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chemical-structure

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inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C21H20BrN3O3/c1-14-11-15(9-10-23-20(26)17-5-3-4-6-18(17)22)7-8-19(14)25-13-16(12-24-25)21(27)28-2/h3-8,11-13H,9-10H2,1-2H3,(H,23,26)
AYVDJPRYMVJOLO-UHFFFAOYSA-N
COC(=O)C1=CN(N=C1)C1=C(C)C=C(CCNC(=O)C2=C(Br)C=CC=C2)C=C1
C21H20BrN3O3
null
null
methyl 1-(4-{2-[(2-bromophenyl)formamido]ethyl}-2-methylphenyl)-1H-pyrazole-4-carboxylate
null
null
null
InChI=1S/C32H30N2O3/c1-21-10-9-14-25-29(21)34(19-22-11-5-4-6-12-22)30(36)32(25)20-31(2,24-13-7-8-15-28(24)35)26-18-23(37-3)16-17-27(26)33-32/h4-18,33,35H,19-20H2,1-3H3/t31-,32+/m1/s1
AYVFCBYKXPRWHB-ZWXJPIIXSA-N
COC1=CC=C2N[C@]3(C[C@@](C)(C2=C1)C1=C(O)C=CC=C1)C(=O)N(CC1=CC=CC=C1)C1=C(C)C=CC=C31
C32H30N2O3
null
null
(3S,4'S)-1-benzyl-4'-(2-hydroxyphenyl)-6'-methoxy-4',7-dimethyl-1,2,3',4'-tetrahydro-1'H-spiro[indole-3,2'-quinolin]-2-one
null
null
null
InChI=1S/C9H19ClOSi/c1-9(2,8-11)6-5-7-12(3,4)10/h8H,5-7H2,1-4H3
AYVGPIUHVPLTJZ-UHFFFAOYSA-N
CC(C)(CCC[Si](C)(C)Cl)C=O
C9H19ClOSi
null
null
5-(chlorodimethylsilyl)-2,2-dimethylpentanal
null
null
null
InChI=1S/C51H69N11O17S/c1-25(2)18-33(45(72)58-35(21-40(53)65)47(74)60-37(23-63)48(75)59-36(19-26-9-11-28(64)12-10-26)50(77)62-17-5-8-39(62)51(78)79)57-49(76)38(24-80)61-44(71)32(14-16-42(68)69)55-46(73)34(56-43(70)30(52)13-15-41(66)67)20-27-22-54-31-7-4-3-6-29(27)31/h3-4,6-7,9-12,22,25,30,32-39,54,63-64,80H,5,8,13-21,2...
AYVNEHQQCBOHFD-IVRGULMJSA-N
CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(O)=O
C51H69N11O17S
null
null
(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]-3-(1H-indol-3-yl)propanamido]-4-carboxybutanamido]-3-sulfanylpropanamido]-4-methylpentanamido]-3-carbamoylpropanamido]-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
null
null
null
InChI=1S/C15H13FN2O4S/c1-22-12-5-2-10(3-6-12)9-18-15(19)17-13-7-4-11(16)8-14(13)23(18,20)21/h2-8H,9H2,1H3,(H,17,19)
AYVNMZCIPHVKEF-UHFFFAOYSA-N
COC1=CC=C(CN2C(=O)NC3=CC=C(F)C=C3[S]2(=O)=O)C=C1
C15H13FN2O4S
null
null
7-fluoro-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1λ⁶,2,4-benzothiadiazine-1,1,3-trione
null
null
null
InChI=1S/C20H18N6O3S/c1-3-30(28,29)20-18(23-16-6-4-5-9-25(16)20)26-19(27)13-7-8-15(14-10-12(14)11-21)22-17(13)24(26)2/h4-9,12,14H,3,10H2,1-2H3
AYVSBOOGVYWSGV-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC=CN12)N1N(C)C2=NC(=CC=C2C1=O)C1CC1C#N
C20H18N6O3S
null
null
2-{2-[3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl]-1-methyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridin-6-yl}cyclopropane-1-carbonitrile
null
null
null
InChI=1S/C19H23N3O7.C6H4Cl2N2O2/c1-21-18(27)22(11-5-7-19(8-6-11)28-9-10-29-19)17(26)15(20-21)16(25)14-12(23)3-2-4-13(14)24;7-3-1-2(9)4(8)5(10-3)6(11)12/h11,23H,2-10H2,1H3;1H,(H2,9,10)(H,11,12)
AYVWCEBHPZHDRB-UHFFFAOYSA-N
NC1=CC(Cl)=NC(C(O)=O)=C1Cl.CN1N=C(C(=O)C2=C(O)CCCC2=O)C(=O)N(C2CCC3(CC2)OCCO3)C1=O
C25H27Cl2N5O9
null
null
4-amino-3,6-dichloropyridine-2-carboxylic acid; 4-{1,4-dioxaspiro[4.5]decan-8-yl}-6-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-2-methyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
null
null
null
InChI=1S/C24H25F4NOS2/c1-16(17-7-5-8-17)15-32-22(29-19-10-3-4-11-20(19)30-2)13-14-31-21-12-6-9-18(23(21)25)24(26,27)28/h3-4,6,9-14,16-17H,5,7-8,15H2,1-2H3/b14-13+,29-22?
AYVWWMIGPFDQIX-DERRQAOLSA-N
COC1=C(C=CC=C1)N=C(SCC(C)C1CCC1)\C=C\SC1=C(F)C(=CC=C1)C(F)(F)F
C24H25F4NOS2
null
null
(2E)-1-[(2-cyclobutylpropyl)sulfanyl]-3-{[2-fluoro-3-(trifluoromethyl)phenyl]sulfanyl}-N-(2-methoxyphenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C22H21ClIN5O3S/c1-4-6-13-7-5-8-17(29-22(30)28(2)26-27-29)15(13)12-32-18-10-9-14(11-16(18)23)19-20(24)33-21(25-19)31-3/h5,7-11H,4,6,12H2,1-3H3
AYVZFSKCAZDPGL-UHFFFAOYSA-N
CCCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Cl)C=C(C=C1)C1=C(I)SC(OC)=N1
C22H21ClIN5O3S
null
null
1-(2-{[2-chloro-4-(5-iodo-2-methoxy-1,3-thiazol-4-yl)phenoxy]methyl}-3-propylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/2C20H16N2O2.2Cu.Ho.3NO3/c2*23-19-11-5-1-7-15(19)13-21-17-9-3-4-10-18(17)22-14-16-8-2-6-12-20(16)24;;;;3*2-1(3)4/h2*1-14,23-24H;;;;;;/q;;;;+7;3*-1/p-4
AYWCIGUZRUCGPH-UHFFFAOYSA-J
[Ho+7]123456789[O]=[N](=O)[O-]1.C1=C%10[N]%11=CC%12=CC=CC=C%12[O-]2[Cu]%112[N](=CC%11=CC=CC=C%11[O-]32)C%10=CC=C1.C1=C2[N]3=CC%10=CC=CC=C%10[O-]4[Cu]33[N](=CC4=CC=CC=C4[O-]53)C2=CC=C1.[N](=[O]6)(=O)[O-]7.[N](=[O]8)(=O)[O-]9
C40H28Cu2HoN7O13
null
null
null
null
null
null
InChI=1S/C20H30N2O5.C6H6/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14;1-2-4-6-5-3-1/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24);1-6H/t15-,16-;/m0./s1
AYWCWNAIMPDJPB-MOGJOVFKSA-N
C1=CC=CC=C1.COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NCCC(C)(C)C
C26H36N2O5
null
null
(3S)-3-[(3,3-dimethylbutyl)amino]-3-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoic acid; benzene
null
null
null
InChI=1S/C17H12O3/c18-17(19)16(11-13-7-4-10-20-13)15-9-3-6-12-5-1-2-8-14(12)15/h1-11H,(H,18,19)
AYWGFSXPJGVSPW-UHFFFAOYSA-N
OC(=O)C(=CC1=CC=CO1)C1=CC=CC2=C1C=CC=C2
C17H12O3
null
null
3-(furan-2-yl)-2-(naphthalen-1-yl)prop-2-enoic acid
null
null
null
InChI=1S/C12H12BrF2N3O2/c13-12-16-11(17-18-12)9(5-2-6-19)20-8-4-1-3-7(14)10(8)15/h1,3-4,9,19H,2,5-6H2,(H,16,17,18)
AYWGIMFANTXZBF-UHFFFAOYSA-N
C1=CC(=C(C(=C1)F)F)OC(CCCO)C2=NC(=NN2)Br
C12H12BrF2N3O2
C1=CC(=C(C(=C1)F)F)OC(CCCO)C2=NC(=NN2)Br
4-(3-bromo-1H-1,2,4-triazol-5-yl)-4-(2,3-difluorophenoxy)butan-1-ol
4-(5-bromo-4H-1,2,4-triazol-3-yl)-4-(2,3-difluorophenoxy)butan-1-ol
null
null
null
InChI=1S/C22H20F5N3O3S/c1-2-8-30-34(31,32)19-10-15(14-4-3-5-16(23)9-14)11-29-20(19)18-7-6-17(12-28-18)33-13-22(26,27)21(24)25/h3-7,9-12,21,30H,2,8,13H2,1H3
AYWHZWKAPRCNQU-UHFFFAOYSA-N
CCCN[S](=O)(=O)C1=C(N=CC(=C1)C1=CC(F)=CC=C1)C1=CC=C(OCC(F)(F)C(F)F)C=N1
C22H20F5N3O3S
null
null
5-(3-fluorophenyl)-N-propyl-5'-(2,2,3,3-tetrafluoropropoxy)-[2,2'-bipyridine]-3-sulfonamide
null
null
null
InChI=1S/C37H64N12O15/c1-15(2)27(35(61)45-21(9-7-8-12-38)32(58)46-22(13-25(41)52)33(59)42-16(3)29(55)44-18(5)37(63)64)48-30(56)17(4)43-34(60)23(14-26(53)54)47-36(62)28(19(6)50)49-31(57)20(39)10-11-24(40)51/h15-23,27-28,50H,7-14,38-39H2,1-6H3,(H2,40,51)(H2,41,52)(H,42,59)(H,43,60)(H,44,55)(H,45,61)(H,46,58)(H,47,62)(H,4...
