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H8X
H8X
Name:N-[(2R)-3-carbazol-9-yl-2-oxidanyl-propyl]-N-(furan-2-ylmethyl)methanesulfonamide
Formula:C21 H22 N2 O4 S
SMILES:C[S](=O)(=O)N(C[CH](O)Cn1c2ccccc2c3ccccc13)Cc4occc4
InChi:InChI=1S/C21H22N2O4S/c1-28(25,26)22(15-17-7-6-12-27-17)13-16(24)14-23-20-10-4-2-8-18(20)19-9-3-5-11-21(19)23/h2-12,16,24H,13-15H2,1H3/t16-/m0/s1
Definition date:2020-11-30
Last modified:2021-06-18
Release date:2021-06-23
Identifier:~{N}-[(2~{R})-3-carbazol-9-yl-2-oxidanyl-propyl]-~{N}-(furan-2-ylmethyl)methanesulfonamide
H9U
H9U
Name:(2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-oxidanyl-oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]pentanedioic acid
Formula:C27 H44 N4 O17
SMILES:C[CH](NC(=O)[CH](C)O[CH]1[CH](NC(C)=O)[CH](O)O[CH](CO)[CH]1O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2NC(C)=O)C(=O)N[CH](CCC(O)=O)C(O)=O
InChi:InChI=1S/C27H44N4O17/c1-9(23(40)31-13(25(42)43)5-6-16(36)37)28-24(41)10(2)45-22-18(30-12(4)35)26(44)46-15(8-33)21(22)48-27-17(29-11(3)34)20(39)19(38)14(7-32)47-27/h9-10,13-15,17-22,26-27,32-33,38-39,44H,5-8H2,1-4H3,(H,28,41)(H,29,34)(H,30,35)(H,31,40)(H,36,37)(H,42,43)/t9-,10+,13+,14+,15+,17+,18+,19+,20+,21+,22+,26-,27-/m0/s1
Definition date:2020-12-11
Last modified:2021-06-18
Release date:2021-06-23
Identifier:(2~{R})-2-[[(2~{S})-2-[[(2~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-3-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-oxidanyl-oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]pentanedioic acid
HG0
HG0
Name:N-[bis(azanyl)methylidene]-3-methylsulfonyl-4-propan-2-yl-benzamide
Formula:C12 H17 N3 O3 S
SMILES:CC(C)c1ccc(cc1[S](C)(=O)=O)C(=O)N=C(N)N
InChi:InChI=1S/C12H17N3O3S/c1-7(2)9-5-4-8(11(16)15-12(13)14)6-10(9)19(3,17)18/h4-7H,1-3H3,(H4,13,14,15,16)
Definition date:2021-01-07
Last modified:2021-06-18
Release date:2021-06-23
Identifier:~{N}-[bis(azanyl)methylidene]-3-methylsulfonyl-4-propan-2-yl-benzamide
NL3
NL3
Name:3-{[6-(7-chloro-1-benzothiophen-2-yl)-1H-indol-1-yl]methyl}-1H-pyrazole-5-carboxylic acid
Formula:C21 H14 Cl N3 O2 S
SMILES:O=C(O)c1cc(n[NH]1)Cn1ccc2ccc(cc21)c1cc2cccc(Cl)c2s1
InChi:InChI=1S/C21H14ClN3O2S/c22-16-3-1-2-14-9-19(28-20(14)16)13-5-4-12-6-7-25(18(12)8-13)11-15-10-17(21(26)27)24-23-15/h1-10H,11H2,(H,23,24)(H,26,27)
Definition date:2021-04-05
Last modified:2021-06-18
Release date:2021-06-23
Identifier:3-{[6-(7-chloro-1-benzothiophen-2-yl)-1H-indol-1-yl]methyl}-1H-pyrazole-5-carboxylic acid
HUO
HUO
Name:(phenylmethyl) N-[(2S)-1-[[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate
Formula:C33 H41 N5 O6 S
SMILES:CC(C)C[CH](NC(=O)[CH](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[CH](C[CH]2CCNC2=O)C(=O)c3sc4ccccc4n3
InChi:InChI=1S/C33H41N5O6S/c1-19(2)16-25(36-31(42)27(20(3)4)38-33(43)44-18-21-10-6-5-7-11-21)30(41)35-24(17-22-14-15-34-29(22)40)28(39)32-37-23-12-8-9-13-26(23)45-32/h5-13,19-20,22,24-25,27H,14-18H2,1-4H3,(H,34,40)(H,35,41)(H,36,42)(H,38,43)/t22-,24-,25-,27-/m0/s1
Definition date:2021-02-02
Last modified:2021-06-18
Release date:2021-06-23
Identifier:(phenylmethyl) ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate
HUR
HUR
Name:N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
Formula:C30 H33 N5 O5 S
SMILES:COc1cccc2[nH]c(cc12)C(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]3CCNC3=O)C(=O)c4sc5ccccc5n4
InChi:InChI=1S/C30H33N5O5S/c1-16(2)13-22(34-29(39)23-15-18-19(32-23)8-6-9-24(18)40-3)28(38)33-21(14-17-11-12-31-27(17)37)26(36)30-35-20-7-4-5-10-25(20)41-30/h4-10,15-17,21-22,32H,11-14H2,1-3H3,(H,31,37)(H,33,38)(H,34,39)/t17-,21-,22-/m0/s1
Definition date:2021-02-02
Last modified:2021-06-18
Release date:2021-06-23
Identifier:~{N}-[(2~{S})-1-[[(2~{S})-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-methoxy-1~{H}-indole-2-carboxamide
HZR
HZR
Name:1-butyl-3-chloranyl-4-(4-phenylpiperidin-1-yl)pyridin-2-one
Formula:C20 H25 Cl N2 O
SMILES:CCCCN1C=CC(=C(Cl)C1=O)N2CCC(CC2)c3ccccc3
InChi:InChI=1S/C20H25ClN2O/c1-2-3-12-23-15-11-18(19(21)20(23)24)22-13-9-17(10-14-22)16-7-5-4-6-8-16/h4-8,11,15,17H,2-3,9-10,12-14H2,1H3
Definition date:2021-03-05
Last modified:2021-06-18
Release date:2021-06-23
Identifier:1-butyl-3-chloranyl-4-(4-phenylpiperidin-1-yl)pyridin-2-one
JOR
JOR
Name:5-fluoranyl-2-(methylsulfonylamino)benzoic acid
Formula:C8 H8 F N O4 S
SMILES:C[S](=O)(=O)Nc1ccc(F)cc1C(O)=O
InChi:InChI=1S/C8H8FNO4S/c1-15(13,14)10-7-3-2-5(9)4-6(7)8(11)12/h2-4,10H,1H3,(H,11,12)
Definition date:2020-06-10
Last modified:2021-06-18
Release date:2021-06-23
Identifier:5-fluoranyl-2-(methylsulfonylamino)benzoic acid
WAM
WAM
Name:2-[(~{E})-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-1-methyl-quinoline-4-carboxamide
Formula:C20 H19 N2 O3
SMILES:C[n+]1c(cc(c2c1cccc2)C(=O)N)[C@H]=[C@H]c3cc(OC)c(cc3)O
InChi:InChI=1S/C20H18N2O3/c1-22-14(9-7-13-8-10-18(23)19(11-13)25-2)12-16(20(21)24)15-5-3-4-6-17(15)22/h3-12H,1-2H3,(H2,21,24)/p+1
Definition date:2020-10-05
Last modified:2021-06-18
Release date:2021-06-23
Identifier:4-carbamoyl-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium
WBJ
WBJ
Name:(2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]but-3-enoic acid
