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chemical-structure

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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C22H17F6N7O3/c1-33-21(36)35(32-31-33)16-7-12(23)6-14(11-2-3-11)15(16)10-37-19-4-5-34(30-19)18-9-13(38-20(24)25)8-17(29-18)22(26,27)28/h4-9,11,20H,2-3,10H2,1H3
ANXNZIHLYBUXMY-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C=C2)C2=CC(OC(F)F)=CC(=N2)C(F)(F)F)C(=CC(F)=C1)C1CC1
C22H17F6N7O3
null
null
1-{3-cyclopropyl-2-[({1-[4-(difluoromethoxy)-6-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-3-yl}oxy)methyl]-5-fluorophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H11F4N7O2/c1-9-4-25-29(7-9)14-12(18(20,21)22)3-2-11(13(14)19)15(30)26-17-28-27-16(31-17)10-5-23-8-24-6-10/h2-8H,1H3,(H,26,28,30)
ANXQRWYKGNEDBV-UHFFFAOYSA-N
CC1=CN(N=C1)C1=C(C=CC(C(=O)NC2=NN=C(O2)C2=CN=CN=C2)=C1F)C(F)(F)F
C18H11F4N7O2
null
null
2-fluoro-3-(4-methyl-1H-pyrazol-1-yl)-N-[5-(pyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C18H11F6NO3.C16H13ClF3NO4/c19-11-5-4-8(6-10(11)18(22,23)24)9-7-28-17(27)14(9)16(26)25-13-3-1-2-12(20)15(13)21;1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h1-6,9,14H,7H2,(H,25,26);3-9H,1-2H3/t9-,14+;/m1./s1
ANXUVHZLIALALO-ZISODDOFSA-N
COC(=O)C(C)OC1=CC=C(OC2=C(Cl)C=C(C=N2)C(F)(F)F)C=C1.FC1=CC=CC(NC(=O)[C@@H]2[C@H](COC2=O)C2=CC(=C(F)C=C2)C(F)(F)F)=C1F
C34H24ClF9N2O7
null
null
(3S,4S)-N-(2,3-difluorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxooxolane-3-carboxamide; methyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate
null
null
null
InChI=1S/C24H20N2O8/c1-24(2)33-22(31)18(23(32)34-24)17(15-10-25-16-8-7-11(27)9-14(15)16)21(30)26-19(28)12-5-3-4-6-13(12)20(26)29/h3-10,17-18,21,25,27,30H,1-2H3
ANXWNQDJUAUWHK-UHFFFAOYSA-N
CC1(C)OC(=O)C(C(C(O)N2C(=O)C3=CC=CC=C3C2=O)C2=CNC3=CC=C(O)C=C23)C(=O)O1
C24H20N2O8
null
null
2-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
null
null
null
InChI=1S/C17H13BrIN7S/c1-17(2,16-24-23-15(27-16)14-21-7-4-8-22-14)26-9-11(19)13(25-26)12-10(18)5-3-6-20-12/h3-9H,1-2H3
ANXXNNAPBWZQSP-UHFFFAOYSA-N
CC(C)(N1C=C(I)C(=N1)C1=C(Br)C=CC=N1)C1=NN=C(S1)C1=NC=CC=N1
C17H13BrIN7S
null
null
2-(5-{2-[3-(3-bromopyridin-2-yl)-4-iodo-1H-pyrazol-1-yl]propan-2-yl}-1,3,4-thiadiazol-2-yl)pyrimidine
null
null
null
InChI=1S/C13H16N4O2/c18-8-4-7-11-9-17-13(14-15-16-17)12(19-11)10-5-2-1-3-6-10/h1-3,5-6,11-12,18H,4,7-9H2/t11-,12+/m0/s1
ANXYRRDBODNVBS-WEUYFXHZSA-N
OCCC[C@H]1CN2N=NN=C2[C@H](O1)C1=CC=CC=C1
C13H16N4O2
null
null
3-[(6S,8R)-8-phenyl-5H,6H,8H-[1,2,3,4]tetrazolo[5,1-c][1,4]oxazin-6-yl]propan-1-ol
null
null
null
InChI=1S/C23H20F5N7O3/c1-13-21(29-11-19(30-13)33(2)16-8-5-4-7-14(16)20(24)25)37-12-15-17(35-22(36)34(3)31-32-35)9-6-10-18(15)38-23(26,27)28/h4-11,20H,12H2,1-3H3
ANXZERJIZAERDR-UHFFFAOYSA-N
CN(C1=CN=C(OCC2=C(C=CC=C2OC(F)(F)F)N2N=NN(C)C2=O)C(C)=N1)C1=C(C=CC=C1)C(F)F
C23H20F5N7O3
null
null
1-(2-{[(5-{[2-(difluoromethyl)phenyl](methyl)amino}-3-methylpyrazin-2-yl)oxy]methyl}-3-(trifluoromethoxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H28N2O7S2/c1-13(7-5-9-31-15(3)28)20-17(12-36-25-27-26-23(34-25)19-8-6-10-35-19)11-18-21(14(2)24(30)33-18)22(20)32-16(4)29/h6,8,10,13,18,21-22H,2,5,7,9,11-12H2,1,3-4H3/t13-,18+,21+,22+/m0/s1
ANXZJAKTGZRVFY-NWBGDUSSSA-N
[H][C@@]12CC(CSC3=NN=C(O3)C3=CC=CS3)=C([C@@H](C)CCCOC(C)=O)[C@@H](OC(C)=O)[C@]1([H])C(=C)C(=O)O2
C25H28N2O7S2
null
null
(4S)-4-[(3aR,4S,7aR)-4-(acetyloxy)-3-methylidene-2-oxo-6-({[5-(thiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}methyl)-2,3,3a,4,7,7a-hexahydro-1-benzofuran-5-yl]pentyl acetate
null
null
null
InChI=1S/C26H30F4N6O2S3/c27-21(28)15-12-16(22(29)30)36(33-15)13-18(39)35-10-5-14(6-11-35)24-32-25(34-41-24)31-23(40)19-17(37)4-9-26(20(19)38)7-2-1-3-8-26/h12,14,21-22,38H,1-11,13H2,(H,31,34,40)
ANXZPGDRJRBRFO-UHFFFAOYSA-N
OC1=C(C(=S)NC2=NSC(=N2)C2CCN(CC2)C(=S)CN2N=C(C=C2C(F)F)C(F)F)C(=O)CCC11CCCCC1
C26H30F4N6O2S3
null
null
N-[5-(1-{2-[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]ethanethioyl}piperidin-4-yl)-1,2,4-thiadiazol-3-yl]-1-hydroxy-3-oxospiro[5.5]undec-1-ene-2-carbothioamide
null
null
null
InChI=1S/C23H19NO5/c1-2-27-21(25)11-24-23(26)22-16-10-20-19(28-12-29-20)9-14(16)8-17-15-6-4-3-5-13(15)7-18(17)22/h3-6,8-10H,2,7,11-12H2,1H3,(H,24,26)
ANYBAZMNYHURLQ-UHFFFAOYSA-N
CCOC(=O)CNC(=O)C1=C2CC3=CC=CC=C3C2=CC2=CC3=C(OCO3)C=C12
C23H19NO5
null
null
ethyl 2-({16,18-dioxapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-1(20),2,4,6,8,11,13,15(19)-octaen-12-yl}formamido)acetate
null
null
null
InChI=1S/C28H27NO6/c1-28(27(32)34-17-19-8-5-7-18-6-3-4-9-22(18)19)12-10-21(11-13-28)35-24-15-23(26(30)31)25(33-2)14-20(24)16-29/h3-9,14-15,21H,10-13,17H2,1-2H3,(H,30,31)/t21-,28+
ANYBIHMLDHWFBO-XJTLEKEGSA-N
COC1=CC(C#N)=C(O[C@H]2CC[C@](C)(CC2)C(=O)OCC2=CC=CC3=C2C=CC=C3)C=C1C(O)=O
C28H27NO6
COC1=CC(C#N)=C(OC2CCC(C)(CC2)C(=O)OCC2=CC=CC3=C2C=CC=C3)C=C1C(O)=O
null
4-cyano-2-methoxy-5-{[(1s,4s)-4-methyl-4-{[(naphthalen-1-yl)methoxy]carbonyl}cyclohexyl]oxy}benzoic acid
null
null
null
InChI=1S/C21H24O6S/c1-23-18-17-16(13-25-20(27-17)14-9-5-3-6-10-14)26-21(19(18)24-2)28(22)15-11-7-4-8-12-15/h3-12,16-21H,13H2,1-2H3/t16-,17-,18+,19+,20-,21-,28-/m1/s1
ANYFVFWLIAUUAL-RDBZJIEZSA-N
[H][C@@]12CO[C@H](O[C@@]1([H])[C@H](OC)[C@H](OC)[C@]([H])(O2)[S@](=O)C1=CC=CC=C1)C1=CC=CC=C1
C21H24O6S
null
null
(2R,4aR,6R,7S,8S,8aR)-6-[(R)-benzenesulfinyl]-7,8-dimethoxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine
null
null
null
InChI=1S/C18H19N3O/c1-12(22)21-17-10-14(4-5-15(17)11-20-21)13-6-8-16(9-7-13)18(2,3)19/h4-11H,19H2,1-3H3
ANYGXLYLZMSBTR-UHFFFAOYSA-N
CC(=O)N1C2=C(C=CC(=C2)C3=CC=C(C=C3)C(C)(C)N)C=N1
C18H19N3O
CC(=O)N1C2=C(C=CC(=C2)C3=CC=C(C=C3)C(C)(C)N)C=N1
1-[6-[4-(2-aminopropan-2-yl)phenyl]indazol-1-yl]ethanone
1-{6-[4-(2-aminopropan-2-yl)phenyl]-1H-indazol-1-yl}ethan-1-one
{"alternativeParents":["CHEMONTID:0002811","CHEMONTID:0003899","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0003922","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000080","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"ca":2,"cn":2,"ep":4,"jp":3,"us":6}
null
InChI=1S/C14H15ClN2O3S.ClH/c1-2-20-11-5-8-14(13(15)9-11)17-21(18,19)12-6-3-10(16)4-7-12;/h3-9,17H,2,16H2,1H3;1H
ANYHEGUHQHYIIR-UHFFFAOYSA-N
Cl.CCOC1=CC(Cl)=C(N[S](=O)(=O)C2=CC=C(N)C=C2)C=C1
C14H16Cl2N2O3S
null
null
4-amino-N-(2-chloro-4-ethoxyphenyl)benzene-1-sulfonamide hydrochloride
null
null
null
InChI=1S/C25H30Cl2FNOS2/c1-4-6-7-10-19(9-5-2)32-24(29-18-13-14-22(28)21(27)17-18)15-16-31-25-20(26)11-8-12-23(25)30-3/h8,11-17,19H,4-7,9-10H2,1-3H3/b16-15+,29-24?