AYWIUILLDBEAGL-PCFFGQLRSA-N
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=O
C37H64N12O15
null
null
(3S)-3-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}pentyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-3-[(2S,3R)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-hydroxybutanamido]propanoic acid
null
null
null
InChI=1S/C21H15BrClFN2O3/c1-29-8-7-26-21(28)18(19(27)20(22)25-26)17-13-3-2-4-16(24)15(13)9-11-5-6-12(23)10-14(11)17/h2-6,9-10,27H,7-8H2,1H3
AYWVABAWKGTUQV-UHFFFAOYSA-N
COCCN1N=C(Br)C(O)=C(C1=O)C1=C2C=C(Cl)C=CC2=CC2=C1C=CC=C2F
C21H15BrClFN2O3
null
null
6-bromo-4-(2-chloro-5-fluoroanthracen-9-yl)-5-hydroxy-2-(2-methoxyethyl)-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C16H26BrN3/c1-18-14(12-9-6-10-12)15-13(16(17)19-20(15)2)11-7-4-3-5-8-11/h11-12,14,18H,3-10H2,1-2H3
AYWZSXIFEGMEEA-UHFFFAOYSA-N
CNC(C1CCC1)C1=C(C2CCCCC2)C(Br)=NN1C
C16H26BrN3
null
null
[(3-bromo-4-cyclohexyl-1-methyl-1H-pyrazol-5-yl)(cyclobutyl)methyl](methyl)amine
null
null
null
InChI=1S/C20H20Cl2N2O4/c1-26-6-7-28-19(25)10-16(13-4-3-5-15(21)8-13)17(11-23)14-9-18(22)20(27-2)24-12-14/h3-5,8-9,12,16-17H,6-7,10H2,1-2H3/t16-,17-/m1/s1
AYXCSSJXEOSZRA-IAGOWNOFSA-N
COCCOC(=O)C[C@@H]([C@H](C#N)C1=CN=C(OC)C(Cl)=C1)C1=CC(Cl)=CC=C1
C20H20Cl2N2O4
null
null
2-methoxyethyl (3S,4S)-4-(5-chloro-6-methoxypyridin-3-yl)-3-(3-chlorophenyl)-4-cyanobutanoate
null
null
null
InChI=1S/C20H18Br2N6O3S/c1-26-20(29)28(25-24-26)15-5-4-6-17(32-3)13(15)10-31-16-8-7-12(9-14(16)21)27-11-23-19(30-2)18(27)22/h4-9,11H,10H2,1-3H3
AYXDNTMLGVYMJZ-UHFFFAOYSA-N
COC1=C(Br)N(C=N1)C1=CC(Br)=C(OCC2=C(C=CC=C2SC)N2N=NN(C)C2=O)C=C1
C20H18Br2N6O3S
null
null
1-(2-{[2-bromo-4-(5-bromo-4-methoxy-1H-imidazol-1-yl)phenoxy]methyl}-3-(methylsulfanyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H20OS/c1-4-5-10-16-14(15)12(3)13-9-7-6-8-11(13)2/h6-9,12H,4-5,10H2,1-3H3
AYXQTIYCCBOLQN-UHFFFAOYSA-N
CCCCSC(=O)C(C)C1=C(C)C=CC=C1
C14H20OS
null
null
1-(butylsulfanyl)-2-(2-methylphenyl)propan-1-one
null
null
null
InChI=1S/C49H81N9O12/c1-12-28(8)38(55-43(63)34(22-26(4)5)52-42(62)33(50)21-25(2)3)45(65)57-40(31(11)60)46(66)53-35(23-27(6)7)48(68)58-20-16-19-37(58)44(64)51-29(9)41(61)56-39(30(10)59)47(67)54-36(49(69)70)24-32-17-14-13-15-18-32/h13-15,17-18,25-31,33-40,59-60H,12,16,19-24,50H2,1-11H3,(H,51,64)(H,52,62)(H,53,66)(H,54,67...
AYXQZYRMENESJL-ARZPSUNFSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
C49H81N9O12
null
null
(2S)-2-[(2S,3R)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3R)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-4-methylpentanamido]-3-methylpentanamido]-3-hydroxybutanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}propanamido]-3-hydroxybutanamido]-3-phenylpropanoic acid
null
null
null
InChI=1S/C24H18ClF7N4O2S/c1-11(2)20-8-15(24(30,31)32)21(39-20)12-7-14(23(27,28)29)19(9-17(12)26)38-10-13-16(25)5-4-6-18(13)36-22(37)35(3)33-34-36/h4-9,11H,10H2,1-3H3
AYXVIVSXWKZAQT-UHFFFAOYSA-N
CC(C)C1=CC(=C(S1)C1=CC(=C(OCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)C=C1F)C(F)(F)F)C(F)(F)F
C24H18ClF7N4O2S
null
null
1-[3-chloro-2-({5-fluoro-4-[5-(propan-2-yl)-3-(trifluoromethyl)thiophen-2-yl]-2-(trifluoromethyl)phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H16FN3O5/c1-31-16-11-17(13-5-3-2-4-6-13)19-18(12-16)21(29)22(30)20(26-19)23-27-28-24(33-23)32-15-9-7-14(25)8-10-15/h2-12,30H,1H3,(H,26,29)
AYXWEHCTXBGGIK-UHFFFAOYSA-N
COC1=CC(C2=CC=CC=C2)=C2NC(C3=NN=C(OC4=CC=C(F)C=C4)O3)=C(O)C(=O)C2=C1
C24H16FN3O5
null
null
2-[5-(4-fluorophenoxy)-1,3,4-oxadiazol-2-yl]-3-hydroxy-6-methoxy-8-phenyl-1,4-dihydroquinolin-4-one
null
null
null
InChI=1S/C26H22ClF4N3O3/c1-34(2)18-9-6-16(7-10-18)23-22(24(37-33-23)20-11-8-17(27)13-21(20)28)25(35)32-14-15-4-3-5-19(12-15)36-26(29,30)31/h3-13,22,24H,14H2,1-2H3,(H,32,35)
AYXXYSXJZZOLFI-UHFFFAOYSA-N
CN(C)C1=CC=C(C=C1)C1=NOC(C1C(=O)NCC1=CC(OC(F)(F)F)=CC=C1)C1=C(F)C=C(Cl)C=C1
C26H22ClF4N3O3
CN(C)C1=CC=C(C=C1)C1=NOC(C1C(=O)NCC1=CC(OC(F)(F)F)=CC=C1)C1=C(F)C=C(Cl)C=C1
null
5-(4-chloro-2-fluorophenyl)-3-[4-(dimethylamino)phenyl]-N-{[3-(trifluoromethoxy)phenyl]methyl}-4,5-dihydro-1,2-oxazole-4-carboxamide
null
null
null
InChI=1S/C14H10N4S/c1-9-3-2-4-13(16-9)18-14-17-11-6-5-10(8-15)7-12(11)19-14/h2-7H,1H3,(H,16,17,18)
AYYDXDYYMZFQDS-UHFFFAOYSA-N
CC1=NC(=CC=C1)NC2=NC3=C(S2)C=C(C=C3)C#N
C14H10N4S
CC1=NC(=CC=C1)NC2=NC3=C(S2)C=C(C=C3)C#N
2-[(6-methyl-2-pyridinyl)amino]-1,3-benzothiazole-6-carbonitrile
2-[(6-methylpyridin-2-yl)amino]-1,3-benzothiazole-6-carbonitrile
{"alternativeParents":["CHEMONTID:0004152","CHEMONTID:0000283","CHEMONTID:0003886","CHEMONTID:0002448","CHEMONTID:0004003","CHEMONTID:0004144","CHEMONTID:0002451","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000311","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C19H16NP.5CO.W/c20-21-18-13-11-17(12-14-18)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16;5*1-2;/h1-14H,20H2;;;;;;
AYYHCVCPLJYFDR-UHFFFAOYSA-N
N[P](=C1C=CC(C=C1)=C(C1=CC=CC=C1)C1=CC=CC=C1)[W](C#[O])(C#[O])(C#[O])(C#[O])C#[O] |c:3,6,12,14,19,21,t:10,17,(11.18,7.09,;9.95,6.38,;8.71,7.07,;8.71,8.61,;7.38,9.38,;6.05,8.61,;6.05,7.07,;7.38,6.3,;4.63,8.61,;3.4,7.9,;2.06,8.67,;.73,7.9,;.73,6.36,;2.06,5.59,;3.4,6.36,;2.67,9.74,;2.67,11.28,;1.34,12.05,;,11.28,;,9.74,;1...
