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chemical-structure

Dataset card Data Studio Files
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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C22H21NO4S2/c1-16-18-11-5-6-12-19(18)20(15-28(24,25)17-9-3-2-4-10-17)22(16)29(26,27)21-13-7-8-14-23-21/h2-14,16,20,22H,15H2,1H3/t16-,20+,22+/m0/s1
ATIZMBAYKAXQMJ-UVRWXYKHSA-N
C[C@@H]1[C@H]([C@H](C[S](=O)(=O)C2=CC=CC=C2)C2=CC=CC=C12)[S](=O)(=O)C1=CC=CC=N1
C22H21NO4S2
null
null
2-{[(1S,2R,3S)-1-[(benzenesulfonyl)methyl]-3-methyl-2,3-dihydro-1H-inden-2-yl]sulfonyl}pyridine
null
null
null
InChI=1S/C20H15NO7/c1-25-19(23)16-15(12-5-3-4-8-21(12)17(16)20(24)26-2)18(22)11-6-7-13-14(9-11)28-10-27-13/h3-9H,10H2,1-2H3
ATIZVPSHAYCUGA-UHFFFAOYSA-N
COC(=O)C1=C(C(=O)OC)C(C(=O)C2=CC=C3OCOC3=C2)=C2C=CC=CN12
C20H15NO7
COC(=O)C1=C(C(=O)OC)C(C(=O)C2=CC=C3OCOC3=C2)=C2C=CC=CN12
null
2,3-dimethyl 1-(2H-1,3-benzodioxole-5-carbonyl)indolizine-2,3-dicarboxylate
null
null
null
InChI=1S/C18H18N6O/c19-17-20-9-5-16(23-17)24-15-10-13(11-21-14(15)12-22-24)4-8-18(25)6-2-1-3-7-18/h5,9-12,25H,1-3,6-7H2,(H2,19,20,23)
ATJBTGMRHBIEBD-UHFFFAOYSA-N
NC1=NC=CC(=N1)N1N=CC2=NC=C(C=C12)C#CC1(O)CCCCC1
C18H18N6O
null
null
1-{2-[1-(2-aminopyrimidin-4-yl)-1H-pyrazolo[4,3-b]pyridin-6-yl]ethynyl}cyclohexan-1-ol
null
null
null
InChI=1S/C16H24O4/c1-5-7-8-9-10-12-11(6-2)13(15(17)19-3)14(12)16(18)20-4/h6,13-14H,2,5,7-10H2,1,3-4H3/t13-,14+/m0/s1
ATJDCAWDOCBEEZ-DUXBJXIBSA-N
CCCCCCC1=C(C=C)[C@@H]([C@@H]1C(=O)OC)C(=O)OC
C16H24O4
null
null
1,2-dimethyl (1S,2R)-3-ethenyl-4-hexylcyclobut-3-ene-1,2-dicarboxylate
null
null
null
InChI=1S/C26H22N6O4/c27-30-21-22-25(17-14-29-18-11-5-4-10-16(17)18,31(23(21)34)19-12-6-7-13-20(19)33)24(35)32(28)26(22,36)15-8-2-1-3-9-15/h1-14,22,29,33,36H,27-28H2/b30-21+
ATJKEGCZHOZBQK-MWAVMZGNSA-N
C1=CC=C(C=C1)C2(C3/C(=N\N)/C(=O)N(C3(C(=O)N2N)C4=CNC5=CC=CC=C54)C6=CC=CC=C6O)O
C26H22N6O4
C1=CC=C(C=C1)C2(C3C(=NN)C(=O)N(C3(C(=O)N2N)C4=CNC5=CC=CC=C54)C6=CC=CC=C6O)O
(3E)-5-amino-3-hydrazinylidene-4-hydroxy-1-(2-hydroxyphenyl)-6a-(1H-indol-3-yl)-4-phenyl-3aH-pyrrolo[3,4-b]pyrrole-2,6-dione
(3E)-5-amino-3-hydrazinylidene-4-hydroxy-1-(2-hydroxyphenyl)-6a-(1H-indol-3-yl)-4-phenyl-octahydropyrrolo[2,3-c]pyrrole-2,6-dione
null
null
null
InChI=1S/C19H14F6N6OS/c1-3-30(15(32)11-5-10(6-26)7-27-8-11)14-16(33-4-2)31-9-12(18(20,21)22)13(19(23,24)25)28-17(31)29-14/h5,7-9H,3-4H2,1-2H3
ATJPFYSXZNUGBX-UHFFFAOYSA-N
CCSC1=C(N=C2N=C(C(=CN12)C(F)(F)F)C(F)(F)F)N(CC)C(=O)C1=CN=CC(=C1)C#N
C19H14F6N6OS
CCSC1=C(N=C2N=C(C(=CN12)C(F)(F)F)C(F)(F)F)N(CC)C(=O)C1=CN=CC(=C1)C#N
null
5-cyano-N-ethyl-N-[3-(ethylsulfanyl)-6,7-bis(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]pyridine-3-carboxamide
null
null
null
InChI=1S/C28H25N3O2/c1-19-7-6-10-21(15-19)17-25-28(32)31-18-26(22-11-13-23(33-2)14-12-22)29-24(27(31)30-25)16-20-8-4-3-5-9-20/h3-15,18,29H,16-17H2,1-2H3
ATJRHPWIJPRRCW-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1=CN2C(=O)C(CC3=CC(C)=CC=C3)=NC2=C(CC2=CC=CC=C2)N1
C28H25N3O2
null
null
8-benzyl-6-(4-methoxyphenyl)-2-[(3-methylphenyl)methyl]-3H,7H-imidazo[1,2-a]pyrazin-3-one
null
null
null
InChI=1S/C64H6O/c65-4-1-2-63-59-51-43-33-23-15-7-5-6-9-13-11(7)19-27-21(13)31-25-17(9)18-10(6)14-12-8(5)16(15)24-30-20(12)28-22(14)32-26(18)36-35(25)45-39(31)49-41(27)47(37(43)29(19)23)53(59)55(49)61-57(45)58-46(36)40(32)50-42(28)48-38(30)44(34(24)33)52(51)60(63)54(48)56(50)62(58)64(61,63)3-4/h1-3H2
ATJRJBFLNUHWGX-UHFFFAOYSA-N
C1CC23C4=C5C6=C7C8=C9C%10=C%11C%12=C%13C%14=C%10C8=C8C%10=C%15C%16=C%17C(=C%14%10)C%13=C%10C%13=C%12C%12=C%11C%11=C9C6=C6C%11=C9C%12=C%11C%13=C%12C%10=C%17C%10=C%16C%13=C(C2(CC1=O)C1=C%13C%15=C8C7=C51)C1=C%10C%12=C2C%11=C9C(=C64)C3=C21
C64H6O
C1CC23C4=C5C6=C7C8=C9C%10=C%11C%12=C%13C%14=C%10C8=C8C%10=C%15C%16=C%17C(=C%14%10)C%13=C%10C%13=C%12C%12=C%11C%11=C9C6=C6C%11=C9C%12=C%11C%13=C%12C%10=C%17C%10=C%16C%13=C(C2(CC1=O)C1=C%13C%15=C8C7=C51)C1=C%10C%12=C2C%11=C9C(=C64)C3=C21
null
dotriacontacyclo[8.8.45.1⁶,⁹.0²,⁴⁰.0³,¹⁶.0⁴,⁴².0⁵,¹⁵.0⁷,⁴³.0⁸,⁶¹.0¹¹,⁵⁴.0¹²,³⁰.0¹⁴,²⁹.0¹⁷,²⁸.0¹⁸,²⁶.0¹⁹,²⁴.0¹⁹,³⁹.0²⁴,³⁶.0²⁵,³⁴.0²⁷,³².0³¹,⁵³.0³³,⁵².0³⁵,⁵⁰.0³⁷,⁴⁸.0³⁸,⁴⁶.0⁴¹,⁴⁵.0⁴⁴,⁶⁰.0⁴⁷,⁵⁹.0⁴⁹,⁵⁷.0⁵¹,⁵⁶.0⁵⁵,⁶³.0⁵⁸,⁶².0¹³,⁶⁴]tetrahexaconta-1,3(16),4,6(64),7(43),8,10(63),11(54),12,14,17,25(34),26,28,30,32,35,37(48),38(...
{"alternativeParents":["CHEMONTID:0001142","CHEMONTID:0000023","CHEMONTID:0003487","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000518","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic compounds","subclass":"CHEMONTID:0000518","substituents":["Tri...
