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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/C22H15Cl2F3N4O2S/c23-13-6-7-15(16(24)12-13)19-17(31-21(29-19)34-20(30-31)22(25,26)27)8-9-18(32)28-10-11-33-14-4-2-1-3-5-14/h1-9,12H,10-11H2,(H,28,32)/b9-8+
ASDXEWPGUXMNKG-CMDGGOBGSA-N
FC(F)(F)C1=NN2C(S1)=NC(=C2\C=C\C(=O)NCCOC1=CC=CC=C1)C1=C(Cl)C=C(Cl)C=C1
C22H15Cl2F3N4O2S
FC(F)(F)C1=NN2C(S1)=NC(=C2C=CC(=O)NCCOC1=CC=CC=C1)C1=C(Cl)C=C(Cl)C=C1
null
(2E)-3-[6-(2,4-dichlorophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-(2-phenoxyethyl)prop-2-enamide
null
null
null
InChI=1S/C34H34N6O4/c41-31-35(25-13-5-1-6-14-25)32(42)38-28-18-10-4-12-20-30-24-23-29(19-11-3-9-17-27(21-22-28)37(31)38)39-33(43)36(34(44)40(30)39)26-15-7-2-8-16-26/h1-18,27-30H,19-24H2/b11-3+,12-4+,17-9-,18-10-
ASEANMSZQOWOMN-CLJFCMTLSA-N
O=C1N2C3CCC(C\C=C\C=C/C4CCC(\C=C/C=C/C3)N3N4C(=O)N(C3=O)C3=CC=CC=C3)N2C(=O)N1C1=CC=CC=C1
C34H34N6O4
O=C1N2C3CCC(CC=CC=CC4CCC(C=CC=CC3)N3N4C(=O)N(C3=O)C3=CC=CC=C3)N2C(=O)N1C1=CC=CC=C1
null
(2Z,4E,15E,17Z)-10,22-diphenyl-8,10,12,20,22,24-hexaazapentacyclo[17.5.2.2⁷,¹³.0⁸,¹².0²⁰,²⁴]octacosa-2,4,15,17-tetraene-9,11,21,23-tetrone
null
null
null
InChI=1S/C14H10Cl4N4O2/c15-9-3-1-7(5-11(9)17)19-13(21-23)14(22-24)20-8-2-4-10(16)12(18)6-8/h1-6,23-24H,(H,19,21)(H,20,22)
ASEBHGOHFBPSGO-UHFFFAOYSA-N
C1=CC(=C(C=C1N=C(C(=NC2=CC(=C(C=C2)Cl)Cl)NO)NO)Cl)Cl
C14H10Cl4N4O2
C1=CC(=C(C=C1N=C(C(=NC2=CC(=C(C=C2)Cl)Cl)NO)NO)Cl)Cl
1-N',2-N'-bis(3,4-dichlorophenyl)-1-N,2-N-dihydroxyethanediimidamide
N',N'-bis(3,4-dichlorophenyl)-N1,N2-dihydroxyethanebis(imidamide)
null
null
null
InChI=1S/C17H15ClNO5PS/c1-10-5-4-6-14(18)15(10)19-16(20)12-8-7-11(9-13(12)17(19)21)24-25(26,22-2)23-3/h4-9H,1-3H3
ASEDIKYTZQZBBG-UHFFFAOYSA-N
CO[P](=S)(OC)OC1=CC=C2C(=O)N(C(=O)C2=C1)C1=C(C)C=CC=C1Cl
C17H15ClNO5PS
null
null
O-2-(2-chloro-6-methylphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl O,O-dimethyl phosphorothioate
null
null
null
InChI=1S/C78H108N20O31/c1-38(2)23-47(92-71(121)48(24-41-12-16-43(100)17-13-41)93-75(125)52(29-65(113)114)96-74(124)51(28-64(111)112)90-62(108)36-86-68(118)45(11-7-8-22-79)88-60(106)34-82-57(103)31-80)70(120)91-46(20-21-63(109)110)69(119)85-32-58(104)83-33-59(105)87-39(3)67(117)84-35-61(107)89-50(27-56(81)102)73(123)95-...
ASEIFTSVXNONFB-NIHWBAMYSA-N
CC(C)C[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CN)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=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](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
C78H108N20O31
CC(C)CC(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CC(O)=O)NC(=O)C(CC(O)=O)NC(=O)CNC(=O)C(CCCCN)NC(=O)CNC(=O)CN)C(=O)NC(CCC(O)=O)C(=O)NCC(=O)NCC(=O)NC(C)C(=O)NCC(=O)NC(CC(N)=O)C(=O)NC(CC(O)=O)C(=O)NC(CO)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(O)=O
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-6-amino-2-[2-(2-aminoacetamido)acetamido]hexanamido]acetamido}-3-carboxypropanamido]-3-carboxypropanamido]-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido]-4-({[({[(1S)-1-[({[(1S)-2-carbamoyl-1-{[(1S)-2-carboxy-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-phenylethyl]carbam...
null
null
null
InChI=1S/C14H10.2C6H15O3P.4CO.2Co/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;2*1-4-7-10(8-5-2)9-6-3;4*1-2;;/h1-10H;2*4-6H2,1-3H3;;;;;;/q;;;;;;;;+1
ASEKOFQDNRBNIO-UHFFFAOYSA-N
CCO[P](OCC)(OCC)[Co]12(C#[O])(C#[O])[C]3(C4=CC=CC=C4)#[C]1(C1=CC=CC=C1)[Co+]23(C#[O])(C#[O])[P](OCC)(OCC)OCC |c:18,20,27,29,t:16,25,(.19,1.42,;1.42,2.13,;2.65,1.42,;3.88,2.13,;5.11,1.42,;6.34,2.13,;7.57,1.42,;3.88,.71,;2.65,,;1.42,.71,;3.88,4.97,;1.42,3.55,;,3.55,;1.42,6.4,;,6.4,;5.5,5.9,;7.13,6.34,;8.47,5.56,;9.8,6.33...
C30H40Co2O10P2
CCO[P](OCC)(OCC)[Co]12(C#[O])(C#[O])[C]3(C4=CC=CC=C4)#[C]1(C1=CC=CC=C1)[Co+]23(C#[O])(C#[O])[P](OCC)(OCC)OCC
null
null
null
null
null
InChI=1S/C21H25F3N4O3S/c1-2-32(30,31)28-12-9-18-16(13-28)19(26-25-18)20(29)27-10-7-14(8-11-27)15-5-3-4-6-17(15)21(22,23)24/h3-6,14H,2,7-13H2,1H3,(H,25,26)
ASEMRWDXMFTJQI-UHFFFAOYSA-N
CCS(=O)(=O)N1CCC2=C(C1)C(=NN2)C(=O)N3CCC(CC3)C4=CC=CC=C4C(F)(F)F
C21H25F3N4O3S
CCS(=O)(=O)N1CCC2=C(C1)C(=NN2)C(=O)N3CCC(CC3)C4=CC=CC=C4C(F)(F)F
(5-ethylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
1-[5-(ethanesulfonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-[2-(trifluoromethyl)phenyl]piperidine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0000335","CHEMONTID:0004207","CHEMONTID:0004817","CHEMONTID:0001585","CHEMONTID:0004439","CHEMONTID:0001664","CHEMONTID:0001157","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001517","CHEMONTID:000...
{"us":1}
null
InChI=1S/C11H8O4S/c1-14-11(13)9-4-3-8(15-9)10-5-2-7(6-12)16-10/h2-6H,1H3
ASEOIWDHMJJVIF-UHFFFAOYSA-N
COC(=O)C1=CC=C(O1)C2=CC=C(S2)C=O
C11H8O4S
COC(=O)C1=CC=C(O1)C2=CC=C(S2)C=O
methyl 5-(5-formylthiophen-2-yl)furan-2-carboxylate
methyl 5-(5-formylthiophen-2-yl)furan-2-carboxylate
{"alternativeParents":["CHEMONTID:0003213","CHEMONTID:0003481","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004805","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass...
null
null
InChI=1S/C19H30N2O/c1-15(2)18(13-22-19(3,4)5)20-14-21-11-10-16-8-6-7-9-17(16)12-21/h6-9,14-15,18H,10-13H2,1-5H3/b20-14+/t18-/m1/s1/i12D/t12-,18-
ASEYHTUZQYKJGO-XTXTZUKZSA-N
[2H][C@H]1N(CCC2=CC=CC=C12)\C=N\[C@H](COC(C)(C)C)C(C)C
C19H30N2O
[2H]C1N(CCC2=CC=CC=C12)C=NC(COC(C)(C)C)C(C)C
null
(E)-[(2S)-1-(tert-butoxy)-3-methylbutan-2-yl]({[(1R)-1,2,3,4-tetrahydro(1-²H₁)isoquinolin-2-yl]methylidene})amine
null
null
null
InChI=1S/C29H37IOSi/c1-24(23-25-15-8-5-9-16-25)28(21-14-22-30)31-32(29(2,3)4,26-17-10-6-11-18-26)27-19-12-7-13-20-27/h5-13,15-20,24,28H,14,21-23H2,1-4H3/t24-,28-/m1/s1
ASFFLSSOLWBLDF-UFHPHHKVSA-N
C[C@H](CC1=CC=CC=C1)[C@@H](CCCI)O[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C
C29H37IOSi
CC(CC1=CC=CC=C1)C(CCCI)O[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C
tert-butyl-[(2R,3R)-6-iodo-2-methyl-1-phenylhexan-3-yl]oxy-diphenylsilane
tert-butyl({[(2R,3R)-6-iodo-2-methyl-1-phenylhexan-3-yl]oxy})diphenylsilane
null
null
null
InChI=1S/C66H87N15O21S/c1-33(73-60(95)46(23-37-11-7-5-8-12-37)77-63(98)50(31-83)80-64(99)49(30-82)79-57(92)35(3)72-58(93)43(67)32-103)55(90)69-28-52(88)71-34(2)56(91)75-47(27-51(68)87)61(96)76-44(24-39-15-19-41(85)20-16-39)59(94)70-29-53(89)74-45(25-40-17-21-42(86)22-18-40)62(97)81-54(36(4)84)65(100)78-48(66(101)102)26...