ANYMMRLENAWOJR-BFHYDODZSA-N
CCCCCC(CCC)SC(\C=C\SC1=C(OC)C=CC=C1Cl)=NC1=CC(Cl)=C(F)C=C1
C25H30Cl2FNOS2
null
null
(2E)-N-(3-chloro-4-fluorophenyl)-3-[(2-chloro-6-methoxyphenyl)sulfanyl]-1-(nonan-4-ylsulfanyl)prop-2-en-1-imine
null
null
null
InChI=1S/C22H21ClFN7O4/c1-4-6-13-7-5-8-18(30-22(32)29(3)27-28-30)15(13)11-35-19-10-17(24)14(9-16(19)23)20-25-12(2)21(26-20)31(33)34/h5,7-10H,4,6,11H2,1-3H3,(H,25,26)
ANYMXCJVPROKDU-UHFFFAOYSA-N
CCCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Cl)C=C(C2=NC(C)=C(N2)[N](=O)=O)C(F)=C1
C22H21ClFN7O4
null
null
1-(2-{[2-chloro-5-fluoro-4-(4-methyl-5-nitro-1H-imidazol-2-yl)phenoxy]methyl}-3-propylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C61H99N11O11/c1-35(2)27-43(63)53(74)66-45(28-36(3)4)56(77)68-47(30-38(7)8)58(79)71-50(33-42-23-17-14-18-24-42)59(80)70-49(32-41-21-15-13-16-22-41)54(75)64-34-51(73)65-44(25-19-20-26-62)55(76)67-46(29-37(5)6)57(78)69-48(31-39(9)10)60(81)72-52(40(11)12)61(82)83/h13-18,21-24,35-40,43-50,52H,19-20,25-34,62-63H2,1-...
ANYOZVRJLHDRQS-ILTQQDHSSA-N
CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(O)=O
C61H99N11O11
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-4-methylpentanamido]-4-methylpentanamido]-3-phenylpropanamido]-3-phenylpropanamido]acetamido}hexanamido]-4-methylpentanamido]-4-methylpentanamido]-3-methylbutanoic acid
null
null
null
InChI=1S/C41H33N2PS2/c1-44(45)34-16-8-7-15-32(34)41(24-10-3-11-25-41)33-26-30(22-23-35(33)44)27-18-20-28(21-19-27)37-39-38(31-14-6-9-17-36(31)46-39)43-40(42-37)29-12-4-2-5-13-29/h2,4-9,12-23,26H,3,10-11,24-25H2,1H3
ANYPJDBLMPJYSU-UHFFFAOYSA-N
C[P]1(=S)C2=CC=CC=C2C2(CCCCC2)C2=CC(=CC=C12)C1=CC=C(C=C1)C1=C2SC3=CC=CC=C3C2=NC(=N1)C1=CC=CC=C1
C41H33N2PS2
null
null
10-methyl-2-(4-{4-phenyl-8-thia-3,5-diazatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}phenyl)-10H-spiro[acridophosphine-9,1'-cyclohexane]-10-thione
null
null
null
InChI=1S/C24H20Cl2N4O2/c1-29-21-12-11-17(25)13-18(21)24(16-7-3-2-4-8-16)28-30(15-23(29)32)22(31)14-27-20-10-6-5-9-19(20)26/h2-13,27H,14-15H2,1H3/b28-24-
ANYUYFMVVJJRPX-COOPMVRXSA-N
CN1C2=CC=C(Cl)C=C2\C(=N/N(CC1=O)C(=O)CNC1=C(Cl)C=CC=C1)C1=CC=CC=C1
C24H20Cl2N4O2
CN1C2=CC=C(Cl)C=C2C(=NN(CC1=O)C(=O)CNC1=C(Cl)C=CC=C1)C1=CC=CC=C1
null
8-chloro-4-{2-[(2-chlorophenyl)amino]acetyl}-1-methyl-6-phenyl-1,2,3,4-tetrahydro-1,4,5-benzotriazocin-2-one
null
null
null
InChI=1S/C19H31NO2/c1-13(11-20(8)12-21)14-9-15(18(2,3)4)17(22)16(10-14)19(5,6)7/h9-10,12-13,22H,11H2,1-8H3
ANYXMOCHURYKLO-UHFFFAOYSA-N
CC(CN(C)C=O)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C
C19H31NO2
CC(CN(C)C=O)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C
null
N-[2-(3,5-di-tert-butyl-4-hydroxyphenyl)propyl]-N-methylformamide
null
null
null
InChI=1S/C10H22O8S4.2Na/c11-21(12,13)9-1-3-17-5-7-19-20-8-6-18-4-2-10-22(14,15)16;;/h1-10H2,(H,11,12,13)(H,14,15,16);;
ANYYFJJPABGXMN-UHFFFAOYSA-N
O[S](=O)(=O)CCCOCCSSCCOCCC[S](O)(=O)=O.[Na].[Na]
C10H22Na2O8S4
null
null
3-(2-{[2-(3-sulfopropoxy)ethyl]disulfanyl}ethoxy)propane-1-sulfonic acid disodium
null
null
null
InChI=1S/C22H19ClF4N4O5S/c1-29-16(22(25,26)27)8-17(32)31(21(29)35)15-7-14(12(23)6-13(15)24)28-20-30(18(33)10-37-20)9-19(34)36-11-4-2-3-5-11/h6-8,11H,2-5,9-10H2,1H3
ANZBZUVUTJVMAS-UHFFFAOYSA-N
CN1C(=O)N(C(=O)C=C1C(F)(F)F)C1=CC(N=C2SCC(=O)N2CC(=O)OC2CCCC2)=C(Cl)C=C1F
C22H19ClF4N4O5S
CN1C(=O)N(C(=O)C=C1C(F)(F)F)C1=CC(N=C2SCC(=O)N2CC(=O)OC2CCCC2)=C(Cl)C=C1F
cyclopentyl 2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]imino-4-oxo-1,3-thiazolidin-3-yl]acetate
cyclopentyl 2-[2-({2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenyl}imino)-4-oxo-1,3-thiazolidin-3-yl]acetate
{"alternativeParents":["CHEMONTID:0000291","CHEMONTID:0001099","CHEMONTID:0001100","CHEMONTID:0001030","CHEMONTID:0001031","CHEMONTID:0002202","CHEMONTID:0003890","CHEMONTID:0000226","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0001238","CHEMONTID:0001232","CHEMONTID:0000160","CHEMONTID:0003633","CHEMONTID:000413...
null
null
InChI=1S/C11H16NP/c1-2-12-9-6-10-13(12)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
ANZPBZFCCQVGNC-UHFFFAOYSA-N
CCN1CCCP1C1=CC=CC=C1
C11H16NP
null
null
1-ethyl-2-phenyl-1,2-azaphospholidine
null
null
null
InChI=1S/C19H20F5NO2/c1-12-9-25-10-15(26-11-18(20,21)22)16(12)19(23,24)13-5-7-14(8-6-13)27-17(2,3)4/h5-10H,11H2,1-4H3
ANZVUECPFHQHNX-UHFFFAOYSA-N
CC1=C(C(OCC(F)(F)F)=CN=C1)C(F)(F)C1=CC=C(OC(C)(C)C)C=C1
C19H20F5NO2
null
null
4-{[4-(tert-butoxy)phenyl]difluoromethyl}-3-methyl-5-(2,2,2-trifluoroethoxy)pyridine
null
null
null
InChI=1S/C15H19F2N3O/c1-2-7-15(9-3-4-9)8-18-14(20-21)19-11-6-5-10(16)13(17)12(11)15/h5-6,9,21H,2-4,7-8H2,1H3,(H2,18,19,20)/t15-/m1/s1
ANZWLAKRIAKQQW-OAHLLOKOSA-N
CCC[C@@]1(CNC(NC2=CC=C(F)C(F)=C12)=NO)C1CC1
C15H19F2N3O
null
null
N-[(5R)-5-cyclopropyl-6,7-difluoro-5-propyl-2,3,4,5-tetrahydro-1H-1,3-benzodiazepin-2-ylidene]hydroxylamine
null
null
null
InChI=1S/C5H6N2OS/c1-8-5(6)4-2-9-3-7-4/h2-3,6H,1H3
ANZWWGDXKYZKSU-UHFFFAOYSA-N
COC(=N)C1=CSC=N1
C5H6N2OS
COC(=N)C1=CSC=N1
methyl 1,3-thiazole-4-carboximidate
methyl 1,3-thiazole-4-carboximidate
{"alternativeParents":["CHEMONTID:0004144","CHEMONTID:0002285","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000095","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass":"CHEMONTID:0000095...
