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chemical-structure

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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C25H22NO3P/c1-2-15-29-21-13-14-24-19(17-21)16-20(26-25(24)27)18-30(28,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h2-14,16-17H,1,15,18H2,(H,26,27)
ADPNIVZRUUPGDP-UHFFFAOYSA-N
C=CCOC1=CC=C2C(=O)NC(C[P](=O)(C3=CC=CC=C3)C3=CC=CC=C3)=CC2=C1
C25H22NO3P
null
null
3-[(diphenylphosphoroso)methyl]-6-(prop-2-en-1-yloxy)-1,2-dihydroisoquinolin-1-one
null
null
null
InChI=1S/C31H37ClN2O6/c1-5-39-21-10-9-17(16-22(21)40-6-2)25-29(32)33-24(30(38)34(25)20-11-13-31(3,4)14-12-20)28(37)23-26(35)18-7-8-19(15-18)27(23)36/h9-10,16,18-20,35H,5-8,11-15H2,1-4H3
ADPPVUPNNNQRLL-UHFFFAOYSA-N
CCOC1=C(OCC)C=C(C=C1)C1=C(Cl)N=C(C(=O)C2=C(O)C3CCC(C3)C2=O)C(=O)N1C1CCC(C)(C)CC1
C31H37ClN2O6
null
null
5-chloro-6-(3,4-diethoxyphenyl)-1-(4,4-dimethylcyclohexyl)-3-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-ene-3-carbonyl}-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C30H43NO4/c1-5-35-26(34)29(4)15-9-14-28(3)22(29)13-17-30-19-27(2,16-12-23(28)30)24(21(30)18-32)31-25(33)20-10-7-6-8-11-20/h6-8,10-11,21-24,32H,5,9,12-19H2,1-4H3,(H,31,33)/t21-,22+,23+,24-,27+,28-,29-,30-/m1/s1
ADPQJHRQAWSXKH-SGAOCFLWSA-N
[H][C@@]12CC[C@@]3(C)C[C@]1(CC[C@]1([H])[C@@](C)(CCC[C@@]21C)C(=O)OCC)[C@H](CO)[C@H]3NC(=O)C1=CC=CC=C1
C30H43NO4
null
null
ethyl (1S,4S,5R,9S,10S,13S,14R,15S)-14-benzamido-15-(hydroxymethyl)-5,9,13-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate
null
null
null
InChI=1S/C20H18N2O2S/c23-25(24,22-19-12-5-2-6-13-19)20-14-8-7-11-18(20)16-21-15-17-9-3-1-4-10-17/h1-14,16,22H,15H2
ADPQSQRWAZGWDJ-UHFFFAOYSA-N
O=[S](=O)(NC1=CC=CC=C1)C1=C(C=NCC2=CC=CC=C2)C=CC=C1
C20H18N2O2S
null
null
2-[(benzylimino)methyl]-N-phenylbenzene-1-sulfonamide
null
null
null
InChI=1S/C30H30FN3O3/c31-24-9-6-21-19-34(20-22(21)18-24)27(35)32-25-10-7-23(8-11-25)29-12-15-30(16-13-29,17-14-29)33-28(36)37-26-4-2-1-3-5-26/h1-11,18H,12-17,19-20H2,(H,32,35)(H,33,36)
ADPQWYYGFDLDPC-UHFFFAOYSA-N
C1CC2(CCC1(CC2)C3=CC=C(C=C3)NC(=O)N4CC5=C(C4)C=C(C=C5)F)NC(=O)OC6=CC=CC=C6
C30H30FN3O3
C1CC2(CCC1(CC2)C3=CC=C(C=C3)NC(=O)N4CC5=C(C4)C=C(C=C5)F)NC(=O)OC6=CC=CC=C6
phenyl N-[4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]-1-bicyclo[2.2.2]octanyl]carbamate
phenyl N-(4-{4-[(5-fluoro-2,3-dihydro-1H-isoindole-2-carbonyl)amino]phenyl}bicyclo[2.2.2]octan-1-yl)carbamate
null
null
null
InChI=1S/C20H32BF2NO3/c1-13(2)11-20(7,24)12-25-16-9-8-14(10-15(16)17(22)23)21-26-18(3,4)19(5,6)27-21/h8-10,13,17H,11-12,24H2,1-7H3/t20-/m0/s1
ADPRPGQZIJCSOU-FQEVSTJZSA-N
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)OC[C@](C)(CC(C)C)N)C(F)F
C20H32BF2NO3
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)OCC(C)(CC(C)C)N)C(F)F
