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chemical-structure

Dataset card Data Studio Files
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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/C18H16ClFN2O5S/c1-4-7-22-17(23)13(14(16(21-22)25-2)27-18(24)26-3)12-10-6-5-9(20)8-11(10)28-15(12)19/h5-6,8H,4,7H2,1-3H3
AVXKZKHZFLJOEQ-UHFFFAOYSA-N
CCCN1N=C(OC)C(OC(=O)OC)=C(C2=C(Cl)SC3=CC(F)=CC=C23)C1=O
C18H16ClFN2O5S
null
null
5-(2-chloro-6-fluoro-1-benzothiophen-3-yl)-3-methoxy-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C22H16F24/c23-7(19(35,36)37)15(27,28)11-1-12(16(29,30)8(24)20(38,39)40)4-13(2-11,17(31,32)9(25)21(41,42)43)6-14(3-11,5-12)18(33,34)10(26)22(44,45)46/h7-10H,1-6H2
AVXNPOOEZPBRMZ-UHFFFAOYSA-N
FC(C(F)(F)F)C(F)(F)C12CC3(CC(C1)(CC(C2)(C3)C(F)(F)C(F)C(F)(F)F)C(F)(F)C(F)C(F)(F)F)C(F)(F)C(F)C(F)(F)F
C22H16F24
FC(C(F)(F)F)C(F)(F)C12CC3(CC(C1)(CC(C2)(C3)C(F)(F)C(F)C(F)(F)F)C(F)(F)C(F)C(F)(F)F)C(F)(F)C(F)C(F)(F)F
1,3,5,7-tetrakis(1,1,2,3,3,3-hexafluoropropyl)adamantane
1,3,5,7-tetrakis(1,1,2,3,3,3-hexafluoropropyl)adamantane
{"alternativeParents":["CHEMONTID:0004522","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0001517","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homopolycyclic compounds","substituents":["Hydrofluorocarbon","Hydrocarbon derivative","Organofluoride","Alkyl halid...
null
null
InChI=1S/C11H8OS2/c12-11(10-4-6-14-8-10)2-1-9-3-5-13-7-9/h1-8H/b2-1+
AVXNUVHHGJELRS-OWOJBTEDSA-N
O=C(\C=C\C1=CSC=C1)C1=CSC=C1
C11H8OS2
O=C(/C=C/c1ccsc1)c1ccsc1
(E)-1,3-di(thiophen-3-yl)prop-2-en-1-one
(2E)-1,3-bis(thiophen-3-yl)prop-2-en-1-one
{"intermediateNodes":["CHEMONTID:0000118"],"alternativeParents":["CHEMONTID:0000097","CHEMONTID:0004144","CHEMONTID:0001363","CHEMONTID:0000275","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Aryl ketone","Heteroaromatic compound","Alpha,beta-unsaturated ketone","Thiophene","Enone","Acryloyl-group","Organohe...
{"de":1,"us":2}
null
InChI=1S/C23H33NO5/c1-22(2,3)28-20(26)19(13-16-8-7-9-17(12-16)15-25)18-10-11-24(14-18)21(27)29-23(4,5)6/h7-9,12,15,18-19H,10-11,13-14H2,1-6H3/t18-,19-/m1/s1
AVXOVOHLAYDXJN-RTBURBONSA-N
CC(C)(C)OC(=O)[C@H](CC1=CC(=CC=C1)C=O)[C@@H]2CCN(C2)C(=O)OC(C)(C)C
C23H33NO5
CC(C)(C)OC(=O)C(CC1=CC(=CC=C1)C=O)C2CCN(C2)C(=O)OC(C)(C)C
tert-butyl (3S)-3-[(2R)-3-(3-formylphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
tert-butyl (3S)-3-[(2R)-1-(tert-butoxy)-3-(3-formylphenyl)-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
null
null
null
InChI=1S/C21H15Br2N3O4/c1-5-12-10(2)6-13-14(7-11(22)8-15(13)23)17(12)18-19(30-21(28)29-4)16(9-24)25-26(3)20(18)27/h1,7-8,10H,6H2,2-4H3
AVXTYQHGHVGYMY-UHFFFAOYSA-N
COC(=O)OC1=C(C(=O)N(C)N=C1C#N)C1=C(C#C)C(C)CC2=C(Br)C=C(Br)C=C12
C21H15Br2N3O4
null
null
3-cyano-5-(5,7-dibromo-2-ethynyl-3-methyl-3,4-dihydronaphthalen-1-yl)-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C18H16ClFO3/c1-9-3-12(19)4-10(2)16(9)17-15(21)6-11(18(17)22)5-14-7-13(20)8-23-14/h3-4,7-8,11,17H,5-6H2,1-2H3
AVXUAJOQVGOXRX-UHFFFAOYSA-N
CC1=CC(Cl)=CC(C)=C1C1C(=O)CC(CC2=CC(F)=CO2)C1=O
C18H16ClFO3
null
null
2-(4-chloro-2,6-dimethylphenyl)-4-[(4-fluorofuran-2-yl)methyl]cyclopentane-1,3-dione
null
null
null
InChI=1S/C29H28N10O2S/c1-42-28-24(39(37-35-28)22-7-4-6-17(13-22)27-34-36-29(30)41-27)26(40)33-19-14-31-25(32-15-19)23-8-3-2-5-18(23)16-38(20-9-10-20)21-11-12-21/h2-8,13-15,20-21H,9-12,16H2,1H3,(H2,30,36)(H,33,40)
AVXVEPAFZQKLRR-UHFFFAOYSA-N
CSC1=C(N(N=N1)C1=CC(=CC=C1)C1=NN=C(N)O1)C(=O)NC1=CN=C(N=C1)C1=C(CN(C2CC2)C2CC2)C=CC=C1
C29H28N10O2S
null
null
1-[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-N-(2-{2-[(dicyclopropylamino)methyl]phenyl}pyrimidin-5-yl)-4-(methylsulfanyl)-1H-1,2,3-triazole-5-carboxamide
null
null
null
InChI=1S/C18H24O2/c1-5-6-7-12-20-18(19)15(4)17-10-8-16(9-11-17)13-14(2)3/h1,8-11,14-15H,6-7,12-13H2,2-4H3/t15-/m1/s1
AVYDIPAQXBLNNC-OAHLLOKOSA-N
CC(C)CC1=CC=C(C=C1)[C@@H](C)C(=O)OCCCC#C
C18H24O2
null
null
pent-4-yn-1-yl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
null
null
null
InChI=1S/C26H18ClFN4O3S/c27-20-9-17(10-21(28)11-20)23(24(14-30)19-8-18(13-29)25(15-31)32-16-19)12-26(33)35-6-7-36(34)22-4-2-1-3-5-22/h1-5,8-11,16,23-24H,6-7,12H2/t23-,24+,36?/m1/s1
AVYISSPHKCQBPA-MGUZWJQQSA-N
FC1=CC(=CC(Cl)=C1)[C@@H](CC(=O)OCC[S](=O)C1=CC=CC=C1)[C@@H](C#N)C1=CN=C(C#N)C(=C1)C#N
C26H18ClFN4O3S
null
null
2-(benzenesulfinyl)ethyl (3S,4R)-3-(3-chloro-5-fluorophenyl)-4-cyano-4-(5,6-dicyanopyridin-3-yl)butanoate
null
null
null
InChI=1S/C18H14N2O2/c1-13-5-7-14(8-6-13)12-19-15-3-2-4-16(11-15)20-17(21)9-10-18(20)22/h2-12H,1H3/b19-12+
AVYKVBKQCNDREV-XDHOZWIPSA-N
CC1=CC=C(\C=N\C2=CC=CC(=C2)N2C(=O)C=CC2=O)C=C1
C18H14N2O2
CC1=CC=C(C=NC2=CC=CC(=C2)N2C(=O)C=CC2=O)C=C1
null
1-{3-[(E)-[(4-methylphenyl)methylidene]amino]phenyl}-2,5-dihydro-1H-pyrrole-2,5-dione
null
null
null
InChI=1S/C23H27N5O4S/c1-4-6-11-27-14(3)20(22(29)30-5-2)17-12-15(7-9-18(17)27)31-13-16-8-10-19(32-16)21-25-26-23(33)28(21)24/h7-10,12H,4-6,11,13,24H2,1-3H3,(H,26,33)
AVYMAPVHEFAIDS-UHFFFAOYSA-N
CCCCN1C(=C(C2=C1C=CC(=C2)OCC3=CC=C(O3)C4=NNC(=S)N4N)C(=O)OCC)C
C23H27N5O4S
CCCCN1C(=C(C2=C1C=CC(=C2)OCC3=CC=C(O3)C4=NNC(=S)N4N)C(=O)OCC)C
ethyl 5-[[5-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)furan-2-yl]methoxy]-1-butyl-2-methylindole-3-carboxylate
ethyl 5-{[5-(4-amino-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl)furan-2-yl]methoxy}-1-butyl-2-methyl-1H-indole-3-carboxylate
{"alternativeParents":["CHEMONTID:0004197","CHEMONTID:0002497","CHEMONTID:0002554","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0002257","CHEMONTID:0003890","CHEMONTID:0000076","CHEMONTID:0004144","CHEMONTID:0000099","CHEMONTID:0001238","CHEMONTID:0004139","CHEMONTID:0004140","CHEMONTID:0004150","CHEMONTID:000394...
null
null
InChI=1S/C9H11NO3/c1-12-9(11)8-3-2-7(4-5-10)6-13-8/h4,8H,2-3,6H2,1H3
AVYMOJFBFVEVNW-UHFFFAOYSA-N
COC(=O)C1CCC(CO1)=CC#N
C9H11NO3
COC(=O)C1CCC(=CC#N)CO1
methyl 5-(cyanomethylidene)oxane-2-carboxylate
methyl 5-(cyanomethylidene)oxane-2-carboxylate
{"alternativeparents":["CHEMONTID:0002012","CHEMONTID:0003416","CHEMONTID:0004140","CHEMONTID:0000362","CHEMONTID:0001137","CHEMONTID:0001167","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0000086","directparent":"CHEMONTID:0000086","intermediatenodes":[],"kingdom":"CHEMONTID:0000000",...
