Datasets:
PatSnap
/
chemical-structure

Dataset card Data Studio Files
xet
 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/C24H18F5N5O3/c1-36-18-11-17(34-12-20(32-33-34)24(27,28)29)19(37-2)10-15(18)13-6-3-4-8-16(13)31-23(35)21-14(22(25)26)7-5-9-30-21/h3-12,22H,1-2H3,(H,31,35)
AWROLLYJNYNCAF-UHFFFAOYSA-N
COC1=CC(=C(OC)C=C1N1C=C(N=N1)C(F)(F)F)C1=C(NC(=O)C2=C(C=CC=N2)C(F)F)C=CC=C1
C24H18F5N5O3
null
null
3-(difluoromethyl)-N-{2',5'-dimethoxy-4'-[4-(trifluoromethyl)-1H-1,2,3-triazol-1-yl]-[1,1'-biphenyl]-2-yl}pyridine-2-carboxamide
null
null
null
InChI=1S/C21H20BrF3N2O4/c1-4-27-19(28)17(15(10-26-27)31-20(29)30-5-2)16-12-7-6-8-14(21(23,24)25)13(12)9-11(3)18(16)22/h6-8,10-11H,4-5,9H2,1-3H3
AWRQSXIYGOZKGI-UHFFFAOYSA-N
CCOC(=O)OC1=C(C(=O)N(CC)N=C1)C1=C(Br)C(C)CC2=C(C=CC=C12)C(F)(F)F
C21H20BrF3N2O4
null
null
5-[2-bromo-3-methyl-5-(trifluoromethyl)-3,4-dihydronaphthalen-1-yl]-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl ethyl carbonate
null
null
null
InChI=1S/C26H29F3N4O6/c27-26(28,29)39-22-10-18(9-21(13-22)36-6-4-34)14-30-3-1-2-5-35-7-8-37-25-12-19(20-15-32-38-17-20)11-24-23(25)16-31-33-24/h9-13,15-17,30,34H,1-8,14H2,(H,31,33)
AWRWXJLNZSADJQ-UHFFFAOYSA-N
C1=C(C=C(C=C1OCCO)OC(F)(F)F)CNCCCCOCCOC2=CC(=CC3=C2C=NN3)C4=CON=C4
C26H29F3N4O6
C1=C(C=C(C=C1OCCO)OC(F)(F)F)CNCCCCOCCOC2=CC(=CC3=C2C=NN3)C4=CON=C4
2-[3-[[4-[2-[[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol
2-[3-({[4-(2-{[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]oxy}ethoxy)butyl]amino}methyl)-5-(trifluoromethoxy)phenoxy]ethan-1-ol
null
null
null
InChI=1S/C19H16ClN5O3S/c1-3-29(28)19-17(23-16-7-5-13(9-24(16)19)22-11(2)26)25-10-21-15-6-4-12(20)8-14(15)18(25)27/h4-10H,3H2,1-2H3,(H,22,26)
AWRZFXUCENHRJH-UHFFFAOYSA-N
CC[S](=O)C1=C(N=C2C=CC(NC(C)=O)=CN12)N1C=NC2=CC=C(Cl)C=C2C1=O
C19H16ClN5O3S
null
null
N-[2-(6-chloro-4-oxo-3,4-dihydroquinazolin-3-yl)-3-(ethanesulfinyl)imidazo[1,2-a]pyridin-6-yl]acetamide
null
null
null
InChI=1S/C19H24N2/c1-3-18(16-10-6-4-7-11-16)21-19(14-15(2)20-21)17-12-8-5-9-13-17/h3,5,8-9,12-14,16,18H,1,4,6-7,10-11H2,2H3/t18-/m1/s1
AWSAAECYAKDCSH-GOSISDBHSA-N
CC1=NN([C@H](C=C)C2CCCCC2)C(=C1)C1=CC=CC=C1
C19H24N2
null
null
1-[(1R)-1-cyclohexylprop-2-en-1-yl]-3-methyl-5-phenyl-1H-pyrazole
null
null
null
InChI=1S/C27H32FN3O6S/c1-3-36-27(35)23-21(14-31-10-11-37-18(13-31)7-8-22(33)34)29-26(25-17(15-32)9-12-38-25)30-24(23)19-5-4-6-20(28)16(19)2/h4-6,9,12,18,24,32H,3,7-8,10-11,13-15H2,1-2H3,(H,29,30)(H,33,34)/t18-,24?/m1/s1
AWSKBOYJASKGOW-QFADGXAASA-N
CCOC(=O)C1=C(CN2CCO[C@H](CCC(O)=O)C2)N=C(NC1C1=C(C)C(F)=CC=C1)C1=C(CO)C=CS1
C27H32FN3O6S
null
null
3-[(2R)-4-{[5-(ethoxycarbonyl)-6-(3-fluoro-2-methylphenyl)-2-[3-(hydroxymethyl)thiophen-2-yl]-1,6-dihydropyrimidin-4-yl]methyl}morpholin-2-yl]propanoic acid
null
null
null
InChI=1S/C26H23BrF2N4O3/c1-32(36-3)15-16-6-4-5-7-20(16)21-14-22(28)17(12-23(21)29)13-24(34)25-30-26(27)31-33(25)18-8-10-19(35-2)11-9-18/h4-12,14H,13,15H2,1-3H3
AWSLLRPXUDXMOF-UHFFFAOYSA-N
CON(C)CC1=C(C=CC=C1)C1=CC(F)=C(CC(=O)C2=NC(Br)=NN2C2=CC=C(OC)C=C2)C=C1F
C26H23BrF2N4O3
null
null
1-[3-bromo-1-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-2-(2,5-difluoro-2'-{[methoxy(methyl)amino]methyl}-[1,1'-biphenyl]-4-yl)ethan-1-one
null
null
null
InChI=1S/C14H9ClF2N4O4S/c1-5-8(15)12(25-14(23)24-2)21(11(5)22)13-19-10(20-26-13)9-7(17)3-6(16)4-18-9/h3-4,12H,1-2H3
AWSOODFWKOBREE-UHFFFAOYSA-N
COC(=O)OC1N(C2=NC(=NS2)C2=C(F)C=C(F)C=N2)C(=O)C(C)=C1Cl
C14H9ClF2N4O4S
null
null
3-chloro-1-[3-(3,5-difluoropyridin-2-yl)-1,2,4-thiadiazol-5-yl]-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl methyl carbonate
null
null
null
InChI=1S/C22H24N2O3/c1-16(17-8-3-2-4-9-17)23-15-14-22(20(23)12-7-13-21(22)25)18-10-5-6-11-19(18)24(26)27/h2-6,8-11,16,20H,7,12-15H2,1H3/t16-,20+,22+/m0/s1
AWSTXZXAFYHODE-SAWYMBPVSA-N
[H][C@@]12CCCC(=O)[C@]1(CCN2[C@@H](C)C1=CC=CC=C1)C1=C(C=CC=C1)[N](=O)=O
C22H24N2O3
[H]C12CCCC(=O)C1(CCN2C(C)C1=CC=CC=C1)C1=C(C=CC=C1)N(=O)=O
null
(3aR,7aR)-3a-(2-nitrophenyl)-1-[(1S)-1-phenylethyl]-octahydro-1H-indol-4-one
null
null
null
InChI=1S/C29H35N7O2/c30-20-21-5-4-6-24(19-21)36-28-25(27(32-36)22-8-13-31-14-9-22)12-18-35(29(28)38)33-16-10-23(11-17-33)34-15-3-1-2-7-26(34)37/h4-6,8-9,13-14,19,23H,1-3,7,10-12,15-18,20,30H2
AWSWJZXOCRYOMU-UHFFFAOYSA-N
NCC1=CC=CC(=C1)N1N=C(C2=C1C(=O)N(CC2)N1CCC(CC1)N1CCCCCC1=O)C1=CC=NC=C1
C29H35N7O2
null
null
1-(1-{1-[3-(aminomethyl)phenyl]-7-oxo-3-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl}piperidin-4-yl)azepan-2-one
null
null
null
InChI=1S/C18H26ClN3O/c1-3-4-5-11-18(13-9-10-13)12-22(2)17(21-23)20-15-8-6-7-14(19)16(15)18/h6-8,13,23H,3-5,9-12H2,1-2H3,(H,20,21)/t18-/m1/s1
AWSXJHZAALHQHR-GOSISDBHSA-N
CCCCC[C@@]1(CN(C)C(NC2=CC=CC(Cl)=C12)=NO)C1CC1
C18H26ClN3O
null
null
N-[(5R)-6-chloro-5-cyclopropyl-3-methyl-5-pentyl-2,3,4,5-tetrahydro-1H-1,3-benzodiazepin-2-ylidene]hydroxylamine
null
null
null
InChI=1S/C16H16BrClN4O3/c1-16(2,12-7-11(25-21-12)15(23)24-3)22-8-10(18)14(20-22)13-9(17)5-4-6-19-13/h4-6,8,11H,7H2,1-3H3
AWSZGTWXFKTKKD-UHFFFAOYSA-N
COC(=O)C1CC(=NO1)C(C)(C)N1C=C(Cl)C(=N1)C1=C(Br)C=CC=N1
C16H16BrClN4O3
null
null
methyl 3-{2-[3-(3-bromopyridin-2-yl)-4-chloro-1H-pyrazol-1-yl]propan-2-yl}-4,5-dihydro-1,2-oxazole-5-carboxylate
null
null
null
InChI=1S/C26H36N4O8S2/c1-5-17-38-25(31)19-27-26(32)24(15-8-20-6-9-21(10-7-20)28-39(3,33)34)30(2)16-18-37-23-13-11-22(12-14-23)29-40(4,35)36/h5-7,9-14,24,28-29H,1,8,15-19H2,2-4H3,(H,27,32)
AWTBOCOMWBHAIA-UHFFFAOYSA-N
CN(CCOC1=CC=C(N[S](C)(=O)=O)C=C1)C(CCC1=CC=C(N[S](C)(=O)=O)C=C1)C(=O)NCC(=O)OCC=C
C26H36N4O8S2
CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)C(CCC1=CC=C(NS(C)(=O)=O)C=C1)C(=O)NCC(=O)OCC=C
null
prop-2-en-1-yl 2-(2-{[2-(4-methanesulfonamidophenoxy)ethyl](methyl)amino}-4-(4-methanesulfonamidophenyl)butanamido)acetate
null
null
null
InChI=1S/C23H18F7N5O3S/c1-3-5-16-20(38-11-31-16)12-8-14(22(25,26)27)18(9-15(12)24)37-10-13-17(35-21(36)34(2)32-33-35)6-4-7-19(13)39-23(28,29)30/h4,6-9,11H,3,5,10H2,1-2H3
AWTDERBWKFOOSA-UHFFFAOYSA-N
CCCC1=C(OC=N1)C1=CC(=C(OCC2=C(C=CC=C2SC(F)(F)F)N2N=NN(C)C2=O)C=C1F)C(F)(F)F
C23H18F7N5O3S
null
null
1-(2-{[5-fluoro-4-(4-propyl-1,3-oxazol-5-yl)-2-(trifluoromethyl)phenoxy]methyl}-3-[(trifluoromethyl)sulfanyl]phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C49H31N5/c1-3-15-33(16-4-1)47-50-48(34-17-5-2-6-18-34)52-49(51-47)35-26-28-36(29-27-35)53-43-23-11-9-21-38(43)40-31-46-41(30-45(40)53)39-22-10-12-24-44(39)54(46)42-25-13-19-32-14-7-8-20-37(32)42/h1-31H
AWTGXNNWYWPSCK-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=C(C=C1)N1C2=CC=CC=C2C2=C1C=C1C(=C2)N(C2=CC=CC=C12)C1=CC=CC2=C1C=CC=C2
C49H31N5
C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=C(C=C3)N4C5=CC=CC=C5C6=C4C=C7C8=CC=CC=C8N(C7=C6)C9=CC=CC1=CC=CC=C19)C1=CC=CC=C1
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-naphthalen-1-ylindolo[3,2-b]carbazole
2-{4-[11-(naphthalen-1-yl)-5H,11H-indolo[3,2-b]carbazol-5-yl]phenyl}-4,6-diphenyl-1,3,5-triazine
null
null
null
InChI=1S/C50H85N9O11/c1-15-28(10)38(58-49(68)40(30(12)17-3)57-44(63)35(24-33-21-19-18-20-22-33)53-43(62)34(51)23-25(4)5)47(66)52-31(13)42(61)56-39(29(11)16-2)48(67)55-36(26(6)7)45(64)54-37(27(8)9)46(65)59-41(32(14)60)50(69)70/h18-22,25-32,34-41,60H,15-17,23-24,51H2,1-14H3,(H,52,66)(H,53,62)(H,54,64)(H,55,67)(H,56,61)(H...