{"ca":1,"gb":1,"us":4}
null
InChI=1S/C34H24N2O2/c37-36(38)30-23-21-29(22-24-30)35-33(27-17-9-3-10-18-27)31(25-13-5-1-6-14-25)32(26-15-7-2-8-16-26)34(35)28-19-11-4-12-20-28/h1-24H
AOADGWYRRVAKQD-UHFFFAOYSA-N
O=[N](=O)C1=CC=C(C=C1)N1C(=C(C(=C1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
C34H24N2O2
C1=CC=C(C=C1)C2=C(N(C(=C2C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=C(C=C5)[N+](=O)[O-])C6=CC=CC=C6
1-(4-nitrophenyl)-2,3,4,5-tetraphenylpyrrole
1-(4-nitrophenyl)-2,3,4,5-tetraphenyl-1H-pyrrole
null
null
null
InChI=1S/C19H22FN3O3/c20-14(13-25-16-4-2-1-3-5-16)10-23-11-18(12-23)26-17-8-6-15(7-9-17)22-19(21)24/h1-9,14,18H,10-13H2,(H3,21,22,24)
AOADJEIOAPLCID-UHFFFAOYSA-N
C1C(CN1CC(COC2=CC=CC=C2)F)OC3=CC=C(C=C3)NC(=O)N
C19H22FN3O3
C1C(CN1CC(COC2=CC=CC=C2)F)OC3=CC=C(C=C3)NC(=O)N
[4-[1-(2-fluoro-3-phenoxypropyl)azetidin-3-yl]oxyphenyl]urea
(4-{[1-(2-fluoro-3-phenoxypropyl)azetidin-3-yl]oxy}phenyl)urea
null
null
null
InChI=1S/C16H22BrNO3/c1-11(2)14-8-21-16(9-17,10-18-14)13-6-4-12(5-7-13)15(19)20-3/h4-7,11,14,18H,8-10H2,1-3H3/t14-,16+/m1/s1
AOADRVUFBWHTLR-ZBFHGGJFSA-N
COC(=O)C1=CC=C(C=C1)[C@]1(CBr)CN[C@H](CO1)C(C)C
C16H22BrNO3
null
null
methyl 4-[(2R,5S)-2-(bromomethyl)-5-(propan-2-yl)morpholin-2-yl]benzoate
null
null
null
InChI=1S/2C8H9N3O4.4C5H10O2.2Rh/c2*12-8(7-2-1-3-9-6-7)10-4-5-15-11(13)14;4*1-5(2,3)4(6)7;;/h2*1-3,6H,4-5H2,(H,10,12);4*1-3H3,(H,6,7);;/q;;;;;;2*+2/p-4
AOAFNUFDTGMIDR-UHFFFAOYSA-J
CC(C)(C)C1=[O][Rh++]234([O-]C(=[O][Rh++]2([O-]1)([O-]C(=[O]3)C(C)(C)C)([O]=C([O-]4)C(C)(C)C)[N]1=CC=CC(=C1)C(=O)NCCO[N](=O)=O)C(C)(C)C)[N]1=CC=CC(=C1)C(=O)NCCO[N](=O)=O
C36H54N6O16Rh2
null
null
null
null
null
null
InChI=1S/C18H18N2/c1-18(2,3)15-9-10-16-14(11-15)12-19-17(20-16)13-7-5-4-6-8-13/h4-12H,1-3H3
AOAIPOWUDXKKJA-UHFFFAOYSA-N
CC(C)(C)C1=CC2=C(C=C1)N=C(N=C2)C1=CC=CC=C1
C18H18N2
CC(C)(C)C1=CC2=CN=C(N=C2C=C1)C3=CC=CC=C3
6-tert-butyl-2-phenylquinazoline
6-tert-butyl-2-phenylquinazoline
null
null
null
InChI=1S/C31H26N4O3/c1-38-25-7-4-5-21(19-25)15-17-34-18-16-32-31(34)23-9-12-24(13-10-23)35-27-14-11-22-6-2-3-8-26(22)30(27)33-28(36)20-29(35)37/h2-14,16,18-19H,15,17,20H2,1H3,(H,33,36)
AOASPPLCUABEFA-UHFFFAOYSA-N
COC1=CC=CC(=C1)CCN2C=CN=C2C3=CC=C(C=C3)N4C(=O)CC(=O)NC5=C4C=CC6=CC=CC=C65
C31H26N4O3
COC1=CC=CC(=C1)CCN2C=CN=C2C3=CC=C(C=C3)N4C(=O)CC(=O)NC5=C4C=CC6=CC=CC=C65
5-[4-[1-[2-(3-methoxyphenyl)ethyl]imidazol-2-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
5-(4-{1-[2-(3-methoxyphenyl)ethyl]-1H-imidazol-2-yl}phenyl)-1H,2H,3H,4H,5H-naphtho[1,2-b][1,4]diazepine-2,4-dione
null
{"ep":1,"us":1,"wo":1}
null
InChI=1S/C23H28O7/c1-12(24)30-19-10-17(22(27)28-3)23(2)6-4-15-16(20(23)21(19)26)8-14(9-18(15)25)13-5-7-29-11-13/h5,7,11,14-17,19-20H,4,6,8-10H2,1-3H3/t14-,15-,16+,17+,19+,20+,23+/m1/s1
AOAXCCIPITYJEM-LLEPBLAPSA-N
CC(=O)O[C@H]1C[C@H]([C@@]2(CC[C@@H]3[C@@H]([C@H]2C1=O)C[C@H](CC3=O)C4=COC=C4)C)C(=O)OC
C23H28O7
CC(=O)OC1CC(C2(CCC3C(C2C1=O)CC(CC3=O)C4=COC=C4)C)C(=O)OC
methyl (1R,3S,4aR,4bS,6R,8aR,10aR)-3-acetyloxy-6-(furan-3-yl)-10a-methyl-4,8-dioxo-2,3,4a,4b,5,6,7,8a,9,10-decahydro-1H-phenanthrene-1-carboxylate
methyl (1R,3S,4aR,4bS,6R,8aR,10aR)-3-(acetyloxy)-6-(furan-3-yl)-10a-methyl-4,8-dioxo-tetradecahydrophenanthrene-1-carboxylate
null
null
null
InChI=1S/C20H40O6/c1-6-8-9-10-11-13-24-19-18(23-12-7-2)17(21)16(14-25-15(3)4)26-20(19)22-5/h15-21H,6-14H2,1-5H3/t16-,17-,18+,19-,20?/m1/s1
AOAYVULOTUJUKC-QUIYGKKVSA-N
CCCCCCCO[C@H]1C(OC)O[C@H](COC(C)C)[C@@H](O)[C@@H]1OCCC
C20H40O6
CCCCCCCOC1C(C(C(OC1OC)COC(C)C)O)OCCC
(2R,3R,4S,5R)-5-heptoxy-6-methoxy-2-(propan-2-yloxymethyl)-4-propoxyoxan-3-ol
(2R,3R,4S,5R)-5-(heptyloxy)-6-methoxy-2-[(propan-2-yloxy)methyl]-4-propoxyoxan-3-ol
{"alternativeparents":["CHEMONTID:0002012","CHEMONTID:0001540","CHEMONTID:0001661","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0001656","CHEMONTID:0004150"],"class":"CHEMONTID:0000323","directparent":"CHEMONTID:0002207","intermediatenodes":["CHEMONTID:0002105"],"kingdom":"CHEMONTID:0000000","molecularframework":...
{"ep":1,"us":1}
null
InChI=1S/C19H21F10NOS/c1-14(2,11-5-7-12(8-6-11)17(22,23)24)15(3,13(31)30-4)32-10-9-16(20,21)18(25,26)19(27,28)29/h5-8H,9-10H2,1-4H3,(H,30,31)
AOBGCULGTQTFHK-UHFFFAOYSA-N
CNC(=O)C(C)(SCCC(F)(F)C(F)(F)C(F)(F)F)C(C)(C)C1=CC=C(C=C1)C(F)(F)F
C19H21F10NOS
CNC(=O)C(C)(SCCC(F)(F)C(F)(F)C(F)(F)F)C(C)(C)C1=CC=C(C=C1)C(F)(F)F
null
2-[(3,3,4,4,5,5,5-heptafluoropentyl)sulfanyl]-N,2,3-trimethyl-3-[4-(trifluoromethyl)phenyl]butanamide
null
null
null
InChI=1S/C17H8Br2ClNO4S/c18-9-5-12(19)10-7-11(17(23)26-16(10)6-9)15(22)4-8-1-2-13(20)14(3-8)21(24)25/h1-3,5-7H,4H2
AOBGLEZQIQLXRI-UHFFFAOYSA-N
C1=CC(=C(C=C1CC(=O)C2=CC3=C(C=C(C=C3Br)Br)SC2=O)[N+](=O)[O-])Cl
C17H8Br2ClNO4S
C1=CC(=C(C=C1CC(=O)C2=CC3=C(C=C(C=C3Br)Br)SC2=O)[N+](=O)[O-])Cl
5,7-dibromo-3-[2-(4-chloro-3-nitrophenyl)acetyl]thiochromen-2-one
5,7-dibromo-3-[2-(4-chloro-3-nitrophenyl)acetyl]-2H-thiochromen-2-one
{"alternativeParents":["CHEMONTID:0003413","CHEMONTID:0000036","CHEMONTID:0003671","CHEMONTID:0004612","CHEMONTID:0001099","CHEMONTID:0001029","CHEMONTID:0001030","CHEMONTID:0003873","CHEMONTID:0004144","CHEMONTID:0001508","CHEMONTID:0003633","CHEMONTID:0004150","CHEMONTID:0000278","CHEMONTID:0003865","CHEMONTID:000151...
{"ca":1,"us":2,"wo":2}
null
InChI=1S/C23H33BO6/c1-21(2)22(3,4)30-24(29-21)15-18-14-23(19(25)27-5,20(26)28-6)13-17(18)12-16-10-8-7-9-11-16/h7-11,17-18H,12-15H2,1-6H3/t17-,18+/m0/s1
AOBHVWFFTPQTMS-ZVOYONDMSA-N
COC(=O)C1(C[C@H](CB2OC(C)(C)C(C)(C)O2)[C@@H](CC2=CC=CC=C2)C1)C(=O)OC
C23H33BO6
COC(=O)C1(CC(CB2OC(C)(C)C(C)(C)O2)C(CC2=CC=CC=C2)C1)C(=O)OC
null
1,1-dimethyl (3S,4S)-3-benzyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]cyclopentane-1,1-dicarboxylate
null
null
null
InChI=1S/C50H81N13O11S/c1-8-30(6)42(49(72)58-35(17-18-39(53)64)46(69)63-41(29(4)5)50(73)74)62-40(65)26-55-44(67)37(23-31-14-10-9-11-15-31)60-47(70)36(22-28(2)3)59-48(71)38(24-32-25-54-27-56-32)61-45(68)34(16-12-13-20-51)57-43(66)33(52)19-21-75-7/h9-11,14-15,25,27-30,33-38,41-42H,8,12-13,16-24,26,51-52H2,1-7H3,(H2,53,64...