{"cn":1,"jp":1,"us":1,"wo":2}
null
InChI=1S/C18H14BrF2N9O2S/c1-29-18(31)30(28-27-29)11-4-3-5-12(33-2)10(11)8-32-13-7-6-9(14(22-13)15(20)21)16-23-25-17(19)26-24-16/h3-7,15H,8H2,1-2H3
AVYNMHOBTFRNNI-UHFFFAOYSA-N
CSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CC=C(C2=NN=C(Br)N=N2)C(=N1)C(F)F
C18H14BrF2N9O2S
null
null
1-[2-({[5-(6-bromo-1,2,4,5-tetrazin-3-yl)-6-(difluoromethyl)pyridin-2-yl]oxy}methyl)-3-(methylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H29ClN2O4Si/c1-13(12-27(4,5)16-7-8-16)11-25-21-14(2)15-6-9-17(20)18(10-15)26-22-19(23)24-3/h6,9-10,13,16H,7-8,11-12H2,1-5H3,(H,22,23)
AVYOCMDWEFIULR-UHFFFAOYSA-N
COC(=O)NOC1=C(Cl)C=CC(=C1)C(C)=NOCC(C)C[Si](C)(C)C1CC1
C19H29ClN2O4Si
COC(=O)NOC1=C(Cl)C=CC(=C1)C(C)=NOCC(C)C[Si](C)(C)C1CC1
null
methyl N-[2-chloro-5-(1-{[3-(cyclopropyldimethylsilyl)-2-methylpropoxy]imino}ethyl)phenoxy]carbamate
null
null
null
InChI=1S/C63H45F3N2/c1-61(2)54-38-40(21-33-51(54)59-60(61)52-36-32-49(39-55(52)62(59,3)4)67(45-14-8-5-9-15-45)46-16-10-6-11-17-46)20-22-41-23-24-42-26-35-53-56(37-27-43-25-34-50(41)57(42)58(43)53)68(47-18-12-7-13-19-47)48-30-28-44(29-31-48)63(64,65)66/h5-19,21,23-39H,1-4H3
AVYYNMIYWWWOCC-UHFFFAOYSA-N
CC1(C)C2=CC(=CC=C2C2=C1C1=CC=C(C=C1C2(C)C)N(C1=CC=CC=C1)C1=CC=CC=C1)C#CC1=C2C=CC3=CC=C(N(C4=CC=CC=C4)C4=CC=C(C=C4)C(F)(F)F)C4=CC=C(C=C1)C2=C34
C63H45F3N2
null
null
6-{2-[13-(diphenylamino)-8,8,16,16-tetramethyltetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-1(9),2,4,6,10,12,14-heptaen-5-yl]ethynyl}-N-phenyl-N-[4-(trifluoromethyl)phenyl]pyren-1-amine
null
null
null
InChI=1S/C17H13F3N6O3/c1-10-4-3-5-13(26-16(27)25(2)23-24-26)11(10)9-29-15(17(18,19)20)22-12-6-7-28-14(12)8-21/h3-7H,9H2,1-2H3
AVYZQEDDJLHKNZ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC(=NC2=C(OC=C2)C#N)C(F)(F)F)C(C)=CC=C1
C17H13F3N6O3
null
null
[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl N-(2-cyanofuran-3-yl)-2,2,2-trifluoroethanimidate
null
null
null
InChI=1S/C28H35FN4O4/c1-37-26(34)16-21-8-2-3-10-24(21)31-28(36)32-25-17-30-12-11-23(25)27(35)33-13-5-7-20(18-33)14-19-6-4-9-22(29)15-19/h2-4,6,8-10,15,20,23,25,30H,5,7,11-14,16-18H2,1H3,(H2,31,32,36)
AVZBOURJOMSSDM-UHFFFAOYSA-N
COC(=O)CC1=C(NC(=O)NC2CNCCC2C(=O)N2CCCC(CC3=CC(F)=CC=C3)C2)C=CC=C1
C28H35FN4O4
null
null
methyl 2-(2-{[(4-{3-[(3-fluorophenyl)methyl]piperidine-1-carbonyl}piperidin-3-yl)carbamoyl]amino}phenyl)acetate
null
null
null
InChI=1S/C13H13ClN2O3/c1-2-16(13(18)8-17)12-7-11(19-15-12)9-3-5-10(14)6-4-9/h3-7,17H,2,8H2,1H3
AVZBZPPCVLQJKL-UHFFFAOYSA-N
CCN(C(=O)CO)C1=NOC(=C1)C1=CC=C(Cl)C=C1
C13H13ClN2O3
null
null
N-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-ethyl-2-hydroxyacetamide
null
null
null
InChI=1S/C12H13ClN4O2/c1-4-5-6-7-17-8-9(14-11(17)13)15(2)12(19)16(3)10(8)18/h4,7H2,1-3H3
AVZLAAMDQPJXCX-UHFFFAOYSA-N
CCC#CCN1C(Cl)=NC2=C1C(=O)N(C)C(=O)N2C
C12H13ClN4O2
CCC#CCN1C2=C(N=C1Cl)N(C(=O)N(C2=O)C)C
8-chloro-1,3-dimethyl-7-pent-2-ynylpurine-2,6-dione
8-chloro-1,3-dimethyl-7-(pent-2-yn-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
{"alternativeParents":["CHEMONTID:0001505","CHEMONTID:0000279","CHEMONTID:0000291","CHEMONTID:0002311","CHEMONTID:0001030","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:000415...
{"ca":1,"jp":5,"us":12}
null
InChI=1S/C53H82N10O12S/c1-10-31(7)44(51(72)56-28-43(66)57-37(53(74)75)21-22-76-9)63-52(73)45(32(8)11-2)62-50(71)40(26-33-15-13-12-14-16-33)60-48(69)39(24-30(5)6)59-49(70)41(27-42(55)65)61-47(68)38(23-29(3)4)58-46(67)36(54)25-34-17-19-35(64)20-18-34/h12-20,29-32,36-41,44-45,64H,10-11,21-28,54H2,1-9H3,(H2,55,65)(H,56,72)...
AVZLYBGMYKDNLM-FSIYKXIMSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCSC)C(O)=O
C53H82N10O12S
null
null
(2S)-2-{2-[(2S,3S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido]-3-carbamoylpropanamido]-4-methylpentanamido]-3-phenylpropanamido]-3-methylpentanamido]-3-methylpentanamido]acetamido}-4-(methylsulfanyl)butanoic acid
null
null
null
InChI=1S/C20H26Cl2N4O5/c1-5-14(26-31-13(2)3)8-16-18(20(22)25-24-19(16)21)17-7-6-15(9-23-17)30-12-29-11-28-10-27-4/h6-7,9,13H,5,8,10-12H2,1-4H3
AVZMZSLNOTXJBP-UHFFFAOYSA-N
CCC(CC1=C(Cl)N=NC(Cl)=C1C1=CC=C(OCOCOCOC)C=N1)=NOC(C)C
C20H26Cl2N4O5
null
null
{1-[3,6-dichloro-5-(5-{[(methoxymethoxy)methoxy]methoxy}pyridin-2-yl)pyridazin-4-yl]butan-2-ylidene}(propan-2-yloxy)amine
null
null
null
InChI=1S/C17H13F6N3O7/c1-7(27)31-12-11(15(29)26(2)25-14(12)30-3)13(28)24-8-4-5-9(32-16(18,19)20)10(6-8)33-17(21,22)23/h4-6H,1-3H3,(H,24,28)
AVZPVMYDIVXHLA-UHFFFAOYSA-N
COC1=NN(C)C(=O)C(C(=O)NC2=CC(OC(F)(F)F)=C(OC(F)(F)F)C=C2)=C1OC(C)=O
C17H13F6N3O7
null
null
5-{[3,4-bis(trifluoromethoxy)phenyl]carbamoyl}-3-methoxy-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C30H30N6O7S/c1-20(29(38)39)33-44(41,42)36-15-13-35(14-16-36)24-8-5-21(6-9-24)3-4-22-11-12-31-25(17-22)28(37)32-19-23-7-10-26-27(18-23)43-30(40)34(26)2/h5-12,17-18,20,33H,13-16,19H2,1-2H3,(H,32,37)(H,38,39)/t20-/m0/s1
AVZSUSZTOZDNQA-FQEVSTJZSA-N
C[C@H](N[S](=O)(=O)N1CCN(CC1)C1=CC=C(C=C1)C#CC1=CC=NC(=C1)C(=O)NCC1=CC=C2N(C)C(=O)OC2=C1)C(O)=O
C30H30N6O7S
CC(NS(=O)(=O)N1CCN(CC1)C1=CC=C(C=C1)C#CC1=CC=NC(=C1)C(=O)NCC1=CC=C2N(C)C(=O)OC2=C1)C(O)=O
null
(2S)-2-{[(4-{4-[2-(2-{[(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)methyl]carbamoyl}pyridin-4-yl)ethynyl]phenyl}piperazin-1-yl)sulfonyl]amino}propanoic acid
null
null
null
InChI=1S/C33H31N3O2/c1-5-36(6-2)24-18-19-27(22(3)21-24)33(31-26(32(37)38-33)16-12-20-34-31)29-25-15-10-11-17-28(25)35(4)30(29)23-13-8-7-9-14-23/h7-21H,5-6H2,1-4H3
AVZUGRLBFIYUCP-UHFFFAOYSA-N
CCN(CC)C1=CC(=C(C=C1)C2(C3=C(C=CC=N3)C(=O)O2)C4=C(N(C5=CC=CC=C54)C)C6=CC=CC=C6)C
C33H31N3O2
CCN(CC)C1=CC(=C(C=C1)C2(C3=C(C=CC=N3)C(=O)O2)C4=C(N(C5=CC=CC=C54)C)C6=CC=CC=C6)C
7-[4-(diethylamino)-2-methylphenyl]-7-(1-methyl-2-phenylindol-3-yl)furo[3,4-b]pyridin-5-one
7-[4-(diethylamino)-2-methylphenyl]-7-(1-methyl-2-phenyl-1H-indol-3-yl)-5H,7H-furo[3,4-b]pyridin-5-one
{"alternativeParents":["CHEMONTID:0002334","CHEMONTID:0004196","CHEMONTID:0004197","CHEMONTID:0002414","CHEMONTID:0003964","CHEMONTID:0003901","CHEMONTID:0000284","CHEMONTID:0002809","CHEMONTID:0004144","CHEMONTID:0000347","CHEMONTID:0000050","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:000415...