AWTHALMCNSZIMC-OGKVBHKDSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
C50H85N9O11
null
null
(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S,3S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-phenylpropanamido]-3-methylpentanamido]-3-methylpentanamido]propanamido]-3-methylpentanamido]-3-methylbutanamido]-3-methylbutanamido]-3-hydroxybutanoic acid
null
null
null
InChI=1S/C19H17F4N5O5S/c1-2-27-34(30,31)13-7-12(33-14-5-3-4-6-24-14)9-25-17(13)28-11-26-15(8-16(28)29)32-10-19(22,23)18(20)21/h3-9,11,18,27H,2,10H2,1H3
AWTJXQVMLGUPMA-UHFFFAOYSA-N
CCN[S](=O)(=O)C1=C(N=CC(OC2=CC=CC=N2)=C1)N1C=NC(OCC(F)(F)C(F)F)=CC1=O
C19H17F4N5O5S
null
null
N-ethyl-2-[6-oxo-4-(2,2,3,3-tetrafluoropropoxy)-1,6-dihydropyrimidin-1-yl]-5-(pyridin-2-yloxy)pyridine-3-sulfonamide
null
null
null
InChI=1S/C38H70N12O13/c1-20(45-33(57)25(12-6-9-17-40)50-37(61)30(42)23(4)51)31(55)43-19-28(52)44-21(2)32(56)47-26(13-7-10-18-41)35(59)49-27(14-15-29(53)54)36(60)48-24(11-5-8-16-39)34(58)46-22(3)38(62)63/h20-27,30,51H,5-19,39-42H2,1-4H3,(H,43,55)(H,44,52)(H,45,57)(H,46,58)(H,47,56)(H,48,60)(H,49,59)(H,50,61)(H,53,54)(H,...
AWTRGPVXFOJQEQ-HDGDHFQXSA-N
C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(O)=O
C38H70N12O13
null
null
(4S)-4-{[(1S)-5-amino-1-{[(1S)-1-carboxyethyl]carbamoyl}pentyl]carbamoyl}-4-[(2S)-6-amino-2-[(2S)-2-{2-[(2S)-2-[(2S)-6-amino-2-[(2S,3R)-2-amino-3-hydroxybutanamido]hexanamido]propanamido]acetamido}propanamido]hexanamido]butanoic acid
null
null
null
InChI=1S/C11H11N3O4/c1-17-11(16)10(13-18-2)14-6-5-7-3-4-8(15)12-9(7)14/h3-6H,1-2H3,(H,12,15)/b13-10+
AWTRMBVQHLGUIG-JLHYYAGUSA-N
CO\N=C(\N1C=CC2=C1NC(=O)C=C2)C(=O)OC
C11H11N3O4
null
null
methyl (2E)-2-(methoxyimino)-2-{6-oxo-1H,6H,7H-pyrrolo[2,3-b]pyridin-1-yl}acetate
null
null
null
InChI=1S/C42H36NOP/c44-42(33-18-7-2-8-19-33)39-27-14-21-35-31-43(28-15-29-45(36-22-9-3-10-23-36)37-24-11-4-12-25-37)30-34-20-13-26-38(40(34)41(35)39)32-16-5-1-6-17-32/h1-14,16-27H,15,28-31H2
AWTSVFRGDHJIAJ-UHFFFAOYSA-N
O=C(C1=CC=CC=C1)C1=C2C(CN(CCCP(C3=CC=CC=C3)C3=CC=CC=C3)CC3=CC=CC(C4=CC=CC=C4)=C23)=CC=C1
C42H36NOP
null
null
3-benzoyl-9-[3-(diphenylphosphanyl)propyl]-15-phenyl-9-azatricyclo[9.4.0.0²,⁷]pentadeca-1(15),2,4,6,11,13-hexaene
null
null
null
InChI=1S/C16H24N2S2/c1-15(2,3)13(19)17-11-8-7-9-12(10-11)18-14(20)16(4,5)6/h7-10H,1-6H3,(H,17,19)(H,18,20)
AWUBEYPLNAHOPK-UHFFFAOYSA-N
CC(C)(C)C(=S)NC1=CC(NC(=S)C(C)(C)C)=CC=C1
C16H24N2S2
CC(C)(C)C(=S)NC1=CC(NC(=S)C(C)(C)C)=CC=C1
null
N-[3-(2,2-dimethylpropanethioamido)phenyl]-2,2-dimethylpropanethioamide
null
null
null
InChI=1S/C18H18F3N7O2S2/c1-4-12(13-8-15(19)32-24-13)22-23-17(30-16(20)21)31-9-11-10(2)6-5-7-14(11)28-18(29)27(3)25-26-28/h5-8,16H,4,9H2,1-3H3
AWUBGSMICVRPJD-UHFFFAOYSA-N
CCC(=NN=C(OC(F)F)SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C1=NSC(F)=C1
C18H18F3N7O2S2
null
null
1-[2-({[(difluoromethoxy)({2-[1-(5-fluoro-1,2-thiazol-3-yl)propylidene]hydrazin-1-ylidene})methyl]sulfanyl}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H13BrO2/c1-3-10-8-14(9-10,13(16)17-2)11-5-4-6-12(15)7-11/h1,4-7,10H,8-9H2,2H3
AWUCCBGFHSKQGI-UHFFFAOYSA-N
COC(=O)C1(CC(C1)C#C)C2=CC(=CC=C2)Br
C14H13BrO2
COC(=O)C1(CC(C1)C#C)C2=CC(=CC=C2)Br
methyl 1-(3-bromophenyl)-3-ethynylcyclobutane-1-carboxylate
methyl 1-(3-bromophenyl)-3-ethynylcyclobutane-1-carboxylate
null
null
null
InChI=1S/C26H22F6N4O4S/c1-3-35-22(14-9-15(25(27,28)29)11-16(10-14)26(30,31)32)33-12-19(23(35)37)21-24(41(38,39)4-2)36-13-18(40-17-5-6-17)7-8-20(36)34-21/h7-13,17H,3-6H2,1-2H3
AWUDTKCQXGPLGZ-UHFFFAOYSA-N
CCN1C(=O)C(=CN=C1C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=C(N2C=C(OC3CC3)C=CC2=N1)[S](=O)(=O)CC
C26H22F6N4O4S
CCN1C(=O)C(=CN=C1C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=C(N2C=C(OC3CC3)C=CC2=N1)S(=O)(=O)CC
null
2-[3,5-bis(trifluoromethyl)phenyl]-5-[6-cyclopropoxy-3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl]-3-ethyl-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C8H6O7S.4H2O/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;;;;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);4*1H2
AWUGZAIHACGLFY-UHFFFAOYSA-N
C1=C(C=C(C=C1C(=O)O)S(=O)(=O)O)C(=O)O.O.O.O.O
C8H14O11S
C1=C(C=C(C=C1C(=O)O)S(=O)(=O)O)C(=O)O.O.O.O.O
5-sulfobenzene-1,3-dicarboxylic acid;tetrahydrate
5-sulfobenzene-1,3-dicarboxylic acid tetrahydrate
null
null
null
InChI=1S/C6H17OP.3C2H6O/c1-6-7-8(2,3,4)5;3*1-2-3/h6H2,1-5H3;3*3H,2H2,1H3
AWUHDXYURPMBBW-UHFFFAOYSA-N
CCO.CCO.CCO.CCO[P](C)(C)(C)C
C12H35O4P
null
null
tris(ethanol); ethyl tetramethylphosphinite