(2S)-1-[2-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,4-dimethylpentan-2-amine
(2S)-1-[2-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,4-dimethylpentan-2-amine
null
{"wo":1}
null
InChI=1S/C32H48N8O10/c1-7-21-29(46)40(6)23(12-9-13-35-30(33)34)28(45)37-17-24(41)38-22(15-25(42)48-18(2)49-31(47)50-32(3,4)5)27(44)36-16-19-10-8-11-20(14-19)26(43)39-21/h8,10-11,14,18,21-23H,7,9,12-13,15-17H2,1-6H3,(H,36,44)(H,37,45)(H,38,41)(H,39,43)(H4,33,34,35)/t18?,21-,22+,23+/m1/s1
ADPUPWJCDBYZLU-NSGAJXJNSA-N
CC[C@H]1NC(=O)C2=CC(CNC(=O)[C@H](CC(=O)OC(C)OC(=O)OC(C)(C)C)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)N(C)C1=O)=CC=C2
C32H48N8O10
null
null
1-{[(tert-butoxy)carbonyl]oxy}ethyl 2-[(5S,11S,14R)-11-(3-carbamimidamidopropyl)-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-5-yl]acetate
null
null
null
InChI=1S/C18H13F5N6O4S/c1-2-34(32,33)15-13(26-12-7-10(8-25-31)3-4-28(12)15)29-6-5-27-11(14(29)30)9-24-16(27)17(19,20)18(21,22)23/h3-9,31H,2H2,1H3
ADQBJEWLHGOBFX-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(C=NO)C=CN12)N1C=CN2C(=CN=C2C(F)(F)C(F)(F)F)C1=O
C18H13F5N6O4S
null
null
7-[3-(ethanesulfonyl)-7-[(hydroxyimino)methyl]imidazo[1,2-a]pyridin-2-yl]-3-(1,1,2,2,2-pentafluoroethyl)-7H,8H-imidazo[1,5-a]pyrazin-8-one
null
null
null
InChI=1S/C24H26ClN7O7S/c1-28-14-30(13-18-12-26-22(25)40-18)23(27-32(36)37)31(15-28)24(35)39-21(38-20(34)16-8-6-7-9-16)19(33)29(2)17-10-4-3-5-11-17/h3-5,8,10-12,21H,6-7,9,13-15H2,1-2H3/b27-23+
ADQBLKDRQRENGD-SLEBQGDGSA-N
CN(C(=O)C(OC(=O)N1CN(C)CN(CC2=CN=C(Cl)S2)\C1=N/[N](=O)=O)OC(=O)C1=CCCC1)C1=CC=CC=C1
C24H26ClN7O7S
null
null
(cyclopent-1-ene-1-carbonyloxy)[methyl(phenyl)carbamoyl]methyl (2E)-3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-2-(nitroimino)-1,3,5-triazinane-1-carboxylate
null
null
null
InChI=1S/C85H136N18O22S2/c1-9-51(6)71(102-79(118)59(33-36-69(109)110)96-74(113)55(27-16-19-39-86)92-72(111)54(89)45-49(2)3)83(122)100-63(46-52-23-12-10-13-24-52)80(119)94-57(31-34-67(105)106)73(112)90-48-66(104)91-60(37-43-126-7)77(116)93-56(28-17-20-40-87)75(114)97-61(38-44-127-8)78(117)95-58(32-35-68(107)108)76(115)9...
ADQIRNMNWZKOKV-JDNPPLDKSA-N
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)N
C85H136N18O22S2
CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCSC)C(=O)NC(CCCCN)C(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)N3CCCC3C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)N
(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methy...
null
{"alternativeParents":["CHEMONTID:0000348","CHEMONTID:0004321","CHEMONTID:0004323","CHEMONTID:0004330","CHEMONTID:0004329","CHEMONTID:0004143","CHEMONTID:0004310","CHEMONTID:0002966","CHEMONTID:0004322","CHEMONTID:0004148","CHEMONTID:0002309","CHEMONTID:0000188","CHEMONTID:0002416","CHEMONTID:0003023","CHEMONTID:000109...