ASFHIBGOIJCGSU-XXYGKMEDSA-N
C[C@@H](O)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
C66H87N15O21S
CC(O)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(N)CS)C(=O)NC(CC1=CC=CC=C1)C(O)=O
null
(2S)-2-[(2S,3R)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-amino-3-sulfanylpropanamido]propanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-phenylpropanamido]propanamido]acetamido}propanamido]-3-carbamoylpropanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}-3-(4-hydro...
null
null
null
InChI=1S/C15H18ClNO/c1-2-11-17-15(10-6-5-9-14(15)18)12-7-3-4-8-13(12)16/h2-4,7-8,17H,1,5-6,9-11H2/t15-/m0/s1
ASFKLKCRQHHADO-HNNXBMFYSA-N
C=CCN[C@@]1(CCCCC1=O)C2=CC=CC=C2Cl
C15H18ClNO
C=CCNC1(CCCCC1=O)C2=CC=CC=C2Cl
(2S)-2-(2-chlorophenyl)-2-(prop-2-enylamino)cyclohexan-1-one
(2S)-2-(2-chlorophenyl)-2-[(prop-2-en-1-yl)amino]cyclohexan-1-one
null
null
null
InChI=1S/C16H20Cl3NO/c1-3-15(11(2)16(15,18)19)14(21)20-10-6-8-12-7-4-5-9-13(12)17/h4-5,7,9,11H,3,6,8,10H2,1-2H3,(H,20,21)/t11-,15+/m1/s1
ASFSKGDDFOAWKE-VFYXSWHGSA-N
CC[C@]1([C@@H](C)C1(Cl)Cl)C(=O)NCCCC1=C(Cl)C=CC=C1
C16H20Cl3NO
CCC1(C(C)C1(Cl)Cl)C(=O)NCCCC1=C(Cl)C=CC=C1
null
(1S,3R)-2,2-dichloro-N-[3-(2-chlorophenyl)propyl]-1-ethyl-3-methylcyclopropane-1-carboxamide
null
null
null
InChI=1S/C47H76N10O12S2/c1-9-26(4)37(55-40(61)30(48)24-36(49)59)44(65)56-38(28(6)58)45(66)52-32(18-21-71-8)46(67)57-19-13-16-35(57)43(64)53-33(22-25(2)3)42(63)50-27(5)39(60)51-31(17-20-70-7)41(62)54-34(47(68)69)23-29-14-11-10-12-15-29/h10-12,14-15,25-28,30-35,37-38,58H,9,13,16-24,48H2,1-8H3,(H2,49,59)(H,50,63)(H,51,60)...
ASFUSJNYPYYPEE-JYUVRHGHSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
C47H76N10O12S2
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3R)-2-[(2S,3S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-methylpentanamido]-3-hydroxybutanamido]-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]propanamido]-4-(methylsulfanyl)butanamido]-3-phenylpropanoic acid
null
null
null
InChI=1S/C72H116N20O21/c1-34(2)25-46(84-67(108)55(36(5)6)89-68(109)57(40(11)96)88-54(98)30-78-60(101)49(32-94)86-58(99)38(9)80-53(97)29-79-65(106)51-20-15-24-92(51)70(111)56(37(7)8)90-59(100)43(73)31-93)62(103)82-45(19-14-22-76-72(74)75)61(102)83-47(27-41-28-77-44-18-13-12-17-42(41)44)63(104)87-50(33-95)64(105)81-39(10...
ASFUYELEODBZBZ-LREFKAOLSA-N
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(C)C)C(O)=O
C72H116N20O21
null
null
(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-{2-[(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-methylbutanoyl]pyrrolidin-2-yl]formamido}acetamido)propanamido]-3-hydroxypropanamido]acetamido}-3-hydroxybutanamido]-3-methylbutanamido]-4-methylpentanamido]-5-carbamim...
null
null
null
InChI=1S/C20H17N2O.2C12H10N.Ir/c1-13(2)11-15-9-6-10-16-18-17(23-19(15)16)12-21-20(22-18)14-7-4-3-5-8-14;2*1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h3-7,9-10,12-13H,11H2,1-2H3;2*2-5,7-9H,1H3;/q3*-1;+3
ASFVTSXGXMDCTQ-UHFFFAOYSA-N
CC(C)CC1=C2OC3=C(N=C4C5=CC=CC=[C-]5[Ir+3]56([C-]7=CC=CC=C7C7=CC=C(C)C=[N]57)([C-]5=CC=CC=C5C5=CC=C(C)C=[N]65)[N]4=C3)C2=CC=C1 |c:4,13,15,21,23,37,39,52,56,58,t:7,9,11,19,26,28,31,35,42,44,47,(21.9,10.07,;20.66,10.78,;20.66,12.2,;19.44,10.07,;18.21,10.78,;16.87,10.01,;16.87,7.85,;10.83,7.96,;10.83,9.49,;9.5,10.26,;8.17,...
C44H37IrN4O
null
null
null
null
null
null
InChI=1S/C32H27F2N5O3S/c1-38-19-25(18-36-38)23-7-10-32-31(15-23)35-21-39(32)28-14-24(29-9-8-26(33)16-30(29)34)13-27(17-28)37-43(40,41)12-11-42-20-22-5-3-2-4-6-22/h2-10,13-19,21,37H,11-12,20H2,1H3
ASFYBLLQDQYZGF-UHFFFAOYSA-N
CN1C=C(C=N1)C1=CC=C2N(C=NC2=C1)C1=CC(=CC(N[S](=O)(=O)CCOCC2=CC=CC=C2)=C1)C1=C(F)C=C(F)C=C1
C32H27F2N5O3S
CN1C=C(C=N1)C2=CC3=C(C=C2)N(C=N3)C4=CC(=CC(=C4)C5=C(C=C(C=C5)F)F)NS(=O)(=O)CCOCC6=CC=CC=C6
N-[3-(2,4-difluorophenyl)-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-2-phenylmethoxyethanesulfonamide
2-(benzyloxy)-N-{2',4'-difluoro-5-[5-(1-methyl-1H-pyrazol-4-yl)-1H-1,3-benzodiazol-1-yl]-[1,1'-biphenyl]-3-yl}ethane-1-sulfonamide
null
{"ep":1,"jp":1,"us":2}
null
InChI=1S/C13H23NO2/c1-3-13(5-7-14-8-6-13)4-2-11(1)12-15-9-10-16-12/h11-12,14H,1-10H2
ASFZVOAEKDTGOD-UHFFFAOYSA-N
C1COC(O1)C1CCC2(CCNCC2)CC1
C13H23NO2
C1COC(O1)C1CCC2(CCNCC2)CC1
null
9-(1,3-dioxolan-2-yl)-3-azaspiro[5.5]undecane
null
null
null
InChI=1S/C23H28N6O3/c1-14-16(5-6-17-20(14)26-23(32)27(4)22(17)31)13-28-9-11-29(12-10-28)19-8-7-18(21(30)24-3)25-15(19)2/h5-8H,9-13H2,1-4H3,(H,24,30)(H,26,32)/i1D3,2D3
ASGAGKXBGKZNLO-WFGJKAKNSA-N
[2H]C([2H])([2H])C1=C(C=CC(=N1)C(=O)NC)N1CCN(CC2=CC=C3C(=O)N(C)C(=O)NC3=C2C([2H])([2H])[2H])CC1
C23H28N6O3
null
null
6-(²H₃)methyl-N-methyl-5-(4-{[8-(²H₃)methyl-3-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-7-yl]methyl}piperazin-1-yl)pyridine-2-carboxamide
null
null
null
InChI=1S/C24H48NO4.ClH/c1-6-8-9-10-11-12-13-14-15-16-17-18-22(29-23(26)7-2)21-24(27)28-20-19-25(3,4)5;/h22H,6-21H2,1-5H3;1H/q+1;/p-1
ASGBOLZPKROCLN-UHFFFAOYSA-M
CCCCCCCCCCCCCC(CC(=O)OCC[N+](C)(C)C)OC(=O)CC.[Cl-]
C24H48ClNO4
CCCCCCCCCCCCCC(CC(=O)OCC[N+](C)(C)C)OC(=O)CC.[Cl-]
trimethyl-[2-(3-propanoyloxyhexadecanoyloxy)ethyl]azanium chloride
trimethyl(2-{[3-(propanoyloxy)hexadecanoyl]oxy}ethyl)azanium chloride
null
null
null
InChI=1S/C21H18F3N3O4/c1-4-27-19(28)16(17(31-20(29)30-3)18(26-27)21(22,23)24)14-7-5-11(2)13-8-6-12(10-25)9-15(13)14/h6-9,11H,4-5H2,1-3H3
ASGFDIMCOYLDAI-UHFFFAOYSA-N
CCN1N=C(C(OC(=O)OC)=C(C1=O)C1=CCC(C)C2=CC=C(C=C12)C#N)C(F)(F)F
C21H18F3N3O4
null
null
5-(7-cyano-4-methyl-3,4-dihydronaphthalen-1-yl)-1-ethyl-6-oxo-3-(trifluoromethyl)-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C16H16N2O/c1-10-8-13-14(9-11(10)2)18-16(19)15(17-13)12-6-4-3-5-7-12/h3-9,15,17H,1-2H3,(H,18,19)
ASGGMENSPLHAOJ-UHFFFAOYSA-N
CC1=C(C)C=C2NC(=O)C(NC2=C1)C1=CC=CC=C1
C16H16N2O
CC1=CC2=C(C=C1C)NC(=O)C(N2)C3=CC=CC=C3
6,7-dimethyl-3-phenyl-3,4-dihydro-1H-quinoxalin-2-one
6,7-dimethyl-3-phenyl-1,2,3,4-tetrahydroquinoxalin-2-one
{"alternativeParents":["CHEMONTID:0002458","CHEMONTID:0003899","CHEMONTID:0002279","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002309","intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"kingdom":"CHEMONTI...
null
null
InChI=1S/C40H71N11O14/c1-9-20(6)30(37(62)46-24(12-13-28(53)54)34(59)47-25(39(64)65)11-10-14-44-40(42)43)50-36(61)27(17-29(55)56)48-32(57)21(7)45-35(60)26(16-19(4)5)49-38(63)31(22(8)52)51-33(58)23(41)15-18(2)3/h18-27,30-31,52H,9-17,41H2,1-8H3,(H,45,60)(H,46,62)(H,47,59)(H,48,57)(H,49,63)(H,50,61)(H,51,58)(H,53,54)(H,55,...
