40H,9-10,13-16H2,1-4H3,(H,36,37)(H,38,41)/t20-,24-,25-,27+,28-,30+,31+/m1/s1
Definition date:	2019-04-04
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate

CV5

CV5
Name:	(3~{S})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic acid
Formula:	C30 H32 N4 O5
SMILES:	COc1ccc(CN2CCc3n(CCO)nc(C(=O)N[CH](CC(O)=O)c4ccccc4)c3C2)c5ccccc15
InChi:	InChI=1S/C30H32N4O5/c1-39-27-12-11-21(22-9-5-6-10-23(22)27)18-33-14-13-26-24(19-33)29(32-34(26)15-16-35)30(38)31-25(17-28(36)37)20-7-3-2-4-8-20/h2-12,25,35H,13-19H2,1H3,(H,31,38)(H,36,37)/t25-/m0/s1
Definition date:	2017-12-06
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(3~{S})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic acid

D4O

D4O
Name:	(3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
Formula:	C17 H22 O4
SMILES:	C[CH]1CCC[CH](C1)C[CH]2Cc3cc(O)cc(O)c3C(=O)O2
InChi:	InChI=1S/C17H22O4/c1-10-3-2-4-11(5-10)6-14-8-12-7-13(18)9-15(19)16(12)17(20)21-14/h7,9-11,14,18-19H,2-6,8H2,1H3/t10-,11-,14-/m0/s1
Definition date:	2019-06-27
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one

D4U

D4U
Name:	(3~{S})-3-(cyclohexylmethyl)-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
Formula:	C16 H20 O4
SMILES:	Oc1cc(O)c2C(=O)O[CH](CC3CCCCC3)Cc2c1
InChi:	InChI=1S/C16H20O4/c17-12-7-11-8-13(6-10-4-2-1-3-5-10)20-16(19)15(11)14(18)9-12/h7,9-10,13,17-18H,1-6,8H2/t13-/m0/s1
Definition date:	2019-06-28
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(3~{S})-3-(cyclohexylmethyl)-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one

D4X

D4X
Name:	(3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydro-2~{H}-isoquinolin-1-one
Formula:	C17 H23 N O3
SMILES:	C[CH]1CCC[CH](C1)C[CH]2Cc3cc(O)cc(O)c3C(=O)N2
InChi:	InChI=1S/C17H23NO3/c1-10-3-2-4-11(5-10)6-13-7-12-8-14(19)9-15(20)16(12)17(21)18-13/h8-11,13,19-20H,2-7H2,1H3,(H,18,21)/t10-,11-,13-/m0/s1
Definition date:	2019-07-03
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydro-2~{H}-isoquinolin-1-one

D5F

D5F
Name:	3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)isochromen-1-one
Formula:	C17 H20 O4
SMILES:	C[CH]1CCC[CH](C1)CC2=Cc3cc(O)cc(O)c3C(=O)O2
InChi:	InChI=1S/C17H20O4/c1-10-3-2-4-11(5-10)6-14-8-12-7-13(18)9-15(19)16(12)17(20)21-14/h7-11,18-19H,2-6H2,1H3/t10-,11-/m0/s1
Definition date:	2019-07-03
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)isochromen-1-one

D5O

D5O
Name:	3-(cyclohexylmethyl)-6,8-bis(oxidanyl)isochromen-1-one
Formula:	C16 H18 O4
SMILES:	Oc1cc(O)c2C(=O)OC(=Cc2c1)CC3CCCCC3
InChi:	InChI=1S/C16H18O4/c17-12-7-11-8-13(6-10-4-2-1-3-5-10)20-16(19)15(11)14(18)9-12/h7-10,17-18H,1-6H2
Definition date:	2019-07-03
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	3-(cyclohexylmethyl)-6,8-bis(oxidanyl)isochromen-1-one

KW8

KW8
Name:	(1~{S})-1-ethyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
Formula:	C13 H16 N2
SMILES:	CC[CH]1NCCc2c1[nH]c3ccccc23
InChi:	InChI=1S/C13H16N2/c1-2-11-13-10(7-8-14-11)9-5-3-4-6-12(9)15-13/h3-6,11,14-15H,2,7-8H2,1H3/t11-/m0/s1
Definition date:	2019-07-02
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(1~{S})-1-ethyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole

KWH

KWH
Name:	(1~{S})-1-propyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
Formula:	C14 H18 N2
SMILES:	CCC[CH]1NCCc2c1[nH]c3ccccc23
InChi:	InChI=1S/C14H18N2/c1-2-5-13-14-11(8-9-15-13)10-6-3-4-7-12(10)16-14/h3-4,6-7,13,15-16H,2,5,8-9H2,1H3/t13-/m0/s1
Definition date:	2019-07-02
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(1~{S})-1-propyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole

KWK

KWK
Name:	~{N}-[2-(1~{H}-indol-3-yl)ethyl]-3-methyl-butan-1-amine
Formula:	C15 H22 N2
SMILES:	CC(C)CCNCCc1c[nH]c2ccccc12
InChi:	InChI=1S/C15H22N2/c1-12(2)7-9-16-10-8-13-11-17-15-6-4-3-5-14(13)15/h3-6,11-12,16-17H,7-10H2,1-2H3
Definition date:	2019-07-02
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	~{N}-[2-(1~{H}-indol-3-yl)ethyl]-3-methyl-butan-1-amine

KWQ

KWQ
Name:	(1~{S})-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
Formula:	C15 H20 N2
SMILES:	CC(C)C[CH]1NCCc2c1[nH]c3ccccc23
InChi:	InChI=1S/C15H20N2/c1-10(2)9-14-15-12(7-8-16-14)11-5-3-4-6-13(11)17-15/h3-6,10,14,16-17H,7-9H2,1-2H3/t14-/m0/s1
Definition date:	2019-07-02
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(1~{S})-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole

N8W

N8W
Name:	~{N}-[(6~{S},7~{R},8~{S},8~{a}~{R})-7,8-bis(oxidanyl)-3-oxidanylidene-1,5,6,7,8,8~{a}-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]ethanamide
Formula:	C9 H14 N2 O5
SMILES:	CC(=O)N[CH]1CN2[CH](COC2=O)[CH](O)[CH]1O
InChi:	InChI=1S/C9H14N2O5/c1-4(12)10-5-2-11-6(3-16-9(11)15)8(14)7(5)13/h5-8,13-14H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8-/m0/s1
Definition date:	2019-11-15
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	~{N}-[(6~{S},7~{R},8~{S},8~{a}~{R})-7,8-bis(oxidanyl)-3-oxidanylidene-1,5,6,7,8,8~{a}-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]ethanamide

LKK

LKK
Name:	3-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylcarbamoyl]pentane-3-sulfonic acid
Formula:	C16 H21 Br N4 O4 S
SMILES:	CCC(CC)(C(=O)NCc1cn(Cc2ccc(Br)cc2)nn1)[S](O)(=O)=O
InChi:	InChI=1S/C16H21BrN4O4S/c1-3-16(4-2,26(23,24)25)15(22)18-9-14-11-21(20-19-14)10-12-5-7-13(17)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,22)(H,23,24,25)
Definition date:	2019-08-21
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	3-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylcarbamoyl]pentane-3-sulfonic acid

LOY

LOY
Name:	5'-deoxy-5'-[({(2R)-2-({2-[(N-{(2R)-4-[(dioxo-lambda~5~-phosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-2-[(2R)-pyrrolidin-2-yl]ethyl}sulfonyl)amino]adenosine
Formula:	C27 H44 N9 O11 P S2
SMILES:	N1C(CCC1)C(CS(=O)(=O)NCC4OC(n2cnc3c2ncnc3N)C(O)C4O)SCCNC(CCNC(C(C(COP(=O)=O)(C)C)O)=O)=O
InChi:	InChI=1S/C27H44N9O11PS2/c1-27(2,12-46-48(42)43)22(40)25(41)31-7-5-18(37)30-8-9-49-17(15-4-3-6-29-15)11-50(44,45)35-10-16-20(38)21(39)26(47-16)36-14-34-19-23(28)32-13-33-24(19)36/h13-17,20-22,26,29,35,38-40H,3-12H2,1-2H3,(H,30,37)(H,31,41)(H2,28,32,33)/t15-,16-,17+,20-,21-,22+,26-/m1/s1
Definition date:	2019-03-07
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	5'-deoxy-5'-[({(2R)-2-({2-[(N-{(2R)-4-[(dioxo-lambda~5~-phosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-2-[(2R)-pyrrolidin-2-yl]ethyl}sulfonyl)amino]adenosine

EVC

EVC
Name:	N-ethyl-2-[[4-[[4-(4-methylpiperazin-1-yl)-3-(2-morpholin-4-ylethoxy)phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide
Formula:	C28 H39 N9 O4 S
SMILES:	CCN[S](=O)(=O)c1ccccc1Nc2ncnc(Nc3ccc(N4CCN(C)CC4)c(OCCN5CCOCC5)c3)n2
InChi:	InChI=1S/C28H39N9O4S/c1-3-31-42(38,39)26-7-5-4-6-23(26)33-28-30-21-29-27(34-28)32-22-8-9-24(37-12-10-35(2)11-13-37)25(20-22)41-19-16-36-14-17-40-18-15-36/h4-9,20-21,31H,3,10-19H2,1-2H3,(H2,29,30,32,33,34)
Definition date:	2020-02-05
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	~{N}-ethyl-2-[[4-[[4-(4-methylpiperazin-1-yl)-3-(2-morpholin-4-ylethoxy)phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide

EVL

EVL
Name:	N-ethyl-2-[[4-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide
Formula:	C28 H39 N9 O3 S
SMILES:	CCN[S](=O)(=O)c1ccccc1Nc2ncnc(Nc3ccc(N4CCC(CC4)N5CCN(C)CC5)c(OC)c3)n2
InChi:	InChI=1S/C28H39N9O3S/c1-4-31-41(38,39)26-8-6-5-7-23(26)33-28-30-20-29-27(34-28)32-21-9-10-24(25(19-21)40-3)37-13-11-22(12-14-37)36-17-15-35(2)16-18-36/h5-10,19-20,22,31H,4,11-18H2,1-3H3,(H2,29,30,32,33,34)
Definition date:	2020-02-05
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	~{N}-ethyl-2-[[4-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide

EVR

EVR
Name:	2-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-2-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]pyrimidin-4-yl]amino]-N-ethyl-benzenesulfonamide
Formula:	C39 H52 N8 O5 S
SMILES:	CCN[S](=O)(=O)c1ccccc1Nc2nc(Nc3ccc(N4CCC(CC4)N5CCN(C)CC5)c(OC)c3)ncc2CCc6cc(OC)cc(OC)c6
InChi:	InChI=1S/C39H52N8O5S/c1-6-41-53(48,49)37-10-8-7-9-34(37)43-38-29(12-11-28-23-32(50-3)26-33(24-28)51-4)27-40-39(44-38)42-30-13-14-35(36(25-30)52-5)47-17-15-31(16-18-47)46-21-19-45(2)20-22-46/h7-10,13-14,23-27,31,41H,6,11-12,15-22H2,1-5H3,(H2,40,42,43,44)
Definition date:	2020-02-05
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	2-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-2-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]pyrimidin-4-yl]amino]-~{N}-ethyl-benzenesulfonamide

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數據於2024-07-17公開中

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