null
null
InChI=1S/C20H18F2N8O3/c1-11-17(9-23-19(24-11)14-8-7-13(18(21)22)25-26-14)33-10-12-15(5-4-6-16(12)32-3)30-20(31)29(2)27-28-30/h4-9,18H,10H2,1-3H3
ADQLMVAGXUPGJC-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CN=C(N=C1C)C1=CC=C(N=N1)C(F)F
C20H18F2N8O3
null
null
1-{2-[({2-[6-(difluoromethyl)pyridazin-3-yl]-4-methylpyrimidin-5-yl}oxy)methyl]-3-methoxyphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C28H27NO3/c1-18-11-7-8-14-20(18)24-21(25(30)19-12-5-4-6-13-19)17-27(2)26(31)29(3)23-16-10-9-15-22(23)28(24,27)32/h4-16,21,24,32H,17H2,1-3H3/t21-,24+,27+,28+/m1/s1
ADQMCJNTMZWKBE-IGNKEEBTSA-N
CN1C(=O)[C@]2(C)C[C@H]([C@H](C3=C(C)C=CC=C3)[C@@]2(O)C2=CC=CC=C12)C(=O)C1=CC=CC=C1
C28H27NO3
CN1C(=O)C2(C)CC(C(C3=C(C)C=CC=C3)C2(O)C2=CC=CC=C12)C(=O)C1=CC=CC=C1
null
(1R,2R,3aR,9bR)-2-benzoyl-9b-hydroxy-3a,5-dimethyl-1-(2-methylphenyl)-1H,2H,3H,3aH,4H,5H,9bH-cyclopenta[c]quinolin-4-one
null
null
null
InChI=1S/C44H70N14O11S2/c1-23(2)14-31(43(67)58-13-7-10-34(58)40(64)55-32(20-71)44(68)69)54-38(62)30(16-26-18-48-22-50-26)53-41(65)35(24(3)59)56-36(60)28(8-4-5-11-45)51-37(61)29(15-25-17-47-21-49-25)52-39(63)33-9-6-12-57(33)42(66)27(46)19-70/h17-18,21-24,27-35,59,70-71H,4-16,19-20,45-46H2,1-3H3,(H,47,49)(H,48,50)(H,51,6...
ADQQXXWZCPBXDL-PIRNVHGDSA-N
CC(C)C[C@H](N=C(O)[C@H](CC1=CN=CN1)N=C(O)[C@@H](N=C(O)[C@H](CCCCN)N=C(O)[C@H](CC1=CN=CN1)N=C(O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N1CCC[C@H]1C(O)=N[C@@H](CS)C(O)=O
C44H70N14O11S2
CC(C)CC(C(=O)N1CCCC1C(=O)NC(CS)C(=O)O)NC(=O)C(CC2=CN=CN2)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(CC3=CN=CN3)NC(=O)C4CCCN4C(=O)C(CS)N
(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2R)-2-amino-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylprop...
null
{"alternativeparents":["CHEMONTID:0004311","CHEMONTID:0004329","CHEMONTID:0004322","CHEMONTID:0004148","CHEMONTID:0002309","CHEMONTID:0004313","CHEMONTID:0001227","CHEMONTID:0002256","CHEMONTID:0003023","CHEMONTID:0001096","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0001661","CHEMONTID:0001663","CHEMONTID:000417...