ASGMIQGUGWGJCO-UKCVDNIXSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C40H71N11O14
null
null
(4S)-4-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-amino-4-methylpentanamido]-3-hydroxybutanamido]-4-methylpentanamido]propanamido]-3-carboxypropanamido]-3-methylpentanamido]-4-{[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C42H54N6O7/c1-28(2)21-22-32(46-41(53)38(43)37(30-16-8-4-9-17-30)31-18-10-5-11-19-31)39(51)45-27-35(49)44-24-23-36(50)48-25-13-12-20-34(48)40(52)47-33(42(54)55)26-29-14-6-3-7-15-29/h3-11,14-19,28,32-34,37-38H,12-13,20-27,43H2,1-2H3,(H,44,49)(H,45,51)(H,46,53)(H,47,52)(H,54,55)/t32-,33+,34-,38-/m0/s1
ASGOJEVZNOSLHJ-OXWPWTPBSA-N
CC(C)CC[C@H](NC(=O)[C@@H](N)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC(=O)NCCC(=O)N1CCCC[C@H]1C(=O)N[C@H](CC1=CC=CC=C1)C(O)=O
C42H54N6O7
null
null
(2R)-2-{[(2S)-1-(3-{2-[(2S)-2-[(2S)-2-amino-3,3-diphenylpropanamido]-5-methylhexanamido]acetamido}propanoyl)piperidin-2-yl]formamido}-3-phenylpropanoic acid
null
null
null
InChI=1S/C31H44N4O6/c1-5-8-9-23-12-13-32-31(33-23)35(14-6-2)28(36)17-34-16-24(22-10-11-26-27(15-22)41-20-40-26)29(30(37)38)25(34)19-39-18-21(4)7-3/h10-13,15,21,24-25,29H,5-9,14,16-20H2,1-4H3,(H,37,38)/t21?,24-,25+,29-/m1/s1
ASGSMGANVCAGSE-CYWKJYEISA-N
CCCCC1=NC(=NC=C1)N(CCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1COCC(C)CC)C(O)=O)C1=CC=C2OCOC2=C1
C31H44N4O6
null
null
(2R,3R,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{[(4-butylpyrimidin-2-yl)(propyl)carbamoyl]methyl}-2-[(2-methylbutoxy)methyl]pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/3C2H7AsO2.8H2O.Sm/c3*1-3(2,4)5;;;;;;;;;/h3*1-2H3,(H,4,5);8*1H2;
ASGUAEDASSVRJG-UHFFFAOYSA-N
O.O.O.O.O.O.O.O.C[As](C)(O)=O.C[As](C)(O)=O.C[As](C)(O)=O.[Sm]
C6H37As3O14Sm
null
null
tris(dimethylarsinic acid) octahydrate samarium
null
null
null
InChI=1S/C46H82N14O13/c1-8-25(6)36(59-40(67)29(14-11-19-52-46(50)51)55-38(65)30(16-17-34(62)63)54-37(64)27(48)22-33(49)61)43(70)53-26(7)44(71)60-20-12-15-32(60)41(68)56-28(13-9-10-18-47)39(66)58-35(24(4)5)42(69)57-31(45(72)73)21-23(2)3/h23-32,35-36H,8-22,47-48H2,1-7H3,(H2,49,61)(H,53,70)(H,54,64)(H,55,65)(H,56,68)(H,57...
ASGWZQDRRNOOGT-ZSPLYCPESA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O
C46H82N14O13
null
null
(2S)-2-[(2S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-4-carboxybutanamido]-5-carbamimidamidopentanamido]-3-methylpentanamido]propanoyl]pyrrolidin-2-yl]formamido}hexanamido]-3-methylbutanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C22H26ClN3O5/c1-5-11-14-12-9-10-13-15(14)26(16(27)6-2)22(30)18-19(31-17(28)7-3)20(23)24-25(8-4)21(18)29/h9-10,12-13H,5-8,11H2,1-4H3
ASHAVGVYKMSNBN-UHFFFAOYSA-N
CCCC1=C(C=CC=C1)N(C(=O)CC)C(=O)C1=C(OC(=O)CC)C(Cl)=NN(CC)C1=O
C22H26ClN3O5
null
null
3-chloro-1-ethyl-6-oxo-5-[propanoyl(2-propylphenyl)carbamoyl]-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C17H12ClF3N6O3S/c1-2-31(29,30)16-15(24-12-4-3-10(18)6-26(12)16)27-9-23-13(5-14(27)28)25-7-11(22-8-25)17(19,20)21/h3-9H,2H2,1H3
ASHBEBRTSZXRDU-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(Cl)=CN12)N1C=NC(=CC1=O)N1C=NC(=C1)C(F)(F)F
C17H12ClF3N6O3S
null
null
3-[6-chloro-3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl]-6-[4-(trifluoromethyl)-1H-imidazol-1-yl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3/i3D
ASHGTJPOSUFTGB-WFVSFCRTSA-N
[2H]C1=C(O)C=C(OC)C=C1
C7H8O2
null
null
3-methoxy(6-²H)phenol
null
null
null
InChI=1S/C16H14N4O/c1-11-9-15-18-14(8-7-12-5-3-2-4-6-12)19-20(15)16(21)13(11)10-17/h2-6,9,21H,7-8H2,1H3
ASHIHOZEIGKCMY-UHFFFAOYSA-N
CC1=CC2=NC(CCC3=CC=CC=C3)=NN2C(O)=C1C#N
C16H14N4O
null
null
5-hydroxy-7-methyl-2-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile
null
null
null
InChI=1S/C25H24F2O3Se/c1-3-17-18(11(2)24(31-17)12-8-14(26)10-15(27)9-12)20-22(28)19-16-6-7-25(30-16,13-4-5-13)21(19)23(20)29/h8-10,13,16,19,21,29H,3-7H2,1-2H3
ASHKUOLGRXNVOR-UHFFFAOYSA-N
CCC1=C(C(C)=C([Se]1)C1=CC(F)=CC(F)=C1)C1=C(O)C2C(C3CCC2(O3)C2CC2)C1=O
C25H24F2O3Se
CCC1=C(C(C)=C([Se]1)C1=CC(F)=CC(F)=C1)C1=C(O)C2C(C3CCC2(O3)C2CC2)C1=O
null
7-cyclopropyl-4-[5-(3,5-difluorophenyl)-2-ethyl-4-methylselenophen-3-yl]-5-hydroxy-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C20H20F3N5O2/c1-12(17(29)28-8-6-19(4-5-19)7-9-28)25-18-27-26-16(30-18)13-2-3-14(11-24)15(10-13)20(21,22)23/h2-3,10,12H,4-9H2,1H3,(H,25,27)/t12-/m1/s1
ASHLLUFYTYFVRM-GFCCVEGCSA-N
C[C@H](C(=O)N1CCC2(CC2)CC1)NC3=NN=C(O3)C4=CC(=C(C=C4)C#N)C(F)(F)F
C20H20F3N5O2
CC(C(=O)N1CCC2(CC2)CC1)NC3=NN=C(O3)C4=CC(=C(C=C4)C#N)C(F)(F)F
4-[5-[[(2R)-1-(6-azaspiro[2.5]octan-6-yl)-1-oxopropan-2-yl]amino]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)benzonitrile
4-(5-{[(2R)-1-{6-azaspiro[2.5]octan-6-yl}-1-oxopropan-2-yl]amino}-1,3,4-oxadiazol-2-yl)-2-(trifluoromethyl)benzonitrile
null
null
null
InChI=1S/C55H75N13O16/c1-27(2)20-39(64-53(81)46(29(4)70)67-51(79)42-10-7-19-68(42)54(82)41(21-30-11-13-33(71)14-12-30)65-47(75)35(56)23-32-25-58-26-60-32)49(77)63-40(22-31-24-59-36-9-6-5-8-34(31)36)50(78)66-45(28(3)69)52(80)61-37(16-18-44(73)74)48(76)62-38(55(83)84)15-17-43(57)72/h5-6,8-9,11-14,24-29,35,37-42,45-46,59,...
ASHLWFBQDIVBNP-GPCKXPFZSA-N
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CC1=CN=CN1)[C@@H](C)O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O
C55H75N13O16
null
null
(4S)-4-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanamido]-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]-3-hydroxybutanamido]-4-{[(1S)-3-carbamoyl-1-carboxypropyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C22H19ClF2N4O3/c1-12-9-14(19-13(2)10-32-20(19)23)7-8-18(12)31-11-16-15(21(24)25)5-4-6-17(16)29-22(30)28(3)26-27-29/h4-10,21H,11H2,1-3H3
ASHXRTYHYXOKNH-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C=C2)C2=C(Cl)OC=C2C)C(=CC=C1)C(F)F
C22H19ClF2N4O3
null
null
1-(2-{[4-(2-chloro-4-methylfuran-3-yl)-2-methylphenoxy]methyl}-3-(difluoromethyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H12ClF2IN2/c1-9-4-3-5-12(19)14(9)15-16(23(2)22-17(15)21)10-6-7-11(18)13(20)8-10/h3-8H,1-2H3
ASHYNZFZWYKVRG-UHFFFAOYSA-N
CN1N=C(I)C(=C1C1=CC(F)=C(Cl)C=C1)C1=C(C)C=CC=C1F
C17H12ClF2IN2
null
null
5-(4-chloro-3-fluorophenyl)-4-(2-fluoro-6-methylphenyl)-3-iodo-1-methyl-1H-pyrazole
null
null
null
InChI=1S/C17H21F4N3O3/c1-14(2,25)7-15(3,26)17(20,21)16(27,8-24-10-22-9-23-24)12-5-4-11(18)6-13(12)19/h4-6,9-10,25-27H,7-8H2,1-3H3
ASIAJDVCOCJDEO-UHFFFAOYSA-N
CC(C)(CC(C)(C(C(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)(F)F)O)O
C17H21F4N3O3
CC(C)(CC(C)(C(C(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)(F)F)O)O
2-(2,4-difluorophenyl)-3,3-difluoro-4,6-dimethyl-1-(1,2,4-triazol-1-yl)heptane-2,4,6-triol
2-(2,4-difluorophenyl)-3,3-difluoro-4,6-dimethyl-1-(1H-1,2,4-triazol-1-yl)heptane-2,4,6-triol
null
null
null
InChI=1S/C16H35P.C16H34P.2Br.Pt.H/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;;;/h13H,5-12,14-16H2,1-4H3;5-15H2,1-4H3;;;;/q;3*-1;+3;
ASICJCQKXQORCA-UHFFFAOYSA-N
[H-][Pt+4]([Br-])([Br-])([CH-](CCC)[P+](CCCC)(CCCC)CCCC)=[C--](CCC)[P+](CCCC)(CCCC)CCCC |(4,5.41,;6.66,6.95,;4,8.49,;6.66,10.02,;6.66,3.87,;8.07,3.06,;9.4,3.83,;10.74,3.06,;5.33,3.1,;4,3.87,;2.66,3.1,;1.33,3.87,;,3.1,;5.33,1.56,;6.66,.79,;7.99,1.56,;9.33,.79,;4.01,2.31,;4.01,.77,;2.68,,;1.35,.77,;9.33,8.49,;10.66,7.71,...
