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chemical-structure

Dataset card Data Studio Files
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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/3C10H15.C5H9N.La/c3*1-6-7(2)9(4)10(5)8(6)3;1-5(2,3)6-4;/h3*1-5H3;1-3H3;/q3*-1;;+3
AORSLMZNDYSWDB-UHFFFAOYSA-N
[La+3]123456789%10%11%12([C-]%13([C]1(C)=[C]2(C)[C]3(C)=[C]4%13C)C)([C-]1([C]5(C)=[C]6(C)[C]7(C)=[C]81C)C)([C-]1([C]9(C)=[C]%10(C)[C]%11(C)=[C]%121C)C)[C-]#[N+]C(C)(C)C |(5.87,5.87,;3.78,9.11,;5.87,10.47,;5.87,11.69,;8,9.11,;9.19,9.36,;6.66,8.33,;6.34,9.51,;5.11,8.33,;5.42,9.51,;2.59,9.38,;5.11,3.36,;3.78,2.58,;2.58,2....
C35H54LaN
null
null
1-[(tert-butylazaniumylidyne)methanuidyl]-2,2',2'',3,3',3'',4,4',4'',5,5',5'',6,6',6''-pentadecamethyl-1-lanthana-1,1',1''-spiroter[pentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane]-2,2',2'',4,4',4''-hexaene-1,1,1-tris(ylium)-6,6',6''-triuide
null
null
null
InChI=1S/C23H17ClF7N7O3S/c1-3-42(40,41)16-8-14(13-4-6-15(7-5-13)37-12-32-11-34-37)10-33-19(16)38-18(39)9-17(35-20(38)24)36(2)23(30,31)21(25,26)22(27,28)29/h4-12H,3H2,1-2H3
AORTVPJXSPLRAL-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)C1=CC=C(C=C1)N1C=NC=N1)N1C(=O)C=C(N=C1Cl)N(C)C(F)(F)C(F)(F)C(F)(F)F
C23H17ClF7N7O3S
null
null
2-chloro-3-[3-(ethanesulfonyl)-5-[4-(1H-1,2,4-triazol-1-yl)phenyl]pyridin-2-yl]-6-[(1,1,2,2,3,3,3-heptafluoropropyl)(methyl)amino]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C20H25N5O4/c1-26-11-15(12-6-5-7-12)25-18-17(23-20(25)29-4)14(10-21-24-18)13-8-9-16(27-2)22-19(13)28-3/h8-10,12,15H,5-7,11H2,1-4H3
AORUGMAZDHJGBM-UHFFFAOYSA-N
COCC(C1CCC1)N1C(OC)=NC2=C(C=NN=C12)C1=C(OC)N=C(OC)C=C1
C20H25N5O4
null
null
3-[7-(1-cyclobutyl-2-methoxyethyl)-6-methoxy-7H-imidazo[4,5-c]pyridazin-4-yl]-2,6-dimethoxypyridine
null
null
null
InChI=1S/C17H12Cl2F2N2O2/c18-11-3-1-10(2-4-11)14(8-22)13(7-16(24)25-17(20)21)12-5-6-23-9-15(12)19/h1-6,9,13-14,17H,7H2/t13-,14-/m0/s1
AORVDSLLWBYSML-KBPBESRZSA-N
FC(F)OC(=O)C[C@H]([C@@H](C#N)C1=CC=C(Cl)C=C1)C1=CC=NC=C1Cl
C17H12Cl2F2N2O2
null
null
difluoromethyl (3R,4R)-4-(4-chlorophenyl)-3-(3-chloropyridin-4-yl)-4-cyanobutanoate
null
null
null
InChI=1S/C20H26/c1-14-9-11-19(3)15(2)13-20(12-10-17(14)18(19)20)16-7-5-4-6-8-16/h4-8,10,14-15,18H,9,11-13H2,1-3H3/t14-,15-,18+,19+,20-/m0/s1
AORXJXHBTJPNBM-OFDAHSHWSA-N
[H][C@]12C3=CC[C@]1(C[C@H](C)[C@@]2(C)CC[C@@H]3C)C1=CC=CC=C1
C20H26
null
null
(4R,6S,7R,10S,11S)-6,7,10-trimethyl-4-phenyltricyclo[5.3.1.0⁴,¹¹]undec-1-ene
null
null
null
InChI=1S/C61H38N4O/c1-2-15-39(16-3-1)42-19-14-20-43(35-42)48-33-32-46(37-56(48)65-54-26-11-8-22-49(54)50-23-9-12-27-55(50)65)60-62-59(45-30-29-40-17-4-5-18-41(40)36-45)63-61(64-60)53-25-7-6-21-47(53)44-31-34-52-51-24-10-13-28-57(51)66-58(52)38-44/h1-38H
AOSAWTKOWZRMNV-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC=C(C=C12)C1=C(C=CC=C1)C1=NC(=NC(=N1)C1=CC2=C(C=CC=C2)C=C1)C1=CC(N2C3=CC=CC=C3C3=CC=CC=C23)=C(C=C1)C1=CC(=CC=C1)C1=CC=CC=C1
C61H38N4O
null
null
9-(2-{[1,1'-biphenyl]-3-yl}-5-[4-(naphthalen-2-yl)-6-(2-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}phenyl)-1,3,5-triazin-2-yl]phenyl)-9H-carbazole
null
null
null
InChI=1S/C29H33N3O6/c1-30(24(34)14-18-3-2-4-20(13-18)32(36)37)21-9-10-29(35)23-15-19-7-8-22(33)26-25(19)28(29,27(21)38-26)11-12-31(23)16-17-5-6-17/h2-4,7-8,13,17,21,23,27,33,35H,5-6,9-12,14-16H2,1H3/t21-,23+,27-,28-,29+/m0/s1
AOSDNCKXIUXVRQ-RCOXUUTHSA-N
CN([C@H]1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3CC6CC6)O)C(=O)CC7=CC(=CC=C7)[N+](=O)[O-]
C29H33N3O6
CN(C1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC6CC6)O)C(=O)CC7=CC(=CC=C7)[N+](=O)[O-]
N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-2-(3-nitrophenyl)acetamide
N-[(1S,5R,13R,14S,17S)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-14-yl]-N-methyl-2-(3-nitrophenyl)acetamide
null
{"de":3,"jp":3,"ep":8,"us":6}
null
InChI=1S/C23H27N3O5/c1-5-15-30-26-21(18-11-7-6-8-12-18)17(2)24-31-16-19-13-9-10-14-20(19)22(25-29-4)23(27)28-3/h6-14H,5,15-16H2,1-4H3/b24-17?,25-22?,26-21-
AOSFQPSXZHTFDL-BVIAUZQUSA-N
CCCO\N=C(\C(C)=NOCC1=C(C=CC=C1)C(=NOC)C(=O)OC)C1=CC=CC=C1
C23H27N3O5
null
null
methyl 2-(methoxyimino)-2-{2-[(5E)-4-methyl-5-phenyl-2,7-dioxa-3,6-diazadeca-3,5-dien-1-yl]phenyl}acetate
null
null
null
InChI=1S/C22H40O5Si/c1-9-10-11-12-13-14-15-22(23)17(16-24-28(7,8)20(2,3)4)25-19-18(22)26-21(5,6)27-19/h17-19,23H,9-13,16H2,1-8H3/t17-,18+,19-,22-/m1/s1
AOSGNCLDDIRUAN-VQQMMKBISA-N
CCCCCCC#C[C@]1([C@H](O[C@H]2[C@@H]1OC(O2)(C)C)CO[Si](C)(C)C(C)(C)C)O
C22H40O5Si
CCCCCCC#CC1(C(OC2C1OC(O2)(C)C)CO[Si](C)(C)C(C)(C)C)O
(3aR,5R,6R,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-oct-1-ynyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
(3aR,5R,6R,6aR)-5-{[(tert-butyldimethylsilyl)oxy]methyl}-2,2-dimethyl-6-(oct-1-yn-1-yl)-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-ol
{"alternativeParents":["CHEMONTID:0001373","CHEMONTID:0001540","CHEMONTID:0004479","CHEMONTID:0001670","CHEMONTID:0001967","CHEMONTID:0001316","CHEMONTID:0003200","CHEMONTID:0004140","CHEMONTID:0003998","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004472","intermediateNodes":["CHEMONTID:0001656"],"kingdom":"CHEMONTI...
null
null
InChI=1S/C39H73N9O10/c1-10-22(7)30(42)36(54)43-26(15-16-29(41)50)33(51)45-27(18-20(3)4)35(53)48-32(24(9)49)38(56)44-25(14-12-13-17-40)34(52)47-31(23(8)11-2)37(55)46-28(39(57)58)19-21(5)6/h20-28,30-32,49H,10-19,40,42H2,1-9H3,(H2,41,50)(H,43,54)(H,44,56)(H,45,51)(H,46,55)(H,47,52)(H,48,53)(H,57,58)/t22-,23-,24+,25-,26-,2...
