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chemical-structure

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inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C25H34N2O4/c1-6-26(7-2)10-11-27-9-8-16-14-22(30-4)25(31-5)24-18-15-21(29-3)20(28)13-17(18)12-19(27)23(16)24/h13-15,19,28H,6-12H2,1-5H3/t19-/m0/s1
ATLLDTDBJDEQLB-IBGZPJMESA-N
[H][C@@]12CC3=CC(O)=C(OC)C=C3C3=C(OC)C(OC)=CC(CCN1CCN(CC)CC)=C23
C25H34N2O4
[H]C12CC3=CC(O)=C(OC)C=C3C3=C(OC)C(OC)=CC(CCN1CCN(CC)CC)=C23
null
(9S)-10-[2-(diethylamino)ethyl]-4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,13(17),14-hexaen-5-ol
null
null
null
InChI=1S/C15H21N7O2/c1-9(14(23)21-10-5-3-2-4-6-10)20-15(24)22-13-11-12(17-7-16-11)18-8-19-13/h7-10H,2-6H2,1H3,(H,21,23)(H3,16,17,18,19,20,22,24)/t9-/m0/s1
ATLSEQDIUCRPKN-VIFPVBQESA-N
C[C@H](NC(=O)NC1=C2NC=NC2=NC=N1)C(=O)NC1CCCCC1
C15H21N7O2
CC(NC(=O)NC1=C2NC=NC2=NC=N1)C(=O)NC1CCCCC1
null
(2S)-N-cyclohexyl-2-{[(7H-purin-6-yl)carbamoyl]amino}propanamide
null
null
null
InChI=1S/C18H20N2O3S/c1-3-12-20(15-9-5-4-6-10-15)18(22)23-16-11-7-8-14(13-16)19-17(21)24-2/h4-11,13H,3,12H2,1-2H3,(H,19,21)
ATLUQJRASALALS-UHFFFAOYSA-N
CCCN(C(=O)OC1=CC(NC(=O)SC)=CC=C1)C1=CC=CC=C1
C18H20N2O3S
CCCN(C1=CC=CC=C1)C(=O)OC2=CC=CC(=C2)NC(=O)SC
[3-(methylsulfanylcarbonylamino)phenyl] N-phenyl-N-propylcarbamate
3-{[(methylsulfanyl)carbonyl]amino}phenyl N-phenyl-N-propylcarbamate
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0001162","CHEMONTID:0001368","CHEMONTID:0003260","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0004714","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic co...
{"us":1}
null
InChI=1S/C18H17N3O/c22-18(13-21-15-19-14-20-21,17-9-5-2-6-10-17)12-11-16-7-3-1-4-8-16/h1-12,14-15,22H,13H2/b12-11+
ATLYCSBVNKIIIG-VAWYXSNFSA-N
OC(CN1C=NC=N1)(\C=C\C1=CC=CC=C1)C1=CC=CC=C1
C18H17N3O
null
null
(3E)-2,4-diphenyl-1-(1H-1,2,4-triazol-1-yl)but-3-en-2-ol
null
null
null
InChI=1S/C15H14F2N4S/c1-9-8-21(15(2,3)14-18-4-5-22-14)20-12(9)13-11(17)6-10(16)7-19-13/h4-8H,1-3H3
ATLYTPKYAHSCCP-UHFFFAOYSA-N
CC1=CN(N=C1C1=C(F)C=C(F)C=N1)C(C)(C)C1=NC=CS1
C15H14F2N4S
null
null
3,5-difluoro-2-{4-methyl-1-[2-(1,3-thiazol-2-yl)propan-2-yl]-1H-pyrazol-3-yl}pyridine
null
null
null
InChI=1S/C19H20FN3O2S/c1-3-8-23(4-2)19-22-17-12(9-13(20)11-16(17)26-19)10-14-6-5-7-15(21-14)18(24)25/h5-7,9,11H,3-4,8,10H2,1-2H3,(H,24,25)
ATLZOQATBXORCZ-UHFFFAOYSA-N
CCCN(CC)C1=NC2=C(C=C(C=C2S1)F)CC3=NC(=CC=C3)C(=O)O
C19H20FN3O2S
CCCN(CC)C1=NC2=C(C=C(C=C2S1)F)CC3=NC(=CC=C3)C(=O)O
6-[[2-[ethyl(propyl)amino]-6-fluoro-1,3-benzothiazol-4-yl]methyl]pyridine-2-carboxylic acid
6-({2-[ethyl(propyl)amino]-6-fluoro-1,3-benzothiazol-4-yl}methyl)pyridine-2-carboxylic acid
null
null
null
InChI=1S/C11H22N2O/c1-6-8(2)9-7-13(10(14)12-9)11(3,4)5/h8-9H,6-7H2,1-5H3,(H,12,14)/t8-,9+/m0/s1
ATMAWNDXIHZFSM-DTWKUNHWSA-N
[H][C@@]1(CN(C(=O)N1)C(C)(C)C)[C@@H](C)CC
C11H22N2O
null
null
(4S)-4-[(2S)-butan-2-yl]-1-tert-butylimidazolidin-2-one
null
null
null
InChI=1S/C28H51BN2O3Si/c1-22(2)35(23(3)4,24(5)6)32-20-19-30-15-17-31(18-16-30)21-25-11-13-26(14-12-25)29-33-27(7,8)28(9,10)34-29/h11-14,22-24H,15-21H2,1-10H3
ATMCDCNQTMNZEC-UHFFFAOYSA-N
CC(C)[Si](OCCN1CCN(CC2=CC=C(C=C2)B2OC(C)(C)C(C)(C)O2)CC1)(C(C)C)C(C)C
C28H51BN2O3Si
CC(C)[Si](OCCN1CCN(CC2=CC=C(C=C2)B2OC(C)(C)C(C)(C)O2)CC1)(C(C)C)C(C)C
null
1-{[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-4-(2-{[tris(propan-2-yl)silyl]oxy}ethyl)piperazine
null
null
null
InChI=1S/C17H26N2O3/c1-17(2,3)22-12-10-16(21)18-11-9-15(20)19-13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,18,21)(H,19,20)
ATMCVBIMDIWZEN-UHFFFAOYSA-N
CC(C)(C)OCCC(=O)NCCC(=O)NCC1=CC=CC=C1
C17H26N2O3
null
null
N-[2-(benzylcarbamoyl)ethyl]-3-(tert-butoxy)propanamide
null
null
null
InChI=1S/C14H24O3/c1-4-5-6-7-10(15)8-9-11-12(13(16)17)14(11,2)3/h8-12,15H,4-7H2,1-3H3,(H,16,17)/b9-8+/t10-,11-,12+/m1/s1
ATMGWGMLSIVIBY-CQCZFXSSSA-N
CCCCC[C@@H](O)\C=C\[C@@H]1[C@@H](C(O)=O)C1(C)C
C14H24O3
CCCCCC(O)C=CC1C(C(O)=O)C1(C)C
null
(1R,3R)-3-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
null
null
null
InChI=1S/C17H18F3N3O3/c1-4-13-10(7-22-26-13)15(24)11-6-21-14(5-9(2)3)23(17(11)25)8-12(18)16(19)20/h6-7,9H,4-5,8H2,1-3H3
ATMKMQVTTVBAOU-UHFFFAOYSA-N
CCC1=C(C=NO1)C(=O)C1=CN=C(CC(C)C)N(CC(F)=C(F)F)C1=O
C17H18F3N3O3
null
null
5-(5-ethyl-1,2-oxazole-4-carbonyl)-2-(2-methylpropyl)-3-(2,3,3-trifluoroprop-2-en-1-yl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C12H14O3/c1-6-5-12(2)4-3-7(6)8-9(12)11(14)15-10(8)13/h5,7-9H,3-4H2,1-2H3
ATMOPBPYXNDHMN-UHFFFAOYSA-N
CC1=CC2(C)CCC1C1C2C(=O)OC1=O
C12H14O3
CC1=CC2(C)CCC1C1C2C(=O)OC1=O
null
1,8-dimethyl-4-oxatricyclo[5.2.2.0²,⁶]undec-8-ene-3,5-dione
null
null
null
InChI=1S/C61H43BN2Si/c1-65(46-30-15-6-16-31-46)55-40-20-38-53-58(55)62-57-51(63(53)60-47(42-22-7-2-8-23-42)32-17-33-48(60)43-24-9-3-10-25-43)36-19-37-52(57)64(54-39-21-41-56(65)59(54)62)61-49(44-26-11-4-12-27-44)34-18-35-50(61)45-28-13-5-14-29-45/h2-41H,1H3
ATMQDALRVIBQKD-UHFFFAOYSA-N
B12C3=C4C=CC=C3N(C5=C1C(=CC=C5)[Si](C6=CC=CC(=C26)N4C7=C(C=CC=C7C8=CC=CC=C8)C9=CC=CC=C9)(C)C1=CC=CC=C1)C1=C(C=CC=C1C1=CC=CC=C1)C1=CC=CC=C1
C61H43BN2Si
B12C3=C4C=CC=C3N(C5=C1C(=CC=C5)[Si](C6=CC=CC(=C26)N4C7=C(C=CC=C7C8=CC=CC=C8)C9=CC=CC=C9)(C)C1=CC=CC=C1)C1=C(C=CC=C1C1=CC=CC=C1)C1=CC=CC=C1
8,14-bis(2,6-diphenylphenyl)-22-methyl-22-phenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
22-methyl-22-phenyl-8,14-bis({3-phenyl-[1,1'-biphenyl]-2-yl})-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.1³,¹⁹.0²,⁷.0⁹,²¹.0¹⁵,²⁰]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
null
null
null
InChI=1S/C19H14BrF4N7O2/c1-10-6-17(26-30(10)16-8-11(19(22,23)24)7-15(21)25-16)33-9-12-13(20)4-3-5-14(12)31-18(32)29(2)27-28-31/h3-8H,9H2,1-2H3
ATMSUIAGXAINON-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C(C)=C2)C2=CC(=CC(F)=N2)C(F)(F)F)C(Br)=CC=C1
C19H14BrF4N7O2
null
null