null
null
InChI=1S/C21H29ClO/c1-14(2)16-8-9-17(12-21(23,13-22)20(4,5)6)18-10-7-15(3)19(18)11-16/h7-11,14,23H,12-13H2,1-6H3
ATJXNOVNVATSEV-UHFFFAOYSA-N
CC(C)C1=CC2=C(C)C=CC2=C(CC(O)(CCl)C(C)(C)C)C=C1
C21H29ClO
CC1=C2C=C(C=CC(=C2C=C1)CC(CCl)(C(C)(C)C)O)C(C)C
1-chloro-3,3-dimethyl-2-[(1-methyl-7-propan-2-ylazulen-4-yl)methyl]butan-2-ol
1-chloro-3,3-dimethyl-2-{[1-methyl-7-(propan-2-yl)azulen-4-yl]methyl}butan-2-ol
null
null
null
InChI=1S/C15H19FN4O5S.Na/c1-10-6-4-7-12(25-9-5-8-16)13(10)26(23,24)18-14(21)20-15(22)19(3)11(2)17-20;/h4,6-7H,5,8-9H2,1-3H3,(H,18,21);
ATKAQLWMRSINMP-UHFFFAOYSA-N
[Na].CN1C(C)=NN(C(=O)N[S](=O)(=O)C2=C(OCCCF)C=CC=C2C)C1=O
C15H19FN4NaO5S
[Na].CN1C(C)=NN(C(=O)NS(=O)(=O)C2=C(OCCCF)C=CC=C2C)C1=O
null
N-[2-(3-fluoropropoxy)-6-methylbenzenesulfonyl]-3,4-dimethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazole-1-carboxamide sodium
null
null
null
InChI=1S/C17H14ClNS/c1-10-5-7-11(8-6-10)15-9-14-17(20-15)12-3-2-4-13(18)16(12)19-14/h2-8,15,19H,9H2,1H3
ATKFMUKJLGMBQN-UHFFFAOYSA-N
CC1=CC=C(C=C1)C1CC2=C(S1)C1=CC=CC(Cl)=C1N2
C17H14ClNS
null
null
5-chloro-2-(4-methylphenyl)-2H,3H,4H-thieno[3,2-b]indole
null
null
null
InChI=1S/2C3H9N.Ga.3H/c2*1-4(2)3;;;;/h2*1-3H3;;;;
ATKFOFJLAAVLOT-UHFFFAOYSA-N
[H-][Ga+3]([H-])([H-])([N](C)(C)C)[N](C)(C)C
C6H21GaN2
null
null
null
null
null
null
InChI=1S/C12H14F3NOS/c1-3-17-9-6-4-8(5-7-9)10(11(18)16-2)12(13,14)15/h4-7,10H,3H2,1-2H3,(H,16,18)/t10-/m0/s1
ATKHGCJZULDSEC-JTQLQIEISA-N
CCOC1=CC=C(C=C1)[C@@H](C(=S)NC)C(F)(F)F
C12H14F3NOS
null
null
(2R)-2-(4-ethoxyphenyl)-3,3,3-trifluoro-N-methylpropanethioamide
null
null
null
InChI=1S/C25H29N3O4/c1-17(19-13-14-19)27(15-18-9-5-4-6-10-18)22(29)16-28-23(30)25(2,26-24(28)31)20-11-7-8-12-21(20)32-3/h4-12,17,19H,13-16H2,1-3H3,(H,26,31)
ATKKAPANKWSUMH-UHFFFAOYSA-N
COC1=C(C=CC=C1)C1(C)NC(=O)N(CC(=O)N(CC2=CC=CC=C2)C(C)C2CC2)C1=O
C25H29N3O4
CC(C1CC1)N(CC2=CC=CC=C2)C(=O)CN3C(=O)C(NC3=O)(C)C4=CC=CC=C4OC
N-benzyl-N-(1-cyclopropylethyl)-2-[4-(2-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
N-benzyl-N-(1-cyclopropylethyl)-2-[4-(2-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
null
null
null
InChI=1S/C18H27N3O2/c1-19(2)12-6-9-17(22)21-15-10-11-16(21)18(23)20(13-15)14-7-4-3-5-8-14/h6-7,9,15-16H,3-5,8,10-13H2,1-2H3/b9-6+
ATKKWCRBVSJPRV-RMKNXTFCSA-N
CN(C)C/C=C/C(=O)N1C2CCC1C(=O)N(C2)C3=CCCCC3
C18H27N3O2
CN(C)CC=CC(=O)N1C2CCC1C(=O)N(C2)C3=CCCCC3
3-(cyclohexen-1-yl)-8-[(E)-4-(dimethylamino)but-2-enoyl]-3,8-diazabicyclo[3.2.1]octan-2-one
3-(cyclohex-1-en-1-yl)-8-[(2E)-4-(dimethylamino)but-2-enoyl]-3,8-diazabicyclo[3.2.1]octan-2-one
null
null
null
InChI=1S/C20H18ClF2N3/c1-3-13(2)14-5-4-6-15(9-14)18(20(22)23)19-16(21)10-25-11-17(19)26-8-7-24-12-26/h4-13H,3H2,1-2H3
ATKMKQYXSDSNMD-UHFFFAOYSA-N
CCC(C)C1=CC=CC(=C1)C(=C(F)F)C1=C(Cl)C=NC=C1N1C=CN=C1
C20H18ClF2N3
null
null
4-{1-[3-(butan-2-yl)phenyl]-2,2-difluoroethenyl}-3-chloro-5-(1H-imidazol-1-yl)pyridine
null
null
null
InChI=1S/C17H14N4O4S/c1-7-5-6-8(2)10-9(7)12-14(20-26-19-12)17(10)11(15(22)24-3)13(18-21-17)16(23)25-4/h5-6H,1-4H3
ATKVSQMTZQFKEM-UHFFFAOYSA-N
COC(=O)C1=C(C(=O)OC)C2(N=N1)C1=NSN=C1C1=C(C)C=CC(C)=C21
C17H14N4O4S
null
null
4',5'-dimethyl 4,7-dimethylspiro[indeno[1,2-c][1,2,5]thiadiazole-8,3'-pyrazole]-4',5'-dicarboxylate
null
null
null
InChI=1S/C14H20N2O5.C13H14N2/c1-2-3-4-5-6-7-8-11-9-12(15(18)19)10-13(14(11)17)16(20)21;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h9-10,17H,2-8H2,1H3;1-8H,9,14-15H2
ATKVTVHOOYHUSD-UHFFFAOYSA-N
NC1=CC=C(CC2=CC=C(N)C=C2)C=C1.CCCCCCCCC1=C(O)C(=CC(=C1)[N](=O)=O)[N](=O)=O
C27H34N4O5
null
null
2,4-dinitro-6-octylphenol; 4-[(4-aminophenyl)methyl]aniline
null
null
null
InChI=1S/C26H22ClF6N3O4S/c1-3-35-13-18(19(37)12-21(35)40-14-25(29,30)24(28)26(31,32)33)22-23(41(38,39)4-2)36-10-9-16(11-20(36)34-22)15-5-7-17(27)8-6-15/h5-13,24H,3-4,14H2,1-2H3
ATKWOJUEAKSXQC-UHFFFAOYSA-N
CCN1C=C(C2=C(N3C=CC(=CC3=N2)C2=CC=C(Cl)C=C2)[S](=O)(=O)CC)C(=O)C=C1OCC(F)(F)C(F)C(F)(F)F
C26H22ClF6N3O4S
null
null
5-[7-(4-chlorophenyl)-3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl]-1-ethyl-2-(2,2,3,4,4,4-hexafluorobutoxy)-1,4-dihydropyridin-4-one
null
null
null
InChI=1S/C22H15F9N6OS3/c1-3-39-18-16(33-19-32-15(5-6-36(18)19)37-7-4-14(34-37)20(23,24)25)35(2)17(38)11-8-12(40-21(26,27)28)10-13(9-11)41-22(29,30)31/h4-10H,3H2,1-2H3
ATKZDFISLJSQLI-UHFFFAOYSA-N
CCSC1=C(N=C2N=C(C=CN12)N1C=CC(=N1)C(F)(F)F)N(C)C(=O)C1=CC(SC(F)(F)F)=CC(SC(F)(F)F)=C1
C22H15F9N6OS3
null
null
N-[3-(ethylsulfanyl)-7-[3-(trifluoromethyl)-1H-pyrazol-1-yl]imidazo[1,2-a]pyrimidin-2-yl]-N-methyl-3,5-bis[(trifluoromethyl)sulfanyl]benzamide
null
null
null
InChI=1S/C16H16Cl3N3.ClH/c17-12-2-1-11(15(19)7-12)8-20-14-5-6-22(10-14)16-4-3-13(18)9-21-16;/h1-4,7,9,14,20H,5-6,8,10H2;1H/t14-;/m0./s1
ATKZPAINWQQXPD-UQKRIMTDSA-N
Cl.ClC1=CC=C(N=C1)N1CC[C@@H](C1)NCC1=C(Cl)C=C(Cl)C=C1
C16H17Cl4N3
C1CN(CC1NCC2=C(C=C(C=C2)Cl)Cl)C3=NC=C(C=C3)Cl.Cl
(3S)-1-(5-chloropyridin-2-yl)-N-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-amine;hydrochloride
(3S)-1-(5-chloropyridin-2-yl)-N-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-amine hydrochloride
null
{"ca":1,"us":1}
null
InChI=1S/C26H26O2/c1-21(25-19-11-12-20-27-25)28-26(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-18,21,25H,19-20H2,1H3
ATLAYCSFFLEHJQ-UHFFFAOYSA-N
CC(OC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C1CC=CCO1
C26H26O2
CC(OC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C1CC=CCO1
null
2-[1-(triphenylmethoxy)ethyl]-3,6-dihydro-2H-pyran
null
null
null
InChI=1S/C25H18ClF2N5/c1-32(22-11-7-20(26)8-12-22)31-25(15-33-17-29-16-30-33)23-13-6-19(14-24(23)28)3-2-18-4-9-21(27)10-5-18/h4-14,16-17H,15H2,1H3
ATLBWMKWUAUEHH-UHFFFAOYSA-N
CN(N=C(CN1C=NC=N1)C1=C(F)C=C(C=C1)C#CC1=CC=C(F)C=C1)C1=CC=C(Cl)C=C1
C25H18ClF2N5
null
null
1-{2-[2-(4-chlorophenyl)-2-methylhydrazin-1-ylidene]-2-{2-fluoro-4-[2-(4-fluorophenyl)ethynyl]phenyl}ethyl}-1H-1,2,4-triazole
null
null
null
InChI=1S/C17H20F4N4O/c1-15(5-6-15)7-8-16(17(19,20)21)9-23-14(25-13(22)26)24-11-4-2-3-10(18)12(11)16/h2-4H,5-9H2,1H3,(H4,22,23,24,25,26)/t16-/m0/s1
ATLGBASJHAAOKZ-INIZCTEOSA-N
CC1(CC[C@@]2(CN=C(NC(N)=O)NC3=CC=CC(F)=C23)C(F)(F)F)CC1
C17H20F4N4O
CC1(CCC2(CN=C(NC(N)=O)NC3=CC=CC(F)=C23)C(F)(F)F)CC1
null
[(5R)-6-fluoro-5-[2-(1-methylcyclopropyl)ethyl]-5-(trifluoromethyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-yl]urea
null
null
null
InChI=1S/C25H27N7O3/c1-30(24(34)16-31-11-3-2-4-12-31)18-7-5-17(6-8-18)13-22(33)21-15-27-29-32(21)19-9-10-20-23(14-19)35-28-25(20)26/h5-10,14-15H,2-4,11-13,16H2,1H3,(H2,26,28)
ATLIJURBUUDSHM-UHFFFAOYSA-N
CN(C(=O)CN1CCCCC1)C1=CC=C(CC(=O)C2=CN=NN2C2=CC=C3C(N)=NOC3=C2)C=C1
C25H27N7O3
null
null
N-(4-{2-[1-(3-amino-1,2-benzoxazol-6-yl)-1H-1,2,3-triazol-5-yl]-2-oxoethyl}phenyl)-N-methyl-2-(piperidin-1-yl)acetamide
null
null
null
InChI=1S/C9H12N2O4S/c12-3-5-6(4-13)16-8(5)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6-,8-/m1/s1
ATLLJJAWPPJCMR-ATRFCDNQSA-N
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@H](S2)CO)CO
C9H12N2O4S
O=c1ccn([C@@H]2S[C@H](CO)[C@H]2CO)c(=O)[nH]1
1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)thietan-2-yl]pyrimidine-2,4-dione
1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)thietan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
{"alternativeParents":["CHEMONTID:0002202","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0000359","CHEMONTID:0000160","CHEMONTID:0003862","CHEMONTID:0004139","CHEMONTID:0000286","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000291","intermediateNodes":[...
null
null
InChI=1S/C13H10ClNO2/c1-17-13(16)12-10(14)7-8-11(15-12)9-5-3-2-4-6-9/h2-8H,1H3
ATLLNDLVXSDROK-UHFFFAOYSA-N
COC(=O)C1=NC(=CC=C1Cl)C1=CC=CC=C1
C13H10ClNO2
null
null
methyl 3-chloro-6-phenylpyridine-2-carboxylate
null
null
null
InChI=1S/C7H14OS/c1-6(2)5(8)7(3,4)9-6/h5,8H,1-4H3
ATLLRVPMSYHCST-UHFFFAOYSA-N
CC1(C(C(S1)(C)C)O)C
C7H14OS
CC1(C(C(S1)(C)C)O)C
2,2,4,4-tetramethylthietan-3-ol
2,2,4,4-tetramethylthietan-3-ol
{"alternativeParents":["CHEMONTID:0001661","CHEMONTID:0003862","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000359","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic heteromonocyclic compounds","substituents":["Thietane","Secondary alcohol","Dialkylthioether","Thioether","Organic o...