AOSHGCCODIBPDR-VHTYAEPZSA-N
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(O)=O
C39H73N9O10
null
null
(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-4-carbamoylbutanamido]-4-methylpentanamido]-3-hydroxybutanamido]hexanamido]-3-methylpentanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C20H20FNO3S/c1-20(2)12-18(22-25-20)26-13-17(14-6-4-3-5-7-14)24-19(23)15-8-10-16(21)11-9-15/h3-11,17H,12-13H2,1-2H3
AOSHYBRSMLVDRD-UHFFFAOYSA-N
CC1(C)CC(SCC(OC(=O)C2=CC=C(F)C=C2)C2=CC=CC=C2)=NO1
C20H20FNO3S
null
null
2-[(5,5-dimethyl-4,5-dihydro-1,2-oxazol-3-yl)sulfanyl]-1-phenylethyl 4-fluorobenzoate
null
null
null
InChI=1S/C11H12O4/c1-7(5-10(12)14-3)4-9-8(2)6-11(13)15-9/h4-6H,1-3H3
AOSJSKOEPCIXPO-UHFFFAOYSA-N
COC(=O)C=C(C)C=C1OC(=O)C=C1C
C11H12O4
null
null
methyl 3-methyl-4-(3-methyl-5-oxo-2,5-dihydrofuran-2-ylidene)but-2-enoate
null
null
null
InChI=1S/C16H19N7O3S2/c1-5-13-17-14(19-28-13)26-18-15(25-4)27-9-11-10(2)7-6-8-12(11)23-16(24)22(3)20-21-23/h6-8H,5,9H2,1-4H3
AOSLGOZNKDAQIO-UHFFFAOYSA-N
CCC1=NC(ON=C(OC)SCC2=C(C=CC=C2C)N2N=NN(C)C2=O)=NS1
C16H19N7O3S2
null
null
1-(2-{[({[(5-ethyl-1,2,4-thiadiazol-3-yl)oxy]imino}(methoxy)methyl)sulfanyl]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H22ClF4N5O/c1-14(34)29-17-8-10-32(11-9-17)13-21-22(15-2-4-16(24)5-3-15)31-33(30-21)18-6-7-20(25)19(12-18)23(26,27)28/h2-7,12,17H,8-11,13H2,1H3,(H,29,34)
AOSOLSXUIAACLZ-UHFFFAOYSA-N
CC(=O)NC1CCN(CC2=NN(N=C2C2=CC=C(Cl)C=C2)C2=CC(=C(F)C=C2)C(F)(F)F)CC1
C23H22ClF4N5O
null
null
N-(1-{[5-(4-chlorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2H-1,2,3-triazol-4-yl]methyl}piperidin-4-yl)acetamide
null
null
null
InChI=1S/2C33H41N3O3.2ClH.H2O/c2*1-23(2)20-36-30-10-7-11-32(29(30)19-31(36)33(38)34(3)4)39-22-28(37)21-35-16-14-25(15-17-35)27-13-12-24-8-5-6-9-26(24)18-27;;;/h2*5-13,18-19,23,25,28,37H,14-17,20-22H2,1-4H3;2*1H;1H2/t2*28-;;;/m00.../s1
AOSOPZYONFKHGG-LONQETTQSA-N
CC(C)CN1C(=CC2=C(OC[C@@H](O)CN3CCC(CC3)C3=CC4=C(C=CC=C4)C=C3)C=CC=C12)C(=O)N(C)C.CC(C)CN1C(=CC2=C(OC[C@@H](O)CN3CCC(CC3)C3=CC4=C(C=CC=C4)C=C3)C=CC=C12)C(=O)N(C)C.O.Cl.Cl
C66H86Cl2N6O7
null
null
bis(4-[(2S)-2-hydroxy-3-[4-(naphthalen-2-yl)piperidin-1-yl]propoxy]-N,N-dimethyl-1-(2-methylpropyl)-1H-indole-2-carboxamide) hydrate dihydrochloride
null
null
null
InChI=1S/C52H34N8/c1-5-23-54-43(9-1)49-31-41(32-50(59-49)44-10-2-6-24-55-44)35-13-17-38(18-14-35)47-29-40(37-21-27-53-28-22-37)30-48(58-47)39-19-15-36(16-20-39)42-33-51(45-11-3-7-25-56-45)60-52(34-42)46-12-4-8-26-57-46/h1-34H
AOSPBCFGAKMBQD-UHFFFAOYSA-N
C1=CC=C(N=C1)C1=CC(=CC(=N1)C1=CC=CC=N1)C1=CC=C(C=C1)C1=CC(=CC(=N1)C1=CC=C(C=C1)C1=CC(=NC(=C1)C1=CC=CC=N1)C1=CC=CC=N1)C1=CC=NC=C1
C52H34N8
C1=CC=C(N=C1)C1=CC(=CC(=N1)C1=CC=CC=N1)C1=CC=C(C=C1)C1=CC(=CC(=N1)C1=CC=C(C=C1)C1=CC(=NC(=C1)C1=CC=CC=N1)C1=CC=CC=N1)C1=CC=NC=C1
null
6-(pyridin-2-yl)-4-[4-(6-{4-[6-(pyridin-2-yl)-[2,2'-bipyridin]-4-yl]phenyl}-[4,4'-bipyridin]-2-yl)phenyl]-2,2'-bipyridine
null
null
null
InChI=1S/C25H20ClN3O2S/c26-24-10-11-29-17-23(24)21(22(16-28)19-8-6-18(15-27)7-9-19)14-25(30)31-12-13-32-20-4-2-1-3-5-20/h1-11,17,21-22H,12-14H2/t21-,22+/m0/s1
AOSQCOMOOGAPDM-FCHUYYIVSA-N
ClC1=CC=NC=C1[C@@H](CC(=O)OCCSC1=CC=CC=C1)[C@H](C#N)C1=CC=C(C=C1)C#N
C25H20ClN3O2S
null
null
2-(phenylsulfanyl)ethyl (3S,4S)-3-(4-chloropyridin-3-yl)-4-cyano-4-(4-cyanophenyl)butanoate
null
null
null
InChI=1S/C20H25F8NO3S2/c1-5-15(13-6-8-14(9-7-13)32-20(26,27)28)18(12(2)3,16(33)29-4)34(30,31)11-10-17(21,22)19(23,24)25/h6-9,12,15H,5,10-11H2,1-4H3,(H,29,33)
AOSUBMVXABUSCH-UHFFFAOYSA-N
CCC(C1=CC=C(OC(F)(F)F)C=C1)C(C(C)C)(C(=S)NC)[S](=O)(=O)CCC(F)(F)C(F)(F)F
C20H25F8NO3S2
CCC(C1=CC=C(OC(F)(F)F)C=C1)C(C(C)C)(C(=S)NC)S(=O)(=O)CCC(F)(F)C(F)(F)F
null
N-methyl-2-(3,3,4,4,4-pentafluorobutanesulfonyl)-2-(propan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pentanethioamide
null
null
null
InChI=1S/C63H39NOS/c1-2-17-44(18-3-1)64(45-34-29-42(30-35-45)47-24-14-28-59-60(47)51-23-10-13-27-58(51)66-59)57-26-12-9-19-46(57)43-33-36-54-52(39-43)50-22-8-11-25-53(50)63(54)55-37-31-40-15-4-6-20-48(40)61(55)65-62-49-21-7-5-16-41(49)32-38-56(62)63/h1-39H
AOSVIZIZPLHOKM-UHFFFAOYSA-N
O1C2=C3C=CC=CC3=CC=C2C2(C3=CC=CC=C3C3=CC(=CC=C23)C2=C(C=CC=C2)N(C2=CC=CC=C2)C2=CC=C(C=C2)C2=C3C(SC4=CC=CC=C34)=CC=C2)C2=CC=C3C=CC=CC3=C12
C63H39NOS
null
null
2-{2'-oxaspiro[fluorene-9,13'-pentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosane]-1'(22'),3',5',7',9',11',14',16',18',20'-decaen-3-yl}-N-phenyl-N-(4-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl}phenyl)aniline
null
null
null
InChI=1S/C27H24N2O4S/c1-3-33-23-12-10-22(11-13-23)29-25(30)16-20(27(29)32)15-18-6-4-7-19(14-18)26(31)28-21-8-5-9-24(17-21)34-2/h4-15,17H,3,16H2,1-2H3,(H,28,31)
AOSWFSDQKDLQQL-UHFFFAOYSA-N
CCOC1=CC=C(C=C1)N1C(=O)CC(=CC2=CC(=CC=C2)C(=O)NC2=CC(SC)=CC=C2)C1=O
C27H24N2O4S
null
null
3-{[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-ylidene]methyl}-N-[3-(methylsulfanyl)phenyl]benzamide
null
null
null
InChI=1S/C5H8N2S2/c8-4-5(9)7-3-1-2-6-4/h1-3H2,(H,6,8)(H,7,9)
AOTAZGAHTJBNJB-UHFFFAOYSA-N
S=C1NCCCNC1=S
C5H8N2S2
C1CNC(=S)C(=S)NC1
1,4-diazepane-2,3-dithione
1,4-diazepane-2,3-dithione
null
null
null
InChI=1S/C22H29N3O2/c1-6-9-18-10-11-19(13-17(18)7-2)27-22-16(4)12-20(21(14-26)24-22)23-15-25(5)8-3/h10-15H,6-9H2,1-5H3
AOTDSCPHJZUMEU-UHFFFAOYSA-N
CCCC1=C(CC)C=C(OC2=C(C)C=C(N=CN(C)CC)C(C=O)=N2)C=C1
C22H29N3O2
null
null
N-ethyl-N'-[6-(3-ethyl-4-propylphenoxy)-2-formyl-5-methylpyridin-3-yl]-N-methylmethanimidamide
null
null
null
InChI=1S/C24H28O10S/c1-14-4-7-16(8-5-14)35(26,27)31-12-17(25)20-21-22(34-24(2,3)33-21)23(32-20)28-11-15-6-9-18-19(10-15)30-13-29-18/h4-10,17,20-23,25H,11-13H2,1-3H3/t17-,20-,21+,22+,23+/m1/s1
AOTHWZSUTUIEMO-KJWUJUMESA-N
[H][C@@]1(O[C@H](OCC2=CC=C3OCOC3=C2)[C@@]2([H])OC(C)(C)O[C@@]12[H])[C@H](O)CO[S](=O)(=O)C1=CC=C(C)C=C1
C24H28O10S
[H]C1(OC(OCC2=CC=C3OCOC3=C2)C2([H])OC(C)(C)OC12[H])C(O)COS(=O)(=O)C1=CC=C(C)C=C1
null
(1R)-1-[(3aS,4R,6S,6aS)-6-[(2H-1,3-benzodioxol-5-yl)methoxy]-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-2-[(4-methylbenzenesulfonyl)oxy]ethan-1-ol
null
null
null
InChI=1S/C16H22N2O2/c1-5-13(10-14(19)18-4)6-7-16(20,12(2)3)15(11-17)8-9-15/h10,12,20H,5,8-9H2,1-4H3,(H,18,19)/b13-10-
AOTMUEWZQRWILK-RAXLEYEMSA-N
