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chemical-structure

Dataset card Data Studio Files
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inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C11H12Br2N2O4/c12-6-3-5(4-7(13)10(6)18)15-11(19)8(14)1-2-9(16)17/h3-4,8,18H,1-2,14H2,(H,15,19)(H,16,17)/t8-/m0/s1
ABKNBONMOQXDAY-QMMMGPOBSA-N
N[C@@H](CCC(O)=O)C(=O)NC1=CC(Br)=C(O)C(Br)=C1
C11H12Br2N2O4
NC(CCC(O)=O)C(=O)NC1=CC(Br)=C(O)C(Br)=C1
null
(4S)-4-amino-4-[(3,5-dibromo-4-hydroxyphenyl)carbamoyl]butanoic acid
null
null
null
InChI=1S/C15H11ClF3N7O4S2/c1-3-32(29,30)12-10(22-9-5-20-8(16)6-25(9)12)7-4-21-13-23-14(31(28)15(17,18)19)24(2)26(13)11(7)27/h4-6H,3H2,1-2H3
ABKNFOVPPBCODO-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=NC(Cl)=CN12)C1=CN=C2N=C(N(C)N2C1=O)[S](=O)C(F)(F)F
C15H11ClF3N7O4S2
null
null
6-[6-chloro-3-(ethanesulfonyl)imidazo[1,2-a]pyrazin-2-yl]-1-methyl-2-trifluoromethanesulfinyl-1H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
null
null
null
InChI=1S/C11H15N.ClH/c1-12-11(7-8-11)9-10-5-3-2-4-6-10;/h2-6,12H,7-9H2,1H3;1H
ABKNYDPGVWZICO-UHFFFAOYSA-N
CNC1(CC1)CC2=CC=CC=C2.Cl
C11H16ClN
CNC1(CC1)CC2=CC=CC=C2.Cl
1-benzyl-N-methylcyclopropan-1-amine;hydrochloride
1-benzyl-N-methylcyclopropan-1-amine hydrochloride
null
null
null
InChI=1S/C20H19F3N6O3S/c1-3-33(31,32)19-17(26-15-9-24-13(10-28(15)19)11-5-4-6-11)29-18(30)12-7-8-14(20(21,22)23)25-16(12)27(29)2/h7-11H,3-6H2,1-2H3
ABKQDWCYKPQAAU-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=NC(=CN12)C1CCC1)N1N(C)C2=NC(=CC=C2C1=O)C(F)(F)F
C20H19F3N6O3S
null
null
2-[6-cyclobutyl-3-(ethanesulfonyl)imidazo[1,2-a]pyrazin-2-yl]-1-methyl-6-(trifluoromethyl)-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one
null
null
null
InChI=1S/C11H13IO4/c1-3-5(2)10(15)8-6(13)4-7(14)9(12)11(8)16/h4-5,13-14,16H,3H2,1-2H3/t5-/m0/s1
ABKUHXFYGYFBTH-YFKPBYRVSA-N
CC[C@H](C)C(=O)C1=C(O)C(I)=C(O)C=C1O
C11H13IO4
CCC(C)C(=O)C1=C(O)C(I)=C(O)C=C1O
null
(2S)-2-methyl-1-(2,4,6-trihydroxy-3-iodophenyl)butan-1-one
null
null
null
InChI=1S/C24H21F4N5O3S/c1-3-37-19-6-4-5-17(33-23(34)32(2)30-31-33)15(19)12-35-18-10-9-14(11-16(18)24(26,27)28)21-20(13-7-8-13)29-22(25)36-21/h4-6,9-11,13H,3,7-8,12H2,1-2H3
ABKWGRNNRBYMCP-UHFFFAOYSA-N
CCSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C=C1)C1=C(N=C(F)O1)C1CC1)C(F)(F)F
C24H21F4N5O3S
CCSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C=C1)C1=C(N=C(F)O1)C1CC1)C(F)(F)F
null
1-(2-{[4-(4-cyclopropyl-2-fluoro-1,3-oxazol-5-yl)-2-(trifluoromethyl)phenoxy]methyl}-3-(ethylsulfanyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H16ClNO3/c1-20-12-8-9-13(14(10-12)21-2)18-16(19)15(17)11-6-4-3-5-7-11/h3-10,15H,1-2H3,(H,18,19)
ABKYJZZEMBSURD-UHFFFAOYSA-N
COC1=CC(OC)=C(NC(=O)C(Cl)C2=CC=CC=C2)C=C1
C16H16ClNO3
COC1=CC(=C(C=C1)NC(=O)C(C2=CC=CC=C2)Cl)OC
2-chloro-N-(2,4-dimethoxyphenyl)-2-phenylacetamide
2-chloro-N-(2,4-dimethoxyphenyl)-2-phenylacetamide
{"alternativeparents":["CHEMONTID:0002363","CHEMONTID:0003999","CHEMONTID:0000285","CHEMONTID:0004742","CHEMONTID:0003282","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0001663","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001026"],"class":"CHEMONTID:0002279","directp...
null
null
InChI=1S/C20H18F5N7O/c1-11(28-19(33)15-9-31(2)30-17(15)18(21)22)5-13-3-4-14(16(6-26)29-13)12-7-27-32(8-12)10-20(23,24)25/h3-4,7-9,11,18H,5,10H2,1-2H3,(H,28,33)
ABLHCLDFCSVAFN-UHFFFAOYSA-N
CC(CC1=NC(C#N)=C(C=C1)C1=CN(CC(F)(F)F)N=C1)NC(=O)C1=CN(C)N=C1C(F)F
C20H18F5N7O
null
null
N-(1-{6-cyano-5-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]pyridin-2-yl}propan-2-yl)-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C47H29N3O/c1-3-13-33(14-4-1)45-48-46(34-15-5-2-6-16-34)50-47(49-45)42-29-41-39-27-26-35(28-43(39)51-44(41)40-20-10-9-19-38(40)42)30-22-24-32(25-23-30)37-21-11-17-31-12-7-8-18-36(31)37/h1-29H
ABLLZHPWGAOBFA-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC4=C(C5=CC=CC=C53)OC6=C4C=CC(=C6)C7=CC=C(C=C7)C8=CC=CC9=CC=CC=C98)C1=CC=CC=C1
C47H29N3O
C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC4=C(C5=CC=CC=C53)OC6=C4C=CC(=C6)C7=CC=C(C=C7)C8=CC=CC9=CC=CC=C98)C1=CC=CC=C1
2-[9-(4-naphthalen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-5-yl]-4,6-diphenyl-1,3,5-triazine
2-{14-[4-(naphthalen-1-yl)phenyl]-17-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaen-8-yl}-4,6-diphenyl-1,3,5-triazine
null
null
null
InChI=1S/C27H17N3O/c1-2-5-21(6-3-1)27-30-24-15-13-20-12-14-23(29-25(20)26(24)31-27)19-10-8-18(9-11-19)22-7-4-16-28-17-22/h1-17H
ABLMEJBEWHLIBZ-UHFFFAOYSA-N
O1C(=NC2=C1C1=NC(=CC=C1C=C2)C1=CC=C(C=C1)C1=CN=CC=C1)C1=CC=CC=C1
C27H17N3O
null
null
3-(4-{2-phenyl-[1,3]oxazolo[4,5-h]quinolin-8-yl}phenyl)pyridine
null
null
null
InChI=1S/C2H5.Br.Cl.Li.Mg/c1-2;;;;/h1H2,2H3;;;;/q3*-1;+1;+2
ABLQJDKIOTVVLM-UHFFFAOYSA-N
[Li+].C[CH2-][Mg++]([Cl-])[Br-]
C2H5BrClLiMg
null
null
null
null
null
null
InChI=1S/C34H39N3O3/c1-6-9-14-21-37-23(4)32(27-16-11-13-18-31(27)37)34(28-17-12-10-15-26(28)33(39)40-34)29-20-19-25(36(7-2)8-3)22-30(29)35-24(5)38/h10-13,15-20,22H,6-9,14,21H2,1-5H3,(H,35,38)
ABLRQUVYHPCJKM-UHFFFAOYSA-N
CCCCCN1C(C)=C(C2=CC=CC=C12)C1(OC(=O)C2=CC=CC=C12)C1=C(NC(C)=O)C=C(C=C1)N(CC)CC
C34H39N3O3
CCCCCN1C(C)=C(C2=CC=CC=C12)C1(OC(=O)C2=CC=CC=C12)C1=C(NC(C)=O)C=C(C=C1)N(CC)CC
null
N-[5-(diethylamino)-2-[1-(2-methyl-1-pentyl-1H-indol-3-yl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]phenyl]acetamide
null
null
null
InChI=1S/C26H40NP2.C5H3FN.C5H10.Ti/c1-17(2)28(18(3)4)25-15-21(9)11-13-23(25)27-24-14-12-22(10)16-26(24)29(19(5)6)20(7)8;6-5-3-1-2-4-7-5;1-5(2,3)4;/h11-20H,1-10H3;1-3H;1H,2-4H3;/q2*-1;-2;+4
ABLSEZATHFLQKX-UHFFFAOYSA-N
CC(C)[P]1(C(C)C)C2=CC(C)=CC=C2[N-]2C3=CC=C(C)C=C3[P](C(C)C)(C(C)C)[Ti+4]121(=[CH--]C(C)(C)C)[C-]2=CC=CC(F)=[N]12 |c:10,12,21,41,t:7,16,18,39,44,(7.82,12.15,;6.74,12.77,;6.74,14.02,;5.66,12.15,;5.66,13.99,;4.58,14.62,;6.74,14.62,;2.67,12.58,;2.67,14.13,;1.33,14.9,;1.33,16.15,;,14.13,;,12.58,;1.33,11.81,;1.42,8.19,;1.33,...