{"ep":2,"jp":19,"us":1}
null
InChI=1S/C31H30N4O/c1-30(2,3)19-11-13-23-25(17-19)36-26-18-20(31(4,5)6)12-14-24(26)35(23)27-21-9-7-15-32-28(21)34-29-22(27)10-8-16-33-29/h7-18H,1-6H3
AVZYJCVUCWNOEA-UHFFFAOYSA-N
CC(C)(C)C1=CC2=C(C=C1)N(C3=C(O2)C=C(C=C3)C(C)(C)C)C4=C5C=CC=NC5=NC6=C4C=CC=N6
C31H30N4O
CC(C)(C)C1=CC2=C(C=C1)N(C3=C(O2)C=C(C=C3)C(C)(C)C)C4=C5C=CC=NC5=NC6=C4C=CC=N6
3,7-ditert-butyl-10-pyrido[2,3-b][1,8]naphthyridin-5-ylphenoxazine
3,7-di-tert-butyl-10-{pyrido[2,3-b]1,8-naphthyridin-5-yl}-10H-phenoxazine
null
null
null
InChI=1S/C21H27IN2O3/c1-6-24(20-8-7-15(11-23-20)21(25)26)18-10-19(27-12-13(2)3)16(14(4)5)9-17(18)22/h7-11,13-14H,6,12H2,1-5H3,(H,25,26)
AVZYQNYVLRBBIW-UHFFFAOYSA-N
CCN(C1=CC=C(C=N1)C(O)=O)C1=CC(OCC(C)C)=C(C=C1I)C(C)C
C21H27IN2O3
null
null
6-{ethyl[2-iodo-5-(2-methylpropoxy)-4-(propan-2-yl)phenyl]amino}pyridine-3-carboxylic acid
null
null
null
InChI=1S/C29H35FN8O/c1-20(39)38-11-9-23(16-37-10-3-5-22(15-37)12-21-4-2-6-24(30)13-21)28(17-38)36-29(32-18-31)35-25-7-8-26-27(14-25)34-19-33-26/h2,4,6-8,13-14,19,22-23,28H,3,5,9-12,15-17H2,1H3,(H,33,34)(H2,32,35,36)
AVZZNWFEEBUOOK-UHFFFAOYSA-N
CC(=O)N1CCC(CN2CCCC(CC3=CC(F)=CC=C3)C2)C(C1)N=C(NC#N)NC1=CC=C2N=CNC2=C1
C29H35FN8O
null
null
N''-[1-acetyl-4-({3-[(3-fluorophenyl)methyl]piperidin-1-yl}methyl)piperidin-3-yl]-N'-(1H-1,3-benzodiazol-6-yl)-N-cyanoguanidine
null
null
null
InChI=1S/C18H16N2O5/c1-24-11-3-4-12-9(6-11)5-10-8-20-13(16(10)19-12)7-14(21)15(17(20)22)18(23)25-2/h3-6,13,21H,7-8H2,1-2H3
AWADJGSCLHUFEW-UHFFFAOYSA-N
COC(=O)C1=C(O)CC2N(CC3=CC4=CC(OC)=CC=C4N=C23)C1=O
C18H16N2O5
COC1=CC2=CC3=C(C4CC(=C(C(=O)N4C3)C(=O)OC)O)N=C2C=C1
methyl 7-hydroxy-2-methoxy-9-oxo-6,11-dihydro-5bH-indolizino[1,2-b]quinoline-8-carboxylate
methyl 7-hydroxy-2-methoxy-9-oxo-5bH,6H,9H,11H-indolizino[1,2-b]quinoline-8-carboxylate
null
null
null
InChI=1S/C11H14N4O5/c1-8(20-2)3-4-12-13-9-5-10(14(16)17)7-11(6-9)15(18)19/h4-8,13H,3H2,1-2H3
AWADLODEAINTOD-UHFFFAOYSA-N
COC(C)CC=NNC1=CC(=CC(=C1)[N](=O)=O)[N](=O)=O
C11H14N4O5
null
null
1-(3,5-dinitrophenyl)-2-(3-methoxybutylidene)hydrazine
null
null
null
InChI=1S/C28H24F4N10S/c29-20-12-18(41-10-9-34-23(41)13-35-17-4-2-5-17)7-8-21(20)40-14-22-24(36-15-40)25(28(30,31)32)39-42(22)19-6-1-3-16(11-19)26-37-38-27(33)43-26/h1,3,6-12,15,17,35H,2,4-5,13-14H2,(H2,33,38)
AWADMRONYPJLDO-UHFFFAOYSA-N
NC1=NN=C(S1)C1=CC=CC(=C1)N1N=C(C2=C1CN(C=N2)C1=C(F)C=C(C=C1)N1C=CN=C1CNC1CCC1)C(F)(F)F
C28H24F4N10S
NC1=NN=C(S1)C1=CC=CC(=C1)N1N=C(C2=C1CN(C=N2)C1=C(F)C=C(C=C1)N1C=CN=C1CNC1CCC1)C(F)(F)F
null
5-{3-[6-(4-{2-[(cyclobutylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-3-(trifluoromethyl)-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-1-yl]phenyl}-1,3,4-thiadiazol-2-amine
null
null
null
InChI=1S/C22H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23-21(19-24)20-25-22/h21,24H,2-20H2,1H3
AWAFXFJIESEEMX-UHFFFAOYSA-N
CCCCCCCCCCCCCCCCCCC1=NC(CO)CO1
C22H43NO2
CCCCCCCCCCCCCCCCCCC1=NC(CO)CO1
(2-octadecyl-4,5-dihydro-1,3-oxazol-4-yl)methanol
(2-octadecyl-4,5-dihydro-1,3-oxazol-4-yl)methanol
{"alternativeParents":["CHEMONTID:0000499","CHEMONTID:0003633","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000286","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000084","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic heteromonocyclic...
{"ca":1,"de":1,"ep":2,"jp":4,"us":4}
null
InChI=1S/C13H14N4O2/c1-9(18)15-12-11(8-14-2)13(19)17(16-12)10-6-4-3-5-7-10/h3-8,14H,1-2H3,(H,15,16,18)
AWAGJGOUACTLAZ-UHFFFAOYSA-N
CNC=C1C(NC(C)=O)=NN(C1=O)C1=CC=CC=C1
C13H14N4O2
null
null
N-{4-[(methylamino)methylidene]-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-3-yl}acetamide
null
null
null
InChI=1S/C28H40N2.ClH.Cu/c1-18(2)23-12-10-13-24(19(3)4)27(23)29-16-22(9)30(17-29)28-25(20(5)6)14-11-15-26(28)21(7)8;;/h10-15,18-22H,16H2,1-9H3;1H;/q;;+1/p-1
AWALVTHIYBXCOQ-UHFFFAOYSA-M
CC(C)C1=CC=CC(C(C)C)=C1N1CC(C)N(C1=[Cu]Cl)C1=C(C=CC=C1C(C)C)C(C)C |c:5,10,24,26,t:3,22,(9.06,,;8.27,1.32,;6.73,1.29,;9.01,2.67,;10.51,2.29,;11.58,3.4,;11.15,4.88,;9.66,5.26,;9.23,6.74,;7.74,7.11,;10.3,7.84,;8.59,4.15,;7.09,4.52,;6.44,3.12,;4.91,3.31,;3.86,2.19,;4.62,4.82,;5.97,5.57,;6.15,7.1,;6.34,8.63,;3.08,4.82,;2.31...
C28H40ClCuN2
null
null
{1,3-bis[2,6-bis(propan-2-yl)phenyl]-4-methylimidazolidin-2-ylidene}(chloro)copper
null
null
null
InChI=1S/C32H31F6N3O5/c1-5-6-16-45-41-28(20(2)39-46-19-23-10-7-8-13-26(23)29(40-44-4)30(42)43-3)22-14-15-25(27(18-22)32(36,37)38)21-11-9-12-24(17-21)31(33,34)35/h7-15,17-18H,5-6,16,19H2,1-4H3/b39-20+,40-29+,41-28-
AWAMEQMONPDNSO-NGBKLEIQSA-N
CCCCO\N=C(\C(\C)=N\OCC1=C(C=CC=C1)C(=N/OC)\C(=O)OC)/C1=CC(=C(C=C1)C1=CC(=CC=C1)C(F)(F)F)C(F)(F)F
C32H31F6N3O5
CCCCON=C(C(C)=NOCC1=C(C=CC=C1)C(=NOC)C(=O)OC)C1=CC(=C(C=C1)C1=CC(=CC=C1)C(F)(F)F)C(F)(F)F
null
methyl (2E)-2-{2-[(3E,5E)-5-[2,3'-bis(trifluoromethyl)-[1,1'-biphenyl]-4-yl]-4-methyl-2,7-dioxa-3,6-diazaundeca-3,5-dien-1-yl]phenyl}-2-(methoxyimino)acetate
null
null
null
InChI=1S/C31H17BN3.2C14H11N2.Ir/c1-2-10-20-19(9-1)21-12-7-14-24-29(21)30-22(20)13-8-18-28(30)34-26-16-5-3-11-23(26)31-33-25-15-4-6-17-27(25)35(31)32(24)34;2*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;/h1-10,12-18H;2*2-7,9-10H,1H3;/q-1;2*-3;+7
AWANEMFLBRPZAQ-UHFFFAOYSA-N
C1=2C=CC=[C-]3[Ir+7]45(=[C--]6N(C)C7=CC=CC=C7N6C6=CC=CC=[C-]46)(=[C--]4N(C)C6=CC=CC=C6N4C4=CC=CC=[C-]54)[N]4=C(N(B5N1C1=CC=CC6=C1C1=C(C7=CC=CC=C67)C=CC=C51)C1=CC=CC=C41)C=23
C59H39BIrN7
null
null
10',10''-dimethyl-10λ⁵-spiro[3,10λ⁵,18-triaza-2-bora-36-iridadecacyclo[17.14.2.1¹⁰,¹³.0²,¹⁸.0³,¹¹.0⁴,⁹.0¹²,¹⁷.0²³,³⁵.0²⁴,²⁹.0³⁰,³⁴]hexatriacontane-36,8':9,8''-bis([1,10]diaza-[8]iridatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁶]hexadecane)]-1(33),2',2'',4,4',4'',6,6',6'',8,9'(36),9''(36),10,11',11'',12(17),13,13',13'',15,15',15'',19,2...
null
null
null
InChI=1S/C28H32N4O5/c1-18-10-13-26(23-8-4-3-7-22(18)23)37-27-9-5-6-19-16-20(14-15-28(19,27)2)29-30-24-12-11-21(31(33)34)17-25(24)32(35)36/h10-13,16-17,27,30H,3-9,14-15H2,1-2H3
AWAUKVMPTFXEIC-UHFFFAOYSA-N
CC1=C2CCCCC2=C(OC2CCCC3=CC(CCC23C)=NNC2=C(C=C(C=C2)[N](=O)=O)[N](=O)=O)C=C1
C28H32N4O5
null
null
1-{4a-methyl-5-[(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ylidene}-2-(2,4-dinitrophenyl)hydrazine
null
null
null
InChI=1S/C26H33ClFNOS2/c1-7-18(3)22(8-2)32-24(16-17-31-23-15-11-12-19(27)25(23)28)29-20-13-9-10-14-21(20)30-26(4,5)6/h9-18,22H,7-8H2,1-6H3/b17-16+,29-24?