C24H16NO5PW
null
null
amino[4-(diphenylmethylidene)cyclohexa-2,5-dien-1-ylidene][pentakis(hydroxymethyl)tungstenio]-λ⁵-phosphanyl
null
null
null
InChI=1S/C22H24F2N4O2S2/c1-15-8-21(32(29,30)26-22-13-31-14-25-22)19(24)10-20(15)27(2)18-6-7-28(12-18)11-16-4-3-5-17(23)9-16/h3-5,8-10,13-14,18,26H,6-7,11-12H2,1-2H3/t18-/m0/s1
AYYLGCHNORVESF-SFHVURJKSA-N
CC1=CC(=C(C=C1N(C)[C@H]2CCN(C2)CC3=CC(=CC=C3)F)F)S(=O)(=O)NC4=CSC=N4
C22H24F2N4O2S2
CC1=CC(=C(C=C1N(C)C2CCN(C2)CC3=CC(=CC=C3)F)F)S(=O)(=O)NC4=CSC=N4
2-fluoro-4-[[(3S)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-methylamino]-5-methyl-N-(1,3-thiazol-4-yl)benzenesulfonamide
2-fluoro-4-{[(3S)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl](methyl)amino}-5-methyl-N-(1,3-thiazol-4-yl)benzene-1-sulfonamide
null
null
null
InChI=1S/C30H42O5S/c1-3-5-6-7-8-12-25-36(32,33)29-22-18-27(19-23-29)15-14-26-16-20-28(21-17-26)35-24-11-9-10-13-30(31)34-4-2/h14-23H,3-13,24-25H2,1-2H3
AYYLGDLXBZUPGA-UHFFFAOYSA-N
CCCCCCCC[S](=O)(=O)C1=CC=C(C=CC2=CC=C(OCCCCCC(=O)OCC)C=C2)C=C1
C30H42O5S
null
null
ethyl 6-(4-{2-[4-(octane-1-sulfonyl)phenyl]ethenyl}phenoxy)hexanoate
null
null
null
InChI=1S/C19H16F3N3O4S2/c1-2-31(27,28)18-16(23-17(29-18)11-6-7-11)15-9-8-14(24-25-15)12-4-3-5-13(10-12)30(26)19(20,21)22/h3-5,8-11H,2,6-7H2,1H3
AYYMCKCDTUUNHQ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C(O1)C1CC1)C1=CC=C(N=N1)C1=CC(=CC=C1)[S](=O)C(F)(F)F
C19H16F3N3O4S2
null
null
3-[2-cyclopropyl-5-(ethanesulfonyl)-1,3-oxazol-4-yl]-6-(3-trifluoromethanesulfinylphenyl)pyridazine
null
null
null
InChI=1S/C13H17F3N4O2/c1-8-7-22-3-2-19(8)11-4-10-12(21)17-9(5-13(14,15)16)6-20(10)18-11/h4,8-9H,2-3,5-7H2,1H3,(H,17,21)/t8-,9-/m1/s1
AYYOGEWEZCIFCU-RKDXNWHRSA-N
C[C@@H]1COCCN1C2=NN3C[C@H](NC(=O)C3=C2)CC(F)(F)F
C13H17F3N4O2
CC1COCCN1C2=NN3CC(NC(=O)C3=C2)CC(F)(F)F
(6R)-2-[(3R)-3-methylmorpholin-4-yl]-6-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
(6R)-2-[(3R)-3-methylmorpholin-4-yl]-6-(2,2,2-trifluoroethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-4-one
null
null
null
InChI=1S/C18H22N2O3/c1-17-11-18(16(22)23-2)9-6-10-20(18)14(17)15(21)19(12-17)13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-12H2,1-2H3/t14-,17+,18-/m1/s1
AYYOOZHVKHYVQF-FHLIZLRMSA-N
[H][C@]12N3CCC[C@@]3(C[C@@]1(C)CN(C2=O)C1=CC=CC=C1)C(=O)OC
C18H22N2O3
null
null
methyl (3aS,7aR,8aS)-8a-methyl-3-oxo-2-phenyl-decahydropyrrolo[3,4-b]pyrrolizine-7a-carboxylate
null
null
null
InChI=1S/C15H9ClN2O2/c16-12-6-3-5-11(15(12)18(19)20)14-9-8-10-4-1-2-7-13(10)17-14/h1-9H
AYYPMYPJKLPNNU-UHFFFAOYSA-N
ClC1=CC=CC(C2=NC3=C(C=CC=C3)C=C2)=C1[N](=O)=O
C15H9ClN2O2
ClC1=CC=CC(C2=NC3=C(C=CC=C3)C=C2)=C1N(=O)=O
null
2-(3-chloro-2-nitrophenyl)quinoline
null
null
null
InChI=1S/C22H16ClF2N5O2S/c1-12-16(11-33-20(12)9-26)13-6-7-19(17(23)8-13)32-10-15-14(21(24)25)4-3-5-18(15)30-22(31)29(2)27-28-30/h3-8,11,21H,10H2,1-2H3
AYYTYEFZYYHIJT-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Cl)C=C(C=C2)C2=CSC(C#N)=C2C)C(=CC=C1)C(F)F
C22H16ClF2N5O2S
null
null
4-(3-chloro-4-{[2-(difluoromethyl)-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}phenyl)-3-methylthiophene-2-carbonitrile
null
null
null
InChI=1S/C26H25FO2/c1-18-2-4-19(5-3-18)20-6-8-23(9-7-20)26(28)29-25-16-12-22(13-17-25)21-10-14-24(27)15-11-21/h2-5,10-17,20,23H,6-9H2,1H3/t20-,23-
AYYVUDIERSTNTG-JKIUYZKVSA-N
CC1=CC=C(C=C1)[C@H]1CC[C@@H](CC1)C(=O)OC1=CC=C(C=C1)C1=CC=C(F)C=C1
C26H25FO2
null
null
4'-fluoro-[1,1'-biphenyl]-4-yl (1r,4r)-4-(4-methylphenyl)cyclohexane-1-carboxylate
null
null
null
InChI=1S/C19H14N4O6/c1-29-19(26)15-6-12(10-22-17(15)9-21)16(8-20)14(7-18(24)25)11-2-4-13(5-3-11)23(27)28/h2-6,10,14,16H,7H2,1H3,(H,24,25)/t14-,16+/m1/s1
AYYVZAMTRXKZBF-AQPSWHTGSA-N
COC(=O)C1=CC(=CN=C1C#N)[C@H](C#N)[C@H](CC(O)=O)C1=CC=C(C=C1)[N](=O)=O
C19H14N4O6
COC(=O)C1=CC(=CN=C1C#N)C(C#N)C(CC(O)=O)C1=CC=C(C=C1)N(=O)=O
null
(3S,4R)-4-cyano-4-[6-cyano-5-(methoxycarbonyl)pyridin-3-yl]-3-(4-nitrophenyl)butanoic acid
null
null
null
InChI=1S/C22H17ClN4O2/c23-21-20-19(24-13-25-21)18(12-27(20)16-4-2-1-3-5-16)14-6-8-15(9-7-14)22(29)26-10-17(28)11-26/h1-9,12-13,17,28H,10-11H2
AYYYCMGYXCNNIR-UHFFFAOYSA-N
C1C(CN1C(=O)C2=CC=C(C=C2)C3=CN(C4=C3N=CN=C4Cl)C5=CC=CC=C5)O
C22H17ClN4O2
C1C(CN1C(=O)C2=CC=C(C=C2)C3=CN(C4=C3N=CN=C4Cl)C5=CC=CC=C5)O
[4-(4-chloro-5-phenylpyrrolo[3,2-d]pyrimidin-7-yl)phenyl]-(3-hydroxyazetidin-1-yl)methanone
1-(4-{4-chloro-5-phenyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl}benzoyl)azetidin-3-ol
null
null
null
InChI=1S/C11H12IN3O/c12-10-8-4-3-6-13-11(8)15(14-10)9-5-1-2-7-16-9/h3-4,6,9H,1-2,5,7H2
AYYZBIGBGWYZRR-UHFFFAOYSA-N
IC1=NN(C2CCCCO2)C2=NC=CC=C12
C11H12IN3O
C1CCOC(C1)N2C3=C(C=CC=N3)C(=N2)I
3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine
3-iodo-1-(oxan-2-yl)-1H-pyrazolo[3,4-b]pyridine
null
null
null
InChI=1S/C22H28N4O2/c1-15-10-11-23-19(12-15)17-13-26(5)21(28)22(17,14-25(3)4)20(27)24-18-9-7-6-8-16(18)2/h6-12,17H,13-14H2,1-5H3,(H,24,27)
AYZAKAYTJQLDKP-UHFFFAOYSA-N
CN(C)CC1(C(CN(C)C1=O)C1=CC(C)=CC=N1)C(=O)NC1=C(C)C=CC=C1
C22H28N4O2
null
null
3-[(dimethylamino)methyl]-1-methyl-N-(2-methylphenyl)-4-(4-methylpyridin-2-yl)-2-oxopyrrolidine-3-carboxamide
null
null
null
InChI=1S/C32H24O4/c1-19-11-15-21(16-12-19)31(35)25-9-5-3-7-23(25)29(33)27(31)28-30(34)24-8-4-6-10-26(24)32(28,36)22-17-13-20(2)14-18-22/h3-18,35-36H,1-2H3/b28-27-/t31-,32+
AYZGMJBCBAWXCD-PWKWPKDHSA-N
CC1=CC=C(C=C1)[C@]1(O)C2=CC=CC=C2C(=O)\C1=C1/C(=O)C2=CC=CC=C2[C@]1(O)C1=CC=C(C)C=C1
C32H24O4
CC1=CC=C(C=C1)C1(O)C2=CC=CC=C2C(=O)C1=C1C(=O)C2=CC=CC=C2C1(O)C1=CC=C(C)C=C1
null
(Z,3R,3'S)-3,3'-dihydroxy-3,3'-bis(4-methylphenyl)-1H,1'H,3H,3'H-[2,2'-biindenylidene]-1,1'-dione
null
null
null
InChI=1S/C20H19F3N8/c1-11-12(2)18(28-31-17(11)25-26-19(31)20(21,22)23)30-7-5-15-14(10-30)8-13(9-24-15)16-4-6-29(3)27-16/h4,6,8-9H,5,7,10H2,1-3H3
AYZKKLHBYXIHTA-UHFFFAOYSA-N
CC1=C(C(=NN2C1=NN=C2C(F)(F)F)N3CCC4=C(C3)C=C(C=N4)C5=NN(C=C5)C)C
C20H19F3N8
CC1=C(C(=NN2C1=NN=C2C(F)(F)F)N3CCC4=C(C3)C=C(C=N4)C5=NN(C=C5)C)C
6-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-(1-methylpyrazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridine
6-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-(1-methyl-1H-pyrazol-3-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine
null
null
null
InChI=1S/C20H12ClNO3/c21-15-6-3-4-13(10-15)8-9-19-22-12-18(24-19)16-11-14-5-1-2-7-17(14)25-20(16)23/h1-12H/b9-8+
AYZKXNIMXSHZDW-CMDGGOBGSA-N
ClC1=CC=CC(\C=C\C2=NC=C(O2)C2=CC3=CC=CC=C3OC2=O)=C1
C20H12ClNO3
null
null
3-{2-[(E)-2-(3-chlorophenyl)ethenyl]-1,3-oxazol-5-yl}-2H-chromen-2-one
null
null
null
InChI=1S/C23H20N4/c1-2-5-22-20(16-27-23(26-22)12-13-25-27)14-17-8-10-18(11-9-17)21-7-4-3-6-19(21)15-24/h3-4,6-13,16H,2,5,14H2,1H3
AYZPOHTYKCXILJ-UHFFFAOYSA-N
CCCC1=NC2=CC=NN2C=C1CC3=CC=C(C=C3)C4=CC=CC=C4C#N
C23H20N4
CCCC1=NC2=CC=NN2C=C1CC3=CC=C(C=C3)C4=CC=CC=C4C#N
2-[4-[(5-propylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzonitrile
4'-({5-propylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-[1,1'-biphenyl]-2-carbonitrile
{"alternativeParents":["CHEMONTID:0004390","CHEMONTID:0001530","CHEMONTID:0000075","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001892","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic ...