CC\C(=C\C(=O)NC)C#CC(O)(C(C)C)C1(CC1)C#N
C16H22N2O2
null
null
(2Z)-6-(1-cyanocyclopropyl)-3-ethyl-6-hydroxy-N,7-dimethyloct-2-en-4-ynamide
null
null
null
InChI=1S/C25H30N4O3/c30-21-5-3-4-20(13-21)27-25(31)29-10-11-32-22(17-29)16-28-9-8-18(15-28)12-19-14-26-24-7-2-1-6-23(19)24/h1-7,13-14,18,22,26,30H,8-12,15-17H2,(H,27,31)
AOTNCZAZVXJLQX-UHFFFAOYSA-N
OC1=CC=CC(NC(=O)N2CCOC(CN3CCC(CC4=CNC5=CC=CC=C45)C3)C2)=C1
C25H30N4O3
null
null
N-(3-hydroxyphenyl)-2-({3-[(1H-indol-3-yl)methyl]pyrrolidin-1-yl}methyl)morpholine-4-carboxamide
null
null
null
InChI=1S/C33H32FN7O4/c1-19-13-16-41-33(45-19)26(28(39-41)21-11-12-25(35-17-21)40-15-14-22(18-40)44-2)31(42)38-30-32(43)37-29-23(9-6-10-24(29)34)27(36-30)20-7-4-3-5-8-20/h3-12,17,19,22,30H,13-16,18H2,1-2H3,(H,37,43)(H,38,42)/t19-,22+,30-/m1/s1
AOTOEFCIVSKIEM-JPLUHHLPSA-N
C[C@@H]1CCN2C(=C(C(=N2)C3=CN=C(C=C3)N4CC[C@@H](C4)OC)C(=O)N[C@@H]5C(=O)NC6=C(C=CC=C6F)C(=N5)C7=CC=CC=C7)O1
C33H32FN7O4
CC1CCN2C(=C(C(=N2)C3=CN=C(C=C3)N4CCC(C4)OC)C(=O)NC5C(=O)NC6=C(C=CC=C6F)C(=N5)C7=CC=CC=C7)O1
(5R)-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[6-[(3S)-3-methoxypyrrolidin-1-yl]-3-pyridinyl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
(5R)-N-[(3S)-9-fluoro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-2-{6-[(3S)-3-methoxypyrrolidin-1-yl]pyridin-3-yl}-5-methyl-5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-3-carboxamide
null
null
null
InChI=1S/C11H15O3PS2/c1-3-12-15(17,13-4-2)14-11(16)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
AOTUENGIWHJTBG-UHFFFAOYSA-N
CCO[P](=S)(OCC)OC(=S)C1=CC=CC=C1
C11H15O3PS2
null
null
diethoxy(sulfanylidene)-λ⁵-phosphanyl benzenecarbothioate
null
null
null
InChI=1S/C20H20F4N4O2/c1-3-25-10-20(18(29)27-15-5-4-14(22)16(23)17(15)24)12(9-28(2)19(20)30)11-8-26-7-6-13(11)21/h4-8,12,25H,3,9-10H2,1-2H3,(H,27,29)
AOTUSUZTGRYYMH-UHFFFAOYSA-N
CCNCC1(C(CN(C)C1=O)C1=CN=CC=C1F)C(=O)NC1=C(F)C(F)=C(F)C=C1
C20H20F4N4O2
null
null
3-[(ethylamino)methyl]-4-(4-fluoropyridin-3-yl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
null
null
null
InChI=1S/C54H34O/c1-3-16-35(17-4-1)38-30-39(36-18-5-2-6-19-36)32-40(31-38)52-45-24-9-11-26-47(45)53(48-27-12-10-25-46(48)52)41-33-49(43-28-15-21-37-20-7-8-22-42(37)43)54-50(34-41)44-23-13-14-29-51(44)55-54/h1-34H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,15D,16D,17D,18D,19D,20D,21D,22D,24D,25D,26D,27D,28D
AOTWBEVEDPRQAU-QMLCDZCMSA-N
[2H]C1=C([2H])C([2H])=C(C([2H])=C1[2H])C1=CC(=CC(=C1)C1=C([2H])C([2H])=C([2H])C([2H])=C1[2H])C1=C2C([2H])=C([2H])C([2H])=C([2H])C2=C(C2=CC(=C3OC4=CC=CC=C4C3=C2)C2=C([2H])C([2H])=C([2H])C3=C2C([2H])=C([2H])C([2H])=C3[2H])C2=C1C([2H])=C([2H])C([2H])=C2[2H]
C54H34O
[2H]C1=C([2H])C([2H])=C(C([2H])=C1[2H])C1=CC(=CC(=C1)C1=C([2H])C([2H])=C([2H])C([2H])=C1[2H])C1=C2C([2H])=C([2H])C([2H])=C([2H])C2=C(C2=CC(=C3OC4=CC=CC=C4C3=C2)C2=C([2H])C([2H])=C([2H])C3=C2C([2H])=C([2H])C([2H])=C3[2H])C2=C1C([2H])=C([2H])C([2H])=C2[2H]
null
6-[(2,3,4,5,6,7,8-²H₇)naphthalen-1-yl]-4-(10-{5-[(2,3,4,5,6-²H₅)phenyl](2',3',4',5',6'-²H₅)-[1,1'-biphenyl]-3-yl}(1,2,3,4,5,6,7,8-²H₈)anthracen-9-yl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
null
null
null
InChI=1S/C20H16ClIN2O2/c21-11-20(25)26-9-8-18(17-7-2-1-4-15(17)12-23)19(13-24)14-5-3-6-16(22)10-14/h1-7,10,18-19H,8-9,11H2/t18-,19-/m0/s1
AOTWEUHPPMCFLV-PVIFGLDDSA-N
ClCC(=O)OCC[C@H]([C@@H](C#N)C1=CC(I)=CC=C1)C1=C(C=CC=C1)C#N
C20H16ClIN2O2
null
null
(3R,4R)-4-cyano-3-(2-cyanophenyl)-4-(3-iodophenyl)butyl 2-chloroacetate
null
null
null
InChI=1S/C14H15NO3S/c16-13-11-8-4-5-9-12(11)18-14(17)15(13)19-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2
AOTZDVCIMMYKCP-UHFFFAOYSA-N
O=C1OC2=CC=CC=C2C(=O)N1SC1CCCCC1
C14H15NO3S
O=C1OC2=CC=CC=C2C(=O)N1SC1CCCCC1
null
3-(cyclohexylsulfanyl)-3,4-dihydro-2H-1,3-benzoxazine-2,4-dione
null
null
null
InChI=1S/C11H9ClO3/c1-6-10(13)9(11(14)15-6)7-4-2-3-5-8(7)12/h2-6,13H,1H3
AOUDHSFLZIOHCJ-UHFFFAOYSA-N
CC1OC(=O)C(=C1O)C1=C(Cl)C=CC=C1
C11H9ClO3
null
null
3-(2-chlorophenyl)-4-hydroxy-5-methyl-2,5-dihydrofuran-2-one
null
null
null
InChI=1S/C25H27ClN2O2/c1-2-3-6-14-28-16-21(24(29)20-15-18(26)12-13-23(20)28)25(30)27-22-11-7-9-17-8-4-5-10-19(17)22/h4-5,8,10,12-13,15-16,22H,2-3,6-7,9,11,14H2,1H3,(H,27,30)
AOUFQVBTKHDZLB-UHFFFAOYSA-N
CCCCCN1C=C(C(=O)C2=C1C=CC(=C2)Cl)C(=O)NC3CCCC4=CC=CC=C34
C25H27ClN2O2
CCCCCN1C=C(C(=O)C2=C1C=CC(=C2)Cl)C(=O)NC3CCCC4=CC=CC=C34
6-chloro-4-oxo-1-pentyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)quinoline-3-carboxamide
6-chloro-4-oxo-1-pentyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-dihydroquinoline-3-carboxamide
{"alternativeParents":["CHEMONTID:0001716","CHEMONTID:0004008","CHEMONTID:0000048","CHEMONTID:0001715","CHEMONTID:0001322","CHEMONTID:0001030","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:000415...
null
null
InChI=1S/C26H35ClF3N5OSi2/c1-16-13-14-31-35(16)21-19(37(3,4)5)12-9-17(22(21)38(6,7)8)15-34(18-10-11-18)25(36)20-23(26(28,29)30)32-33(2)24(20)27/h9,12-14,18H,10-11,15H2,1-8H3
AOUGMHKBWFYWJK-UHFFFAOYSA-N
CN1N=C(C(C(=O)N(CC2=CC=C(C(N3N=CC=C3C)=C2[Si](C)(C)C)[Si](C)(C)C)C2CC2)=C1Cl)C(F)(F)F
C26H35ClF3N5OSi2
null
null
5-chloro-N-cyclopropyl-1-methyl-N-{[3-(5-methyl-1H-pyrazol-1-yl)-2,4-bis(trimethylsilyl)phenyl]methyl}-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C30H28N4O4S/c35-28(25-7-4-17-31-19-25)20-32-18-16-22-8-12-26(13-9-22)34-39(36,37)27-14-10-23(11-15-27)29-21-33-30(38-29)24-5-2-1-3-6-24/h1-15,17,19,21,28,32,34-35H,16,18,20H2/t28-/m0/s1
AOUHAYHMZPANLU-NDEPHWFRSA-N
O[C@@H](CNCCC1=CC=C(N[S](=O)(=O)C2=CC=C(C=C2)C2=CN=C(O2)C2=CC=CC=C2)C=C1)C1=CN=CC=C1
C30H28N4O4S
O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2cnc(-c3ccccc3)o2)cc1
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-(2-phenyl-1,3-oxazol-5-yl)benzenesulfonamide
N-[4-(2-{[(2R)-2-hydroxy-2-(pyridin-3-yl)ethyl]amino}ethyl)phenyl]-4-(2-phenyl-1,3-oxazol-5-yl)benzene-1-sulfonamide
{"alternativeParents":["CHEMONTID:0000038","CHEMONTID:0000031","CHEMONTID:0000186","CHEMONTID:0004233","CHEMONTID:0002639","CHEMONTID:0003899","CHEMONTID:0000089","CHEMONTID:0001585","CHEMONTID:0003137","CHEMONTID:0004144","CHEMONTID:0001897","CHEMONTID:0001661","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:000414...