AWBCCZGAQZAWJV-JZHVDDJVSA-N
CCC(C)C(CC)SC(\C=C\SC1=C(F)C(Cl)=CC=C1)=NC1=C(OC(C)(C)C)C=CC=C1
C26H33ClFNOS2
null
null
(2E)-N-[2-(tert-butoxy)phenyl]-3-[(3-chloro-2-fluorophenyl)sulfanyl]-1-[(4-methylhexan-3-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C15H6ClF8N5O/c16-11-5-27-29(28-11)9-1-7(14(19,20)21)8(15(22,23)24)2-10(9)30-13-25-3-6(4-26-13)12(17)18/h1-5,12H
AWBPDOJOCYCJCG-UHFFFAOYSA-N
FC(F)C1=CN=C(OC2=C(C=C(C(=C2)C(F)(F)F)C(F)(F)F)N2N=CC(Cl)=N2)N=C1
C15H6ClF8N5O
null
null
2-[2-(4-chloro-2H-1,2,3-triazol-2-yl)-4,5-bis(trifluoromethyl)phenoxy]-5-(difluoromethyl)pyrimidine
null
null
null
InChI=1S/C22H19ClF2N4O4/c1-12-7-14(13-8-20(21(24)25)32-10-13)16(23)9-19(12)33-11-15-17(5-4-6-18(15)31-3)29-22(30)28(2)26-27-29/h4-10,21H,11H2,1-3H3
AWBQXOBJNKVMNK-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(C2=COC(=C2)C(F)F)C(Cl)=C1
C22H19ClF2N4O4
null
null
1-[2-({5-chloro-4-[5-(difluoromethyl)furan-3-yl]-2-methylphenoxy}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H21ClN2O5/c1-5-9-24-20(25)17(18(19(22)23-24)29-21(26)28-4)14-8-6-7-13-15(14)10-12(2)11-16(13)27-3/h6-8,10-11H,5,9H2,1-4H3
AWBRHPGGQKJGON-UHFFFAOYSA-N
CCCN1N=C(Cl)C(OC(=O)OC)=C(C1=O)C1=CC=CC2=C1C=C(C)C=C2OC
C21H21ClN2O5
null
null
3-chloro-5-(5-methoxy-7-methylnaphthalen-1-yl)-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C23H36N2O5/c1-7-28-20(26)23(5,6)12-17-29-19-11-9-8-10-18(19)24-13-15-25(16-14-24)21(27)30-22(2,3)4/h8-11H,7,12-17H2,1-6H3
AWBSAXQLCNUUOQ-UHFFFAOYSA-N
CCOC(=O)C(C)(C)CCOC1=CC=CC=C1N2CCN(CC2)C(=O)OC(C)(C)C
C23H36N2O5
CCOC(=O)C(C)(C)CCOC1=CC=CC=C1N2CCN(CC2)C(=O)OC(C)(C)C
tert-butyl 4-[2-(4-ethoxy-3,3-dimethyl-4-oxobutoxy)phenyl]piperazine-1-carboxylate
tert-butyl 4-[2-(4-ethoxy-3,3-dimethyl-4-oxobutoxy)phenyl]piperazine-1-carboxylate
{"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0002410","CHEMONTID:0004670","CHEMONTID:0004742","CHEMONTID:0003901","CHEMONTID:0000284","CHEMONTID:0000324","CHEMONTID:0000128","CHEMONTID:0001162","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
{"ep":1,"us":1,"wo":2}
null
InChI=1S/2Al.2Na.O4Si.6H2O/c;;;;1-5(2,3)4;;;;;;/h;;;;;6*1H2/q2*+3;2*+1;-4;;;;;;/p-4
AWBSMFMXJWESLK-UHFFFAOYSA-J
[Na+].[Na+].[H+].[H+].[O-][Si]([O-])([O-][Al+3]([OH-])([OH-])[OH-])[O-][Al+3]([OH-])([OH-])[OH-]
Al2H8Na2O10Si
null
null
disodium dihydrogen O1-[dioxido({[trioxidoalumanetris(ylium)yl]oxido})silyl]alumanetris(ylium)tetrakis(olate)
null
null
null
InChI=1S/C22H24N4O3/c1-13-4-5-16(10-19(13)24-23-15(3)27)22-14(2)12-26(25-22)17-6-7-21-18(11-17)20(28)8-9-29-21/h4-7,10-11,14,24H,8-9,12H2,1-3H3,(H,23,27)
AWBUYRHSKYVQFZ-UHFFFAOYSA-N
CC1CN(N=C1C1=CC(NNC(C)=O)=C(C)C=C1)C1=CC=C2OCCC(=O)C2=C1
C22H24N4O3
null
null
N'-{2-methyl-5-[4-methyl-1-(4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenyl}acetohydrazide
null
null
null
InChI=1S/C39H59N11O16/c1-16(2)30(49-28(55)14-43-32(58)21(40)11-26(41)53)38(64)50-31(17(3)4)37(63)47-22(10-19-6-8-20(52)9-7-19)33(59)45-23(12-27(42)54)34(60)46-24(13-29(56)57)35(61)48-25(15-51)36(62)44-18(5)39(65)66/h6-9,16-18,21-25,30-31,51-52H,10-15,40H2,1-5H3,(H2,41,53)(H2,42,54)(H,43,58)(H,44,62)(H,45,59)(H,46,60)(H...
AWBXDAHQDGDYRY-QZTFGZEDSA-N
CC(C)[C@H](NC(=O)CNC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(O)=O
C39H59N11O16
null
null
(3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-amino-3-carbamoylpropanamido]acetamido}-3-methylbutanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-carbamoylpropanamido]-3-{[(1S)-1-{[(1S)-1-carboxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}propanoic acid
null
null
null
InChI=1S/C20H34N2O/c1-19(2,3)14-21-11-12-22(15-20(4,5)6)18(21)16-9-8-10-17(13-16)23-7/h8-10,13,18H,11-12,14-15H2,1-7H3
AWCBDCXBKLWBFB-UHFFFAOYSA-N
COC1=CC=CC(=C1)C1N(CC(C)(C)C)CCN1CC(C)(C)C
C20H34N2O
COC1=CC=CC(=C1)C1N(CC(C)(C)C)CCN1CC(C)(C)C
null
1,3-bis(2,2-dimethylpropyl)-2-(3-methoxyphenyl)imidazolidine
null
null
null
InChI=1S/C25H25F3O3S/c1-6-14-13-16(15-7-10-17(11-8-15)32-25(26,27)28)9-12-18(14)19-20(29)23(2,3)22(31)24(4,5)21(19)30/h7-13,29H,6H2,1-5H3
AWCFCZINEFFQBP-UHFFFAOYSA-N
CCC1=C(C=CC(=C1)C1=CC=C(SC(F)(F)F)C=C1)C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O
C25H25F3O3S
null
null
4-{3-ethyl-4'-[(trifluoromethyl)sulfanyl]-[1,1'-biphenyl]-4-yl}-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
null
null
null
InChI=1S/C23H28N4O8S/c1-35-18-4-6-19(7-5-18)36(33,34)27-12-9-16(23(30)31)13-15(20(27)22(29)26-32)8-11-25-21(28)17-3-2-10-24-14-17/h2-7,10,14-16,20,32H,8-9,11-13H2,1H3,(H,25,28)(H,26,29)(H,30,31)
AWCGWLFSCHFZAI-UHFFFAOYSA-N
COC1=CC=C(C=C1)[S](=O)(=O)N1CCC(CC(CCNC(=O)C2=CN=CC=C2)C1C(=O)NO)C(O)=O
C23H28N4O8S
null
null
7-(hydroxycarbamoyl)-1-(4-methoxybenzenesulfonyl)-6-{2-[(pyridin-3-yl)formamido]ethyl}azepane-4-carboxylic acid
null
null
null
InChI=1S/C20H25F3O3S/c1-4-5-9-14-12-15(17(14)27-3)13-26-18(24)19(25-2,20(21,22)23)16-10-7-6-8-11-16/h6-8,10-11,15H,4-5,9,12-13H2,1-3H3/t15-,19-/m1/s1
AWCHEXJHGMCREU-DNVCBOLYSA-N
CCCCC1=C(SC)[C@@H](COC(=O)[C@](OC)(C2=CC=CC=C2)C(F)(F)F)C1
C20H25F3O3S
CCCCC1=C(SC)C(COC(=O)C(OC)(C2=CC=CC=C2)C(F)(F)F)C1
null
[(1R)-3-butyl-2-(methylsulfanyl)cyclobut-2-en-1-yl]methyl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
null
null
null
InChI=1S/C24H14ClF3N4O3S/c25-18(22(34)35)9-13-1-3-14(4-2-13)21(33)32-23-31-20(11-36-23)15-5-6-17(24(26,27)28)16(10-15)19-7-8-29-12-30-19/h1-12H,(H,34,35)(H,31,32,33)
AWCJOEBYOKAYBE-UHFFFAOYSA-N
OC(=O)C(Cl)=CC1=CC=C(C=C1)C(=O)NC1=NC(=CS1)C1=CC(C2=NC=NC=C2)=C(C=C1)C(F)(F)F
C24H14ClF3N4O3S
null
null
2-chloro-3-[4-({4-[3-(pyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl}carbamoyl)phenyl]prop-2-enoic acid
null
null
null
InChI=1S/C27H30N4O3.C7H6O2.Cu.Ni.H2O/c32-24-10-4-1-7-21(24)19-28-13-15-30-17-18-31(27(30)23-9-3-6-12-26(23)34)16-14-29-20-22-8-2-5-11-25(22)33;8-5-6-3-1-2-4-7(6)9;;;/h1-12,19-20,27,32-34H,13-18H2;1-5,9H;;;1H2/q;;2*+2;/p-4
AWCKVPJKDFFIDX-UHFFFAOYSA-J
O.C1C[N]23CC[N]45CC[N]6=CC7=CC=CC=C7[O-][Ni++]4646[O]=CC7=CC=CC=C7[O-]4[Cu++]22([O-]C4=CC=CC=C4C=[N]12)[O-]6C1=CC=CC=C1C35 |c:12,14,21,25,27,37,39,50,52,t:8,10,23,35,42,48,(13.97,,;4.95,16.43,;7.69,16.81,;10.1,13.83,;11.25,12.49,;14.95,12.49,;16.16,14.07,;18.51,15.9,;22.21,15.71,;22.93,13.78,;25.33,12.34,;25.62,9.36,;2...