C36H53FN2P2Ti
null
null
null
null
null
null
InChI=1S/C28H31Cl2NO6/c1-17(2)36-27(32)26(28(33)37-18(3)4)25(35-16-34-5)14-21(20-11-12-23(29)24(30)13-20)22(15-31)19-9-7-6-8-10-19/h6-13,17-18,21-22H,14,16H2,1-5H3/t21-,22+/m1/s1
ABLXTERCKYAOBD-YADHBBJMSA-N
COCOC(C[C@@H]([C@@H](C#N)C1=CC=CC=C1)C1=CC(Cl)=C(Cl)C=C1)=C(C(=O)OC(C)C)C(=O)OC(C)C
C28H31Cl2NO6
null
null
1,3-bis(propan-2-yl) 2-[(3S,4R)-4-cyano-3-(3,4-dichlorophenyl)-1-(methoxymethoxy)-4-phenylbutylidene]propanedioate
null
null
null
InChI=1S/C11H12F3OS.C3HF7O3S/c12-11(13,14)9-1-3-10(4-2-9)16-7-5-15-6-8-16;4-1(5,2(6,7)8)3(9,10)14(11,12)13/h1-4H,5-8H2;(H,11,12,13)/q+1;/p-1
ABMGCLZWVMDCGQ-UHFFFAOYSA-M
[O-][S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)F.FC(F)(F)C1=CC=C(C=C1)[S+]1CCOCC1
C14H12F10O4S2
null
null
4-[4-(trifluoromethyl)phenyl]-1,4λ⁴-oxathian-4-ylium heptafluoropropane-1-sulfonate
null
null
null
InChI=1S/C26H20F4N4O7S/c1-2-40-11-12-42(39)23-18(26(28,29)30)9-7-17(22(23)27)24(36)31-25-33-32-21(41-25)13-20(35)16-8-10-19(34(37)38)15-6-4-3-5-14(15)16/h3-10H,2,11-13H2,1H3,(H,31,33,36)
ABMGRUVYHYSZLG-UHFFFAOYSA-N
CCOCC[S](=O)C1=C(C=CC(C(=O)NC2=NN=C(CC(=O)C3=CC=C(C4=C3C=CC=C4)[N](=O)=O)O2)=C1F)C(F)(F)F
C26H20F4N4O7S
null
null
3-(2-ethoxyethanesulfinyl)-2-fluoro-N-{5-[2-(4-nitronaphthalen-1-yl)-2-oxoethyl]-1,3,4-oxadiazol-2-yl}-4-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C30H45NO6/c1-7-11-22-27(34)19(2)12-10-14-30(6)25(37-30)17-23(20(3)16-21-13-8-9-15-31-21)36-26(33)18-24(32)29(4,5)28(22)35/h8-9,13,15-16,19,22-25,27,32,34H,7,10-12,14,17-18H2,1-6H3/b20-16+/t19-,22+,23-,24-,25-,27-,30+/m0/s1
ABMJZZKAWDHBGV-CTJUFTCGSA-N
CCC[C@@H]1[C@H]([C@H](CCC[C@@]2([C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C1=O)(C)C)O)/C(=C/C3=CC=CC=N3)/C)C)C)O
C30H45NO6
CCCC1C(C(CCCC2(C(O2)CC(OC(=O)CC(C(C1=O)(C)C)O)C(=CC3=CC=CC=N3)C)C)C)O
(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-propyl-3-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-propyl-3-[(1E)-1-(pyridin-2-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
{"alternativeParents":["CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0001661","CHEMONTID:0000050","CHEMONTID:0003487","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0000159","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
{"us":2}
null
InChI=1S/C21H24N4O/c1-14-3-8-19(21(9-14)26-13-16-5-6-16)20-12-23-25(24-20)18-7-4-15(2)17(10-18)11-22/h3-4,7-10,12,16H,5-6,11,13,22H2,1-2H3
ABMKJDBKBQCZSM-UHFFFAOYSA-N
CC1=CC(OCC2CC2)=C(C=C1)C1=NN(N=C1)C1=CC(CN)=C(C)C=C1
C21H24N4O
null
null
1-(5-{4-[2-(cyclopropylmethoxy)-4-methylphenyl]-2H-1,2,3-triazol-2-yl}-2-methylphenyl)methanamine
null
null
null
InChI=1S/C17H13ClO5/c1-8-4-14(22-16(8)19)21-7-13-12-5-9-2-3-10(18)6-11(9)15(12)23-17(13)20/h2-4,6-7,12,14-15H,5H2,1H3/b13-7+/t12-,14-,15-/m1/s1
ABMKUJVLHAEANI-FJTFZKHSSA-N
[H][C@]12CC3=CC=C(Cl)C=C3[C@@]1([H])OC(=O)\C2=C\O[C@@H]1OC(=O)C(C)=C1
C17H13ClO5
null
null
(5R)-5-{[(3E,3aR,8bS)-7-chloro-2-oxo-2H,3H,3aH,4H,8bH-indeno[1,2-b]furan-3-ylidene]methoxy}-3-methyl-2,5-dihydrofuran-2-one
null
null
null
InChI=1S/C27H26O2P2/c1-23(31(29,26-18-10-4-11-19-26)27-20-12-5-13-21-27)22-30(28,24-14-6-2-7-15-24)25-16-8-3-9-17-25/h2-21,23H,22H2,1H3/t23-/m1/s1
ABMLZCZYDUJKPL-HSZRJFAPSA-N
C[C@H](C[P](=O)(C1=CC=CC=C1)C1=CC=CC=C1)[P](=O)(C1=CC=CC=C1)C1=CC=CC=C1
C27H26O2P2
null
null
{[(2R)-2-(diphenylphosphoroso)propyl](phenyl)phosphoroso}benzene
null
null
null
InChI=1S/C12H12ClFN2O5/c1-3-21-8(18)4-7(17)16-10-9(12(19)20-2)6(14)5-15-11(10)13/h5H,3-4H2,1-2H3,(H,16,17)
ABMNDAHCKGQESK-UHFFFAOYSA-N
CCOC(=O)CC(=O)NC1=C(C(=CN=C1Cl)F)C(=O)OC
C12H12ClFN2O5
CCOC(=O)CC(=O)NC1=C(C(=CN=C1Cl)F)C(=O)OC
methyl 2-chloro-3-[(3-ethoxy-3-oxopropanoyl)amino]-5-fluoropyridine-4-carboxylate
methyl 2-chloro-3-(3-ethoxy-3-oxopropanamido)-5-fluoropyridine-4-carboxylate
null
null
null
InChI=1S/C26H21ClN2O2S/c1-16-6-10-19(11-7-16)32(30,31)29-25-20-5-3-2-4-17(20)8-12-21(25)23-15-28-24-13-9-18(27)14-22(24)26(23)29/h2-14,23,26,28H,15H2,1H3/t23-,26-/m0/s1
ABMNOMZSOZBIHN-MKNUCDGGSA-N
[H][C@@]12CNC3=CC=C(Cl)C=C3[C@]1([H])N(C1=C3C=CC=CC3=CC=C21)[S](=O)(=O)C1=CC=C(C)C=C1
C26H21ClN2O2S
null
null
(2R,11R)-8-chloro-12-(4-methylbenzenesulfonyl)-4,12-diazapentacyclo[11.8.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]henicosa-1(21),5,7,9,13,15,17,19-octaene
null
null
null
InChI=1S/C16H14O2S2/c17-16(18)13(11-19-14-7-3-1-4-8-14)12-20-15-9-5-2-6-10-15/h1-11H,12H2,(H,17,18)/b13-11+
ABMPGAKJDDAXCM-ACCUITESSA-N
OC(=O)C(\CSC1=CC=CC=C1)=C\SC1=CC=CC=C1
C16H14O2S2
OC(=O)C(CSC1=CC=CC=C1)=CSC1=CC=CC=C1
null
(2Z)-3-(phenylsulfanyl)-2-[(phenylsulfanyl)methyl]prop-2-enoic acid
null
null
null
InChI=1S/C16H26N8O9/c17-4-12(28)22-7(2-10(19)26)15(32)24-8(3-11(20)27)16(33)23-6(1-9(18)25)14(31)21-5-13(29)30/h6-8H,1-5,17H2,(H2,18,25)(H2,19,26)(H2,20,27)(H,21,31)(H,22,28)(H,23,33)(H,24,32)(H,29,30)/t6-,7-,8-/m0/s1
ABMUXUMGXVVSKU-FXQIFTODSA-N
NCC(O)=N[C@@H](CC(O)=N)C(O)=N[C@@H](CC(O)=N)C(O)=N[C@@H](CC(O)=N)C(O)=NCC(O)=O
C16H26N8O9
C(C(C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)N)C(=O)NCC(=O)O)NC(=O)CN)C(=O)N
2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetic acid
null
{"alternativeparents":["CHEMONTID:0004312","CHEMONTID:0002402","CHEMONTID:0002309","CHEMONTID:0001096","CHEMONTID:0001663","CHEMONTID:0001662","CHEMONTID:0004176","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONT...
{"ep":8,"wo":5}
null
InChI=1S/C24H31N3O4S/c25-10-12-30-14-15-31-13-11-26-24(29)22-17-32-18-27(22)23(28)16-19-6-8-21(9-7-19)20-4-2-1-3-5-20/h1-9,22H,10-18,25H2,(H,26,29)
ABMWHTUCXQICGI-UHFFFAOYSA-N
C1C(N(CS1)C(=O)CC2=CC=C(C=C2)C3=CC=CC=C3)C(=O)NCCOCCOCCN
C24H31N3O4S
C1C(N(CS1)C(=O)CC2=CC=C(C=C2)C3=CC=CC=C3)C(=O)NCCOCCOCCN
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[2-(4-phenylphenyl)acetyl]-1,3-thiazolidine-4-carboxamide
N-{2-[2-(2-aminoethoxy)ethoxy]ethyl}-3-(2-{[1,1'-biphenyl]-4-yl}acetyl)-1,3-thiazolidine-4-carboxamide
{"alternativeParents":["CHEMONTID:0002363","CHEMONTID:0000060","CHEMONTID:0000226","CHEMONTID:0001664","CHEMONTID:0001663","CHEMONTID:0001666","CHEMONTID:0003862","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000041","...