null
null
InChI=1S/Co.2Li.H4O4Si/c;;;1-5(2,3)4/h;;;1-4H
ADQRPJYWCVHUHG-UHFFFAOYSA-N
O[Si](O)(O)O.[Co].[Li].[Li]
CoH4Li2O4Si
null
null
silicic acid cobalt dilithium
null
null
null
InChI=1S/C20H13F4N5O2/c1-19(2,9-25)31-12-4-6-15-27-17(16(21)28(15)8-12)29-10-26-14-7-11(20(22,23)24)3-5-13(14)18(29)30/h3-8,10H,1-2H3
ADQWZLWVOWLCEU-UHFFFAOYSA-N
CC(C)(OC1=CN2C(C=C1)=NC(N1C=NC3=CC(=CC=C3C1=O)C(F)(F)F)=C2F)C#N
C20H13F4N5O2
null
null
2-({3-fluoro-2-[4-oxo-7-(trifluoromethyl)-3,4-dihydroquinazolin-3-yl]imidazo[1,2-a]pyridin-6-yl}oxy)-2-methylpropanenitrile
null
null
null
InChI=1S/C21H20N6O2S2/c1-2-29-19(28)15-11-30-20(23-15)24-17-12-7-3-4-8-13(12)18(27-26-17)25-21-22-14-9-5-6-10-16(14)31-21/h5-6,9-11H,2-4,7-8H2,1H3,(H,22,25,27)(H,23,24,26)
ADRIYGIFPNMDGG-UHFFFAOYSA-N
CCOC(=O)C1=CSC(=N1)NC2=NN=C(C3=C2CCCC3)NC4=NC5=CC=CC=C5S4
C21H20N6O2S2
CCOC(=O)C1=CSC(=N1)NC2=NN=C(C3=C2CCCC3)NC4=NC5=CC=CC=C5S4
ethyl 2-[[4-(1,3-benzothiazol-2-ylamino)-5,6,7,8-tetrahydrophthalazin-1-yl]amino]-1,3-thiazole-4-carboxylate
ethyl 2-({4-[(1,3-benzothiazol-2-yl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl}amino)-1,3-thiazole-4-carboxylate
null
null
null
InChI=1S/C18H10F3N7O3S/c19-18(20,21)11-3-12-15(25-6-11)31-16(26-12)14-17(32(22,29)30)28-7-9(1-2-13(28)27-14)10-4-23-8-24-5-10/h1-8H,(H2,22,29,30)
ADRJJXKFGNFKMI-UHFFFAOYSA-N
N[S](=O)(=O)C1=C(N=C2C=CC(=CN12)C1=CN=CN=C1)C1=NC2=CC(=CN=C2O1)C(F)(F)F
C18H10F3N7O3S
null
null
6-(pyrimidin-5-yl)-2-[6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridin-2-yl]imidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C25H26ClN3O4/c1-4-28(5-2)33-19-12-10-18(11-13-19)29-21-14-9-17(26)16-20(21)25(31,23(32-3)24(29)30)22-8-6-7-15-27-22/h6-16,23,31H,4-5H2,1-3H3
ADRLGMQJTULJKS-UHFFFAOYSA-N
CCN(CC)OC1=CC=C(C=C1)N1C(=O)C(OC)C(O)(C2=CC=CC=N2)C2=CC(Cl)=CC=C12
C25H26ClN3O4
null
null
6-chloro-1-{4-[(diethylamino)oxy]phenyl}-4-hydroxy-3-methoxy-4-(pyridin-2-yl)-1,2,3,4-tetrahydroquinolin-2-one
null
null
null
InChI=1S/C21H25Cl3N2O2/c1-5-27-8-9-28-15-6-7-16(18(22)12-15)19-17(11-14(4)10-13(2)3)20(23)25-26-21(19)24/h6-7,12-13H,4-5,8-11H2,1-3H3
ADRRQMLSAAPJPZ-UHFFFAOYSA-N
CCOCCOC1=CC(Cl)=C(C=C1)C1=C(Cl)N=NC(Cl)=C1CC(=C)CC(C)C
C21H25Cl3N2O2
null
null
3,6-dichloro-4-[2-chloro-4-(2-ethoxyethoxy)phenyl]-5-(4-methyl-2-methylidenepentyl)pyridazine
null
null
null
InChI=1S/C16H15ClN2O3/c1-22-16(21)13-9-18-14(10-4-2-5-11(17)8-10)19(15(13)20)12-6-3-7-12/h2,4-5,8-9,12H,3,6-7H2,1H3
ADRRYIGYCINLKC-UHFFFAOYSA-N
COC(=O)C1=CN=C(N(C2CCC2)C1=O)C1=CC(Cl)=CC=C1
C16H15ClN2O3
null
null
methyl 2-(3-chlorophenyl)-1-cyclobutyl-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C22H24N4O3/c1-3-25-19(12-13-24-25)29-22(28)18-14-23-20(16-10-8-15(2)9-11-16)26(21(18)27)17-6-4-5-7-17/h8-14,17H,3-7H2,1-2H3
ADRSCBXRGSVINY-UHFFFAOYSA-N
CCN1N=CC=C1OC(=O)C1=CN=C(N(C2CCCC2)C1=O)C1=CC=C(C)C=C1
C22H24N4O3