C34H34CuN4NiO6
null
null
null
null
null
null
InChI=1S/C28H39NS2/c1-7-10-13-22(5)23(6)31-28(29-26-14-11-12-21(4)17-26)15-16-30-27-19-24(8-2)18-25(9-3)20-27/h11-12,14-20,22-23H,7-10,13H2,1-6H3/b16-15+,29-28?
AWCLAGQVHIRDEI-LMBKIFAISA-N
CCCCC(C)C(C)SC(\C=C\SC1=CC(CC)=CC(CC)=C1)=NC1=CC(C)=CC=C1
C28H39NS2
null
null
(2E)-3-[(3,5-diethylphenyl)sulfanyl]-1-[(3-methylheptan-2-yl)sulfanyl]-N-(3-methylphenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C12H9ClN2/c13-11-7-9-6-5-8-3-1-2-4-10(8)12(9)15-14-11/h1-4,7H,5-6H2
AWCLLRQTVFHVBY-UHFFFAOYSA-N
ClC1=NN=C2C(CCC3=CC=CC=C23)=C1
C12H9ClN2
C1CC2=CC(=NN=C2C3=CC=CC=C31)Cl
3-chloro-5,6-dihydrobenzo[h]cinnoline
3-chloro-5H,6H-benzo[h]cinnoline
null
{"se":1,"ch":1,"jp":1,"cn":2,"ep":4,"gb":1,"fr":1,"ca":4,"nl":1,"us":8}
null
InChI=1S/C25H32N6OS.3ClH/c1-32-21-9-5-8-20(16-21)18-31-12-10-30(11-13-31)14-15-33-25-28-23(26)22(24(27)29-25)17-19-6-3-2-4-7-19;;;/h2-9,16H,10-15,17-18H2,1H3,(H4,26,27,28,29);3*1H
AWCSKZMGPGOPDY-UHFFFAOYSA-N
COC1=CC=CC(CN2CCN(CCSC3=NC(N)=C(CC4=CC=CC=C4)C(N)=N3)CC2)=C1.Cl.Cl.Cl
C25H35Cl3N6OS
null
null
5-benzyl-2-[(2-{4-[(3-methoxyphenyl)methyl]piperazin-1-yl}ethyl)sulfanyl]pyrimidine-4,6-diamine trihydrochloride
null
null
null
InChI=1S/C29H31F3N8O2/c1-4-25(41)35-24-15-21(29(30,31)32)6-5-19(24)17-40-18-20-16-33-27(36-26(20)38(3)28(40)42)34-22-7-9-23(10-8-22)39-13-11-37(2)12-14-39/h4-10,15-16H,1,11-14,17-18H2,2-3H3,(H,35,41)(H,33,34,36)
AWCUZBBPXGAGMZ-UHFFFAOYSA-N
CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C4CN(C(=O)N(C4=N3)C)CC5=C(C=C(C=C5)C(F)(F)F)NC(=O)C=C
C29H31F3N8O2
CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C4CN(C(=O)N(C4=N3)C)CC5=C(C=C(C=C5)C(F)(F)F)NC(=O)C=C
N-[2-[[1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]methyl]-5-(trifluoromethyl)phenyl]prop-2-enamide
N-{2-[(1-methyl-7-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-1H,2H,3H,4H-pyrimido[4,5-d][1,3]diazin-3-yl)methyl]-5-(trifluoromethyl)phenyl}prop-2-enamide
null
null
null
InChI=1S/C18H23N3S/c1-13-9-11-15(12-10-13)18(2,3)19-17-21-20-16(22-17)14-7-5-4-6-8-14/h4-9,15H,10-12H2,1-3H3,(H,19,21)/t15-/m0/s1
AWCXEEFCSNEACW-HNNXBMFYSA-N
CC1=CC[C@@H](CC1)C(C)(C)NC1=NN=C(S1)C1=CC=CC=C1
C18H23N3S
CC1=CCC(CC1)C(C)(C)NC1=NN=C(S1)C1=CC=CC=C1
null
N-{2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl}-5-phenyl-1,3,4-thiadiazol-2-amine
null
null
null
InChI=1S/C19H24N2O3S/c1-19(2,3)24-18(23)21-10-7-14(8-11-21)25-15-4-5-16-13(12-15)6-9-20-17(16)22/h4-6,9,12,14H,7-8,10-11H2,1-3H3,(H,20,22)
AWCZUJHQXXAXQB-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCC(CC1)SC2=CC3=C(C=C2)C(=O)NC=C3
C19H24N2O3S
CC(C)(C)OC(=O)N1CCC(CC1)SC2=CC3=C(C=C2)C(=O)NC=C3
tert-butyl 4-[(1-oxo-2H-isoquinolin-6-yl)sulfanyl]piperidine-1-carboxylate
tert-butyl 4-[(1-oxo-1,2-dihydroisoquinolin-6-yl)sulfanyl]piperidine-1-carboxylate
null
{"ca":2,"jp":3,"us":2}
null
InChI=1S/C19H16F3N3O2/c20-19(21,22)10-5-6-15(16(27)7-10)17-13-3-1-2-4-14(13)18(25-24-17)23-11-8-12(26)9-11/h1-7,11-12,26-27H,8-9H2,(H,23,25)/t11-,12+
AWDDFBOENTVMAP-TXEJJXNPSA-N
O[C@H]1C[C@H](C1)NC1=NN=C(C2=C(O)C=C(C=C2)C(F)(F)F)C2=C1C=CC=C2
C19H16F3N3O2
OC1CC(C1)NC1=NN=C(C2=C(O)C=C(C=C2)C(F)(F)F)C2=C1C=CC=C2
null
2-(4-{[(1s,3s)-3-hydroxycyclobutyl]amino}phthalazin-1-yl)-5-(trifluoromethyl)phenol
null
null
null
InChI=1S/C33H39FN8O4/c1-3-6-25(7-4-2)41(33-27(42(43)44)8-5-15-35-33)17-16-40-21-26(23-11-14-28-29(20-23)46-19-18-45-28)30(32-36-38-39-37-32)31(40)22-9-12-24(34)13-10-22/h5,8-15,20,25-26,30-31H,3-4,6-7,16-19,21H2,1-2H3,(H,36,37,38,39)/t26-,30-,31+/m1/s1
AWDIDIVUAGLNTN-KPNCYPGSSA-N
CCCC(CCC)N(CCN1C[C@@H]([C@H]([C@@H]1C1=CC=C(F)C=C1)C1=NN=NN1)C1=CC=C2OCCOC2=C1)C1=C(C=CC=N1)[N](=O)=O
C33H39FN8O4
null
null
N-{2-[(2R,3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluorophenyl)-3-(1H-1,2,3,4-tetrazol-5-yl)pyrrolidin-1-yl]ethyl}-N-(heptan-4-yl)-3-nitropyridin-2-amine
null
null
null
InChI=1S/C20H16ClF3N6O4S2/c1-10-7-11(8-15(25-10)36(3,32)33)16-17(20(22,23)24)35-18(26-16)34-9-12-13(21)5-4-6-14(12)30-19(31)29(2)27-28-30/h4-8H,9H2,1-3H3
AWDIVJXBLPLNFR-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(=C(S2)C(F)(F)F)C2=CC(C)=NC(=C2)[S](C)(=O)=O)C(Cl)=CC=C1
C20H16ClF3N6O4S2
null
null
1-[3-chloro-2-({[4-(2-methanesulfonyl-6-methylpyridin-4-yl)-5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C13H7BrCl2N4O/c14-8-6-17-13(18-7-8)21-11-2-1-9(15)5-10(11)20-4-3-12(16)19-20/h1-7H
AWDRSDJXRDZSBO-UHFFFAOYSA-N
ClC1=NN(C=C1)C1=C(OC2=NC=C(Br)C=N2)C=CC(Cl)=C1
C13H7BrCl2N4O
null
null
5-bromo-2-[4-chloro-2-(3-chloro-1H-pyrazol-1-yl)phenoxy]pyrimidine
null
null
null
InChI=1S/C38H60O/c1-3-5-7-9-11-13-15-17-19-33-20-22-34(23-21-33)35-24-26-36(27-25-35)37-28-30-38(31-29-37)39-32-18-16-14-12-10-8-6-4-2/h24-31,33-34H,3-23,32H2,1-2H3/t33-,34-
AWDSTHKZLJECGT-AQOCXMLWSA-N
CCCCCCCCCCOC1=CC=C(C=C1)C1=CC=C(C=C1)[C@H]1CC[C@H](CCCCCCCCCC)CC1
C38H60O
null
null
4-(decyloxy)-4'-[(1s,4r)-4-decylcyclohexyl]-1,1'-biphenyl
null
null
null
InChI=1S/C21H19F4N5O2S/c1-29-20(31)30(28-27-29)16-5-3-4-14(19(22)23)15(16)11-32-26-10-12-6-7-17(33-2)18-13(12)8-9-21(18,24)25/h3-7,10,19H,8-9,11H2,1-2H3
AWDUBBIXWGSTAJ-UHFFFAOYSA-N