{"us":1}
null
InChI=1S/C14H15BrClN3O4/c1-4-19-13(15)7(2)11(17-19)12-8(16)5-9(20)14(22)18(12)6-10(21)23-3/h5,20H,4,6H2,1-3H3
ABNAFNOPEYHNPL-UHFFFAOYSA-N
CCN1N=C(C(C)=C1Br)C1=C(Cl)C=C(O)C(=O)N1CC(=O)OC
C14H15BrClN3O4
null
null
methyl 2-[6-(5-bromo-1-ethyl-4-methyl-1H-pyrazol-3-yl)-5-chloro-3-hydroxy-2-oxo-1,2-dihydropyridin-1-yl]acetate
null
null
null
InChI=1S/C14H16N2OS/c1-2-4-14-16-12(9-17-14)6-3-5-11-7-13(8-15)18-10-11/h7,9-10H,2-6H2,1H3
ABNFVHAGVRBIGE-UHFFFAOYSA-N
CCCC1=NC(CCCC2=CSC(=C2)C#N)=CO1
C14H16N2OS
null
null
4-[3-(2-propyl-1,3-oxazol-4-yl)propyl]thiophene-2-carbonitrile
null
null
null
InChI=1S/C17H12N2O4/c1-11-4-6-13(7-5-11)17(20)23-16-14(19(21)22)9-8-12-3-2-10-18-15(12)16/h2-10H,1H3
ABNIBTDLFQIFCB-UHFFFAOYSA-N
CC1=CC=C(C=C1)C(=O)OC1=C(C=CC2=C1N=CC=C2)[N](=O)=O
C17H12N2O4
CC1=CC=C(C=C1)C(=O)OC1=C(C=CC2=C1N=CC=C2)N(=O)=O
(7-nitroquinolin-8-yl) 4-methylbenzoate
7-nitroquinolin-8-yl 4-methylbenzoate
{"alternativeParents":["CHEMONTID:0001350","CHEMONTID:0000321","CHEMONTID:0004612","CHEMONTID:0001091","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:0001508","CHEMONTID:0001137","CHEMONTID:0004150","CHEMONTID:0003940","CHEMONTID:0000278","CHEMONTID:000032...
{"wo":2}
null
InChI=1S/C18H22O6/c1-13(17(20)24-12-14-7-5-4-6-8-14)11-15(18(21)23-3)9-10-16(19)22-2/h4-8,15H,1,9-12H2,2-3H3
ABNJOGXICVXJJR-UHFFFAOYSA-N
COC(=O)CCC(CC(=C)C(=O)OCC1=CC=CC=C1)C(=O)OC
C18H22O6
null
null
1-benzyl 3,5-dimethyl 1-methylidenepentane-1,3,5-tricarboxylate
null
null
null
InChI=1S/C23H26BrN7O3/c1-3-23(17-7-5-4-6-8-17)13-18(28-34-23)19-15-33-22(26-19)30-11-9-29(10-12-30)20(32)14-31-21(24)25-16(2)27-31/h4-8,15H,3,9-14H2,1-2H3/t23-/m1/s1
ABNKXMVLZQKLKD-HSZRJFAPSA-N
CC[C@@]1(CC(=NO1)C1=COC(=N1)N1CCN(CC1)C(=O)CN1N=C(C)N=C1Br)C1=CC=CC=C1
C23H26BrN7O3
null
null
2-(5-bromo-3-methyl-1H-1,2,4-triazol-1-yl)-1-(4-{4-[(5R)-5-ethyl-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]-1,3-oxazol-2-yl}piperazin-1-yl)ethan-1-one
null
null
null
InChI=1S/C17H5N5O8.C6H4S4/c18-5-8(6-19)14-10-1-7(17(23)24)2-12(21(27)28)15(10)16-11(14)3-9(20(25)26)4-13(16)22(29)30;1-2-8-5(7-1)6-9-3-4-10-6/h1-4H,(H,23,24);1-4H
ABNLRBGUXAPOFT-UHFFFAOYSA-N
S1C=CSC1=C1SC=CS1.OC(=O)C1=CC(=C2C(=C1)C(=C(C#N)C#N)C1=CC(=CC(=C21)[N](=O)=O)[N](=O)=O)[N](=O)=O
C23H9N5O8S4
null
null
2-(2H-1,3-dithiol-2-ylidene)-2H-1,3-dithiole; 9-(dicyanomethylidene)-4,5,7-trinitro-9H-fluorene-2-carboxylic acid
null
null
null
InChI=1S/2C9H15O4P.2Br.Cd/c2*1-4-7-11-14(10,12-8-5-2)13-9-6-3;;;/h2*4-6H,1-3,7-9H2;;;/q;;2*-1;+2
ABNUBMNNCUUISS-UHFFFAOYSA-N
[Br-][Cd++]([Br-])([O]=[P](OCC=C)(OCC=C)OCC=C)[O]=[P](OCC=C)(OCC=C)OCC=C
C18H30Br2CdO8P2
[Br-][Cd++]([Br-])([O]=P(OCC=C)(OCC=C)OCC=C)[O]=P(OCC=C)(OCC=C)OCC=C
null
null
null
null
null
InChI=1S/C25H27FN4O/c26-18-7-8-21-17(12-18)13-22(28-21)24(31)30-16-25(20-5-1-2-6-23(20)30)9-11-29(15-25)19-4-3-10-27-14-19/h1-2,5-8,12-13,19,27-28H,3-4,9-11,14-16H2/t19?,25-/m1/s1
ABNVVKAVWJYHCL-OPEAARRCSA-N
FC1=CC=C2NC(=CC2=C1)C(=O)N1C[C@]2(CCN(C2)C2CCCNC2)C2=CC=CC=C12
C25H27FN4O
O=C(c1cc2cc(F)ccc2[nH]1)N1C[C@]2(CCN(C3CCCNC3)C2)c2ccccc21
(5-fluoro-1H-indol-2-yl)-[(3R)-1'-piperidin-3-ylspiro[2H-indole-3,3'-pyrrolidine]-1-yl]methanone
(3R)-1-(5-fluoro-1H-indole-2-carbonyl)-1'-(piperidin-3-yl)-1,2-dihydrospiro[indole-3,3'-pyrrolidine]
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002497","CHEMONTID:0002556","CHEMONTID:0004817","CHEMONTID:0002357","CHEMONTID:0003899","CHEMONTID:0002257","CHEMONTID:0003449","CHEMONTID:0002448","CHEMONTID:0001031","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0000347","CHEMONTID:000...
null
null
InChI=1S/C42H60N12O9/c1-40(2,3)61-37(58)52-31(13-28-19-43-22-49-28)34(55)46-16-25-10-26(17-47-35(56)32(14-29-20-44-23-50-29)53-38(59)62-41(4,5)6)12-27(11-25)18-48-36(57)33(15-30-21-45-24-51-30)54-39(60)63-42(7,8)9/h10-12,19-24,31-33H,13-18H2,1-9H3,(H,43,49)(H,44,50)(H,45,51)(H,46,55)(H,47,56)(H,48,57)(H,52,58)(H,53,59)...
ABNWUACQGREANA-ZDCRTTOTSA-N
CC(C)(C)OC(=O)N[C@@H](CC1=CN=CN1)C(=O)NCC2=CC(=CC(=C2)CNC(=O)[C@H](CC3=CN=CN3)NC(=O)OC(C)(C)C)CNC(=O)[C@H](CC4=CN=CN4)NC(=O)OC(C)(C)C
C42H60N12O9
CC(C)(C)OC(=O)NC(CC1=CN=CN1)C(=O)NCC2=CC(=CC(=C2)CNC(=O)C(CC3=CN=CN3)NC(=O)OC(C)(C)C)CNC(=O)C(CC4=CN=CN4)NC(=O)OC(C)(C)C
tert-butyl N-[(2S)-1-[[3,5-bis[[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]phenyl]methylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
tert-butyl N-[(1S)-1-({[3,5-bis({[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-imidazol-5-yl)propanamido]methyl})phenyl]methyl}carbamoyl)-2-(1H-imidazol-5-yl)ethyl]carbamate
{"alternativeParents":["CHEMONTID:0002309","CHEMONTID:0000331","CHEMONTID:0002279","CHEMONTID:0000078","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0004311","intermediateNodes":[...