null
null
InChI=1S/C18H15NO/c1-13-6-8-15(9-7-13)18(20)12-16-11-10-14-4-2-3-5-17(14)19-16/h2-12,19H,1H3
AOUHLCSCDWQJQO-UHFFFAOYSA-N
CC1=CC=C(C=C1)C(=O)C=C1NC2=CC=CC=C2C=C1
C18H15NO
CC1=CC=C(C=C1)C(=O)C=C1NC2=CC=CC=C2C=C1
null
2-(1,2-dihydroquinolin-2-ylidene)-1-(4-methylphenyl)ethan-1-one
null
null
null
InChI=1S/2C8H12NS2.Cu/c2*1-5-4-6(2)9(7(5)3)8(10)11;/h2*6H,4H2,1-3H3;/q2*-1;+2
AOUIFPUUYIOINZ-UHFFFAOYSA-N
CC1CC(C)=C(C)N1C1=[S][Cu++]2([S-]1)[S-]C(=[S]2)N1C(C)CC(C)=C1C
C16H24CuN2S4
null
null
null
null
null
null
InChI=1S/C23H28N8O5/c1-29(2)12-21(33)30(3)14-10-25-19(26-11-14)9-18(32)23-27-20(13-35-4)28-31(23)17-7-6-15(36-5)8-16(17)22(24)34/h6-8,10-11H,9,12-13H2,1-5H3,(H2,24,34)
AOUJTQPUBVVJLF-UHFFFAOYSA-N
COCC1=NN(C(=N1)C(=O)CC1=NC=C(C=N1)N(C)C(=O)CN(C)C)C1=C(C=C(OC)C=C1)C(N)=O
C23H28N8O5
null
null
2-[5-(2-{5-[2-(dimethylamino)-N-methylacetamido]pyrimidin-2-yl}acetyl)-3-(methoxymethyl)-1H-1,2,4-triazol-1-yl]-5-methoxybenzamide
null
null
null
InChI=1S/C38H52F2N8O6/c1-37(2,3)53-35(51)42-16-9-14-30(45-36(52)54-38(4,5)6)34(50)48-18-10-13-27(48)22-43-33(49)28-20-29(40)31(25-21-44-47(7)23-25)46-32(28)41-17-15-24-11-8-12-26(39)19-24/h8,11-12,19-21,23,27,30H,9-10,13-18,22H2,1-7H3,(H,41,46)(H,42,51)(H,43,49)(H,45,52)/t27-,30+/m1/s1
AOUOJLSSNADZDI-OFSOJUDTSA-N
CC(C)(C)OC(=O)NCCC[C@@H](C(=O)N1CCC[C@@H]1CNC(=O)C2=CC(=C(N=C2NCCC3=CC(=CC=C3)F)C4=CN(N=C4)C)F)NC(=O)OC(C)(C)C
C38H52F2N8O6
CC(C)(C)OC(=O)NCCCC(C(=O)N1CCCC1CNC(=O)C2=CC(=C(N=C2NCCC3=CC(=CC=C3)F)C4=CN(N=C4)C)F)NC(=O)OC(C)(C)C
tert-butyl N-[(2S)-1-[(2R)-2-[[[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]methyl]pyrrolidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
tert-butyl N-[(4S)-4-{[(tert-butoxy)carbonyl]amino}-5-[(2R)-2-{[(5-fluoro-2-{[2-(3-fluorophenyl)ethyl]amino}-6-(1-methyl-1H-pyrazol-4-yl)pyridin-3-yl)formamido]methyl}pyrrolidin-1-yl]-5-oxopentyl]carbamate
{"alternativeParents":["CHEMONTID:0002006","CHEMONTID:0002253","CHEMONTID:0003023","CHEMONTID:0000283","CHEMONTID:0001100","CHEMONTID:0002458","CHEMONTID:0003886","CHEMONTID:0001031","CHEMONTID:0000087","CHEMONTID:0001664","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0002452","CHEMONTID:000166...
{"us":2}
null
InChI=1S/C17H14Cl3N3O3/c1-24-22-15(17-23-26-5-4-25-17)7-11-6-10(2-3-13(11)19)14-8-12(18)9-16(20)21-14/h2-3,6,8-9H,4-5,7H2,1H3/b22-15-
AOUVEWHXBQUCLV-JCMHNJIXSA-N
CO\N=C(\CC1=C(Cl)C=CC(=C1)C1=CC(Cl)=CC(Cl)=N1)C1=NOCCO1
C17H14Cl3N3O3
null
null
(Z)-{2-[2-chloro-5-(4,6-dichloropyridin-2-yl)phenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)ethylidene}(methoxy)amine
null
null
null
InChI=1S/C21H25N3O3/c1-14-4-7-19(11-17(14)12-20(24-26-3)21(25)22-2)27-13-18-10-16(8-9-23-18)15-5-6-15/h4,7-11,15H,5-6,12-13H2,1-3H3,(H,22,25)/b24-20+
AOUWWGHUJNFHOD-HIXSDJFHSA-N
CNC(=O)C(\CC1=C(C)C=CC(OCC2=CC(=CC=N2)C2CC2)=C1)=N\OC
C21H25N3O3
null
null
(2E)-3-{5-[(4-cyclopropylpyridin-2-yl)methoxy]-2-methylphenyl}-2-(methoxyimino)-N-methylpropanamide
null
null
null
InChI=1S/C17H19NO5/c1-11-9-17(22-4,23-16(11,2)21-3)10-18-14(19)12-7-5-6-8-13(12)15(18)20/h5-9H,10H2,1-4H3
AOUXPWXTMPWWKK-UHFFFAOYSA-N
CC1=CC(OC1(C)OC)(CN2C(=O)C3=CC=CC=C3C2=O)OC
C17H19NO5
CC1=CC(OC1(C)OC)(CN2C(=O)C3=CC=CC=C3C2=O)OC
2-[(2,5-dimethoxy-4,5-dimethylfuran-2-yl)methyl]isoindole-1,3-dione
2-[(2,5-dimethoxy-4,5-dimethyl-2,5-dihydrofuran-2-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
{"alternativeParents":["CHEMONTID:0000127","CHEMONTID:0004472","CHEMONTID:0001658","CHEMONTID:0002448","CHEMONTID:0001983","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004749","intermediateNodes":["CHEMONTID:0001820"]...
null
null
InChI=1S/C41H71N15O11S/c1-20(2)15-28(38(64)55-29(16-24-17-46-19-49-24)37(63)51-23(6)40(66)67)54-33(59)22(5)50-35(61)26(10-11-30(43)57)53-39(65)32(21(3)4)56-36(62)27(12-14-68-7)52-31(58)18-48-34(60)25(42)9-8-13-47-41(44)45/h17,19-23,25-29,32H,8-16,18,42H2,1-7H3,(H2,43,57)(H,46,49)(H,48,60)(H,50,61)(H,51,63)(H,52,58)(H,5...
AOUZYCOLZSCVQQ-AXBVTYBQSA-N
CSCC[C@H](NC(=O)CNC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](C)C(O)=O
C41H71N15O11S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-amino-5-carbamimidamidopentanamido]acetamido}-4-(methylsulfanyl)butanamido]-3-methylbutanamido]-4-carbamoylbutanamido]propanamido]-4-methylpentanamido]-3-(1H-imidazol-5-yl)propanamido]propanoic acid
null
null
null
InChI=1S/C98H146N28O31/c1-8-47(4)77(124-81(141)59(100)40-72(101)134)94(154)122-70(43-76(138)139)84(144)111-48(5)80(140)125-79(50(7)129)95(155)123-71(45-127)92(152)126-78(49(6)128)93(153)110-44-75(137)112-68(41-73(102)135)90(150)119-67(39-54-22-30-58(133)31-23-54)89(149)121-69(42-74(103)136)91(151)120-65(37-52-18-26-56(...
AOVCJFYBLOWHEP-JZEVZASUSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(N)=N)C(...
C98H146N28O31
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S,3R)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-methylpentanamido]-3-carboxypropanamido]propanamido]-3-hydroxybutanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]acetamido}-3-carb...
null
null
null
InChI=1S/C58H39N3OS2/c1-5-15-40(16-6-1)41-27-29-47(30-28-41)59(44-19-7-2-8-20-44)48-31-32-55-50(37-48)51-38-49(60(45-21-9-3-10-22-45)52-25-13-17-42-33-35-63-57(42)52)39-54(56(51)62-55)61(46-23-11-4-12-24-46)53-26-14-18-43-34-36-64-58(43)53/h1-39H
AOVFZRLHJFGSSM-UHFFFAOYSA-N
O1C2=CC=C(C=C2C2=CC(=CC(N(C3=CC=CC=C3)C3=C4SC=CC4=CC=C3)=C12)N(C1=CC=CC=C1)C1=C2SC=CC2=CC=C1)N(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1
C58H39N3OS2
O1C2=CC=C(C=C2C2=CC(=CC(N(C3=CC=CC=C3)C3=C4SC=CC4=CC=C3)=C12)N(C1=CC=CC=C1)C1=C2SC=CC2=CC=C1)N(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1
null
N4,N6-bis(1-benzothiophen-7-yl)-N12-{[1,1'-biphenyl]-4-yl}-N4,N6,N12-triphenyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene-4,6,12-triamine
null
null
null
InChI=1S/C16H15N3O3/c1-22-15-12(10-18-19-16(17)21)8-5-9-13(15)14(20)11-6-3-2-4-7-11/h2-10H,1H3,(H3,17,19,21)
AOVGKIZNOMLJAB-UHFFFAOYSA-N
COC1=C(C=CC=C1C=NNC(N)=O)C(=O)C1=CC=CC=C1
C16H15N3O3
null
null
{[(3-benzoyl-2-methoxyphenyl)methylidene]amino}urea
null
null
null
InChI=1S/C16H18BrN5S/c1-5-12-19-20-15(23-12)16(3,4)22-9-10(2)13(21-22)14-11(17)7-6-8-18-14/h6-9H,5H2,1-4H3
AOVKPKSUYAFBOF-UHFFFAOYSA-N
CCC1=NN=C(S1)C(C)(C)N1C=C(C)C(=N1)C1=C(Br)C=CC=N1
C16H18BrN5S
null
null
3-bromo-2-{1-[2-(5-ethyl-1,3,4-thiadiazol-2-yl)propan-2-yl]-4-methyl-1H-pyrazol-3-yl}pyridine
null
null
null
InChI=1S/C16H22N6O2/c1-22(24-8-7-17)13-5-3-12(4-6-13)21-16-14(9-18)15(10-23-2)19-11-20-16/h11-13H,3-6,8,10H2,1-2H3,(H,19,20,21)
AOVLTDPPPRZPRQ-UHFFFAOYSA-N
COCC1=C(C#N)C(NC2CCC(CC2)N(C)OCC#N)=NC=N1
C16H22N6O2
null
null
4-({4-[(cyanomethoxy)(methyl)amino]cyclohexyl}amino)-6-(methoxymethyl)pyrimidine-5-carbonitrile
null
null
null
InChI=1S/C20H15NOS/c1-14(22)21-17-12-13-23-20(17)18(15-8-4-2-5-9-15)19(21)16-10-6-3-7-11-16/h2-13H,1H3