1-{3-bromo-2-[({1-[6-fluoro-4-(trifluoromethyl)pyridin-2-yl]-5-methyl-1H-pyrazol-3-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C29H34Cl2N6O3/c1-5-7-8-14-36-28(19-12-13-19)26(31)27(32-36)20-15-18(3)25(16-22(20)30)40-17-21-23(10-9-11-24(21)39-6-2)37-29(38)35(4)33-34-37/h9-11,15-16,19H,5-8,12-14,17H2,1-4H3
ATMVOIZYJFSMEJ-UHFFFAOYSA-N
CCCCCN1N=C(C(Cl)=C1C1CC1)C1=C(Cl)C=C(OCC2=C(C=CC=C2OCC)N2N=NN(C)C2=O)C(C)=C1
C29H34Cl2N6O3
null
null
1-(2-{[5-chloro-4-(4-chloro-5-cyclopropyl-1-pentyl-1H-pyrazol-3-yl)-2-methylphenoxy]methyl}-3-ethoxyphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C13H8BrClN4O3S2/c1-24(20,21)8-4-17-13(18-5-8)22-10-2-7(15)3-16-12(10)11-9(14)6-23-19-11/h2-6H,1H3
ATMZUZDRWRLKDS-UHFFFAOYSA-N
C[S](=O)(=O)C1=CN=C(OC2=C(N=CC(Cl)=C2)C2=NSC=C2Br)N=C1
C13H8BrClN4O3S2
null
null
2-{[2-(4-bromo-1,2-thiazol-3-yl)-5-chloropyridin-3-yl]oxy}-5-methanesulfonylpyrimidine
null
null
null
InChI=1S/C18H23NO5/c1-4-24-17(21)19-11-6-5-10-18(13-19,16(20)23-3)14-8-7-9-15(12-14)22-2/h5,7-10,12H,4,6,11,13H2,1-3H3/t18-/m0/s1
ATNACBMCWHYPAP-SFHVURJKSA-N
CCOC(=O)N1CCC=C[C@@](C1)(C(=O)OC)C1=CC(OC)=CC=C1
C18H23NO5
null
null
1-ethyl 3-methyl (3R)-3-(3-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepine-1,3-dicarboxylate
null
null
null
InChI=1S/C23H22F4N2O3S/c24-22(25)23(26,27)10-11-29-20-8-7-19(13-18(20)6-9-21(29)30)28-33(31,32)14-15-4-5-16-2-1-3-17(16)12-15/h1,3-5,7-8,12-13,22,28H,2,6,9-11,14H2
ATNAKZAECSUWHA-UHFFFAOYSA-N
FC(F)C(F)(F)CCN1C(=O)CCC2=CC(N[S](=O)(=O)CC3=CC=C4CC=CC4=C3)=CC=C12
C23H22F4N2O3S
null
null
1-(1H-inden-5-yl)-N-[2-oxo-1-(3,3,4,4-tetrafluorobutyl)-1,2,3,4-tetrahydroquinolin-6-yl]methanesulfonamide
null
null
null
InChI=1S/C30H37N9O17P2/c1-13(40)36-16(8-14-2-4-15(41)5-3-14)29(44)55-23-17(53-28(21(23)42)39-12-35-20-25(32)33-11-34-26(20)39)10-52-58(49,50)56-24-18(9-51-57(46,47)48)54-27(22(24)43)38-7-6-19(31)37-30(38)45/h2-7,11-12,16-18,21-24,27-28,41-43H,8-10H2,1H3,(H,36,40)(H,49,50)(H2,31,37,45)(H2,32,33,34)(H2,46,47,48)
ATNGITDOVDQDII-UHFFFAOYSA-N
CC(=O)NC(CC1=CC=C(O)C=C1)C(=O)OC1C(CO[P](O)(=O)OC2C(CO[P](O)(O)=O)OC(C2O)N2C=CC(N)=NC2=O)OC(C1O)N1C=NC2=C(N)N=CN=C12
C30H37N9O17P2
null
null
{[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-[({[5-(6-amino-9H-purin-9-yl)-3-{[2-acetamido-3-(4-hydroxyphenyl)propanoyl]oxy}-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-4-hydroxyoxolan-2-yl]methoxy}phosphonic acid
null
null
null
InChI=1S/C30H24F4N2O3S/c31-26-11-5-1-7-21(26)17-18-35-29(37)28-19-22-8-2-6-12-27(22)36(28)40(38,39)23-15-13-20(14-16-23)24-9-3-4-10-25(24)30(32,33)34/h1-16,28H,17-19H2,(H,35,37)/t28-/m0/s1
ATNIFAJLMDQQNZ-NDEPHWFRSA-N
FC1=C(CCNC(=O)[C@@H]2CC3=CC=CC=C3N2[S](=O)(=O)C2=CC=C(C=C2)C2=C(C=CC=C2)C(F)(F)F)C=CC=C1
C30H24F4N2O3S
FC1=C(CCNC(=O)C2CC3=CC=CC=C3N2S(=O)(=O)C2=CC=C(C=C2)C2=C(C=CC=C2)C(F)(F)F)C=CC=C1
(2S)-N-[2-(2-fluorophenyl)ethyl]-1-[4-[2-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxamide
(2S)-N-[2-(2-fluorophenyl)ethyl]-1-{[2'-(trifluoromethyl)-[1,1'-biphenyl]-4-yl]sulfonyl}-2,3-dihydro-1H-indole-2-carboxamide
null
{"cn":1,"jp":1,"us":1}
null
InChI=1S/C25H28F3N7O3S/c1-14-11-19(25(26,27)28)32-35(14)13-20(36)34-10-9-17(18(12-34)22(37)29-3)24-31-21(33-39-24)23(38)30-15(2)16-7-5-4-6-8-16/h4-8,11,15,17-18H,9-10,12-13H2,1-3H3,(H,29,37)(H,30,38)
ATNJKHSAGBIIIT-UHFFFAOYSA-N
CNC(=O)C1CN(CCC1C1=NC(=NS1)C(=O)NC(C)C1=CC=CC=C1)C(=O)CN1N=C(C=C1C)C(F)(F)F
C25H28F3N7O3S
null
null
N-methyl-1-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}-4-{3-[(1-phenylethyl)carbamoyl]-1,2,4-thiadiazol-5-yl}piperidine-3-carboxamide
null
null
null
InChI=1S/C31H31N9O3/c1-37(27(41)19-38-14-5-2-6-15-38)26-11-9-21(18-34-26)39-16-12-22-28(24-7-3-4-13-33-24)35-40(29(22)31(39)42)20-8-10-25-23(17-20)30(32)36-43-25/h3-4,7-11,13,17-18H,2,5-6,12,14-16,19H2,1H3,(H2,32,36)
ATNMQAHDRISGAW-UHFFFAOYSA-N
CN(C(=O)CN1CCCCC1)C1=NC=C(C=C1)N1CCC2=C(N(N=C2C2=CC=CC=N2)C2=CC=C3ON=C(N)C3=C2)C1=O
C31H31N9O3
null
null
N-{5-[1-(3-amino-1,2-benzoxazol-5-yl)-7-oxo-3-(pyridin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]pyridin-2-yl}-N-methyl-2-(piperidin-1-yl)acetamide
null
null
null
InChI=1S/C17H23N3O3S/c1-2-18-24(22,23)19-13-4-5-15-12(9-13)3-6-16(21)20(15)14-10-17(11-14)7-8-17/h4-5,9,14,18-19H,2-3,6-8,10-11H2,1H3
ATNOWVMUACFKGV-UHFFFAOYSA-N
CCN[S](=O)(=O)NC1=CC=C2N(C3CC4(CC4)C3)C(=O)CCC2=C1
C17H23N3O3S
null
null
6-[(ethylsulfamoyl)amino]-1-{spiro[2.3]hexan-5-yl}-1,2,3,4-tetrahydroquinolin-2-one
null
null
null
InChI=1S/C26H18ClF3N4O6S/c1-13(35)20-19(15-6-4-3-5-7-15)22(34(33-20)21-18(27)10-17(11-31-21)26(28,29)30)32-25(38)40-24(14(2)36)39-23(37)16-8-9-41-12-16/h3-12,24H,1-2H3,(H,32,38)
ATNRGJGLLIFTMC-UHFFFAOYSA-N
CC(=O)C(OC(=O)NC1=C(C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C(C)=O)C1=CC=CC=C1)OC(=O)C1=CSC=C1
C26H18ClF3N4O6S
null
null
1-[({3-acetyl-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-phenyl-1H-pyrazol-5-yl}carbamoyl)oxy]-2-oxopropyl thiophene-3-carboxylate
null
null
null
InChI=1S/C32H35N5O4/c1-35(2)18-16-34-31(39)28-8-6-17-36(28)32(40)23-11-9-22(10-12-23)21-37-29-19-24(41-3)13-14-25(29)26(20-30(37)38)27-7-4-5-15-33-27/h4-5,7,9-15,19-20,28H,6,8,16-18,21H2,1-3H3,(H,34,39)/t28-/m0/s1
ATNVKUXUEOJMIT-NDEPHWFRSA-N
COC1=CC=C2C(=C1)N(CC1=CC=C(C=C1)C(=O)N1CCC[C@H]1C(=O)NCCN(C)C)C(=O)C=C2C1=CC=CC=N1
C32H35N5O4
null
null
(2S)-N-[2-(dimethylamino)ethyl]-1-(4-{[7-methoxy-2-oxo-4-(pyridin-2-yl)-1,2-dihydroquinolin-1-yl]methyl}benzoyl)pyrrolidine-2-carboxamide
null
null
null
InChI=1S/C17H14F3N5O3/c1-3-13-21-6-10(7-22-13)15-12(4-5-14(25-15)28-17(18,19)20)27-16-23-8-11(26-2)9-24-16/h4-9H,3H2,1-2H3
ATNWPNKUOGYTSR-UHFFFAOYSA-N
CCC1=NC=C(C=N1)C1=C(OC2=NC=C(OC)C=N2)C=CC(OC(F)(F)F)=N1
C17H14F3N5O3
null
null
2-ethyl-5-{3-[(5-methoxypyrimidin-2-yl)oxy]-6-(trifluoromethoxy)pyridin-2-yl}pyrimidine
null
null
null