{"us":1}
null
InChI=1S/C22H20Cl2IN3O2S/c1-2-30-20(29)12-19(13-3-6-15(25)7-4-13)31-22-27-26-21(28(22)16-8-9-16)17-10-5-14(23)11-18(17)24/h3-7,10-11,16,19H,2,8-9,12H2,1H3
AYZPSZUGAWXSTN-UHFFFAOYSA-N
CCOC(=O)CC(SC1=NN=C(N1C1CC1)C1=C(Cl)C=C(Cl)C=C1)C1=CC=C(I)C=C1
C22H20Cl2IN3O2S
null
null
ethyl 3-{[4-cyclopropyl-5-(2,4-dichlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-3-(4-iodophenyl)propanoate
null
null
null
InChI=1S/C23H24ClN5O3/c1-25-27-11-3-2-4-12-29-22(16-7-9-17(24)10-8-16)26-13-19(23(29)31)20(30)18-14-28-32-21(18)15-5-6-15/h7-11,13-15,25H,2-6,12H2,1H3
AYZUCSXVNWQRAZ-UHFFFAOYSA-N
CNN=CCCCCN1C(=O)C(=CN=C1C1=CC=C(Cl)C=C1)C(=O)C1=C(ON=C1)C1CC1
C23H24ClN5O3
null
null
2-(4-chlorophenyl)-5-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-3-[5-(2-methylhydrazin-1-ylidene)pentyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C22H24F5N3O5S/c1-3-9-30-17(35-12-21(23,24)22(25,26)27)8-7-15(20(30)32)18-16(36(33,34)4-2)10-14(11-28-18)29-19(31)13-5-6-13/h7-8,10-11,13H,3-6,9,12H2,1-2H3,(H,29,31)
AYZUGWUEPZOKLY-UHFFFAOYSA-N
CCCN1C(=O)C(=CC=C1OCC(F)(F)C(F)(F)F)C1=C(C=C(NC(=O)C2CC2)C=N1)[S](=O)(=O)CC
C22H24F5N3O5S
CCCN1C(=O)C(=CC=C1OCC(F)(F)C(F)(F)F)C1=C(C=C(NC(=O)C2CC2)C=N1)S(=O)(=O)CC
null
N-[3-(ethanesulfonyl)-2'-oxo-6'-(2,2,3,3,3-pentafluoropropoxy)-1'-propyl-1',2'-dihydro-[2,3'-bipyridin]-5-yl]cyclopropanecarboxamide
null
null
null
InChI=1S/C37H50N4O6/c1-23(40(5)36(46)47-37(2,3)4)33(43)39-32(25-13-7-6-8-14-25)35(45)41-22-27-20-28(42)19-18-26(27)21-31(41)34(44)38-30-17-11-15-24-12-9-10-16-29(24)30/h9-10,12,16,18-20,23,25,30-32,42H,6-8,11,13-15,17,21-22H2,1-5H3,(H,38,44)(H,39,43)/t23-,30-,31+,32-/m0/s1
AYZWOOGWHAJXGV-JBOPEPDTSA-N
C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2CC3=C(C[C@@H]2C(=O)N[C@H]4CCCC5=CC=CC=C45)C=CC(=C3)O)N(C)C(=O)OC(C)(C)C
C37H50N4O6
CC(C(=O)NC(C1CCCCC1)C(=O)N2CC3=C(CC2C(=O)NC4CCCC5=CC=CC=C45)C=CC(=C3)O)N(C)C(=O)OC(C)(C)C
tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(3R)-7-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
tert-butyl N-[(1S)-1-{[(1S)-1-cyclohexyl-2-[(3R)-7-hydroxy-3-{[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-oxoethyl]carbamoyl}ethyl]-N-methylcarbamate
null
null
null
InChI=1S/C22H25N3O4S/c1-13-5-7-15(8-6-13)30(26,27)25-24-19-10-14(2)9-17-16-11-20(28-3)21(29-4)12-18(16)23-22(17)19/h5-8,11-12,14,23,25H,9-10H2,1-4H3
AYZWPPOKCVKFNC-UHFFFAOYSA-N
COC1=C(OC)C=C2C(NC3=C2CC(C)CC3=NN[S](=O)(=O)C2=CC=C(C)C=C2)=C1
C22H25N3O4S
null
null
N'-(6,7-dimethoxy-3-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-ylidene)-4-methylbenzene-1-sulfonohydrazide
null
null
null
InChI=1S/C7H8N4S/c1-3-5-6(8)9-4(2)10-7(5)12-11-3/h1-2H3,(H2,8,9,10)
AYZYHSGALAQTEJ-UHFFFAOYSA-N
CC1=NSC2=NC(=NC(=C12)N)C
C7H8N4S
CC1=NSC2=NC(=NC(=C12)N)C
3,6-dimethyl-[1,2]thiazolo[5,4-d]pyrimidin-4-amine
dimethyl-[1,2]thiazolo[5,4-d]pyrimidin-4-amine
{"alternativeParents":["CHEMONTID:0003886","CHEMONTID:0000095","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001262","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic compounds","subclass":"CHEMONTID:0000075...
null
null
InChI=1S/C17H19NO4/c1-17(2,15-6-4-5-7-16(15)21-3)12-22-14-10-8-13(9-11-14)18(19)20/h4-11H,12H2,1-3H3
AYZZCISDUOXZNR-UHFFFAOYSA-N
COC1=C(C=CC=C1)C(C)(C)COC1=CC=C(C=C1)[N](=O)=O
C17H19NO4
null
null
1-methoxy-2-[2-methyl-1-(4-nitrophenoxy)propan-2-yl]benzene
null
null
null
InChI=1S/C27H27N3O/c1-4-5-15-31-27(26-18-28-24-16-19(2)20(3)17-25(24)30-26)29-23-13-11-22(12-14-23)21-9-7-6-8-10-21/h6-14,16-18H,4-5,15H2,1-3H3/b29-27-
AZACQEICZPCBOI-OHYPFYFLSA-N
CCCCO\C(=N/C1=CC=C(C=C1)C1=CC=CC=C1)C1=NC2=C(C=C(C)C(C)=C2)N=C1
C27H27N3O
null
null
(Z)-(butyl N-{[1,1'-biphenyl]-4-yl}-6,7-dimethylquinoxaline-2-carboximidate)
null
null
null
InChI=1S/C21H21BrNO5P/c1-3-26-29(25,27-4-2)28-20-18-14-17(22)12-10-15(18)11-13-19(20)23-21(24)16-8-6-5-7-9-16/h5-14H,3-4H2,1-2H3,(H,23,24)
AZADTIOJRZAOTJ-UHFFFAOYSA-N
CCO[P](=O)(OCC)OC1=C(NC(=O)C2=CC=CC=C2)C=CC2=C1C=C(Br)C=C2
C21H21BrNO5P
null
null
2-benzamido-7-bromonaphthalen-1-yl diethyl phosphate
null
null
null
InChI=1S/C21H20F5N3O4/c1-11(2)27-19(31)20(32)29(12(3)30)28-18(14-6-9-16(22)17(23)10-14)13-4-7-15(8-5-13)33-21(24,25)26/h4-11,18,28H,1-3H3,(H,27,31)
AZAINOZNYRCNTL-UHFFFAOYSA-N
CC(C)NC(=O)C(=O)N(NC(C1=CC=C(OC(F)(F)F)C=C1)C1=CC(F)=C(F)C=C1)C(C)=O
C21H20F5N3O4
null
null
2-(N-{[(3,4-difluorophenyl)[4-(trifluoromethoxy)phenyl]methyl]amino}acetamido)-2-oxo-N-(propan-2-yl)acetamide
null
null
null
InChI=1S/C22H25F4N3O/c1-4-22(7-8-22)15-9-12(2)16(23)10-13(15)11-29(14-5-6-14)21(30)17-18(19(24)25)27-28(3)20(17)26/h9-10,14,19H,4-8,11H2,1-3H3
AZALJYLFNKRNTJ-UHFFFAOYSA-N
CCC1(CC1)C1=C(CN(C2CC2)C(=O)C2=C(F)N(C)N=C2C(F)F)C=C(F)C(C)=C1
C22H25F4N3O
CCC1(CC1)C1=C(CN(C2CC2)C(=O)C2=C(F)N(C)N=C2C(F)F)C=C(F)C(C)=C1
null
N-cyclopropyl-3-(difluoromethyl)-N-{[2-(1-ethylcyclopropyl)-5-fluoro-4-methylphenyl]methyl}-5-fluoro-1-methyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C12H24Br2F2Si/c1-5-6-7-8-9-10-11(13,15)12(14,16)17(2,3)4/h5-10H2,1-4H3/t11-,12+/m0/s1
AZAMMTSWPMUNKM-NWDGAFQWSA-N
CCCCCCC[C@@](F)(Br)[C@](F)(Br)[Si](C)(C)C
C12H24Br2F2Si
CCCCCCCC(F)(Br)C(F)(Br)[Si](C)(C)C
null
[(1R,2R)-1,2-dibromo-1,2-difluorononyl]trimethylsilane
null
null
null
InChI=1S/C18H14N2O4S2/c21-13(10-6-2-1-3-7-10)18-16(23)19-17(15(22)20-18)14(25-26-18)11-8-4-5-9-12(11)24-17/h1-9,13-14,21H,(H,19,23)(H,20,22)/t13?,14-,17+,18-/m0/s1
AZAMUDZZGSDUNT-MTVJJAIVSA-N
[H][C@@]12SS[C@@]3(NC(=O)[C@]1(NC3=O)OC1=CC=CC=C21)C(O)C1=CC=CC=C1
C18H14N2O4S2
null
null
(1S,9S,12S)-12-[hydroxy(phenyl)methyl]-2-oxa-10,11-dithia-13,15-diazatetracyclo[10.2.2.0¹,⁹.0³,⁸]hexadeca-3,5,7-triene-14,16-dione
null
null
null
InChI=1S/C23H23FN2O5/c1-23(2,22(27)28)30-12-16-11-21(26(25-16)20-9-4-3-8-19(20)24)15-6-5-7-17(10-15)31-18-13-29-14-18/h3-11,18H,12-14H2,1-2H3,(H,27,28)
AZANHCNPFMUHSF-UHFFFAOYSA-N
CC(C)(C(=O)O)OCC1=NN(C(=C1)C2=CC(=CC=C2)OC3COC3)C4=CC=CC=C4F
C23H23FN2O5
CC(C)(C(=O)O)OCC1=NN(C(=C1)C2=CC(=CC=C2)OC3COC3)C4=CC=CC=C4F