AOVVQDKYWPADTL-UHFFFAOYSA-N
CC(=O)N1C2=C(C(=C1C3=CC=CC=C3)C4=CC=CC=C4)SC=C2
C20H15NOS
CC(=O)N1C2=C(C(=C1C3=CC=CC=C3)C4=CC=CC=C4)SC=C2
1-(5,6-diphenylthieno[3,2-b]pyrrol-4-yl)ethanone
1-{5,6-diphenyl-4H-thieno[3,2-b]pyrrol-4-yl}ethan-1-one
null
null
null
InChI=1S/C28H44O/c1-19(17-20-7-5-4-6-8-20)24-11-12-25-23-10-9-21-18-22(29)13-15-27(21,2)26(23)14-16-28(24,25)3/h9-10,19-20,22,24-26,29H,4-8,11-18H2,1-3H3/t19-,22+,24-,25+,26+,27+,28-/m1/s1
AOWAAJNWDSILQQ-SLDDILADSA-N
[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC1CCCCC1
C28H44O
[H]C1(CCC2([H])C3=CC=C4CC(O)CCC4(C)C3([H])CCC12C)C(C)CC1CCCCC1
(3S,9S,10R,13R,14R,17R)-17-[(2R)-1-cyclohexylpropan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
(1R,3aR,7S,9aR,9bS,11aR)-1-[(2R)-1-cyclohexylpropan-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol
null
{"ca":1,"jp":1,"us":6,"wo":1}
null
InChI=1S/C23H22Cl2N6O4/c1-35-23(34)26-13-19-28-21(31(29-19)16-6-4-5-14(24)11-16)22(33)27-18-9-8-15(12-17(18)25)30-10-3-2-7-20(30)32/h4-6,8-9,11-12H,2-3,7,10,13H2,1H3,(H,26,34)(H,27,33)
AOWABEKMZZBRIL-UHFFFAOYSA-N
COC(=O)NCC1=NN(C(=N1)C(=O)NC1=C(Cl)C=C(C=C1)N1CCCCC1=O)C1=CC(Cl)=CC=C1
C23H22Cl2N6O4
null
null
methyl N-[(5-{[2-chloro-4-(2-oxopiperidin-1-yl)phenyl]carbamoyl}-1-(3-chlorophenyl)-1H-1,2,4-triazol-3-yl)methyl]carbamate
null
null
null
InChI=1S/C15H13ClFN3O3S2/c1-23-13(21)7-25-11-4-8(10(17)5-9(11)16)14-15(22)20-2-3-24-6-12(20)18-19-14/h4-5H,2-3,6-7H2,1H3
AOWBTMQZBXFBOZ-UHFFFAOYSA-N
COC(=O)CSC1=C(Cl)C=C(F)C(=C1)C1=NN=C2CSCCN2C1=O
C15H13ClFN3O3S2
null
null
methyl 2-[(2-chloro-4-fluoro-5-{4-oxo-4H,6H,7H,9H-[1,2,4]triazino[3,4-c][1,4]thiazin-3-yl}phenyl)sulfanyl]acetate
null
null
null
InChI=1S/C19H24N4O/c1-22-9-3-5-16(22)19(24)21-18-15-6-10-23(11-7-15)17(18)12-14-4-2-8-20-13-14/h2-5,8-9,13,15,17-18H,6-7,10-12H2,1H3,(H,21,24)/t17-,18-/m1/s1
AOWHVIJFVCTOLQ-YTXKPMTASA-N
CN1C=CC=C1C(=O)N[C@@H]1C2CCN(CC2)[C@@H]1CC1=CN=CC=C1
C19H24N4O
CN1C=CC=C1C(=O)NC1C2CCN(CC2)C1CC1=CN=CC=C1
1-methyl-N-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]pyrrole-2-carboxamide
1-methyl-N-[(2R,3R)-2-[(pyridin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1H-pyrrole-2-carboxamide
{"alternativeParents":["CHEMONTID:0002556","CHEMONTID:0004817","CHEMONTID:0003899","CHEMONTID:0000089","CHEMONTID:0000195","CHEMONTID:0002809","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
null
null
InChI=1S/C16H11ClN4O/c17-11-7-5-10(6-8-11)13-9-15-19-20-16(22)21(15)14-4-2-1-3-12(14)18-13/h1-8,15H,9H2
AOWIFVWGWOLYMJ-UHFFFAOYSA-N
C1C2N=NC(=O)N2C3=CC=CC=C3N=C1C4=CC=C(C=C4)Cl
C16H11ClN4O
C1C2N=NC(=O)N2C3=CC=CC=C3N=C1C4=CC=C(C=C4)Cl
5-(4-chlorophenyl)-3a,4-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-1-one
8-(4-chlorophenyl)-2,4,5,9-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(14),4,8,10,12-pentaen-3-one
{"alternativeParents":["CHEMONTID:0001099","CHEMONTID:0001336","CHEMONTID:0001030","CHEMONTID:0004461","CHEMONTID:0001673","CHEMONTID:0000410","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002322","intermediateNodes":[...
null
null
InChI=1S/C28H30N4O3/c1-6-19-9-8-10-24(32-28(33)31(5)29-30-32)23(19)16-34-26-14-13-21(15-22(26)20-11-12-20)27-17(3)25(7-2)35-18(27)4/h6,8-10,13-15,20H,1,7,11-12,16H2,2-5H3
AOWNEFJYDYCZLQ-UHFFFAOYSA-N
CCC1=C(C)C(=C(C)O1)C1=CC(C2CC2)=C(OCC2=C(C=CC=C2C=C)N2N=NN(C)C2=O)C=C1
C28H30N4O3
CCC1=C(C)C(=C(C)O1)C1=CC(C2CC2)=C(OCC2=C(C=CC=C2C=C)N2N=NN(C)C2=O)C=C1
null
1-(2-{[2-cyclopropyl-4-(5-ethyl-2,4-dimethylfuran-3-yl)phenoxy]methyl}-3-ethenylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H28BN3O2/c1-19(2)20(3,4)26-21(25-19)16-11-7-10-15(12-16)17(14-8-6-9-14)18-23-22-13-24(18)5/h7,10-14,17H,6,8-9H2,1-5H3/t17-/m1/s1
AOWPMCWTUKGKFR-QGZVFWFLSA-N
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)[C@@H](C3CCC3)C4=NN=CN4C
C20H28BN3O2
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)C(C3CCC3)C4=NN=CN4C
3-[(R)-cyclobutyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methyl-1,2,4-triazole
3-[(R)-cyclobutyl[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methyl-4H-1,2,4-triazole
null
null
null
InChI=1S/C21H20ClN3O6S/c1-11-8-29-10-19(26)24(11)12-2-3-13-15(6-12)30-9-14-16(31-21(28)25(13)14)7-23-20(27)17-4-5-18(22)32-17/h2-6,11,14,16H,7-10H2,1H3,(H,23,27)/t11-,14+,16+/m1/s1
AOWSEBUCNMRFDQ-WPGHFRTFSA-N
[H][C@@]12COC3=CC(=CC=C3N1C(=O)O[C@H]2CNC(=O)C1=CC=C(Cl)S1)N1[C@H](C)COCC1=O
C21H20ClN3O6S
[H]C12COC3=CC(=CC=C3N1C(=O)OC2CNC(=O)C1=CC=C(Cl)S1)N1C(C)COCC1=O
N-[[(3S,3aS)-7-[(3R)-3-methyl-5-oxomorpholin-4-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide
5-chloro-N-{[(5S,6S)-11-[(3R)-3-methyl-5-oxomorpholin-4-yl]-3-oxo-4,8-dioxa-2-azatricyclo[7.4.0.0²,⁶]trideca-1(13),9,11-trien-5-yl]methyl}thiophene-2-carboxamide
null
{"wo":1}
null
InChI=1S/C40H48N8/c1(4-18-45-19-11-16-35(30-45)41-42-36-26-31-12-7-22-47-23-8-13-32(27-36)39(31)47)2-5-20-46-21-6-3-17-38(46)44-43-37-28-33-14-9-24-48-25-10-15-34(29-37)40(33)48/h3,6,11,16-17,19,21,26-30H,1-2,4-5,7-10,12-15,18,20,22-25H2/q+2
AOWTVEPQMRZCNB-UHFFFAOYSA-N
C(CCC[N+]1=CC=CC=C1N=NC1=CC2=C3N(CCCC3=C1)CCC2)CC[N+]1=CC=CC(=C1)N=NC1=CC2=C3N(CCCC3=C1)CCC2
C40H48N8
C1CC2=CC(=CC3=C2N(C1)CCC3)N=NC4=C[N+](=CC=C4)CCCCCC[N+]5=CC=CC=C5N=NC6=CC7=C8C(=C6)CCCN8CCC7
null
2-(2-{1-azatricyclo[7.3.1.0⁵,¹³]trideca-5,7,9(13)-trien-7-yl}diazen-1-yl)-1-{6-[3-(2-{1-azatricyclo[7.3.1.0⁵,¹³]trideca-5,7,9(13)-trien-7-yl}diazen-1-yl)pyridin-1-ium-1-yl]hexyl}pyridin-1-ium
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003901","CHEMONTID:0003899","CHEMONTID:0001764","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0000410","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0003609"],"substituents":["Tetrahydroquinoline","Dialkylarylamine","Aralkylamine","Benzenoid","Pyridine...
{"us":1}
null
InChI=1S/C33H39NO9.C20H25ClN2O5/c1-31-11-10-24(42-29(38)18-8-9-18)32(2,16-40-28(37)17-6-7-17)22(31)14-23(35)33(3)27(31)26(36)25-21(43-33)13-20(41-30(25)39)19-5-4-12-34-15-19;1-5-27-19(25)28-17-16(15-12(2)10-14(21)11-13(15)3)18(24)22-20(17)6-8-23(26-4)9-7-20/h4-5,12-13,15,17-18,22-24,26-27,35-36H,6-11,14,16H2,1-3H3;10-1...
AOWUANGFNPUVHX-XYNUWRIYSA-N
CCOC(=O)OC1=C(C(=O)NC11CCN(CC1)OC)C1=C(C)C=C(Cl)C=C1C.[H][C@@]12C[C@H](O)[C@@]3(C)OC4=C([C@H](O)[C@]3([H])[C@@]1(C)CC[C@H](OC(=O)C1CC1)[C@@]2(C)COC(=O)C1CC1)C(=O)OC(=C4)C1=CN=CC=C1
C53H64ClN3O14
null
null
(5aS,6S,7aR,8R,9S,11aS,11bS,12R)-8-[(cyclopropanecarbonyloxy)methyl]-6,12-dihydroxy-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-9-yl cyclopropanecarboxylate; 3-(4-chloro-2,6-dimethylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl ethyl carbonate
null
null
null
InChI=1S/C26H34FNOS2/c1-5-7-9-16-23(20(3)6-2)31-25(28-21-13-10-8-11-14-21)18-19-30-24-17-12-15-22(29-4)26(24)27/h8,10-15,17-20,23H,5-7,9,16H2,1-4H3/b19-18+,28-25?