InChI=1S/C25H30N5O7PS.Na/c1-4-37-38(36,28-16-13-9-6-10-14-16)29-24(35)27-17(15-11-7-5-8-12-15)20(31)26-18-21(32)30-19(23(33)34)25(2,3)39-22(18)30;/h5-14,17-19,22H,4H2,1-3H3,(H,26,31)(H,33,34)(H3,27,28,29,35,36);/t17-,18-,19+,22-,38?;/m1./s1
ATNXCBTURPOUST-AJYQZTLGSA-N
[Na].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N[P](=O)(NC1=CC=CC=C1)OCC)C1=CC=CC=C1)C(O)=O
C25H30N5NaO7PS
null
null
(2S,5R,6R)-6-[(2R)-2-({[ethoxy(phenylamino)phosphoryl]carbamoyl}amino)-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid sodium
null
null
null
InChI=1S/C12H11N3S.ClH/c13-8-10-3-1-2-9(6-10)7-11(14)12-15-4-5-16-12;/h1-6,11H,7,14H2;1H
ATNYULYOZRTLMN-UHFFFAOYSA-N
C1=CC(=CC(=C1)C#N)CC(C2=NC=CS2)N.Cl
C12H12ClN3S
C1=CC(=CC(=C1)C#N)CC(C2=NC=CS2)N.Cl
3-[2-amino-2-(1,3-thiazol-2-yl)ethyl]benzonitrile;hydrochloride
3-[2-amino-2-(1,3-thiazol-2-yl)ethyl]benzonitrile hydrochloride
null
null
null
InChI=1S/C56H36N6/c57-37-38-16-13-25-45(34-38)46-26-14-27-47(35-46)55-61-53(43-23-11-4-12-24-43)60-54(62-55)44-32-30-40(31-33-44)49-29-15-28-48(39-17-5-1-6-18-39)52(49)56-58-50(41-19-7-2-8-20-41)36-51(59-56)42-21-9-3-10-22-42/h1-36H
ATNZPVIQRVOXOT-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=C(C(=CC=C2)C3=CC=C(C=C3)C4=NC(=NC(=N4)C5=CC=CC=C5)C6=CC=CC(=C6)C7=CC=CC(=C7)C#N)C8=NC(=CC(=N8)C9=CC=CC=C9)C1=CC=CC=C1
C56H36N6
C1=CC=C(C=C1)C2=C(C(=CC=C2)C3=CC=C(C=C3)C4=NC(=NC(=N4)C5=CC=CC=C5)C6=CC=CC(=C6)C7=CC=CC(=C7)C#N)C8=NC(=CC(=N8)C9=CC=CC=C9)C1=CC=CC=C1
3-[3-[4-[4-[2-(4,6-diphenylpyrimidin-2-yl)-3-phenylphenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
3'-(4-{4-[2-(4,6-diphenylpyrimidin-2-yl)-[1,1'-biphenyl]-3-yl]phenyl}-6-phenyl-1,3,5-triazin-2-yl)-[1,1'-biphenyl]-3-carbonitrile
null
null
null
InChI=1S/C26H18F4N4O8/c1-14(24(37)40-13-23(36)39-7-6-31)41-16-4-3-5-17(9-16)42-20-10-19(18(27)8-15(20)12-32)34-22(35)11-21(26(28,29)30)33(2)25(34)38/h3-5,8-11,14H,7,13H2,1-2H3
ATOAUBUUCSEVKX-UHFFFAOYSA-N
CC(OC1=CC=CC(OC2=C(C=C(F)C(=C2)N2C(=O)C=C(N(C)C2=O)C(F)(F)F)C#N)=C1)C(=O)OCC(=O)OCC#N
C26H18F4N4O8
null
null
2-(cyanomethoxy)-2-oxoethyl 2-(3-{2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenoxy}phenoxy)propanoate
null
null
null
InChI=1S/C12H9BrN2/c13-11-3-1-10(2-4-11)9-15-12-5-7-14-8-6-12/h1-9H
ATOAXQCALQNXSW-UHFFFAOYSA-N
C1=CC(=CC=C1C=NC2=CC=NC=C2)Br
C12H9BrN2
C1=CC(=CC=C1C=NC2=CC=NC=C2)Br
1-(4-bromophenyl)-N-pyridin-4-ylmethanimine
1-(4-bromophenyl)-N-(pyridin-4-yl)methanimine
{"alternativeParents":["CHEMONTID:0000089","CHEMONTID:0001029","CHEMONTID:0004144","CHEMONTID:0002394","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:0001515","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001098","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic ...
{"us":1}
null
InChI=1S/C25H23F5N4O3S/c1-5-14-9-22(27)38-23(14)15-10-17(25(28,29)30)21(11-18(15)26)36-12-16-19(34-24(35)33(4)31-32-34)7-6-8-20(16)37-13(2)3/h6-11,13H,5,12H2,1-4H3
ATOCAMSYKYBSTK-UHFFFAOYSA-N
CCC1=C(SC(F)=C1)C1=CC(=C(OCC2=C(C=CC=C2OC(C)C)N2N=NN(C)C2=O)C=C1F)C(F)(F)F
C25H23F5N4O3S
null
null
1-(2-{[4-(3-ethyl-5-fluorothiophen-2-yl)-5-fluoro-2-(trifluoromethyl)phenoxy]methyl}-3-(propan-2-yloxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/2C6H14N.2C2H5.Al.Li/c2*1-5(2)7-6(3)4;2*1-2;;/h2*5-6H,1-4H3;2*1H2,2H3;;/q4*-1;+3;+1
ATOCLACTUOANCH-UHFFFAOYSA-N
[Li+].C[CH2-][Al+3]([CH2-]C)([N-](C(C)C)C(C)C)[N-](C(C)C)C(C)C
C16H38AlLiN2
null
null
null
null
null
null
InChI=1S/C23H27NO3S/c1-17-10-12-21(13-11-17)28(25,26)24-16-22-14-19-8-5-9-20(15-22)23(19,27-22)18-6-3-2-4-7-18/h2-4,6-7,10-13,19-20,24H,5,8-9,14-16H2,1H3/t19-,20+,22?,23+
ATOGFIRDUKXPBV-RELZAANQSA-N
[H][C@]12CC3(CN[S](=O)(=O)C4=CC=C(C)C=C4)C[C@]([H])(CCC1)[C@]2(O3)C1=CC=CC=C1
C23H27NO3S
[H]C12CC3(CNS(=O)(=O)C4=CC=C(C)C=C4)CC([H])(CCC1)C2(O3)C1=CC=CC=C1
null
4-methyl-N-{[(3R,7S,8r)-8-phenyl-9-oxatricyclo[5.2.1.0³,⁸]decan-1-yl]methyl}benzene-1-sulfonamide
null
null
null
InChI=1S/C17H23ClN4O/c18-16-14-12-6-7-13(23-12)15(14)17(21-20-16)19-10-3-2-8-22(9-10)11-4-1-5-11/h10-13H,1-9H2,(H,19,21)/t10-,12?,13?/m1/s1
ATOJNLAJKBCABF-QFWMXSHPSA-N
[H]C12CCC([H])(O1)C1=C(N[C@@H]3CCCN(C3)C3CCC3)N=NC(Cl)=C21
C17H23ClN4O
null
null
6-chloro-N-[(3R)-1-cyclobutylpiperidin-3-yl]-11-oxa-4,5-diazatricyclo[6.2.1.0²,⁷]undeca-2,4,6-trien-3-amine
null
null
null
InChI=1S/C27H27F3N6O4/c1-4-6-17-13-20(19-11-12-38-23(19)14-17)24(18-9-10-18)31-32-25(40-27(28,29)30)39-15-21-16(2)7-5-8-22(21)36-26(37)35(3)33-34-36/h5,7-8,11-14,18H,4,6,9-10,15H2,1-3H3
ATOJOWHVZHVNOM-UHFFFAOYSA-N
CCCC1=CC(C(=NN=C(OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)OC(F)(F)F)C2CC2)=C2C=COC2=C1
C27H27F3N6O4
CCCC1=CC(C(=NN=C(OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)OC(F)(F)F)C2CC2)=C2C=COC2=C1
null
1-{2-[({2-[cyclopropyl(6-propyl-1-benzofuran-4-yl)methylidene]hydrazin-1-ylidene}(trifluoromethoxy)methoxy)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C28H34F3N7O4S/c1-18-16-38-17-23(33-25(24(38)32-18)37-10-6-28(30,31)7-11-37)34-26(40)19-14-20(29)21(35-43(41,42)13-12-39)15-22(19)36-8-4-27(2-3-27)5-9-36/h14-17,35,39H,2-13H2,1H3,(H,34,40)
ATOJQNZEFHPEQG-UHFFFAOYSA-N
CC1=CN2C=C(N=C(C2=N1)N3CCC(CC3)(F)F)NC(=O)C4=CC(=C(C=C4N5CCC6(CC6)CC5)NS(=O)(=O)CCO)F
C28H34F3N7O4S
CC1=CN2C=C(N=C(C2=N1)N3CCC(CC3)(F)F)NC(=O)C4=CC(=C(C=C4N5CCC6(CC6)CC5)NS(=O)(=O)CCO)F
2-(6-azaspiro[2.5]octan-6-yl)-N-[8-(4,4-difluoropiperidin-1-yl)-2-methylimidazo[1,2-a]pyrazin-6-yl]-5-fluoro-4-(2-hydroxyethylsulfonylamino)benzamide
2-{6-azaspiro[2.5]octan-6-yl}-N-[8-(4,4-difluoropiperidin-1-yl)-2-methylimidazo[1,2-a]pyrazin-6-yl]-5-fluoro-4-(2-hydroxyethanesulfonamido)benzamide
null
null
null
InChI=1S/C23H17ClF3NO3/c1-31-21-22(29)28(12-13-10-15(25)7-8-18(13)26)20-9-6-14(24)11-17(20)23(21,30)16-4-2-3-5-19(16)27/h2-11,21,30H,12H2,1H3
ATOLDSWIGAIYPA-UHFFFAOYSA-N
COC1C(=O)N(CC2=C(F)C=CC(F)=C2)C2=CC=C(Cl)C=C2C1(O)C1=C(F)C=CC=C1
C23H17ClF3NO3
null
null
6-chloro-1-[(2,5-difluorophenyl)methyl]-4-(2-fluorophenyl)-4-hydroxy-3-methoxy-1,2,3,4-tetrahydroquinolin-2-one