CSC1=C2C(CCC2(F)F)=C(C=NOCC2=C(C=CC=C2C(F)F)N2N=NN(C)C2=O)C=C1
C21H19F4N5O2S
null
null
1-(2-{[({[1,1-difluoro-7-(methylsulfanyl)-2,3-dihydro-1H-inden-4-yl]methylidene}amino)oxy]methyl}-3-(difluoromethyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C32H29ClF6N8O6/c1-6-18(7-2)27(49)51-28(26(48)46(5)45(3)4)52-30(50)42-24-20(14-13-17-11-9-8-10-12-17)22(23-41-29(53-44-23)32(37,38)39)43-47(24)25-21(33)15-19(16-40-25)31(34,35)36/h8-12,15-16,18,28H,6-7H2,1-5H3,(H,42,50)
AWDUEVSDQIKIJM-UHFFFAOYSA-N
CCC(CC)C(=O)OC(OC(=O)NC1=C(C#CC2=CC=CC=C2)C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C1=NOC(=N1)C(F)(F)F)C(=O)N(C)N(C)C
C32H29ClF6N8O6
null
null
[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(2-phenylethynyl)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-pyrazol-5-yl}carbamoyl)oxy](N,N',N'-trimethylhydrazinecarbonyl)methyl 2-ethylbutanoate
null
null
null
InChI=1S/C31H20N2O2/c1-4-12-21(13-5-1)31-32-29-25(33(22-14-6-2-7-15-22)23-16-8-3-9-17-23)20-27-28(30(29)35-31)24-18-10-11-19-26(24)34-27/h1-20H
AWDYRZWKRJWUKU-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=C1C=C(N(C1=CC=CC=C1)C1=CC=CC=C1)C1=C2OC(=N1)C1=CC=CC=C1
C31H20N2O2
O1C2=CC=CC=C2C2=C1C=C(N(C1=CC=CC=C1)C1=CC=CC=C1)C1=C2OC(=N1)C1=CC=CC=C1
null
N,N,4-triphenyl-3,10-dioxa-5-azatetracyclo[7.7.0.0²,⁶.0¹¹,¹⁶]hexadeca-1(9),2(6),4,7,11,13,15-heptaen-7-amine
null
null
null
InChI=1S/C22H19ClF2N2/c1-22(2,3)15-4-5-17(19(23)12-15)21(25)20(24)16-8-11-27-13-18(16)14-6-9-26-10-7-14/h4-13H,1-3H3
AWECTCZFOMCRHW-UHFFFAOYSA-N
CC(C)(C)C1=CC(Cl)=C(C=C1)C(F)=C(F)C1=CC=NC=C1C1=CC=NC=C1
C22H19ClF2N2
null
null
4-[2-(4-tert-butyl-2-chlorophenyl)-1,2-difluoroethenyl]-3,4'-bipyridine
null
null
null
InChI=1S/C33H29NO6S/c1-20-12-18-24(19-13-20)41(36,37)34-29-25-9-5-6-11-27(25)39-31(29)28(22-14-16-23(38-4)17-15-22)33(3)26-10-7-8-21(2)30(26)40-32(33)35/h5-19,28,34H,1-4H3/t28-,33-/m0/s1
AWEFIJZDDHURDK-UVMMSNCQSA-N
COC1=CC=C(C=C1)[C@@H](C1=C(N[S](=O)(=O)C2=CC=C(C)C=C2)C2=CC=CC=C2O1)[C@@]1(C)C(=O)OC2=C(C)C=CC=C12
C33H29NO6S
null
null
N-{2-[(R)-[(3R)-3,7-dimethyl-2-oxo-2,3-dihydro-1-benzofuran-3-yl](4-methoxyphenyl)methyl]-1-benzofuran-3-yl}-4-methylbenzene-1-sulfonamide
null
null
null
InChI=1S/C37H43NO4/c1-3-35(30-15-8-5-9-16-30)37(39,32-17-12-18-34(27-32)42-36-19-10-11-25-41-36)31-20-22-33(23-21-31)40-26-24-38(2)28-29-13-6-4-7-14-29/h4-9,12-18,20-23,27,35-36,39H,3,10-11,19,24-26,28H2,1-2H3
AWEKCFJBOAZKJQ-UHFFFAOYSA-N
CCC(C1=CC=CC=C1)C(O)(C1=CC=C(OCCN(C)CC2=CC=CC=C2)C=C1)C1=CC(OC2CCCCO2)=CC=C1
C37H43NO4
CCC(C1=CC=CC=C1)C(O)(C1=CC=C(OCCN(C)CC2=CC=CC=C2)C=C1)C1=CC(OC2CCCCO2)=CC=C1
null
1-(4-{2-[benzyl(methyl)amino]ethoxy}phenyl)-1-[3-(oxan-2-yloxy)phenyl]-2-phenylbutan-1-ol
null
null
null
InChI=1S/C7H6BrN2O.BF4/c1-11-7-4-5(8)2-3-6(7)10-9;2-1(3,4)5/h2-4H,1H3;/q+1;-1
AWEMGHWFRNTDQC-UHFFFAOYSA-N
[F-][B+3]([F-])([F-])[F-].COC1=C(C=CC(Br)=C1)[N+]#N
C7H6BBrF4N2O
[B-](F)(F)(F)F.COC1=C(C=CC(=C1)Br)[N+]#N
4-bromo-2-methoxybenzenediazonium;tetrafluoroborate
4-bromo-2-methoxybenzene-1-diazonium; [tris(λ²-fluoranidyl)-λ¹-boranetriiumyl]-λ²-fluoranide
{"alternativeparents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0004605","CHEMONTID:0000138","CHEMONTID:0001098","CHEMONTID:0000128","CHEMONTID:0001029","CHEMONTID:0003998","CHEMONTID:0001515","CHEMONTID:0004150","CHEMONTID:0003609"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0003999","intermediate...
null
null
InChI=1S/C23H18ClF9N2O4S/c1-40(38,39)11-18(36)34-10-12-2-3-16(9-17(12)24)35-5-4-20(19(35)37,23(31,32)33)13-6-14(21(25,26)27)8-15(7-13)22(28,29)30/h2-3,6-9H,4-5,10-11H2,1H3,(H,34,36)
AWENRJPGOZVYGQ-UHFFFAOYSA-N
C[S](=O)(=O)CC(=O)NCC1=C(Cl)C=C(C=C1)N1CCC(C1=O)(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(F)(F)F
C23H18ClF9N2O4S
null
null
N-[(4-{3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl}-2-chlorophenyl)methyl]-2-methanesulfonylacetamide
null
null
null
InChI=1S/C18H15P.C5H5.CO.Br.Fe/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-5-3-1;1-2;;/h1-15H;1-5H;;;/q;-1;;-1;+2
AWERYTVHXCHUNG-UHFFFAOYSA-N
[CH]12=[CH]3[CH-]4[CH]5=[CH]1[Fe++]2345([P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)(C#[O])[Br-] |c:0,3,14,16,21,23,28,30,t:12,19,26,(2.53,9.7,;,11.18,;4.01,13.5,;8.01,11.18,;5.48,9.7,;4.01,5.91,;6.46,4.49,;7.69,5.2,;7.69,6.74,;9.02,7.51,;10.35,6.74,;10.35,5.2,;9.02,4.43,;6.46,3.08,;5.12,2.31,;5.12,.77,;6.46,,;7.79,.77,;7...
C24H20BrFeOP
[CH]12=[CH]3[CH-]4[CH]5=[CH]1[Fe++]2345([P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)(C#[O])[Br-]
null
null
null
null
null
InChI=1S/C25H36N4.C10H14.2Cl.Ru/c1-5-28(6-2)24-13-9-22(10-14-24)19-26-17-18-27(21-26)20-23-11-15-25(16-12-23)29(7-3)8-4;1-8(2)10-6-4-9(3)5-7-10;;;/h9-16H,5-8,17-20H2,1-4H3;4-8H,1-3H3;;;/q-2;;2*-1;+4
AWEWBZHYXRHNMQ-UHFFFAOYSA-N
[Cl-][Ru+4]12345([Cl-])([C]6(=[CH]1[CH]2=[C]3([CH]4=[CH]56)C(C)C)C)=[C--]1N(CC2=CC=C(C=C2)N(CC)CC)CCN1CC1=CC=C(C=C1)N(CC)CC |c:11,24,26,41,43,t:22,39,(6.29,8.93,;8.74,10.35,;8.74,7.51,;1.38,21.11,;5.91,23.75,;11.2,23.75,;15.73,21.11,;11.2,18.47,;5.91,18.47,;16.96,21.82,;18.18,21.11,;16.96,23.24,;,21.43,;11.2,8.93,;12.6...