AOWVMKDYVVHTOW-FBEYSSHGSA-N
CCCCCC(SC(\C=C\SC1=C(F)C(OC)=CC=C1)=NC1=CC=CC=C1)C(C)CC
C26H34FNOS2
null
null
(2E)-3-[(2-fluoro-3-methoxyphenyl)sulfanyl]-1-[(3-methylnonan-4-yl)sulfanyl]-N-phenylprop-2-en-1-imine
null
null
null
InChI=1S/C21H18ClFO3S/c1-8-9(2)21(27-20(8)11-4-3-10(22)7-12(11)23)17-18(24)15-13-5-6-14(26-13)16(15)19(17)25/h3-4,7,13-16,24H,5-6H2,1-2H3
AOWXIOGCFOWRMN-UHFFFAOYSA-N
CC1=C(SC(=C1C)C1=C(F)C=C(Cl)C=C1)C1=C(O)C2C3CCC(O3)C2C1=O
C21H18ClFO3S
null
null
4-[5-(4-chloro-2-fluorophenyl)-3,4-dimethylthiophen-2-yl]-5-hydroxy-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C21H20N4O2/c1-14-21(2)18-17(13-23(21)25(22-14)16-11-7-4-8-12-16)19(26)24(20(18)27)15-9-5-3-6-10-15/h3-12,17-18H,13H2,1-2H3/t17-,18+,21+/m1/s1
AOWYQFLYMNIFJA-HFIPFKGRSA-N
[H][C@@]12CN3N(N=C(C)[C@@]3(C)[C@]1([H])C(=O)N(C2=O)C1=CC=CC=C1)C1=CC=CC=C1
C21H20N4O2
[H]C12CN3N(N=C(C)C3(C)C1([H])C(=O)N(C2=O)C1=CC=CC=C1)C1=CC=CC=C1
(3aR,3bR,6aS)-3,3a-dimethyl-1,5-diphenyl-6a,7-dihydro-3bH-pyrrolo[1,2]pyrrolo[4,5-c]triazole-4,6-dione
(1R,2R,8S)-2,3-dimethyl-5,10-diphenyl-4,5,6,10-tetraazatricyclo[6.3.0.0²,⁶]undec-3-ene-9,11-dione
{"alternativeParents":["CHEMONTID:0003031","CHEMONTID:0001658","CHEMONTID:0002279","CHEMONTID:0000090","CHEMONTID:0003033","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002336","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C26H23F9N6O2/c1-13(20-38-23(43-12-19(28)29)39-41(20)22-36-9-18(27)10-37-22)40(11-14-2-3-14)21(42)15-6-16(8-17(7-15)25(30,31)32)24(4-5-24)26(33,34)35/h6-10,13-14,19H,2-5,11-12H2,1H3
AOWZQDGNXJGNSX-UHFFFAOYSA-N
CC(N(CC1CC1)C(=O)C1=CC(=CC(=C1)C1(CC1)C(F)(F)F)C(F)(F)F)C1=NC(OCC(F)F)=NN1C1=NC=C(F)C=N1
C26H23F9N6O2
null
null
N-(cyclopropylmethyl)-N-{1-[3-(2,2-difluoroethoxy)-1-(5-fluoropyrimidin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-3-(trifluoromethyl)-5-[1-(trifluoromethyl)cyclopropyl]benzamide
null
null
null
InChI=1S/C21H14ClF9N4O2S/c1-35-15(14(19(24,25)26)17(33-35)37-21(30,31)18(23)20(27,28)29)12-7-13(38-34-12)8-2-5-11(22)10(6-8)16(36)32-9-3-4-9/h2,5-7,9,18H,3-4H2,1H3,(H,32,36)
AOXAMPXPFBOYRM-UHFFFAOYSA-N
CN1N=C(OC(F)(F)C(F)C(F)(F)F)C(=C1C1=NSC(=C1)C1=CC(C(=O)NC2CC2)=C(Cl)C=C1)C(F)(F)F
C21H14ClF9N4O2S
CN1N=C(OC(F)(F)C(F)C(F)(F)F)C(=C1C1=NSC(=C1)C1=CC(C(=O)NC2CC2)=C(Cl)C=C1)C(F)(F)F
null
2-chloro-N-cyclopropyl-5-{3-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)-1H-pyrazol-5-yl]-1,2-thiazol-5-yl}benzamide
null
null
null
InChI=1S/C20H12F3N3/c1-11-7-8-24-17(9-11)20-25-16-6-5-12(21)10-14(16)19(26-20)13-3-2-4-15(22)18(13)23/h2-10H,1H3
AOXGSYHZFURJFU-UHFFFAOYSA-N
CC1=CC=NC(=C1)C1=NC2=C(C=C(F)C=C2)C(=N1)C1=C(F)C(F)=CC=C1
C20H12F3N3
null
null
4-(2,3-difluorophenyl)-6-fluoro-2-(4-methylpyridin-2-yl)quinazoline
null
null
null
InChI=1S/C23H19ClF3N5O4/c1-13-6-4-8-18(14(13)2)35-20-11-28-21(10-16(20)24)34-12-15-17(32-22(33)31(3)29-30-32)7-5-9-19(15)36-23(25,26)27/h4-11H,12H2,1-3H3
AOXMUFNWAIBWHX-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC(Cl)=C(OC3=C(C)C(C)=CC=C3)C=N2)C(OC(F)(F)F)=CC=C1
C23H19ClF3N5O4
null
null
1-[2-({[4-chloro-5-(2,3-dimethylphenoxy)pyridin-2-yl]oxy}methyl)-3-(trifluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H20O2/c1-16-15(17-2)14-11-7-6-10-13(14)12-8-4-3-5-9-12/h4,6-8,10-12,15H,3,5,9H2,1-2H3
AOXNKCFDRQDHJP-UHFFFAOYSA-N
COC(OC)C1=C(C=CC=C1)C1CCCC=C1
C15H20O2
null
null
1-(cyclohex-2-en-1-yl)-2-(dimethoxymethyl)benzene
null
null
null
InChI=1S/C19H18ClNO3/c1-11-3-6-14(24-17-8-5-13(20)10-21-17)9-15(11)18-16(22)7-4-12(2)19(18)23/h3,5-6,8-10,12,18H,4,7H2,1-2H3
AOXOYAWPGMTSBL-UHFFFAOYSA-N
CC1CCC(=O)C(C1=O)C1=CC(OC2=CC=C(Cl)C=N2)=CC=C1C
C19H18ClNO3
null
null
2-{5-[(5-chloropyridin-2-yl)oxy]-2-methylphenyl}-4-methylcyclohexane-1,3-dione
null
null
null
InChI=1S/C13H16N2.C2H2O4/c1(2-9-15-10-3-4-11-15)6-13-7-5-8-14-12-13;3-1(4)2(5)6/h5,7-8,12H,2-4,9-11H2;(H,3,4)(H,5,6)
AOXPORQFJMWEAO-UHFFFAOYSA-N
OC(=O)C(O)=O.C(CN1CCCC1)C#CC1=CN=CC=C1
C15H18N2O4
null
null
3-[4-(pyrrolidin-1-yl)but-1-yn-1-yl]pyridine; oxalic acid
null
null
null
InChI=1S/C24H30O/c1-18-8-12-20(13-9-18)16-22-6-4-3-5-7-23(24(22)25)17-21-14-10-19(2)11-15-21/h8-15,22-23H,3-7,16-17H2,1-2H3
AOXRSASOCHQYSL-UHFFFAOYSA-N
CC1=CC=C(C=C1)CC2CCCCCC(C2=O)CC3=CC=C(C=C3)C
C24H30O
CC1=CC=C(C=C1)CC2CCCCCC(C2=O)CC3=CC=C(C=C3)C
2,8-bis[(4-methylphenyl)methyl]cyclooctan-1-one
2,8-bis[(4-methylphenyl)methyl]cyclooctan-1-one
{"alternativeParents":["CHEMONTID:0003487","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001091","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0001091","substituents":["Toluene","Cyclic ketone","Ketone","Organic ...
null
null
InChI=1S/C13H15N3O/c1-9-14-11-7-5-4-6-10(11)12(17)16(9)15-8-13(15,2)3/h4-7H,8H2,1-3H3
AOXSFAXDHITJDM-UHFFFAOYSA-N
CC1=NC2=CC=CC=C2C(=O)N1N3CC3(C)C
C13H15N3O
CC1=NC2=CC=CC=C2C(=O)N1N3CC3(C)C
3-(2,2-dimethylaziridin-1-yl)-2-methylquinazolin-4-one
3-(2,2-dimethylaziridin-1-yl)-2-methyl-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C15H9Cl3F2N4O3S/c1-2-3-28-15(26)11-6(16)4-7(17)13(24(11)27)23-14(25)10(18)9(12(19)20)8(5-21)22-23/h4,12H,2-3H2,1H3
AOXXIOZSNHJMID-UHFFFAOYSA-N
CCCSC(=O)C1=[N](=O)C(N2N=C(C#N)C(C(F)F)=C(Cl)C2=O)=C(Cl)C=C1Cl
C15H9Cl3F2N4O3S
CCCSC(=O)C1=N(=O)C(N2N=C(C#N)C(C(F)F)=C(Cl)C2=O)=C(Cl)C=C1Cl
null
5-chloro-1-{3,5-dichloro-1-oxo-6-[(propylsulfanyl)carbonyl]-1λ⁵-pyridin-2-yl}-4-(difluoromethyl)-6-oxo-1,6-dihydropyridazine-3-carbonitrile
null
null
null
InChI=1S/C43H70N10O14/c1-8-23(6)34(41(64)49-29(43(66)67)16-21(2)3)52-39(62)30(20-55)50-38(61)28(17-25-12-10-9-11-13-25)48-42(65)35(24(7)56)53-40(63)33(22(4)5)51-37(60)27(14-15-31(45)57)47-32(58)18-46-36(59)26(44)19-54/h9-13,21-24,26-30,33-35,54-56H,8,14-20,44H2,1-7H3,(H2,45,57)(H,46,59)(H,47,58)(H,48,65)(H,49,64)(H,50,...