C32H70Br2P2Pt
null
null
null
null
null
null
InChI=1S/C32H34ClNO4/c1-3-22-10-14-24(15-11-22)31(35)32(36)34-28-9-5-4-8-27(28)25-16-19-29(30(21-25)37-2)38-20-6-7-23-12-17-26(33)18-13-23/h10-19,21,27-28,31,35H,3-5,8-9,20H2,1-2H3,(H,34,36)
ASIDGAMGDGWVBT-UHFFFAOYSA-N
CCC1=CC=C(C=C1)C(O)C(=O)NC1CCCCC1C1=CC(OC)=C(OCC#CC2=CC=C(Cl)C=C2)C=C1
C32H34ClNO4
null
null
N-[2-(4-{[3-(4-chlorophenyl)prop-2-yn-1-yl]oxy}-3-methoxyphenyl)cyclohexyl]-2-(4-ethylphenyl)-2-hydroxyacetamide
null
null
null
InChI=1S/C35H34ClN7O4S2/c1-35(2,48-3)30-19-32(43(41-30)24-10-14-28(45)27(36)18-24)38-34(46)37-20-23-6-4-5-7-29(23)49-26-13-15-31-39-40-33(42(31)21-26)22-8-11-25(12-9-22)47-17-16-44/h4-15,18-19,21,44-45H,16-17,20H2,1-3H3,(H2,37,38,46)
ASIGHNUGXUOQMR-UHFFFAOYSA-N
CC(C)(C1=NN(C(=C1)NC(=O)NCC2=CC=CC=C2SC3=CN4C(=NN=C4C5=CC=C(C=C5)OCCO)C=C3)C6=CC(=C(C=C6)O)Cl)SC
C35H34ClN7O4S2
CC(C)(C1=NN(C(=C1)NC(=O)NCC2=CC=CC=C2SC3=CN4C(=NN=C4C5=CC=C(C=C5)OCCO)C=C3)C6=CC(=C(C=C6)O)Cl)SC
1-[1-(3-chloro-4-hydroxyphenyl)-3-(2-methylsulfanylpropan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[4-(2-hydroxyethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea
3-[1-(3-chloro-4-hydroxyphenyl)-3-[2-(methylsulfanyl)propan-2-yl]-1H-pyrazol-5-yl]-1-{[2-({3-[4-(2-hydroxyethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl}sulfanyl)phenyl]methyl}urea
{"alternativeParents":["CHEMONTID:0003864","CHEMONTID:0003314","CHEMONTID:0000314","CHEMONTID:0002359","CHEMONTID:0002771","CHEMONTID:0002341","CHEMONTID:0004742","CHEMONTID:0004646","CHEMONTID:0000128","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:000326...
{"ca":1,"cn":1,"ep":3,"jp":2,"us":2,"wo":2}
null
InChI=1S/C59H48N4/c1-35-20-33-48-49(34-35)57(43-27-31-45(32-28-43)63-53-19-13-11-17-51(53)61-59(63)55-39(5)24-22-37(3)41(55)7)47-15-9-8-14-46(47)56(48)42-25-29-44(30-26-42)62-52-18-12-10-16-50(52)60-58(62)54-38(4)23-21-36(2)40(54)6/h8-34H,1-7H3
ASIGUSSTDMGNQC-UHFFFAOYSA-N
CC1=CC2=C(C=C1)C(C1=CC=C(C=C1)N1C3=CC=CC=C3N=C1C1=C(C)C(C)=CC=C1C)=C1C=CC=CC1=C2C1=CC=C(C=C1)N1C2=CC=CC=C2N=C1C1=C(C)C(C)=CC=C1C
C59H48N4
null
null
1-[4-(3-methyl-10-{4-[2-(2,3,6-trimethylphenyl)-1H-1,3-benzodiazol-1-yl]phenyl}anthracen-9-yl)phenyl]-2-(2,3,6-trimethylphenyl)-1H-1,3-benzodiazole
null
null
null
InChI=1S/C20H18BrN2OS.BrH/c1-14-12-18(15-6-4-3-5-7-15)22-23(2)20(14)25-13-19(24)16-8-10-17(21)11-9-16;/h3-12H,13H2,1-2H3;1H/q+1;/p-1
ASIJWQXMSMLFAA-UHFFFAOYSA-M
[Br-].CC1=C(SCC(=O)C2=CC=C(Br)C=C2)[N+](C)=NC(=C1)C1=CC=CC=C1
C20H18Br2N2OS
null
null
6-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-1,5-dimethyl-3-phenylpyridazin-1-ium bromide
null
null
null
InChI=1S/C12H13NO5/c1-8(12(16)17)18-10(14)7-13-11(15)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,15)(H,16,17)
ASIPATCJWYQDPG-UHFFFAOYSA-N
CC(OC(=O)CNC(=O)C1=CC=CC=C1)C(O)=O
C12H13NO5
null
null
2-{[2-(phenylformamido)acetyl]oxy}propanoic acid
null
null
null
InChI=1S/C15H22N2O2.O2S/c1-2-4-14(5-3-1)15(16-6-10-18-11-7-16)17-8-12-19-13-9-17;1-3-2/h1-5,15H,6-13H2;
ASIQZBDVTSPDAF-UHFFFAOYSA-N
O=[S]=O.C1CN(CCO1)C(N1CCOCC1)C1=CC=CC=C1
C15H22N2O4S
null
null
(oxo-λ⁴-sulfanylidene)oxidane; 4-[(morpholin-4-yl)(phenyl)methyl]morpholine
null
null
null
InChI=1S/C25H26Cl2N4O2S/c1-5-7-16-8-6-9-21(31-25(32)30(4)28-29-31)18(16)14-33-22-11-10-17(12-19(22)26)24-20(27)13-23(34-24)15(2)3/h6,8-13,15H,5,7,14H2,1-4H3
ASIZKRGWBKXSMT-UHFFFAOYSA-N
CCCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Cl)C=C(C=C1)C1=C(Cl)C=C(S1)C(C)C
C25H26Cl2N4O2S
null
null
1-[2-({2-chloro-4-[3-chloro-5-(propan-2-yl)thiophen-2-yl]phenoxy}methyl)-3-propylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H15IOSi/c1-18(2,14-6-4-3-5-7-14)15(17)12-8-10-13(16)11-9-12/h3-11H,1-2H3
ASJBDQNHTGAXGS-UHFFFAOYSA-N
C[Si](C)(C(=O)C1=CC=C(I)C=C1)C1=CC=CC=C1
C15H15IOSi
null
null
[dimethyl(phenyl)silyl](4-iodophenyl)methanone
null
null
null
InChI=1S/C20H17Cl2F3N4O/c1-2-12-5-9-28-29(12)13-10-16(21)14(17(22)11-13)6-8-27-19(30)15-4-3-7-26-18(15)20(23,24)25/h3-5,7,9-11H,2,6,8H2,1H3,(H,27,30)
ASJGAMMHRLUSMH-UHFFFAOYSA-N
CCC1=CC=NN1C1=CC(Cl)=C(CCNC(=O)C2=C(N=CC=C2)C(F)(F)F)C(Cl)=C1
C20H17Cl2F3N4O
null
null
N-{2-[2,6-dichloro-4-(5-ethyl-1H-pyrazol-1-yl)phenyl]ethyl}-2-(trifluoromethyl)pyridine-3-carboxamide
null
null
null
InChI=1S/C16H17N3O2S/c1-13-4-10-16(11-5-13)22(20,21)19(12-17)15-8-6-14(7-9-15)18(2)3/h4-11H,1-3H3
ASJHPQZKJABQQY-UHFFFAOYSA-N
CN(C)C1=CC=C(C=C1)N(C#N)[S](=O)(=O)C1=CC=C(C)C=C1
C16H17N3O2S
null
null
N-cyano-N-[4-(dimethylamino)phenyl]-4-methylbenzene-1-sulfonamide
null
null
null
InChI=1S/C29H34ClF3N10O3/c1-19(15-43-18-36-39-40-43)46-25-12-20(2-3-23(25)30)21-13-34-27(35-14-21)37-24-16-42(38-26(24)29(31,32)33)17-28(44)6-8-41(9-7-28)22-4-10-45-11-5-22/h2-3,12-14,16,18-19,22,44H,4-11,15,17H2,1H3,(H,34,35,37)/t19-/m0/s1
ASJILLUTYLFEIX-IBGZPJMESA-N
C[C@@H](CN1C=NN=N1)OC1=C(Cl)C=CC(=C1)C1=CN=C(NC2=CN(CC3(O)CCN(CC3)C3CCOCC3)N=C2C(F)(F)F)N=C1
C29H34ClF3N10O3
CC(CN1C=NN=N1)OC1=C(Cl)C=CC(=C1)C1=CN=C(NC2=CN(CC3(O)CCN(CC3)C3CCOCC3)N=C2C(F)(F)F)N=C1
null
4-[(4-{[5-(4-chloro-3-{[(2S)-1-(1H-1,2,3,4-tetrazol-1-yl)propan-2-yl]oxy}phenyl)pyrimidin-2-yl]amino}-3-(trifluoromethyl)-1H-pyrazol-1-yl)methyl]-1-(oxan-4-yl)piperidin-4-ol
null
null
null
InChI=1S/C54H37BN4/c1-3-17-34(18-4-1)56-43-27-11-8-22-37(43)48-47(56)33-38-36-21-7-10-26-42(36)57-45-29-16-30-46-49(45)55(50(48)51(38)57)41-25-15-24-40-52(41)59(46)53-31-13-14-32-54(40,53)58(35-19-5-2-6-20-35)44-28-12-9-23-39(44)53/h1-12,15-30,33H,13-14,31-32H2
ASJMDSPJCLDCLH-UHFFFAOYSA-N
C1CCC23N4C5=C(C=CC=C5C2(C1)N(C1=CC=CC=C31)C1=CC=CC=C1)B1C2=C3C(=CC5=C2N(C2=CC=CC=C52)C2=C1C4=CC=C2)N(C1=CC=CC=C31)C1=CC=CC=C1
C54H37BN4
C1CCC23N4C5=C(C=CC=C5C2(C1)N(C1=CC=CC=C31)C1=CC=CC=C1)B1C2=C3C(=CC5=C2N(C2=CC=CC=C52)C2=C1C4=CC=C2)N(C1=CC=CC=C31)C1=CC=CC=C1
null
18,34-diphenyl-2,8,18,34-tetraaza-27-boratridecacyclo[31.7.4.1²,²⁸.1³,⁷.1⁸,¹⁵.0¹,³³.0⁹,¹⁴.0¹⁷,²⁵.0¹⁹,²⁴.0³⁵,⁴⁰.0²⁶,⁴⁶.0²⁷,⁴⁷.0³²,⁴⁵]heptatetraconta-3,5,7(47),9,11,13,15(46),16,19,21,23,25,28(45),29,31,35,37,39-octadecaene
null
null
null
InChI=1S/C12H17NOS/c1-9-3-4-11(7-10(9)2)5-6-15-8-12(13)14/h3-4,7H,5-6,8H2,1-2H3,(H2,13,14)
ASJNGHVEHXRAAM-UHFFFAOYSA-N
CC1=C(C)C=C(CCSCC(N)=O)C=C1
C12H17NOS
null
null
2-{[2-(3,4-dimethylphenyl)ethyl]sulfanyl}acetamide
null
null
null
InChI=1S/C9H17NO/c1-3-4-5-6-9(11)7-8(2)10/h7H,3-6,10H2,1-2H3/b8-7-
ASJQNZNMRVDJJV-FPLPWBNLSA-N
CCCCCC(=O)\C=C(\C)N
C9H17NO
CCCCCC(=O)C=C(C)N
(Z)-2-aminonon-2-en-4-one
(2Z)-2-aminonon-2-en-4-one
{"alternativeParents":["CHEMONTID:0003890","CHEMONTID:0000275","CHEMONTID:0000118","CHEMONTID:0000470","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001363","intermediateNodes":["CHEMONTID:0003131","CHEMONTID:0003672"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphat...