null
null
null
InChI=1S/C17H22N2OS/c1-11(2)10-19-12(3)15(13(4)20)16(18-17(19)21)14-8-6-5-7-9-14/h5-9,11,16H,10H2,1-4H3,(H,18,21)
ATOMGXMEPQANRC-UHFFFAOYSA-N
CC(C)CN1C(=S)NC(C2=CC=CC=C2)C(C(C)=O)=C1C
C17H22N2OS
null
null
1-[6-methyl-1-(2-methylpropyl)-4-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl]ethan-1-one
null
null
null
InChI=1S/C18H10N2O4.2C18H15P.4Cl.2Pt/c1-19-13-7-3-5-9-15(13)23-17(21)11-12-18(22)24-16-10-6-4-8-14(16)20-2;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;;;;/h3-12H;2*1-15H;;;;;;/q;;;4*-1;2*+2
ATOOJNNOLSKFGB-UHFFFAOYSA-N
[Cl-][Pt++]([Cl-])([C-]#[N+]C1=C(OC(=O)C=CC(=O)OC2=C(C=CC=C2)[N+]#[C-][Pt++]([Cl-])([Cl-])[P](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=CC=C1)[P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C54H40Cl4N2O4P2Pt2
null
null
null
null
null
null
InChI=1S/C24H23N3O3S/c1-14-20(28-2)12-11-19(25-14)24-26-18-10-9-15(31-5)13-17(18)22(27-24)16-7-6-8-21(29-3)23(16)30-4/h6-13H,1-5H3
ATOPMIQXNBRTNA-UHFFFAOYSA-N
COC1=CC=C(N=C1C)C1=NC2=C(C=C(SC)C=C2)C(=N1)C1=C(OC)C(OC)=CC=C1
C24H23N3O3S
null
null
4-(2,3-dimethoxyphenyl)-2-(5-methoxy-6-methylpyridin-2-yl)-6-(methylsulfanyl)quinazoline
null
null
null
InChI=1S/C20H15F6N7O3S/c1-2-37(35,36)18-16(30-7-8-33-15(17(30)34)12(9-27-33)19(21,22)23)28-14-4-3-11(10-31(14)18)32-6-5-13(29-32)20(24,25)26/h3-6,9-10H,2,7-8H2,1H3
ATOWVGCOVMXTHL-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(=CN12)N1C=CC(=N1)C(F)(F)F)N1CCN2N=CC(=C2C1=O)C(F)(F)F
C20H15F6N7O3S
null
null
5-[3-(ethanesulfonyl)-6-[3-(trifluoromethyl)-1H-pyrazol-1-yl]imidazo[1,2-a]pyridin-2-yl]-3-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-4-one
null
null
null
InChI=1S/C13H14F7NO5S3/c1-3-7(8-6-27-10(21-8)28(23)13(18,19)20)12(17,9(22)26-2)29(24,25)5-4-11(14,15)16/h6-7H,3-5H2,1-2H3
ATOXEANLFZUSHD-UHFFFAOYSA-N
CCC(C1=CSC(=N1)[S](=O)C(F)(F)F)C(F)(C(=O)OC)[S](=O)(=O)CCC(F)(F)F
C13H14F7NO5S3
null
null
methyl 2-fluoro-3-(2-trifluoromethanesulfinyl-1,3-thiazol-4-yl)-2-(3,3,3-trifluoropropanesulfonyl)pentanoate
null
null
null
InChI=1S/C24H28N2O6S/c1-3-33(29,30)25-16-20-15-21(11-9-18(20)10-12-23(27)28)31-14-13-22-17(2)32-24(26-22)19-7-5-4-6-8-19/h4-9,11,15,25H,3,10,12-14,16H2,1-2H3,(H,27,28)
ATPBGMXVGJXQOQ-UHFFFAOYSA-N
CC[S](=O)(=O)NCC1=C(CCC(O)=O)C=CC(OCCC2=C(C)OC(=N2)C2=CC=CC=C2)=C1
C24H28N2O6S
CCS(=O)(=O)NCC1=C(C=CC(=C1)OCCC2=C(OC(=N2)C3=CC=CC=C3)C)CCC(=O)O
3-[2-[(ethylsulfonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
3-[2-(ethanesulfonamidomethyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002551","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0002641","CHEMONTID:0000128","CHEMONTID:0001585","CHEMONTID:0004439","CHEMONTID:0003137","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001205","CHEMONTID:0001137","CHEMONTID:000...
{"us":2}
null
InChI=1S/C8H8O4.H2O/c9-6-3-1-5(2-4-6)7(10)8(11)12;/h1-4,7,9-10H,(H,11,12);1H2
ATPBHLAWGXOMOR-UHFFFAOYSA-N
C1=CC(=CC=C1C(C(=O)O)O)O.O
C8H10O5
C1=CC(=CC=C1C(C(=O)O)O)O.O
2-hydroxy-2-(4-hydroxyphenyl)acetic acid;hydrate
2-hydroxy-2-(4-hydroxyphenyl)acetic acid hydrate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002279","CHEMONTID:0001359","CHEMONTID:0001661","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0003073"],"substituents":["1-hydroxy-2-unsubstituted benzenoid","Alpha-hydroxy acid","Monocyclic benzen...
{"in":1,"jp":2,"wo":2,"cn":2,"ep":2,"ca":2,"us":14}
null
InChI=1S/C24H25F3O8S/c1-2-13-30-23-21(35-36(28,29)24(25,26)27)20(31-14-16-9-5-3-6-10-16)19-18(33-23)15-32-22(34-19)17-11-7-4-8-12-17/h2-12,18-23H,1,13-15H2/t18-,19-,20+,21-,22-,23+/m1/s1
ATPCKVZXSQTXCJ-ZGRTYHRDSA-N
[H][C@@]12CO[C@H](O[C@@]1([H])[C@H](OCC1=CC=CC=C1)[C@@H](O[S](=O)(=O)C(F)(F)F)[C@@H](OCC=C)O2)C1=CC=CC=C1
C24H25F3O8S
[H]C12COC(OC1([H])C(OCC1=CC=CC=C1)C(OS(=O)(=O)C(F)(F)F)C(OCC=C)O2)C1=CC=CC=C1
null
(2R,4aR,6S,7R,8S,8aR)-8-(benzyloxy)-2-phenyl-6-(prop-2-en-1-yloxy)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl trifluoromethanesulfonate
null
null
null
InChI=1S/C28H53Cl6IO2Si/c1-7-8-9-14-17-21(29)23(31)26(36)24(32)25(35)22(30)18-15-12-10-11-13-16-19-28(33,34)20-37-38(5,6)27(2,3)4/h21-26,36H,7-20H2,1-6H3/t21-,22+,23-,24-,25-,26-/m1/s1
ATPHYFDZKJYHID-XCEYXQIPSA-N
CCCCCC[C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](CCCCCCCCC(CO[Si](C)(C)C(C)(C)C)(Cl)Cl)Cl)I)Cl)O)Cl)Cl
C28H53Cl6IO2Si
CCCCCCC(C(C(C(C(C(CCCCCCCCC(CO[Si](C)(C)C(C)(C)C)(Cl)Cl)Cl)I)Cl)O)Cl)Cl
(7R,8S,9R,10S,11R,12S)-22-[tert-butyl(dimethyl)silyl]oxy-7,8,10,12,21,21-hexachloro-11-iododocosan-9-ol
(7R,8S,9R,10S,11R,12S)-22-[(tert-butyldimethylsilyl)oxy]-7,8,10,12,21,21-hexachloro-11-iododocosan-9-ol
null
null
null
InChI=1S/C6H12O2S3/c1-2-8-4-6-10-11-9-5-3-7-1/h1-6H2
ATPKHVSMRAWNPX-UHFFFAOYSA-N
C1COCCSSSCCO1
C6H12O2S3
C1COCCSSSCCO1
1,9-dioxa-4,5,6-trithiacycloundecane
1,9-dioxa-4,5,6-trithiacycloundecane
{"alternativeParents":["CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002799","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic heteromonocyclic compounds","substituents":["Organic trisulfide","Oxacycle","Organoheterocyclic compound","Ether","D...
{"us":1}
null
InChI=1S/C26H28F3N3O4/c1-4-5-22(18-8-10-20(11-9-18)35-26(27,28)29)36-31-15-13-21-16(2)25(34-23(33)12-14-30)17(3)24(32-21)19-6-7-19/h8-11,15,19,22H,4-7,12-13H2,1-3H3
ATPNGDNNTZTLAE-UHFFFAOYSA-N
CCCC(ON=CCC1=NC(C2CC2)=C(C)C(OC(=O)CC#N)=C1C)C1=CC=C(OC(F)(F)F)C=C1
C26H28F3N3O4
null
null
2-cyclopropyl-3,5-dimethyl-6-[2-({1-[4-(trifluoromethoxy)phenyl]butoxy}imino)ethyl]pyridin-4-yl 2-cyanoacetate
null
null
null
InChI=1S/C106H71BN8/c1-11-33-72(34-12-1)74-37-31-39-76(61-74)97-71-98(77-40-32-38-75(62-77)73-35-13-2-14-36-73)109-106(108-97)78-63-101-103-102(64-78)115-100-60-58-88(111(81-45-19-5-20-46-81)82-47-21-6-22-48-82)66-92(100)94-68-90(113(85-53-27-9-28-54-85)86-55-29-10-30-56-86)70-96(105(94)115)107(103)95-69-89(112(83-49-2...