AOXYNEULSCPPTM-IKYLYFGQSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(O)=O
C43H70N10O14
null
null
(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-amino-3-hydroxypropanamido]acetamido}-4-carbamoylbutanamido]-3-methylbutanamido]-3-hydroxybutanamido]-3-phenylpropanamido]-3-hydroxypropanamido]-3-methylpentanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C24H51NO9Si2/c1-8-24(27)28-22-23(26)21-25(17-15-19-35(29-9-2,30-10-3)31-11-4)18-16-20-36(32-12-5,33-13-6)34-14-7/h8,23,26H,1,9-22H2,2-7H3
AOYAVIQRDWJEQW-UHFFFAOYSA-N
CCO[Si](CCCN(CCC[Si](OCC)(OCC)OCC)CC(O)COC(=O)C=C)(OCC)OCC
C24H51NO9Si2
null
null
2-hydroxy-3-(4,4,12,12-tetraethoxy-3,13-dioxa-8-aza-4,12-disilapentadecan-8-yl)propyl prop-2-enoate
null
null
null
InChI=1S/C15H22N2O4S/c1-11(18)16-13-8-9-14(21-2)15(10-13)22(19,20)17-12-6-4-3-5-7-12/h8-10,12,17H,3-7H2,1-2H3,(H,16,18)
AOYBANONMYVJOQ-UHFFFAOYSA-N
CC(=O)NC1=CC(=C(C=C1)OC)S(=O)(=O)NC2CCCCC2
C15H22N2O4S
CC(=O)NC1=CC(=C(C=C1)OC)S(=O)(=O)NC2CCCCC2
N-[3-(cyclohexylsulfamoyl)-4-methoxyphenyl]acetamide
N-[3-(cyclohexylsulfamoyl)-4-methoxyphenyl]acetamide
null
null
null
InChI=1S/C19H17F2N3O4/c1-11-6-7-14(17(22-11)18(20)21)24-9-8-16(23-24)28-10-13-12(19(25)26)4-3-5-15(13)27-2/h3-9,18H,10H2,1-2H3,(H,25,26)
AOYBBJJDCGEAPD-UHFFFAOYSA-N
COC1=CC=CC(C(O)=O)=C1COC1=NN(C=C1)C1=C(N=C(C)C=C1)C(F)F
C19H17F2N3O4
null
null
2-[({1-[2-(difluoromethyl)-6-methylpyridin-3-yl]-1H-pyrazol-3-yl}oxy)methyl]-3-methoxybenzoic acid
null
null
null
InChI=1S/C59H47N5O2Si/c1-67(2,3)53-37-35-49(36-38-53)64(46-21-11-6-12-22-46)52-40-50(62(44-17-7-4-8-18-44)47-31-27-42(28-32-47)58-60-54-23-13-15-25-56(54)65-58)39-51(41-52)63(45-19-9-5-10-20-45)48-33-29-43(30-34-48)59-61-55-24-14-16-26-57(55)66-59/h4-41H,1-3H3
AOYBTQAFVDSDIG-UHFFFAOYSA-N
C[Si](C)(C)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC(=CC(=C1)N(C1=CC=CC=C1)C1=CC=C(C=C1)C1=NC2=CC=CC=C2O1)N(C1=CC=CC=C1)C1=CC=C(C=C1)C1=NC2=CC=CC=C2O1
C59H47N5O2Si
null
null
N1,N3-bis[4-(1,3-benzoxazol-2-yl)phenyl]-N1,N3,N5-triphenyl-N5-[4-(trimethylsilyl)phenyl]benzene-1,3,5-triamine
null
null
null
InChI=1S/C15H14O3S2/c1-13-5-7-15(8-6-13)20(16,17)18-10-3-2-4-14-9-11-19-12-14/h5-9,11-12H,3,10H2,1H3
AOYFINRVQQQXQC-UHFFFAOYSA-N
CC1=CC=C(C=C1)[S](=O)(=O)OCCC#CC1=CSC=C1
C15H14O3S2
null
null
4-(thiophen-3-yl)but-3-yn-1-yl 4-methylbenzene-1-sulfonate
null
null
null
InChI=1S/C37H35Cl2N7O2S2/c1-36(2,3)19-45-16-14-37(15-17-45)20-46(31-27(47)12-9-22(30(31)37)32-40-24-10-8-21(38)18-28(24)49-32)26-7-5-4-6-23(26)41-34(48)44-35-42-25-11-13-29(39)43-33(25)50-35/h4-13,18,47H,14-17,19-20H2,1-3H3,(H2,41,42,44,48)
AOYIMWONRDERHL-UHFFFAOYSA-N
CC(C)(C)CN1CCC2(CC1)CN(C3=C(C=CC(=C23)C4=NC5=C(S4)C=C(C=C5)Cl)O)C6=CC=CC=C6NC(=O)NC7=NC8=C(S7)N=C(C=C8)Cl
C37H35Cl2N7O2S2
CC(C)(C)CN1CCC2(CC1)CN(C3=C(C=CC(=C23)C4=NC5=C(S4)C=C(C=C5)Cl)O)C6=CC=CC=C6NC(=O)NC7=NC8=C(S7)N=C(C=C8)Cl
1-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea
1-{2-[4-(6-chloro-1,3-benzothiazol-2-yl)-1'-(2,2-dimethylpropyl)-7-hydroxy-1,2-dihydrospiro[indole-3,4'-piperidin]-1-yl]phenyl}-3-{5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl}urea
null
{"us":2}
null
InChI=1S/C14H26O2/c1-11(15)16-13-9-7-5-6-8-12(10-13)14(2,3)4/h12-13H,5-10H2,1-4H3
AOYKQIJRZUYAII-UHFFFAOYSA-N
CC(=O)OC1CCCCCC(C1)C(C)(C)C
C14H26O2
CC(=O)OC1CCCCCC(C1)C(C)(C)C
null
3-tert-butylcyclooctyl acetate
null
null
null
InChI=1S/C15H15NO5/c1-10-13(16(17)18)14(12-8-5-9-19-12)21-15(20-10)11-6-3-2-4-7-11/h2-10,13-15H,1H3/t10-,13-,14+,15-/m1/s1
AOYLHIMJQGETFG-QPKOPYBWSA-N
C[C@H]1O[C@H](O[C@H]([C@@H]1[N](=O)=O)C1=CC=CO1)C1=CC=CC=C1
C15H15NO5
null
null
(2R,4R,5R,6R)-4-(furan-2-yl)-6-methyl-5-nitro-2-phenyl-1,3-dioxane
null
null
null
InChI=1S/C18H19ClN8O3/c1-11-6-5-7-15(27-18(28)26(3)24-25-27)14(11)10-30-17(29-4)23-21-12(2)13-8-9-20-22-16(13)19/h5-9H,10H2,1-4H3
AOYLZVHCSJSWNX-UHFFFAOYSA-N
COC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(C)C1=C(Cl)N=NC=C1
C18H19ClN8O3
null
null
1-{2-[({2-[1-(3-chloropyridazin-4-yl)ethylidene]hydrazin-1-ylidene}(methoxy)methoxy)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H28ClN3O/c1-16-14-21-22(15-20(16)24)26-23(25-21)18-5-7-19(8-6-18)28-13-3-4-17-9-11-27(2)12-10-17/h5-8,14-15,17H,3-4,9-13H2,1-2H3,(H,25,26)
AOYMZRROGAGWJJ-UHFFFAOYSA-N
CC1=CC2=C(C=C1Cl)N=C(N2)C3=CC=C(C=C3)OCCCC4CCN(CC4)C
C23H28ClN3O
CC1=CC2=C(C=C1Cl)N=C(N2)C3=CC=C(C=C3)OCCCC4CCN(CC4)C
5-chloro-6-methyl-2-[4-[3-(1-methylpiperidin-4-yl)propoxy]phenyl]-1H-benzimidazole
5-chloro-6-methyl-2-{4-[3-(1-methylpiperidin-4-yl)propoxy]phenyl}-1H-1,3-benzodiazole
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002327","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0000195","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0004150"],"substituents":["Phenylbenzimidazole","2-phenylimidaz...
{"tw":1,"jp":6,"wo":4,"cn":2,"ep":5,"ca":2,"us":20}
null
InChI=1S/C30H29N/c1-23(20-24-14-18-30(19-15-24)31(2)3)29-11-7-8-26(22-29)21-25-12-16-28(17-13-25)27-9-5-4-6-10-27/h4-20,22H,21H2,1-3H3
AOYWYJFUNSDNRE-UHFFFAOYSA-N
CN(C)C1=CC=C(C=C(C)C2=CC=CC(CC3=CC=C(C=C3)C3=CC=CC=C3)=C2)C=C1
C30H29N
null
null
4-{2-[3-({[1,1'-biphenyl]-4-yl}methyl)phenyl]prop-1-en-1-yl}-N,N-dimethylaniline
null
null
null
InChI=1S/C13H17FO2/c1-11(14)7-5-6-10-16-13(15)12-8-3-2-4-9-12/h2-4,8-9,11H,5-7,10H2,1H3
AOYXZVKNYUACNT-UHFFFAOYSA-N
CC(CCCCOC(=O)C1=CC=CC=C1)F
C13H17FO2
CC(CCCCOC(=O)C1=CC=CC=C1)F
5-fluorohexyl benzoate
5-fluorohexyl benzoate
null
null
null
InChI=1S/C20H28N6O4/c27-14-15(28)20(30-16(14)19(29)25-12-7-3-4-8-12)26-10-23-13-17(21-9-22-18(13)26)24-11-5-1-2-6-11/h9-12,14-16,20,27-28H,1-8H2,(H,25,29)(H,21,22,24)/t14-,15+,16-,20+/m0/s1
AOYYTNJUJBZWCU-KSVNGYGVSA-N
O[C@@H]1[C@H](O)[C@H](O[C@H]1N1C=NC2=C(NC3CCCC3)N=CN=C12)C(=O)NC1CCCC1
C20H28N6O4
OC1C(O)C(OC1N1C=NC2=C(NC3CCCC3)N=CN=C12)C(=O)NC1CCCC1
null
(2S,3S,4R,5R)-N-cyclopentyl-5-[6-(cyclopentylamino)-9H-purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
null
null
null
InChI=1S/C17H20ClNO3/c1-21-17(20)16(19-22-2)11-14-10-13(8-9-15(14)18)7-6-12-4-3-5-12/h6-10,12H,3-5,11H2,1-2H3/b7-6+,19-16+
AOZFQDGUGLNZCD-OXZWPIFVSA-N
CO\N=C(/CC1=CC(\C=C\C2CCC2)=CC=C1Cl)C(=O)OC
C17H20ClNO3
null
null
methyl (2E)-3-{2-chloro-5-[(E)-2-cyclobutylethenyl]phenyl}-2-(methoxyimino)propanoate
null
null
null
InChI=1S/3C14H8O4.Ga/c3*15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16;/h3*1-6,15,18H;/q;;;+3/p-3/i;;;1-2
AOZJJUUUQSXOEH-BITMAZLMSA-K
OC1=C2[O-][68Ga+3]34([O-]C5=C(O)C=CC6=C5C(=[O]3)C3=CC=CC=C3C6=O)([O-]C3=C(O)C=CC5=C3C(=[O]4)C3=CC=CC=C3C5=O)[O]=C3C4=CC=CC=C4C(=O)C(C=C1)=C23 |c:1,6,9,11,14,19,21,28,31,33,36,41,43,53,55,61,t:17,39,49,51,63,(14.26,8.78,;13.55,10.02,;12,10.02,;11.39,8.58,;8.73,7.03,;6.02,8.58,;4.53,8.36,;3.75,9.69,;4.49,10.91,;2.2,9.74,...