CCN1N=CC=C1OC(=O)C1=CN=C(N(C2CCCC2)C1=O)C1=CC=C(C)C=C1
null
1-ethyl-1H-pyrazol-5-yl 1-cyclopentyl-2-(4-methylphenyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C24H29N7O3/c1-8-30-23(33-7)16(4)21(26-30)18-12-15(3)22(25-17(18)5)34-13-19-14(2)10-9-11-20(19)31-24(32)29(6)27-28-31/h9-12H,8,13H2,1-7H3
ADRUFOBRPCBCOA-UHFFFAOYSA-N
CCN1N=C(C(C)=C1OC)C1=C(C)N=C(OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)C(C)=C1
C24H29N7O3
null
null
1-[2-({[5-(1-ethyl-5-methoxy-4-methyl-1H-pyrazol-3-yl)-3,6-dimethylpyridin-2-yl]oxy}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H25F3N2O4S/c1-4-9-17-21(33-23(31)32-6-3)20(22(30)29(28-17)14-5-2)19-16-11-8-7-10-15(16)12-13-18(19)34-24(25,26)27/h7-8,10-13H,4-6,9,14H2,1-3H3
ADRUHRFOOCQRSB-UHFFFAOYSA-N
CCCN1N=C(CCC)C(OC(=O)OCC)=C(C1=O)C1=C(SC(F)(F)F)C=CC2=C1C=CC=C2
C24H25F3N2O4S
null
null
ethyl 6-oxo-1,3-dipropyl-5-{2-[(trifluoromethyl)sulfanyl]naphthalen-1-yl}-1,6-dihydropyridazin-4-yl carbonate
null
null
null
InChI=1S/C34H35N3O2/c1-22-12-11-15-26(32-36-21-29(38-32)23-13-9-8-10-14-23)31(22)39-30-20-25(34(5,6)7)19-28(37-30)27-18-24(16-17-35-27)33(2,3)4/h8-21H,1-7H3
ADSFYHBSSWTZLC-UHFFFAOYSA-N
CC1=C(C(=CC=C1)C2=NC=C(O2)C3=CC=CC=C3)OC4=CC(=CC(=N4)C5=NC=CC(=C5)C(C)(C)C)C(C)(C)C
C34H35N3O2
CC1=C(C(=CC=C1)C2=NC=C(O2)C3=CC=CC=C3)OC4=CC(=CC(=N4)C5=NC=CC(=C5)C(C)(C)C)C(C)(C)C
2-[2-[[4-tert-butyl-6-(4-tert-butyl-2-pyridinyl)-2-pyridinyl]oxy]-3-methylphenyl]-5-phenyl-1,3-oxazole
4,4'-di-tert-butyl-6-[2-methyl-6-(5-phenyl-1,3-oxazol-2-yl)phenoxy]-2,2'-bipyridine
null
null
null
InChI=1S/C15H23NO3S/c1-5-11-15(2,19-4)12-10-13-8-6-7-9-14(13)20(17,18)16-3/h6-10,12,16H,5,11H2,1-4H3/b12-10-
ADSGHWQUMBRROJ-BENRWUELSA-N
CCCC(C)(OC)\C=C/C1=C(C=CC=C1)[S](=O)(=O)NC
C15H23NO3S
null
null
2-[(1Z)-3-methoxy-3-methylhex-1-en-1-yl]-N-methylbenzene-1-sulfonamide
null
null
null
InChI=1S/C42H46N6O7S/c1-50-23-24-53-37-36(49)34(55-40(37)48-27-45-35-38(43)46-41(47-39(35)48)44-22-25-56-33-12-8-5-9-13-33)26-54-42(28-10-6-4-7-11-28,29-14-18-31(51-2)19-15-29)30-16-20-32(52-3)21-17-30/h4-21,27,34,36-37,40,49H,22-26H2,1-3H3,(H3,43,44,46,47)/t34-,36-,37-,40-/m1/s1
ADSKHNCQURKZRG-KPASRLDTSA-N
COCCO[C@@H]1[C@H](O)[C@@H](COC(C2=CC=CC=C2)(C2=CC=C(OC)C=C2)C2=CC=C(OC)C=C2)O[C@H]1N1C=NC2=C(N)N=C(NCCSC3=CC=CC=C3)N=C12
C42H46N6O7S
COCCOC1C(O)C(COC(C2=CC=CC=C2)(C2=CC=C(OC)C=C2)C2=CC=C(OC)C=C2)OC1N1C=NC2=C(N)N=C(NCCSC3=CC=CC=C3)N=C12
null
(2R,3R,4R,5R)-5-(6-amino-2-{[2-(phenylsulfanyl)ethyl]amino}-9H-purin-9-yl)-2-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-(2-methoxyethoxy)oxolan-3-ol
null
null
null
InChI=1S/C20H15F3N8O3S/c1-3-35(33,34)17-16(28-18-27-12(5-8-29(17)18)15-24-6-4-7-25-15)31-11(2)13-9-26-14(20(21,22)23)10-30(13)19(31)32/h4-10H,3H2,1-2H3
ADSLFJOAVMJXRQ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=C(C=CN12)C1=NC=CC=N1)N1C(C)=C2C=NC(=CN2C1=O)C(F)(F)F
C20H15F3N8O3S