null
null
InChI=1S/C24H22F3IN4O2S2/c1-4-14-11-15(22-17(24(25,26)27)12-21(28)36-22)9-10-19(14)34-13-16-18(7-6-8-20(16)35-5-2)32-23(33)31(3)29-30-32/h6-12H,4-5,13H2,1-3H3
ABNWZQOPZHGMOE-UHFFFAOYSA-N
CCSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(CC)C=C(C=C1)C1=C(C=C(I)S1)C(F)(F)F
C24H22F3IN4O2S2
null
null
1-[2-({2-ethyl-4-[5-iodo-3-(trifluoromethyl)thiophen-2-yl]phenoxy}methyl)-3-(ethylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H18O/c1-4-5-6-12-7-8-14-13(9-12)10(2)11(3)15-14/h4-5,7-11H,6H2,1-3H3/b5-4+/t10-,11+/m1/s1
ABNXZIAUTIORBJ-ZJRFNNFUSA-N
C\C=C\CC1=CC=C2O[C@@H](C)[C@@H](C)C2=C1
C14H18O
CC=CCC1=CC=C2OC(C)C(C)C2=C1
null
(2S,3S)-5-[(2E)-but-2-en-1-yl]-2,3-dimethyl-2,3-dihydro-1-benzofuran
null
null
null
InChI=1S/C43H29N3S/c1-3-11-30(12-4-1)31-19-22-34(23-20-31)45(33-13-5-2-6-14-33)35-24-26-36(27-25-35)46-40-17-9-7-15-37(40)38-29-32(21-28-41(38)46)43-44-39-16-8-10-18-42(39)47-43/h1-29H
ABOANJXTAPIAHI-UHFFFAOYSA-N
S1C2=CC=CC=C2N=C1C1=CC=C2N(C3=CC=CC=C3C2=C1)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1
C43H29N3S
S1C2=CC=CC=C2N=C1C1=CC=C2N(C3=CC=CC=C3C2=C1)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1
null
N-{4-[3-(1,3-benzothiazol-2-yl)-9H-carbazol-9-yl]phenyl}-N-phenyl-[1,1'-biphenyl]-4-amine
null
null
null
InChI=1S/C19H20F4N8O4S/c1-4-36-18(26-25-17(35-16(22)23)31-14(8-9-24-31)34-15(20)21)33-10-12-11(2)6-5-7-13(12)30-19(32)29(3)27-28-30/h5-9,15-16H,4,10H2,1-3H3
ABOAPQFXBAKAJY-UHFFFAOYSA-N
CCSC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(OC(F)F)N1N=CC=C1OC(F)F
C19H20F4N8O4S
CCSC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(OC(F)F)N1N=CC=C1OC(F)F
null
1-(2-{[({[(difluoromethoxy)[5-(difluoromethoxy)-1H-pyrazol-1-yl]methylidene]amino}imino)(ethylsulfanyl)methoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H19ClF6N4O2/c1-11-15(10-33(32-11)22(27,28)29)13-8-17(23)18(30-9-13)19(35-3)12(2)31-20(34)14-6-4-5-7-16(14)21(24,25)26/h4-10,12,19H,1-3H3,(H,31,34)
ABOAUBBVWYXHEM-UHFFFAOYSA-N
COC(C(C)NC(=O)C1=C(C=CC=C1)C(F)(F)F)C1=NC=C(C=C1Cl)C1=CN(N=C1C)C(F)(F)F
C22H19ClF6N4O2
null
null
N-(1-{3-chloro-5-[3-methyl-1-(trifluoromethyl)-1H-pyrazol-4-yl]pyridin-2-yl}-1-methoxypropan-2-yl)-2-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C13H16IN3S/c1-9(7-11-5-4-6-12(14)8-11)18-13-16-15-10(2)17(13)3/h4-6,8-9H,7H2,1-3H3
ABOCZFXQSGUBTI-UHFFFAOYSA-N
CC(CC1=CC(I)=CC=C1)SC1=NN=C(C)N1C
C13H16IN3S
null
null
3-{[1-(3-iodophenyl)propan-2-yl]sulfanyl}-4,5-dimethyl-4H-1,2,4-triazole
null
null
null
InChI=1S/C60H36N2O2/c1-7-25-51-43(19-1)44-20-2-8-26-52(44)61(51)41-17-13-15-37(31-41)39-33-49(59-47-23-5-11-29-55(47)63-57(59)35-39)50-34-40(36-58-60(50)48-24-6-12-30-56(48)64-58)38-16-14-18-42(32-38)62-53-27-9-3-21-45(53)46-22-4-10-28-54(46)62/h1-36H
ABODXDJBCBCZCC-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=C(C=C(C=C12)C1=CC(=CC=C1)N1C2=CC=CC=C2C2=CC=CC=C12)C1=C2C(OC3=CC=CC=C23)=CC(=C1)C1=CC(=CC=C1)N1C2=CC=CC=C2C2=CC=CC=C12
C60H36N2O2
null
null
9-[3-(3-{5-[3-(9H-carbazol-9-yl)phenyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl)phenyl]-9H-carbazole
null
null
null
InChI=1S/C38H29NO7/c40-33(44-34(26-15-5-1-6-16-26)27-17-7-2-8-18-27)25-32(46-39-36(41)30-23-13-14-24-31(30)37(39)42)38(43)45-35(28-19-9-3-10-20-28)29-21-11-4-12-22-29/h1-24,32,34-35H,25H2/t32-/m0/s1
ABOHFXAKARTQMS-YTTGMZPUSA-N
O=C(C[C@H](ON1C(=O)C2=CC=CC=C2C1=O)C(=O)OC(C1=CC=CC=C1)C1=CC=CC=C1)OC(C1=CC=CC=C1)C1=CC=CC=C1
C38H29NO7
null
null
1,4-didiphenylmethyl (2S)-2-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)oxy]butanedioate
null
null
null
InChI=1S/C20H11BrCl2F6N6O2/c1-33-18(36)35(32-31-33)13-4-2-3-11(22)9(13)8-37-15-6-12(23)14(5-10(15)19(24,25)26)34-16(21)7-30-17(34)20(27,28)29/h2-7H,8H2,1H3
ABOIRNUWOIWJGW-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(N3C(Br)=CN=C3C(F)(F)F)C(Cl)=C2)C(F)(F)F)C(Cl)=CC=C1
C20H11BrCl2F6N6O2
null
null
1-[2-({4-[5-bromo-2-(trifluoromethyl)-1H-imidazol-1-yl]-5-chloro-2-(trifluoromethyl)phenoxy}methyl)-3-chlorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H14BrClO2/c19-16(10-15-11-17(21)22-15)18(20)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15H,10-11H2/b18-16-
ABOJBCBYILMEED-VLGSPTGOSA-N
Cl\C(=C(/Br)CC1CC(=O)O1)C1=CC=C(C=C1)C1=CC=CC=C1
C18H14BrClO2
ClC(=C(Br)CC1CC(=O)O1)C1=CC=C(C=C1)C1=CC=CC=C1
null
4-[(2Z)-3-{[1,1'-biphenyl]-4-yl}-2-bromo-3-chloroprop-2-en-1-yl]oxetan-2-one
null
null
null
InChI=1S/C36H44O5/c1-4-6-8-10-11-13-27-39-33-23-19-30(20-24-33)29-15-17-31(18-16-29)36(38)41-34-25-21-32(22-26-34)35(37)40-28(3)14-12-9-7-5-2/h4,15-26,28H,1,5-14,27H2,2-3H3/t28-/m0/s1
ABOKVSJPNURXEO-NDEPHWFRSA-N
CCCCCC[C@H](C)OC(=O)C1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)OCCCCCCC=C
C36H44O5
CCCCCCC(C)OC(=O)C1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)OCCCCCCC=C
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-oct-7-enoxyphenyl)benzoate
4-{[(2S)-octan-2-yloxy]carbonyl}phenyl 4'-(oct-7-en-1-yloxy)-[1,1'-biphenyl]-4-carboxylate
{"alternativeParents":["CHEMONTID:0000041","CHEMONTID:0002319","CHEMONTID:0001350","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000321","CHEMONTID:0000128","CHEMONTID:0001238","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001645","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C19H17Cl2F3N4/c1-9(2)15(12-5-3-4-10-6-7-11(20)8-13(10)12)26-18-27-16(21)14(17(25)28-18)19(22,23)24/h3-9,15H,1-2H3,(H3,25,26,27,28)
ABORQXCJRRPFDR-UHFFFAOYSA-N
CC(C)C(NC1=NC(N)=C(C(Cl)=N1)C(F)(F)F)C1=CC=CC2=C1C=C(Cl)C=C2
C19H17Cl2F3N4
null
null
6-chloro-N2-[1-(7-chloronaphthalen-1-yl)-2-methylpropyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
null
null
null
InChI=1S/C28H27Cl2N3O5S/c29-24-19(14-20-10-13-39-26(20)25(24)30)6-7-22(34)33-11-8-18(9-12-33)28(38)32-21(15-23(35)36)16-31-27(37)17-4-2-1-3-5-17/h1-7,10,13-14,18,21H,8-9,11-12,15-16H2,(H,31,37)(H,32,38)(H,35,36)/b7-6+/t21-/m1/s1
ABOYPTSMWZBHRN-IRUYWQDXSA-N
C1CN(CCC1C(=O)N[C@H](CC(=O)O)CNC(=O)C2=CC=CC=C2)C(=O)/C=C/C3=C(C(=C4C(=C3)C=CS4)Cl)Cl
C28H27Cl2N3O5S
C1CN(CCC1C(=O)NC(CC(=O)O)CNC(=O)C2=CC=CC=C2)C(=O)C=CC3=C(C(=C4C(=C3)C=CS4)Cl)Cl
(3R)-4-benzamido-3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]butanoic acid
(3R)-3-({1-[(2E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl}formamido)-4-(phenylformamido)butanoic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001878","CHEMONTID:0004293","CHEMONTID:0000178","CHEMONTID:0000335","CHEMONTID:0002312","CHEMONTID:0000321","CHEMONTID:0000037","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0000097","CHEMONTID:0001664","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:000...
{"wo":1}
null
InChI=1S/C60H110N18O17S/c1-10-32(7)46(76-53(88)38(20-22-42(64)80)72-56(91)45(31(5)6)75-43(81)28-68-49(84)35(63)17-12-14-24-61)57(92)73-40(27-30(3)4)54(89)71-39(21-23-44(82)83)52(87)70-37(19-16-26-67-60(65)66)50(85)69-36(18-13-15-25-62)51(86)74-41(29-96)55(90)78-48(34(9)79)58(93)77-47(59(94)95)33(8)11-2/h30-41,45-48,79,...
ABPBWCKTYYNKBO-IBZSRCSPSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)CCCCN)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(O)=O
C60H110N18O17S
null
null
(2S,3S)-2-[(2S,3R)-2-[(2R)-2-[(2S)-6-amino-2-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-4-carbamoyl-2-[(2S)-2-{2-[(2S)-2,6-diaminohexanamido]acetamido}-3-methylbutanamido]butanamido]-3-methylpentanamido]-4-methylpentanamido]-4-carboxybutanamido]pentanamido]hexanamido]-3-sulfanylpropanamido]-3-hydroxybut...