{"ca":1,"ep":1,"us":1}
null
InChI=1S/C24H19ClF3N3O/c1-14-2-11-20-16(12-14)13-21(15-3-7-18(25)8-4-15)22(20)30-31-23(32)29-19-9-5-17(6-10-19)24(26,27)28/h2-12,21H,13H2,1H3,(H2,29,31,32)
ATLMFLMRSSIRFR-UHFFFAOYSA-N
CC1=CC=C2C(CC(C2=NNC(=O)NC2=CC=C(C=C2)C(F)(F)F)C2=CC=C(Cl)C=C2)=C1
C24H19ClF3N3O
CC1=CC=C2C(CC(C2=NNC(=O)NC2=CC=C(C=C2)C(F)(F)F)C2=CC=C(Cl)C=C2)=C1
null
3-{[2-(4-chlorophenyl)-5-methyl-2,3-dihydro-1H-inden-1-ylidene]amino}-1-[4-(trifluoromethyl)phenyl]urea
null
null
null
InChI=1S/C26H28N2O6/c29-16-4-6-25(7-5-16)9-11-26(12-10-25)8-3-15-13-17-18(14-20(15)34-26)24(33)28(23(17)32)19-1-2-21(30)27-22(19)31/h13-14,19H,1-12H2,(H,27,30,31)
ATLOEABZFODYOF-UHFFFAOYSA-N
O=C1N(C2CCC(=O)NC2=O)C(=O)C2=C1C=C1CCC3(CCC4(CCC(=O)CC4)CC3)OC1=C2
C26H28N2O6
O=C1N(C2CCC(=O)NC2=O)C(=O)C2=C1C=C1CCC3(CCC4(CCC(=O)CC4)CC3)OC1=C2
null
7''-(2,6-dioxopiperidin-3-yl)-4'',6'',7'',8''-tetrahydro-3''H-dispiro[bis(cyclohexane)-1,1':4',2''-pyrano[2,3-f]isoindole]-4,6'',8''-trione
null
null
null
InChI=1S/C30H27Cl4NO10/c1-30(2,3)45-27(38)35-23(26(36)37)12-16-10-11-24(43-28(39)41-14-17-19(31)6-4-7-20(17)32)25(13-16)44-29(40)42-15-18-21(33)8-5-9-22(18)34/h4-11,13,23H,12,14-15H2,1-3H3,(H,35,38)(H,36,37)/t23-/m0/s1
ATLOQLUGOFBRSW-QHCPKHFHSA-N
CC(C)(C)OC(=O)N[C@@H](CC1=CC(OC(=O)OCC2=C(Cl)C=CC=C2Cl)=C(OC(=O)OCC2=C(Cl)C=CC=C2Cl)C=C1)C(O)=O
C30H27Cl4NO10
CC(C)(C)OC(=O)NC(CC1=CC(OC(=O)OCC2=C(Cl)C=CC=C2Cl)=C(OC(=O)OCC2=C(Cl)C=CC=C2Cl)C=C1)C(O)=O
null
(2S)-3-[3,4-bis({[(2,6-dichlorophenyl)methoxy]carbonyl}oxy)phenyl]-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
null
null
null
InChI=1S/C20H14ClF3N8O4S2/c1-3-38(35,36)19-17(28-13-7-26-12(21)8-31(13)19)32-9-27-16-14(18(32)33)29-15(30(16)2)10-4-11(6-25-5-10)37(34)20(22,23)24/h4-9H,3H2,1-2H3
ATLPUMYTYZZAIN-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=NC(Cl)=CN12)N1C=NC2=C(N=C(N2C)C2=CN=CC(=C2)[S](=O)C(F)(F)F)C1=O
C20H14ClF3N8O4S2
null
null
1-[6-chloro-3-(ethanesulfonyl)imidazo[1,2-a]pyrazin-2-yl]-9-methyl-8-(5-trifluoromethanesulfinylpyridin-3-yl)-6,9-dihydro-1H-purin-6-one
null
null
null
InChI=1S/C12H15N3O3/c1-3-8-6-13-12(16)9-5-4-7(2)11(15(17)18)10(9)14-8/h4-5,8,14H,3,6H2,1-2H3,(H,13,16)
ATLSIEXCDCPHAG-UHFFFAOYSA-N
CCC1CNC(=O)C2=CC=C(C)C(=C2N1)[N](=O)=O
C12H15N3O3
null
null
2-ethyl-8-methyl-9-nitro-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-5-one
null
null
null
InChI=1S/C21H16F7N3OS2/c1-2-33-15-10-13-6-4-3-5-12(13)9-14(15)30-8-7-16-29-17(11-31(16)18(30)32)34-21(27,28)19(22,23)20(24,25)26/h3-6,9-11H,2,7-8H2,1H3
ATLUTWSNAMCZST-UHFFFAOYSA-N
CCSC1=CC2=C(C=CC=C2)C=C1N1CCC2=NC(SC(F)(F)C(F)(F)C(F)(F)F)=CN2C1=O
C21H16F7N3OS2
null
null
6-[3-(ethylsulfanyl)naphthalen-2-yl]-2-[(1,1,2,2,3,3,3-heptafluoropropyl)sulfanyl]-5H,6H,7H,8H-imidazo[1,2-c]pyrimidin-5-one
null
null
null
InChI=1S/C31H43FN2O6/c1-39-26-13-9-23(10-14-26)29(36)7-3-2-4-8-30(37)33-28(22-34-19-17-25(35)21-34)31(38)24-11-15-27(16-12-24)40-20-6-5-18-32/h9-16,25,28,31,35,38H,2-8,17-22H2,1H3,(H,33,37)/t25-,28+,31+/m0/s1
ATLVVECJSPXSOT-BOBPPRSMSA-N
COC1=CC=C(C=C1)C(=O)CCCCCC(=O)N[C@H](CN1CC[C@H](O)C1)[C@H](O)C1=CC=C(OCCCCF)C=C1
C31H43FN2O6
COC1=CC=C(C=C1)C(=O)CCCCCC(=O)NC(CN2CCC(C2)O)C(C3=CC=C(C=C3)OCCCCF)O
N-[(1R,2R)-1-[4-(4-fluorobutoxy)phenyl]-1-hydroxy-3-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-7-(4-methoxyphenyl)-7-oxoheptanamide
N-[(1R,2R)-1-[4-(4-fluorobutoxy)phenyl]-1-hydroxy-3-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-7-(4-methoxyphenyl)-7-oxoheptanamide
{"intermediateNodes":["CHEMONTID:0000118","CHEMONTID:0003670","CHEMONTID:0004296"],"alternativeParents":["CHEMONTID:0000350","CHEMONTID:0000138","CHEMONTID:0003671","CHEMONTID:0000321","CHEMONTID:0004113","CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0003899","CHEMONTID:0003449","CHEMONTID:0001096","CHEMONTID:0001...
{"ep":1,"us":14}
null
InChI=1S/C20H17F3IN5O4S/c1-11(12-6-7-17(33-20(21,22)23)18-13(12)8-9-34(18)31)25-32-10-14-15(24)4-3-5-16(14)29-19(30)28(2)26-27-29/h3-7H,8-10H2,1-2H3
ATLXHGDUJSQLFH-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CON=C(C)C2=C3CC[S](=O)C3=C(OC(F)(F)F)C=C2)C(I)=CC=C1
C20H17F3IN5O4S
null
null
1-(3-iodo-2-{[({1-[1-oxo-7-(trifluoromethoxy)-2,3-dihydro-1λ⁴-benzothiophen-4-yl]ethylidene}amino)oxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H23FN4OS/c1-12(2)25-10-8-18(24-25)16-6-5-15(11-17(16)21)7-9-22-20(26)19-13(3)23-14(4)27-19/h5-6,8,10-12H,7,9H2,1-4H3,(H,22,26)
ATLZSQRCWFNZFR-UHFFFAOYSA-N
CC(C)N1C=CC(=N1)C1=C(F)C=C(CCNC(=O)C2=C(C)N=C(C)S2)C=C1
C20H23FN4OS
null
null
N-(2-{3-fluoro-4-[1-(propan-2-yl)-1H-pyrazol-3-yl]phenyl}ethyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C57H64F6N10O9S2/c1-31(2)19-42(52(79)69-44(24-35-27-65-41-12-7-6-11-39(35)41)50(77)66-26-34-20-36(56(58,59)60)25-37(21-34)57(61,62)63)70-54(81)47-13-8-18-73(47)55(82)46-30-84-83-29-45(71-49(76)40(64)22-33-14-16-38(74)17-15-33)51(78)67-28-48(75)68-43(53(80)72-46)23-32-9-4-3-5-10-32/h3-7,9-12,14-17,20-21,25,27,31...