null
null
null
InChI=1S/C36H26O8S3/c37-29-9-21-35(22-10-29)46(41,42)33-17-5-27(6-18-33)25-1-13-31(14-2-25)45(39,40)32-15-3-26(4-16-32)28-7-19-34(20-8-28)47(43,44)36-23-11-30(38)12-24-36/h1-24,37-38H
AWUKNYGVWXRISB-UHFFFAOYSA-N
OC1=CC=C(C=C1)[S](=O)(=O)C1=CC=C(C=C1)C1=CC=C(C=C1)[S](=O)(=O)C1=CC=C(C=C1)C1=CC=C(C=C1)[S](=O)(=O)C1=CC=C(O)C=C1
C36H26O8S3
null
null
4-[(4'-{[4'-(4-hydroxybenzenesulfonyl)-[1,1'-biphenyl]-4-yl]sulfonyl}-[1,1'-biphenyl]-4-yl)sulfonyl]phenol
null
null
null
InChI=1S/C10H9BrFN3O2/c11-5-6-1-3-13-9(8(6)12)15-4-2-7(16)14-10(15)17/h1,3H,2,4-5H2,(H,14,16,17)
AWULHLSCTDWHGC-UHFFFAOYSA-N
C1CN(C(=O)NC1=O)C2=NC=CC(=C2F)CBr
C10H9BrFN3O2
C1CN(C(=O)NC1=O)C2=NC=CC(=C2F)CBr
1-[4-(bromomethyl)-3-fluoropyridin-2-yl]-1,3-diazinane-2,4-dione
1-[4-(bromomethyl)-3-fluoropyridin-2-yl]-1,3-diazinane-2,4-dione
null
null
null
InChI=1S/C24H28ClNO3S/c1-7-16-18(26-21(30-16)14-10-11-15(25)13(4)12-14)17-19(27)23(5,6)22(29)24(8-2,9-3)20(17)28/h10-12,28H,7-9H2,1-6H3
AWULSHPEPUNPTG-UHFFFAOYSA-N
CCC1=C(N=C(S1)C1=CC(C)=C(Cl)C=C1)C1=C(O)C(CC)(CC)C(=O)C(C)(C)C1=O
C24H28ClNO3S
null
null
4-[2-(4-chloro-3-methylphenyl)-5-ethyl-1,3-thiazol-4-yl]-6,6-diethyl-5-hydroxy-2,2-dimethylcyclohex-4-ene-1,3-dione
null
null
null
InChI=1S/C29H34BrN7O3/c1-28(2,3)40-27(38)33-23-19-9-5-4-8-18(19)16-29(23)11-13-36(14-12-29)26-24(30)32-22-20(17-31)35-37(25(22)34-26)21-10-6-7-15-39-21/h4-5,8-9,21,23H,6-7,10-16H2,1-3H3,(H,33,38)/t21?,23-/m1/s1
AWUSNIYCGHAQHC-JFGZAKSSSA-N
CC(C)(C)OC(=O)N[C@@H]1C2=CC=CC=C2CC13CCN(CC3)C4=NC5=C(C(=NN5C6CCCCO6)C#N)N=C4Br
C29H34BrN7O3
CC(C)(C)OC(=O)NC1C2=CC=CC=C2CC13CCN(CC3)C4=NC5=C(C(=NN5C6CCCCO6)C#N)N=C4Br
tert-butyl N-[(1S)-1'-[5-bromo-3-cyano-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
tert-butyl N-[(3S)-1'-[5-bromo-3-cyano-1-(oxan-2-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-1,3-dihydrospiro[indene-2,4'-piperidin]-3-yl]carbamate
null
null
null
InChI=1S/C21H20ClFO4/c1-3-12-4-5-14(27-15-6-7-18(23)17(22)10-15)9-16(12)20-19(24)8-13(11-26-2)21(20)25/h4-7,9-10,13,24H,3,8,11H2,1-2H3
AWUVWLNKSXXSTQ-UHFFFAOYSA-N
CCC1=C(C=C(OC2=CC(Cl)=C(F)C=C2)C=C1)C1=C(O)CC(COC)C1=O
C21H20ClFO4
null
null
2-[5-(3-chloro-4-fluorophenoxy)-2-ethylphenyl]-3-hydroxy-5-(methoxymethyl)cyclopent-2-en-1-one
null
null
null
InChI=1S/C17H8Cl2F9NOS/c18-9-3-8(1-2-12(9)30-17(27,28)16(24,25)26)4-11(20)14-10(19)5-29-6-13(14)31-7-15(21,22)23/h1-6H,7H2
AWVBZFPFDUYQEO-UHFFFAOYSA-N
FC(=CC1=CC(Cl)=C(OC(F)(F)C(F)(F)F)C=C1)C1=C(Cl)C=NC=C1SCC(F)(F)F
C17H8Cl2F9NOS
null
null
3-chloro-4-{2-[3-chloro-4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1-fluoroethenyl}-5-[(2,2,2-trifluoroethyl)sulfanyl]pyridine
null
null
null
InChI=1S/C43H59NO3/c1-29(2)14-11-15-30(3)16-12-17-31(4)18-13-26-43(8)27-25-37-34(7)40(32(5)33(6)41(37)47-43)45-28-35-21-23-36(24-22-35)42-44-38-19-9-10-20-39(38)46-42/h9-10,19-24,29-31H,11-18,25-28H2,1-8H3/t30-,31-,43+/m0/s1
AWVDYRFAXPUTRK-LYPOMPFWSA-N
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@]1(C)CCC2=C(C)C(OCC3=CC=C(C=C3)C3=NC4=CC=CC=C4O3)=C(C)C(C)=C2O1
C43H59NO3
null
null
2-[4-({[(2R)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}methyl)phenyl]-1,3-benzoxazole
null
null
null
InChI=1S/C37H17F5N2S3/c38-31-30(32(39)34(41)35(42)33(31)40)29-23-13-11-21(43-23)27(25-9-3-15-45-25)19-7-1-5-17-18-6-2-8-20(37(18)47-36(17)19)28(26-10-4-16-46-26)22-12-14-24(29)44-22/h1-16,43H/b27-21+,28-22+,29-23+
AWVLAGISWQAAPY-LAMWADGTSA-N
FC1=C(F)C(F)=C(C(F)=C1F)C1=C2/N\C(\C=C2)=C(C2=CC=CS2)/C2=C3SC4=C(C=CC=C4C3=CC=C2)\C(C2=CC=CS2)=C2\C=CC\1=N2
C37H17F5N2S3
null
null
2-(2,3,4,5,6-pentafluorophenyl)-7,21-bis(thiophen-2-yl)-14-thia-25,26-diazahexacyclo[20.2.1.1³,⁶.0⁸,¹³.0¹²,¹⁶.0¹⁵,²⁰]hexacosa-1,3(26),4,6,8(13),9,11,15(20),16,18,21,23-dodecaene
null
null
null
InChI=1S/C23H21ClN4O5/c1-33-27-8-2-3-9-28-22(17-7-6-15(24)11-25-17)26-12-16(23(28)32)21(31)18-19(29)13-4-5-14(10-13)20(18)30/h3,6-9,11-14,29H,2,4-5,10H2,1H3
AWVMEESNSQILFS-UHFFFAOYSA-N
CON=CCC=CN1C(=O)C(=CN=C1C1=CC=C(Cl)C=N1)C(=O)C1=C(O)C2CCC(C2)C1=O
C23H21ClN4O5
null
null
2-(5-chloropyridin-2-yl)-5-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-ene-3-carbonyl}-3-[4-(methoxyimino)but-1-en-1-yl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C52H89N13O12S/c1-29(2)25-38(62-43(68)34(54)21-24-78-8)49(74)63-39(26-30(3)4)47(72)59-35(17-12-13-22-53)45(70)61-37(19-20-42(66)67)46(71)65-41(28-33-15-10-9-11-16-33)50(75)64-40(27-31(5)6)48(73)60-36(18-14-23-57-52(55)56)44(69)58-32(7)51(76)77/h9-11,15-16,29-32,34-41H,12-14,17-28,53-54H2,1-8H3,(H,58,69)(H,59,72...
