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SL4
SL4
Name:5-[[(2~{S})-4-[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]-2-~{tert}-butyl-3-oxidanyl-5-oxidanylidene-2~{H}-pyrrol-1-yl]methyl]-2-fluoranyl-benzenecarbonitrile
Formula:C23 H20 F N3 O4 S
SMILES:CC(C)(C)[CH]1N(Cc2ccc(F)c(c2)C#N)C(=O)C(=C1O)C3=N[S](=O)(=O)c4ccccc34
InChi:InChI=1S/C23H20FN3O4S/c1-23(2,3)21-20(28)18(19-15-6-4-5-7-17(15)32(30,31)26-19)22(29)27(21)12-13-8-9-16(24)14(10-13)11-25/h4-10,21,28H,12H2,1-3H3/t21-/m1/s1
Definition date:2020-03-11
Last modified:2020-10-30
Release date:2020-11-04
Identifier:5-[[(2~{S})-4-[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]-2-~{tert}-butyl-3-oxidanyl-5-oxidanylidene-2~{H}-pyrrol-1-yl]methyl]-2-fluoranyl-benzenecarbonitrile
SWS
SWS
Name:7-(azetidin-1-yl)-~{N}-[4-(2-oxidanylpropan-2-yl)cyclohexyl]-1,6-naphthyridine-3-carboxamide
Formula:C21 H28 N4 O2
SMILES:CC(C)(O)[CH]1CC[CH](CC1)NC(=O)c2cnc3cc(ncc3c2)N4CCC4
InChi:InChI=1S/C21H28N4O2/c1-21(2,27)16-4-6-17(7-5-16)24-20(26)15-10-14-12-23-19(25-8-3-9-25)11-18(14)22-13-15/h10-13,16-17,27H,3-9H2,1-2H3,(H,24,26)/t16-,17-
Definition date:2020-03-13
Last modified:2020-10-30
Release date:2020-11-04
Identifier:7-(azetidin-1-yl)-~{N}-[4-(2-oxidanylpropan-2-yl)cyclohexyl]-1,6-naphthyridine-3-carboxamide
EYR
EYR
Name:(6~{E},10~{E},14~{E},18~{E},22~{E},26~{E},30~{R})-2,6,10,14,18,22,26,30-octamethyldotriaconta-2,6,10,14,18,22,26-heptaene
Formula:C40 H68
SMILES:CC[CH](C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
InChi:InChI=1S/C40H68/c1-11-34(4)20-13-22-36(6)24-15-26-38(8)28-17-30-40(10)32-18-31-39(9)29-16-27-37(7)25-14-23-35(5)21-12-19-33(2)3/h19,22-23,26-27,30-31,34H,11-18,20-21,24-25,28-29,32H2,1-10H3/b35-23+,36-22+,37-27+,38-26+,39-31+,40-30+/t34-/m1/s1
Definition date:2020-02-26
Last modified:2020-10-30
Release date:2020-11-04
Identifier:(6~{E},10~{E},14~{E},18~{E},22~{E},26~{E},30~{R})-2,6,10,14,18,22,26,30-octamethyldotriaconta-2,6,10,14,18,22,26-heptaene
EZC
EZC
Name:2-[[(2~{R})-2-butyl-6,7-bis(chloranyl)-2-cyclopentyl-1-oxidanylidene-3~{H}-inden-5-yl]oxy]ethanoic acid
Formula:C20 H24 Cl2 O4
SMILES:CCCC[C]1(Cc2cc(OCC(O)=O)c(Cl)c(Cl)c2C1=O)C3CCCC3
InChi:InChI=1S/C20H24Cl2O4/c1-2-3-8-20(13-6-4-5-7-13)10-12-9-14(26-11-15(23)24)17(21)18(22)16(12)19(20)25/h9,13H,2-8,10-11H2,1H3,(H,23,24)/t20-/m1/s1
Definition date:2020-02-27
Last modified:2020-10-30
Release date:2020-11-04
Identifier:2-[[(2~{R})-2-butyl-6,7-bis(chloranyl)-2-cyclopentyl-1-oxidanylidene-3~{H}-inden-5-yl]oxy]ethanoic acid
TJG
TJG
Name:7-cyclopropyl-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-1,8-naphthyridine-3-carboxamide
Formula:C21 H27 N3 O2
SMILES:c4c(C(NC1CCC(C(C)(O)C)CC1)=O)cc3ccc(C2CC2)nc3n4
InChi:InChI=1S/C21H27N3O2/c1-21(2,26)16-6-8-17(9-7-16)23-20(25)15-11-14-5-10-18(13-3-4-13)24-19(14)22-12-15/h5,10-13,16-17,26H,3-4,6-9H2,1-2H3,(H,23,25)/t16-,17-
Definition date:2020-03-23
Last modified:2020-10-30
Release date:2020-11-04
Identifier:7-cyclopropyl-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-1,8-naphthyridine-3-carboxamide
TUS
TUS
Name:(4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS)-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8-trimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]oxazol-2-one
Formula:C23 H29 N O5
SMILES:C23(C4C(CC1(C5(C(CC1C4CCC2=CC(C=C3)=O)OC(C)=N5)C(CO)=O)C)O)C
InChi:InChI=1S/C23H29NO5/c1-12-24-23(18(28)11-25)19(29-12)9-16-15-5-4-13-8-14(26)6-7-21(13,2)20(15)17(27)10-22(16,23)3/h6-8,15-17,19-20,25,27H,4-5,9-11H2,1-3H3/t15-,16-,17-,19+,20+,21-,22-,23+/m0/s1
Definition date:2020-03-31