AOBIIOPDHZLZNK-SWUNQWPDSA-N
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(O)=O
C50H81N13O11S
null
null
(2S)-2-[(2S)-2-[(2S,3S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]hexanamido]-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanamido]-3-phenylpropanamido]acetamido}-3-methylpentanamido]-4-carbamoylbutanamido]-3-methylbutanoic acid
null
null
null
InChI=1S/C16H21N3O4/c1-16(2)22-14-8-13(21-15(14)23-16)12(18-19-17)10-20-9-11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13-,14+,15+/m0/s1
AOBILTGEJWTMOY-BYNSBNAKSA-N
[H][C@]1(C[C@@]2([H])OC(C)(C)O[C@@]2([H])O1)[C@H](COCC1=CC=CC=C1)N=[N+]=[N-]
C16H21N3O4
null
null
(3aR,5S,6aR)-5-[(1S)-1-azido-2-(benzyloxy)ethyl]-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxole
null
null
null
InChI=1S/C14H18O2/c1-3-4-5-6-7-14(15)12-8-10-13(16-2)11-9-12/h5,7-11,14-15H,3-4H2,1-2H3
AOBJGTMUFPWBMZ-UHFFFAOYSA-N
CCCC=C=CC(O)C1=CC=C(OC)C=C1
C14H18O2
null
null
1-(4-methoxyphenyl)hepta-2,3-dien-1-ol
null
null
null
InChI=1S/C26H21Cl2N11O/c27-18-11-16(37-9-8-30-20(37)12-31-15-4-5-15)6-7-19(18)38-13-32-21-22(25(38)40)39(36-23(21)28)17-3-1-2-14(10-17)24-33-26(29)35-34-24/h1-3,6-11,13,15,31H,4-5,12H2,(H3,29,33,34,35)
AOBKFNFECXKILZ-UHFFFAOYSA-N
NC1=NN=C(N1)C1=CC=CC(=C1)N1N=C(Cl)C2=C1C(=O)N(C=N2)C1=C(Cl)C=C(C=C1)N1C=CN=C1CNC1CC1
C26H21Cl2N11O
null
null
1-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-3-chloro-6-(2-chloro-4-{2-[(cyclopropylamino)methyl]-1H-imidazol-1-yl}phenyl)-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
null
null
null
InChI=1S/C22H16BrCl2F3N6O2S/c1-11(35)34(33(2)20(36)19-29-10-30-37-19)18-5-12(3-4-16(18)23)17-9-21(32-31-17,22(26,27)28)13-6-14(24)8-15(25)7-13/h3-8,10,32H,9H2,1-2H3
AOBKMYLFPXMTCL-UHFFFAOYSA-N
CN(N(C(C)=O)C1=C(Br)C=CC(=C1)C1=NNC(C1)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F)C(=O)C1=NC=NS1
C22H16BrCl2F3N6O2S
null
null
N-{2-bromo-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl]phenyl}-N'-methyl-N'-(1,2,4-thiadiazole-5-carbonyl)acetohydrazide
null
null
null
InChI=1S/C18H17N5OS/c1-11(13-9-5-7-12-6-3-4-8-14(12)13)21-18-22-15(10-19)16(25(2)24)17(20)23-18/h3-9,11H,1-2H3,(H3,20,21,22,23)
AOBMUJNYRAJQMA-UHFFFAOYSA-N
CC(NC1=NC(N)=C(C(=N1)C#N)[S](C)=O)C1=CC=CC2=C1C=CC=C2
C18H17N5OS
null
null
6-amino-5-methanesulfinyl-2-{[1-(naphthalen-1-yl)ethyl]amino}pyrimidine-4-carbonitrile
null
null
null
InChI=1S/C26H38N4O3/c1-16-11-12-19-13-14-23(30(19)26(33)22(15-16)29-24(31)17(2)27-3)25(32)28-21-10-6-8-18-7-4-5-9-20(18)21/h4-5,7,9,16-17,19,21-23,27H,6,8,10-15H2,1-3H3,(H,28,32)(H,29,31)/t16-,17+,19+,21-,22+,23+/m1/s1
AOBNIZZDMSXITA-WXFKJYFLSA-N
[H][C@]12CC[C@H](N1C(=O)[C@H](C[C@H](C)CC2)NC(=O)[C@H](C)NC)C(=O)N[C@@H]1CCCC2=CC=CC=C12
C26H38N4O3
[H]C12CCC(N1C(=O)C(CC(C)CC2)NC(=O)C(C)NC)C(=O)NC1CCCC2=CC=CC=C12
null
(3S,6S,8R,10aS)-8-methyl-6-[(2S)-2-(methylamino)propanamido]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-decahydropyrrolo[1,2-a]azocine-3-carboxamide
null
null
null
InChI=1S/C15H22NO7P/c1-10(17)16-13(14(18)19)9-11-5-7-12(8-6-11)22-24(20,21)23-15(2,3)4/h5-8,13H,9H2,1-4H3,(H,16,17)(H,18,19)(H,20,21)/t13-/m1/s1
AOBNVBFOKGALDK-CYBMUJFWSA-N
CC(=O)N[C@H](CC1=CC=C(O[P](O)(=O)OC(C)(C)C)C=C1)C(O)=O
C15H22NO7P
CC(=O)NC(CC1=CC=C(OP(O)(=O)OC(C)(C)C)C=C1)C(O)=O
null
(2R)-3-(4-{[(tert-butoxy)(hydroxy)phosphoryl]oxy}phenyl)-2-acetamidopropanoic acid
null
null
null
InChI=1S/C13H9BrF7NS/c14-12-8-22-5-4-11(12)13(15,16)7-9-2-1-3-10(6-9)23(17,18,19,20)21/h1-6,8H,7H2
AOBNXPUYMBJCPO-UHFFFAOYSA-N
FC(F)(CC1=CC(=CC=C1)[S](F)(F)(F)(F)F)C1=CC=NC=C1Br
C13H9BrF7NS
null
null
3-bromo-4-{1,1-difluoro-2-[3-(pentafluoro-λ⁶-sulfanyl)phenyl]ethyl}pyridine
null
null
null
InChI=1S/C12H18N2O2.2C7H9N.BrH.Co/c1-9(7-11(3)15)13-5-6-14-10(2)8-12(4)16;2*8-6-7-4-2-1-3-5-7;;/h7-8H,5-6H2,1-4H3;2*1-5H,6,8H2;1H;/q-2;;;;+3/p-1
AOBOAZXUYWOHBH-UHFFFAOYSA-M
[Br-].CC1=[O][Co+3]23([NH2]CC4=CC=CC=C4)([NH2]CC4=CC=CC=C4)[O]=C(C)[CH-]C(C)=[N]2CC[N]3=C(C)[CH-]1 |c:8,10,17,19,27,t:1,6,15,22,33,(7.61,,;,9.69,;1.19,8.92,;3.06,9.81,;5.09,8.92,;10.09,6.58,;11.32,7.3,;12.55,6.58,;12.55,5.05,;13.88,4.28,;15.21,5.05,;15.21,6.58,;13.88,7.36,;8.64,3.85,;9.87,4.56,;11.09,3.85,;11.09,2.31,;...
C26H36BrCoN4O2
null
null
null
null
null
null
InChI=1S/C24H19F3N8O3S/c1-2-39(37,38)22-20(31-19-11-14(5-9-33(19)22)17-13-28-7-8-29-17)16-12-30-23(35(21(16)36)15-3-4-15)34-10-6-18(32-34)24(25,26)27/h5-13,15H,2-4H2,1H3
AOBQGFJRIZUXOG-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(C=CN12)C1=NC=CN=C1)C1=CN=C(N2C=CC(=N2)C(F)(F)F)N(C2CC2)C1=O
C24H19F3N8O3S
null
null
3-cyclopropyl-5-[3-(ethanesulfonyl)-7-(pyrazin-2-yl)imidazo[1,2-a]pyridin-2-yl]-2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C28H30N3.2C13H10N3.Ir/c1-27(2,3)16-18-11-14-22-24(15-18)31-23-10-8-7-9-20(23)25-21(26(31)30-22)13-12-19(29-25)17-28(4,5)6;2*1-15-10-16(11-5-4-8-14-9-11)13-7-3-2-6-12(13)15;/h7-12,14-15H,16-17H2,1-6H3;2*2-4,6-9H,1H3;/q-1;2*-3;+7
AOBVEGDTCNLZHM-UHFFFAOYSA-N
C12=CC=CC=C1C1=C3[C-]([Ir+7]45(=[C--]6N(C)C7=CC=CC=C7N6C6=CN=CC=[C-]46)(=[C--]4N(C)C6=CC=CC=C6N4C4=CN=CC=[C-]54)[N]4=C3N2C2=CC(CC(C)(C)C)=CC=C42)=CC(CC(C)(C)C)=N1
C54H50IrN9
null
null
5,17-bis(2,2-dimethylpropyl)-10',10''-dimethyl-1λ⁵-spiro[1λ⁵,8,16-triaza-22-iridahexacyclo[17.2.1.0²,⁷.0⁸,²¹.0⁹,¹⁴.0¹⁵,²⁰]docosane-22,8':1,8''-bis([1,4,10]triaza-[8]iridatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁶]hexadecane)]-1(21),2,2',2'',4,4',4'',6,6',6'',9,9'(22),9''(22),11,11',11'',13,13',13'',15(20),15',15'',16,18-tetracosaene...
null
null
null
InChI=1S/C19H23N7O3/c1-10-13-5-14(11-6-21-22-7-11)16(27)26(15(13)24-17(20)23-10)12-8-25(9-12)18(28)29-19(2,3)4/h5-7,12H,8-9H2,1-4H3,(H,21,22)(H2,20,23,24)
AOBVUGNSBXNKIU-UHFFFAOYSA-N
CC1=C2C=C(C3=CNN=C3)C(=O)N(C3CN(C3)C(=O)OC(C)(C)C)C2=NC(N)=N1
C19H23N7O3
Cc1nc(N)nc2c1cc(-c1cn[nH]c1)c(=O)n2C1CN(C(=O)OC(C)(C)C)C1
tert-butyl 3-[2-amino-4-methyl-7-oxo-6-(1H-pyrazol-4-yl)pyrido[2,3-d]pyrimidin-8-yl]azetidine-1-carboxylate
tert-butyl 3-[2-amino-4-methyl-7-oxo-6-(1H-pyrazol-4-yl)-7H,8H-pyrido[2,3-d]pyrimidin-8-yl]azetidine-1-carboxylate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004417","CHEMONTID:0001160","CHEMONTID:0002422","CHEMONTID:0001262","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0002452","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000...