ATLZVWRXMUZKNV-KMWMRXANSA-N
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CSSC[C@@H](NC(=O)[C@@H](N)CC2=CC=C(O)C=C2)C(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N1)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)NCC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
C57H64F6N10O9S2
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
(2S)-1-[(4S,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]-N-[(2S)-1-[[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
(2S)-2-{[(2S)-1-[(4S,7S,13S)-13-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-7-benzyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-({[3,5-bis(trifluoromethyl)phenyl]methyl}carbamoyl)-2-(1H-indol-3-yl)ethyl]-4-methylpentanamide
{"alternativeParents":["CHEMONTID:0001995","CHEMONTID:0004319","CHEMONTID:0004321","CHEMONTID:0004329","CHEMONTID:0004322","CHEMONTID:0001189","CHEMONTID:0000064","CHEMONTID:0000183","CHEMONTID:0002309","CHEMONTID:0004551","CHEMONTID:0004196","CHEMONTID:0000188","CHEMONTID:0002256","CHEMONTID:0003023","CHEMONTID:000464...
null
null
InChI=1S/C16H16O3/c1-2-3-4-9-14(17)13-10-15(18)11-7-5-6-8-12(11)16(13)19/h4-10,18-19H,2-3H2,1H3/b9-4+
ATMBGSJAQSSLOC-RUDMXATFSA-N
CCC\C=C\C(=O)C1=C(O)C2=C(C=CC=C2)C(O)=C1
C16H16O3
CCCC=CC(=O)C1=C(O)C2=C(C=CC=C2)C(O)=C1
null
(2E)-1-(1,4-dihydroxynaphthalen-2-yl)hex-2-en-1-one
null
null
null
InChI=1S/C10H18O4/c1-4-5-6-7-8(11)9(13-2)10(12)14-3/h9H,4-7H2,1-3H3
ATMBXQJQYKWGTH-UHFFFAOYSA-N
CCCCCC(=O)C(OC)C(=O)OC
C10H18O4
CCCCCC(=O)C(C(=O)OC)OC
methyl 2-methoxy-3-oxooctanoate
methyl 2-methoxy-3-oxooctanoate
null
null
null
InChI=1S/C23H27NOS2/c1-17-9-12-22(21(15-17)25-3)26-14-13-23(24-20-7-5-4-6-8-20)27-16-18(2)19-10-11-19/h4-9,12-15,18-19H,10-11,16H2,1-3H3/b14-13+,24-23?
ATMGBPNYBSIEHI-NWMSGYJMSA-N
COC1=C(S\C=C\C(SCC(C)C2CC2)=NC2=CC=CC=C2)C=CC(C)=C1
C23H27NOS2
null
null
(2E)-1-[(2-cyclopropylpropyl)sulfanyl]-3-[(2-methoxy-4-methylphenyl)sulfanyl]-N-phenylprop-2-en-1-imine
null
null
null
InChI=1S/C42H44FN5O5/c1-25(49)37-15-17-40(46-45-37)53-32-12-7-28(8-13-32)42(2,3)27-5-10-31(11-6-27)52-33-21-30(22-33)47-18-19-48-29(24-47)9-4-26-20-35(36(43)23-38(26)48)34-14-16-39(50)44-41(34)51/h5-8,10-13,15,17,20,23,29-30,33-34H,4,9,14,16,18-19,21-22,24H2,1-3H3,(H,44,50,51)/t29?,30-,33-,34?
ATMIDOZEJLFJCN-RTVFBFILSA-N
[H]C12CCC3=CC(C4CCC(=O)NC4=O)=C(F)C=C3N1CCN(C2)[C@H]1C[C@@H](C1)OC1=CC=C(C=C1)C(C)(C)C1=CC=C(OC2=CC=C(N=N2)C(C)=O)C=C1
C42H44FN5O5
[H]C12CCC3=CC(C4CCC(=O)NC4=O)=C(F)C=C3N1CCN(C2)C1CC(C1)OC1=CC=C(C=C1)C(C)(C)C1=CC=C(OC2=CC=C(N=N2)C(C)=O)C=C1
null
3-{9-fluoro-3-[(1r,3r)-3-[4-(2-{4-[(6-acetylpyridazin-3-yl)oxy]phenyl}propan-2-yl)phenoxy]cyclobutyl]-1H,2H,3H,4H,4aH,5H,6H-pyrazino[1,2-a]quinolin-8-yl}piperidine-2,6-dione
null
null
null
InChI=1S/C33H33FN8O/c1-41(2)20-21-13-24(19-35-18-21)22-5-6-29-28(16-22)31(40-39-29)33-37-30-27(7-8-36-32(30)38-33)23-14-25(34)17-26(15-23)43-12-11-42-9-3-4-10-42/h5-8,13-19H,3-4,9-12,20H2,1-2H3,(H,39,40)(H,36,37,38)
ATMJOXVCWXBYSE-UHFFFAOYSA-N
CN(C)CC1=CC(=CN=C1)C2=CC3=C(C=C2)NN=C3C4=NC5=NC=CC(=C5N4)C6=CC(=CC(=C6)F)OCCN7CCCC7
C33H33FN8O
CN(C)CC1=CC(=CN=C1)C2=CC3=C(C=C2)NN=C3C4=NC5=NC=CC(=C5N4)C6=CC(=CC(=C6)F)OCCN7CCCC7
1-[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-yl]-N,N-dimethylmethanamine
({5-[3-(7-{3-fluoro-5-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-yl}methyl)dimethylamine
null
{"wo":1}
null
InChI=1S/C44H71N13O15S/c1-21(2)16-28(39(67)54-29(17-24-10-7-6-8-11-24)40(68)55-30(43(71)72)19-32(46)60)53-37(65)27(13-15-73-5)52-42(70)34(23(4)59)57-38(66)26(12-9-14-49-44(47)48)51-41(69)31(20-58)56-35(63)22(3)50-36(64)25(45)18-33(61)62/h6-8,10-11,21-23,25-31,34,58-59H,9,12-20,45H2,1-5H3,(H2,46,60)(H,50,64)(H,51,69)(H,...
ATMKJNBUYWOBGD-OMSBXSHDSA-N
CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(O)=O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(N)=O)C(O)=O
C44H71N13O15S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]propanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]-3-hydroxybutanamido]-4-(methylsulfanyl)butanamido]-4-methylpentanamido]-3-phenylpropanamido]-3-carbamoylpropanoic acid
null
null
null
InChI=1S/C24H21NO4/c1-5-10-25-14-18(23(27)21-11-15(2)16(3)12-22(21)26)13-20(24(25)28)17-6-8-19(29-4)9-7-17/h1,6-9,11-14,26H,10H2,2-4H3
ATMQETDROWENEF-UHFFFAOYSA-N
CC1=CC(=C(C=C1C)O)C(=O)C2=CN(C(=O)C(=C2)C3=CC=C(C=C3)OC)CC#C
C24H21NO4
CC1=CC(=C(C=C1C)O)C(=O)C2=CN(C(=O)C(=C2)C3=CC=C(C=C3)OC)CC#C
5-(2-hydroxy-4,5-dimethylbenzoyl)-3-(4-methoxyphenyl)-1-prop-2-ynylpyridin-2-one
5-(2-hydroxy-4,5-dimethylbenzoyl)-3-(4-methoxyphenyl)-1-(prop-2-yn-1-yl)-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C16H14BrNO3S/c1-3-16(2,19)14-6-4-5-7-15(14)18-22(20,21)13-10-8-12(17)9-11-13/h1,4-11,18-19H,2H3
ATMWDVZCUCLEQF-UHFFFAOYSA-N
CC(O)(C#C)C1=C(N[S](=O)(=O)C2=CC=C(Br)C=C2)C=CC=C1
C16H14BrNO3S
null
null
4-bromo-N-[2-(2-hydroxybut-3-yn-2-yl)phenyl]benzene-1-sulfonamide
null
null
null
InChI=1S/C12H18N6O6.Be/c19-7-1-13-8(20)2-15-10(22)4-17-12(24)6-18-11(23)5-16-9(21)3-14-7;/h1-6H2,(H,13,20)(H,14,19)(H,15,22)(H,16,21)(H,17,24)(H,18,23);/q;+2
ATMXVCZYGVBFOO-UHFFFAOYSA-N
C1NC2=[O][Be++]3456[O]=C1NCC(NCC(NCC(NCC(NC2)=[O]3)=[O]4)=[O]5)=[O]6
C12H18BeN6O6
null
null
17λ³,19λ³,22λ³,23λ³,24λ³,25λ³-hexaoxa-2,5,8,11,14,21-hexaaza-18-beryllahexacyclo[14.3.2.1⁴,¹⁸.1⁷,¹⁸.1¹⁰,¹⁸.1¹³,¹⁸]pentacosa-1(19),4(25),7(24),10(23),13(22),16-hexaene-18,18-bis(ylium)
null
null
null
InChI=1S/C22H28N6O5/c1-6-17(21(27-32-7-2)18-13-20(30-4)24-15-23-18)26-25-14-16-11-9-10-12-19(16)28(33-8-3)22(29)31-5/h9-15H,6-8H2,1-5H3/b25-14+,26-17+,27-21-
ATMXVPBGGUHYST-FQOOJWNXSA-N
CCO\N=C(\C(\CC)=N\N=C\C1=C(C=CC=C1)N(OCC)C(=O)OC)/C1=NC=NC(OC)=C1
C22H28N6O5
CCON=C(C(CC)=NN=CC1=C(C=CC=C1)N(OCC)C(=O)OC)C1=NC=NC(OC)=C1
null
methyl N-ethoxy-N-{2-[(1E)-[(E)-2-[(1E)-1-(ethoxyimino)-1-(6-methoxypyrimidin-4-yl)butan-2-ylidene]hydrazin-1-ylidene]methyl]phenyl}carbamate
null
null
null
InChI=1S/C12H18N2O3S/c1-10(2)9-13-12(17-3)14-18(15,16)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,13,14)
ATMZMBRMJQGSFZ-UHFFFAOYSA-N
COC(N[S](=O)(=O)C1=CC=CC=C1)=NCC(C)C
C12H18N2O3S
null
null
N-(benzenesulfonyl)-N'-(2-methylpropyl)methoxymethanimidamide
null
null
null
InChI=1S/C109H167N27O31/c1-11-61(10)90(106(164)131-77(47-62-21-13-12-14-22-62)99(157)124-71(25-19-43-116-109(113)114)91(149)122-70(24-16-18-42-111)95(153)134-89(60(8)9)108(166)167)135-101(159)79(50-65-51-115-56-119-65)120-83(141)53-118-105(163)88(59(6)7)133-100(158)78(49-64-29-33-67(140)34-30-64)129-92(150)69(23-15-17-...
ATNABRFMJIYOSS-CVWUEKCJSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(O)=O)C(C)C)C(=O)N[C@@H](CC1=CC=CC=...