null
null
2-[3-(ethanesulfonyl)-7-(pyrimidin-2-yl)imidazo[1,2-a]pyrimidin-2-yl]-1-methyl-6-(trifluoromethyl)-2H,3H-imidazo[1,5-a]pyrazin-3-one
null
null
null
InChI=1S/C27H33NO7S/c1-27(2,3)35-26(30)28-24(19-33-18-20-9-5-4-6-10-20)25(29)15-16-34-36(31,32)23-14-13-21-11-7-8-12-22(21)17-23/h4-14,17,24-25,29H,15-16,18-19H2,1-3H3,(H,28,30)/t24-,25-/m1/s1
ADSMKTAPSOFWJC-JWQCQUIFSA-N
CC(C)(C)OC(=O)N[C@H](COCC1=CC=CC=C1)[C@H](O)CCO[S](=O)(=O)C1=CC2=C(C=CC=C2)C=C1
C27H33NO7S
CC(C)(C)OC(=O)NC(COCC1=CC=CC=C1)C(O)CCOS(=O)(=O)C1=CC2=C(C=CC=C2)C=C1
null
tert-butyl N-[(2R,3R)-1-(benzyloxy)-3-hydroxy-5-[(naphthalene-2-sulfonyl)oxy]pentan-2-yl]carbamate
null
null
null
InChI=1S/C33H32FNO3/c1-24(32(37)38-2)30(34)31(36)29(23-25-15-7-3-8-16-25)35-33(26-17-9-4-10-18-26,27-19-11-5-12-20-27)28-21-13-6-14-22-28/h3-22,24,29-30,35H,23H2,1-2H3/t24-,29+,30+/m1/s1
ADSOZCDNTOXSNX-URUGQCBOSA-N
COC(=O)[C@H](C)[C@H](F)C(=O)[C@H](CC1=CC=CC=C1)NC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C33H32FNO3
null
null
methyl (2S,3S,5S)-3-fluoro-2-methyl-4-oxo-6-phenyl-5-[(triphenylmethyl)amino]hexanoate
null
null
null
InChI=1S/C23H22Cl2O4/c1-3-14-7-8-16(15-5-4-6-17(24)11-15)12-18(14)23(25)20(26)19-9-10-22(29-19,13-28-2)21(23)27/h4-8,11-12,19H,3,9-10,13H2,1-2H3
ADSQUUKGVPSAKO-UHFFFAOYSA-N
CCC1=C(C=C(C=C1)C1=CC(Cl)=CC=C1)C1(Cl)C(=O)C2CCC(COC)(O2)C1=O
C23H22Cl2O4
null
null
3-chloro-3-{3'-chloro-4-ethyl-[1,1'-biphenyl]-3-yl}-1-(methoxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-dione
null
null
null
InChI=1S/C26H17F8N3O3S/c1-3-41(39,40)21-8-15(19-5-4-18(27)10-20(19)28)11-35-23(21)37-12-36-22(13(2)24(37)38)14-6-16(25(29,30)31)9-17(7-14)26(32,33)34/h4-12H,3H2,1-2H3
ADSQYAGXAQIQCJ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)C1=C(F)C=C(F)C=C1)N1C=NC(=C(C)C1=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
C26H17F8N3O3S
null
null
6-[3,5-bis(trifluoromethyl)phenyl]-3-[5-(2,4-difluorophenyl)-3-(ethanesulfonyl)pyridin-2-yl]-5-methyl-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C14H8BrCl2N3O2S/c15-11-3-1-9(7-12(11)16)13-5-6-20(19-13)23(21,22)10-2-4-14(17)18-8-10/h1-8H
ADSRDJLWOKZTRB-UHFFFAOYSA-N
ClC1=NC=C(C=C1)[S](=O)(=O)N1C=CC(=N1)C1=CC(Cl)=C(Br)C=C1
C14H8BrCl2N3O2S
null
null
5-{[3-(4-bromo-3-chlorophenyl)-1H-pyrazol-1-yl]sulfonyl}-2-chloropyridine
null
null
null
InChI=1S/C15H14N6O2/c1-10-8-12(6-7-20(22)23)11(2)21(10)14-5-3-4-13(9-14)15-16-18-19-17-15/h3-9H,1-2H3,(H,16,17,18,19)
ADSRTAWXDVXJPP-UHFFFAOYSA-N
CC1=CC(C=C[N](=O)=O)=C(C)N1C1=CC(=CC=C1)C1=NN=NN1
C15H14N6O2
null
null
5-{3-[2,5-dimethyl-3-(2-nitroethenyl)-1H-pyrrol-1-yl]phenyl}-1H-1,2,3,4-tetrazole
{"alternativeParents":["CHEMONTID:0002334","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0004117","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003609"],"directParent":"CHEMONTID:0000306","intermediateNodes":[...