{"us":6}
null
InChI=1S/C17H13Br2F3N6O/c1-9(26-16(29)14-15(17(20,21)22)24-5-4-23-14)6-10-2-3-11(8-25-10)28-13(19)7-12(18)27-28/h2-5,7-9H,6H2,1H3,(H,26,29)
AOBYWGWBUUMANQ-UHFFFAOYSA-N
CC(CC1=NC=C(C=C1)N1N=C(Br)C=C1Br)NC(=O)C1=NC=CN=C1C(F)(F)F
C17H13Br2F3N6O
null
null
N-{1-[5-(3,5-dibromo-1H-pyrazol-1-yl)pyridin-2-yl]propan-2-yl}-3-(trifluoromethyl)pyrazine-2-carboxamide
null
null
null
InChI=1S/C22H17BrClF3N4O3S/c1-3-35-18-6-4-5-16(31-21(32)30(2)28-29-31)14(18)11-33-17-8-7-12(9-15(17)24)13-10-34-20(23)19(13)22(25,26)27/h4-10H,3,11H2,1-2H3
AOBYZDUVTVQEFS-UHFFFAOYSA-N
CCSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Cl)C=C(C=C1)C1=COC(Br)=C1C(F)(F)F
C22H17BrClF3N4O3S
null
null
1-[2-({4-[5-bromo-4-(trifluoromethyl)furan-3-yl]-2-chlorophenoxy}methyl)-3-(ethylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H19F4N5O3S/c1-4-32(29,30)17-15(27-16(28(17)3)12-7-11(2)5-6-24-12)13-8-26-14(9-25-13)31-10-19(22,23)18(20)21/h5-9,18H,4,10H2,1-3H3
AOCCLTLHEKIPGE-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C(N1C)C1=CC(C)=CC=N1)C1=NC=C(OCC(F)(F)C(F)F)N=C1
C19H19F4N5O3S
null
null
2-[5-(ethanesulfonyl)-1-methyl-2-(4-methylpyridin-2-yl)-1H-imidazol-4-yl]-5-(2,2,3,3-tetrafluoropropoxy)pyrazine
null
null
null
InChI=1S/C17H20FN9OS3/c1-5-30-16(22-21-15(29-4)27-14(18)19-10-20-27)31-9-12-11(2)7-6-8-13(12)26-17(28)25(3)23-24-26/h6-8,10H,5,9H2,1-4H3
AOCHNYBLDKUGOL-UHFFFAOYSA-N
CCSC(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(SC)N1N=CN=C1F
C17H20FN9OS3
null
null
1-[2-({[(ethylsulfanyl)({2-[(5-fluoro-1H-1,2,4-triazol-1-yl)(methylsulfanyl)methylidene]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/C36H48N4O5/c1-5-9-28(10-6-2)40(36-37-18-17-27(7-3)38-36)20-19-39-24-30(26-13-16-31-32(23-26)45-22-21-44-31)33(35(41)42)34(39)25-11-14-29(15-12-25)43-8-4/h11-18,23,28,30,33-34H,5-10,19-22,24H2,1-4H3,(H,41,42)/t30-,33-,34+/m1/s1
AOCKAXQAFPTHMT-BMKBGPOTSA-N
CCCC(CCC)N(CCN1C[C@@H]([C@H]([C@@H]1C1=CC=C(OCC)C=C1)C(O)=O)C1=CC=C2OCCOC2=C1)C1=NC=CC(CC)=N1
C36H48N4O5
null
null
(2R,3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethoxyphenyl)-1-{2-[(4-ethylpyrimidin-2-yl)(heptan-4-yl)amino]ethyl}pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C29H28ClNO3/c1-18-6-9-20(10-7-18)25-17-24(23-15-8-19(2)16-26(23)31-25)27(21-11-13-22(30)14-12-21)33-28(32)34-29(3,4)5/h6-17,27H,1-5H3
AOCNCQUNWHHGBC-UHFFFAOYSA-N
CC1=CC=C(C=C1)C1=NC2=C(C=CC(C)=C2)C(=C1)C(OC(=O)OC(C)(C)C)C1=CC=C(Cl)C=C1
C29H28ClNO3
null
null
tert-butyl (4-chlorophenyl)[7-methyl-2-(4-methylphenyl)quinolin-4-yl]methyl carbonate
null
null
null
InChI=1S/2C6H2Cl4O2.2CH5N.K.Ti/c2*7-1-2(8)4(10)6(12)5(11)3(1)9;2*1-2;;/h2*11-12H;2*2H2,1H3;;/q;;;;+1;+3/p-4
AOCOFAKSPCVXGE-UHFFFAOYSA-J
[K+].C[NH2][Ti+3]123([NH2]C)[O-]C4=C(Cl)C(Cl)=C(Cl)C(Cl)=C4[O-]1.ClC1=C([O-]2)C([O-]3)=C(Cl)C(Cl)=C1Cl
C14H10Cl8KN2O4Ti
null
null
null
null
null
null
InChI=1S/C16H16O2/c1-11-7-12(2)9-13(8-11)16-10-17-14-5-3-4-6-15(14)18-16/h3-9,16H,10H2,1-2H3/t16-/m0/s1
AOCRAKPFVJKGGL-INIZCTEOSA-N
CC1=CC(=CC(C)=C1)[C@@H]1COC2=CC=CC=C2O1
C16H16O2
null
null
(2R)-2-(3,5-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine
null
null
null
InChI=1S/C28H26ClN3O4/c1-27(2)24(33)23(25(34)28(3,4)26(27)35)22(32-36)13-20(17-8-10-19(29)11-9-17)21(15-31)18-7-5-6-16(12-18)14-30/h5-12,20-21,33,36H,13H2,1-4H3
AOCXLIFWDVQBIS-UHFFFAOYSA-N
CC1(C)C(O)=C(C(CC(C(C#N)C2=CC(=CC=C2)C#N)C2=CC=C(Cl)C=C2)=NO)C(=O)C(C)(C)C1=O
C28H26ClN3O4
null
null
3-[2-(4-chlorophenyl)-1-cyano-4-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohex-1-en-1-yl)-4-(hydroxyimino)butyl]benzonitrile
null
null
null
InChI=1S/C25H25NO/c1-3-24(20(2)27)25(22-15-9-5-10-16-22)26(23-17-11-6-12-18-23)19-21-13-7-4-8-14-21/h3-18,25H,19H2,1-2H3/b24-3-
AOCXYFWACZDPLG-VJVWGREKSA-N
C\C=C(/C(N(CC1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C(C)=O
C25H25NO
CC=C(C(N(CC1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C(C)=O
(E)-3-[(N-benzylanilino)-phenylmethyl]pent-3-en-2-one
(3E)-3-{[benzyl(phenyl)amino](phenyl)methyl}pent-3-en-2-one
{"alternativeParents":["CHEMONTID:0003901","CHEMONTID:0002673","CHEMONTID:0000284","CHEMONTID:0003899","CHEMONTID:0000280","CHEMONTID:0003674","CHEMONTID:0001363","CHEMONTID:0000275","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004204","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C16H19NO.ClH/c17-16(13-18,11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15;/h1-10,18H,11-13,17H2;1H
AODBVGUARWOHDV-UHFFFAOYSA-N
Cl.NC(CO)(CC1=CC=CC=C1)CC1=CC=CC=C1
C16H20ClNO
null
null
2-amino-2-benzyl-3-phenylpropan-1-ol hydrochloride
null
null
null
InChI=1S/C23H21FN6O4/c1-5-7-15-8-6-9-18(30-23(31)28(2)26-27-30)17(15)14-34-19-11-10-16(12-20(19)32-3)29-21(33-4)13-25-22(29)24/h6,8-13H,14H2,1-4H3
AODDWLAXRUGTAY-UHFFFAOYSA-N
COC1=CN=C(F)N1C1=CC(OC)=C(OCC2=C(C=CC=C2C#CC)N2N=NN(C)C2=O)C=C1
C23H21FN6O4
null
null
1-(2-{[4-(2-fluoro-5-methoxy-1H-imidazol-1-yl)-2-methoxyphenoxy]methyl}-3-(prop-1-yn-1-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C34H32N6O2/c1-3-4-12-32-35-31-18-15-25(22-42-27-9-7-8-23(2)19-27)20-30(31)34(41)40(32)21-24-13-16-26(17-14-24)28-10-5-6-11-29(28)33-36-38-39-37-33/h5-11,13-20H,3-4,12,21-22H2,1-2H3,(H,36,37,38,39)
AODFMIUHGGOAJW-UHFFFAOYSA-N
CCCCC1=NC2=CC=C(COC3=CC(C)=CC=C3)C=C2C(=O)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1
C34H32N6O2
CCCCC1=NC2=C(C=C(C=C2)COC3=CC=CC(=C3)C)C(=O)N1CC4=CC=C(C=C4)C5=CC=CC=C5C6=NNN=N6
2-butyl-6-[(3-methylphenoxy)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
2-butyl-6-[(3-methylphenoxy)methyl]-3-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-4-one
{"alternativeParents":["CHEMONTID:0000306","CHEMONTID:0000485","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0001091","CHEMONTID:0000291","CHEMONTID:0000128","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000041","...