C42H21GaO12
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)[O-].C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)[O-].C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)[O-].[Ga+3]
gallium-68(3+);2-hydroxy-9,10-dioxoanthracen-1-olate
12,12',12''-trihydroxy-8,8',8''-trioxo(15-⁶⁸Ga)-14λ³,14'λ³,14''λ³-trioxa-16λ³,16'λ³,16''λ³-trioxa-15-galla-15,15',15''-spiroter[tetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecane]-1(16),1'(16'),1''(16''),2,2',2'',4,4',4'',6,6',6'',9(17),9'(17'),9''(17''),10,10',10'',12,12',12''-henicosaene-15,15,15-tris(ylium)-14,14',14''-triide
{"alternativeparents":["CHEMONTID:0003670","CHEMONTID:0002536","CHEMONTID:0004646","CHEMONTID:0003889","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003609"],"class":"CHEMONTID:0000018","directparent":"CHEMONTID:0001598","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","subclass":"CHEMONTI...
null
null
InChI=1S/C61H42N2/c1-5-17-43(18-6-1)47-29-35-51(36-30-47)61(55-25-13-15-27-59(55)62(60-28-16-14-26-56(60)61)52-37-31-48(32-38-52)44-19-7-2-8-20-44)63-57-39-33-49(45-21-9-3-10-22-45)41-53(57)54-42-50(34-40-58(54)63)46-23-11-4-12-24-46/h1-42H
AOZPXYFWOOPPJB-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=CC=C(C=C1)N1C2=CC=CC=C2C(N2C3=CC=C(C=C3C3=CC(=CC=C23)C2=CC=CC=C2)C2=CC=CC=C2)(C2=CC=C(C=C2)C2=CC=CC=C2)C2=CC=CC=C12
C61H42N2
null
null
9,10-bis({[1,1'-biphenyl]-4-yl})-9-(3,6-diphenyl-9H-carbazol-9-yl)-9,10-dihydroacridine
null
null
null
InChI=1S/C15H22O2/c1-11(6-9-16)12-10-13-14(2,3)7-5-8-15(13,4)17-12/h6,9-10,12H,5,7-8H2,1-4H3/b11-6+/t12-,15+/m0/s1
AOZQVDIKYKNUHL-ZEZHKVIUSA-N
C\C(=C/C=O)[C@H]1O[C@]2(C)CCCC(C)(C)C2=C1
C15H22O2
CC(=CC=O)C1OC2(C)CCCC(C)(C)C2=C1
null
(2E)-3-[(2S,7aR)-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl]but-2-enal
null
null
null
InChI=1S/C11H10F3NO4S2/c1-18-10(20)9(8-3-2-7(6-15)19-8)21(16,17)5-4-11(12,13)14/h2-3,9H,4-5H2,1H3
APACEEUKNUGKGS-UHFFFAOYSA-N
COC(=S)C(C1=CC=C(O1)C#N)[S](=O)(=O)CCC(F)(F)F
C11H10F3NO4S2
null
null
methyl 2-(5-cyanofuran-2-yl)-2-(3,3,3-trifluoropropanesulfonyl)ethanethioate
null
null
null
InChI=1S/C45H59NO12/c1-30-39(52-27-32-19-11-8-12-20-32)41(53-28-33-21-13-9-14-22-33)42(45(55-30)51-26-18-7-5-4-6-17-25-36(48)50-3)58-44-37(46-31(2)47)38(49)40-35(56-44)29-54-43(57-40)34-23-15-10-16-24-34/h8-16,19-24,30,35,37-45,49H,4-7,17-18,25-29H2,1-3H3,(H,46,47)/t30-,35+,37+,38+,39-,40+,41+,42+,43?,44-,45+/m0/s1
APAFDBPMJDZOOJ-IBNGIMBQSA-N
[H][C@@]12COC(O[C@@]1([H])[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]1[C@H](OCCCCCCCCC(=O)OC)O[C@@H](C)[C@H](OCC3=CC=CC=C3)[C@H]1OCC1=CC=CC=C1)O2)C1=CC=CC=C1
C45H59NO12
[H]C12COC(OC1([H])C(O)C(NC(C)=O)C(OC1C(OCCCCCCCCC(=O)OC)OC(C)C(OCC3=CC=CC=C3)C1OCC1=CC=CC=C1)O2)C1=CC=CC=C1
null
methyl 9-{[(2R,3R,4R,5S,6S)-3-{[(4aR,6S,7R,8R,8aS)-7-acetamido-8-hydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-4,5-bis(benzyloxy)-6-methyloxan-2-yl]oxy}nonanoate
null
null
null
InChI=1S/C21H41N7O5/c1-12(2)10-15(26-17(29)7-8-22)19(31)27-14(6-5-9-25-21(23)24)18(30)28-16(20(32)33)11-13(3)4/h12-16H,5-11,22H2,1-4H3,(H,26,29)(H,27,31)(H,28,30)(H,32,33)(H4,23,24,25)/t14-,15-,16-/m0/s1
APAIFQUKXDSAAT-JYJNAYRXSA-N
CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)CCN)C(O)=O
C21H41N7O5
null
null
(2S)-2-[(2S)-2-[(2S)-2-(3-aminopropanamido)-4-methylpentanamido]-5-carbamimidamidopentanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C22H17N3O3/c1-15-6-5-9-19(22(15)26)20-14-21(16-10-12-18(13-11-16)25(27)28)24(23-20)17-7-3-2-4-8-17/h2-14,26H,1H3
APALAMBLAKLKIC-UHFFFAOYSA-N
CC1=CC=CC(C2=NN(C(=C2)C2=CC=C(C=C2)[N](=O)=O)C2=CC=CC=C2)=C1O
C22H17N3O3
null
null
2-methyl-6-[5-(4-nitrophenyl)-1-phenyl-1H-pyrazol-3-yl]phenol
null
null
null
InChI=1S/C22H16FN5O4S2/c1-34(31,32)16-8-3-2-7-15(16)21-25-10-14(11-26-21)27-22(30)17-18(28-33-19(17)23)12-5-4-6-13(9-12)20(24)29/h2-11H,1H3,(H2,24,29)(H,27,30)
APAMVYMGVJTHFP-UHFFFAOYSA-N
C[S](=O)(=O)C1=C(C=CC=C1)C1=NC=C(NC(=O)C2=C(F)SN=C2C2=CC(=CC=C2)C(N)=O)C=N1
C22H16FN5O4S2
null
null
3-(3-carbamoylphenyl)-5-fluoro-N-[2-(2-methanesulfonylphenyl)pyrimidin-5-yl]-1,2-thiazole-4-carboxamide
null
null
null
InChI=1S/C26H34N2O5S/c1-9-19-20(13-16(4)25-23(19)21(32-8)14-34(25,30)31)24(29)22-18(6)27-28(7)26(22)33-17(5)12-10-11-15(2)3/h13,15,17,21H,9,11,14H2,1-8H3
APANDYWDXPQIPX-UHFFFAOYSA-N
CCC1=C2C(C[S](=O)(=O)C2=C(C)C=C1C(=O)C1=C(OC(C)C#CCC(C)C)N(C)N=C1C)OC
C26H34N2O5S
null
null
5-{1,3-dimethyl-5-[(6-methylhept-3-yn-2-yl)oxy]-1H-pyrazole-4-carbonyl}-4-ethyl-3-methoxy-7-methyl-2,3-dihydro-1λ⁶-benzothiophene-1,1-dione
null
null
null
InChI=1S/C12H10N2S/c1-3-9(13-7-1)11-5-6-12(15-11)10-4-2-8-14-10/h1-8,13-14H
APAPAQLAGBRINC-UHFFFAOYSA-N
C1=CNC(=C1)C2=CC=C(S2)C3=CC=CN3
C12H10N2S
C1=CNC(=C1)C2=CC=C(S2)C3=CC=CN3
2-[5-(1H-pyrrol-2-yl)thiophen-2-yl]-1H-pyrrole
2-[5-(1H-pyrrol-2-yl)thiophen-2-yl]-1H-pyrrole
{"alternativeParents":["CHEMONTID:0002257","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003481","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass":"CHEMONTID:0003481","substituents":["2...
null
null
InChI=1S/C24H15F7N2O3S/c1-2-37(34,35)22-20(33-21(36-22)13-3-6-18(25)7-4-13)19-8-5-14(12-32-19)15-9-16(23(26,27)28)11-17(10-15)24(29,30)31/h3-12H,2H2,1H3
APAQTDFXRQFPQU-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C(O1)C1=CC=C(F)C=C1)C1=CC=C(C=N1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
C24H15F7N2O3S
null
null
5-[3,5-bis(trifluoromethyl)phenyl]-2-[5-(ethanesulfonyl)-2-(4-fluorophenyl)-1,3-oxazol-4-yl]pyridine
null
null
null
InChI=1S/C21H19N3O5/c1-4-8-29-21(25)11-18(15-6-5-7-17(9-15)28-3)19(12-22)16-10-20(24(26)27)14(2)23-13-16/h1,5-7,9-10,13,18-19H,8,11H2,2-3H3/t18-,19-/m1/s1
APAQZSLEYCEAPS-RTBURBONSA-N
COC1=CC=CC(=C1)[C@@H](CC(=O)OCC#C)[C@H](C#N)C1=CN=C(C)C(=C1)[N](=O)=O
C21H19N3O5
null
null
prop-2-yn-1-yl (3S,4S)-4-cyano-3-(3-methoxyphenyl)-4-(6-methyl-5-nitropyridin-3-yl)butanoate
null
null
null
InChI=1S/C13H12N2O5/c1-7(2)20-11-6-9(13(16)17)14-12-8(11)4-3-5-10(12)15(18)19/h3-7H,1-2H3,(H,16,17)
APBGCNSBDGQZID-UHFFFAOYSA-N
CC(C)OC1=CC(=NC2=C1C=CC=C2[N](=O)=O)C(O)=O
C13H12N2O5
null
null
8-nitro-4-(propan-2-yloxy)quinoline-2-carboxylic acid
null
null
null