null
null
null
InChI=1S/C16H6ClF3N6O/c17-10-7-23-15(24-8-10)27-12-2-1-9(5-21)11(6-22)14(12)26-4-3-13(25-26)16(18,19)20/h1-4,7-8H
ABPDFOQBNCUVAU-UHFFFAOYSA-N
FC(F)(F)C1=NN(C=C1)C1=C(C#N)C(=CC=C1OC1=NC=C(Cl)C=N1)C#N
C16H6ClF3N6O
null
null
4-[(5-chloropyrimidin-2-yl)oxy]-3-[3-(trifluoromethyl)-1H-pyrazol-1-yl]benzene-1,2-dicarbonitrile
null
null
null
InChI=1S/C33H33F8N7O2S/c1-14-9-31(5-4-6-48(31)10-14)13-50-30-44-26-22-27(46(2)18-11-49-12-19(18)47(3)29(22)45-30)28(51-33(39,40)41)21(24(26)35)25-23(32(36,37)38)16(8-20(42)43-25)15-7-17(15)34/h8,15,17-19H,1,4-7,9-13H2,2-3H3,(H2,42,43)/t15?,17?,18-,19+,31+/m1/s1
ABPJKRRUFNGWST-UKNHYMKCSA-N
[H][C@]12COC[C@@]1([H])N(C)C1=C3C(=NC(OC[C@@]45CCCN4CC(=C)C5)=NC3=C(F)C(=C1SC(F)(F)F)C1=C(C(=CC(N)=N1)C1CC1F)C(F)(F)F)N2C
C33H33F8N7O2S
null
null
6-[(3S,7R)-11-{[(7aS)-2-methylidene-hexahydro-1H-pyrrolizin-7a-yl]methoxy}-14-fluoro-2,8-dimethyl-16-[(trifluoromethyl)sulfanyl]-5-oxa-2,8,10,12-tetraazatetracyclo[7.7.1.0³,⁷.0¹³,¹⁷]heptadeca-1(17),9,11,13,15-pentaen-15-yl]-4-(2-fluorocyclopropyl)-5-(trifluoromethyl)pyridin-2-amine
null
null
null
InChI=1S/C28H29N3O6/c1-4-37-23(34)12-11-19(32)16-22(33)29-21-10-6-8-18-15-17-7-5-9-20-24(17)26(25(18)21)28(36)31(27(20)35)14-13-30(2)3/h5-10,15H,4,11-14,16H2,1-3H3,(H,29,33)
ABPORGDIZVQXAU-UHFFFAOYSA-N
CCOC(=O)CCC(=O)CC(=O)NC1=C2C(=CC=C1)C=C1C=CC=C3C(=O)N(CCN(C)C)C(=O)C2=C13
C28H29N3O6
CCOC(=O)CCC(=O)CC(=O)NC1=CC=CC2=C1C3=C4C(=C2)C=CC=C4C(=O)N(C3=O)CCN(C)C
null
ethyl 5-({15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,8,10,12-heptaen-3-yl}carbamoyl)-4-oxopentanoate
null
{"ca":1,"ep":2,"us":2,"wo":1}
null
InChI=1S/C23H37BrO3/c1-3-27-14-23(26)11-9-16-15(12-23)4-5-18-17(16)8-10-22(2)19(18)6-7-20(22)21(25)13-24/h15-20,26H,3-14H2,1-2H3/t15-,16-,17+,18+,19-,20+,22-,23+/m0/s1
ABPORUSFRQTVMC-CRGJMJCGSA-N
[H][C@@]12CC[C@H](C(=O)CBr)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@](O)(COCC)CC[C@]12[H]
C23H37BrO3
CCOCC1(CCC2C(C1)CCC3C2CCC4(C3CCC4C(=O)CBr)C)O
2-bromo-1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
1-[(1S,3aS,3bR,5aS,7R,9aS,9bR,11aS)-7-(ethoxymethyl)-7-hydroxy-11a-methyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-bromoethan-1-one
null
{"wo":6,"us":4}
null
InChI=1S/C13H13ClO/c1-4-10-7-9-8-11(14)5-6-12(9)15-13(10,2)3/h4-8H,1H2,2-3H3
ABPPEWJQHSAWDW-UHFFFAOYSA-N
CC1(C)OC2=CC=C(Cl)C=C2C=C1C=C
C13H13ClO
null
null
6-chloro-3-ethenyl-2,2-dimethyl-2H-chromene
null
null
null
InChI=1S/C39H58O6S/c1-26-9-13-30(14-10-26)46(40,41)43-25-27(11-18-35-37(2,3)45-35)32-16-17-33-31-15-12-28-24-29(44-36-8-6-7-23-42-36)19-21-38(28,4)34(31)20-22-39(32,33)5/h9-10,12-14,27,29,31-36H,6-8,11,15-25H2,1-5H3/t27-,29-,31-,32+,33-,34-,35+,36?,38-,39+/m0/s1
ABPQFUYVAGLAEP-QKEZHKSZSA-N
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC1CCCCO1)[C@@H](CC[C@H]1OC1(C)C)CO[S](=O)(=O)C1=CC=C(C)C=C1
C39H58O6S
[H]C1(CCC2([H])C3([H])CC=C4CC(CCC4(C)C3([H])CCC12C)OC1CCCCO1)C(CCC1OC1(C)C)COS(=O)(=O)C1=CC=C(C)C=C1
null
(2R)-2-[(1R,3aS,3bS,7S,9aR,9bS,11aS)-9a,11a-dimethyl-7-(oxan-2-yloxy)-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-4-[(2R)-3,3-dimethyloxiran-2-yl]butyl 4-methylbenzene-1-sulfonate
null
null
null
InChI=1S/C19H15F5N2O2.C14H16ClN3O/c20-12-4-5-15(14(21)9-12)26-18(28)16-13(6-7-25-17(16)27)10-2-1-3-11(8-10)19(22,23)24;1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h1-5,8-9,13,16H,6-7H2,(H,25,27)(H,26,28);3-8H,9-10H2,1-2H3
ABPQICPJUHNFTB-UHFFFAOYSA-N
CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CCl.FC1=CC(F)=C(NC(=O)C2C(CCNC2=O)C2=CC(=CC=C2)C(F)(F)F)C=C1
C33H31ClF5N5O3
null
null
2-chloro-N-(2,6-dimethylphenyl)-N-[(1H-pyrazol-1-yl)methyl]acetamide; N-(2,4-difluorophenyl)-2-oxo-4-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
null
null
null
InChI=1S/C20H24Cl2N2O3/c1-12-5-4-6-15(12)17-18(20(22)24-23-19(17)21)16-8-7-14(9-13(16)2)27-11-26-10-25-3/h7-9,12,15H,4-6,10-11H2,1-3H3
ABPQJKUAQVRUDM-UHFFFAOYSA-N
COCOCOC1=CC(C)=C(C=C1)C1=C(Cl)N=NC(Cl)=C1C1CCCC1C
C20H24Cl2N2O3
null
null
3,6-dichloro-4-{4-[(methoxymethoxy)methoxy]-2-methylphenyl}-5-(2-methylcyclopentyl)pyridazine
null
null
null
InChI=1S/C19H23FN8O4S/c1-11-8-7-9-13(28-19(29)27(3)24-25-28)12(11)10-32-18(31-5)22-21-16(33-6)15-14(20)17(30-4)26(2)23-15/h7-9H,10H2,1-6H3
ABPSQOFXRHXSFF-UHFFFAOYSA-N
COC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(SC)C1=NN(C)C(OC)=C1F
C19H23FN8O4S
null
null
1-{2-[({2-[(4-fluoro-5-methoxy-1-methyl-1H-pyrazol-3-yl)(methylsulfanyl)methylidene]hydrazin-1-ylidene}(methoxy)methoxy)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C28H28F3N5O3S/c1-5-13-36-23(22-15-20(11-12-32-22)28(29,30)31)16-24(37)26(34-36)27-25(40(38,39)6-2)14-19(17-33-27)18-7-9-21(10-8-18)35(3)4/h7-12,14-17H,5-6,13H2,1-4H3
ABPTXXSTCFXREA-UHFFFAOYSA-N
CCCN1N=C(C(=O)C=C1C1=CC(=CC=N1)C(F)(F)F)C1=C(C=C(C=N1)C1=CC=C(C=C1)N(C)C)[S](=O)(=O)CC
C28H28F3N5O3S
null
null
3-{5-[4-(dimethylamino)phenyl]-3-(ethanesulfonyl)pyridin-2-yl}-1-propyl-6-[4-(trifluoromethyl)pyridin-2-yl]-1,4-dihydropyridazin-4-one
null
null
null
InChI=1S/C16H12BrF4N7O4S/c1-2-33(30,31)13-12(22-9-4-3-8(17)25-28(9)13)27-5-10-23-24-11(6-26(10)15(27)29)32-7-16(20,21)14(18)19/h3-6,14H,2,7H2,1H3
ABQANVCKEASSJG-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(Br)=NN12)N1C=C2N=NC(OCC(F)(F)C(F)F)=CN2C1=O
C16H12BrF4N7O4S
null
null
7-[6-bromo-3-(ethanesulfonyl)imidazo[1,2-b]pyridazin-2-yl]-3-(2,2,3,3-tetrafluoropropoxy)-6H,7H-imidazo[4,3-c][1,2,4]triazin-6-one
null
null
null
InChI=1S/C20H21Cl2N5O2/c1-13-5-6-17(23-12-25(2)18-9-15(21)8-16(22)10-18)7-14(13)11-27-19(29-4)24-26(3)20(27)28/h5-10,12H,11H2,1-4H3
ABQIUDQMGOLGTR-UHFFFAOYSA-N
COC1=NN(C)C(=O)N1CC1=CC(=CC=C1C)N=CN(C)C1=CC(Cl)=CC(Cl)=C1
C20H21Cl2N5O2
null
null
N-(3,5-dichlorophenyl)-N'-{3-[(3-methoxy-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)methyl]-4-methylphenyl}-N-methylmethanimidamide
null
null
null
InChI=1S/C18H17BrO5/c1-21-14-5-3-13(19)16-11(6-7-20)10-2-4-15-17(24-9-23-15)12(10)8-22-18(14)16/h2-5,11,20H,6-9H2,1H3/t11-/m1/s1
ABQLYXCYDKSQMN-LLVKDONJSA-N
COC1=C2OCC3=C(C=CC4=C3OCO4)[C@@H](CCO)C2=C(Br)C=C1
C18H17BrO5
null
null
2-[(2R)-4-bromo-7-methoxy-9,13,15-trioxatetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(11),3,5,7,12(16),17-hexaen-2-yl]ethan-1-ol
null
null
null
InChI=1S/C11H13N3O6/c12-4-11(5-16)8(18)6(3-15)20-9(11)14-2-1-7(17)13-10(14)19/h1-2,6,8-9,15-16,18H,3,5H2,(H,13,17,19)/t6-,8+,9+,11-/m0/s1/i6D
ABQMVHPAJZNNJC-UZIANGAJSA-N
[2H][C@]1(CO)O[C@@H](N2C=CC(=O)NC2=O)[C@](CO)(C#N)[C@@H]1O
C11H13N3O6
null
null
(2R,3S,4S,5R)-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxy-3,5-bis(hydroxymethyl)(5-²H)oxolane-3-carbonitrile
null
null
null
InChI=1S/C20H17ClN2O2/c1-4-25-19(24)10-17(15-7-5-6-13(2)8-15)18(11-22)16-9-14(3)20(21)23-12-16/h1,5-9,12,17-18H,10H2,2-3H3/t17-,18-/m1/s1
ABQRBIQLYKPJJQ-QZTJIDSGSA-N
CC1=CC=CC(=C1)[C@@H](CC(=O)OC#C)[C@H](C#N)C1=CN=C(Cl)C(C)=C1
C20H17ClN2O2
null
null
ethynyl (3S,4S)-4-(6-chloro-5-methylpyridin-3-yl)-4-cyano-3-(3-methylphenyl)butanoate
null
null
null
InChI=1S/C23H17Cl2F3N4O2S2/c1-13(33)32(31-19(34)11-20-29-5-6-35-20)18-4-2-3-14(7-18)21-30-12-22(36-21,23(26,27)28)15-8-16(24)10-17(25)9-15/h2-10H,11-12H2,1H3,(H,31,34)
ABQUDEBIZCBESF-UHFFFAOYSA-N
CC(=O)N(NC(=O)CC1=NC=CS1)C1=CC=CC(=C1)C1=NCC(S1)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F
C23H17Cl2F3N4O2S2
null
null
N-{3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,3-thiazol-2-yl]phenyl}-N'-[2-(1,3-thiazol-2-yl)acetyl]acetohydrazide
null
null
null
InChI=1S/C21H26ClN7O4/c1-33-21(32)18-24-19(29(25-18)14-5-6-15(22)16(23)12-14)20(31)26-27-10-7-13(8-11-27)28-9-3-2-4-17(28)30/h5-6,12-13H,2-4,7-11,23H2,1H3,(H,26,31)
ABRBLUFFYLKBNN-UHFFFAOYSA-N
COC(=O)C1=NN(C(=N1)C(=O)NN1CCC(CC1)N1CCCCC1=O)C1=CC(N)=C(Cl)C=C1
C21H26ClN7O4
null
null
methyl 1-(3-amino-4-chlorophenyl)-5-({2-oxo-[1,4'-bipiperidin]-1'-yl}carbamoyl)-1H-1,2,4-triazole-3-carboxylate
null
null
null
InChI=1S/C17H21NO2/c1-2-4-17-15(3-1)16-11-14(6-5-13(16)12-20-17)18-7-9-19-10-8-18/h1-6,13-14,16H,7-12H2/t13-,14+,16-/m1/s1
ABRCQXJLWNUUGL-ZMBFCCPHSA-N
[H][C@@]12COC3=CC=CC=C3[C@]1([H])C[C@H](C=C2)N1CCOCC1
C17H21NO2
null
null
4-[(6aS,9R,10aR)-6H,6aH,9H,10H,10aH-benzo[c]isochromen-9-yl]morpholine
null
null
null
InChI=1S/C18H22O5/c1-4-14(19)10-11-18(12-13-8-6-5-7-9-13)15(20)22-17(2,3)23-16(18)21/h5-9H,4,10-12H2,1-3H3
ABRFGQLXISUNEQ-UHFFFAOYSA-N
CCC(=O)CCC1(CC2=CC=CC=C2)C(=O)OC(C)(C)OC1=O
C18H22O5
null
null
5-benzyl-2,2-dimethyl-5-(3-oxopentyl)-1,3-dioxane-4,6-dione
null
null
null
InChI=1S/C15H20ClNO2.ClH/c16-12-15(18)19-14-7-10-17(11-8-14)9-6-13-4-2-1-3-5-13;/h1-5,14H,6-12H2;1H
ABRFWVVJJXBTOA-UHFFFAOYSA-N
C1CN(CCC1OC(=O)CCl)CCC2=CC=CC=C2.Cl
C15H21Cl2NO2
C1CN(CCC1OC(=O)CCl)CCC2=CC=CC=C2.Cl
[1-(2-phenylethyl)piperidin-4-yl] 2-chloroacetate;hydrochloride
1-(2-phenylethyl)piperidin-4-yl 2-chloroacetate hydrochloride
{"alternativeParents":["CHEMONTID:0003899","CHEMONTID:0000195","CHEMONTID:0003001","CHEMONTID:0002239","CHEMONTID:0001238","CHEMONTID:0000347","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0003921","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001026"],"directParent":"...