{"us":1}
null
InChI=1S/C16H15BrF3N5O3S2/c1-3-9(6-16(18,19)20)22-10-5-12(26)25(21-7-10)13-14(30(27,28)4-2)24-8-11(17)29-15(24)23-13/h5,7-8H,3-4,6H2,1-2H3
AODHMTFVFJHURX-UHFFFAOYSA-N
CCC(CC(F)(F)F)=NC1=CC(=O)N(N=C1)C1=C(N2C=C(Br)SC2=N1)[S](=O)(=O)CC
C16H15BrF3N5O3S2
null
null
2-[2-bromo-5-(ethanesulfonyl)imidazo[2,1-b][1,3]thiazol-6-yl]-5-[(1,1,1-trifluoropentan-3-ylidene)amino]-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C46H29NS/c1-2-13-36(14-3-1)47(38-25-26-41-42-27-34-10-4-5-11-35(34)28-43(42)48-44(41)29-38)37-23-21-31(22-24-37)40-16-8-12-32-19-20-33-18-17-30-9-6-7-15-39(30)46(33)45(32)40/h1-29H
AODIEGVLTPOGEB-UHFFFAOYSA-N
C1=CC=C(C=C1)N(C2=CC=C(C=C2)C3=CC=CC4=C3C5=C(C=C4)C=CC6=CC=CC=C65)C7=CC8=C(C=C7)C9=CC1=CC=CC=C1C=C9S8
C46H29NS
C1=CC=C(C=C1)N(C2=CC=C(C=C2)C3=CC=CC4=C3C5=C(C=C4)C=CC6=CC=CC=C65)C7=CC8=C(C=C7)C9=CC1=CC=CC=C1C=C9S8
N-(4-benzo[c]phenanthren-1-ylphenyl)-N-phenylnaphtho[2,3-b][1]benzothiol-3-amine
N-(4-{benzo[c]phenanthren-1-yl}phenyl)-N-phenyl-17-thiatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaen-14-amine
null
null
null
InChI=1S/C57H35N5O/c1-3-15-36(16-4-1)55-58-56(37-17-5-2-6-18-37)60-57(59-55)41-21-12-22-42(34-41)61-48-27-9-7-23-44(48)46-32-31-39(35-51(46)61)38-19-11-20-40(33-38)43-25-13-29-50-54(43)63-52-30-14-26-47-45-24-8-10-28-49(45)62(50)53(47)52/h1-35H
AODKEDMCHKTCSV-UHFFFAOYSA-N
O1C2=C3N(C4=CC=CC=C4C3=CC=C2)C2=CC=CC(C3=CC(=CC=C3)C3=CC=C4C(=C3)N(C3=CC=CC=C43)C3=CC(=CC=C3)C3=NC(=NC(=N3)C3=CC=CC=C3)C3=CC=CC=C3)=C12
C57H35N5O
null
null
15-(3-{9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9H-carbazol-2-yl}phenyl)-13-oxa-1-azapentacyclo[10.7.1.0²,⁷.0⁸,²⁰.0¹⁴,¹⁹]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
null
null
null
InChI=1S/C20H19Cl2N7O2/c1-11-6-5-7-15(29-20(30)28(4)25-26-29)14(11)10-31-16-8-12(2)13(9-23-16)19-24-17(21)18(22)27(19)3/h5-9H,10H2,1-4H3
AODKPEGJVOJJJB-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC(C)=C(C=N2)C2=NC(Cl)=C(Cl)N2C)C(C)=CC=C1
C20H19Cl2N7O2
null
null
1-[2-({[5-(4,5-dichloro-1-methyl-1H-imidazol-2-yl)-4-methylpyridin-2-yl]oxy}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H19ClN4O2/c1-13-6-7-27-20-5-3-16(9-17(13)20)25-23-11-19(24-25)14-2-4-18(21)15(8-14)10-22-12-26/h2-5,8-9,11-13H,6-7,10H2,1H3,(H,22,26)
AODNHUYQXGSXQH-UHFFFAOYSA-N
CC1CCOC2=CC=C(C=C12)N1N=CC(=N1)C1=CC(CNC=O)=C(Cl)C=C1
C20H19ClN4O2
null
null
N-({2-chloro-5-[2-(4-methyl-3,4-dihydro-2H-1-benzopyran-6-yl)-2H-1,2,3-triazol-4-yl]phenyl}methyl)formamide
null
null
null
InChI=1S/C6H14N4O2.C5H9NO4S.5H2O/c7-4(5(11)12)2-1-3-10-6(8)9;6-3(5(9)10)1-11-2-4(7)8;;;;;/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);3H,1-2,6H2,(H,7,8)(H,9,10);5*1H2/t4-;3-;;;;;/m00...../s1
AODVTBPLABHTIQ-OQJNABMSSA-N
C(C[C@@H](C(=O)O)N)CN=C(N)N.C([C@@H](C(=O)O)N)SCC(=O)O.O.O.O.O.O
C11H33N5O11S
C(CC(C(=O)O)N)CN=C(N)N.C(C(C(=O)O)N)SCC(=O)O.O.O.O.O.O
(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;pentahydrate
(2R)-2-amino-3-[(carboxymethyl)sulfanyl]propanoic acid (2S)-2-amino-5-carbamimidamidopentanoic acid pentahydrate
null
null
null
InChI=1S/C61H40N2S/c1-4-16-41(17-5-1)42-28-30-45(31-29-42)62(48-36-37-52-51-24-14-15-27-55(51)61(56(52)40-48,43-18-6-2-7-19-43)44-20-8-3-9-21-44)46-32-34-47(35-33-46)63-57-38-39-64-60(57)58-53-25-12-10-22-49(53)50-23-11-13-26-54(50)59(58)63/h1-40H
AODWUQMYAPESPF-UHFFFAOYSA-N
S1C=CC2=C1C1=C3C=CC=CC3=C3C=CC=CC3=C1N2C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C2C3=CC=CC=C3C(C2=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C61H40N2S
null
null
N-{[1,1'-biphenyl]-4-yl}-9,9-diphenyl-N-(4-{16-thia-20-azapentacyclo[12.6.0.0²,⁷.0⁸,¹³.0¹⁵,¹⁹]icosa-1,3,5,7,9,11,13,15(19),17-nonaen-20-yl}phenyl)-9H-fluoren-2-amine
null
null
null
InChI=1S/C17H22BrFN2O/c1-17(2,19)12-21-7-5-13(6-8-21)11-22-15-3-4-16(18)14(9-15)10-20/h3-4,9,13H,5-8,11-12H2,1-2H3
AODZBCVWIRJALX-UHFFFAOYSA-N
CC(C)(CN1CCC(CC1)COC2=CC(=C(C=C2)Br)C#N)F
C17H22BrFN2O
CC(C)(CN1CCC(CC1)COC2=CC(=C(C=C2)Br)C#N)F
2-bromo-5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile
2-bromo-5-{[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy}benzonitrile
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0001530","CHEMONTID:0001098","CHEMONTID:0000128","CHEMONTID:0000195","CHEMONTID:0001029","CHEMONTID:0002239","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0001515","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0002341","...