C109H167N27O31
null
null
(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}pentyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}methyl)carbam...
null
null
null
InChI=1S/C20H18Cl2N2O3/c1-11-9-13(27-8-7-25)10-12(2)16(11)18-17(19(21)23-24-20(18)22)14-5-3-4-6-15(14)26/h3-6,9-10,25-26H,7-8H2,1-2H3
ATNBGJLHZCVLSY-UHFFFAOYSA-N
CC1=CC(OCCO)=CC(C)=C1C1=C(Cl)N=NC(Cl)=C1C1=C(O)C=CC=C1
C20H18Cl2N2O3
null
null
2-{3,6-dichloro-5-[4-(2-hydroxyethoxy)-2,6-dimethylphenyl]pyridazin-4-yl}phenol
null
null
null
InChI=1S/C23H19ClF2N4O3S/c1-29-23(31)30(28-27-29)18-9-6-10-19(33-22(25)26)16(18)13-34-21-12-17(24)15(11-20(21)32-2)14-7-4-3-5-8-14/h3-12,22H,13H2,1-2H3
ATNKZRUSXSHYBT-UHFFFAOYSA-N
COC1=C(SCC2=C(C=CC=C2OC(F)F)N2N=NN(C)C2=O)C=C(Cl)C(=C1)C1=CC=CC=C1
C23H19ClF2N4O3S
null
null
1-{2-[({2-chloro-5-methoxy-[1,1'-biphenyl]-4-yl}sulfanyl)methyl]-3-(difluoromethoxy)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H33N7O7/c28-21(35)15-34(20(22(36)33-39)11-3-4-14-30-25(29)38)24(37)27(12-6-13-27)23-31-32-26(41-23)40-16-18-9-5-8-17-7-1-2-10-19(17)18/h1-2,5,7-10,20,39H,3-4,6,11-16H2,(H2,28,35)(H,33,36)(H3,29,30,38)/t20-/m1/s1
ATNLJPFVLFBOBR-HXUWFJFHSA-N
NC(=O)CN([C@H](CCCCNC(N)=O)C(=O)NO)C(=O)C1(CCC1)C1=NN=C(OCC2=CC=CC3=C2C=CC=C3)O1
C27H33N7O7
NC(=O)CN(C(CCCCNC(N)=O)C(=O)NO)C(=O)C1(CCC1)C1=NN=C(OCC2=CC=CC3=C2C=CC=C3)O1
null
(2R)-6-(carbamoylamino)-2-[N-(carbamoylmethyl)-1-(1-{5-[(naphthalen-1-yl)methoxy]-1,3,4-oxadiazol-2-yl}cyclobutyl)formamido]-N-hydroxyhexanamide
null
null
null
InChI=1S/C154H234N44O43S/c1-23-78(13)120(148(235)180-97(43-46-116(210)211)132(219)196-122(83(18)199)146(233)167-65-113(207)178-102(52-88-35-28-25-29-36-88)135(222)185-106(56-92-60-160-70-170-92)137(224)186-108(58-94-62-162-72-172-94)142(229)193-119(77(11)12)145(232)166-64-111(205)176-96(42-45-110(155)204)130(217)173-80...
ATNMBKRPAPBXCY-CIDZZAGISA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)[C@@...
C154H234N44O43S
null
null
(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S,3R)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S,3R)-2-{2-[(2S,3R)-2-[(2S,3R)-2-{2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]propanamido]acetamido}-3-hydroxybutanamido]-...
null
null
null
InChI=1S/C40H47N3O6/c1-3-5-6-7-8-9-10-11-12-17-27-49-39(46)29-22-24-30(25-23-29)41-38(45)34-28-36(31-18-13-14-19-32(31)37(34)44)43-42-35-21-16-15-20-33(35)40(47)48-26-4-2/h13-16,18-25,28,44H,3-12,17,26-27H2,1-2H3,(H,41,45)
ATNYYICMHYSMMT-UHFFFAOYSA-N
CCCCCCCCCCCCOC(=O)C1=CC=C(NC(=O)C2=C(O)C3=C(C=CC=C3)C(=C2)N=NC2=C(C=CC=C2)C(=O)OCCC)C=C1
C40H47N3O6
null
null
dodecyl 4-(1-hydroxy-4-{2-[2-(propoxycarbonyl)phenyl]diazen-1-yl}naphthalene-2-amido)benzoate
null
null
null
InChI=1S/C22H17ClF3N7O2/c1-11-7-18(16(22(24,25)26)8-14(11)19-20(23)29-12(2)28-19)35-10-15-13(9-27)5-4-6-17(15)33-21(34)32(3)30-31-33/h4-8H,10H2,1-3H3,(H,28,29)
ATOBPLTXNFHNJG-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C3=C(Cl)N=C(C)N3)C(C)=C2)C(F)(F)F)C(=CC=C1)C#N
C22H17ClF3N7O2
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C3=C(Cl)N=C(C)N3)C(C)=C2)C(F)(F)F)C(=CC=C1)C#N
null
2-{[4-(4-chloro-2-methyl-1H-imidazol-5-yl)-5-methyl-2-(trifluoromethyl)phenoxy]methyl}-3-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)benzonitrile
null
null
null
InChI=1S/C28H26F4N4O3/c1-35-24-13-18(27(37)38)6-8-23(24)33-25(35)15-36-11-9-17(10-12-36)22-3-2-4-26(34-22)39-16-19-5-7-20(14-21(19)29)28(30,31)32/h2-8,13-14,17H,9-12,15-16H2,1H3,(H,37,38)
ATOJGDNDFRZGIY-UHFFFAOYSA-N
CN1C2=C(C=CC(=C2)C(=O)O)N=C1CN3CCC(CC3)C4=NC(=CC=C4)OCC5=C(C=C(C=C5)C(F)(F)F)F
C28H26F4N4O3
CN1C2=C(C=CC(=C2)C(=O)O)N=C1CN3CCC(CC3)C4=NC(=CC=C4)OCC5=C(C=C(C=C5)C(F)(F)F)F
2-[[4-[6-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyridin-2-yl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid
2-{[4-(6-{[2-fluoro-4-(trifluoromethyl)phenyl]methoxy}pyridin-2-yl)piperidin-1-yl]methyl}-1-methyl-1H-1,3-benzodiazole-6-carboxylic acid
null
null
null
InChI=1S/C128H210N8O2Si/c1-9-17-25-33-41-49-57-65-73-81-89-105-97-113-114(98-106(105)90-82-74-66-58-50-42-34-26-18-10-2)122-130-124-117-101-109(93-85-77-69-61-53-45-37-29-21-13-5)110(94-86-78-70-62-54-46-38-30-22-14-6)102-118(117)126-132-128-120-104-112(96-88-80-72-64-56-48-40-32-24-16-8)111(95-87-79-71-63-55-47-39-31-...
ATOJUJDJPKZFMQ-UHFFFAOYSA-N
CCCCCCCCCCCCC1=CC2=C3N=C4C5=CC(CCCCCCCCCCCC)=C(CCCCCCCCCCCC)C=C5C5=[N]4[Si+4]46([OH-])([OH-])[N-]7C(=N5)C5=CC(CCCCCCCCCCCC)=C(CCCCCCCCCCCC)C=C5C7=NC5=[N]4C(=NC([N-]36)=C2C=C1CCCCCCCCCCCC)C1=CC(CCCCCCCCCCCC)=C(CCCCCCCCCCCC)C=C51
C128H210N8O2Si
null
null
null
null
null
null
InChI=1S/C29H36BrN3O/c30-23-13-12-22-11-10-21-6-1-2-7-24(21)25(26(22)20-23)8-5-16-32-18-14-29(15-19-32)28(34)31-27-9-3-4-17-33(27)29/h1-2,6-7,12-13,20,25,27H,3-5,8-11,14-19H2,(H,31,34)
ATOKUWBKCPBTDD-UHFFFAOYSA-N
BrC1=CC=C2CCC3=CC=CC=C3C(CCCN3CCC4(CC3)N3CCCCC3NC4=O)C2=C1
C29H36BrN3O
null
null
1'-(3-{5-bromotricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}propyl)-hexahydro-1H-spiro[imidazo[1,2-a]pyridine-3,4'-piperidin]-2-one
null
null
null
InChI=1S/C21H27NO5S/c1-3-21-11-10-17-16-7-5-15(27-28(25,26)22-13(2)23)12-14(16)4-6-18(17)19(21)8-9-20(21)24/h5,7,12,17-19H,3-4,6,8-11H2,1-2H3,(H,22,23)/t17-,18-,19+,21+/m1/s1
ATOKVBQSDMXGQW-BNDYYXHWSA-N
CC[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)NC(=O)C
C21H27NO5S
CCC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)NC(=O)C
[(8R,9S,13S,14S)-13-ethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N-acetylsulfamate
1-[({[(3aS,3bR,9bS,11aS)-11a-ethyl-1-oxo-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}sulfonyl)amino]ethan-1-one
{"alternativeParents":["CHEMONTID:0003558","CHEMONTID:0000025","CHEMONTID:0000048","CHEMONTID:0000403","CHEMONTID:0003922","CHEMONTID:0000118","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001466","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C47H48N8O6S2/c1-26(2)38(52-46(58)60-3)44(56)55-21-9-13-37(55)43-49-33-19-18-30(22-34(33)50-43)32-25-63-40-31(24-62-41(32)40)27-14-16-28(17-15-27)35-23-48-42(51-35)36-12-8-20-54(36)45(57)39(53-47(59)61-4)29-10-6-5-7-11-29/h5-7,10-11,14-19,22-26,36-39H,8-9,12-13,20-21H2,1-4H3,(H,48,51)(H,49,50)(H,52,58)(H,53,59)...