AWVSHMJPXLLHFT-YEBJWTNYSA-N
CSCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(O)=O
C52H89N13O12S
null
null
(4S)-4-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-4-methylpentanamido]-4-methylpentanamido]hexanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-carboxyethyl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-phenylethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/3C25H27N2.Ir/c3*1-25(2)16-24-21(19-11-7-4-8-12-19)17-26-27(24)23-14-13-20(15-22(23)25)18-9-5-3-6-10-18;/h3*4,7-8,11-13,15,17-18H,3,5-6,9-10,16H2,1-2H3;/q3*-1;+3
AWVUASHUOBIIBM-UHFFFAOYSA-N
CC1(C)CC2=C(C=[N]3N2C2=C1C=C(C=[C-]2[Ir+3]3123[C-]4=CC(=CC5=C4N4C(CC5(C)C)=C(C=[N]14)C1=CC=CC=C1)C1CCCCC1)C1CCCCC1)C1=CC=CC=C1.CC1(C)CC4=C(C=[N]2N4C2=C1C=C(C=[C-]32)C1CCCCC1)C1=CC=CC=C1
C75H81IrN6
null
null
null
null
null
null
InChI=1S/C50H70Cl2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-39-29-31-41(45(51)37-39)43-33-35-48(54)50-44(34-36-47(53)49(43)50)42-32-30-40(38-46(42)52)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-38,53-54H,3-28H2,1-2H3
AWVYEFDKLFCRQX-UHFFFAOYSA-N
CCCCCCCCCCCCCCC1=CC(Cl)=C(C=C1)C1=CC=C(O)C2=C1C(O)=CC=C2C1=C(Cl)C=C(CCCCCCCCCCCCCC)C=C1
C50H70Cl2O2
null
null
4,8-bis(2-chloro-4-tetradecylphenyl)naphthalene-1,5-diol
null
null
null
InChI=1S/C17H20FN3O/c1-10(2)14-7-13(6-5-11(14)3)17(22)21-20-16-12(4)8-19-9-15(16)18/h5-10H,1-4H3,(H,19,20)(H,21,22)
AWWABJZLGXHILE-UHFFFAOYSA-N
CC(C)C1=C(C)C=CC(=C1)C(=O)NNC1=C(F)C=NC=C1C
C17H20FN3O
null
null
N'-(3-fluoro-5-methylpyridin-4-yl)-4-methyl-3-(propan-2-yl)benzohydrazide
null
null
null
InChI=1S/C17H16F6N4O2S/c1-6-3-10-8(4-9(6)18)5-11(30(10,28)29)13(14(19)20)26-16-25-7(2)12(15(24)27-16)17(21,22)23/h3-4,11,13-14H,5H2,1-2H3,(H3,24,25,26,27)
AWWAYFBZPRBWEO-UHFFFAOYSA-N
CC1=C(F)C=C2CC(C(NC3=NC(N)=C(C(C)=N3)C(F)(F)F)C(F)F)[S](=O)(=O)C2=C1
C17H16F6N4O2S
CC1=C(F)C=C2CC(C(NC3=NC(N)=C(C(C)=N3)C(F)(F)F)C(F)F)S(=O)(=O)C2=C1
null
2-(1-{[4-amino-6-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino}-2,2-difluoroethyl)-5-fluoro-6-methyl-2,3-dihydro-1λ⁶-benzothiophene-1,1-dione
null
null
null
InChI=1S/C27H30N6O4S/c1-4-38(35,36)31-27(34)22-16-21(19-10-11-23(28-17-19)32-12-14-37-15-13-32)24-25(18(2)3)30-33(26(24)29-22)20-8-6-5-7-9-20/h5-11,16-18H,4,12-15H2,1-3H3,(H,31,34)
AWWFYTIDQCSIDU-UHFFFAOYSA-N
CCS(=O)(=O)NC(=O)C1=NC2=C(C(=C1)C3=CN=C(C=C3)N4CCOCC4)C(=NN2C5=CC=CC=C5)C(C)C
C27H30N6O4S
CCS(=O)(=O)NC(=O)C1=NC2=C(C(=C1)C3=CN=C(C=C3)N4CCOCC4)C(=NN2C5=CC=CC=C5)C(C)C
N-ethylsulfonyl-4-(6-morpholin-4-ylpyridin-3-yl)-1-phenyl-3-propan-2-ylpyrazolo[3,4-b]pyridine-6-carboxamide
N-(ethanesulfonyl)-4-[6-(morpholin-4-yl)pyridin-3-yl]-1-phenyl-3-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-6-carboxamide
null
null
null
InChI=1S/C12H21N3O/c1-4-15-11(10-5-7-13-8-6-10)12(16-3)9(2)14-15/h10,13H,4-8H2,1-3H3
AWWGOFPCFZAPPE-UHFFFAOYSA-N
CCN1N=C(C)C(OC)=C1C1CCNCC1
C12H21N3O
CCN1C(=C(C(=N1)C)OC)C2CCNCC2
4-(2-ethyl-4-methoxy-5-methylpyrazol-3-yl)piperidine
4-(1-ethyl-4-methoxy-3-methyl-1H-pyrazol-5-yl)piperidine
{"alternativeParents":["CHEMONTID:0003899","CHEMONTID:0000195","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000128","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass...
{"ep":1,"us":2,"wo":2}
null
InChI=1S/C63H84N12O14/c1-37(2)29-47(57(82)72-50(32-40-23-25-42(77)26-24-40)58(83)73-49(31-39-17-7-4-8-18-39)60(85)75-53(36-76)63(88)89)70-61(86)51(33-41-35-67-45-21-10-9-19-43(41)45)74-59(84)48(30-38-15-5-3-6-16-38)71-56(81)46(22-12-14-28-65)68-62(87)52(34-54(78)79)69-55(80)44(66)20-11-13-27-64/h3-10,15-19,21,23-26,35,...
AWWHBRDGXKDKMC-XNFMYTGYSA-N
CC(C)C[C@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(O)=O
C63H84N12O14
null
null
(3S)-3-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-phenylethyl]carbamoyl}pentyl]carbamoyl}-3-[(2S)-2,6-diaminohexanamido]propanoic acid
null
null
null
InChI=1S/C23H17F4N5O4S/c1-29(2)37(34,35)21-20(32-12-15-11-14(23(25,26)27)9-10-30(15)22(32)33)28-19-8-7-16(13-31(19)21)36-18-6-4-3-5-17(18)24/h3-13H,1-2H3
AWWHKPHUXHRKNL-UHFFFAOYSA-N
CN(C)[S](=O)(=O)C1=C(N=C2C=CC(OC3=C(F)C=CC=C3)=CN12)N1C=C2C=C(C=CN2C1=O)C(F)(F)F
C23H17F4N5O4S
null
null
6-(2-fluorophenoxy)-N,N-dimethyl-2-[3-oxo-7-(trifluoromethyl)-2H,3H-imidazo[1,5-a]pyridin-2-yl]imidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C40H71BrO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(42-38-39(37-41)43-40)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,39H,3-10,15-16,21-38H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
AWWIOLHPBVNHSY-MAZCIEHSSA-N
CCCCC\C=C/C\C=C/CCCCCCCCC1(CCCCCCCC\C=C/C\C=C/CCCCC)OCC(CBr)O1
C40H71BrO2
CCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OCC(CBr)O1
4-(bromomethyl)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane
4-(bromomethyl)-2,2-bis[(9Z,12Z)-octadeca-9,12-dien-1-yl]-1,3-dioxolane
{"intermediateNodes":["CHEMONTID:0001656"],"alternativeParents":["CHEMONTID:0001316","CHEMONTID:0004140","CHEMONTID:0001515","CHEMONTID:0004150","CHEMONTID:0001025"],"substituents":["Ketal","Meta-dioxolane","Oxacycle","Organoheterocyclic compound","Hydrocarbon derivative","Organobromide","Organohalogen compound","Alkyl...
{"wo":3,"ep":4,"us":6}
null
InChI=1S/C10H16IN3O4/c1-4-17-10(18-5-2)8-9(11)14(13-12-8)6-7(15)16-3/h10H,4-6H2,1-3H3
AWWJQLMRCNVZKB-UHFFFAOYSA-N
CCOC(OCC)C1=C(I)N(CC(=O)OC)N=N1
C10H16IN3O4
null
null
methyl 2-[4-(diethoxymethyl)-5-iodo-1H-1,2,3-triazol-1-yl]acetate
null
null
null
InChI=1S/C18H17F3N6O6S2/c1-3-34(30,31)11-6-7-12(25(2)15(28)10-4-5-10)22-14(11)27-17(29)26-9-8-13(23-16(26)24-27)35(32,33)18(19,20)21/h6-10H,3-5H2,1-2H3
AWWJSWRAMKNZSE-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C(C=C1)N(C)C(=O)C1CC1)N1N=C2N=C(C=CN2C1=O)[S](=O)(=O)C(F)(F)F
C18H17F3N6O6S2
null
null
N-[5-(ethanesulfonyl)-6-{3-oxo-7-trifluoromethanesulfonyl-2H,3H-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl}pyridin-2-yl]-N-methylcyclopropanecarboxamide
null
null
null
InChI=1S/C18H16N2O6/c1-8(21)12-9(2)26-15(10-4-6-11(25-3)7-5-10)13(12)14-16(22)19-18(24)20-17(14)23/h4-7,14H,1-3H3,(H2,19,20,22,23,24)
AWWMLPZXCGTESL-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1=C(C2C(=O)NC(=O)NC2=O)C(C(C)=O)=C(C)O1
C18H16N2O6
null
null
5-[4-acetyl-2-(4-methoxyphenyl)-5-methylfuran-3-yl]-1,3-diazinane-2,4,6-trione
null
null
null