2-[[1-(2-fluorophenyl)-5-[3-(oxetan-3-yloxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
2-{[1-(2-fluorophenyl)-5-[3-(oxetan-3-yloxy)phenyl]-1H-pyrazol-3-yl]methoxy}-2-methylpropanoic acid
null
null
null
InChI=1S/C15H20N2O7S/c1-15(2,3)24-14(20)16-9(13(18)19)8-25-11-7-5-6-10(23-4)12(11)17(21)22/h5-7,9H,8H2,1-4H3,(H,16,20)(H,18,19)/t9-/m0/s1
AZAODOIKMPXRAW-VIFPVBQESA-N
COC1=CC=CC(SC[C@H](NC(=O)OC(C)(C)C)C(O)=O)=C1[N](=O)=O
C15H20N2O7S
COC1=CC=CC(SCC(NC(=O)OC(C)(C)C)C(O)=O)=C1N(=O)=O
null
(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-[(3-methoxy-2-nitrophenyl)sulfanyl]propanoic acid
null
null
null
InChI=1S/C18H19F5N2O/c1-3-4-5-13-11-24-10-12(2)16(13)25-14-6-8-15(9-7-14)26-18(22,23)17(19,20)21/h6-11H,3-5H2,1-2H3,(H,24,25)
AZAOTTJZRVPJLQ-UHFFFAOYSA-N
CCCCC1=CN=CC(C)=C1NC1=CC=C(OC(F)(F)C(F)(F)F)C=C1
C18H19F5N2O
null
null
3-butyl-5-methyl-N-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]pyridin-4-amine
null
null
null
InChI=1S/C49H29N5/c1-2-14-30(15-3-1)32-18-12-19-33(28-32)47-50-48(37-24-13-17-31-16-4-5-20-34(31)37)52-49(51-47)54-42-26-10-7-22-36(42)40-29-39-35-21-6-9-25-41(35)53-43-27-11-8-23-38(43)44(45(39)53)46(40)54/h1-29H
AZAUBMBEIOYNDK-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=CC=CC(=C1)C1=NC(=NC(=N1)N1C2=CC=CC=C2C2=CC3=C4N(C5=CC=CC=C35)C3=CC=CC=C3C4=C12)C1=CC=CC2=C1C=CC=C2
C49H29N5
null
null
17-(4-{[1,1'-biphenyl]-3-yl}-6-(naphthalen-1-yl)-1,3,5-triazin-2-yl)-8,17-diazaheptacyclo[13.10.1.0²,⁷.0⁸,²⁶.0⁹,¹⁴.0¹⁶,²⁴.0¹⁸,²³]hexacosa-1(26),2,4,6,9,11,13,15,18,20,22,24-dodecaene
null
null
null
InChI=1S/C13H18N2O5/c1-3-4-5-6-10-14-11(20-15-10)7-9(2)13(18)19-8-12(16)17/h2-8H2,1H3,(H,16,17)
AZAWXMIQSULQDF-UHFFFAOYSA-N
CCCCCC1=NOC(=N1)CC(=C)C(=O)OCC(=O)O
C13H18N2O5
CCCCCC1=NOC(=N1)CC(=C)C(=O)OCC(=O)O
2-[2-[(3-pentyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoyloxy]acetic acid
2-({2-[(3-pentyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoyl}oxy)acetic acid
null
null
null
InChI=1S/C22H17BrCl2N6OS/c1-3-26-21(32)18-11(2)28-15-7-6-12(24)9-13(15)19(18)29-22(33)16-10-17(25)30-31(16)20-14(23)5-4-8-27-20/h4-10H,3H2,1-2H3,(H,26,32)(H,28,29,33)
AZBAKWKWZLLTTR-UHFFFAOYSA-N
CCNC(=O)C1=C(NC(=S)C2=CC(Cl)=NN2C2=C(Br)C=CC=N2)C2=C(C=CC(Cl)=C2)N=C1C
C22H17BrCl2N6OS
null
null
4-[1-(3-bromopyridin-2-yl)-3-chloro-1H-pyrazole-5-thioamido]-6-chloro-N-ethyl-2-methylquinoline-3-carboxamide
null
null
null
InChI=1S/C21H23ClF4N4O4S/c1-10(2)18(19(32)28-8-11-3-4-34-9-11)35-15-6-14(13(23)5-12(15)22)29-17(31)7-16(21(24,25)26)30(27)20(29)33/h5-7,10-11,18H,3-4,8-9,27H2,1-2H3,(H,28,32)
AZBARGKZGWZKPI-UHFFFAOYSA-N
CC(C)C(SC1=C(Cl)C=C(F)C(=C1)N1C(=O)C=C(N(N)C1=O)C(F)(F)F)C(=O)NCC1CCOC1
C21H23ClF4N4O4S
null
null
2-({5-[3-amino-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]-2-chloro-4-fluorophenyl}sulfanyl)-3-methyl-N-[(oxolan-3-yl)methyl]butanamide
null
null
null
InChI=1S/C22H19BrNO.HI/c1-25-20-11-12-21-17(15-20)13-14-24(19-5-3-2-4-6-19)22(21)16-7-9-18(23)10-8-16;/h2-12,15H,13-14H2,1H3;1H/q+1;/p-1
AZBDHOXYTORUCJ-UHFFFAOYSA-M
[I-].COC1=CC=C2C(CC[N+](C3=CC=CC=C3)=C2C2=CC=C(Br)C=C2)=C1
C22H19BrINO
null
null
1-(4-bromophenyl)-6-methoxy-2-phenyl-3,4-dihydro-2λ⁵-isoquinolin-2-ylium iodide
null
null
null
InChI=1S/C20H35NO/c1-4-7-8-9-10-11-12-13-14-15-16-17-19-21(18-5-2)20(22)6-3/h2,6H,3-4,7-19H2,1H3
AZBDQAXWAGIMNM-UHFFFAOYSA-N
CCCCCCCCCCCCCCN(CC#C)C(=O)C=C
C20H35NO
CCCCCCCCCCCCCCN(CC#C)C(=O)C=C
N-prop-2-ynyl-N-tetradecylprop-2-enamide
N-(prop-2-yn-1-yl)-N-tetradecylprop-2-enamide
null
null
null
InChI=1S/C21H24O3S2/c1-6-13-11-16(14-7-9-15(25-5)10-8-14)26-19(13)17-18(22)12(2)24-21(3,4)20(17)23/h7-12,23H,6H2,1-5H3
AZBDWPUVMAXWMC-UHFFFAOYSA-N
CCC1=C(SC(=C1)C1=CC=C(SC)C=C1)C1=C(O)C(C)(C)OC(C)C1=O
C21H24O3S2
null
null
4-{3-ethyl-5-[4-(methylsulfanyl)phenyl]thiophen-2-yl}-5-hydroxy-2,6,6-trimethyl-3,6-dihydro-2H-pyran-3-one
null
null
null
InChI=1S/C22H28N2O4.BrH/c1-13(2)7-15-12-24-6-5-14-8-20(27-3)21(28-4)10-17(14)19(24)9-16(15)18(11-23)22(25)26;/h8,10,13,15,19H,5-7,9,12H2,1-4H3,(H,25,26);1H
AZBGSXPDCDGBPN-UHFFFAOYSA-N
Br.COC1=C(OC)C=C2C3CC(C(CC(C)C)CN3CCC2=C1)=C(C#N)C(O)=O
C22H29BrN2O4
null
null
2-cyano-2-[9,10-dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-ylidene]acetic acid hydrobromide
null
null
null
InChI=1S/C35H65NO4SSi2/c1-16-30(39-42(14,15)35(10,11)12)28(9)33(38-13)27(8)22-20-21-26(7)32(37)29-24-41-34(36-29)31(23-25(5)6)40-43(17-2,18-3)19-4/h16,20-22,24-26,28,30-33,37H,1,17-19,23H2,2-15H3/b21-20+,27-22+/t26-,28-,30+,31-,32-,33+/m0/s1
AZBKIAKCZUGGJZ-VWZFKZAASA-N
CC[Si](CC)(CC)O[C@@H](CC(C)C)C1=NC(=CS1)[C@H]([C@@H](C)/C=C/C=C(\C)/[C@H]([C@@H](C)[C@@H](C=C)O[Si](C)(C)C(C)(C)C)OC)O
C35H65NO4SSi2
CC[Si](CC)(CC)OC(CC(C)C)C1=NC(=CS1)C(C(C)C=CC=C(C)C(C(C)C(C=C)O[Si](C)(C)C(C)(C)C)OC)O
(1S,2S,3E,5E,7S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,6,8-trimethyl-1-[2-[(1S)-3-methyl-1-triethylsilyloxybutyl]-1,3-thiazol-4-yl]undeca-3,5,10-trien-1-ol
(1S,2S,3E,5E,7S,8R,9R)-9-[(tert-butyldimethylsilyl)oxy]-7-methoxy-2,6,8-trimethyl-1-{2-[(1S)-3-methyl-1-[(triethylsilyl)oxy]butyl]-1,3-thiazol-4-yl}undeca-3,5,10-trien-1-ol
{"alternativeParents":["CHEMONTID:0004479","CHEMONTID:0004144","CHEMONTID:0003200","CHEMONTID:0001661","CHEMONTID:0003998","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150","CHEMONTID:0003073"],"directParent":"CHEMONTID:0002634","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C16H21NO3/c1-10(2)15-13(8-18)14(17-20-15)9-19-16-11(3)6-5-7-12(16)4/h5-7,10,18H,8-9H2,1-4H3
AZBMTNDPOXULCM-UHFFFAOYSA-N
CC(C)C1=C(CO)C(COC2=C(C)C=CC=C2C)=NO1
C16H21NO3
CC1=C(C(=CC=C1)C)OCC2=NOC(=C2CO)C(C)C
[3-[(2,6-dimethylphenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methanol
{3-[(2,6-dimethylphenoxy)methyl]-5-(propan-2-yl)-1,2-oxazol-4-yl}methanol
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004209","CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0000081","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000286","CHEMONTID:0000278","CHEMONTID:0004150","CHEMONTID:0003073"],"substituents":["Phenoxy compound","M-xylene","Xylene...