null
null
InChI=1S/C25H27N5O3S/c1-5-17-10-12-18(13-11-17)34-23-14-15-24(26-20(23)6-2)33-16-19-21(8-7-9-22(19)32-4)30-25(31)29(3)27-28-30/h7-15H,5-6,16H2,1-4H3
ASJRHIDIVDTMBZ-UHFFFAOYSA-N
CCC1=CC=C(SC2=CC=C(OCC3=C(C=CC=C3OC)N3N=NN(C)C3=O)N=C2CC)C=C1
C25H27N5O3S
null
null
1-{2-[({6-ethyl-5-[(4-ethylphenyl)sulfanyl]pyridin-2-yl}oxy)methyl]-3-methoxyphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H23N3O4/c1-14-8-11-19(27-13-14)29-22(16-6-4-3-5-7-16)15(2)28-21(26(29)33)25(32)20-23(30)17-9-10-18(12-17)24(20)31/h3-8,11,13,17-18,30H,9-10,12H2,1-2H3
ASJUWUNRPFUYBJ-UHFFFAOYSA-N
CC1=CC=C(N=C1)N1C(=O)C(=NC(C)=C1C1=CC=CC=C1)C(=O)C1=C(O)C2CCC(C2)C1=O
C26H23N3O4
null
null
3-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-ene-3-carbonyl}-5-methyl-1-(5-methylpyridin-2-yl)-6-phenyl-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C22H21Cl2FN2O3/c1-13-8-17(22(25)27-11-13)18(10-26)16(15-5-2-6-19(23)21(15)24)9-20(28)30-12-14-4-3-7-29-14/h2,5-6,8,11,14,16,18H,3-4,7,9,12H2,1H3/t14?,16-,18-/m1/s1
ASJVPEZTVLJIDB-NBSGVIAVSA-N
CC1=CC([C@H](C#N)[C@H](CC(=O)OCC2CCCO2)C2=C(Cl)C(Cl)=CC=C2)=C(F)N=C1
C22H21Cl2FN2O3
null
null
(oxolan-2-yl)methyl (3S,4R)-4-cyano-3-(2,3-dichlorophenyl)-4-(2-fluoro-5-methylpyridin-3-yl)butanoate
null
null
null
InChI=1S/C14H20N4O6/c1-3-24-9-12(19)6-4-10(2)15-16-13-7-5-11(17(20)21)8-14(13)18(22)23/h5,7-8,12,16,19H,3-4,6,9H2,1-2H3
ASJWYNHUKOLESG-UHFFFAOYSA-N
CCOCC(O)CCC(C)=NNC1=C(C=C(C=C1)[N](=O)=O)[N](=O)=O
C14H20N4O6
null
null
5-[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]-1-ethoxyhexan-2-ol
null
null
null
InChI=1S/C21H14BrCl2F3N4O2S/c22-15-2-1-14(8-16(15)29-30-18(33)19-28-3-4-34-19)31-10-20(9-17(31)32,21(25,26)27)11-5-12(23)7-13(24)6-11/h1-8,29H,9-10H2,(H,30,33)
ASKAVQQMSUTLOF-UHFFFAOYSA-N
FC(F)(F)C1(CN(C(=O)C1)C1=CC(NNC(=O)C2=NC=CS2)=C(Br)C=C1)C1=CC(Cl)=CC(Cl)=C1
C21H14BrCl2F3N4O2S
null
null
N'-{2-bromo-5-[4-(3,5-dichlorophenyl)-2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]phenyl}-1,3-thiazole-2-carbohydrazide
null
null
null
InChI=1S/2C15H10Cl2O4.Ca.2Li/c2*16-10-5-6-12(17)11(7-10)8-1-3-9(4-2-8)13(14(18)19)15(20)21;;;/h2*1-7,13H,(H,18,19)(H,20,21);;;
ASKBJDVSOSLJKU-UHFFFAOYSA-N
OC(=O)C(C(O)=O)C1=CC=C(C=C1)C1=C(Cl)C=CC(Cl)=C1.OC(=O)C(C(O)=O)C1=CC=C(C=C1)C1=C(Cl)C=CC(Cl)=C1.[Li].[Li].[Ca]
C30H20CaCl4Li2O8
null
null
bis(2-{2',5'-dichloro-[1,1'-biphenyl]-4-yl}propanedioic acid) calcium dilithium
null
null
null
InChI=1S/C32H29N7O/c1-20-6-5-9-27(35-20)31-26(16-34-38-31)24-12-13-33-28-14-22(10-11-25(24)28)32-36-29-15-23(19-40)39(18-30(29)37-32)17-21-7-3-2-4-8-21/h2-14,16,23,40H,15,17-19H2,1H3,(H,34,38)(H,36,37)
ASKBXIJJOFPXPY-UHFFFAOYSA-N
CC1=NC(=CC=C1)C1=NNC=C1C1=CC=NC2=C1C=CC(=C2)C1=NC2=C(CC(CO)N(CC3=CC=CC=C3)C2)N1
C32H29N7O
CC1=NC(=CC=C1)C1=NNC=C1C1=CC=NC2=C1C=CC(=C2)C1=NC2=C(CC(CO)N(CC3=CC=CC=C3)C2)N1
null
(5-benzyl-2-{4-[3-(6-methylpyridin-2-yl)-1H-pyrazol-4-yl]quinolin-7-yl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-6-yl)methanol
null
null
null
InChI=1S/C16H13ClFN5O/c17-9-2-1-3-10(18)12(9)14-21-11-6-7-19-15(13(11)22-14)23-16(24)20-8-4-5-8/h1-3,6-8H,4-5H2,(H,21,22)(H2,19,20,23,24)
ASKCDDYGQQEUAS-UHFFFAOYSA-N
C1CC1NC(=O)NC2=NC=CC3=C2N=C(N3)C4=C(C=CC=C4Cl)F
C16H13ClFN5O
C1CC1NC(=O)NC2=NC=CC3=C2N=C(N3)C4=C(C=CC=C4Cl)F
1-[2-(2-chloro-6-fluorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]-3-cyclopropylurea
1-[2-(2-chloro-6-fluorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]-3-cyclopropylurea
{"intermediateNodes":["CHEMONTID:0002310"],"alternativeParents":["CHEMONTID:0003590","CHEMONTID:0001099","CHEMONTID:0001100","CHEMONTID:0003886","CHEMONTID:0001031","CHEMONTID:0001030","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0001516","CHEMONTID:0003...