InChI=1S/C33H29NO5/c1-36-28-14-4-24(5-15-28)8-22-32(26-10-18-30(38-3)19-11-26)34-39-31-20-12-27(13-21-31)33(35)23-9-25-6-16-29(37-2)17-7-25/h4-23H,1-3H3/b22-8+,23-9+,34-32+
AWWMMNWVHBQRLP-QPZFZZLASA-N
COC1=CC=C(\C=C\C(=O)C2=CC=C(O\N=C(/C=C/C3=CC=C(OC)C=C3)\C3=CC=C(OC)C=C3)C=C2)C=C1
C33H29NO5
COC1=CC=C(C=CC(=O)C2=CC=C(ON=C(C=CC3=CC=C(OC)C=C3)C3=CC=C(OC)C=C3)C=C2)C=C1
null
(2E)-1-(4-{[(E)-[(2E)-1,3-bis(4-methoxyphenyl)prop-2-en-1-ylidene]amino]oxy}phenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
null
null
null
InChI=1S/C25H33NO3Si/c1-8-20(26-23(27)29-24(2,3)4)19-28-30(25(5,6)7,21-15-11-9-12-16-21)22-17-13-10-14-18-22/h1,9-18,20H,19H2,2-7H3,(H,26,27)/t20-/m0/s1
AWWOAJQILYMQPM-FQEVSTJZSA-N
CC(C)(C)OC(=O)N[C@H](CO[Si](C1=CC=CC=C1)(C2=CC=CC=C2)C(C)(C)C)C#C
C25H33NO3Si
CC(C)(C)OC(=O)NC(CO[Si](C1=CC=CC=C1)(C2=CC=CC=C2)C(C)(C)C)C#C
tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-yn-2-yl]carbamate
tert-butyl N-[(2S)-1-[(tert-butyldiphenylsilyl)oxy]but-3-yn-2-yl]carbamate
{"alternativeParents":["CHEMONTID:0002279","CHEMONTID:0001162","CHEMONTID:0003200","CHEMONTID:0004445","CHEMONTID:0003998","CHEMONTID:0004478","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0003196","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"ep":1}
null
InChI=1S/2C12H17NO5.C2H2O4/c2*1-7(14)18-12-10(16-2)4-8(9(15)6-13)5-11(12)17-3;3-1(4)2(5)6/h2*4-5,9,15H,6,13H2,1-3H3;(H,3,4)(H,5,6)
AWWPFKPBUXDQPW-UHFFFAOYSA-N
OC(=O)C(O)=O.COC1=CC(=CC(OC)=C1OC(C)=O)C(O)CN.COC1=CC(=CC(OC)=C1OC(C)=O)C(O)CN
C26H36N2O14
null
null
bis(4-(2-amino-1-hydroxyethyl)-2,6-dimethoxyphenyl acetate); oxalic acid
null
null
null
InChI=1S/C15H14O/c16-10-12-5-3-7-15-13-6-2-1-4-11(13)8-9-14(12)15/h1-2,4,6,8-10,12H,3,5,7H2/t12-/m0/s1
AWWSSGZEKWWZAZ-LBPRGKRZSA-N
O=C[C@@H]1CCCC2=C1C=CC1=CC=CC=C21
C15H14O
O=CC1CCCC2=C1C=CC1=CC=CC=C21
null
(1R)-1,2,3,4-tetrahydrophenanthrene-1-carbaldehyde
null
null
null
InChI=1S/C23H28ClF2N3O/c24-19-7-5-17(6-8-19)14-18-4-3-13-29(16-18)12-2-1-11-27-23(30)28-22-10-9-20(25)15-21(22)26/h5-10,15,18H,1-4,11-14,16H2,(H2,27,28,30)
AWWWHPVVSBJXOF-UHFFFAOYSA-N
FC1=CC(F)=C(NC(=O)NCCCCN2CCCC(CC3=CC=C(Cl)C=C3)C2)C=C1
C23H28ClF2N3O
null
null
1-(4-{3-[(4-chlorophenyl)methyl]piperidin-1-yl}butyl)-3-(2,4-difluorophenyl)urea
null
null
null
InChI=1S/C25H20ClN5O2/c1-15-4-3-9-28-24(15)14-33-19-6-8-23(21(26)11-19)31-25-17(12-27)13-29-22-7-5-18(10-20(22)25)30-16(2)32/h3-11,13H,14H2,1-2H3,(H,29,31)(H,30,32)
AWWWJSNOSOGXAA-UHFFFAOYSA-N
CC1=C(N=CC=C1)COC2=CC(=C(C=C2)NC3=C4C=C(C=CC4=NC=C3C#N)NC(=O)C)Cl
C25H20ClN5O2
CC1=C(N=CC=C1)COC2=CC(=C(C=C2)NC3=C4C=C(C=CC4=NC=C3C#N)NC(=O)C)Cl
N-[4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyanoquinolin-6-yl]acetamide
N-[4-({2-chloro-4-[(3-methylpyridin-2-yl)methoxy]phenyl}amino)-3-cyanoquinolin-6-yl]acetamide
null
null
null
InChI=1S/C25H23ClF6N6O2S/c1-5-14-8-7-9-18(38-23(39)36(4)34-35-38)15(14)12-41-20-11-17(26)19(10-16(20)24(27,28)29)37-22(40-6-2)21(13(3)33-37)25(30,31)32/h7-11H,5-6,12H2,1-4H3
AWXBDMLDFDFWFX-UHFFFAOYSA-N
CCOC1=C(C(C)=NN1C1=CC(=C(SCC2=C(C=CC=C2CC)N2N=NN(C)C2=O)C=C1Cl)C(F)(F)F)C(F)(F)F
C25H23ClF6N6O2S
null
null
1-{2-[({5-chloro-4-[5-ethoxy-3-methyl-4-(trifluoromethyl)-1H-pyrazol-1-yl]-2-(trifluoromethyl)phenyl}sulfanyl)methyl]-3-ethylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H22F4N6O2/c1-3-13-5-4-6-18(34-23(35)33(2)31-32-34)17(13)12-36-19-10-9-15(11-16(19)14-7-8-14)20-21(24(26,27)28)30-22(25)29-20/h4-6,9-11,14H,3,7-8,12H2,1-2H3,(H,29,30)
AWXBLWKNHKHVEN-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C=C1)C1=C(N=C(F)N1)C(F)(F)F)C1CC1
C24H22F4N6O2
null
null
1-[2-({2-cyclopropyl-4-[2-fluoro-4-(trifluoromethyl)-1H-imidazol-5-yl]phenoxy}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H16ClF4N3O5S2/c19-10-5-11(20)12(25-15(27)7-14(18(21,22)23)26(24)17(25)29)6-13(10)32-8-16(28)31-9-1-3-33(30)4-2-9/h5-7,9H,1-4,8,24H2
AWXCSNJEMAQYLT-UHFFFAOYSA-N
NN1C(=O)N(C(=O)C=C1C(F)(F)F)C1=CC(SCC(=O)OC2CC[S](=O)CC2)=C(Cl)C=C1F
C18H16ClF4N3O5S2
null
null
1-oxo-1λ⁴-thian-4-yl 2-({5-[3-amino-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]-2-chloro-4-fluorophenyl}sulfanyl)acetate
null
null
null
InChI=1S/C27H25N5O5S/c33-24(19-10-13-32(15-21(19)25(34)31-36)27(35)26-29-12-14-38-26)30-18-8-6-17(7-9-18)16-37-23-5-1-4-22-20(23)3-2-11-28-22/h1-9,11-12,14,19,21,36H,10,13,15-16H2,(H,30,33)(H,31,34)/t19-,21-/m0/s1
AWXJBXYMSHLWRK-FPOVZHCZSA-N
ONC(=O)[C@H]1CN(CC[C@@H]1C(=O)NC1=CC=C(COC2=CC=CC3=C2C=CC=N3)C=C1)C(=O)C1=NC=CS1
C27H25N5O5S
null
null
(3R,4S)-N3-hydroxy-N4-{4-[(quinolin-5-yloxy)methyl]phenyl}-1-(1,3-thiazole-2-carbonyl)piperidine-3,4-dicarboxamide
null
null
null
InChI=1S/C19H13F5N8O/c1-31-7-10(13(29-31)19(22,23)24)18(33)26-11-6-4-3-5-9(11)16-27-14(20)12(15(21)28-16)17-25-8-32(2)30-17/h3-8H,1-2H3,(H,26,33)
AWXNUVPICGHNAN-UHFFFAOYSA-N
CN1C=NC(=N1)C1=C(F)N=C(N=C1F)C1=C(NC(=O)C2=CN(C)N=C2C(F)(F)F)C=CC=C1
C19H13F5N8O
null
null
N-{2-[4,6-difluoro-5-(1-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-2-yl]phenyl}-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C49H41NSSi/c1-49(45-23-8-6-21-43(45)44-22-7-9-24-46(44)49)38-17-13-19-41(33-38)50(39-28-26-34(27-29-39)35-15-12-20-42(31-35)52(2,3)4)40-18-11-16-36(30-40)48-32-37-14-5-10-25-47(37)51-48/h5-33H,1-4H3
AWXQFMFESXVAOL-UHFFFAOYSA-N
CC1(C2=CC=CC=C2C2=CC=CC=C12)C1=CC(=CC=C1)N(C1=CC=C(C=C1)C1=CC(=CC=C1)[Si](C)(C)C)C1=CC(=CC=C1)C1=CC2=CC=CC=C2S1
C49H41NSSi
CC1(C2=CC=CC=C2C2=CC=CC=C12)C1=CC(=CC=C1)N(C1=CC=C(C=C1)C1=CC(=CC=C1)[Si](C)(C)C)C1=CC(=CC=C1)C1=CC2=CC=CC=C2S1
null
N-[3-(1-benzothiophen-2-yl)phenyl]-N-[3-(9-methyl-9H-fluoren-9-yl)phenyl]-3'-(trimethylsilyl)-[1,1'-biphenyl]-4-amine
null
null
null
InChI=1S/C14H12Cl2O4/c1-19-12(17)14(13(18)20-2)7-8(14)6-9-10(15)4-3-5-11(9)16/h3-6H,7H2,1-2H3/b8-6+
AWXRAHNENGUNNY-SOFGYWHQSA-N
COC(=O)C1(C\C1=C/C1=C(Cl)C=CC=C1Cl)C(=O)OC
C14H12Cl2O4
COC(=O)C1(CC1=CC1=C(Cl)C=CC=C1Cl)C(=O)OC
dimethyl (2E)-2-[(2,6-dichlorophenyl)methylidene]cyclopropane-1,1-dicarboxylate
1,1-dimethyl (2E)-2-[(2,6-dichlorophenyl)methylidene]cyclopropane-1,1-dicarboxylate
{"alternativeParents":["CHEMONTID:0000346","CHEMONTID:0002524","CHEMONTID:0001030","CHEMONTID:0003416","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002564","intermediateNodes":["CHEMONTID:0001099"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromati...