Last modified:2020-10-30
Release date:2020-11-04
Identifier:(4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS)-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8-trimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]oxazol-2-one
Q3W
Q3W
Name:Carborane nido-butyl-sulfonamide
Formula:C6 H10 B9 N O2 S
SMILES:N[S](=O)(=O)CCCC[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/C6H10B9NO2S/c16-19(17,18)4-2-1-3-6-5-7-9-8(6)12(6)10(5,6)11(5,7)13(7,9)14(8,9,12)15(10,11,12)13/h1-4H2,(H2,16,17,18)
Definition date:2020-05-07
Last modified:2020-10-28
Release date:2020-10-28
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)
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
YD4
YD4
Name:4-({[(3R,4R)-4-{[3-methyl-5-(5-methylpyridin-3-yl)-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl]amino}piperidin-3-yl]oxy}methyl)-1lambda~6~-thiane-1,1-dione
Formula:C26 H33 N5 O4 S
SMILES:O=C1Nc3c(C=C1C)c(c2cc(cnc2)C)cnc3NC5C(OCC4CCS(=O)(=O)CC4)CNCC5
InChi:InChI=1S/C26H33N5O4S/c1-16-9-19(12-28-11-16)21-13-29-25(24-20(21)10-17(2)26(32)31-24)30-22-3-6-27-14-23(22)35-15-18-4-7-36(33,34)8-5-18/h9-13,18,22-23,27H,3-8,14-15H2,1-2H3,(H,29,30)(H,31,32)/t22-,23-/m1/s1
Definition date:2017-12-05
Last modified:2020-10-23
Release date:2020-10-28
Identifier:4-({[(3R,4R)-4-{[3-methyl-5-(5-methylpyridin-3-yl)-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl]amino}piperidin-3-yl]oxy}methyl)-1lambda~6~-thiane-1,1-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
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
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
O0Z
O0Z
Name:(2~{S})-2-(butylamino)-3-(1~{H}-indol-3-yl)-~{N}-[2-[(4~{R})-1-(phenylmethyl)azepan-4-yl]ethyl]propanamide
Formula:C30 H42 N4 O
SMILES:CCCCN[CH](Cc1c[nH]c2ccccc12)C(=O)NCC[CH]3CCCN(CC3)Cc4ccccc4
InChi:InChI=1S/C30H42N4O/c1-2-3-17-31-29(21-26-22-33-28-14-8-7-13-27(26)28)30(35)32-18-15-24-12-9-19-34(20-16-24)23-25-10-5-4-6-11-25/h4-8,10-11,13-14,22,24,29,31,33H,2-3,9,12,15-21,23H2,1H3,(H,32,35)/t24-,29+/m1/s1
Definition date:2020-01-16
Last modified:2020-10-23
Release date:2020-10-28
Identifier:(2~{S})-2-(butylamino)-3-(1~{H}-indol-3-yl)-~{N}-[2-[(4~{R})-1-(phenylmethyl)azepan-4-yl]ethyl]propanamide
N9Z
N9Z
Name:2-[4-[(1-methylcyclopropyl)amino]-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]ethanenitrile
Formula:C17 H18 N8
SMILES:Cn1cc(Nc2nc(NC3(C)CC3)c4nc(CC#N)ccc4n2)cn1
InChi:InChI=1S/C17H18N8/c1-17(6-7-17)24-15-14-13(4-3-11(20-14)5-8-18)22-16(23-15)21-12-9-19-25(2)10-12/h3-4,9-10H,5-7H2,1-2H3,(H2,21,22,23,24)
Definition date:2019-11-21
Last modified:2020-10-23
Release date:2020-10-28
Identifier:2-[4-[(1-methylcyclopropyl)amino]-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]ethanenitrile
NB5
NB5
Name:7-fluoranyl-~{N}-[1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-4-yl]-4-(1-methylcyclopropyl)oxy-6-(2-methylpyrimidin-5-yl)pyrido[3,2-d]pyrimidin-2-amine
Formula:C26 H28 F N9 O
SMILES:CN1CC2(CC(C2)n3cc(Nc4nc(OC5(C)CC5)c6nc(c(F)cc6n4)c7cnc(C)nc7)cn3)C1
InChi:InChI=1S/C26H28FN9O/c1-15-28-9-16(10-29-15)21-19(27)6-20-22(33-21)23(37-25(2)4-5-25)34-24(32-20)31-17-11-30-36(12-17)18-7-26(8-18)13-35(3)14-26/h6,9-12,18H,4-5,7-8,13-14H2,1-3H3,(H,31,32,34)
Definition date:2019-11-21
Last modified:2020-10-23
Release date:2020-10-28
Identifier:7-fluoranyl-~{N}-[1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-4-yl]-4-(1-methylcyclopropyl)oxy-6-(2-methylpyrimidin-5-yl)pyrido[3,2-d]pyrimidin-2-amine

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数据于2025-11-19公开中

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