{"in":1,"jp":1,"wo":2,"ep":1,"ca":1,"us":1}
null
InChI=1S/C62H40N2O/c1-3-19-41(20-4-1)43-35-36-51(58(39-43)63-55-32-16-12-28-49(55)50-29-13-17-33-56(50)63)52-37-38-57(62-61(52)53-30-14-18-34-60(53)65-62)64(54-31-15-11-25-46(54)42-21-5-2-6-22-42)59-40-44-23-7-8-24-45(44)47-26-9-10-27-48(47)59/h1-40H
ASKIHQJZJDTNRY-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=C(C=CC(N(C3=C(C=CC=C3)C3=CC=CC=C3)C3=C4C=CC=CC4=C4C=CC=CC4=C3)=C12)C1=C(C=C(C=C1)C1=CC=CC=C1)N1C2=CC=CC=C2C2=CC=CC=C12
C62H40N2O
O1C2=CC=CC=C2C2=C(C=CC(N(C3=C(C=CC=C3)C3=CC=CC=C3)C3=C4C=CC=CC4=C4C=CC=CC4=C3)=C12)C1=C(C=C(C=C1)C1=CC=CC=C1)N1C2=CC=CC=C2C2=CC=CC=C12
null
N-{[1,1'-biphenyl]-2-yl}-3-[3-(9H-carbazol-9-yl)-[1,1'-biphenyl]-4-yl]-N-(phenanthren-9-yl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-amine
null
null
null
InChI=1S/C18H25F3N4O2/c1-18(2)6-4-9(5-7-18)23-17(27)11-10(8-22-16(11)26)13-12(14(19)20)15(21)25(3)24-13/h9-11,14H,4-8H2,1-3H3,(H,22,26)(H,23,27)
ASKIVXPBTZXEOH-UHFFFAOYSA-N
CN1N=C(C2CNC(=O)C2C(=O)NC2CCC(C)(C)CC2)C(C(F)F)=C1F
C18H25F3N4O2
null
null
4-[4-(difluoromethyl)-5-fluoro-1-methyl-1H-pyrazol-3-yl]-N-(4,4-dimethylcyclohexyl)-2-oxopyrrolidine-3-carboxamide
null
null
null
InChI=1S/C23H25FN2O4/c1-7-17-21(30-23(28)29-12(2)3)20(22(27)26(6)25-17)19-16(24)11-10-15-13(4)8-9-14(5)18(15)19/h8-12H,7H2,1-6H3
ASKJSKPRPKZLMX-UHFFFAOYSA-N
CCC1=NN(C)C(=O)C(=C1OC(=O)OC(C)C)C1=C(F)C=CC2=C1C(C)=CC=C2C
C23H25FN2O4
null
null
3-ethyl-5-(2-fluoro-5,8-dimethylnaphthalen-1-yl)-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl propan-2-yl carbonate
null
null
null
InChI=1S/C14H10F2IN5O3S/c1-2-26(24,25)9-5-7(11(15)16)6-18-13(9)22-14(23)8-3-4-10(17)19-12(8)20-21-22/h3-6,11H,2H2,1H3
ASKKMACZITWWFK-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)C(F)F)N1N=NC2=NC(I)=CC=C2C1=O
C14H10F2IN5O3S
null
null
3-[5-(difluoromethyl)-3-(ethanesulfonyl)pyridin-2-yl]-7-iodo-3H,4H-pyrido[2,3-d][1,2,3]triazin-4-one
null
null
null
InChI=1S/C31H39N7O5/c1-17-22(6-5-20-12-21(43-27(20)42)11-19-14-35-28(32)36-15-19)30(3)8-7-25(40)31(4,16-39)24(30)13-23(17)37-18(2)26(41)38-29-33-9-10-34-29/h5-6,9-12,14-15,18,22-25,37,39-40H,1,7-8,13,16H2,2-4H3,(H2,32,35,36)(H2,33,34,38,41)/b6-5+,21-11+/t18-,22+,23?,24-,25+,30-,31-/m0/s1
ASKUECZWPWNPRV-VROXMZCRSA-N
[H][C@]12CC(N[C@@H](C)C(=O)NC3=NC=CN3)C(=C)[C@@H](\C=C\C3=C\C(\OC3=O)=C/C3=CN=C(N)N=C3)[C@]1(C)CC[C@@H](O)[C@@]2(C)CO
C31H39N7O5
null
null
(2S)-2-{[(4S,4aR,7R,8R,8aS)-4-[(E)-2-[(5E)-5-[(2-aminopyrimidin-5-yl)methylidene]-2-oxo-2,5-dihydrofuran-3-yl]ethenyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-3-methylidene-decahydronaphthalen-2-yl]amino}-N-(1H-imidazol-2-yl)propanamide
null
null
null
InChI=1S/C44H73NO15/c1-12-16-33(48)57-32-23-35(50)54-27(5)17-14-13-15-18-31(47)26(4)22-30(19-20-46)40(41(32)53-11)60-43-38(51)37(45(9)10)39(28(6)56-43)59-36-24-44(8,52)42(29(7)55-36)58-34(49)21-25(2)3/h13-15,18,20,25-32,36-43,47,51-52H,12,16-17,19,21-24H2,1-11H3/b14-13+,18-15+/t26-,27-,28-,29+,30+,31+,32-,36+,37-,38-,3...
ASKUUWKUBYVCOK-ISGLCHDLSA-N
CCCC(=O)O[C@@H]1CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@H]1OC
C44H73NO15
null
null
(2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-(butanoyloxy)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate
null
null
null
InChI=1S/C25H29F3N2O3/c1-6-10-18-21(22-19(33-20(31)7-2)14-29-30(8-3)23(22)32)15-11-9-12-17(25(26,27)28)16(15)13-24(18,4)5/h9,11-12,14H,6-8,10,13H2,1-5H3
ASKWPCFYPGBLLE-UHFFFAOYSA-N
CCCC1=C(C2=CC=CC(=C2CC1(C)C)C(F)(F)F)C1=C(OC(=O)CC)C=NN(CC)C1=O
C25H29F3N2O3
null
null
5-[3,3-dimethyl-2-propyl-5-(trifluoromethyl)-3,4-dihydronaphthalen-1-yl]-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C44H72N10O18S2/c1-22(2)19-29(52-41(68)30(20-35(61)62)53-39(66)26(15-18-74-3)47-36(63)23(46)21-73)40(67)48-24(9-12-32(55)56)37(64)50-27(11-14-34(59)60)43(70)54-17-6-8-31(54)42(69)49-25(10-13-33(57)58)38(65)51-28(44(71)72)7-4-5-16-45/h22-31,73H,4-21,45-46H2,1-3H3,(H,47,63)(H,48,67)(H,49,69)(H,50,64)(H,51,65)(H,5...
ASLAUHGMFZYYJF-NOFINNCCSA-N
CSCC[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(O)=O
C44H72N10O18S2
null
null
(2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-amino-3-sulfanylpropanamido]-4-(methylsulfanyl)butanamido]-3-carboxypropanamido]-4-methylpentanamido]-4-carboxybutanamido]-4-carboxybutanoyl]pyrrolidin-2-yl]formamido}-4-carboxybutanamido]hexanoic acid
null
null
null
InChI=1S/C97H155N29O35/c1-41(2)30-59(119-88(152)62(33-51-17-19-53(130)20-18-51)117-78(142)48(12)110-92(156)66(38-127)124-84(148)57(24-28-72(136)137)115-95(159)75(50(14)129)126-80(144)49(13)107-76(140)45(9)111-94(158)74(101)44(7)8)85(149)109-47(11)79(143)118-63(34-52-37-104-40-106-52)89(153)113-54(16-15-29-105-97(102)10...
ASLDLWXWDAFEBD-PHXMXAIGSA-N
CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)...
C97H155N29O35
null
null
(4S)-4-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]propanamido]propanamido]-3-hydroxybutanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-2-carbamoyl-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-carboxy...
null
null
null
InChI=1S/C20H11Cl2F4NO/c21-15-7-10(8-16(22)19(15)23)14(20(24,25)26)9-18(28)13-5-6-17(27)12-4-2-1-3-11(12)13/h1-9H,27H2/b14-9-
ASLJANZBPCDWOG-ZROIWOOFSA-N
NC1=CC=C(C(=O)\C=C(\C2=CC(Cl)=C(F)C(Cl)=C2)C(F)(F)F)C2=C1C=CC=C2
C20H11Cl2F4NO
NC1=CC=C(C(=O)C=C(C2=CC(Cl)=C(F)C(Cl)=C2)C(F)(F)F)C2=C1C=CC=C2
null
(2Z)-1-(4-aminonaphthalen-1-yl)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-en-1-one
null
null
null
InChI=1S/C21H16ClF7N4O4S2/c1-2-39(36,37)14-8-11-7-12(22)3-4-13(11)30-17(14)32-6-5-15-31-16(9-33(15)18(32)34)38(35)10-19(23,24)20(25,26)21(27,28)29/h3-4,7-9H,2,5-6,10H2,1H3
ASLOZAZKFJFWGX-UHFFFAOYSA-N
CC[S](=O)(=O)C1=CC2=C(C=CC(Cl)=C2)N=C1N1CCC2=NC(=CN2C1=O)[S](=O)CC(F)(F)C(F)(F)C(F)(F)F
C21H16ClF7N4O4S2
CCS(=O)(=O)C1=CC2=C(C=CC(Cl)=C2)N=C1N1CCC2=NC(=CN2C1=O)S(=O)CC(F)(F)C(F)(F)C(F)(F)F
null
6-[6-chloro-3-(ethanesulfonyl)quinolin-2-yl]-2-(2,2,3,3,4,4,4-heptafluorobutanesulfinyl)-5H,6H,7H,8H-imidazo[1,2-c]pyrimidin-5-one
null
null
null
InChI=1S/C19H19FN4O5/c1-10-2-4-11(5-3-10)17(26)28-8-13-14(25)19(20,27)18(29-13)24-7-6-12-15(21)22-9-23-16(12)24/h2-7,9,13-14,18,25,27H,8H2,1H3,(H2,21,22,23)/t13-,14-,18-,19-/m1/s1
ASLSHIKSLKMYLU-TWKYDXJASA-N
CC1=CC=C(C=C1)C(=O)OC[C@H]1O[C@@H](N2C=CC3=C(N)N=CN=C23)[C@@](O)(F)[C@@H]1O
C19H19FN4O5
CC1=CC=C(C=C1)C(=O)OCC1OC(N2C=CC3=C(N)N=CN=C23)C(O)(F)C1O
null
[(2R,3R,4S,5R)-5-{4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-4-fluoro-3,4-dihydroxyoxolan-2-yl]methyl 4-methylbenzoate
null
null
null
InChI=1S/C40H30F3N3/c1-23-10-14-32-27(19-23)28-20-24(2)11-15-33(28)45(32)36-8-5-7-31(40(41,42)43)38(36)39-37(9-6-18-44-39)46-34-16-12-25(3)21-29(34)30-22-26(4)13-17-35(30)46/h5-22H,1-4H3
ASLUGLYDXBXUKA-UHFFFAOYSA-N
CC1=CC=C2N(C3=CC=C(C)C=C3C2=C1)C1=C(N=CC=C1)C1=C(C=CC=C1C(F)(F)F)N1C2=CC=C(C)C=C2C2=CC(C)=CC=C12
C40H30F3N3
null
null
9-{2-[2-(3,6-dimethyl-9H-carbazol-9-yl)-6-(trifluoromethyl)phenyl]pyridin-3-yl}-3,6-dimethyl-9H-carbazole
null
null
null
InChI=1S/C18H11BrN4O3/c1-23-18(25)15(16(24)17(19)22-23)13-10(8-21)6-9(7-20)11-4-3-5-12(26-2)14(11)13/h3-6,24H,1-2H3
ASLUHBNDHOMXIJ-UHFFFAOYSA-N