ATOLIHZIXHZSBA-BTSKBWHGSA-N
CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC3=C(N2)C=C(C=C3)C4=CSC5=C4SC=C5C6=CC=C(C=C6)C7=CN=C(N7)[C@@H]8CCCN8C(=O)[C@@H](C9=CC=CC=C9)NC(=O)OC)NC(=O)OC
C47H48N8O6S2
CC(C)C(C(=O)N1CCCC1C2=NC3=C(N2)C=C(C=C3)C4=CSC5=C4SC=C5C6=CC=C(C=C6)C7=CN=C(N7)C8CCCN8C(=O)C(C9=CC=CC=C9)NC(=O)OC)NC(=O)OC
methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
methyl N-[(1R)-2-[(2S)-2-{5-[4-(6-{2-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-1,3-benzodiazol-6-yl}thieno[3,2-b]thiophen-3-yl)phenyl]-1H-imidazol-2-yl}pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
null
{"wo":1,"us":1}
SAMATASVIR
InChI=1S/C15H17NO/c1-9-3-5-12-11(7-9)15-13(16-12)6-4-10(2)8-14(15)17/h3,5,7,10,16H,4,6,8H2,1-2H3
ATOVNIGZELOXPQ-UHFFFAOYSA-N
CC1CCC2=C(C3=CC(C)=CC=C3N2)C(=O)C1
C15H17NO
null
null
2,8-dimethyl-5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-10-one
null
null
null
InChI=1S/C18H20N2O5.ClH/c1-19(13-18(21)22)12-11-17(14-5-3-2-4-6-14)25-16-9-7-15(8-10-16)20(23)24;/h2-10,17H,11-13H2,1H3,(H,21,22);1H
ATOXHVVNHZJZLC-UHFFFAOYSA-N
Cl.CN(CCC(OC1=CC=C(C=C1)[N](=O)=O)C1=CC=CC=C1)CC(O)=O
C18H21ClN2O5
null
null
2-{methyl[3-(4-nitrophenoxy)-3-phenylpropyl]amino}acetic acid hydrochloride
null
null
null
InChI=1S/C31H39N5O4S/c1-5-18-41(38,39)36-13-12-23-6-7-24(20-28(23)36)27-19-25(21-33-29(27)32)22-8-10-26(11-9-22)34-14-16-35(17-15-34)30(37)40-31(2,3)4/h6-11,19-21H,5,12-18H2,1-4H3,(H2,32,33)
ATOZMOVGIMACDD-UHFFFAOYSA-N
CCC[S](=O)(=O)N1CCC2=CC=C(C=C12)C1=C(N)N=CC(=C1)C1=CC=C(C=C1)N1CCN(CC1)C(=O)OC(C)(C)C
C31H39N5O4S
null
null
tert-butyl 4-(4-{6-amino-5-[1-(propane-1-sulfonyl)-2,3-dihydro-1H-indol-6-yl]pyridin-3-yl}phenyl)piperazine-1-carboxylate
null
null
null
InChI=1S/C23H13F4N5O/c24-17-8-14(9-18(25)21(17)32-12-13(10-28)11-30-32)15-4-1-2-6-19(15)31-23(33)20-16(22(26)27)5-3-7-29-20/h1-9,11-12,22H,(H,31,33)
ATOZQZDWODZDTG-UHFFFAOYSA-N
FC(F)C1=C(N=CC=C1)C(=O)NC1=C(C=CC=C1)C1=CC(F)=C(N2C=C(C=N2)C#N)C(F)=C1
C23H13F4N5O
FC(F)C1=C(N=CC=C1)C(=O)NC1=C(C=CC=C1)C1=CC(F)=C(N2C=C(C=N2)C#N)C(F)=C1
null
N-[4'-(4-cyano-1H-pyrazol-1-yl)-3',5'-difluoro-[1,1'-biphenyl]-2-yl]-3-(difluoromethyl)pyridine-2-carboxamide
null
null
null
InChI=1S/C11H17NO3S/c1-3-16(14,15)10-6-4-9(5-7-10)11(12)8(2)13/h4-8,11,13H,3,12H2,1-2H3/t8-,11-/m1/s1
ATPCVRPRXZDQGC-LDYMZIIASA-N
CCS(=O)(=O)C1=CC=C(C=C1)[C@@H]([C@@H](C)O)N
C11H17NO3S
CCS(=O)(=O)C1=CC=C(C=C1)C(C(C)O)N
(1S,2R)-1-amino-1-(4-ethylsulfonylphenyl)propan-2-ol
(1S,2R)-1-amino-1-[4-(ethanesulfonyl)phenyl]propan-2-ol
null
{"us":1}
null
InChI=1S/C27H36F3N7O4S/c1-4-42(40,41)37-14-12-36(13-15-37)25(39)18-8-10-19(11-9-18)33-26-31-16-21(27(28,29)30)23(35-26)34-22-7-5-6-20(22)24(38)32-17(2)3/h8-11,16-17,20,22H,4-7,12-15H2,1-3H3,(H,32,38)(H2,31,33,34,35)/t20-,22+/m0/s1
ATPFLWCWFIAXSE-HJWBXKIQSA-N
CC[S](=O)(=O)N1CCN(CC1)C(=O)C1=CC=C(NC2=NC=C(C(N[C@@H]3CCC[C@@H]3C(=O)NC(C)C)=N2)C(F)(F)F)C=C1
C27H36F3N7O4S
CCS(=O)(=O)N1CCN(CC1)C(=O)C1=CC=C(NC2=NC=C(C(NC3CCCC3C(=O)NC(C)C)=N2)C(F)(F)F)C=C1
(1S,2R)-2-[[2-[4-(4-ethylsulfonylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
(1S,2R)-2-{[2-({4-[4-(ethanesulfonyl)piperazine-1-carbonyl]phenyl}amino)-5-(trifluoromethyl)pyrimidin-4-yl]amino}-N-(propan-2-yl)cyclopentane-1-carboxamide
{"alternativeParents":["CHEMONTID:0000178","CHEMONTID:0000284","CHEMONTID:0000321","CHEMONTID:0001262","CHEMONTID:0002458","CHEMONTID:0000189","CHEMONTID:0001585","CHEMONTID:0004439","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0001157","CHEMONTID:0001664","CHEMONTID:0002452","CHEMONTID:0001663","CHEMONTID:000413...
{"us":3,"wo":1}
null
InChI=1S/C23H12BrF5O3/c24-15-7-3-6-13-14(15)9-11(21(13)30)8-10-4-1-2-5-12(10)23(31)32-22-19(28)17(26)16(25)18(27)20(22)29/h1-7,11H,8-9H2
ATPFXZVOQLMXOI-UHFFFAOYSA-N
FC1=C(F)C(F)=C(OC(=O)C2=C(CC3CC4=C(Br)C=CC=C4C3=O)C=CC=C2)C(F)=C1F
C23H12BrF5O3
null
null
2,3,4,5,6-pentafluorophenyl 2-[(4-bromo-1-oxo-2,3-dihydro-1H-inden-2-yl)methyl]benzoate
null
null
null
InChI=1S/C17H14N2S/c1-19-15-10-6-5-9-14(15)16(17(19)20-12-11-18)13-7-3-2-4-8-13/h2-10H,12H2,1H3
ATPGJEYOXNTJOY-UHFFFAOYSA-N
CN1C2=CC=CC=C2C(=C1SCC#N)C3=CC=CC=C3
C17H14N2S
CN1C2=CC=CC=C2C(=C1SCC#N)C3=CC=CC=C3
2-(1-methyl-3-phenylindol-2-yl)sulfanylacetonitrile
2-[(1-methyl-3-phenyl-1H-indol-2-yl)sulfanyl]acetonitrile
{"alternativeParents":["CHEMONTID:0004197","CHEMONTID:0002497","CHEMONTID:0003863","CHEMONTID:0002809","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0003260","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002334","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C19H17Cl2FN2O2/c1-2-5-26-19(25)8-15(13-6-14(22)11-24-10-13)16(9-23)12-3-4-17(20)18(21)7-12/h3-4,6-7,10-11,15-16H,2,5,8H2,1H3/t15-,16+/m0/s1
ATPKJVWXKAIAPC-JKSUJKDBSA-N
CCCOC(=O)C[C@H]([C@H](C#N)C1=CC(Cl)=C(Cl)C=C1)C1=CN=CC(F)=C1
C19H17Cl2FN2O2
null
null
propyl (3R,4S)-4-cyano-4-(3,4-dichlorophenyl)-3-(5-fluoropyridin-3-yl)butanoate
null
null
null
InChI=1S/C11H12N4S/c12-9-6-10(15-11(13)14-9)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H4,12,13,14,15)
ATPMWVFWJFZLJM-UHFFFAOYSA-N
C1=CC=C(C=C1)CSC2=NC(=NC(=C2)N)N
C11H12N4S
C1=CC=C(C=C1)CSC2=NC(=NC(=C2)N)N
6-benzylsulfanylpyrimidine-2,4-diamine
6-(benzylsulfanyl)pyrimidine-2,4-diamine
{"alternativeParents":["CHEMONTID:0001262","CHEMONTID:0003863","CHEMONTID:0003886","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0003260","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0004557","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004631","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C17H14F5NO2S/c1-10-7-23-8-13(26-2)14(10)15(9-24-15)11-3-5-12(6-4-11)25-17(21,22)16(18,19)20/h3-8H,9H2,1-2H3
ATPPHCHOPHBGIJ-UHFFFAOYSA-N
CSC1=CN=CC(C)=C1C1(CO1)C1=CC=C(OC(F)(F)C(F)(F)F)C=C1
C17H14F5NO2S
null
null
3-methyl-5-(methylsulfanyl)-4-{2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]oxiran-2-yl}pyridine
null
null
null
InChI=1S/C16H19F3O2/c1-5-11-6-8-12(9-7-11)13(10-16(17,18)19)21-14(20)15(2,3)4/h6-10H,5H2,1-4H3/b13-10-
ATPQVGIMGWWPGR-RAXLEYEMSA-N
CCC1=CC=C(C=C1)C(\OC(=O)C(C)(C)C)=C\C(F)(F)F
C16H19F3O2
null
null
(1Z)-1-(4-ethylphenyl)-3,3,3-trifluoroprop-1-en-1-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C22H17Cl2F6N3O3/c23-13-6-12(7-14(24)8-13)20(22(28,29)30)10-33(19(35)36-20)15-3-4-16(21(25,26)27)17(9-15)31-32-18(34)5-11-1-2-11/h3-4,6-9,11,31H,1-2,5,10H2,(H,32,34)
ATPWSWWKAXIBFU-UHFFFAOYSA-N
FC(F)(F)C1=C(NNC(=O)CC2CC2)C=C(C=C1)N1CC(OC1=O)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F
C22H17Cl2F6N3O3
null
null
2-cyclopropyl-N'-{5-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl}acetohydrazide
null
null
null
InChI=1S/C23H34N4O5/c1-6-31-19(28)7-11-24-18-15-25-21-17(20(18)30-5)10-14-27(21)16-8-12-26(13-9-16)22(29)32-23(2,3)4/h10,14-16,24H,6-9,11-13H2,1-5H3
ATPZAEKGWURGOF-UHFFFAOYSA-N
CCOC(=O)CCNC1=CN=C2N(C=CC2=C1OC)C1CCN(CC1)C(=O)OC(C)(C)C
C23H34N4O5
CCOC(=O)CCNC1=CN=C2N(C=CC2=C1OC)C1CCN(CC1)C(=O)OC(C)(C)C
tert-butyl 4-[5-[(3-ethoxy-3-oxopropyl)amino]-4-methoxypyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate
tert-butyl 4-{5-[(3-ethoxy-3-oxopropyl)amino]-4-methoxy-1H-pyrrolo[2,3-b]pyridin-1-yl}piperidine-1-carboxylate
null
null
null
InChI=1S/C22H20O3/c1-17-12-13-20(22(23)25-16-19-10-6-3-7-11-19)21(14-17)24-15-18-8-4-2-5-9-18/h2-14H,15-16H2,1H3
ATQBRRIYNGRJEI-UHFFFAOYSA-N
CC1=CC(=C(C=C1)C(=O)OCC2=CC=CC=C2)OCC3=CC=CC=C3
C22H20O3
CC1=CC(=C(C=C1)C(=O)OCC2=CC=CC=C2)OCC3=CC=CC=C3
benzyl 4-methyl-2-phenylmethoxybenzoate
benzyl 2-(benzyloxy)-4-methylbenzoate
{"alternativeParents":["CHEMONTID:0001097","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000321","CHEMONTID:0001091","CHEMONTID:0000128","CHEMONTID:0001238","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001350","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
{"cn":1,"ep":2,"fi":2,"no":1,"tw":1,"us":1,"wo":1}
null
InChI=1S/C8H7ClN6/c9-8-3-6(4-12-14-10)1-2-7(8)5-13-15-11/h1-3H,4-5H2
ATQDDYMRVWSXHT-UHFFFAOYSA-N
ClC1=C(CN=[N+]=[N-])C=CC(CN=[N+]=[N-])=C1
C8H7ClN6
null
null
1,4-bis(azidomethyl)-2-chlorobenzene
null
null
null
InChI=1S/C24H23ClN6O4/c1-14-5-4-6-19(31-24(32)30(2)28-29-31)18(14)13-34-23(33-3)27-26-22(15-7-8-15)21-11-16-9-10-17(25)12-20(16)35-21/h4-6,9-12,15H,7-8,13H2,1-3H3
ATQFFLOLWSLXIJ-UHFFFAOYSA-N
COC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(C1CC1)C1=CC2=CC=C(Cl)C=C2O1
C24H23ClN6O4
null
null
1-{2-[({2-[(6-chloro-1-benzofuran-2-yl)(cyclopropyl)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/C59H88N14O17/c1-34(49(79)66-39(19-9-11-25-60)57(87)73-28-14-22-46(73)56(86)68-41(59(89)90)23-24-48(77)78)64-47(76)31-63-52(82)42(29-36-15-5-3-6-16-36)70-54(84)44(33-75)71-53(83)43(30-37-17-7-4-8-18-37)69-50(80)35(2)65-55(85)45-21-13-27-72(45)58(88)40(20-10-12-26-61)67-51(81)38(62)32-74/h3-8,15-18,34-35,38-46,7...