{"ca":1,"us":1}
null
InChI=1S/C24H19NO5S/c1-15-6-3-11-20-22(21(24(26)27)14-25-23(15)20)16-7-4-8-17(12-16)30-18-9-5-10-19(13-18)31(2,28)29/h3-14H,1-2H3,(H,26,27)
ABRGSBDQNNWQCM-UHFFFAOYSA-N
CC1=C2C(=CC=C1)C(=C(C=N2)C(=O)O)C3=CC(=CC=C3)OC4=CC(=CC=C4)S(=O)(=O)C
C24H19NO5S
CC1=C2C(=CC=C1)C(=C(C=N2)C(=O)O)C3=CC(=CC=C3)OC4=CC(=CC=C4)S(=O)(=O)C
8-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-3-carboxylic acid
4-[3-(3-methanesulfonylphenoxy)phenyl]-8-methylquinoline-3-carboxylic acid
null
{"ca":1,"cn":1,"ep":1,"jp":1,"wo":2}
null
InChI=1S/C27H27ClF4N2O6/c1-13(23(36)39-12-26-9-14-3-15(10-26)5-16(4-14)11-26)40-24(37)17-6-20(19(29)7-18(17)28)34-22(35)8-21(27(30,31)32)33(2)25(34)38/h6-8,13-16H,3-5,9-12H2,1-2H3
ABRHDVZKGMDPHI-UHFFFAOYSA-N
CC(OC(=O)C1=CC(N2C(=O)C=C(N(C)C2=O)C(F)(F)F)=C(F)C=C1Cl)C(=O)OCC12CC3CC(CC(C3)C1)C2
C27H27ClF4N2O6
null
null
(adamantan-1-yl)methyl 2-{2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]benzoyloxy}propanoate
null
null
null
InChI=1S/C19H22N4O2/c1-11-18(12(2)22-10-21-11)16-7-14(23-19(24)13-3-4-13)5-6-17(16)25-15-8-20-9-15/h5-7,10,13,15,20H,3-4,8-9H2,1-2H3,(H,23,24)
ABRHHKBVYSPBRC-UHFFFAOYSA-N
CC1=C(C(=NC=N1)C)C2=C(C=CC(=C2)NC(=O)C3CC3)OC4CNC4
C19H22N4O2
CC1=C(C(=NC=N1)C)C2=C(C=CC(=C2)NC(=O)C3CC3)OC4CNC4
N-[4-(azetidin-3-yloxy)-3-(4,6-dimethylpyrimidin-5-yl)phenyl]cyclopropanecarboxamide
N-[4-(azetidin-3-yloxy)-3-(4,6-dimethylpyrimidin-5-yl)phenyl]cyclopropanecarboxamide
null
null
null
InChI=1S/C19H23F10N3S2/c1-6-15(13(33)32(4)5,34-8-7-16(20,21)18(25,26)19(27,28)29)14(2,3)11-9-31-12(10-30-11)17(22,23)24/h9-10H,6-8H2,1-5H3
ABRKANHNPWBCCS-UHFFFAOYSA-N
CCC(SCCC(F)(F)C(F)(F)C(F)(F)F)(C(=S)N(C)C)C(C)(C)C1=NC=C(N=C1)C(F)(F)F
C19H23F10N3S2
null
null
2-ethyl-2-[(3,3,4,4,5,5,5-heptafluoropentyl)sulfanyl]-N,N,3-trimethyl-3-[5-(trifluoromethyl)pyrazin-2-yl]butanethioamide
null
null
null
InChI=1S/C44H75F3N18O11/c1-23(59-40(73)34(32(66)18-51)64-36(69)26(52)8-2-4-12-48)35(68)57-20-33(67)60-28(10-6-14-50)41(74)65-21-24(44(45,46)47)16-31(65)39(72)63-30(17-25-19-55-22-58-25)38(71)61-27(9-3-5-13-49)37(70)62-29(42(75)76)11-7-15-56-43(53)54/h11,19,22-24,26-28,30-32,34,66H,2-10,12-18,20-21,48-52H2,1H3,(H,55,58)...
ABRMCUMKGHGPJF-YGQIABTJSA-N
C[C@@H](C(=O)NCC(=O)N[C@H](CCCN)C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\CCN=C(N)N)/C(=O)O)C(F)(F)F)NC(=O)[C@H]([C@H](CN)O)NC(=O)[C@H](CCCCN)N
C44H75F3N18O11
CC(C(=O)NCC(=O)NC(CCCN)C(=O)N1CC(CC1C(=O)NC(CC2=CN=CN2)C(=O)NC(CCCCN)C(=O)NC(=CCCN=C(N)N)C(=O)O)C(F)(F)F)NC(=O)C(C(CN)O)NC(=O)C(CCCCN)N
(Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,4S)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)p...
(2Z)-2-[(2S)-6-amino-2-[(2S)-2-{[(2S,4S)-1-[(2R)-5-amino-2-{2-[(2S)-2-[(2S,3S)-4-amino-2-[(2S)-2,6-diaminohexanamido]-3-hydroxybutanamido]propanamido]acetamido}pentanoyl]-4-(trifluoromethyl)pyrrolidin-2-yl]formamido}-3-(1H-imidazol-5-yl)propanamido]hexanamido]-5-[(diaminomethylidene)amino]pent-2-enoic acid
null
null
null
InChI=1S/C24H25N5O2S2/c1-15-7-4-11-21(29-24(30)28(3)26-27-29)19(15)14-31-23(33-17-8-5-9-17)25-20-10-6-12-22-18(20)13-16(2)32-22/h4,6-7,10-13,17H,5,8-9,14H2,1-3H3
ABRSFKZAFFWGDH-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC(SC2CCC2)=NC2=C3C=C(C)SC3=CC=C2)C(C)=CC=C1
C24H25N5O2S2
null
null
[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl 1-(cyclobutylsulfanyl)-N-(2-methyl-1-benzothiophen-4-yl)methanimidate
null
null
null
InChI=1S/C27H40N2O10/c1-4-7-8-9-10-11-12-13-15-27(25(31)37-5-2,26(32)38-6-3)16-14-17-39-24(30)21-18-22(28(33)34)20-23(19-21)29(35)36/h18-20H,4-17H2,1-3H3
ABRUYQMDLLNSQP-UHFFFAOYSA-N
CCCCCCCCCCC(CCCOC(=O)C1=CC(=CC(=C1)[N](=O)=O)[N](=O)=O)(C(=O)OCC)C(=O)OCC
C27H40N2O10
null
null
1,3-diethyl 2-decyl-2-[3-(3,5-dinitrobenzoyloxy)propyl]propanedioate
null
null
null
InChI=1S/C24H21F3N8O3S/c25-24(26,27)21-17-7-9-33(15-4-6-19(29-12-15)34-8-1-2-10-39(34,37)38)23(36)20(17)35(32-21)14-3-5-16-18(11-14)30-13-31-22(16)28/h3-6,11-13H,1-2,7-10H2,(H2,28,30,31)
ABSCJXJONXWZOA-UHFFFAOYSA-N
NC1=NC=NC2=C1C=CC(=C2)N1N=C(C2=C1C(=O)N(CC2)C1=CN=C(C=C1)N1CCCC[S]1(=O)=O)C(F)(F)F
C24H21F3N8O3S
null
null
2-{5-[1-(4-aminoquinazolin-7-yl)-7-oxo-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]pyridin-2-yl}-1λ⁶,2-thiazinane-1,1-dione
null
null
null
InChI=1S/C24H33N5O8S.In/c30-21(31)13-26-5-6-27(14-22(32)33)9-10-29(16-24(36)37)20(12-28(8-7-26)15-23(34)35)11-18-1-3-19(4-2-18)25-17-38;/h1-4,20H,5-16H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37);/q;+3/p-4/t20-;/m0./s1/i;1-4
ABSCLFPMMUWQIY-DIFCIMFTSA-J
C([C@@H]1[N]23CC(=O)[O-][111In+3]224567[N](CC(=O)[O-]2)(CC3)CC[N]4(CC[N]5(CC(=O)[O-]6)C1)CC(=O)[O-]7)C1=CC=C(N=C=S)C=C1 |wD:1.0,c:45,t:38,40,(11.21,4.45,;9.99,5.16,;9.02,3.96,;9,2.18,;7.88,1.41,;8.03,,;6.33,2.05,;6.36,6.63,;3.67,4.05,;2.14,3.43,;1.41,4.77,;,4.62,;1.93,6.66,;4.47,2.83,;7.92,2.83,;2.57,5.2,;2.57,8.26,;3....