null
null
InChI=1S/C14H20NPS3/c1-4-12(3)19-16(17,5-2)18-11-14-8-6-13(10-15)7-9-14/h6-9,12H,4-5,11H2,1-3H3
AWXSTVBIHUSLKN-UHFFFAOYSA-N
CCC(C)S[P](=S)(CC)SCC1=CC=C(C=C1)C#N
C14H20NPS3
null
null
4-({[(butan-2-ylsulfanyl)(ethyl)sulfanylidene-λ⁵-phosphanyl]sulfanyl}methyl)benzonitrile
null
null
null
InChI=1S/C9H10N2O.Ag/c1-6(12)9-10-7-4-2-3-5-8(7)11-9;/h2-6,12H,1H3,(H,10,11);/t6-;/m1./s1
AWXVHJMPFLDOFS-FYZOBXCZSA-N
[Ag].C[C@@H](O)C1=NC2=CC=CC=C2N1
C9H10AgN2O
null
null
(1R)-1-(1H-1,3-benzodiazol-2-yl)ethan-1-ol silver
null
null
null
InChI=1S/C17H14N2O3/c1-21-15-6-4-3-5-12(15)16-13(17(20)22-2)9-11-7-8-18-10-14(11)19-16/h3-10H,1-2H3
AWXVHOINSILKKL-UHFFFAOYSA-N
COC1=CC=CC=C1C2=C(C=C3C=CN=CC3=N2)C(=O)OC
C17H14N2O3
COC1=CC=CC=C1C2=C(C=C3C=CN=CC3=N2)C(=O)OC
methyl 2-(2-methoxyphenyl)-1,7-naphthyridine-3-carboxylate
methyl 2-(2-methoxyphenyl)-1,7-naphthyridine-3-carboxylate
null
null
null
InChI=1S/C19H17BrClIN2O4/c1-3-24-18(25)15(16(17(22)23-24)28-19(26)27-4-2)14-12-9-11(21)7-5-10(12)6-8-13(14)20/h5,7,9H,3-4,6,8H2,1-2H3
AWXZZAWGETXSAU-UHFFFAOYSA-N
CCOC(=O)OC1=C(C(=O)N(CC)N=C1I)C1=C(Br)CCC2=CC=C(Cl)C=C12
C19H17BrClIN2O4
null
null
5-(2-bromo-7-chloro-3,4-dihydronaphthalen-1-yl)-1-ethyl-3-iodo-6-oxo-1,6-dihydropyridazin-4-yl ethyl carbonate
null
null
null
InChI=1S/C23H18BClF4N2O2/c1-31(12-14-2-6-16(25)7-3-14)30-22(15-4-8-17(26)9-5-15)21-18-13-33-24(32)20(18)11-10-19(21)23(27,28)29/h2-11,32H,12-13H2,1H3
AWYDJUJGZFGIND-UHFFFAOYSA-N
CN(CC1=CC=C(Cl)C=C1)N=C(C1=CC=C(F)C=C1)C1=C2COB(O)C2=CC=C1C(F)(F)F
C23H18BClF4N2O2
null
null
4-({2-[(4-chlorophenyl)methyl]-2-methylhydrazin-1-ylidene}(4-fluorophenyl)methyl)-5-(trifluoromethyl)-1,3-dihydro-2,1-benzoxaborol-1-ol
null
null
null
InChI=1S/C12H11N3OS/c13-12(17)15-14-7-8-5-6-11(16)10-4-2-1-3-9(8)10/h1-7,16H,(H3,13,15,17)/b14-7+
AWYGMKVMZSCTSJ-VGOFMYFVSA-N
NC(=S)N\N=C\C1=CC=C(O)C2=C1C=CC=C2
C12H11N3OS
null
null
[(E)-[(4-hydroxynaphthalen-1-yl)methylidene]amino]thiourea
null
null
null
InChI=1S/C16H15F3N8O3S/c1-3-31(29,30)13-12(22-10-6-20-4-5-26(10)13)27-7-9-11(24-15(27)28)23-14(25(9)2)21-8-16(17,18)19/h4-7H,3,8H2,1-2H3,(H,21,23,24,28)
AWYGPTBUUCJNHO-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=NC=CN12)N1C=C2N(C)C(NCC(F)(F)F)=NC2=NC1=O
C16H15F3N8O3S
null
null
1-[3-(ethanesulfonyl)imidazo[1,2-a]pyrazin-2-yl]-7-methyl-8-[(2,2,2-trifluoroethyl)amino]-2,7-dihydro-1H-purin-2-one
null
null
null
InChI=1S/C25H27FN4O3S/c1-7-32-24-16(4)23(17(5)34-24)18-11-15(3)22(12-20(18)26)33-13-19-14(2)9-8-10-21(19)30-25(31)29(6)27-28-30/h8-12H,7,13H2,1-6H3
AWYGYWRMKHCWGN-UHFFFAOYSA-N
CCOC1=C(C)C(=C(C)S1)C1=CC(C)=C(OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)C=C1F
C25H27FN4O3S
null
null
1-(2-{[4-(5-ethoxy-2,4-dimethylthiophen-3-yl)-5-fluoro-2-methylphenoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C29H38N8O4/c1-35-26(32-33-34-35)24-6-5-23(17-25(24)27(38)37-11-14-40-15-12-37)30-28(39)31-29(8-3-9-29)20-36-10-2-4-21(18-36)16-22-7-13-41-19-22/h5-7,13,17,19,21H,2-4,8-12,14-16,18,20H2,1H3,(H2,30,31,39)
AWYIMUWDJCIFMQ-UHFFFAOYSA-N
CN1N=NN=C1C1=C(C=C(NC(=O)NC2(CN3CCCC(CC4=COC=C4)C3)CCC2)C=C1)C(=O)N1CCOCC1
C29H38N8O4
null
null
3-[1-({3-[(furan-3-yl)methyl]piperidin-1-yl}methyl)cyclobutyl]-1-[4-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)-3-(morpholine-4-carbonyl)phenyl]urea
null
null
null
InChI=1S/C22H20ClN7O2/c1-24-21(31)15-5-3-4-6-19(15)28-20-17(23)12-26-22(29-20)30-27-11-13-10-25-18-8-7-14(32-2)9-16(13)18/h3-12,25H,1-2H3,(H,24,31)(H2,26,28,29,30)/b27-11+
AWYIOBZQXLFJCE-LUOAPIJWSA-N
CNC(=O)C1=C(NC2=NC(N\N=C\C3=CNC4=CC=C(OC)C=C34)=NC=C2Cl)C=CC=C1
C22H20ClN7O2
CNC(=O)C1=C(NC2=NC(NN=CC3=CNC4=CC=C(OC)C=C34)=NC=C2Cl)C=CC=C1
null
2-({5-chloro-2-[(E)-2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazin-1-yl]pyrimidin-4-yl}amino)-N-methylbenzamide
null
null
null
InChI=1S/C18H27N3O2/c1-12(2)7-13(10-19)8-18(23)20-6-5-14-11-21-17-4-3-15(22)9-16(14)17/h3-4,9,11-13,21-22H,5-8,10,19H2,1-2H3,(H,20,23)/t13-/m0/s1
AWYLGWHVQUIXAN-ZDUSSCGKSA-N
CC(C)C[C@@H](CC(=O)NCCC1=CNC2=C1C=C(C=C2)O)CN
C18H27N3O2
CC(C)C[C@H](CN)CC(=O)NCCc1c[nH]c2ccc(O)cc12
(3S)-3-(aminomethyl)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-5-methylhexanamide
(3S)-3-(aminomethyl)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-5-methylhexanamide
{"alternativeParents":["CHEMONTID:0001880","CHEMONTID:0004162","CHEMONTID:0004196","CHEMONTID:0004646","CHEMONTID:0002257","CHEMONTID:0001096","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0004271","...