{"ca":1,"cn":2,"ep":1,"jp":2,"us":1,"wo":2}
null
InChI=1S/C21H20ClF3N2O4S2/c1-5-7-27-19(29)16(17(31-10(3)28)13(6-2)26-27)15-12-8-11(22)9-14(30-4)18(12)32-20(15)33-21(23,24)25/h8-9H,5-7H2,1-4H3
AOECPZDXNUHLRH-UHFFFAOYSA-N
CCCN1N=C(CC)C(OC(C)=O)=C(C2=C(SC(F)(F)F)SC3=C(OC)C=C(Cl)C=C23)C1=O
C21H20ClF3N2O4S2
null
null
5-{5-chloro-7-methoxy-2-[(trifluoromethyl)sulfanyl]-1-benzothiophen-3-yl}-3-ethyl-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C20H19Cl2F3N2O2S/c1-30-6-5-14(21)15(22)7-11-8-16(28)13-3-2-4-17(18(11)13)29-19-26-9-12(10-27-19)20(23,24)25/h2-4,9-11,14-15H,5-8H2,1H3
AOELGMWPIYEDKR-UHFFFAOYSA-N
CSCCC(Cl)C(Cl)CC1CC(=O)C2=CC=CC(OC3=NC=C(C=N3)C(F)(F)F)=C12
C20H19Cl2F3N2O2S
null
null
3-[2,3-dichloro-5-(methylsulfanyl)pentyl]-4-{[5-(trifluoromethyl)pyrimidin-2-yl]oxy}-2,3-dihydro-1H-inden-1-one
null
null
null
InChI=1S/C19H23F3N2O4S2/c1-13-17(11-10-14-6-3-2-4-7-14)29-18(25)24(13)30(26,27)23-15-8-5-9-16(12-15)28-19(20,21)22/h2-4,6-7,10-11,13,15-17,23H,5,8-9,12H2,1H3
AOEMPPCQUBYBNZ-UHFFFAOYSA-N
CC1C(SC(=O)N1[S](=O)(=O)NC1CCCC(C1)OC(F)(F)F)C=CC1=CC=CC=C1
C19H23F3N2O4S2
null
null
4-methyl-2-oxo-5-(2-phenylethenyl)-N-[3-(trifluoromethoxy)cyclohexyl]-1,3-thiazolidine-3-sulfonamide
null
null
null
InChI=1S/C9H8N3S.CHF3O3S/c1-11-9-12(6-10-11)7-4-2-3-5-8(7)13-9;2-1(3,4)8(5,6)7/h2-6H,1H3;(H,5,6,7)/q+1;/p-1
AOEOCYQOHLEWHD-UHFFFAOYSA-M
[O-][S](=O)(=O)C(F)(F)F.C[N+]1=C2SC3=CC=CC=C3N2C=N1
C10H8F3N3O3S2
null
null
5-methyl-7-thia-2,4,5-triazatricyclo[6.4.0.0²,⁶]dodeca-1(12),3,5,8,10-pentaen-5-ium trifluoromethanesulfonate
null
null
null
InChI=1S/C32H41ClF2N8O4S/c1-43(2,3)20-22(44)19-28(45)37-30(36)38-31(40-48(46,47)41-17-14-32(34,35)15-18-41)42-16-13-23(21-7-5-4-6-8-21)29(39-42)26-11-12-27(33)25-10-9-24(25)26/h4-8,11-12,22-23,44H,9-10,13-20H2,1-3H3,(H2-,36,37,38,40,45)/p+1/t22-,23+/m1/s1
AOESCANAQITSDX-PKTZIBPZSA-O
C[N+](C)(C)C[C@H](O)CC(=O)N\C(N)=N\C(=N\[S](=O)(=O)N1CCC(F)(F)CC1)\N1CC[C@@H](C2=CC=CC=C2)C(=N1)C1=C2CCC2=C(Cl)C=C1
C32H42ClF2N8O4S
C[N+](C)(C)CC(O)CC(=O)NC(N)=NC(=NS(=O)(=O)N1CCC(F)(F)CC1)N1CCC(C2=CC=CC=C2)C(=N1)C1=C2CCC2=C(Cl)C=C1
null
[(2R)-3-{[(1E)-amino({[(1Z)-[(4S)-3-{5-chlorobicyclo[4.2.0]octa-1,3,5-trien-2-yl}-4-phenyl-1,4,5,6-tetrahydropyridazin-1-yl]({[(4,4-difluoropiperidin-1-yl)sulfonyl]imino})methyl]imino})methyl]carbamoyl}-2-hydroxypropyl]trimethylazanium
null
null
null
InChI=1S/C14H17ClO3.C4H11N/c1-14(2,13(17)18)11-6-3-5-10(9-11)12(16)7-4-8-15;1-2-3-4-5/h3,5-6,9H,4,7-8H2,1-2H3,(H,17,18);2-5H2,1H3
AOESNEHWYBIPOB-UHFFFAOYSA-N
CCCCN.CC(C)(C(O)=O)C1=CC(=CC=C1)C(=O)CCCCl
C18H28ClNO3
null
null
2-[3-(4-chlorobutanoyl)phenyl]-2-methylpropanoic acid; butan-1-amine
null
null
null
InChI=1S/C32H32F3N3O2/c1-3-25-26(15-17-38-20-18-37(2)19-21-38)30(39)29-27(10-7-16-36-29)40-31(30,28(25)22-8-5-4-6-9-22)23-11-13-24(14-12-23)32(33,34)35/h1,4-14,16,25-26,28,39H,15,17-21H2,2H3/t25-,26-,28+,30+,31-/m0/s1
AOEUYZKSAAEGMQ-ZXIOQAGDSA-N
CN1CCN(CC[C@H]2[C@H](C#C)[C@@H](C3=CC=CC=C3)[C@@]3(OC4=CC=CN=C4[C@]23O)C2=CC=C(C=C2)C(F)(F)F)CC1
C32H32F3N3O2
null
null
(2R,3S,4S,5S,6R)-4-ethynyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-12-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-2-ol
null
null
null
InChI=1S/C11H12O4/c1-14-11(13)7-3-2-5-9(12)10-6-4-8-15-10/h4,6,8-9,12H,2,5H2,1H3
AOEVJGOFPMADKU-UHFFFAOYSA-N
COC(=O)C#CCCC(O)C1=CC=CO1
C11H12O4
COC(=O)C#CCCC(C1=CC=CO1)O
methyl 6-(furan-2-yl)-6-hydroxyhex-2-ynoate
methyl 6-(furan-2-yl)-6-hydroxyhex-2-ynoate
null
null
null
InChI=1S/C6H5N3O4/c1-13-6(10)5-7-3-2-4(8-5)9(11)12/h2-3H,1H3
AOEVXQPIZDBBHV-UHFFFAOYSA-N
COC(=O)C1=NC=CC(=N1)[N](=O)=O
C6H5N3O4
null
null
methyl 4-nitropyrimidine-2-carboxylate
null
null
null
InChI=1S/C81H140N24O22S/c1-7-46(4)65(78(124)91-42-62(109)93-53(30-32-63(110)111)71(117)100-56(80(126)127)26-14-18-37-85)104-73(119)57(41-48-21-9-8-10-22-48)101-69(115)50(24-12-16-35-83)96-72(118)54(29-31-61(86)108)98-76(122)60-28-20-39-105(60)79(125)55(33-40-128-6)99-74(120)58(43-106)103-75(121)59(44-107)102-70(116)51(...
AOEWPUCKSICAON-IEVZRSEHSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(O)=O
C81H140N24O22S
null
null
(2S)-6-amino-2-[(2S)-2-{2-[(2S,3S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]propanamido]hexanamido]-5-carbamimidamidopentanamido]hexanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-4-(methylsulfanyl)butanoyl]p...
null
null
null
InChI=1S/C18H14ClN5/c19-14-8-4-5-9-15(14)24-18-13(11-21-16(10-20)22-18)17(23-24)12-6-2-1-3-7-12/h1-9,11H,10,20H2
AOEXYRRNIIXKHW-UHFFFAOYSA-N
NCC1=NC=C2C(=N1)N(N=C2C1=CC=CC=C1)C1=C(Cl)C=CC=C1
C18H14ClN5
NCC1=NC=C2C(=N1)N(N=C2C1=CC=CC=C1)C1=C(Cl)C=CC=C1
null
1-[1-(2-chlorophenyl)-3-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]methanamine
null
null
null
InChI=1S/C11H23N5O3/c1-11(2,3)19-10(18)16-7(8(12)17)5-4-6-15-9(13)14/h7H,4-6H2,1-3H3,(H2,12,17)(H,16,18)(H4,13,14,15)
AOEYDJZDRIUUSR-UHFFFAOYSA-N
CC(C)(C)OC(=O)NC(CCCNC(N)=N)C(N)=O
C11H23N5O3
null
null
tert-butyl N-(4-carbamimidamido-1-carbamoylbutyl)carbamate
null
null
null
InChI=1S/C18H17NO4/c1-12-8-14(18(20)21)4-7-17(12)19-9-13-2-5-15(6-3-13)22-10-16-11-23-16/h2-9,16H,10-11H2,1H3,(H,20,21)
AOEYNOBHPOXLJD-UHFFFAOYSA-N
CC1=C(C=CC(=C1)C(O)=O)N=CC1=CC=C(OCC2CO2)C=C1
C18H17NO4
null
null
3-methyl-4-[({4-[(oxiran-2-yl)methoxy]phenyl}methylidene)amino]benzoic acid
null
null
null
InChI=1S/C11H21NO4S/c1-4-5-6-7-8-10(13)12-11(2,3)9-17(14,15)16/h7-8H,4-6,9H2,1-3H3,(H,12,13)(H,14,15,16)
AOEYPVUVRDMSBS-UHFFFAOYSA-N
CCCCC=CC(=O)NC(C)(C)C[S](O)(=O)=O
C11H21NO4S
null
null
2-(hept-2-enamido)-2-methylpropane-1-sulfonic acid
null
null
null
InChI=1S/C68H99N21O23/c1-5-33(2)56(89-66(109)46(25-51(73)94)85-59(102)40(70)31-90)67(110)83-41(13-9-10-20-69)60(103)86-44(21-36-11-7-6-8-12-36)64(107)82-42(18-19-49(71)92)61(104)88-47(26-55(98)99)63(106)80-35(4)58(101)84-43(22-37-14-16-39(91)17-15-37)65(108)87-45(24-50(72)93)62(105)79-34(3)57(100)77-29-53(96)75-28-52(9...
AOFAZZMJDAYYGI-MXASSBOMSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(O)=O
C68H99N21O23
null
null
(3S)-3-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-carbamoylpropanamido]-3-methylpentanamido]hexanamido]-3-phenylpropanamido]-4-carbamoylbutanamido]-3-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[({[({[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl}methyl)carbamoyl]...
null
null
null
InChI=1S/C32H50/c1-29(31-25-19-15-20-26-31)23-17-13-11-9-7-5-3-4-6-8-10-12-14-18-24-30(2)32-27-21-16-22-28-32/h15-16,19-22,25-30H,3-14,17-18,23-24H2,1-2H3
AOFJRWKYOHAXLY-UHFFFAOYSA-N
CC(CCCCCCCCCCCCCCCCC(C)C1=CC=CC=C1)C1=CC=CC=C1
C32H50
null
null
(19-phenylicosan-2-yl)benzene
null
null
null
InChI=1S/C25H22ClF2N3O4S/c1-36(34,35)23-7-3-2-5-17(23)15-8-11-22(20(28)13-15)31-12-4-6-21(24(31)32)30-25(33)29-16-9-10-18(26)19(27)14-16/h2-3,5,7-11,13-14,21H,4,6,12H2,1H3,(H2,29,30,33)
AOFKRJFAPNLUPT-UHFFFAOYSA-N
CS(=O)(=O)C1=CC=CC=C1C2=CC(=C(C=C2)N3CCCC(C3=O)NC(=O)NC4=CC(=C(C=C4)Cl)F)F
C25H22ClF2N3O4S
CS(=O)(=O)C1=CC=CC=C1C2=CC(=C(C=C2)N3CCCC(C3=O)NC(=O)NC4=CC(=C(C=C4)Cl)F)F
1-(4-chloro-3-fluorophenyl)-3-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]urea
1-(4-chloro-3-fluorophenyl)-3-(1-{3-fluoro-2'-methanesulfonyl-[1,1'-biphenyl]-4-yl}-2-oxopiperidin-3-yl)urea
null
null
null
InChI=1S/C24H28O4/c1-4-21(27-23(25)17-16-19-12-8-6-9-13-19)18(3)22(5-2)28-24(26)20-14-10-7-11-15-20/h6-18,21-22H,4-5H2,1-3H3/t18?,21-,22+/m1/s1
AOFNKOCZDVMURF-YPFKAFGZSA-N
CC[C@@H](OC(=O)C=CC1=CC=CC=C1)C(C)[C@H](CC)OC(=O)C1=CC=CC=C1
C24H28O4
null
null
(3R,5S)-5-(benzoyloxy)-4-methylheptan-3-yl 3-phenylprop-2-enoate
null
null
null
InChI=1S/C21H18F2N2O4/c1-27-11-14-9-19(26)24-21-25(14)10-16(29-21)12-28-15-7-5-13(6-8-15)17-3-2-4-18(22)20(17)23/h2-9,16H,10-12H2,1H3/t16-/m0/s1
AOFQQPVGQKQYQL-INIZCTEOSA-N
COCC1=CC(=O)N=C2N1C[C@H](O2)COC3=CC=C(C=C3)C4=C(C(=CC=C4)F)F
C21H18F2N2O4
COCC1=CC(=O)N=C2N1CC(O2)COC3=CC=C(C=C3)C4=C(C(=CC=C4)F)F
(2S)-2-[[4-(2,3-difluorophenyl)phenoxy]methyl]-5-(methoxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
(2S)-2-[({2',3'-difluoro-[1,1'-biphenyl]-4-yl}oxy)methyl]-5-(methoxymethyl)-2H,3H,7H-[1,3]oxazolo[3,2-a]pyrimidin-7-one
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000291","CHEMONTID:0001100","CHEMONTID:0000128","CHEMONTID:0001031","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:000415...