C35H50Cl2N4Ru
null
null
null
null
null
null
InChI=1S/C23H33Cl2N3O3/c1-23(2,3)14-27-7-6-19(21(29)26-31)20(13-27)22(30)28-8-4-15(5-9-28)16-10-17(24)12-18(25)11-16/h10-12,15,19-20,31H,4-9,13-14H2,1-3H3,(H,26,29)/t19-,20-/m0/s1
AWEXCINUODYYCX-PMACEKPBSA-N
CC(C)(C)CN1CC[C@@H]([C@H](C1)C(=O)N1CCC(CC1)C1=CC(Cl)=CC(Cl)=C1)C(=O)NO
C23H33Cl2N3O3
null
null
(3R,4S)-3-[4-(3,5-dichlorophenyl)piperidine-1-carbonyl]-1-(2,2-dimethylpropyl)-N-hydroxypiperidine-4-carboxamide
null
null
null
InChI=1S/C19H26N2O2/c1-12-5-6-14(11-13(12)2)15-7-10-20-17(22)16(15)18(23)21-19(3)8-4-9-19/h5-6,11,15-16H,4,7-10H2,1-3H3,(H,20,22)(H,21,23)
AWEXGLQRGHFFJT-UHFFFAOYSA-N
CC1=C(C)C=C(C=C1)C1CCNC(=O)C1C(=O)NC1(C)CCC1
C19H26N2O2
null
null
4-(3,4-dimethylphenyl)-N-(1-methylcyclobutyl)-2-oxopiperidine-3-carboxamide
null
null
null
InChI=1S/C22H35NO2/c1-21-11-4-3-5-15(21)6-7-16-17-8-9-19(20(25)23-13-14-24)22(17,2)12-10-18(16)21/h9,15-18,24H,3-8,10-14H2,1-2H3,(H,23,25)/t15-,16+,17+,18+,21+,22+/m1/s1
AWEXZCTZEJOTDI-FMHACRAZSA-N
[H][C@@]12CC=C(C(=O)NCCO)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CCCC[C@]12C
C22H35NO2
null
null
(3aS,3bR,5aR,9aS,9bS,11aS)-N-(2-hydroxyethyl)-9a,11a-dimethyl-3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1-carboxamide
null
null
null
InChI=1S/C5H8N/c6-5-3-1-2-4-5/h1,6H,2-4H2/q+1
AWFFYXLBJZRTMK-UHFFFAOYSA-N
N=C1CC[CH+]C1
C5H8N
null
null
3-iminocyclopentan-1-ylium
null
null
null
InChI=1S/C22H39BrO4Si2/c1-10-25-20(24)19(17-11-13-18(23)14-12-17)21(26-15-16-28(5,6)7)27-29(8,9)22(2,3)4/h11-14,19,21H,10,15-16H2,1-9H3/t19-,21+/m1/s1
AWFGISMWLIUQDT-LMPOMZQGSA-N
CCOC(=O)[C@H]([C@@H](OCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)C1=CC=C(Br)C=C1
C22H39BrO4Si2
null
null
ethyl (2S,3S)-2-(4-bromophenyl)-3-[(tert-butyldimethylsilyl)oxy]-3-[2-(trimethylsilyl)ethoxy]propanoate
null
null
null
InChI=1S/C33H33N3O3/c1-16(2)13-34-22-10-7-20-26-28(22)25-19(31(34)37)8-11-23-29(25)27-21(33(39)35(23)14-17(3)4)9-12-24(30(26)27)36(32(20)38)15-18(5)6/h7-12,16-18H,13-15H2,1-6H3
AWFIJIDCFBARSW-UHFFFAOYSA-N
CC(C)CN1C2=C3C4=C(C=C2)C(=O)N(C5=C4C6=C(C=C5)C(=O)N(C7=C6C3=C(C1=O)C=C7)CC(C)C)CC(C)C
C33H33N3O3
CC(C)CN1C2=C3C4=C(C=C2)C(=O)N(C5=C4C6=C(C=C5)C(=O)N(C7=C6C3=C(C1=O)C=C7)CC(C)C)CC(C)C
2,8,14-tris(2-methylpropyl)-2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1(22),4(21),5,7(20),10(19),11,13(18),16,23-nonaene-3,9,15-trione
2,8,14-tris(2-methylpropyl)-2,8,14-triazaheptacyclo[14.6.2.0⁴,²¹.0⁷,²⁰.0¹⁰,¹⁹.0¹³,¹⁸.0¹⁷,²²]tetracosa-1(23),4,6,10,12,16(24),17,19,21-nonaene-3,9,15-trione
null
null
null
InChI=1S/C19H15ClF2N2O3/c1-8-5-11-15(12(20)7-14(22)16(11)13(21)6-8)17-18(27-10(3)25)9(2)23-24(4)19(17)26/h5-7H,1-4H3
AWFKPTYHUOLKGK-UHFFFAOYSA-N
CN1N=C(C)C(OC(C)=O)=C(C1=O)C1=C(Cl)C=C(F)C2=C1C=C(C)C=C2F
C19H15ClF2N2O3
null
null
5-(2-chloro-4,5-difluoro-7-methylnaphthalen-1-yl)-1,3-dimethyl-6-oxo-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C10H11NO2/c1-13-9-4-2-3-8(7-9)10(12)11-5-6-11/h2-4,7H,5-6H2,1H3
AWFKVFCAPUIGPT-UHFFFAOYSA-N
COC1=CC=CC(=C1)C(=O)N2CC2
C10H11NO2
COC1=CC=CC(=C1)C(=O)N2CC2
aziridin-1-yl-(3-methoxyphenyl)methanone
1-(3-methoxybenzoyl)aziridine
null
null
null
InChI=1S/C19H24N4O5/c1-5-15(17(22-26-4)18-20-11-12-27-18)21-28-13-14-9-7-8-10-16(14)23(6-2)19(24)25-3/h7-12H,5-6,13H2,1-4H3/b21-15+,22-17-
AWFLOUHMCRUZKK-JMGJLQEMSA-N
CCN(C(=O)OC)C1=C(CO\N=C(/CC)\C(=N\OC)\C2=NC=CO2)C=CC=C1
C19H24N4O5
null
null
methyl N-ethyl-N-{2-[(3E,5Z)-4-ethyl-5-(1,3-oxazol-2-yl)-2,7-dioxa-3,6-diazaocta-3,5-dien-1-yl]phenyl}carbamate
null
null
null
InChI=1S/2C4H6O2.C2H8N2/c2*1-2-3-4(5)6;3-1-2-4/h2*2-3H,1H3,(H,5,6);1-4H2
AWFMNNGPJOVETG-UHFFFAOYSA-N
CC=CC(O)=O.CC=CC(O)=O.NCCN
C10H20N2O4
null
null
bis(but-2-enoic acid); ethane-1,2-diamine
null
null
null
InChI=1S/C19H26N8O3/c1-11-10-29-4-3-27(11)18-25-15(12-8-22-17(20)23-9-12)7-16(26-18)30-14-5-13(6-14)24-19(28)21-2/h7-9,11,13-14H,3-6,10H2,1-2H3,(H2,20,22,23)(H2,21,24,28)/t11-,13-,14-/m0/s1
AWFNZEWOVQCMPK-UBHSHLNASA-N
CNC(=O)N[C@H]1C[C@@H](C1)OC1=CC(=NC(=N1)N1CCOC[C@@H]1C)C1=CN=C(N)N=C1
C19H26N8O3
CNC(=O)NC1CC(C1)OC1=CC(=NC(=N1)N1CCOCC1C)C1=CN=C(N)N=C1
null
3-methyl-1-[(1r,3r)-3-({2-[(3S)-3-methylmorpholin-4-yl]-[4,5'-bipyrimidin]-2'-yl}oxy)cyclobutyl]urea
null
null
null
InChI=1S/C12H8N4O3/c17-12-9-5-10(15-11(9)13-6-14-12)7-1-3-8(4-2-7)16(18)19/h1-6H,(H2,13,14,15,17)
AWFOZCHHTUUXAI-UHFFFAOYSA-N
C1=CC(=CC=C1C2=CC3=C(N2)N=CNC3=O)[N+](=O)[O-]
C12H8N4O3
C1=CC(=CC=C1C2=CC3=C(N2)N=CNC3=O)[N+](=O)[O-]
6-(4-nitrophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
6-(4-nitrophenyl)-1H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004415","CHEMONTID:0000036","CHEMONTID:0004612","CHEMONTID:0000291","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003610","CHEMONTID:0003865","CHEMONTID:000...
{"de":3,"no":1,"in":1,"jp":6,"wo":5,"cn":2,"ep":6,"ca":3,"us":5}
null
InChI=1S/C26H26F6N2O2/c1-3-20-15(2)24(36-22(35)10-11-33)23(17-8-9-17)21(34-20)7-5-4-6-16-12-18(25(27,28)29)14-19(13-16)26(30,31)32/h12-14,17H,3-10H2,1-2H3
AWFQJFQQMZIFLA-UHFFFAOYSA-N
CCC1=NC(CCCCC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)=C(C2CC2)C(OC(=O)CC#N)=C1C
C26H26F6N2O2
null
null
2-{4-[3,5-bis(trifluoromethyl)phenyl]butyl}-3-cyclopropyl-6-ethyl-5-methylpyridin-4-yl 2-cyanoacetate
null
null
null
InChI=1S/C16H11ClF4N2O2/c1-3-23-14(24)9(6-22-15(23)16(19,20)21)12-8-4-7(2)25-13(8)10(17)5-11(12)18/h4-6H,3H2,1-2H3
AWFUGWFMZUYCJZ-UHFFFAOYSA-N
CCN1C(=O)C(=CN=C1C(F)(F)F)C1=C2C=C(C)OC2=C(Cl)C=C1F
C16H11ClF4N2O2
null
null
5-(7-chloro-5-fluoro-2-methyl-1-benzofuran-4-yl)-3-ethyl-2-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C23H21N3O3/c1-29-20-9-7-17(8-10-20)15-21(26-22(27)19-5-3-2-4-6-19)23(28)25-16-18-11-13-24-14-12-18/h2-15H,16H2,1H3,(H,25,28)(H,26,27)
AWGAQAPSWVUNQJ-UHFFFAOYSA-N
COC1=CC=C(C=C(NC(=O)C2=CC=CC=C2)C(=O)NCC2=CC=NC=C2)C=C1
C23H21N3O3
COC1=CC=C(C=C(NC(=O)C2=CC=CC=C2)C(=O)NCC2=CC=NC=C2)C=C1
N-[1-(4-methoxyphenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide
3-(4-methoxyphenyl)-2-(phenylformamido)-N-[(pyridin-4-yl)methyl]prop-2-enamide
{"alternativeParents":["CHEMONTID:0001189","CHEMONTID:0002309","CHEMONTID:0002810","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000321","CHEMONTID:0000128","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0001831","CHEMONTID:0004150","CHEMONTID:000394...
null
null
InChI=1S/C22H12F8N6O/c23-19(24)17-13(2-1-4-33-17)20(37)34-5-3-12-6-11(7-31)18(16(8-32)35-12)36-9-14(21(25,26)27)15(10-36)22(28,29)30/h1-2,4,6,9-10,19H,3,5H2,(H,34,37)
AWGFPBHWCJMLSC-UHFFFAOYSA-N
FC(F)C1=C(C=CC=N1)C(=O)NCCC1=NC(C#N)=C(N2C=C(C(=C2)C(F)(F)F)C(F)(F)F)C(=C1)C#N
C22H12F8N6O
null
null
N-(2-{5-[3,4-bis(trifluoromethyl)-1H-pyrrol-1-yl]-4,6-dicyanopyridin-2-yl}ethyl)-2-(difluoromethyl)pyridine-3-carboxamide
null
null
null
InChI=1S/C29H34F7NS2/c1-5-6-8-20(2)11-12-22(4)39-26(37-24-10-7-9-21(3)19-24)17-18-38-25-15-13-23(14-16-25)27(30,31)28(32,33)29(34,35)36/h7,9-10,13-20,22H,5-6,8,11-12H2,1-4H3/b18-17+,37-26?