COC1=CC=CC2=C1C(=C(C=C2C#N)C#N)C1=C(O)C(Br)=NN(C)C1=O
C18H11BrN4O3
null
null
4-(6-bromo-5-hydroxy-2-methyl-3-oxo-2,3-dihydropyridazin-4-yl)-5-methoxynaphthalene-1,3-dicarbonitrile
null
null
null
InChI=1S/C18H28N6O6S/c1-11(2)24-18(28)23(8-6-7-9-31(19,29)10-30-5)17(27)14(21-24)15(25)13-12(3)20-22(4)16(13)26/h11,19,26H,6-10H2,1-5H3
ASLUOJRRMXEZGL-UHFFFAOYSA-N
COC[S](=N)(=O)CCCCN1C(=O)N(N=C(C(=O)C2=C(O)N(C)N=C2C)C1=O)C(C)C
C18H28N6O6S
null
null
6-(5-hydroxy-1,3-dimethyl-1H-pyrazole-4-carbonyl)-4-{4-[imino(methoxymethyl)oxo-λ⁶-sulfanyl]butyl}-2-(propan-2-yl)-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
null
null
null
InChI=1S/C48H30N2/c1-2-13-37(14-3-1)49(38-15-8-12-35(29-38)36-23-20-31-10-4-5-11-34(31)28-36)39-26-24-32-21-22-33-25-27-43-42-18-9-17-41-40-16-6-7-19-45(40)50(47(41)42)48(43)46(33)44(32)30-39/h1-30H
ASLWJHBJOVAEFG-UHFFFAOYSA-N
C1=CC=C(C=C1)N(C1=CC(=CC=C1)C1=CC2=C(C=CC=C2)C=C1)C1=CC=C2C=CC3=C(C4=C(C=C3)C3=CC=CC5=C3N4C3=CC=CC=C53)C2=C1
C48H30N2
null
null
N-[3-(naphthalen-2-yl)phenyl]-N-phenyl-1-azaheptacyclo[14.10.1.0²,¹⁵.0³,¹².0⁴,⁹.0²⁰,²⁷.0²¹,²⁶]heptacosa-2(15),3(12),4,6,8,10,13,16,18,20(27),21,23,25-tridecaen-6-amine
null
null
null
InChI=1S/C22H39N/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-18-19-23-20-21(22)4-2/h18-20H,3-17H2,1-2H3
ASLXHEAZSGFMTE-UHFFFAOYSA-N
CCCCCCCCCCCCCCCC1=CC=NC=C1CC
C22H39N
null
null
3-ethyl-4-pentadecylpyridine
null
null
null
InChI=1S/C11H14ClN.C7H8O3S/c12-11-4-2-1-3-10(11)9-5-7-13-8-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,9,13H,5-8H2;2-5H,1H3,(H,8,9,10)
ASLXTSCCULCMAW-UHFFFAOYSA-N
CC1=CC=C(C=C1)S(=O)(=O)O.C1CNCCC1C2=CC=CC=C2Cl
C18H22ClNO3S
CC1=CC=C(C=C1)S(=O)(=O)O.C1CNCCC1C2=CC=CC=C2Cl
4-(2-chlorophenyl)piperidine;4-methylbenzenesulfonic acid
4-(2-chlorophenyl)piperidine; 4-methylbenzene-1-sulfonic acid
null
null
null
InChI=1S/C19H10ClF5N2O/c1-3-15-17(16-12(23)6-10(22)7-13(16)24)19(27(4-2)26-15)28-18-11(20)5-9(21)8-14(18)25/h1,5-8H,4H2,2H3
ASLZVFURCQUPKZ-UHFFFAOYSA-N
CCN1N=C(C#C)C(=C1OC1=C(Cl)C=C(F)C=C1F)C1=C(F)C=C(F)C=C1F
C19H10ClF5N2O
null
null
5-(2-chloro-4,6-difluorophenoxy)-1-ethyl-3-ethynyl-4-(2,4,6-trifluorophenyl)-1H-pyrazole
null
null
null
InChI=1S/C13H16Cl2N4O4/c1-2-22-13(21)19(12(20)18-6-4-3-5-7-18)23-9-8-10(14)16-17-11(9)15/h8H,2-7H2,1H3
ASMBIUYOQWLUIG-UHFFFAOYSA-N
CCOC(=O)N(OC1=C(Cl)N=NC(Cl)=C1)C(=O)N1CCCCC1
C13H16Cl2N4O4
null
null
ethyl N-[(3,6-dichloropyridazin-4-yl)oxy]-N-(piperidine-1-carbonyl)carbamate
null
null
null
InChI=1S/C18H21ClN2O2/c1-5-23-11-17(18(22)20-4)21-10-15(19)14-7-6-13(8-12(2)3)9-16(14)21/h6-11H,5H2,1-4H3,(H,20,22)/b17-11+
ASMGSSAULZZPMY-GZTJUZNOSA-N
CCO\C=C(\N1C=C(Cl)C2=CC=C(C=C(C)C)C=C12)C(=O)NC
C18H21ClN2O2
null
null
(2E)-2-[3-chloro-6-(2-methylprop-1-en-1-yl)-1H-indol-1-yl]-3-ethoxy-N-methylprop-2-enamide
null
null
null
InChI=1S/C19H12F5N5O3S/c1-2-33(31,32)14-4-3-13(16-12(21)5-10(20)6-26-16)27-17(14)29-8-11-7-25-15(19(22,23)24)9-28(11)18(29)30/h3-9H,2H2,1H3
ASMLIPNXYFZFOA-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C(C=C1)C1=C(F)C=C(F)C=N1)N1C=C2C=NC(=CN2C1=O)C(F)(F)F
C19H12F5N5O3S
null
null
2-[5-(ethanesulfonyl)-3',5'-difluoro-[2,2'-bipyridin]-6-yl]-6-(trifluoromethyl)-2H,3H-imidazo[1,5-a]pyrazin-3-one
null
null
null
InChI=1S/C18H20Cl3NO3/c1-5-17(4)9(2)8-12(23)14(16(17)25)15(24)11-6-7-13(18(19,20)21)22-10(11)3/h6-7,9,25H,5,8H2,1-4H3
ASMLYTFGXSIWTE-UHFFFAOYSA-N
CCC1(C)C(C)CC(=O)C(C(=O)C2=C(C)N=C(C=C2)C(Cl)(Cl)Cl)=C1O
C18H20Cl3NO3
null
null
4-ethyl-3-hydroxy-4,5-dimethyl-2-[2-methyl-6-(trichloromethyl)pyridine-3-carbonyl]cyclohex-2-en-1-one
null
null
null
InChI=1S/C144H227N41O40S/c1-16-76(10)115(182-110(195)67-159-122(205)103(63-111(196)197)175-137(220)105(68-186)179-120(203)89(148)62-85-65-155-71-160-85)141(224)177-102(58-81-28-18-17-19-29-81)135(218)185-116(80(14)189)142(225)178-104(64-112(198)199)134(217)181-107(70-188)138(221)174-101(61-84-39-45-88(192)46-40-84)133(...
ASMPWOPRNZFLIN-HBFZCAQJSA-N
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC1=CN=CN1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C...
C144H227N41O40S
null
null
(3S)-3-[({[(1S,2S)-1-{[(1S)-1-{[(1S,2R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[(carbamoylmethyl)carbamoyl]-3-methylbutyl]carbamoyl}-2-methylpropyl]carba...
null
null
null
InChI=1S/C27H21ClN10O/c28-21-11-16(19-4-2-1-3-18(19)15-37-10-9-32-27(37)30)5-6-22(21)35-26(39)23-14-34-36-38(23)24-12-20-17(13-33-24)7-8-31-25(20)29/h1-14H,15H2,(H2,29,31)(H2,30,32)(H,35,39)
ASMXOLZCMIQAGG-UHFFFAOYSA-N
NC1=NC=CN1CC1=C(C=CC=C1)C1=CC(Cl)=C(NC(=O)C2=CN=NN2C2=CC3=C(C=CN=C3N)C=N2)C=C1
C27H21ClN10O
null
null
N-{2'-[(2-amino-1H-imidazol-1-yl)methyl]-3-chloro-[1,1'-biphenyl]-4-yl}-1-(5-amino-2,6-naphthyridin-3-yl)-1H-1,2,3-triazole-5-carboxamide
null
null
null
InChI=1S/C25H25F3O2S/c1-6-14-9-12(2)18(20-16(27)10-15(26)11-17(20)28)13(3)19(14)21-22(29)24(4)7-8-25(5,31-24)23(21)30/h9-11,29H,6-8H2,1-5H3
ASMZULMPJPIGNG-UHFFFAOYSA-N
CCC1=CC(C)=C(C(C)=C1C1=C(O)C2(C)CCC(C)(S2)C1=O)C1=C(F)C=C(F)C=C1F
C25H25F3O2S
null
null
3-{4-ethyl-2',4',6'-trifluoro-2,6-dimethyl-[1,1'-biphenyl]-3-yl}-4-hydroxy-1,5-dimethyl-8-thiabicyclo[3.2.1]oct-3-en-2-one
null
null
null
InChI=1S/C42H41N3O6S/c1-27-6-5-7-37-38(27)45-41(51-37)33-18-22-35(23-19-33)44-40(47)36(26-28-8-10-32(11-9-28)39(46)43-24-25-52(48,49)50)31-14-12-29(13-15-31)30-16-20-34(21-17-30)42(2,3)4/h5-23,36H,24-26H2,1-4H3,(H,43,46)(H,44,47)(H,48,49,50)/t36-/m0/s1
ASNBDTDHFKIVQJ-BHVANESWSA-N
CC1=C2N=C(OC2=CC=C1)C1=CC=C(NC(=O)[C@@H](CC2=CC=C(C=C2)C(=O)NCC[S](O)(=O)=O)C2=CC=C(C=C2)C2=CC=C(C=C2)C(C)(C)C)C=C1
C42H41N3O6S
CC1=C2N=C(OC2=CC=C1)C1=CC=C(NC(=O)C(CC2=CC=C(C=C2)C(=O)NCCS(O)(=O)=O)C2=CC=C(C=C2)C2=CC=C(C=C2)C(C)(C)C)C=C1
2-[[4-[(2S)-2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(4-methyl-1,3-benzoxazol-2-yl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
2-({4-[(2S)-2-{4'-tert-butyl-[1,1'-biphenyl]-4-yl}-2-{[4-(4-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoyl}ethyl]phenyl}formamido)ethane-1-sulfonic acid
null
null
null
InChI=1S/C24H25N5O3S/c1-5-18-21(33-22-12-7-6-11-20(22)31-4)13-14-23(25-18)32-15-17-16(2)9-8-10-19(17)29-24(30)28(3)26-27-29/h6-14H,5,15H2,1-4H3
ASNBZZMUUPRZNL-UHFFFAOYSA-N
CCC1=NC(OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)=CC=C1SC1=C(OC)C=CC=C1
C24H25N5O3S
null
null
1-{2-[({6-ethyl-5-[(2-methoxyphenyl)sulfanyl]pyridin-2-yl}oxy)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H29FN2O.ClH/c1-17(2)19-9-8-18(3)16-22(19)26-15-14-24-10-12-25(13-11-24)21-7-5-4-6-20(21)23;/h4-9,16-17H,10-15H2,1-3H3;1H
ASNFGNMYQMYMMI-UHFFFAOYSA-N
CC1=CC(=C(C=C1)C(C)C)OCCN2CCN(CC2)C3=CC=CC=C3F.Cl
C22H30ClFN2O
CC1=CC(=C(C=C1)C(C)C)OCCN2CCN(CC2)C3=CC=CC=C3F.Cl
1-(2-fluorophenyl)-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperazine;hydrochloride
1-(2-fluorophenyl)-4-{2-[5-methyl-2-(propan-2-yl)phenoxy]ethyl}piperazine hydrochloride
{"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0001563","CHEMONTID:0000051","CHEMONTID:0002811","CHEMONTID:0000355","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000284","CHEMONTID:0003901","CHEMONTID:0001091","CHEMONTID:0000128","CHEMONTID:0003357","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:000223...