ATPNVRVXIXTLJS-UHFFFAOYSA-N
C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=C2N3C4=C(C=C(C=C4B4C5=CC(=CC6=C5N(C5=CC=C(C=C65)N(C5=CC=CC=C5)C5=CC=CC=C5)C5=C4C3=CC(=C5)C3=NC(=CC(=N3)C3=CC(=CC=C3)C3=CC=CC=C3)C3=CC(=CC=C3)C3=CC=CC=C3)N(C3=CC=CC=C3)C3=CC=CC=C3)N(C3=CC=CC=C3)C3=CC=CC=C3)C2=C1
C106H71BN8
null
null
16-[4,6-bis({[1,1'-biphenyl]-3-yl})pyrimidin-2-yl]-N4,N4,N9,N9,N23,N23,N28,N28-octaphenyl-13,19-diaza-1-boranonacyclo[16.12.1.1²,⁶.1¹⁹,²⁶.0⁷,¹².0¹⁴,³¹.0²⁰,²⁵.0¹³,³³.0³⁰,³²]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene-4,9,23,28-tetramine
null
null
null
InChI=1S/C11H18OS/c1-5-10-6-7-11(13-10)9(4)12-8(2)3/h6-9H,5H2,1-4H3
ATPUGZIADNJPKJ-UHFFFAOYSA-N
CCC1=CC=C(S1)C(C)OC(C)C
C11H18OS
CCC1=CC=C(S1)C(C)OC(C)C
2-ethyl-5-(1-propan-2-yloxyethyl)thiophene
2-ethyl-5-[1-(propan-2-yloxy)ethyl]thiophene
null
null
null
InChI=1S/C23H18Cl3F3O5/c1-11-7-16(25)15(9-14(11)13-4-3-12(24)8-18(13)34-23(27,28)29)22(26)19(30)17-5-6-21(33-17,10-32-2)20(22)31/h3-4,7-9,17H,5-6,10H2,1-2H3
ATPVPHMRAHZMQW-UHFFFAOYSA-N
COCC12CCC(O1)C(=O)C(Cl)(C2=O)C1=CC(=C(C)C=C1Cl)C1=C(OC(F)(F)F)C=C(Cl)C=C1
C23H18Cl3F3O5
null
null
3-chloro-3-[4,4'-dichloro-6-methyl-2'-(trifluoromethoxy)-[1,1'-biphenyl]-3-yl]-1-(methoxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-dione
null
null
null
InChI=1S/2C17H12N3O4.2CH3.Sn/c2*1-11-15(16(21)12-5-3-2-4-6-12)17(22)19(18-11)13-7-9-14(10-8-13)20(23)24;;;/h2*2-10H,1H3;2*1H3;/q4*-1;+4
ATPYHNUNHWQBPD-UHFFFAOYSA-N
CC1=NN(C2=[O][Sn+4]3([CH3-])([CH3-])([O]=C4[C-](C(C)=NN4C4=CC=C(C=C4)[N](=O)=O)C(=[O]3)C3=CC=CC=C3)[O]=C([C-]12)C1=CC=CC=C1)C1=CC=C(C=C1)[N](=O)=O |c:9,13,19,21,27,32,34,37,44,46,51,53,t:1,4,17,30,42,49,(12.25,11.54,;12.25,10.12,;13.86,9.18,;13.86,7.31,;10.64,7.31,;9.04,6.37,;7.43,7.31,;8.85,4.85,;5.73,10.25,;5.83,8.24...
C36H30N6O8Sn
null
null
2,2-dimethanuidyl-5,5'-dimethyl-7,7'-bis(4-nitrophenyl)-4,4'-diphenyl-4a,4'a,7,7'-tetrahydro-2,2'-spirobi[[1,3,2]dioxastannino[4,5-c]pyrazole]-2,2,2,2-tetrakis(ylium)-4a,4'a-diide
null
null
null
InChI=1S/C24H18F2N8O/c1-14-20(22(26)33(2)31-14)24(35)29-17-11-7-6-10-16(17)18-12-27-23(21(25)28-18)34-13-19(30-32-34)15-8-4-3-5-9-15/h3-13H,1-2H3,(H,29,35)
ATPYVPAFCLCGJQ-UHFFFAOYSA-N
CN1N=C(C)C(C(=O)NC2=C(C=CC=C2)C2=NC(F)=C(N=C2)N2C=C(N=N2)C2=CC=CC=C2)=C1F
C24H18F2N8O
null
null
5-fluoro-N-{2-[6-fluoro-5-(4-phenyl-1H-1,2,3-triazol-1-yl)pyrazin-2-yl]phenyl}-1,3-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C12H11ClO6.2C12H11N/c1-2-19-12(18)6-4-3-5-7(13)8(6)9(10(14)15)11(16)17;2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h3-5,9H,2H2,1H3,(H,14,15)(H,16,17);2*1-10,13H
ATQBQLOLMZXLKT-UHFFFAOYSA-N
CCOC(=O)C1=C(C(C(O)=O)C(O)=O)C(Cl)=CC=C1.N(C1=CC=CC=C1)C1=CC=CC=C1.N(C1=CC=CC=C1)C1=CC=CC=C1
C36H33ClN2O6
null
null
2-[2-chloro-6-(ethoxycarbonyl)phenyl]propanedioic acid; bis(N-phenylaniline)
null
null
null
InChI=1S/C21H22ClN5O/c22-17-8-6-16(7-9-17)18-19(23)25-21(27-10-12-28-13-11-27)26-20(18)24-14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H3,23,24,25,26)
ATQDNPQODLKCHD-UHFFFAOYSA-N
C1COCCN1C2=NC(=C(C(=N2)NCC3=CC=CC=C3)C4=CC=C(C=C4)Cl)N
C21H22ClN5O
C1COCCN1C2=NC(=C(C(=N2)NCC3=CC=CC=C3)C4=CC=C(C=C4)Cl)N
4-N-benzyl-5-(4-chlorophenyl)-2-morpholin-4-ylpyrimidine-4,6-diamine
N4-benzyl-5-(4-chlorophenyl)-2-(morpholin-4-yl)pyrimidine-4,6-diamine
{"alternativeParents":["CHEMONTID:0003901","CHEMONTID:0002673","CHEMONTID:0002458","CHEMONTID:0001099","CHEMONTID:0001262","CHEMONTID:0000392","CHEMONTID:0003886","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0001516","CHEMONTID:000415...
null
null
InChI=1S/C14H19IN2O/c1-4-17-8-10(5-9(2)16)12-6-11(18-3)7-13(15)14(12)17/h6-9H,4-5,16H2,1-3H3/t9-/m0/s1
ATQJMVOONCQZGP-VIFPVBQESA-N
CCN1C=C(C[C@H](C)N)C2=CC(OC)=CC(I)=C12
C14H19IN2O
CCN1C=C(CC(C)N)C2=CC(OC)=CC(I)=C12
null
(2S)-1-(1-ethyl-7-iodo-5-methoxy-1H-indol-3-yl)propan-2-amine
null
null
null
InChI=1S/C12H12ClFN2O2S2/c1-8-15-9(7-19-8)6-16(2)20(17,18)12-10(13)4-3-5-11(12)14/h3-5,7H,6H2,1-2H3
ATQKTYWZLHCRCW-UHFFFAOYSA-N
CN(CC1=CSC(C)=N1)[S](=O)(=O)C1=C(Cl)C=CC=C1F
C12H12ClFN2O2S2
null
null
2-chloro-6-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1-sulfonamide
null
null
null
InChI=1S/C18H15ClN6O2/c1-27-16-11-8-21-18(26)10(11)4-5-13(16)24-14-7-15(23-9-22-14)25-17-12(19)3-2-6-20-17/h2-7,9H,8H2,1H3,(H,21,26)(H2,20,22,23,24,25)
ATQMQDLOTSXPME-UHFFFAOYSA-N
COC1=C(C=CC2=C1CNC2=O)NC3=CC(=NC=N3)NC4=C(C=CC=N4)Cl
C18H15ClN6O2
COC1=C(C=CC2=C1CNC2=O)NC3=CC(=NC=N3)NC4=C(C=CC=N4)Cl
5-[[6-[(3-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methoxy-2,3-dihydroisoindol-1-one
5-({6-[(3-chloropyridin-2-yl)amino]pyrimidin-4-yl}amino)-4-methoxy-2,3-dihydro-1H-isoindol-1-one
null
null
null
InChI=1S/C46H75N13O15/c1-5-24(4)38(45(72)54-28(8-6-7-17-47)41(68)57-32(46(73)74)20-36(51)64)59-43(70)31(19-25-9-11-26(61)12-10-25)56-42(69)29(14-16-35(50)63)53-37(65)21-52-40(67)30(18-23(2)3)55-44(71)33(22-60)58-39(66)27(48)13-15-34(49)62/h9-12,23-24,27-33,38,60-61H,5-8,13-22,47-48H2,1-4H3,(H2,49,62)(H2,50,63)(H2,51,64...
ATQOIWIUILJZHL-DFHRCILLSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(O)=O
C46H75N13O15
null
null
(2S)-2-[(2S)-6-amino-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-hydroxypropanamido]-4-methylpentanamido]acetamido}-4-carbamoylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]hexanamido]-3-carbamoylpropanoic acid
null
null
null
InChI=1S/C19H14Cl2O4S/c20-16-10-14(6-8-18(16)22)26(23,24)15-7-9-19(17(21)11-15)25-12-13-4-2-1-3-5-13/h1-11,22H,12H2
ATQPDKWPDJBOQA-UHFFFAOYSA-N
OC1=C(Cl)C=C(C=C1)[S](=O)(=O)C1=CC(Cl)=C(OCC2=CC=CC=C2)C=C1
C19H14Cl2O4S
C1=CC=C(C=C1)COC2=C(C=C(C=C2)S(=O)(=O)C3=CC(=C(C=C3)O)Cl)Cl
2-chloro-4-(3-chloro-4-phenylmethoxyphenyl)sulfonylphenol
4-[4-(benzyloxy)-3-chlorobenzenesulfonyl]-2-chlorophenol
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0002771","CHEMONTID:0001099","CHEMONTID:0000128","CHEMONTID:0004646","CHEMONTID:0001030","CHEMONTID:0000505","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004233","intermediateNodes":[],"kingdom":"CHEMONT...
{"us":2}
null
InChI=1S/C18H26BF2NO3/c1-16(2)17(3,4)25-19(24-16)14-7-5-13(6-8-14)10-22-11-15(23)9-18(20,21)12-22/h5-8,15,23H,9-12H2,1-4H3
ATQPUDOVIZODCF-UHFFFAOYSA-N
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)CN3CC(CC(C3)(F)F)O
C18H26BF2NO3
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)CN3CC(CC(C3)(F)F)O
5,5-difluoro-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-3-ol
5,5-difluoro-1-{[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}piperidin-3-ol
null
null
null
InChI=1S/C27H30N2O4/c1-19-10-13-23(14-11-19)28-27(32)29-24-18-22(20(2)17-26(30)31)12-15-25(24)33-16-6-9-21-7-4-3-5-8-21/h3-5,7-8,10-15,18,20H,6,9,16-17H2,1-2H3,(H,30,31)(H2,28,29,32)
ATQRSWOZWFTTRW-UHFFFAOYSA-N
CC1=CC=C(C=C1)NC(=O)NC2=C(C=CC(=C2)C(C)CC(=O)O)OCCCC3=CC=CC=C3
C27H30N2O4
CC1=CC=C(C=C1)NC(=O)NC2=C(C=CC(=C2)C(C)CC(=O)O)OCCCC3=CC=CC=C3
3-[3-[(4-methylphenyl)carbamoylamino]-4-(3-phenylpropoxy)phenyl]butanoic acid
3-(3-{[(4-methylphenyl)carbamoyl]amino}-4-(3-phenylpropoxy)phenyl)butanoic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001935","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0001091","CHEMONTID:0000128","CHEMONTID:0000517","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["3-phenylpropanoi...