null
null
InChI=1S/C13H8F12O8/c14-10(15,16)5(26)30-1-9(2-31-6(27)11(17,18)19,3-32-7(28)12(20,21)22)4-33-8(29)13(23,24)25/h1-4H2
AWYLPMCTCHYWJN-UHFFFAOYSA-N
C(C(COC(=O)C(F)(F)F)(COC(=O)C(F)(F)F)COC(=O)C(F)(F)F)OC(=O)C(F)(F)F
C13H8F12O8
C(C(COC(=O)C(F)(F)F)(COC(=O)C(F)(F)F)COC(=O)C(F)(F)F)OC(=O)C(F)(F)F
[3-(2,2,2-trifluoroacetyl)oxy-2,2-bis[(2,2,2-trifluoroacetyl)oxymethyl]propyl] 2,2,2-trifluoroacetate
3-[(2,2,2-trifluoroacetyl)oxy]-2,2-bis({[(2,2,2-trifluoroacetyl)oxy]methyl})propyl 2,2,2-trifluoroacetate
null
null
null
InChI=1S/C12H11N5O2/c13-7-9-3-4-11(18)17(15-9)6-5-10-14-12(16-19-10)8-1-2-8/h3-4,8H,1-2,5-6H2
AWYMCYHXBYFQTA-UHFFFAOYSA-N
O=C1C=CC(=NN1CCC1=NC(=NO1)C1CC1)C#N
C12H11N5O2
null
null
1-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-6-oxo-1,6-dihydropyridazine-3-carbonitrile
null
null
null
InChI=1S/C18H18N4O4S/c23-18(15-13-16(26-22-15)14-7-2-1-3-8-14)20-11-6-12-21-27(24,25)17-9-4-5-10-19-17/h1-5,7-10,13,21H,6,11-12H2,(H,20,23)
AWYNTVKNONIOQT-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC(=NO2)C(=O)NCCCNS(=O)(=O)C3=CC=CC=N3
C18H18N4O4S
C1=CC=C(C=C1)C2=CC(=NO2)C(=O)NCCCNS(=O)(=O)C3=CC=CC=N3
5-phenyl-N-[3-(pyridin-2-ylsulfonylamino)propyl]-1,2-oxazole-3-carboxamide
5-phenyl-N-[3-(pyridine-2-sulfonamido)propyl]-1,2-oxazole-3-carboxamide
null
{"wo":1}
null
InChI=1S/C26H31N5O5/c1-16(21-9-7-8-10-22(21)25(31-36-6)26(32)27-2)28-29-23(17-11-12-17)24(30-35-5)18-13-19(33-3)15-20(14-18)34-4/h7-10,13-15,17H,11-12H2,1-6H3,(H,27,32)/b28-16+,29-23+,30-24+,31-25+
AWYPUMWIMBNOCN-ZULPVWPCSA-N
CNC(=O)C(=N\OC)\C1=C(C=CC=C1)/C(/C)=N/N=C(\C1CC1)/C(=N/OC)/C1=CC(OC)=CC(OC)=C1
C26H31N5O5
CNC(=O)C(=NOC)C1=C(C=CC=C1)C(C)=NN=C(C1CC1)C(=NOC)C1=CC(OC)=CC(OC)=C1
null
(2E)-2-{2-[(1E)-1-[(E)-2-[(2E)-1-cyclopropyl-2-(3,5-dimethoxyphenyl)-2-(methoxyimino)ethylidene]hydrazin-1-ylidene]ethyl]phenyl}-2-(methoxyimino)-N-methylacetamide
null
null
null
InChI=1S/C19H14ClF4N7O3/c1-29-18(32)31(28-27-29)14-8-10(21)7-13(20)11(14)9-34-16-5-6-30(26-16)15-4-3-12(19(22,23)24)17(25-15)33-2/h3-8H,9H2,1-2H3
AWYPXNYGDKVJIL-UHFFFAOYSA-N
COC1=NC(=CC=C1C(F)(F)F)N1C=CC(OCC2=C(C=C(F)C=C2Cl)N2N=NN(C)C2=O)=N1
C19H14ClF4N7O3
null
null
1-{3-chloro-5-fluoro-2-[({1-[6-methoxy-5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-3-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H20Br2FN3O/c1-6-13(3)29-15-7-8-16(19(25)11-15)22-20(14(4)27-28(22)5)26-21-17(23)9-12(2)10-18(21)24/h1,7-11,13,26H,2-5H3
AWYSGYMSRVMBPB-UHFFFAOYSA-N
CC(OC1=CC(F)=C(C=C1)C1=C(NC2=C(Br)C=C(C)C=C2Br)C(C)=NN1C)C#C
C22H20Br2FN3O
null
null
5-[4-(but-3-yn-2-yloxy)-2-fluorophenyl]-N-(2,6-dibromo-4-methylphenyl)-1,3-dimethyl-1H-pyrazol-4-amine
null
null
null
InChI=1S/C37H44FN3O3/c1-3-39(4-2)18-19-40-20-21-41-34-23-27(37(42)43)14-16-32(34)35(31-12-8-9-13-33(31)38)36(41)30-17-15-29(22-28(30)24-40)44-25-26-10-6-5-7-11-26/h5-7,10-11,14-17,22-23,31,33H,3-4,8-9,12-13,18-21,24-25H2,1-2H3,(H,42,43)/t31-,33-/m0/s1
AWYSIGVGKFWCCM-DLGNZKIMSA-N
CCN(CC)CCN1CCN2C3=CC(=CC=C3C([C@H]3CCCC[C@@H]3F)=C2C2=CC=C(OCC3=CC=CC=C3)C=C2C1)C(O)=O
C37H44FN3O3
CCN(CC)CCN1CCN2C3=CC(=CC=C3C(C3CCCCC3F)=C2C2=CC=C(OCC3=CC=CC=C3)C=C2C1)C(O)=O
null
5-(benzyloxy)-9-[2-(diethylamino)ethyl]-19-[(1R,2S)-2-fluorocyclohexyl]-9,12-diazatetracyclo[10.7.0.0²,⁷.0¹³,¹⁸]nonadeca-1(19),2,4,6,13,15,17-heptaene-15-carboxylic acid
null
{"us":1}
null
InChI=1S/C5H5.C2H10B10S2.Rh/c1-2-4-5-3-1;13-1-2(14)3(1)5(1)6(1)4(1,2)8(2)7(2,3)9(3,5)11(5,6)10(4,6,8)12(7,8,9)11;/h1-5H;3-12H;/q-1;-2;+3
AWYVMMIHIDQEAT-UHFFFAOYSA-N
[S-]1[C]2345[BH]678[BH]9%10%11[BH]%12%13%14[BH]696[BH]%129%12[BH]%13%13%15[BH]%10%14%10[BH]27%11[BH]3%13%10[C]49%15([S-][Rh+3]11234[CH-]7[CH]1=[CH]2[CH]3=[CH]47)[BH]586%12
C7H15B10RhS2
null
null
null
null
null
null
InChI=1S/C24H26Cl2N2O5/c1-31-22-6-5-20-17(23(22)33-10-2-7-27-8-11-32-12-9-27)14-21(24(29)30)28(20)15-16-3-4-18(25)19(26)13-16/h3-6,13-14H,2,7-12,15H2,1H3,(H,29,30)
AWYVQZUNPPFIDJ-UHFFFAOYSA-N
COC1=C(C2=C(C=C1)N(C(=C2)C(=O)O)CC3=CC(=C(C=C3)Cl)Cl)OCCCN4CCOCC4
C24H26Cl2N2O5
COC1=C(C2=C(C=C1)N(C(=C2)C(=O)O)CC3=CC(=C(C=C3)Cl)Cl)OCCCN4CCOCC4
1-[(3,4-dichlorophenyl)methyl]-5-methoxy-4-(3-morpholin-4-ylpropoxy)indole-2-carboxylic acid
1-[(3,4-dichlorophenyl)methyl]-5-methoxy-4-[3-(morpholin-4-yl)propoxy]-1H-indole-2-carboxylic acid
{"alternativeParents":["CHEMONTID:0004197","CHEMONTID:0002497","CHEMONTID:0002557","CHEMONTID:0000138","CHEMONTID:0002564","CHEMONTID:0000128","CHEMONTID:0002257","CHEMONTID:0000392","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004176","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:000120...
{"ca":1,"us":1,"wo":1}
null
InChI=1S/C26H31O3PSi/c1-5-29-26(27)25(21(2)31(3,4)24-19-13-8-14-20-24)30(28,22-15-9-6-10-16-22)23-17-11-7-12-18-23/h6-21,25H,5H2,1-4H3/t21-,25+/m1/s1
AWZJGXRMLMAPDC-ORVKKEGNSA-N
CCOC(=O)[C@H]([C@@H](C)[Si](C)(C)C1=CC=CC=C1)[P](=O)(C1=CC=CC=C1)C1=CC=CC=C1
C26H31O3PSi
null
null
ethyl (2R,3R)-3-[dimethyl(phenyl)silyl]-2-(diphenylphosphoroso)butanoate
null
null
null
InChI=1S/C23H24N2O3/c1-23(2,3)28-22(27)25(16-17-9-5-4-6-10-17)20(26)15-19-12-7-11-18-13-8-14-24-21(18)19/h4-14H,15-16H2,1-3H3
AWZJMAALGUBOTK-UHFFFAOYSA-N
CC(C)(C)OC(=O)N(CC1=CC=CC=C1)C(=O)CC1=CC=CC2=C1N=CC=C2
C23H24N2O3
null
null
tert-butyl N-benzyl-N-[2-(quinolin-8-yl)acetyl]carbamate
null
null
null
InChI=1S/C12H10F5N3O2S/c1-2-23(18,21)5-6-3-4-7(9(14)8(6)13)10-19-11(22-20-10)12(15,16)17/h3-4,18H,2,5H2,1H3
AWZKPRFBNIBAFY-UHFFFAOYSA-N
CC[S](=N)(=O)CC1=C(F)C(F)=C(C=C1)C1=NOC(=N1)C(F)(F)F
C12H10F5N3O2S
null
null
({2,3-difluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}methyl)(ethyl)imino-λ⁶-sulfanone
null
null
null
InChI=1S/C30H35FN6O3/c1-20(38)24-10-4-6-12-27(24)34-30(33-19-32)35-28-18-36(21(2)39)15-13-25(28)29(40)37-14-7-8-22(17-37)16-23-9-3-5-11-26(23)31/h3-6,9-12,22,25,28H,7-8,13-18H2,1-2H3,(H2,33,34,35)
AWZLTYOPWQXKIT-UHFFFAOYSA-N
CC(=O)N1CCC(C(C1)N=C(NC#N)NC1=C(C=CC=C1)C(C)=O)C(=O)N1CCCC(CC2=C(F)C=CC=C2)C1
C30H35FN6O3
null
null
N''-(1-acetyl-4-{3-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}piperidin-3-yl)-N-(2-acetylphenyl)-N'-cyanoguanidine
null
null
null
InChI=1S/C22H18Cl2F6N4S3/c1-35-17(36-2)10-33(9-11-3-4-11)20-19(37-22(28,29)30)13(7-31)16(8-32)34(20)18-14(23)5-12(6-15(18)24)21(25,26)27/h5-6,11,17H,3-4,9-10H2,1-2H3
AWZLZXGJLBKSET-UHFFFAOYSA-N
CSC(CN(CC1CC1)C1=C(SC(F)(F)F)C(C#N)=C(C#N)N1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)SC
C22H18Cl2F6N4S3
null
null
5-{[2,2-bis(methylsulfanyl)ethyl](cyclopropylmethyl)amino}-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfanyl]-1H-pyrrole-2,3-dicarbonitrile
null
null
null
InChI=1S/C14H15O2PS2/c1-2-16-17(15,18-13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h3-12H,2H2,1H3
AWZOLILCOUMRDG-UHFFFAOYSA-N
CCOP(=O)(SC1=CC=CC=C1)SC2=CC=CC=C2
C14H15O2PS2
CCOP(=O)(Sc1ccccc1)Sc1ccccc1
[ethoxy(phenylsulfanyl)phosphoryl]sulfanylbenzene
ethyl bis(phenylsulfanyl)phosphinate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003260","CHEMONTID:0001438","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Monocyclic benzene moiety","Sulfenyl compound","Organothiophosphorus compound","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organosul...
{"de":741,"no":78,"rs":5,"fi":18,"hk":7,"ru":3,"tw":472,"pt":1,"hn":2,"jp":956,"dk":1,"fr":8,"nz":29,"br":24,"ma":1,"sg":8,"wo":4115,"gb":126,"ea":98,"ca":1251,"ec":1,"us":4818,"eg":7,"il":20,"sv":2,"uy":63,"ch":2,"in":548,"za":58,"cl":3,"cn":802,"ep":3285,"gr":1,"it":14,"mx":1,"co":78,"gt":4,"es":7,"cr":44,"ar":3,"at"...