{"us":1}
null
InChI=1S/C24H19FO7/c1-4-20(26)29-12-15(13-30-21(27)5-2)14-7-8-16-17-9-10-18(31-22(28)6-3)23(25)24(17)32-19(16)11-14/h4-11,15H,1-3,12-13H2
ASNIRVXXIZJZQL-UHFFFAOYSA-N
FC1=C2OC3=CC(=CC=C3C2=CC=C1OC(=O)C=C)C(COC(=O)C=C)COC(=O)C=C
C24H19FO7
null
null
2-[10-fluoro-11-(prop-2-enoyloxy)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl]-3-(prop-2-enoyloxy)propyl prop-2-enoate
null
null
null
InChI=1S/C23H20N2O5/c1-29-20-10-8-16(9-11-20)22(27)25-19-13-17(23(28)30-2)12-18(14-19)24-21(26)15-6-4-3-5-7-15/h3-14H,1-2H3,(H,24,26)(H,25,27)
ASNJVXWWLGHAOT-UHFFFAOYSA-N
COC(=O)C1=CC(NC(=O)C2=CC=CC=C2)=CC(NC(=O)C2=CC=C(OC)C=C2)=C1
C23H20N2O5
COC1=CC=C(C=C1)C(=O)NC2=CC(=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)OC
methyl 3-benzamido-5-[(4-methoxybenzoyl)amino]benzoate
methyl 3-benzamido-5-(4-methoxybenzamido)benzoate
{"alternativeParents":["CHEMONTID:0001350","CHEMONTID:0000178","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000321","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0003416","CHEMONTID:0001663","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004713","intermediateNodes":[...
null
null
InChI=1S/C20H19BrN6O4S/c1-11-18(30-4)17(23-32-11)12-8-9-16(22-19(12)21)31-10-13-14(6-5-7-15(13)29-3)27-20(28)26(2)24-25-27/h5-9H,10H2,1-4H3
ASNKNSCPJQOEHV-UHFFFAOYSA-N
COC1=C(C)SN=C1C1=CC=C(OCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)N=C1Br
C20H19BrN6O4S
null
null
1-[2-({[6-bromo-5-(4-methoxy-5-methyl-1,2-thiazol-3-yl)pyridin-2-yl]oxy}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H20ClN5O3S/c1-12-6-5-7-16(27-21(28)26(3)24-25-27)15(12)11-30-17-9-8-14(10-13(17)2)20-23-19(29-4)18(22)31-20/h5-10H,11H2,1-4H3
ASNOZWLYFACHDB-UHFFFAOYSA-N
COC1=C(Cl)SC(=N1)C1=CC(C)=C(OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)C=C1
C21H20ClN5O3S
null
null
1-(2-{[4-(5-chloro-4-methoxy-1,3-thiazol-2-yl)-2-methylphenoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H35NO5S/c1-5-27-19(24)17(15(2)23)9-7-6-8-12-22-18-13-16-10-11-21(18,20(16,3)4)14-28(22,25)26/h16-18H,5-14H2,1-4H3/t16-,17-,18-,21-/m1/s1
ASNQHXSLKZCPQK-NEYJZJCJSA-N
[H][C@@]12CC[C@]3(C[S](=O)(=O)N(CCCCC[C@H](C(C)=O)C(=O)OCC)[C@]3([H])C1)C2(C)C
C21H35NO5S
[H]C12CCC3(CS(=O)(=O)N(CCCCCC(C(C)=O)C(=O)OCC)C3([H])C1)C2(C)C
null
ethyl (2R)-2-acetyl-7-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ⁶-thia-4-azatricyclo[5.2.1.0¹,⁵]decan-4-yl]heptanoate
null
null
null
InChI=1S/C23H23F5N2O5S2/c1-6-8-12-16(34-21(32)35-22(2,3)4)15(18(31)30(5)29-12)14-11-9-7-10-13(33-20(24)25)17(11)36-19(14)37-23(26,27)28/h7,9-10,20H,6,8H2,1-5H3
ASNRSKDHMFRVDN-UHFFFAOYSA-N
CCCC1=NN(C)C(=O)C(C2=C(SC(F)(F)F)SC3=C(OC(F)F)C=CC=C23)=C1OC(=O)OC(C)(C)C
C23H23F5N2O5S2
null
null
tert-butyl 5-[7-(difluoromethoxy)-2-[(trifluoromethyl)sulfanyl]-1-benzothiophen-3-yl]-1-methyl-6-oxo-3-propyl-1,6-dihydropyridazin-4-yl carbonate
null
null
null
InChI=1S/C24H19F4N5O2S/c1-13(2)16-5-4-6-20(33-23(34)32(3)30-31-33)18(16)12-35-21-8-7-14(9-19(21)24(26,27)28)17-10-15(11-29)36-22(17)25/h4-10,13H,12H2,1-3H3
ASNRUNYWGVWXJJ-UHFFFAOYSA-N
CC(C)C1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C=C1)C1=C(F)SC(=C1)C#N)C(F)(F)F
C24H19F4N5O2S
CC(C)C1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C=C1)C1=C(F)SC(=C1)C#N)C(F)(F)F
null
5-fluoro-4-(4-{[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)-6-(propan-2-yl)phenyl]methoxy}-3-(trifluoromethyl)phenyl)thiophene-2-carbonitrile
null
null
null
InChI=1S/C4H8O3Si/c1-3-4(5)7-8(2)6-3/h3,8H,1-2H3
ASNSIPOZKUDQAO-UHFFFAOYSA-N
CC1O[SiH](C)OC1=O
C4H8O3Si
null
null
2,5-dimethyl-1,3,2-dioxasilolan-4-one
null
null
null
InChI=1S/C44H24O2S/c1-3-12-28-26(10-1)40(25-20-21-35-33(24-25)44-37(46-35)23-22-36-43(44)30-14-5-7-17-34(30)45-36)27-11-2-4-13-29(27)41(28)32-16-9-19-39-42(32)31-15-6-8-18-38(31)47-39/h1-24H
ASNSOVXLXOFNBG-UHFFFAOYSA-N
C1=CC=C2C(=C1)C(=C3C=CC=CC3=C2C4=C5C6=CC=CC=C6SC5=CC=C4)C7=CC8=C(C=C7)OC9=C8C1=C(C=C9)OC2=CC=CC=C21
C44H24O2S
C1=CC=C2C(=C1)C(=C3C=CC=CC3=C2C4=C5C6=CC=CC=C6SC5=CC=C4)C7=CC8=C(C=C7)OC9=C8C1=C(C=C9)OC2=CC=CC=C21
5-(10-dibenzothiophen-1-ylanthracen-9-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
5-(10-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl}anthracen-9-yl)-9,14-dioxapentacyclo[11.7.0.0²,¹⁰.0³,⁸.0¹⁵,²⁰]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
null
null
null
InChI=1S/C20H24N2O4S/c1-13(2)21-27(25,26)22-18-8-6-17(7-9-18)19(23)10-5-16-11-14(3)20(24)15(4)12-16/h5-13,21-22,24H,1-4H3/b10-5+
ASNVGPDEFNNXGM-BJMVGYQFSA-N
CC1=CC(=CC(=C1O)C)/C=C/C(=O)C2=CC=C(C=C2)NS(=O)(=O)NC(C)C
C20H24N2O4S
Cc1cc(/C=C/C(=O)c2ccc(NS(=O)(=O)NC(C)C)cc2)cc(C)c1O
(E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(propan-2-ylsulfamoylamino)phenyl]prop-2-en-1-one
(2E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-(4-{[(propan-2-yl)sulfamoyl]amino}phenyl)prop-2-en-1-one
null
null
null
InChI=1S/C33H13F10N2O3P/c34-24-22(25(35)29(39)32(42)28(24)38)14-3-7-20-18(10-14)19-11-15(23-26(36)30(40)33(43)31(41)27(23)37)4-8-21(19)45(20)16-5-1-13(2-6-16)9-17(12-44)49(46,47)48/h1-11H,(H2,46,47,48)
ASNYEPQLMNIVII-UHFFFAOYSA-N
O[P](O)(=O)C(=CC1=CC=C(C=C1)N1C2=CC=C(C=C2C2=CC(=CC=C12)C1=C(F)C(F)=C(F)C(F)=C1F)C1=C(F)C(F)=C(F)C(F)=C1F)C#N
C33H13F10N2O3P
OP(O)(=O)C(=CC1=CC=C(C=C1)N1C2=CC=C(C=C2C2=CC(=CC=C12)C1=C(F)C(F)=C(F)C(F)=C1F)C1=C(F)C(F)=C(F)C(F)=C1F)C#N
null
(2-{4-[3,6-bis(2,3,4,5,6-pentafluorophenyl)-9H-carbazol-9-yl]phenyl}-1-cyanoeth-1-en-1-yl)phosphonic acid
null
null
null