{"wo":1,"cn":1,"us":1}
null
InChI=1S/C19H19ClN2O/c1-2-3-11-6-10-7-19(11)8-13-12(4-5-15(22)17(13)20)16(19)14(9-21)18(10)23/h4-5,10-11H,2-3,6-8,22H2,1H3
ATQSQDMYMHPRPF-UHFFFAOYSA-N
CCCC1CC2CC11CC3=C(Cl)C(N)=CC=C3C1=C(C#N)C2=O
C19H19ClN2O
null
null
5-amino-4-chloro-11-oxo-14-propyltetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadeca-3,5,7,9-tetraene-10-carbonitrile
null
null
null
InChI=1S/C19H21FO/c1-11-6-12(2)18(13(3)7-11)10-15-8-14-9-16(20)4-5-17(14)19(15)21/h4-7,9,15,19,21H,8,10H2,1-3H3/t15-,19-/m0/s1
ATQSYHKVIGMGIO-KXBFYZLASA-N
CC1=CC(C)=C(C[C@@H]2CC3=CC(F)=CC=C3[C@H]2O)C(C)=C1
C19H21FO
CC1=CC(C)=C(CC2CC3=CC(F)=CC=C3C2O)C(C)=C1
null
(1S,2S)-5-fluoro-2-[(2,4,6-trimethylphenyl)methyl]-2,3-dihydro-1H-inden-1-ol
null
null
null
InChI=1S/C37H46N4O5S/c1-5-41(34(42)32(39-35(43)36(2,3)38)26-46-25-27-15-8-6-9-16-27)24-31-33(47(44,45)40(4)37(31)21-12-13-22-37)30-20-14-19-29(23-30)28-17-10-7-11-18-28/h6-11,14-20,23,32H,5,12-13,21-22,24-26,38H2,1-4H3,(H,39,43)/t32-/m1/s1
ATQUGMUETYSVHT-JGCGQSQUSA-N
CCN(CC1=C(C2=CC(=CC=C2)C2=CC=CC=C2)[S](=O)(=O)N(C)C11CCCC1)C(=O)[C@@H](COCC1=CC=CC=C1)NC(=O)C(C)(C)N
C37H46N4O5S
CCN(CC1=C(C2=CC(=CC=C2)C2=CC=CC=C2)S(=O)(=O)N(C)C11CCCC1)C(=O)C(COCC1=CC=CC=C1)NC(=O)C(C)(C)N
null
(2R)-2-(2-amino-2-methylpropanamido)-3-(benzyloxy)-N-[(3-{[1,1'-biphenyl]-3-yl}-1-methyl-2,2-dioxo-2λ⁶-thia-1-azaspiro[4.4]non-3-en-4-yl)methyl]-N-ethylpropanamide
null
null
null
InChI=1S/C23H24BrNO2/c1-5-26-19-11-7-9-17(13-19)21-15(3)25-16(4)22(23(21)24)18-10-8-12-20(14-18)27-6-2/h7-14H,5-6H2,1-4H3
ATQXNVLUCPISSK-UHFFFAOYSA-N
CCOC1=CC=CC(=C1)C1=C(Br)C(=C(C)N=C1C)C1=CC(OCC)=CC=C1
C23H24BrNO2
null
null
4-bromo-3,5-bis(3-ethoxyphenyl)-2,6-dimethylpyridine
null
null
null
InChI=1S/C32H20N6O10S2.2Na/c39-37(40)31-25-7-3-1-5-23(25)29(49(43,44)45)17-27(31)35-33-21-13-9-19(10-14-21)20-11-15-22(16-12-20)34-36-28-18-30(50(46,47)48)24-6-2-4-8-26(24)32(28)38(41)42;;/h1-18H,(H,43,44,45)(H,46,47,48);;
ATRAVXLEUKVLKE-UHFFFAOYSA-N
O[S](=O)(=O)C1=CC(N=NC2=CC=C(C=C2)C2=CC=C(C=C2)N=NC2=C(C3=C(C=CC=C3)C(=C2)[S](O)(=O)=O)[N](=O)=O)=C(C2=C1C=CC=C2)[N](=O)=O.[Na].[Na]
C32H20N6Na2O10S2
[Na].[Na].OS(=O)(=O)C1=CC(N=NC2=CC=C(C=C2)C2=CC=C(C=C2)N=NC2=C(C3=C(C=CC=C3)C(=C2)S(O)(=O)=O)N(=O)=O)=C(C2=C1C=CC=C2)N(=O)=O
null
4-nitro-3-(2-{4'-[2-(1-nitro-4-sulfonaphthalen-2-yl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl)naphthalene-1-sulfonic acid disodium
null
null
null
InChI=1S/C26H38N2O2/c1-29-25-15-12-22-20-23(13-14-24(22)26(25)30-2)28-18-9-4-3-8-17-27-19-16-21-10-6-5-7-11-21/h5-7,10-12,15,23,27-28H,3-4,8-9,13-14,16-20H2,1-2H3
ATRDOJQCWXPIOK-UHFFFAOYSA-N
COC1=C(C2=C(CC(CC2)NCCCCCCNCCC3=CC=CC=C3)C=C1)OC
C26H38N2O2
COC1=C(C2=C(CC(CC2)NCCCCCCNCCC3=CC=CC=C3)C=C1)OC
N'-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-(2-phenylethyl)hexane-1,6-diamine
5,6-dimethoxy-N-{6-[(2-phenylethyl)amino]hexyl}-1,2,3,4-tetrahydronaphthalen-2-amine
{"alternativeParents":["CHEMONTID:0000186","CHEMONTID:0000138","CHEMONTID:0003899","CHEMONTID:0000128","CHEMONTID:0002228","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000048","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic compounds","substituents":["Tetralin","Phe...
null
null
InChI=1S/C22H22N6O3/c23-20(30)19(29)17(11-14-5-2-1-3-6-14)26-22(31)16-7-4-9-25-21(16)28-13-15-8-10-24-12-18(15)27-28/h1-7,9,13,17,24H,8,10-12H2,(H2,23,30)(H,26,31)
ATRGULGMEOVARJ-UHFFFAOYSA-N
NC(=O)C(=O)C(CC1=CC=CC=C1)NC(=O)C1=C(N=CC=C1)N1C=C2CCNCC2=N1
C22H22N6O3
C1CNCC2=NN(C=C21)C3=C(C=CC=N3)C(=O)NC(CC4=CC=CC=C4)C(=O)C(=O)N
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(4,5,6,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl)pyridine-3-carboxamide
2-oxo-4-phenyl-3-[(2-{2H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-2-yl}pyridin-3-yl)formamido]butanamide
{"alternativeParents":["CHEMONTID:0000188","CHEMONTID:0002253","CHEMONTID:0003899","CHEMONTID:0000331","CHEMONTID:0003890","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0001662","CHEMONTID:0000118","CHEMONTID:0000347","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:000415...
{"cn":1,"jp":1,"us":2}
null
InChI=1S/C20H13F15N2O3S/c1-2-41(38,39)12-5-9(17(27,28)29)6-37-13(12)11-4-3-10(7-36-11)40-8-15(23,24)18(30,31)20(34,35)19(32,33)16(25,26)14(21)22/h3-7,14H,2,8H2,1H3
ATRJJQDHNZKQQM-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)C(F)(F)F)C1=CC=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C=N1
C20H13F15N2O3S
null
null
5'-[(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)oxy]-3-(ethanesulfonyl)-5-(trifluoromethyl)-2,2'-bipyridine
null
null
null
InChI=1S/C12H13NO3/c14-9-6-8-2-1-3-11(10(8)7-9)13-4-5-16-12(13)15/h6H,1-5,7H2
ATRKYUNTPJXCNS-UHFFFAOYSA-N
C1CC2=CC(=O)CC2=C(C1)N3CCOC3=O
C12H13NO3
C1CC2=CC(=O)CC2=C(C1)N3CCOC3=O
3-(2-oxo-3,5,6,7-tetrahydroinden-4-yl)-1,3-oxazolidin-2-one
3-(2-oxo-2,4,5,6-tetrahydro-1H-inden-7-yl)-1,3-oxazolidin-2-one
{"alternativeParents":["CHEMONTID:0001162","CHEMONTID:0003487","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000196","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic heteropolycyclic compounds","subclas...
null
null
InChI=1S/C19H17F3N4O2/c1-26-17(11-16(25-26)19(20,21)22)24-18(27)14-8-3-4-9-15(14)23-12-6-5-7-13(10-12)28-2/h3-11,23H,1-2H3,(H,24,27)
ATRLYHBPXZWVLB-UHFFFAOYSA-N
CN1C(=CC(=N1)C(F)(F)F)NC(=O)C2=CC=CC=C2NC3=CC(=CC=C3)OC
C19H17F3N4O2
CN1C(=CC(=N1)C(F)(F)F)NC(=O)C2=CC=CC=C2NC3=CC(=CC=C3)OC
2-(3-methoxyanilino)-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide
2-[(3-methoxyphenyl)amino]-N-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzamide
null
null
null
InChI=1S/C30H29FN6O2/c1-3-25-23-12-15-36(27-11-10-22(18-32-27)34(2)28(38)19-35-13-6-7-14-35)30(39)29(23)37(33-25)26-17-21-9-5-4-8-20(21)16-24(26)31/h4-5,8-12,15-18H,3,6-7,13-14,19H2,1-2H3
ATRNTBGQSFXIJN-UHFFFAOYSA-N
CCC1=NN(C2=C1C=CN(C1=CC=C(C=N1)N(C)C(=O)CN1CCCC1)C2=O)C1=CC2=C(C=CC=C2)C=C1F
C30H29FN6O2
CCC1=NN(C2=C1C=CN(C1=CC=C(C=N1)N(C)C(=O)CN1CCCC1)C2=O)C1=CC2=C(C=CC=C2)C=C1F
null
N-{6-[3-ethyl-1-(3-fluoronaphthalen-2-yl)-7-oxo-1H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]pyridin-3-yl}-N-methyl-2-(pyrrolidin-1-yl)acetamide
null
null
null
InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/m1/s1
ATRNZOYKSNPPBF-CYBMUJFWSA-N
CCCCCCCCCCC[C@@H](O)CC(O)=O
C14H28O3
CCCCCCCCCCC[C@@H](O)CC(=O)O
(3R)-3-hydroxytetradecanoic acid
(3R)-3-hydroxytetradecanoic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000341","CHEMONTID:0001713","CHEMONTID:0001661","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Long-chain fatty acid","Hydroxy fatty acid","Beta-hydroxy acid","Hydroxy acid","Secondary alcoho...