{"wo":1}
null
InChI=1S/C24H35FN6O4S/c1-35-14-11-27-24(28-17-26)29-21-6-4-13-31(36(2,33)34)22(21)23(32)30-12-3-5-19(16-30)15-18-7-9-20(25)10-8-18/h7-10,19,21-22H,3-6,11-16H2,1-2H3,(H2,27,28,29)
AOFQUARIEWBZKF-UHFFFAOYSA-N
COCCNC(NC#N)=NC1CCCN(C1C(=O)N1CCCC(CC2=CC=C(F)C=C2)C1)[S](C)(=O)=O
C24H35FN6O4S
null
null
N'-cyano-N''-(2-{3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-1-methanesulfonylpiperidin-3-yl)-N-(2-methoxyethyl)guanidine
null
null
null
InChI=1S/C17H14O3/c1-10(2)20-14-9-5-8-13-15(14)17(19)12-7-4-3-6-11(12)16(13)18/h3-10H,1-2H3
AOFVLKNOUCOJGZ-UHFFFAOYSA-N
CC(C)OC1=CC=CC2=C1C(=O)C3=CC=CC=C3C2=O
C17H14O3
CC(C)OC1=CC=CC2=C1C(=O)C3=CC=CC=C3C2=O
1-propan-2-yloxyanthracene-9,10-dione
1-(propan-2-yloxy)-9,10-dihydroanthracene-9,10-dione
null
{"gb":1,"jp":1}
null
InChI=1S/C29H32N9O10P/c1-38(14-17-13-32-25-23(33-17)24(30)36-29(31)37-25)18-6-4-16(5-7-18)26(41)34-20(10-11-22(39)40)27(42)35-21(28(43)44)12-15-2-8-19(9-3-15)48-49(45,46)47/h2-9,13,20-21H,10-12,14H2,1H3,(H,34,41)(H,35,42)(H,39,40)(H,43,44)(H2,45,46,47)(H4,30,31,32,36,37)/t20-,21-/m0/s1
AOFVQDLACVLCRX-SFTDATJTSA-N
CN(CC1=NC2=C(N=C1)N=C(N)N=C2N)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O[P](O)(O)=O)C=C1)C(O)=O
C29H32N9O10P
CN(CC1=NC2=C(N=C1)N=C(N)N=C2N)C1=CC=C(C=C1)C(=O)NC(CCC(O)=O)C(=O)NC(CC1=CC=C(OP(O)(O)=O)C=C1)C(O)=O
null
(4S)-4-{[(1S)-1-carboxy-2-[4-(phosphonooxy)phenyl]ethyl]carbamoyl}-4-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)formamido]butanoic acid
null
null
null
InChI=1S/2C7H8NS2.2Ni/c2*9-4-6-2-1-3-7(5-10)8-6;;/h2*1-3,9H,4-5H2;;/q2*-1;2*+2/p-2
AOFYEJUSYLOWAZ-UHFFFAOYSA-L
C1[S-][Ni++]23[S-](CC4=CC=CC1=[N]24)[Ni++]12[S-]CC4=[N]1C(C[S-]32)=CC=C4
C14H14N2Ni2S4
null
null
null
null
null
null
InChI=1S/C13H22N2O2S/c1-5-8(6-2)11-10(12(16)17-4)9(7-3)14-13(18)15-11/h8,11H,5-7H2,1-4H3,(H2,14,15,18)
AOGBEJPFPQYWBB-UHFFFAOYSA-N
CCC1=C(C(NC(=S)N1)C(CC)CC)C(=O)OC
C13H22N2O2S
CCC1=C(C(NC(=S)N1)C(CC)CC)C(=O)OC
methyl 6-ethyl-4-pentan-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
methyl 6-ethyl-4-(pentan-3-yl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate
{"alternativeParents":["CHEMONTID:0001921","CHEMONTID:0004171","CHEMONTID:0003890","CHEMONTID:0003416","CHEMONTID:0003626","CHEMONTID:0001209","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002222","intermediateNodes":[...
{"wo":2}
null
InChI=1S/C20H19FN4O3S2/c1-11-19(30(22,27)28)29-20(24-11)25(2)18(26)15-8-12-5-6-13(9-14(12)10-15)17-16(21)4-3-7-23-17/h3-7,9,15H,8,10H2,1-2H3,(H2,22,27,28)/t15-/m1/s1
AOGFNDSSICEJBS-OAHLLOKOSA-N
CC1=C(SC(=N1)N(C)C(=O)[C@@H]2CC3=C(C2)C=C(C=C3)C4=C(C=CC=N4)F)S(=O)(=O)N
C20H19FN4O3S2
CC1=C(SC(=N1)N(C)C(=O)C2CC3=C(C2)C=C(C=C3)C4=C(C=CC=N4)F)S(=O)(=O)N
(2R)-5-(3-fluoropyridin-2-yl)-N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2,3-dihydro-1H-indene-2-carboxamide
(2R)-5-(3-fluoropyridin-2-yl)-N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2,3-dihydro-1H-indene-2-carboxamide
null
null
null
InChI=1S/C21H19FIN3O5S2/c1-4-32-21(28)19(13-8-6-5-7-9-13)31-20(27)18-15(23)11-14(22)17(24-18)16-10-12(2)26(25-16)33(3,29)30/h5-11,19H,4H2,1-3H3
AOGFYTXERYUHDZ-UHFFFAOYSA-N
CCSC(=O)C(OC(=O)C1=NC(C2=NN(C(C)=C2)[S](C)(=O)=O)=C(F)C=C1I)C1=CC=CC=C1
C21H19FIN3O5S2
null
null
2-(ethylsulfanyl)-2-oxo-1-phenylethyl 5-fluoro-3-iodo-6-(1-methanesulfonyl-5-methyl-1H-pyrazol-3-yl)pyridine-2-carboxylate
null
null
null
InChI=1S/C25H38N2O5/c1-5-7-9-13-17-30-24(31-18-14-10-8-6-2)20-15-11-12-16-21(20)32-25-26-22(28-3)19-23(27-25)29-4/h11-12,15-16,19,24H,5-10,13-14,17-18H2,1-4H3
AOGJFBPMABFKRA-UHFFFAOYSA-N
CCCCCCOC(OCCCCCC)C1=C(OC2=NC(OC)=CC(OC)=N2)C=CC=C1
C25H38N2O5
CCCCCCOC(OCCCCCC)C1=C(OC2=NC(OC)=CC(OC)=N2)C=CC=C1
2-[2-(dihexoxymethyl)phenoxy]-4,6-dimethoxypyrimidine
2-{2-[bis(hexyloxy)methyl]phenoxy}-4,6-dimethoxypyrimidine
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InChI=1S/C25H19F9N4O5/c1-3-22-11-13-10-16(43-25(32,33)34)8-9-17(13)18(22)35-37(12-36(22)19(39)24(29,30)31)20(40)38(21(41)42-2)15-6-4-14(5-7-15)23(26,27)28/h4-10H,3,11-12H2,1-2H3
AOGJXINSAVXOFS-UHFFFAOYSA-N
CCC12CC3=CC(OC(F)(F)F)=CC=C3C1=NN(CN2C(=O)C(F)(F)F)C(=O)N(C(=O)OC)C1=CC=C(C=C1)C(F)(F)F
C25H19F9N4O5
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methyl N-[4a-ethyl-4-(2,2,2-trifluoroacetyl)-7-(trifluoromethoxy)-2H,3H,4H,4aH,5H-indeno[2,1-e][1,2,4]triazine-2-carbonyl]-N-[4-(trifluoromethyl)phenyl]carbamate
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null
null
InChI=1S/C24H11Cl3F3N3O2S/c25-15-4-3-11(7-17(15)28)12-6-14(20(30)18(29)8-12)19-22(34)32-5-1-2-16(26)21(32)33(23(19)35)10-13-9-31-24(27)36-13/h1-9H,10H2
AOGPSPQIQVVMGZ-UHFFFAOYSA-N
FC1=C(Cl)C=CC(=C1)C1=CC(F)=C(F)C(=C1)[C-]1C(=O)N2C=CC=C(Cl)C2=[N+](CC2=CN=C(Cl)S2)C1=O
C24H11Cl3F3N3O2S
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null
9-chloro-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-{4'-chloro-3',4,5-trifluoro-[1,1'-biphenyl]-3-yl}-2,4-dioxo-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide
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