{"jp":2,"wo":2,"ep":1,"us":1}
null
InChI=1S/C27H31N3O2.2Cl.Fe/c1-16-12-18(3)24(19(4)13-16)29-26(31-7)22-10-9-11-23(28-22)27(32-8)30-25-20(5)14-17(2)15-21(25)6;;;/h9-15H,1-8H3;;;/q;2*-1;+2
AZBNWVKYBHEMGX-UHFFFAOYSA-N
COC1=[N](C2=C(C)C=C(C)C=C2C)[Fe++]2([Cl-])([Cl-])[N]3=C(C=CC=C13)C(OC)=[N]2C1=C(C)C=C(C)C=C1C |c:2,4,10,19,27,30,36,t:7,17,21,33,(,6.08,;1.35,6.86,;2.58,6.15,;5.79,6.15,;8.36,7.63,;9.7,6.87,;9.7,5.45,;11.03,7.63,;11.03,9.17,;12.26,9.89,;9.7,9.94,;8.36,9.17,;7.14,9.89,;5.79,4.28,;8.63,4.28,;7.8,6.28,;4.19,3.34,;4.19,1.4...
C27H31Cl2FeN3O2
null
null
null
null
null
null
InChI=1S/C21H23ClN4O3/c22-21(29)14-11-15(26-10-4-9-25-8-3-7-23)16-17(18(14)24)20(28)13-6-2-1-5-12(13)19(16)27/h1-2,5-6,11,25-26H,3-4,7-10,23-24H2
AZBORFCEUWSXJQ-UHFFFAOYSA-N
NCCCNCCCNC1=C2C(=O)C3=CC=CC=C3C(=O)C2=C(N)C(=C1)C(Cl)=O
C21H23ClN4O3
NCCCNCCCNC1=C2C(=O)C3=CC=CC=C3C(=O)C2=C(N)C(=C1)C(Cl)=O
null
1-amino-4-({3-[(3-aminopropyl)amino]propyl}amino)-9,10-dioxo-9,10-dihydroanthracene-2-carbonyl chloride
null
null
null
InChI=1S/C29H16BN2.2C19H13N2.Ir/c1-2-9-19-18(8-1)20-11-5-14-24-27(20)28-21(19)12-6-15-25(28)32-26-16-7-17-31-29(26)22-10-3-4-13-23(22)30(24)32;2*1-3-9-15(10-4-1)19-20-17-13-7-8-14-18(17)21(19)16-11-5-2-6-12-16;/h1-9,11-17H;2*1-9,11-14H;/q3*-1;+3
AZBUHEVOBWWOHJ-UHFFFAOYSA-N
C1=2C3=C4C=CC=C3N3B(C5=C6[C-]([Ir+3]78([C-]9=CC=CC=C9C9=[N]7C7=CC=CC=C7N9C7=CC=CC=C7)([C-]7=CC=CC=C7C7=[N]8C8=CC=CC=C8N7C7=CC=CC=C7)[N]7=CC=CC3=C67)=CC=C5)C1=CC=CC=2C1=CC=CC=C41
C67H42BIrN6
null
null
null
null
null
null
InChI=1S/C23H16Br2ClNO3S/c1-31-23(27-14-8-6-13(26)7-9-14)21(22(28)15-4-2-3-5-17(15)24)16-10-19-20(11-18(16)25)30-12-29-19/h2-11,27H,12H2,1H3/b23-21+
AZBUQZSETAOLDD-XTQSDGFTSA-N
CS\C(NC1=CC=C(Cl)C=C1)=C(\C(=O)C1=C(Br)C=CC=C1)C1=C(Br)C=C2OCOC2=C1
C23H16Br2ClNO3S
null
null
(2E)-2-(6-bromo-2H-1,3-benzodioxol-5-yl)-1-(2-bromophenyl)-3-[(4-chlorophenyl)amino]-3-(methylsulfanyl)prop-2-en-1-one
null
null
null
InChI=1S/C2F3O.CHO.4CO.Mn/c3-2(4,5)1-6;5*1-2;/h;1H;;;;;/q2*-1;;;;;+1
AZBWNCCCRKEKNC-UHFFFAOYSA-N
FC(F)(F)[C-](=O)[Mn+]([CH-]=O)(C#[O])(C#[O])(C#[O])C#[O]
C7HF3MnO6
null
null
1-[carbonyltetrakis(hydroxymethyl)manganio]-2,2,2-trifluoro-1-oxoethanuide
null
null
null
InChI=1S/C22H28O3S9/c1-26-17-18(27-2)32-21(31-17)22-33-19(28-3)20(34-22)30-9-7-5-4-6-8-23-10-14-11-24-15-12-29-13-16(15)25-14/h12-14H,4-11H2,1-3H3
AZBYERAVHNNKKM-UHFFFAOYSA-N
CSC1=C(SC(=C2SC(=C(S2)SCCCCCCOCC3COC4=CSC=C4O3)SC)S1)SC
C22H28O3S9
CSC1=C(SC(=C2SC(=C(S2)SCCCCCCOCC3COC4=CSC=C4O3)SC)S1)SC
3-[6-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]hexoxymethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
2-({[6-({2-[4,5-bis(methylsulfanyl)-2H-1,3-dithiol-2-ylidene]-5-(methylsulfanyl)-2H-1,3-dithiol-4-yl}sulfanyl)hexyl]oxy}methyl)-2H,3H-thieno[3,4-b][1,4]dioxine
{"alternativeParents":["CHEMONTID:0001386","CHEMONTID:0000097","CHEMONTID:0004144","CHEMONTID:0003625","CHEMONTID:0003260","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000128","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic ...
null
null
InChI=1S/C23H26N4O2S/c1-23(2)10-9-15-18(13-23)26-22(17-11-14(30-5)12-20(25-17)29-4)27-21(15)16-7-6-8-19(24-16)28-3/h6-8,11-12H,9-10,13H2,1-5H3
AZBZDOBVADMBKQ-UHFFFAOYSA-N
COC1=NC(=CC=C1)C1=C2CCC(C)(C)CC2=NC(=N1)C1=CC(SC)=CC(OC)=N1
C23H26N4O2S
null
null
2-[6-methoxy-4-(methylsulfanyl)pyridin-2-yl]-4-(6-methoxypyridin-2-yl)-7,7-dimethyl-5,6,7,8-tetrahydroquinazoline
null
null
null
InChI=1S/C17H15N3O3/c1-2-22-16(21)12-5-3-4-11-9-20(10-13(11)12)17-19-14-8-18-7-6-15(14)23-17/h3-8H,2,9-10H2,1H3
AZBZNFNOQVWSOX-UHFFFAOYSA-N
CCOC(=O)C1=CC=CC2=C1CN(C2)C3=NC4=C(O3)C=CN=C4
C17H15N3O3
CCOC(=O)C1=CC=CC2=C1CN(C2)C3=NC4=C(O3)C=CN=C4
ethyl 2-([1,3]oxazolo[4,5-c]pyridin-2-yl)-1,3-dihydroisoindole-4-carboxylate
ethyl 2-{[1,3]oxazolo[4,5-c]pyridin-2-yl}-2,3-dihydro-1H-isoindole-4-carboxylate
null
null
null
InChI=1S/C11H9NO.2C10H9NO.Al/c13-11-3-1-2-10(8-11)9-4-6-12-7-5-9;2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;/h1-8,13H;2*2-6,12H,1H3;/q;;;+3/p-3
AZBZYCCVVATDQC-UHFFFAOYSA-K
CC1=[N]2C3=C(C=CC=C3[O-][Al+3]22([O-]C3=CC(=CC=C3)C3=CC=NC=C3)[O-]C3=CC=CC4=C3[N]2=C(C)C=C4)C=C1
C31H24AlN3O3
null
null
null
null
null
null
InChI=1S/C40H49N3O12/c1-50-35(44)32(41-38(47)53-25-29-13-7-4-8-14-29)22-19-28(20-23-33(36(45)51-2)42-39(48)54-26-30-15-9-5-10-16-30)21-24-34(37(46)52-3)43-40(49)55-27-31-17-11-6-12-18-31/h4-18,28,32-34H,19-27H2,1-3H3,(H,41,47)(H,42,48)(H,43,49)/t32-,33-,34-/m0/s1
AZCABCJABLTNSG-AFEGWXKPSA-N
COC(=O)[C@H](CCC(CC[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)OC)CC[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)OC)NC(=O)OCC1=CC=CC=C1
C40H49N3O12
null
null
1,9-dimethyl (2S,8S)-2,8-di{[(benzyloxy)carbonyl]amino}-5-[(3S)-3-{[(benzyloxy)carbonyl]amino}-4-methoxy-4-oxobutyl]nonanedioate
null
null
null
InChI=1S/C21H19N7O5/c1-4-14-6-5-7-18(27-21(29)25(2)23-24-27)17(14)13-33-16-10-8-15(9-11-16)26-12-19(28(30)31)22-20(26)32-3/h4-12H,1,13H2,2-3H3
AZCACRUCIHRCJK-UHFFFAOYSA-N
COC1=NC(=CN1C1=CC=C(OCC2=C(C=CC=C2C=C)N2N=NN(C)C2=O)C=C1)[N](=O)=O