{"no":2,"fi":3,"tw":2,"in":4,"jp":91,"cn":8,"ep":53,"se":1,"sg":1,"wo":40,"gb":2,"ca":18,"nl":1,"us":101}
null
InChI=1S/C18H13BrF6N4O3S/c1-3-33(31,32)15-13(27-16-26-7-10(8-29(15)16)18(23,24)25)28(2)14(30)11-5-4-9(6-12(11)19)17(20,21)22/h4-8H,3H2,1-2H3
ATROFUZUGUJKBX-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=CC(=CN12)C(F)(F)F)N(C)C(=O)C1=C(Br)C=C(C=C1)C(F)(F)F
C18H13BrF6N4O3S
null
null
2-bromo-N-[3-(ethanesulfonyl)-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]-N-methyl-4-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C20H18N2O2/c1-14-7-3-5-9-18(14)22-20(23)17-8-4-6-10-19(17)21-13-16-12-11-15(2)24-16/h3-13H,1-2H3,(H,22,23)
ATRSBMZCYDHOSR-UHFFFAOYSA-N
CC1=CC=C(O1)C=NC1=C(C=CC=C1)C(=O)NC1=C(C)C=CC=C1
C20H18N2O2
null
null
2-{[(5-methylfuran-2-yl)methylidene]amino}-N-(2-methylphenyl)benzamide
null
null
null
InChI=1S/C18H22N2O2S2/c1-4-9-18(2,13-8-10-23-12-13)15-11-19-17-14(15)6-5-7-16(17)20-24(3,21)22/h5-8,10-12,19-20H,4,9H2,1-3H3
ATRULJPKTHYGKX-UHFFFAOYSA-N
CCCC(C)(C1=CSC=C1)C1=CNC2=C(N[S](C)(=O)=O)C=CC=C12
C18H22N2O2S2
CCCC(C)(C1=CSC=C1)C2=CNC3=C2C=CC=C3NS(=O)(=O)C
N-[3-(2-thiophen-3-ylpentan-2-yl)-1H-indol-7-yl]methanesulfonamide
N-{3-[2-(thiophen-3-yl)pentan-2-yl]-1H-indol-7-yl}methanesulfonamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004196","CHEMONTID:0002257","CHEMONTID:0001585","CHEMONTID:0004439","CHEMONTID:0000097","CHEMONTID:0004144","CHEMONTID:0003137","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Sulfanilide","3-alkylindole","Indole...
{"jp":1,"wo":1,"us":1}
null
InChI=1S/C26H21ClF2N2O5/c1-34-25-20(26(33)35-2)9-17(13-31-25)21(12-30)19(16-5-8-22(28)23(29)10-16)11-24(32)36-14-15-3-6-18(27)7-4-15/h3-10,13,19,21H,11,14H2,1-2H3/t19-,21-/m1/s1
ATRYCVFYEDUFPT-VCZXBEBOSA-N
COC(=O)C1=CC(=CN=C1OC)[C@@H](C#N)[C@H](CC(=O)OCC1=CC=C(Cl)C=C1)C1=CC(F)=C(F)C=C1
C26H21ClF2N2O5
null
null
methyl 5-[(1S,2S)-4-[(4-chlorophenyl)methoxy]-1-cyano-2-(3,4-difluorophenyl)-4-oxobutyl]-2-methoxypyridine-3-carboxylate
null
null
null
InChI=1S/C135H232N38O45/c1-25-69(18)107(133(216)161-79(35-28-31-47-138)120(203)164-86(50-62(4)5)115(198)146-58-95(176)148-71(20)112(195)162-92(57-103(189)190)129(212)172-106(68(16)17)131(214)168-90(55-94(141)175)124(207)153-75(24)134(217)218)173-128(211)89(53-65(10)11)166-121(204)83(39-43-99(181)182)157-118(201)80(36-3...
ATRYMCFIJUWPNZ-CAEWIBGOSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C...
C135H232N38O45
CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CCC(O)=O)NC(=O)C(CCCNC(N)=N)NC(=O)C(NC(=O)C(CCC(O)=O)NC(=O)C(CC(O)=O)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(O)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(N)CC(O)=O)C(C)C)C(C)C)C(=O)NC(CCCCN)C(=O)NC...
null
(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-5-amino-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-carboxyethyl]carbamoyl}ethyl]carbamoyl...
null
null
null
InChI=1S/C29H36F3NO4/c1-4-19-35-28(34)36-27-23(5-2)25(33-24(6-3)26(27)21-15-16-21)12-10-8-7-9-11-20-13-17-22(18-14-20)37-29(30,31)32/h4,13-14,17-18,21H,1,5-12,15-16,19H2,2-3H3
ATSAPELLYNNXRV-UHFFFAOYSA-N
CCC1=C(C2CC2)C(OC(=O)OCC=C)=C(CC)C(CCCCCCC2=CC=C(OC(F)(F)F)C=C2)=N1
C29H36F3NO4
null
null
3-cyclopropyl-2,5-diethyl-6-{6-[4-(trifluoromethoxy)phenyl]hexyl}pyridin-4-yl prop-2-en-1-yl carbonate
null
null
null
InChI=1S/C19H19Cl2FN4O2S2/c1-11-5-7-12(8-6-11)10-25(2)30(27,28)18-13(20)9-14(22)16(23-18)17-15(21)19(29-4)26(3)24-17/h5-9H,10H2,1-4H3
ATSCYMVCIZXBFF-UHFFFAOYSA-N
CSC1=C(Cl)C(=NN1C)C1=C(F)C=C(Cl)C(=N1)[S](=O)(=O)N(C)CC1=CC=C(C)C=C1
C19H19Cl2FN4O2S2
null
null
3-chloro-6-[4-chloro-1-methyl-5-(methylsulfanyl)-1H-pyrazol-3-yl]-5-fluoro-N-methyl-N-[(4-methylphenyl)methyl]pyridine-2-sulfonamide
null
null
null
InChI=1S/C21H31ClN2O4/c1-14(2)23-19(25)27-18(15-6-8-17(22)9-7-15)16-10-12-24(13-11-16)20(26)28-21(3,4)5/h6-9,14,16,18H,10-13H2,1-5H3,(H,23,25)
ATSGQZFOIRKWGR-UHFFFAOYSA-N
CC(C)NC(=O)OC(C1CCN(CC1)C(=O)OC(C)(C)C)C2=CC=C(C=C2)Cl
C21H31ClN2O4
CC(C)NC(=O)OC(C1CCN(CC1)C(=O)OC(C)(C)C)C2=CC=C(C=C2)Cl
tert-butyl 4-[(4-chlorophenyl)-(propan-2-ylcarbamoyloxy)methyl]piperidine-1-carboxylate
tert-butyl 4-[(4-chlorophenyl)({[(propan-2-yl)carbamoyl]oxy})methyl]piperidine-1-carboxylate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002411","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0001162","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Benzyloxycarbonyl","Piperidinecarboxylic acid","Chlorobe...