ATQGHKCILXNYPX-ZETTVKDGSA-N
C[C@H](NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(O)=O
C59H88N14O17
null
null
(2S)-2-{[(2S)-1-[(2S)-6-amino-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-6-amino-2-[(2S)-2-amino-3-hydroxypropanamido]hexanoyl]pyrrolidin-2-yl]formamido}propanamido]-3-phenylpropanamido]-3-hydroxypropanamido]-3-phenylpropanamido]acetamido}propanamido]hexanoyl]pyrrolidin-2-yl]formamido}pentanedioic acid
null
null
null
InChI=1S/C12H17NSi/c1-5-10-8-12(14(2,3)4)7-6-11(10)9-13/h6-8H,5H2,1-4H3
ATQIJPHUWWRQTE-UHFFFAOYSA-N
CCC1=C(C=CC(=C1)[Si](C)(C)C)C#N
C12H17NSi
null
null
2-ethyl-4-(trimethylsilyl)benzonitrile
null
null
null
InChI=1S/C26H26Cl2N8O2/c1-4-34(2)15-23(37)35(3)17-6-8-22(20(28)13-17)31-26(38)25-32-24(16-9-11-30-12-10-16)33-36(25)18-5-7-19(27)21(29)14-18/h5-14H,4,15,29H2,1-3H3,(H,31,38)
ATQIUVHVCUHOAO-UHFFFAOYSA-N
CCN(C)CC(=O)N(C)C1=CC(Cl)=C(NC(=O)C2=NC(=NN2C2=CC(N)=C(Cl)C=C2)C2=CC=NC=C2)C=C1
C26H26Cl2N8O2
null
null
1-(3-amino-4-chlorophenyl)-N-(2-chloro-4-{2-[ethyl(methyl)amino]-N-methylacetamido}phenyl)-3-(pyridin-4-yl)-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C21H13F6N7O4S/c1-33-19(35)34(32-31-33)15-3-2-4-16(38-21(25,26)27)13(15)8-36-18-30-14(9-39-18)12-7-29-6-11(5-28)17(12)37-10-20(22,23)24/h2-4,6-7,9H,8,10H2,1H3
ATQMZDNVTWPUND-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(=CS2)C2=CN=CC(C#N)=C2OCC(F)(F)F)C(OC(F)(F)F)=CC=C1
C21H13F6N7O4S
null
null
5-(2-{[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)-6-(trifluoromethoxy)phenyl]methoxy}-1,3-thiazol-4-yl)-4-(2,2,2-trifluoroethoxy)pyridine-3-carbonitrile
null
null
null
InChI=1S/C23H33NO2/c1-5-7-8-9-10-11-12-13-14-20-21(6-2)24-22(19-15-16-19)17(3)23(20)26-18(4)25/h19H,5-7,10-16H2,1-4H3
ATQNATBCRCAOKF-UHFFFAOYSA-N
CCCC#CCCCCCC1=C(OC(C)=O)C(C)=C(N=C1CC)C1CC1
C23H33NO2
null
null
2-cyclopropyl-5-(dec-6-yn-1-yl)-6-ethyl-3-methylpyridin-4-yl acetate
null
null
null
InChI=1S/C20H23N3O4.ClH/c24-17-9-8-16(20(27)22(17)13-12-21-10-4-1-5-11-21)23-18(25)14-6-2-3-7-15(14)19(23)26;/h2-3,6-7,16H,1,4-5,8-13H2;1H
ATQVXQDLACEYBW-UHFFFAOYSA-N
Cl.O=C1N(C2CCC(=O)N(CCN3CCCCC3)C2=O)C(=O)C2=CC=CC=C12
C20H24ClN3O4
null
null
2-{2,6-dioxo-1-[2-(piperidin-1-yl)ethyl]piperidin-3-yl}-2,3-dihydro-1H-isoindole-1,3-dione hydrochloride
null
null
null
InChI=1S/C39H25N5S2/c1-4-10-26(11-5-1)44-35-20-29(45-27-12-6-2-7-13-27)16-18-31(35)39(33-22-40-24-42-37(33)38-34(39)23-41-25-43-38)32-19-17-30(21-36(32)44)46-28-14-8-3-9-15-28/h1-25H
ATRAPZYUTMKQHG-UHFFFAOYSA-N
C1=CC=C(C=C1)N2C3=C(C=CC(=C3)SC4=CC=CC=C4)C5(C6=C2C=C(C=C6)SC7=CC=CC=C7)C8=CN=CN=C8C9=NC=NC=C59
C39H25N5S2
C1=CC=C(C=C1)N2C3=C(C=CC(=C3)SC4=CC=CC=C4)C5(C6=C2C=C(C=C6)SC7=CC=CC=C7)C8=CN=CN=C8C9=NC=NC=C59
10'-phenyl-3',6'-bis(phenylsulfanyl)spiro[3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-8,9'-acridine]
10-phenyl-3,6-bis(phenylsulfanyl)-10H-3',5',11',13'-tetraazaspiro[acridine-9,8'-tricyclo[7.4.0.0²,⁷]tridecane]-1'(13'),2',4',6',9',11'-hexaene
null
null
null
InChI=1S/C46H30N4/c1-5-15-31(16-6-1)42-37-23-13-14-24-38(37)43(32-17-7-2-8-18-32)40-29-35(25-27-39(40)42)41-28-26-36(30-47-41)46-49-44(33-19-9-3-10-20-33)48-45(50-46)34-21-11-4-12-22-34/h1-30H
ATRBGRFJMMFGBK-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=C(N=C1)C1=CC2=C(C=C1)C(C1=CC=CC=C1)=C1C=CC=CC1=C2C1=CC=CC=C1
C46H30N4
null
null
2-[6-(9,10-diphenylanthracen-2-yl)pyridin-3-yl]-4,6-diphenyl-1,3,5-triazine
null
null
null
InChI=1S/C11H18Cl2N4S/c1-8-6-11(2,3)4-5-17(7-8)18-15-9(12)14-10(13)16-18/h8H,4-7H2,1-3H3
ATRFLTGKTJXRRD-UHFFFAOYSA-N
CC1CN(CCC(C)(C)C1)[S]1=NC(Cl)=NC(Cl)=N1
C11H18Cl2N4S
null
null
1-(3,5-dichloro-1λ⁴,2,4,6-thiatriazin-1-yl)-3,5,5-trimethylazepane
null
null
null
InChI=1S/C63H37N7/c1-3-19-42(20-4-1)60-66-61(43-21-5-2-6-22-43)68-63(67-60)70-54-37-44(29-32-49(54)50-33-27-41-18-10-14-26-48(41)59(50)70)57-51-34-28-40-17-9-13-25-47(40)58(51)65-62(64-57)69-52-35-30-38-15-7-11-23-45(38)55(52)56-46-24-12-8-16-39(46)31-36-53(56)69/h1-37H
ATRJANMLTOCQTR-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=NC(=NC(=N1)N1C2=CC(=CC=C2C2=CC=C3C=CC=CC3=C12)C1=NC(=NC2=C3C=CC=CC3=CC=C12)N1C2=C(C3=C1C=CC1=CC=CC=C31)C1=CC=CC=C1C=C2)C1=CC=CC=C1
C63H37N7
null
null
12-{4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-11H-benzo[a]carbazol-9-yl]benzo[h]quinazolin-2-yl}-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
null
null
null
InChI=1S/C34H38N8O10S2/c1-34(2,32(50)51)52-39-24(21-14-54-33(35)37-21)27(45)38-25-29(47)41-26(31(48)49)17(13-53-30(25)41)12-42(3)18-4-5-19(42)7-15(6-18)11-40-28(46)20-9-23(44)22(43)8-16(20)10-36-40/h8-10,14-15,18-19,25,30H,4-7,11-13H2,1-3H3,(H6-,35,36,37,38,39,43,44,45,46,48,49,50,51)/t15?,18-,19+,25-,30-,42?/m1/s1
ATRKBERWOGCKNP-QZNDMQMOSA-N
[H][C@]12SCC(C[N+]3(C)[C@@]4([H])CC[C@]3([H])CC(CN3N=CC5=CC(O)=C(O)C=C5C3=O)C4)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C(O)=O)\C1=CSC(N)=N1)C([O-])=O
C34H38N8O10S2
[H]C12SCC(C[N+]3(C)C4([H])CCC3([H])CC(CN3N=CC5=CC(O)=C(O)C=C5C3=O)C4)=C(N1C(=O)C2NC(=O)C(=NOC(C)(C)C(O)=O)C1=CSC(N)=N1)C([O-])=O
null
(1R,5S)-8-{[(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetamido]-2-carboxylato-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-3-[(6,7-dihydroxy-1-oxo-1,2-dihydrophthalazin-2-yl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-8-ium