Formula:C12 H15 N2 O7 P
SMILES:Cc1c(c(C/N=C(/C(O)=O)C=C)c(COP(O)(O)=O)cn1)O
InChi:InChI=1S/C12H15N2O7P/c1-3-10(12(16)17)14-5-9-8(6-21-22(18,19)20)4-13-7(2)11(9)15/h3-4,15H,1,5-6H2,2H3,(H,16,17)(H2,18,19,20)/b14-10+
Definition date:2020-10-08
Last modified:2021-06-18
Release date:2021-06-23
Identifier:(2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]but-3-enoic acid
WC4
WC4
Name:(1S)-1,4-anhydro-1-(3-methoxynaphthalen-2-yl)-5-O-phosphono-D-ribitol
Formula:C16 H19 O8 P
SMILES:COc3c(C1C(C(C(COP(O)(=O)O)O1)O)O)cc2c(cccc2)c3
InChi:InChI=1S/C16H19O8P/c1-22-12-7-10-5-3-2-4-9(10)6-11(12)16-15(18)14(17)13(24-16)8-23-25(19,20)21/h2-7,13-18H,8H2,1H3,(H2,19,20,21)/t13-,14-,15-,16+/m1/s1
Definition date:2020-10-12
Last modified:2021-06-18
Release date:2021-06-23
Identifier:(1S)-1,4-anhydro-1-(3-methoxynaphthalen-2-yl)-5-O-phosphono-D-ribitol
WC7
WC7
Name:6-[2-deoxy-5-O-(trihydroxy-lambda~5~-phosphanyl)-beta-D-erythro-pentofuranosyl]thieno[2,3-c]pyridine-7(6H)-thione
Formula:C12 H14 N O6 P S2
SMILES:C1=Cc3c(C(N1C2OC(C(C2)O)COP(=O)(O)O)=S)scc3
InChi:InChI=1S/C12H14NO6PS2/c14-8-5-10(19-9(8)6-18-20(15,16)17)13-3-1-7-2-4-22-11(7)12(13)21/h1-4,8-10,14H,5-6H2,(H2,15,16,17)/t8-,9+,10+/m0/s1
Definition date:2020-10-12
Last modified:2021-06-18
Release date:2021-06-23
Identifier:6-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)thieno[2,3-c]pyridine-7(6H)-thione
WCG
WCG
Name:(1S)-1,4-anhydro-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-1-(3-methoxynaphthalen-2-yl)-D-ribitol
Formula:C16 H21 O14 P3
SMILES:COc2cc1ccccc1cc2C3C(C(C(COP(=O)(O)OP(O)(=O)OP(O)(O)=O)O3)O)O
InChi:InChI=1S/C16H21O14P3/c1-26-12-7-10-5-3-2-4-9(10)6-11(12)16-15(18)14(17)13(28-16)8-27-32(22,23)30-33(24,25)29-31(19,20)21/h2-7,13-18H,8H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21)/t13-,14-,15-,16+/m1/s1
Definition date:2020-10-13
Last modified:2021-06-18
Release date:2021-06-23
Identifier:(1S)-1,4-anhydro-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-1-(3-methoxynaphthalen-2-yl)-D-ribitol
WG1
WG1
Name:6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
Formula:C20 H27 F2 N5 O4 S
SMILES:c2nc(NC1CCN(CC1)S(C)(=O)=O)nc3c2C=C(C(N3C4CCCC4(C)O)=O)C(F)F
InChi:InChI=1S/C20H27F2N5O4S/c1-20(29)7-3-4-15(20)27-17-12(10-14(16(21)22)18(27)28)11-23-19(25-17)24-13-5-8-26(9-6-13)32(2,30)31/h10-11,13,15-16,29H,3-9H2,1-2H3,(H,23,24,25)/t15-,20-/m1/s1
Definition date:2020-10-27
Last modified:2021-06-18
Release date:2021-06-23
Identifier:6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
V31
V31