{"wo":1,"us":2}
null
InChI=1S/C17H23N3O11/c1-7(21)27-5-11-12(28-8(2)22)13(29-9(3)23)14(30-10(4)24)15(31-11)20-6-18-16(25)19-17(20)26/h11-15H,5-6H2,1-4H3,(H2,18,19,25,26)/t11-,12+,13+,14-,15?/m1/s1
ATSJLAHAVUGOJB-GVLTWOEFSA-N
CC(=O)OC[C@H]1OC([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)N1CNC(=O)NC1=O
C17H23N3O11
null
null
[(2R,3S,4S,5R)-3,4,5-tris(acetyloxy)-6-(2,4-dioxo-1,3,5-triazinan-1-yl)oxan-2-yl]methyl acetate
null
null
null
InChI=1S/C19H22N4O/c1-14-10-16(5-4-15-2-3-15)6-7-18(14)19-12-23(22-21-19)11-17-13-24-9-8-20-17/h6-7,10,12,15,17,20H,2-3,8-9,11,13H2,1H3
ATSJMUICKFODMG-UHFFFAOYSA-N
CC1=C(C=CC(=C1)C#CC2CC2)C3=CN(N=N3)CC4COCCN4
C19H22N4O
CC1=C(C=CC(=C1)C#CC2CC2)C3=CN(N=N3)CC4COCCN4
3-[[4-[4-(2-cyclopropylethynyl)-2-methylphenyl]triazol-1-yl]methyl]morpholine
3-({4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1H-1,2,3-triazol-1-yl}methyl)morpholine
null
null
null
InChI=1S/C18H20ClF2N3O2S/c1-10-15(9-25-4)27-17(23-26-10)18(2,3)24-6-5-14(22-24)16-12(20)7-11(19)8-13(16)21/h5-8,10,15H,9H2,1-4H3
ATSQHTLCIHFNLA-UHFFFAOYSA-N
COCC1SC(=NOC1C)C(C)(C)N1C=CC(=N1)C1=C(F)C=C(Cl)C=C1F
C18H20ClF2N3O2S
null
null
3-{2-[3-(4-chloro-2,6-difluorophenyl)-1H-pyrazol-1-yl]propan-2-yl}-5-(methoxymethyl)-6-methyl-5,6-dihydro-1,4,2-oxathiazine
null
null
null
InChI=1S/C14H10Cl2F3N3O2/c1-3-7-24-13-8(15)5-6-9(22(13)23)11-10(16)12(14(17,18)19)21(4-2)20-11/h1,5-6H,4,7H2,2H3
ATSSFWUOYXRTPM-UHFFFAOYSA-N
CCN1N=C(C(Cl)=C1C(F)(F)F)C1=CC=C(Cl)C(OCC#C)=[N]1=O
C14H10Cl2F3N3O2
null
null
3-chloro-6-[4-chloro-1-ethyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-(prop-2-yn-1-yloxy)-1λ⁵-pyridin-1-one
null
null
null
InChI=1S/C22H21ClN4O2/c1-28-15-10-17(13-5-6-13)25-18(11-15)21-26-20(14-7-8-19(23)24-12-14)16-4-2-3-9-29-22(16)27-21/h7-8,10-13H,2-6,9H2,1H3
ATSUQPAPHDCZTD-UHFFFAOYSA-N
COC1=CC(=NC(=C1)C1=NC(C2=CN=C(Cl)C=C2)=C2CCCCOC2=N1)C1CC1
C22H21ClN4O2
null
null
2-[4-(6-chloropyridin-3-yl)-5H,6H,7H,8H-oxepino[2,3-d]pyrimidin-2-yl]-6-cyclopropyl-4-methoxypyridine
null
null
null
InChI=1S/C37H54N2O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-38-34-23-22-32(42-4)29-33(34)36(2,3)37(38)26-25-30-28-31(39(40)41)21-24-35(30)43-37/h21-26,28-29H,5-20,27H2,1-4H3
ATSUUWDJNPDJLP-UHFFFAOYSA-N
CCCCCCCCCCCCCCCCCCN1C2=CC=C(OC)C=C2C(C)(C)C11SC2=CC=C(C=C2C=C1)[N](=O)=O
C37H54N2O3S
null
null
5-methoxy-3,3-dimethyl-6'-nitro-1-octadecyl-1,3-dihydrospiro[indole-2,2'-thiochromene]
null
null
null
InChI=1S/C24H36O6/c1-14(4-7-21(27)28)19-6-5-15-10-16(12-20(26)24(15,19)3)23(2)9-8-18(25)11-17(23)13-22(29)30/h12,14-15,17-19,25H,4-11,13H2,1-3H3,(H,27,28)(H,29,30)/t14-,15+,17+,18-,19-,23-,24+/m1/s1
ATSVBHYPMWECPP-QYFDCFLTSA-N
[H][C@@]12CC[C@]([H])([C@H](C)CCC(O)=O)[C@@]1(C)C(=O)C=C(C2)[C@@]1(C)CC[C@@H](O)C[C@H]1CC(O)=O
C24H36O6
[H]C12CCC([H])(C(C)CCC(O)=O)C1(C)C(=O)C=C(C2)C1(C)CCC(O)CC1CC(O)=O
null
(4R)-4-[(1R,3aS,7aS)-5-[(1S,2S,4R)-2-(carboxymethyl)-4-hydroxy-1-methylcyclohexyl]-7a-methyl-7-oxo-2,3,3a,4,7,7a-hexahydro-1H-inden-1-yl]pentanoic acid
null
null
null
InChI=1S/C25H24ClF3N6O3/c1-13(2)17-8-7-9-20(35-24(36)33(6)31-32-35)18(17)12-37-22-10-14(3)21(11-19(22)26)34-16(5)15(4)30-23(34)38-25(27,28)29/h7-11H,1,12H2,2-6H3
ATSWBWHBHXBXJK-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC(C)=C(C=C2Cl)N2C(C)=C(C)N=C2OC(F)(F)F)C(=CC=C1)C(C)=C
C25H24ClF3N6O3
null
null
1-[2-({2-chloro-4-[4,5-dimethyl-2-(trifluoromethoxy)-1H-imidazol-1-yl]-5-methylphenoxy}methyl)-3-(prop-1-en-2-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H20OS/c1-4-18(14-13-17-11-6-5-7-12-17)21(20)19-15(2)9-8-10-16(19)3/h1,5-12,18H,13-14H2,2-3H3
ATSWGNOVQQCXIC-UHFFFAOYSA-N
CC1=CC=CC(C)=C1[S](=O)C(CCC1=CC=CC=C1)C#C
C19H20OS
null
null
1,3-dimethyl-2-(5-phenylpent-1-yne-3-sulfinyl)benzene
null
null
null
InChI=1S/C35H52N8O14S/c1-17(45)28(42-32(53)23(15-27(48)49)40-30(51)21(9-10-26(37)47)38-29(50)20(36)16-44)34(55)43-12-3-4-25(43)33(54)39-22(11-13-58-2)31(52)41-24(35(56)57)14-18-5-7-19(46)8-6-18/h5-8,17,20-25,28,44-46H,3-4,9-16,36H2,1-2H3,(H2,37,47)(H,38,50)(H,39,54)(H,40,51)(H,41,52)(H,42,53)(H,48,49)(H,56,57)/t17-,20+...
ATSWLYPMABKXRT-AWIXQNFNSA-N
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C35H52N8O14S
null
null
(3S)-3-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-4-carbamoylbutanamido]-3-{[(2S,3R)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl}propanoic acid
null
null
null
InChI=1S/C18H28N4O4S/c1-12-14(10-20-6-5-19)27-17-15(12)16(23)21(7-9-25-2)18(24)22(17)11-13-4-3-8-26-13/h13,20H,3-11,19H2,1-2H3
ATSYVLJTHOFNPG-UHFFFAOYSA-N
CC1=C(SC2=C1C(=O)N(C(=O)N2CC3CCCO3)CCOC)CNCCN
C18H28N4O4S
CC1=C(SC2=C1C(=O)N(C(=O)N2CC3CCCO3)CCOC)CNCCN
6-[(2-aminoethylamino)methyl]-3-(2-methoxyethyl)-5-methyl-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
6-{[(2-aminoethyl)amino]methyl}-3-(2-methoxyethyl)-5-methyl-1-[(oxolan-2-yl)methyl]-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione
null
{"wo":1}
null
InChI=1S/C155H257N43O50S2/c1-18-81(15)122(197-145(238)107(72-205)188-144(237)106(71-204)190-152(245)123(82(16)19-2)196-132(225)91(46-47-116(211)212)174-138(231)97(59-111(161)206)171-113(208)63-160)151(244)175-89(43-29-33-51-159)131(224)193-120(79(11)12)149(242)195-121(80(13)14)150(243)194-119(78(9)10)148(241)189-102(67...
ATSZOXTZLQBTHY-KAAOWYNFSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O...
C155H257N43O50S2
null
null
null
null
null
null
InChI=1S/C15H20ClN5O3S2/c1-5-10-11(6-7-12(16)13(10)26(4)24)14(22)21(8-9-25(3)23)15-17-18-19-20(15)2/h6-7H,5,8-9H2,1-4H3
ATTACLHTWDVJHK-UHFFFAOYSA-N
CCC1=C(C=CC(Cl)=C1[S](C)=O)C(=O)N(CC[S](C)=O)C1=NN=NN1C
C15H20ClN5O3S2
null
null
4-chloro-2-ethyl-3-methanesulfinyl-N-(2-methanesulfinylethyl)-N-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)benzamide
null
null
null
InChI=1S/C23H20ClF2N5OS/c1-4-14-10-15(22-13(2)17(24)8-9-27-22)19(26)11-21(14)33-12-16-18(25)6-5-7-20(16)31-23(32)30(3)28-29-31/h5-11H,4,12H2,1-3H3
ATTFLHHKRQOAJI-UHFFFAOYSA-N
CCC1=C(SCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C=C(F)C(=C1)C1=C(C)C(Cl)=CC=N1
C23H20ClF2N5OS
null
null
1-[2-({[4-(4-chloro-3-methylpyridin-2-yl)-2-ethyl-5-fluorophenyl]sulfanyl}methyl)-3-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C29H19BrN4O/c30-20-10-15-25-26(18-20)31-17-16-27(25)35-22-13-11-21(12-14-22)32-29-24-9-5-4-8-23(24)28(33-34-29)19-6-2-1-3-7-19/h1-18H,(H,32,34)
ATTMQALFNRVBJF-UHFFFAOYSA-N
BrC1=CC2=C(C=C1)C(OC1=CC=C(NC3=NN=C(C4=CC=CC=C4)C4=C3C=CC=C4)C=C1)=CC=N2
C29H19BrN4O
BrC1=CC2=C(C=C1)C(OC1=CC=C(NC3=NN=C(C4=CC=CC=C4)C4=C3C=CC=C4)C=C1)=CC=N2
N-[4-(7-bromoquinolin-4-yl)oxyphenyl]-4-phenylphthalazin-1-amine
N-{4-[(7-bromoquinolin-4-yl)oxy]phenyl}-4-phenylphthalazin-1-amine
{"alternativeParents":["CHEMONTID:0004403","CHEMONTID:0002463","CHEMONTID:0000207","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000284","CHEMONTID:0001924","CHEMONTID:0000089","CHEMONTID:0003886","CHEMONTID:0001029","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0001515","CHEMONTID:0004150","CHEMONTID:000244...
{"ca":1,"ep":2,"us":7,"wo":2}
null
InChI=1S/C14H24O6S2.Na/c1-12-10-21-11-14(12)20-9-8-19-7-6-18-5-3-4-13(2)22(15,16)17;/h10-11,13H,3-9H2,1-2H3,(H,15,16,17);
ATTODTMSHNVOHE-UHFFFAOYSA-N
[Na].CC(CCCOCCOCCOC1=CSC=C1C)[S](O)(=O)=O
C14H24NaO6S2
null
null
5-(2-{2-[(4-methylthiophen-3-yl)oxy]ethoxy}ethoxy)pentane-2-sulfonic acid sodium
null
null
null
InChI=1S/C21H20FN5O2/c1-13-6-4-5-7-16(13)15-10-19(23-11-15)29-12-17-14(2)8-9-18(22)20(17)27-21(28)26(3)24-25-27/h4-11,23H,12H2,1-3H3
ATTRQKLPUHPVPD-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC(=CN2)C2=C(C)C=CC=C2)C(C)=CC=C1F
C21H20FN5O2
null
null
1-[6-fluoro-3-methyl-2-({[4-(2-methylphenyl)-1H-pyrrol-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null