C24H29InN5O8S
null
null
null
null
null
null
InChI=1S/C11H24O3/c1-3-5-7-13-9-11(12)10-14-8-6-4-2/h11-12H,3-10H2,1-2H3
ABSDZQDZDHJMPX-UHFFFAOYSA-N
CCCCOCC(COCCCC)O
C11H24O3
CCCCOCC(COCCCC)O
1,3-dibutoxypropan-2-ol
1,3-dibutoxypropan-2-ol
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002391","CHEMONTID:0001661","CHEMONTID:0001167","CHEMONTID:0004150"],"substituents":["Dialkylglycerol","Glycerol ether","Secondary alcohol","Ether","Dialkyl ether","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Alcohol","Aliphatic ac...
{"de":1,"no":2,"in":2,"wo":9,"ep":9,"gb":2,"fr":1,"ca":5,"us":37}
DIBUPROL
InChI=1S/C33H42N4O4/c1-4-6-16-36(30-14-15-34-29(35-30)7-5-2)17-18-37-22-26(25-12-13-27-28(21-25)41-20-19-40-27)31(33(38)39)32(37)24-10-8-23(3)9-11-24/h8-15,21,26,31-32H,4-7,16-20,22H2,1-3H3,(H,38,39)/t26-,31-,32+/m1/s1
ABSHDDPJEWSBMT-WBKIGWJKSA-N
CCCCN(CCN1C[C@@H]([C@H]([C@@H]1C1=CC=C(C)C=C1)C(O)=O)C1=CC=C2OCCOC2=C1)C1=NC(CCC)=NC=C1
C33H42N4O4
CCCCN(CCN1CC(C(C1C1=CC=C(C)C=C1)C(O)=O)C1=CC=C2OCCOC2=C1)C1=NC(CCC)=NC=C1
null
(2R,3R,4S)-1-{2-[butyl(2-propylpyrimidin-4-yl)amino]ethyl}-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C21H26Cl2N2O3/c1-14(5-6-15-7-8-17(22)18(23)13-15)24-19(26)16-9-11-25(12-10-16)20(27)28-21(2,3)4/h7-8,13-14,16H,9-12H2,1-4H3,(H,24,26)
ABSHKLONJLHPAQ-UHFFFAOYSA-N
CC(C#CC1=CC(=C(C=C1)Cl)Cl)NC(=O)C2CCN(CC2)C(=O)OC(C)(C)C
C21H26Cl2N2O3
CC(C#CC1=CC(=C(C=C1)Cl)Cl)NC(=O)C2CCN(CC2)C(=O)OC(C)(C)C
tert-butyl 4-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]piperidine-1-carboxylate
tert-butyl 4-{[4-(3,4-dichlorophenyl)but-3-yn-2-yl]carbamoyl}piperidine-1-carboxylate
null
null
null
InChI=1S/C20H28N4O4S/c1-5-7-15(8-6-2)22-18-13-14(3)21-20(19(18)24(25)26)23-16-9-11-17(12-10-16)29(4,27)28/h9-13,15H,5-8H2,1-4H3,(H2,21,22,23)
ABSHVHBDAKNVPM-UHFFFAOYSA-N
CCCC(CCC)NC1=C(C(=NC(=C1)C)NC2=CC=C(C=C2)S(=O)(=O)C)[N+](=O)[O-]
C20H28N4O4S
CCCC(CCC)NC1=C(C(=NC(=C1)C)NC2=CC=C(C=C2)S(=O)(=O)C)[N+](=O)[O-]
4-N-heptan-4-yl-6-methyl-2-N-(4-methylsulfonylphenyl)-3-nitropyridine-2,4-diamine
N4-(heptan-4-yl)-N2-(4-methanesulfonylphenyl)-6-methyl-3-nitropyridine-2,4-diamine
{"alternativeParents":["CHEMONTID:0004612","CHEMONTID:0000284","CHEMONTID:0002458","CHEMONTID:0004152","CHEMONTID:0000283","CHEMONTID:0003886","CHEMONTID:0000505","CHEMONTID:0004144","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0004139","CHEMONTID:0003610","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:000415...
null
null
InChI=1S/C20H21NO4/c1-22-17-4-3-14-15(20(17)23-2)10-21-6-5-12-8-18-19(25-11-24-18)9-13(12)7-16(14)21/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m0/s1
ABSJDCQHYMKVLW-INIZCTEOSA-N
[H][C@@]12CC3=CC4=C(OCO4)C=C3CCN1CC1=C(OC)C(OC)=CC=C21
C20H21NO4
COC1=C(C2=C(C=C1)C3CC4=CC5=C(C=C4CCN3C2)OCO5)OC
null
(3S)-7,8-dimethoxy-17,19-dioxa-11-azapentacyclo[12.7.0.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]henicosa-1(21),4,6,8,14,16(20)-hexaene
{"alternativeparents":["CHEMONTID:0002496","CHEMONTID:0000296","CHEMONTID:0000138","CHEMONTID:0000069","CHEMONTID:0003899","CHEMONTID:0000128","CHEMONTID:0002239","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001656","CHEMONTID:0004557","CHEMONTID:0004150"],"class":"CHEMONTID:0000293","directparent":"CHEMONTID:00...
null
null
InChI=1S/C15H13ClN2OS/c1-10-4-2-3-5-13(10)17-15(20)18-14(19)11-6-8-12(16)9-7-11/h2-9H,1H3,(H2,17,18,19,20)
ABSKKWMKTQNKRJ-UHFFFAOYSA-N
CC1=CC=CC=C1NC(=S)NC(=O)C2=CC=C(C=C2)Cl
C15H13ClN2OS
CC1=CC=CC=C1NC(=S)NC(=O)C2=CC=C(C=C2)Cl
4-chloro-N-[(2-methylphenyl)carbamothioyl]benzamide
1-(4-chlorobenzoyl)-3-(2-methylphenyl)thiourea
{"alternativeParents":["CHEMONTID:0003100","CHEMONTID:0000321","CHEMONTID:0001091","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0001209","CHEMONTID:0000265","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002981","...
{"us":1}
null
InChI=1S/C37H48F2N6O6/c1-3-18-44-22-28(41-42-44)13-11-9-7-5-4-6-8-10-12-14-32(46)51-35-33-37(49)45-25(2)17-19-50-31(45)24-43(33)23-29(34(35)47)36(48)40-21-26-15-16-27(38)20-30(26)39/h15-16,20,22-23,25,31H,3-14,17-19,21,24H2,1-2H3,(H,40,48)/t25-,31+/m1/s1
ABSLKCQLGYFLOV-NJHZRGNWSA-N
[H][C@]12CN3C=C(C(=O)NCC4=C(F)C=C(F)C=C4)C(=O)C(OC(=O)CCCCCCCCCCCC4=CN(CCC)N=N4)=C3C(=O)N1[C@H](C)CCO2
C37H48F2N6O6
null
null
(3S,7R)-13-{[(2,4-difluorophenyl)methyl]carbamoyl}-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.0³,⁸]tetradeca-10,13-dien-11-yl 12-(1-propyl-1H-1,2,3-triazol-4-yl)dodecanoate
null
null
null
InChI=1S/C20H16BrF4N5OS/c1-10-4-3-5-13(19(32)26-2)16(10)28-18(31)15-7-12(8-20(23,24)25)29-30(15)17-14(21)6-11(22)9-27-17/h3-7,9H,8H2,1-2H3,(H,26,32)(H,28,31)
ABSNXBPWDNCBPW-UHFFFAOYSA-N
CNC(=S)C1=C(NC(=O)C2=CC(CC(F)(F)F)=NN2C2=C(Br)C=C(F)C=N2)C(C)=CC=C1
C20H16BrF4N5OS
CNC(=S)C1=C(NC(=O)C2=CC(CC(F)(F)F)=NN2C2=C(Br)C=C(F)C=N2)C(C)=CC=C1
null
1-(3-bromo-5-fluoropyridin-2-yl)-N-[2-methyl-6-(methylcarbamothioyl)phenyl]-3-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C17H11BrO2/c18-13-6-7-14-11(9-13)5-8-16(19)17(14)10-12-3-1-2-4-15(12)20-17/h1-9H,10H2
ABSQDYMQJLBGJI-UHFFFAOYSA-N
BrC1=CC=C2C(C=CC(=O)C22CC3=CC=CC=C3O2)=C1
C17H11BrO2
null
null
6'-bromo-2'H,3H-spiro[1-benzofuran-2,1'-naphthalen]-2'-one
null
null
null
InChI=1S/C23H20N2O.2ClH/c24-23(13-5-14-23)18-11-9-16(10-12-18)20-21-19(8-4-15-25-21)26-22(20)17-6-2-1-3-7-17;;/h1-4,6-12,15H,5,13-14,24H2;2*1H
ABSWKHMVETVDSZ-UHFFFAOYSA-N
C1CC(C1)(C2=CC=C(C=C2)C3=C(OC4=C3N=CC=C4)C5=CC=CC=C5)N.Cl.Cl
C23H22Cl2N2O
C1CC(C1)(C2=CC=C(C=C2)C3=C(OC4=C3N=CC=C4)C5=CC=CC=C5)N.Cl.Cl
1-[4-(2-phenylfuro[3,2-b]pyridin-3-yl)phenyl]cyclobutan-1-amine;dihydrochloride
1-(4-{2-phenylfuro[3,2-b]pyridin-3-yl}phenyl)cyclobutan-1-amine dihydrochloride
null
{"us":1}
null
InChI=1S/C20H15Cl2F5N4/c21-14-7-6-10-9-2-1-3-15(11(9)4-5-12(10)16(14)22)30-18-29-8-13(17(28)31-18)19(23,24)20(25,26)27/h4-8,15H,1-3H2,(H3,28,29,30,31)
ABSYMORMBJVCFY-UHFFFAOYSA-N
NC1=NC(NC2CCCC3=C2C=CC2=C(Cl)C(Cl)=CC=C32)=NC=C1C(F)(F)C(F)(F)F
C20H15Cl2F5N4
null
null
N2-(7,8-dichloro-1,2,3,4-tetrahydrophenanthren-1-yl)-5-(1,1,2,2,2-pentafluoroethyl)pyrimidine-2,4-diamine
null
null
null
InChI=1S/C5H11N3O2/c1-3-10-5(9)8-7-4(2)6/h3H2,1-2H3,(H2,6,7)(H,8,9)
ABTGEHTUNPKVOG-UHFFFAOYSA-N
CCOC(=O)N/N=C(/C)\N
C5H11N3O2
CCOC(=O)NN=C(C)N
ethyl N-[(Z)-1-aminoethylideneamino]carbamate
N'-ethanimidoylethoxycarbohydrazide
{"alternativeParents":["CHEMONTID:0000007","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001164","intermediateNodes":["CHEMONTID:0000475"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0001093","substituents":["Carboxylic...