Name:5-bromanyl-2-[(phenylmethyl)sulfonylamino]benzoic acid
Formula:C14 H12 Br N O4 S
SMILES:OC(=O)c1cc(Br)ccc1N[S](=O)(=O)Cc2ccccc2
InChi:InChI=1S/C14H12BrNO4S/c15-11-6-7-13(12(8-11)14(17)18)16-21(19,20)9-10-4-2-1-3-5-10/h1-8,16H,9H2,(H,17,18)
Definition date:2020-06-10
Last modified:2021-06-18
Release date:2021-06-23
Identifier:5-bromanyl-2-[(phenylmethyl)sulfonylamino]benzoic acid
V41
V41
Name:(2R,3Z)-3-amino-3-imino-2-[(E)-phenyldiazenyl]propanamide
Formula:C9 H11 N5 O
SMILES:N(=N/C(C(N)=O)/C(N)=N)c1ccccc1
InChi:InChI=1S/C9H11N5O/c10-8(11)7(9(12)15)14-13-6-4-2-1-3-5-6/h1-5,7H,(H3,10,11)(H2,12,15)/b14-13+/t7-/m1/s1
Definition date:2020-06-22
Last modified:2021-06-18
Release date:2021-06-23
Identifier:(2R,3Z)-3-amino-3-imino-2-[(E)-phenyldiazenyl]propanamide
XEA
XEA
Name:(3R)-1,2-oxazolidine-3-carbonitrile
Formula:C4 H6 N2 O
SMILES:N#CC1NOCC1
InChi:InChI=1S/C4H6N2O/c5-3-4-1-2-7-6-4/h4,6H,1-2H2
Definition date:2020-12-14
Last modified:2021-06-18
Release date:2021-06-23
Identifier:(3R)-1,2-oxazolidine-3-carbonitrile
XEJ
XEJ
Name:(3R)-3-aminobutanamide
Formula:C4 H10 N2 O
SMILES:CC(N)CC(N)=O
InChi:InChI=1S/C4H10N2O/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H2,6,7)/t3-/m1/s1
Definition date:2020-12-14
Last modified:2021-06-18
Release date:2021-06-23
Identifier:(3R)-3-aminobutanamide
YXD
YXD
Name:N-{5-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyridin-3-yl}-6-(1-methyl-1H-pyrazol-4-yl)pyridine-2-carboxamide
Formula:C23 H25 F3 N6 O2
SMILES:Cn1cc(cn1)c1nc(ccc1)C(=O)Nc1cc(cnc1C(F)(F)F)N1CCC(C1)C(C)(C)O
InChi:InChI=1S/C23H25F3N6O2/c1-22(2,34)15-7-8-32(13-15)16-9-19(20(27-11-16)23(24,25)26)30-21(33)18-6-4-5-17(29-18)14-10-28-31(3)12-14/h4-6,9-12,15,34H,7-8,13H2,1-3H3,(H,30,33)/t15-/m0/s1
Definition date:2021-04-05
Last modified:2021-06-11
Release date:2021-06-16
Identifier:N-{5-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyridin-3-yl}-6-(1-methyl-1H-pyrazol-4-yl)pyridine-2-carboxamide
XKG
XKG
Name:(2E)-9,10-dimethoxy-3-methyl-2-[(2,4,6-trimethylphenyl)imino]-2,3,6,7-tetrahydro-4H-pyrimido[6,1-a]isoquinolin-4-one
Formula:C24 H27 N3 O3
SMILES:Cc1cc(c(c(c1)C)N=C4/C=C3c2c(cc(c(c2)OC)OC)CCN3C(=O)N4C)C
InChi:InChI=1S/C24H27N3O3/c1-14-9-15(2)23(16(3)10-14)25-22-13-19-18-12-21(30-6)20(29-5)11-17(18)7-8-27(19)24(28)26(22)4/h9-13H,7-8H2,1-6H3/b25-22+
Synonyms:Trequinsin
Definition date:2020-12-17
Last modified:2021-06-11
Release date:2021-06-16
Identifier:(2E)-9,10-dimethoxy-3-methyl-2-[(2,4,6-trimethylphenyl)imino]-2,3,6,7-tetrahydro-4H-pyrimido[6,1-a]isoquinolin-4-one
YP1
YP1