null
null
null
InChI=1S/C23H24O3/c24-17-8-5-14(6-9-17)20-12-16-11-15-7-10-23(25)26-22(15)13-21(16)19-4-2-1-3-18(19)20/h5-6,8-9,11,13,18-20,24H,1-4,7,10,12H2/t18-,19+,20-/m0/s1
ATRLGUBLJZWCHK-ZTNWLKKQSA-N
[H][C@]12CCCC[C@@]1([H])C1=CC3=C(CCC(=O)O3)C=C1C[C@H]2C1=CC=C(O)C=C1
C23H24O3
[H]C12CCCCC1([H])C1=CC3=C(CCC(=O)O3)C=C1CC2C1=CC=C(O)C=C1
(4aR,5R,12bR)-5-(4-hydroxyphenyl)-1,2,3,4,4a,5,6,8,9,12b-decahydronaphtho[2,1-g]chromen-10-one
(7R,7aR,11aR)-7-(4-hydroxyphenyl)-3,4,6,7,7a,8,9,10,11,11a-decahydro-2H-1-oxatetraphen-2-one
{"alternativeParents":["CHEMONTID:0000025","CHEMONTID:0001640","CHEMONTID:0002642","CHEMONTID:0000048","CHEMONTID:0003410","CHEMONTID:0004646","CHEMONTID:0000086","CHEMONTID:0002279","CHEMONTID:0000050","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
{"us":2}
null
InChI=1S/C17H20Cl2N4O/c1-10(2)11(3)14-15(17(19)23-22-16(14)18)13-6-5-12(9-21-13)24-8-7-20-4/h5-6,9,20H,7-8H2,1-4H3
ATRNHEAZRLPNFQ-UHFFFAOYSA-N
CNCCOC1=CC=C(N=C1)C1=C(Cl)N=NC(Cl)=C1C(C)=C(C)C
C17H20Cl2N4O
null
null
[2-({6-[3,6-dichloro-5-(3-methylbut-2-en-2-yl)pyridazin-4-yl]pyridin-3-yl}oxy)ethyl](methyl)amine
null
null
null
InChI=1S/C21H10Cl2F5N5O/c22-12-9-33(32-19(12)23)10-7-13(24)16(14(25)8-10)11-3-1-2-4-15(11)31-20(34)17-18(21(26,27)28)30-6-5-29-17/h1-9H,(H,31,34)
ATRQUXLHXKVAIZ-UHFFFAOYSA-N
FC1=CC(=CC(F)=C1C1=C(NC(=O)C2=NC=CN=C2C(F)(F)F)C=CC=C1)N1C=C(Cl)C(Cl)=N1
C21H10Cl2F5N5O
null
null
N-[4'-(3,4-dichloro-1H-pyrazol-1-yl)-2',6'-difluoro-[1,1'-biphenyl]-2-yl]-3-(trifluoromethyl)pyrazine-2-carboxamide
null
null
null
InChI=1S/C35H30BrClN2O4/c1-23-17-26(37)18-28(36)32(23)33-34(43-21-24-11-5-2-6-12-24)30-20-38(31(40)22-42-27-15-9-4-10-16-27)29(19-39(30)35(33)41)25-13-7-3-8-14-25/h2-18,29-30H,19-22H2,1H3
ATRQVNITNQNUEY-UHFFFAOYSA-N
CC1=CC(Cl)=CC(Br)=C1C1=C(OCC2=CC=CC=C2)C2CN(C(CN2C1=O)C1=CC=CC=C1)C(=O)COC1=CC=CC=C1
C35H30BrClN2O4
null
null
8-(benzyloxy)-7-(2-bromo-4-chloro-6-methylphenyl)-2-(2-phenoxyacetyl)-3-phenyl-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-6-one
null
null
null
InChI=1S/C25H28ClN5O/c26-21-5-1-17(2-6-21)13-18-10-12-31(15-18)16-20-14-24(20)29-25(32)28-22-7-3-19(4-8-22)23-9-11-27-30-23/h1-9,11,18,20,24H,10,12-16H2,(H,27,30)(H2,28,29,32)/t18?,20-,24-/m1/s1
ATRVLWWAOCMNOX-YIDNPFNZSA-N
ClC1=CC=C(CC2CCN(C[C@H]3C[C@H]3NC(=O)NC3=CC=C(C=C3)C3=NNC=C3)C2)C=C1
C25H28ClN5O
null
null
3-[(1R,2R)-2-({3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl}methyl)cyclopropyl]-1-[4-(1H-pyrazol-3-yl)phenyl]urea
null
null
null
InChI=1S/C76H118N20O19S/c1-40(2)34-46(77)62(102)86-49(28-33-116-9)65(105)91-53(38-58(100)101)72(112)95-31-18-26-54(95)69(109)92-59(41(3)4)71(111)90-50(35-44-20-12-10-13-21-44)63(103)84-39-56(97)85-51(36-45-22-14-11-15-23-45)67(107)89-52(37-57(98)99)68(108)88-47(24-16-29-82-75(78)79)64(104)87-48(25-17-30-83-76(80)81)66(...
ATSAPJLJQSQIOW-SWDLJSSOSA-N
CSCC[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(O)=O
C76H118N20O19S
null
null
(3S)-3-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-4-(methylsulfanyl)butanamido]-4-[(2S)-2-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-{[(2S)-1-[(2S)-2-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl}butyl]carbamoyl}butyl]carba...
null
null
null
InChI=1S/C42H63N5O2.C3H4O4.Co/c1-40(2,3)32-23-29(15-12-19-46-21-14-22-47-20-13-18-43-39(46)47)37(48)30(24-32)27-44-35-16-10-11-17-36(35)45-28-31-25-33(41(4,5)6)26-34(38(31)49)42(7,8)9;4-2(5)1-3(6)7;/h23-28,35-36,48-49H,10-22H2,1-9H3;1H2,(H,4,5)(H,6,7);/q;;+3/p-3/t35-,36-;;/m0../s1
ATSGYQGGEQDXAD-VXCGTLSGSA-K
[H+].[H][C@]12CCCC[C@]1([H])[N]1=CC3=CC(=CC(=C3[O-][Co+3]1134[O-]C(=O)CC(=O)[O-]1)C(C)(C)C)C(C)(C)C.CC(C)(C)C1=CC(CCCN5CCCN6CCCN=C56)=C([O-]3)C(=C1)C=[N]24 |r,wU:2.0,wD:7.7,c:13,15,61,t:9,11,40,54,57,64,(10.81,,;9.53,11.56,;10.25,12.79,;11.02,14.12,;10.3,15.46,;8.75,15.51,;7.97,14.24,;8.69,12.85,;8.69,14.28,;7.91,11.52...
C45H64CoN5O6
null
null
null
null
null
null
InChI=1S/C17H15BrClNO2S/c18-9-14(21)20-17-15(11-6-2-4-8-13(11)23-17)16(22)10-5-1-3-7-12(10)19/h1,3,5,7H,2,4,6,8-9H2,(H,20,21)
ATSLDZPWLLJUCO-UHFFFAOYSA-N
ClC1=C(C=CC=C1)C(=O)C1=C(NC(=O)CBr)SC2=C1CCCC2
C17H15BrClNO2S
null
null
2-bromo-N-[3-(2-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
null
null
null
InChI=1S/C20H17F6N5O2/c1-11-9-13(31-15(4-6-30-31)33-20(24,25)26)10-12(2)14(11)3-5-29-18(32)16-17(19(21,22)23)28-8-7-27-16/h4,6-10H,3,5H2,1-2H3,(H,29,32)
ATSMARMAHOMIGT-UHFFFAOYSA-N
CC1=CC(=CC(C)=C1CCNC(=O)C1=NC=CN=C1C(F)(F)F)N1N=CC=C1OC(F)(F)F
C20H17F6N5O2
null
null
N-(2-{2,6-dimethyl-4-[5-(trifluoromethoxy)-1H-pyrazol-1-yl]phenyl}ethyl)-3-(trifluoromethyl)pyrazine-2-carboxamide
null
null
null
InChI=1S/C20H30FN3O4/c1-4-9-22-17(12-15-7-6-8-16(21)11-15)18(25)13-24(19(26)14-28-3)23(10-5-2)20(22)27/h6-8,11,17-18,25H,4-5,9-10,12-14H2,1-3H3/t17-,18-/m1/s1
ATSMDQOKWITEJR-QZTJIDSGSA-N
CCCN1[C@H](CC2=CC(F)=CC=C2)[C@H](O)CN(N(CCC)C1=O)C(=O)COC
C20H30FN3O4
null
null
(5R,6R)-5-[(3-fluorophenyl)methyl]-6-hydroxy-1-(2-methoxyacetyl)-2,4-dipropyl-1,2,4-triazepan-3-one
null
null
null
InChI=1S/C16H14ClNOS/c1-20-16-9-5-12(17)10-14(16)15(19)8-4-11-2-6-13(18)7-3-11/h2-10H,18H2,1H3
ATSNOUHAYUTIGH-UHFFFAOYSA-N
CSC1=C(C=C(Cl)C=C1)C(=O)C=CC1=CC=C(N)C=C1
C16H14ClNOS
null
null
3-(4-aminophenyl)-1-[5-chloro-2-(methylsulfanyl)phenyl]prop-2-en-1-one
null
null
null