EDIFENPHOS
InChI=1S/C18H18ClF2N3O2/c1-18(2,17-23-25-9-15(26-17)10-3-4-10)24-6-5-14(22-24)16-12(20)7-11(19)8-13(16)21/h5-8,10,15H,3-4,9H2,1-2H3
AWZSBCMKEDMCCA-UHFFFAOYSA-N
CC(C)(N1C=CC(=N1)C1=C(F)C=C(Cl)C=C1F)C1=NOCC(O1)C1CC1
C18H18ClF2N3O2
null
null
3-{2-[3-(4-chloro-2,6-difluorophenyl)-1H-pyrazol-1-yl]propan-2-yl}-5-cyclopropyl-5,6-dihydro-1,4,2-dioxazine
null
null
null
InChI=1S/C20H24N2/c1-3-21(4-2)17-11-12-18-22(19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5-10,13-16H,3-4,17-18H2,1-2H3
AWZVDSCHTUXIEL-UHFFFAOYSA-N
CCN(CC)CC#CCN(C1=CC=CC=C1)C1=CC=CC=C1
C20H24N2
CCN(CC)CC#CCN(C1=CC=CC=C1)C1=CC=CC=C1
null
N-[4-(diethylamino)but-2-yn-1-yl]-N-phenylaniline
null
null
null
InChI=1S/C27H24N2O2/c1-30-26-15-14-21(17-27(26)31-2)24-18-25(29(28-24)23-10-4-3-5-11-23)22-13-12-19-8-6-7-9-20(19)16-22/h3-17,25H,18H2,1-2H3
AXABUKPOOPVRQV-UHFFFAOYSA-N
COC1=C(OC)C=C(C=C1)C1=NN(C(C1)C1=CC2=C(C=CC=C2)C=C1)C1=CC=CC=C1
C27H24N2O2
null
null
3-(3,4-dimethoxyphenyl)-5-(naphthalen-2-yl)-1-phenyl-4,5-dihydro-1H-pyrazole
null
null
null
InChI=1S/C16H11NO3/c18-14-13(15(19)16(14)20)17(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,18H
AXAFSDYGIMICGE-UHFFFAOYSA-N
OC1=C(N(C2=CC=CC=C2)C2=CC=CC=C2)C(=O)C1=O
C16H11NO3
C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=C(C(=O)C3=O)O
3-hydroxy-4-(N-phenylanilino)cyclobut-3-ene-1,2-dione
3-(diphenylamino)-4-hydroxycyclobut-3-ene-1,2-dione
{"intermediateNodes":["CHEMONTID:0002452"],"alternativeParents":["CHEMONTID:0000284","CHEMONTID:0003890","CHEMONTID:0003889","CHEMONTID:0003487","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Tertiary aromatic amine","Aniline or substituted anilines","Benzenoid","Monocyclic benzene moiety...
{"us":2}
null
InChI=1S/C26H29ClN2O3/c1-18(30)29-16-13-21-22(8-9-24(27)23(21)17-29)25(31)10-7-19-11-14-28(15-12-19)26(32)20-5-3-2-4-6-20/h2-6,8-9,19H,7,10-17H2,1H3
AXAHFSZEVAOFFS-UHFFFAOYSA-N
CC(=O)N1CCC2=C(C=CC(=C2C1)Cl)C(=O)CCC3CCN(CC3)C(=O)C4=CC=CC=C4
C26H29ClN2O3
CC(=O)N1CCC2=C(C=CC(=C2C1)Cl)C(=O)CCC3CCN(CC3)C(=O)C4=CC=CC=C4
1-(2-acetyl-8-chloro-3,4-dihydro-1H-isoquinolin-5-yl)-3-(1-benzoylpiperidin-4-yl)propan-1-one
1-(2-acetyl-8-chloro-1,2,3,4-tetrahydroisoquinolin-5-yl)-3-(1-benzoylpiperidin-4-yl)propan-1-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002621","CHEMONTID:0000350","CHEMONTID:0002955","CHEMONTID:0000178","CHEMONTID:0003671","CHEMONTID:0001030","CHEMONTID:0001664","CHEMONTID:0003922","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:000...
{"fi":3,"ep":1,"ca":1,"us":1}
null
InChI=1S/C24H23ClN4O5/c1-14(2)24(32)34-20-19(23(31)29(27-21(20)25)18-8-6-5-7-9-18)22(30)26-17-12-10-16(11-13-17)15(3)28-33-4/h5-14H,1-4H3,(H,26,30)
AXAJDBYESHDXQO-UHFFFAOYSA-N
CON=C(C)C1=CC=C(NC(=O)C2=C(OC(=O)C(C)C)C(Cl)=NN(C3=CC=CC=C3)C2=O)C=C1
C24H23ClN4O5
null
null
3-chloro-5-({4-[1-(methoxyimino)ethyl]phenyl}carbamoyl)-6-oxo-1-phenyl-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C32H28N2O3S/c1-22-17-19-24(20-18-22)38(36,37)34-28-15-9-7-13-25(28)26(30(34)23-11-5-4-6-12-23)21-32(2)27-14-8-10-16-29(27)33(3)31(32)35/h4-20H,21H2,1-3H3
AXALQDNMPCWTNA-UHFFFAOYSA-N
CN1C2=CC=CC=C2C(C)(CC2=C(N(C3=CC=CC=C23)[S](=O)(=O)C2=CC=C(C)C=C2)C2=CC=CC=C2)C1=O
C32H28N2O3S
null
null
1,3-dimethyl-3-{[1-(4-methylbenzenesulfonyl)-2-phenyl-1H-indol-3-yl]methyl}-2,3-dihydro-1H-indol-2-one
null
null
null
InChI=1S/C16H15NO2/c18-14-8-4-2-6-12(14)10-17-16-13-7-3-1-5-11(13)9-15(16)19/h1-8,10,15-17,19H,9H2/b12-10-/t15-,16+/m1/s1
AXAMGHHDMKLFPM-QLZIMGNHSA-N
O[C@@H]1CC2=CC=CC=C2[C@@H]1N\C=C1\C=CC=CC1=O
C16H15NO2
null
null
(6Z)-6-({[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}methylidene)cyclohexa-2,4-dien-1-one
null
null
null
InChI=1S/C14H23ClO3/c1-2-18-13(17)14(10-7-8-12(14)16)9-5-3-4-6-11-15/h2-11H2,1H3
AXAMMWYJUYGFCM-UHFFFAOYSA-N
CCOC(=O)C1(CCCCCCCl)CCCC1=O
C14H23ClO3
null
null
ethyl 1-(6-chlorohexyl)-2-oxocyclopentane-1-carboxylate
null
null
null
InChI=1S/C20H15FN6O2S2/c1-4-12-6-5-7-16(27-20(30)26(2)24-25-27)15(12)11-29-19-23-22-18(31-19)14-9-8-13(21)10-17(14)28-3/h1,5-10H,11H2,2-3H3
AXANBTGEURJCRZ-UHFFFAOYSA-N
COC1=C(C=CC(F)=C1)C1=NN=C(OCC2=C(C=CC=C2C#C)N2N=NN(C)C2=S)S1
C20H15FN6O2S2
null
null
1-[3-ethynyl-2-({[5-(4-fluoro-2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazole-5-thione
null
null
null
InChI=1S/C28H32FN5O4/c1-18(35)33-11-9-23(25(16-33)32-28(37)31-22-7-8-26-24(14-22)30-17-38-26)27(36)34-10-3-5-20(15-34)12-19-4-2-6-21(29)13-19/h2,4,6-8,13-14,17,20,23,25H,3,5,9-12,15-16H2,1H3,(H2,31,32,37)
AXAQJTKPCRULTH-UHFFFAOYSA-N
CC(=O)N1CCC(C(C1)NC(=O)NC1=CC=C2OC=NC2=C1)C(=O)N1CCCC(CC2=CC(F)=CC=C2)C1
C28H32FN5O4
null
null
1-(1-acetyl-4-{3-[(3-fluorophenyl)methyl]piperidine-1-carbonyl}piperidin-3-yl)-3-(1,3-benzoxazol-5-yl)urea
null
null
null
InChI=1S/C32H58N12O12/c1-5-17(4)26(30(54)43-18(31(55)56)7-6-8-36-32(34)35)44-29(53)21(15-46)42-24(49)12-37-23(48)11-38-28(52)20(14-45)41-25(50)13-39-27(51)19(9-16(2)3)40-22(47)10-33/h16-21,26,45-46H,5-15,33H2,1-4H3,(H,37,48)(H,38,52)(H,39,51)(H,40,47)(H,41,50)(H,42,49)(H,43,54)(H,44,53)(H,55,56)(H4,34,35,36)/t17-,18-,1...
AXAQNLSCBKOARO-PFZXUFBWSA-N
[H]NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C32H58N12O12
null
null
(2S)-2-[(2S,3S)-2-[(2S)-2-(2-{2-[(2S)-2-{2-[(2S)-2-(2-aminoacetamido)-4-methylpentanamido]acetamido}-3-hydroxypropanamido]acetamido}acetamido)-3-hydroxypropanamido]-3-methylpentanamido]-5-carbamimidamidopentanoic acid
null
null
null
InChI=1S/C20H16ClF2N3O4/c1-9-6-11(8-24)15(14-7-12(30-20(22)23)4-5-13(9)14)16-17(29-10(2)27)18(21)25-26(3)19(16)28/h4-5,7,9,20H,6H2,1-3H3
AXASPAPYRZNRPR-UHFFFAOYSA-N
CC1CC(C#N)=C(C2=CC(OC(F)F)=CC=C12)C1=C(OC(C)=O)C(Cl)=NN(C)C1=O
C20H16ClF2N3O4
null
null
3-chloro-5-[2-cyano-7-(difluoromethoxy)-4-methyl-3,4-dihydronaphthalen-1-yl]-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl acetate
null
null
null