C21H19N7O5
null
null
1-(3-ethenyl-2-{[4-(2-methoxy-4-nitro-1H-imidazol-1-yl)phenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H15ClN6O5S/c1-9(13(16)8-11-4-7-14(27-11)22(23)24)19-20-15(18)21-28(25,26)12-5-2-10(17)3-6-12/h2-8H,17H2,1H3,(H3,18,20,21)
AZCBRBYEFVTPGZ-UHFFFAOYSA-N
CC(=NNC(=N)N[S](=O)(=O)C1=CC=C(N)C=C1)C(Cl)=CC1=CC=C(O1)[N](=O)=O
C15H15ClN6O5S
null
null
N'-(4-aminobenzenesulfonyl)-N-{[3-chloro-4-(5-nitrofuran-2-yl)but-3-en-2-ylidene]amino}guanidine
null
null
null
InChI=1S/C46H37NO/c1-2-9-31(10-3-1)32-17-19-35(20-18-32)47(43-15-8-13-39-38-12-5-7-16-44(38)48-45(39)43)36-21-22-42-40(28-36)37-11-4-6-14-41(37)46(42)33-24-29-23-30(26-33)27-34(46)25-29/h1-22,28-30,33-34H,23-27H2
AZCIKJWWEOZPJI-UHFFFAOYSA-N
C1C2CC3CC1CC(C2)C34C5=C(C=C(C=C5)N(C6=CC=C(C=C6)C7=CC=CC=C7)C8=CC=CC9=C8OC1=CC=CC=C91)C1=CC=CC=C41
C46H37NO
C1C2CC3CC1CC(C2)C34C5=C(C=C(C=C5)N(C6=CC=C(C=C6)C7=CC=CC=C7)C8=CC=CC9=C8OC1=CC=CC=C91)C1=CC=CC=C41
N-(4-phenylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-4-amine
N-{[1,1'-biphenyl]-4-yl}-N-{spiro[adamantane-2,9'-fluoren]-3'-yl}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-amine
null
null
null
InChI=1S/C18H20O6/c1-9-5-10(2)15-12(6-9)23-17-8-14(21)24-18(15,17)16(4,7-13(19)20)22-11(17)3/h5-6,11H,7-8H2,1-4H3,(H,19,20)
AZCJVLMANYBENU-UHFFFAOYSA-N
CC1OC(C)(CC(O)=O)C23OC(=O)CC12OC1=CC(C)=CC(C)=C31
C18H20O6
CC1OC(C)(CC(O)=O)C23OC(=O)CC12OC1=CC(C)=CC(C)=C31
null
2-{3,5,10,12-tetramethyl-14-oxo-8,11,13-trioxatetracyclo[7.3.3.0¹,⁹.0²,⁷]pentadeca-2,4,6-trien-12-yl}acetic acid
null
null
null
InChI=1S/C14H11BrClN3O4/c1-18-13(20)9-11(12(17-18)22-2)23-6-19(14(9)21)8-5-3-4-7(16)10(8)15/h3-5H,6H2,1-2H3
AZCLGHUEVPHJAY-UHFFFAOYSA-N
COC1=NN(C)C(=O)C2=C1OCN(C2=O)C1=C(Br)C(Cl)=CC=C1
C14H11BrClN3O4
null
null
3-(2-bromo-3-chlorophenyl)-8-methoxy-6-methyl-2H,3H,4H,5H,6H-pyridazino[4,5-e][1,3]oxazine-4,5-dione
null
null
null
InChI=1S/C23H22ClF3N6O2/c1-30(2)13-19(34)31(3)16-8-7-14-9-10-32(18(14)12-16)21(35)20-28-22(23(25,26)27)29-33(20)17-6-4-5-15(24)11-17/h4-8,11-12H,9-10,13H2,1-3H3
AZCLMBKCLRZTOV-UHFFFAOYSA-N
CN(C)CC(=O)N(C)C1=CC=C2CCN(C(=O)C3=NC(=NN3C3=CC(Cl)=CC=C3)C(F)(F)F)C2=C1
C23H22ClF3N6O2
CN(C)CC(=O)N(C)C1=CC=C2CCN(C(=O)C3=NC(=NN3C3=CC(Cl)=CC=C3)C(F)(F)F)C2=C1
null
N-{1-[1-(3-chlorophenyl)-3-(trifluoromethyl)-1H-1,2,4-triazole-5-carbonyl]-2,3-dihydro-1H-indol-6-yl}-2-(dimethylamino)-N-methylacetamide
null
null
null
InChI=1S/C26H30O11S/c1-14(6-10-23(29)26(2,3)31)5-8-16-20(37-38(32,33)34)13-22-24(25(16)30)18(28)12-19(36-22)15-7-9-17(27)21(11-15)35-4/h5,7,9,11-13,23,27,29-31H,6,8,10H2,1-4H3,(H,32,33,34)/b14-5+/t23-/m0/s1
AZCLUGOPKCBYCR-AXALFVSMSA-N
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(C\C=C(/C)CC[C@H](O)C(C)(C)O)=C(O[S](O)(=O)=O)C=C2O1
C26H30O11S
CC(=CCC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)OC)OS(=O)(=O)O)CCC(C(C)(C)O)O
[6-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-enyl]-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl] hydrogen sulfate
{6-[(2E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl}oxidanesulfonic acid
{"alternativeParents":["CHEMONTID:0002595","CHEMONTID:0002989","CHEMONTID:0002992","CHEMONTID:0000144","CHEMONTID:0004258","CHEMONTID:0000190","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0004742","CHEMONTID:0004646","CHEMONTID:0000481","CHEMONTID:0000128","CHEMONTID:0004647","CHEMONTID:0001185","CHEMONTID:000414...
null
null
InChI=1S/C40H55N11O18/c1-18(45-37(65)24(10-20-6-4-3-5-7-20)48-34(62)22(41)12-30(57)58)33(61)47-26(13-31(59)60)35(63)43-15-28(54)46-23(8-9-29(55)56)36(64)49-25(11-21-14-42-17-44-21)38(66)50-27(16-52)39(67)51-32(19(2)53)40(68)69/h3-7,14,17-19,22-27,32,52-53H,8-13,15-16,41H2,1-2H3,(H,42,44)(H,43,63)(H,45,65)(H,46,54)(H,47...
AZCMOHSNDCSYLN-SFLWRURBSA-N
C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC(O)=O)C(O)=O
C40H55N11O18
null
null
(4S)-4-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-3-phenylpropanamido]propanamido]-3-carboxypropanamido]acetamido}-4-{[(1S)-1-{[(1S)-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C27H26F3N5O3/c1-4-17-10-18(27(28,29)30)12-19(11-17)33-26-21-13-23(34-25(36)6-5-8-35(2)3)24(14-22(21)31-16-32-26)38-20-7-9-37-15-20/h1,5-6,10-14,16,20H,7-9,15H2,2-3H3,(H,34,36)(H,31,32,33)/b6-5+/t20-/m0/s1
AZCWGIZVDCOAQT-XJDXJNMNSA-N
CN(C)C/C=C/C(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC(=C3)C(F)(F)F)C#C)O[C@H]4CCOC4
C27H26F3N5O3
CN(C)CC=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC(=C3)C(F)(F)F)C#C)OC4CCOC4
(E)-4-(dimethylamino)-N-[4-[3-ethynyl-5-(trifluoromethyl)anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]but-2-enamide
(2E)-4-(dimethylamino)-N-(4-{[3-ethynyl-5-(trifluoromethyl)phenyl]amino}-7-[(3S)-oxolan-3-yloxy]quinazolin-6-yl)but-2-enamide
{"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0002341","CHEMONTID:0003282","CHEMONTID:0000284","CHEMONTID:0000128","CHEMONTID:0001262","CHEMONTID:0003886","CHEMONTID:0001967","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0004478","CHEMONTID:0004140","CHEMONTID:000413...