null
null
InChI=1S/C48H45N3/c1-31-13-7-19-37(25-31)43(38-20-8-14-32(2)26-38)46-49-47(44(39-21-9-15-33(3)27-39)40-22-10-16-34(4)28-40)51-48(50-46)45(41-23-11-17-35(5)29-41)42-24-12-18-36(6)30-42/h7-30,43-45H,1-6H3
ABTIGMUERSPSAM-UHFFFAOYSA-N
CC1=CC(=CC=C1)C(C2=CC=CC(=C2)C)C3=NC(=NC(=N3)C(C4=CC=CC(=C4)C)C5=CC=CC(=C5)C)C(C6=CC=CC(=C6)C)C7=CC=CC(=C7)C
C48H45N3
CC1=CC(=CC=C1)C(C2=CC=CC(=C2)C)C3=NC(=NC(=N3)C(C4=CC=CC(=C4)C)C5=CC=CC(=C5)C)C(C6=CC=CC(=C6)C)C7=CC=CC(=C7)C
2,4,6-tris[bis(3-methylphenyl)methyl]-1,3,5-triazine
tris[bis(3-methylphenyl)methyl]-1,3,5-triazine
null
null
null
InChI=1S/C25H17BrN2O3S/c26-15-10-12-16(13-11-15)27-23(30)19-20(24(27)31)25-28(17-8-4-5-9-18(17)32-25)21(19)22(29)14-6-2-1-3-7-14/h1-13,19-21,25H/t19-,20-,21-,25+/m0/s1
ABTPDGBKEKRUID-GEIKANGASA-N
[H][C@]12SC3=CC=CC=C3N1[C@H](C(=O)C1=CC=CC=C1)[C@@]1([H])C(=O)N(C(=O)[C@@]21[H])C1=CC=C(Br)C=C1
C25H17BrN2O3S
null
null
(9R,10S,14S,15S)-15-benzoyl-12-(4-bromophenyl)-8-thia-1,12-diazatetracyclo[7.6.0.0²,⁷.0¹⁰,¹⁴]pentadeca-2,4,6-triene-11,13-dione
null
null
null
InChI=1S/C49H37N3/c1-48(2)37-18-10-8-16-33(37)34-26-24-32(29-39(34)48)31-25-27-42-36(28-31)35-17-9-11-21-41(35)51(42)43-22-13-23-44-45(43)49(3,4)38-19-12-20-40-46(38)52(44)47(50-40)30-14-6-5-7-15-30/h5-29H,1-4H3
ABTSKSZTEOUVAG-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=CC=C(C=C12)C1=CC=C2N(C3=CC=CC=C3C2=C1)C1=C2C(=CC=C1)N1C(=NC3=C1C(=CC=C3)C2(C)C)C1=CC=CC=C1
C49H37N3
null
null
6-[3-(9,9-dimethyl-9H-fluoren-2-yl)-9H-carbazol-9-yl]-8,8-dimethyl-15-phenyl-1,14-diazatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-2,4,6,9,11,13(16),14-heptaene
null
null
null
InChI=1S/C24H15Cl2F2N3O3/c25-16-6-7-18(21(26)9-16)19(10-22(32)33-17-4-2-1-3-5-17)20(12-30)15-8-14(11-29)23(31-13-15)34-24(27)28/h1-9,13,19-20,24H,10H2/t19-,20-/m0/s1
ABTUFVJWLVXMQQ-PMACEKPBSA-N
FC(F)OC1=NC=C(C=C1C#N)[C@H](C#N)[C@@H](CC(=O)OC1=CC=CC=C1)C1=C(Cl)C=C(Cl)C=C1
C24H15Cl2F2N3O3
null
null
phenyl (3R,4R)-4-cyano-4-[5-cyano-6-(difluoromethoxy)pyridin-3-yl]-3-(2,4-dichlorophenyl)butanoate
null
null
null
InChI=1S/2C12H15N3O3.4Br.4Cu/c2*1-4-7-13-10(16)14(8-5-2)12(18)15(9-6-3)11(13)17;;;;;;;;/h2*4-6H,1-3,7-9H2;;;;;;;;/q;;4*-1;4*+1
ABTVEEZQQBYZRO-UHFFFAOYSA-N
C=CCN1C(=O)N(CC=C)C(=O)N(C[CH]2=[CH2][Cu+]223[Br-]4[Cu+]5[Br-]6[Cu+]4[Br-]2[Cu+]62([CH2]=[CH]2CN2C(=O)N(CC=C)C(=O)N(CC=C)C2=O)[Br-]35)C1=O
C24H30Br4Cu4N6O6
null
null
null
null
null
null
InChI=1S/C10H8N2O4S/c11-12-8-5-4-6-7(10(8)13)2-1-3-9(6)17(14,15)16/h1-3H,4-5H2,(H,14,15,16)
ABTWKUUMQVJBHP-UHFFFAOYSA-N
C1CC(=[N+]=[N-])C(=O)C2=C1C(=CC=C2)S(=O)(=O)O
C10H8N2O4S
C1CC(=[N+]=[N-])C(=O)C2=C1C(=CC=C2)S(=O)(=O)O
6-diazo-5-oxo-7,8-dihydronaphthalene-1-sulfonic acid
5-oxo-6-(λ⁵-diazynylidene)-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
null
null
null
InChI=1S/C35H33NO7/c1-2-43-34(42)30(23-24-9-5-3-6-10-24)36-31(37)21-22-35(27-11-7-4-8-12-27,28-17-13-25(14-18-28)32(38)39)29-19-15-26(16-20-29)33(40)41/h3-20,30H,2,21-23H2,1H3,(H,36,37)(H,38,39)(H,40,41)/t30-/m1/s1
ABTWLOSDHWWLQH-SSEXGKCCSA-N
CCOC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)CCC(C1=CC=CC=C1)(C1=CC=C(C=C1)C(O)=O)C1=CC=C(C=C1)C(O)=O
C35H33NO7
null
null
4-[1-(4-carboxyphenyl)-3-{[(2R)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}-1-phenylpropyl]benzoic acid
null
null
null
InChI=1S/C17H7ClF6N2O3/c18-8-3-6(1-2-9(8)19)12-14(16(28)26-25-15(12)27)13-10(20)4-7(5-11(13)21)29-17(22,23)24/h1-5H,(H,25,27)(H,26,28)
ABTZONJMFXIFSR-UHFFFAOYSA-N
FC1=CC(OC(F)(F)F)=CC(F)=C1C1=C(C(=O)NNC1=O)C1=CC(Cl)=C(F)C=C1
C17H7ClF6N2O3
null
null
4-(3-chloro-4-fluorophenyl)-5-[2,6-difluoro-4-(trifluoromethoxy)phenyl]-1,2,3,6-tetrahydropyridazine-3,6-dione
null
null
null
InChI=1S/C28H31Cl2F3N4O4S/c1-17(2)35-16-25-36(42(40,41)24-10-9-20(29)14-21(24)30)15-23(34-11-3-4-12-34)27(39)37(25)22(26(35)38)13-18-5-7-19(8-6-18)28(31,32)33/h5-10,14,17,22-23,25H,3-4,11-13,15-16H2,1-2H3
ABUBDFHBCPGRCD-UHFFFAOYSA-N
CC(C)N1CC2N(CC(N3CCCC3)C(=O)N2C(CC2=CC=C(C=C2)C(F)(F)F)C1=O)[S](=O)(=O)C1=C(Cl)C=C(Cl)C=C1
C28H31Cl2F3N4O4S
CC(C)N1CC2N(CC(N3CCCC3)C(=O)N2C(CC2=CC=C(C=C2)C(F)(F)F)C1=O)S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1
1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrolidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
1-(2,4-dichlorobenzenesulfonyl)-8-(propan-2-yl)-3-(pyrrolidin-1-yl)-6-{[4-(trifluoromethyl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]pyrimidine-4,7-dione
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{"no":1,"jp":1,"ep":1,"ca":1,"us":1}
null
InChI=1S/C16H19N5O/c17-16(18)20-6-5-11(9-20)21-7-4-10-8-19-15(22)12-2-1-3-13(21)14(10)12/h1-3,8,11H,4-7,9H2,(H3,17,18)(H,19,22)
ABUDKKVSDHFLDM-UHFFFAOYSA-N
NC(=N)N1CCC(C1)N1CCC2=CNC(=O)C3=CC=CC1=C23
C16H19N5O
null
null
3-{8-oxo-2,7-diazatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,9,11-tetraen-2-yl}pyrrolidine-1-carboximidamide
null
null
null
InChI=1S/C10H14NO4.C2H4O2/c12-7-6-15-10(9(14)8(7)13)11-4-2-1-3-5-11;1-2(3)4/h1-5,7-10,12-14H,6H2;1H3,(H,3,4)/q+1;/p-1/t7-,8+,9-,10+;/m1./s1
ABUGMZYKGLLTEK-LFVXCSCNSA-M
CC([O-])=O.O[C@@H]1CO[C@@H]([C@H](O)[C@H]1O)[N+]1=CC=CC=C1
C12H17NO6
null
null
1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-1λ⁵-pyridin-1-ylium acetate
null
null
null