Name:2-chloro-6-[(2R)-2-hydroxy-3-{[2-methyl-1-(naphthalen-2-yl)propan-2-yl]amino}propoxy]benzonitrile
Formula:C24 H25 Cl N2 O2
SMILES:N#Cc1c(cccc1Cl)OCC(O)CNC(C)(C)Cc1cc2ccccc2cc1
InChi:InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1
Definition date:2021-03-18
Last modified:2021-06-11
Release date:2021-06-16
Identifier:2-chloro-6-[(2R)-2-hydroxy-3-{[2-methyl-1-(naphthalen-2-yl)propan-2-yl]amino}propoxy]benzonitrile
ZB4
ZB4
Name:N-{(1S,2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl}benzenesulfonamide
Formula:C23 H31 N3 O3 S
SMILES:O=S(=O)(NC1CCCCC1N1CCN(CC1)c1ccccc1OC)c1ccccc1
InChi:InChI=1S/C23H31N3O3S/c1-29-23-14-8-7-13-22(23)26-17-15-25(16-18-26)21-12-6-5-11-20(21)24-30(27,28)19-9-3-2-4-10-19/h2-4,7-10,13-14,20-21,24H,5-6,11-12,15-18H2,1H3/t20-,21-/m0/s1
Definition date:2021-04-13
Last modified:2021-06-11
Release date:2021-06-16
Identifier:N-{(1S,2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl}benzenesulfonamide
YSY
YSY
Name:4-[(4R,5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile
Formula:C13 H10 F N3
SMILES:N#Cc1ccc(C2CCc3cncn32)c(F)c1
InChi:InChI=1S/C13H10FN3/c14-12-5-9(6-15)1-3-11(12)13-4-2-10-7-16-8-17(10)13/h1,3,5,7-8,13H,2,4H2/t13-/m1/s1
Synonyms:Osilodrostat
Definition date:2021-03-31
Last modified:2021-06-11
Release date:2021-06-16
Identifier:4-[(4R,5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile
ZGS
ZGS
Name:[(2~{R})-2-oxidanyl-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate
Formula:C26 H49 N O7 P
SMILES:C[N+](C)(C)CCOP(O)(=O)OCC(O)COC(=O)CCCCCCC/C=CC/C=CC/C=CCC
InChi:InChI=1S/C26H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h6-7,9-10,12-13,25,28H,5,8,11,14-24H2,1-4H3/p+1/b7-6-,10-9-,13-12-/t25-/m1/s1
Synonyms:LysoPC(18:3(9Z,12Z,15Z))
Definition date:2021-04-21
Last modified:2021-06-11
Release date:2021-06-16
Identifier:(4S,7R,18Z,21Z,24Z)-4,7-dihydroxy-N,N,N-trimethyl-4,10-dioxo-3,5,9-trioxa-4lambda~5~-phosphaheptacosa-18,21,24-trien-1-aminium
J6C
J6C
Name:Miltiradiene
Formula:C20 H32
SMILES:CC(C)C1=CCC2=C(CC[CH]3C(C)(C)CCC[C]23C)C1
InChi:InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,14,18H,6,8-13H2,1-5H3/t18-,20+/m0/s1
Synonyms:(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-1,4,5,6,7,8a,9,10-octahydrophenanthrene
Definition date:2021-04-13
Last modified:2021-06-11
Release date:2021-06-16
Identifier:(4~{b}~{S},8~{a}~{S})-4~{b},8,8-trimethyl-2-propan-2-yl-1,4,5,6,7,8~{a},9,10-octahydrophenanthrene

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数据于2024-07-24公开中

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