{"cn":2,"jp":1,"us":2}
null
InChI=1S/C25H29NS2/c1-14(2)9-20-22(10-15(3)4)27-25-23(20)19-7-8-21(26-24(19)28-25)18-12-16(5)11-17(6)13-18/h7-8,11-15H,9-10H2,1-6H3
AZCXBZVAHMSOIC-UHFFFAOYSA-N
CC(C)CC1=C(CC(C)C)C2=C(S1)SC1=NC(=CC=C21)C1=CC(C)=CC(C)=C1
C25H29NS2
null
null
10-(3,5-dimethylphenyl)-3,4-bis(2-methylpropyl)-5,7-dithia-9-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),2(6),3,8,10-pentaene
null
null
null
InChI=1S/C23H19F5N6O2/c1-12(2)14-6-5-7-17(34-22(35)32(4)30-31-34)15(14)10-36-19-9-16(24)18(8-13(19)3)33-11-29-20(21(33)25)23(26,27)28/h5-9,11H,1,10H2,2-4H3
AZCXCZBEGWJBQU-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(N3C=NC(=C3F)C(F)(F)F)C(F)=C2)C(=CC=C1)C(C)=C
C23H19F5N6O2
null
null
1-[2-({5-fluoro-4-[5-fluoro-4-(trifluoromethyl)-1H-imidazol-1-yl]-2-methylphenoxy}methyl)-3-(prop-1-en-2-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H24Cl2N2O5S/c19-13-7-14(20)9-15(8-13)28(26,27)22-16-3-1-4-17(22)18(25)21(5-2-6-23)10-12(16)11-24/h7-9,12,16-17,23-24H,1-6,10-11H2/t12-,16-,17+/m1/s1
AZDAPMSXWNRCAG-JLZZUVOBSA-N
[H][C@]12CCC[C@]([H])(N1[S](=O)(=O)C1=CC(Cl)=CC(Cl)=C1)C(=O)N(CCCO)C[C@@H]2CO
C18H24Cl2N2O5S
[H]C12CCCC([H])(N1S(=O)(=O)C1=CC(Cl)=CC(Cl)=C1)C(=O)N(CCCO)CC2CO
null
(1S,5S,6R)-10-(3,5-dichlorobenzenesulfonyl)-5-(hydroxymethyl)-3-(3-hydroxypropyl)-3,10-diazabicyclo[4.3.1]decan-2-one
null
null
null
InChI=1S/C25H24N4O3S2/c1-25(33-11-4-12-34-25)9-10-29-23(18-6-3-2-5-17(18)13-26)28-15-20(24(29)32)22(31)19(14-27)21(30)16-7-8-16/h2-3,5-6,15-16,30H,4,7-12H2,1H3
AZDBVYFGIMZLIH-UHFFFAOYSA-N
CC1(CCN2C(=O)C(=CN=C2C2=C(C=CC=C2)C#N)C(=O)C(C#N)=C(O)C2CC2)SCCCS1
C25H24N4O3S2
null
null
2-(5-{2-cyano-2-[cyclopropyl(hydroxy)methylidene]acetyl}-1-[2-(2-methyl-1,3-dithian-2-yl)ethyl]-6-oxo-1,6-dihydropyrimidin-2-yl)benzonitrile
null
null
null
InChI=1S/C21H24N2O6S/c1-21(19(26-3)27-4)18(24)17(13-9-11(22)5-7-15(13)29-21)23-14-10-12(25-2)6-8-16(14)28-20(23)30/h5-10,17-19,24H,22H2,1-4H3/t17-,18+,21+/m0/s1
AZDDJOFGKHCDFE-WAOWUJCRSA-N
C[C@@]1([C@@H]([C@H](C2=C(O1)C=CC(=C2)N)N3C4=C(C=CC(=C4)OC)OC3=S)O)C(OC)OC
C21H24N2O6S
CC1(C(C(C2=C(O1)C=CC(=C2)N)N3C4=C(C=CC(=C4)OC)OC3=S)O)C(OC)OC
3-[(2R,3R,4S)-6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-5-methoxy-1,3-benzoxazole-2-thione
3-[(2R,3R,4S)-6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydro-2H-1-benzopyran-4-yl]-5-methoxy-2,3-dihydro-1,3-benzoxazole-2-thione
{"alternativeParents":["CHEMONTID:0000302","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0002453","CHEMONTID:0000083","CHEMONTID:0004144","CHEMONTID:0001661","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001656","CHEMONTID:0000004","CHEMONTID:0004557","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003410","...
{"ca":1,"ep":2,"in":1,"jp":2,"us":2,"wo":1}
null
InChI=1S/C18H27FN4O4Si/c1-13-15(8-7-9-20-13)22-10-16(23(24)25)17(21-22)26-11-14(19)12-27-28(5,6)18(2,3)4/h7-10,14H,11-12H2,1-6H3
AZDKORCYVGMBQS-UHFFFAOYSA-N
CC1=C(C=CC=N1)N2C=C(C(=N2)OCC(CO[Si](C)(C)C(C)(C)C)F)[N+](=O)[O-]
C18H27FN4O4Si
CC1=C(C=CC=N1)N2C=C(C(=N2)OCC(CO[Si](C)(C)C(C)(C)C)F)[N+](=O)[O-]
tert-butyl-[2-fluoro-3-[1-(2-methylpyridin-3-yl)-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane
3-(3-{3-[(tert-butyldimethylsilyl)oxy]-2-fluoropropoxy}-4-nitro-1H-pyrazol-1-yl)-2-methylpyridine
null
null
null
InChI=1S/C36H35P/c1-3-5-17-28(16-4-2)33-27-26-29-18-12-13-23-32(29)36(33)34-24-14-15-25-35(34)37(30-19-8-6-9-20-30)31-21-10-7-11-22-31/h6-15,17-27H,3-5,16H2,1-2H3
AZDKTZCPYHLTHZ-UHFFFAOYSA-N
CCCC=C(CCC)C1=C(C2=CC=CC=C2C=C1)C3=CC=CC=C3P(C4=CC=CC=C4)C5=CC=CC=C5
C36H35P
CCCC=C(CCC)C1=C(C2=CC=CC=C2C=C1)C3=CC=CC=C3P(C4=CC=CC=C4)C5=CC=CC=C5
[2-(2-oct-4-en-4-ylnaphthalen-1-yl)phenyl]-diphenylphosphane
{2-[2-(oct-4-en-4-yl)naphthalen-1-yl]phenyl}diphenylphosphane
null
null
null
InChI=1S/C13H9F6N3O3/c1-2-24-11(23)9-10(12(14,15)16)20-21-22(9)7-5-3-4-6-8(7)25-13(17,18)19/h3-6H,2H2,1H3
AZDNWEDRRSBDTN-UHFFFAOYSA-N
CCOC(=O)C1=C(N=NN1C2=CC=CC=C2OC(F)(F)F)C(F)(F)F
C13H9F6N3O3
CCOC(=O)C1=C(N=NN1C2=CC=CC=C2OC(F)(F)F)C(F)(F)F
ethyl 3-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)triazole-4-carboxylate
ethyl 1-[2-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1H-1,2,3-triazole-5-carboxylate
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0004144","CHEMONTID:0004160","CHEMONTID:0001238","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0003315","intermediateNodes":[...
{"ep":1,"tw":1,"us":1,"wo":2}
null
InChI=1S/C23H23F4N5O2/c1-32-19(13-34-18-5-2-4-16(12-18)23(25,26)27)30-31-20(32)15-6-8-17(9-7-15)29-21(33)22(24)10-3-11-28-14-22/h2,4-9,12,28H,3,10-11,13-14H2,1H3,(H,29,33)
AZDPFORWRHUKED-UHFFFAOYSA-N
CN1C(=NN=C1C2=CC=C(C=C2)NC(=O)C3(CCCNC3)F)COC4=CC=CC(=C4)C(F)(F)F
C23H23F4N5O2
CN1C(=NN=C1C2=CC=C(C=C2)NC(=O)C3(CCCNC3)F)COC4=CC=CC(=C4)C(F)(F)F
3-fluoro-N-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]piperidine-3-carboxamide
3-fluoro-N-[4-(4-methyl-5-{[3-(trifluoromethyl)phenoxy]methyl}-4H-1,2,4-triazol-3-yl)phenyl]piperidine-3-carboxamide
null
null
null
InChI=1S/C21H23NS2/c1-2-22-20-17-11-7-6-10-16(17)12-13-19(20)24-21(22)18(14-23)15-8-4-3-5-9-15/h6-7,10-15H,2-5,8-9H2,1H3/b21-18+
AZDRTNGZXYXSBR-DYTRJAOYSA-N
CCN1\C(SC2=C1C1=CC=CC=C1C=C2)=C(\C=S)C1CCCCC1
C21H23NS2
null
null
2-cyclohexyl-2-[(2Z)-1-ethyl-1H,2H-naphtho[1,2-d][1,3]thiazol-2-ylidene]ethanethial
null
null
null
InChI=1S/C29H23Cl2FN2O4/c1-29(2)20(14-21(30)17-9-11-24-25(13-17)37-16-36-24)27(29)28(35)38-26(15-33)18-8-10-22(32)23(12-18)34(31)19-6-4-3-5-7-19/h3-14,20,26-27H,16H2,1-2H3
AZDYBJYTUYQPSA-UHFFFAOYSA-N
CC1(C)C(C=C(Cl)C2=CC=C3OCOC3=C2)C1C(=O)OC(C#N)C1=CC(N(Cl)C2=CC=CC=C2)=C(F)C=C1
C29H23Cl2FN2O4
CC1(C)C(C=C(Cl)C2=CC=C3OCOC3=C2)C1C(=O)OC(C#N)C1=CC(N(Cl)C2=CC=CC=C2)=C(F)C=C1
null
{3-[chloro(phenyl)amino]-4-fluorophenyl}(cyano)methyl 3-[2-(2H-1,3-benzodioxol-5-yl)-2-chloroethenyl]-2,2-dimethylcyclopropane-1-carboxylate
null
null
null
InChI=1S/C25H37N5O3/c1-18-15-20-22(33-18)16-21-23(31)30(14-13-28-11-9-27(3)10-12-28)25(2,17-29(20)21)24(32)26-19-7-5-4-6-8-19/h15-16,19H,4-14,17H2,1-3H3,(H,26,32)
AZDYEFIYEAOQBF-UHFFFAOYSA-N
CC1=CC2=C(O1)C=C3N2CC(N(C3=O)CCN4CCN(CC4)C)(C)C(=O)NC5CCCCC5
C25H37N5O3
CC1=CC2=C(O1)C=C3N2CC(N(C3=O)CCN4CCN(CC4)C)(C)C(=O)NC5CCCCC5
N-cyclohexyl-4,11-dimethyl-10-[2-(4-methylpiperazin-1-yl)ethyl]-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
N-cyclohexyl-4,11-dimethyl-10-[2-(4-methylpiperazin-1-yl)ethyl]-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.0²,⁶]dodeca-2(6),3,7-triene-11-carboxamide
{"alternativeParents":["CHEMONTID:0001918","CHEMONTID:0004817","CHEMONTID:0003358","CHEMONTID:0001664","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
{"ep":1}
null
InChI=1S/C35H40O7/c1-7-16-35(21-36,22-37)17-18-40-30-14-12-28(19-25(30)6)26-8-10-27(11-9-26)29-13-15-31(41-33(38)23(2)3)32(20-29)42-34(39)24(4)5/h8-15,19-20,36-37H,2,4,7,16-18,21-22H2,1,3,5-6H3
AZDYQXJAOPFAJP-UHFFFAOYSA-N
CCCC(CO)(CO)CCOC1=C(C)C=C(C=C1)C1=CC=C(C=C1)C1=CC(OC(=O)C(C)=C)=C(OC(=O)C(C)=C)C=C1
C35H40O7
null
null
4'-{4-[4-hydroxy-3-(hydroxymethyl)-3-propylbutoxy]-3-methylphenyl}-4-[(2-methylprop-2-enoyl)oxy]-[1,1'-biphenyl]-3-yl 2-methylprop-2-enoate
null
null
null