AWGGBOPNAJSFTF-RKCFYKSRSA-N
CCCCC(C)CCC(C)SC(\C=C\SC1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)F)=NC1=CC(C)=CC=C1
C29H34F7NS2
null
null
(2E)-3-{[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]sulfanyl}-1-[(5-methylnonan-2-yl)sulfanyl]-N-(3-methylphenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C22H23F2N/c1-2-3-4-10-15-25-16-19(18-13-8-9-14-20(18)25)21(22(23)24)17-11-6-5-7-12-17/h5-9,11-14,16H,2-4,10,15H2,1H3
AWGHDKHXPCFMKW-UHFFFAOYSA-N
CCCCCCN1C=C(C2=CC=CC=C21)C(=C(F)F)C3=CC=CC=C3
C22H23F2N
CCCCCCN1C=C(C2=CC=CC=C21)C(=C(F)F)C3=CC=CC=C3
3-(2,2-difluoro-1-phenylethenyl)-1-hexylindole
3-(2,2-difluoro-1-phenylethenyl)-1-hexyl-1H-indole
null
null
null
InChI=1S/C17H20F3N3O4/c1-4-8-25-10-23(3)16(24)26-11(2)12-6-5-7-13(9-12)14-21-15(27-22-14)17(18,19)20/h5-7,9,11H,4,8,10H2,1-3H3
AWGJBYKYLLGGQC-UHFFFAOYSA-N
CCCOCN(C)C(=O)OC(C)C1=CC=CC(=C1)C1=NOC(=N1)C(F)(F)F
C17H20F3N3O4
null
null
1-{3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}ethyl N-methyl-N-(propoxymethyl)carbamate
null
null
null
InChI=1S/C22H15BrF9N3O/c1-11(33-19(36)13-4-2-3-5-14(13)20(24,25)26)8-12-6-7-17(18(23)34-12)35-9-15(21(27,28)29)16(10-35)22(30,31)32/h2-7,9-11H,8H2,1H3,(H,33,36)
AWGJPMYWQSSAOL-UHFFFAOYSA-N
CC(CC1=NC(Br)=C(C=C1)N1C=C(C(=C1)C(F)(F)F)C(F)(F)F)NC(=O)C1=C(C=CC=C1)C(F)(F)F
C22H15BrF9N3O
null
null
N-(1-{5-[3,4-bis(trifluoromethyl)-1H-pyrrol-1-yl]-6-bromopyridin-2-yl}propan-2-yl)-2-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C18H11Cl2F3N2O4/c19-12-6-10(25(28)29)3-4-11(12)14(16(26)8-1-2-8)17(27)15-13(20)5-9(7-24-15)18(21,22)23/h3-8,14H,1-2H2
AWGKVNGZQSKABR-UHFFFAOYSA-N
FC(F)(F)C1=CC(Cl)=C(N=C1)C(=O)C(C(=O)C1CC1)C1=C(Cl)C=C(C=C1)[N](=O)=O
C18H11Cl2F3N2O4
null
null
2-(2-chloro-4-nitrophenyl)-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-cyclopropylpropane-1,3-dione
null
null
null
InChI=1S/C28H30N2O6/c1-34-20-11-9-19(10-12-20)17-36-28(33)26-21(23-8-5-15-35-23)13-14-22-25(27(32)30(22)26)29-24(31)16-18-6-3-2-4-7-18/h2-4,6-7,9-12,22-23,25H,5,8,13-17H2,1H3,(H,29,31)/t22-,23-,25+/m1/s1
AWGLDBXGOXLHPZ-OYRHQHFDSA-N
[H][C@]12CCC([C@H]3CCCO3)=C(N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C(=O)OCC1=CC=C(OC)C=C1
C28H30N2O6
[H]C12CCC(C3CCCO3)=C(N1C(=O)C2NC(=O)CC1=CC=CC=C1)C(=O)OCC1=CC=C(OC)C=C1
null
(4-methoxyphenyl)methyl (6R,7S)-8-oxo-3-[(2R)-oxolan-2-yl]-7-(2-phenylacetamido)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
null
null
null
InChI=1S/C22H23ClN2O3/c1-22(2,3)28-21(27)19(11-14-7-5-4-6-8-14)25-20(26)18-13-15-12-16(23)9-10-17(15)24-18/h4-10,12-13,19,24H,11H2,1-3H3,(H,25,26)/t19-/m0/s1
AWGLQGSBRCDQCZ-IBGZPJMESA-N
CC(C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=CC3=C(N2)C=CC(=C3)Cl
C22H23ClN2O3
CC(C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C2=CC3=C(N2)C=CC(=C3)Cl
tert-butyl (2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoate
tert-butyl (2S)-2-[(5-chloro-1H-indol-2-yl)formamido]-3-phenylpropanoate
{"alternativeParents":["CHEMONTID:0000394","CHEMONTID:0001189","CHEMONTID:0002014","CHEMONTID:0000188","CHEMONTID:0002497","CHEMONTID:0002556","CHEMONTID:0004817","CHEMONTID:0000324","CHEMONTID:0002257","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:000413...
{"ep":2,"fi":1,"no":1,"us":2}
null
InChI=1S/C17H15N5O2/c18-17(24)20-19-10-13-11-22(14-4-2-1-3-5-14)21-16(13)12-6-8-15(23)9-7-12/h1-11,23H,(H3,18,20,24)
AWGRDZBLDWSKQD-UHFFFAOYSA-N
NC(=O)NN=CC1=CN(N=C1C1=CC=C(O)C=C1)C1=CC=CC=C1
C17H15N5O2
null
null
({[3-(4-hydroxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methylidene}amino)urea
null
null
null
InChI=1S/C30H42N4O5/c1-19(2)16-25(30(38)39-5)33-29(37)26(20(3)4)34-28(36)24(18-22-14-10-7-11-15-22)32-27(35)23(31)17-21-12-8-6-9-13-21/h6-15,19-20,23-26H,16-18,31H2,1-5H3,(H,32,35)(H,33,37)(H,34,36)/t23-,24-,25-,26-/m0/s1
AWGUWOSYKULWOE-CQJMVLFOSA-N
COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC1=CC=CC=C1)C(C)C
C30H42N4O5
null
null
methyl (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-phenylpropanamido]-3-methylbutanamido]-4-methylpentanoate
null
null
null
InChI=1S/C18H16FN3O2/c1-10(12-3-5-13(6-4-12)18(23)24)20-17-15-8-7-14(19)9-16(15)21-11(2)22-17/h3-10H,1-2H3,(H,23,24)(H,20,21,22)/t10-/m0/s1
AWGXFIHFAOYZTA-JTQLQIEISA-N
CC1=NC2=C(C=CC(=C2)F)C(=N1)N[C@@H](C)C3=CC=C(C=C3)C(=O)O
C18H16FN3O2
CC1=NC2=C(C=CC(=C2)F)C(=N1)NC(C)C3=CC=C(C=C3)C(=O)O
4-[(1S)-1-[(7-fluoro-2-methylquinazolin-4-yl)amino]ethyl]benzoic acid
4-[(1S)-1-[(7-fluoro-2-methylquinazolin-4-yl)amino]ethyl]benzoic acid
null
null
null
InChI=1S/C24H24ClNO4.ClH/c1-3-29-23(14-24(27)28)18-7-9-19(10-8-18)30-15-17-6-11-22(25)21(13-17)20-5-4-12-26-16(20)2;/h4-13,23H,3,14-15H2,1-2H3,(H,27,28);1H/t23-;/m0./s1
AWHDRBKGNJWKQV-BQAIUKQQSA-N
CCO[C@@H](CC(=O)O)C1=CC=C(C=C1)OCC2=CC(=C(C=C2)Cl)C3=C(N=CC=C3)C.Cl
C24H25Cl2NO4
CCOC(CC(=O)O)C1=CC=C(C=C1)OCC2=CC(=C(C=C2)Cl)C3=C(N=CC=C3)C.Cl
(3S)-3-[4-[[4-chloro-3-(2-methylpyridin-3-yl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid;hydrochloride
(3S)-3-(4-{[4-chloro-3-(2-methylpyridin-3-yl)phenyl]methoxy}phenyl)-3-ethoxypropanoic acid hydrochloride
null
{"jp":1}
null
InChI=1S/C21H18Cl2F9N3O5S/c1-4-41(38)15-16(21(30,31)32)34-35(14-11(22)6-10(7-12(14)23)20(27,28)29)17(15)33-18(37)40-9(3)39-13(36)5-8(2)19(24,25)26/h6-9H,4-5H2,1-3H3,(H,33,37)
AWHJHDYMNNPWQO-UHFFFAOYSA-N
CC[S](=O)C1=C(NC(=O)OC(C)OC(=O)CC(C)C(F)(F)F)N(N=C1C(F)(F)F)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F
C21H18Cl2F9N3O5S
null
null
1-[({1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(ethanesulfinyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl}carbamoyl)oxy]ethyl 4,4,4-trifluoro-3-methylbutanoate
null
null
null
InChI=1S/C23H28N8O2S/c1-33-17-5-4-10-29(14-17)23-27-26-21(34-23)25-22(32)28-11-8-16(9-12-28)31-19-7-3-2-6-18(19)30-15-24-13-20(30)31/h2-3,6-7,13,15-17H,4-5,8-12,14H2,1H3,(H,25,26,32)/t17-/m1/s1
AWHOOCDDSQLPNZ-QGZVFWFLSA-N
CO[C@@H]1CCCN(C1)C1=NN=C(NC(=O)N2CCC(CC2)N2C3=CN=CN3C3=CC=CC=C23)S1
C23H28N8O2S
COC1CCCN(C1)C1=NN=C(NC(=O)N2CCC(CC2)N2C3=CN=CN3C3=CC=CC=C23)S1
null
N-{5-[(3R)-3-methoxypiperidin-1-yl]-1,3,4-thiadiazol-2-yl}-4-{2,4,7-triazatricyclo[6.4.0.0²,⁶]dodeca-1(12),3,5,8,10-pentaen-7-yl}piperidine-1-carboxamide
null
null
null