null
null
InChI=1S/C27H23F4NS2/c1-18-6-10-21(16-24(18)28)32-26(34-25-13-9-20-4-2-3-5-23(20)25)14-15-33-22-11-7-19(8-12-22)17-27(29,30)31/h2-8,10-12,14-16,25H,9,13,17H2,1H3/b15-14+,32-26?
ADSUUJTYYKDMCR-RDNLXNHGSA-N
CC1=C(F)C=C(C=C1)N=C(SC1CCC2=CC=CC=C12)\C=C\SC1=CC=C(CC(F)(F)F)C=C1
C27H23F4NS2
null
null
(2E)-1-(2,3-dihydro-1H-inden-1-ylsulfanyl)-N-(3-fluoro-4-methylphenyl)-3-{[4-(2,2,2-trifluoroethyl)phenyl]sulfanyl}prop-2-en-1-imine
null
null
null
InChI=1S/C21H18BrCl2N5O4S/c1-4-31-20-25-19(22)18(33-20)11-8-14(24)16(9-13(11)23)32-10-12-15(6-5-7-17(12)34-3)29-21(30)28(2)26-27-29/h5-9H,4,10H2,1-3H3
ADSXKPBMKPKSJZ-UHFFFAOYSA-N
CCOC1=NC(Br)=C(O1)C1=CC(Cl)=C(OCC2=C(C=CC=C2SC)N2N=NN(C)C2=O)C=C1Cl
C21H18BrCl2N5O4S
null
null
1-(2-{[4-(4-bromo-2-ethoxy-1,3-oxazol-5-yl)-2,5-dichlorophenoxy]methyl}-3-(methylsulfanyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H17BrN2O4/c1-2-3-4-5-9-24-17-10-15-14(18(23)26-17)7-6-8-16(15)25-19-21-11-13(20)12-22-19/h1,6-8,11-12,17H,3-5,9-10H2
ADSXYQIBBFKCLP-UHFFFAOYSA-N
BrC1=CN=C(OC2=C3CC(OCCCCC#C)OC(=O)C3=CC=C2)N=C1
C19H17BrN2O4
null
null
5-[(5-bromopyrimidin-2-yl)oxy]-3-(hex-5-yn-1-yloxy)-3,4-dihydro-1H-2-benzopyran-1-one
null
null
null
InChI=1S/C21H22N2O4/c1-5-23-20(24)19(18(12-22-23)27-21(25)26-13(2)3)17-8-6-7-15-11-14(4)9-10-16(15)17/h6-13H,5H2,1-4H3
ADTCATOCHDWPSN-UHFFFAOYSA-N
CCN1N=CC(OC(=O)OC(C)C)=C(C1=O)C1=CC=CC2=C1C=CC(C)=C2
C21H22N2O4
null
null
1-ethyl-5-(6-methylnaphthalen-1-yl)-6-oxo-1,6-dihydropyridazin-4-yl propan-2-yl carbonate
null
null
null
InChI=1S/C24H18N2O3/c27-23-11-8-16(13-19(23)24(28)29)26-21-10-9-20-17(7-4-12-25-20)18(21)14-22(26)15-5-2-1-3-6-15/h1-8,11-14,27H,9-10H2,(H,28,29)
ADTCYPIGHQQYTJ-UHFFFAOYSA-N
OC(=O)C1=C(O)C=CC(=C1)N1C2=C(C=C1C1=CC=CC=C1)C1=CC=CN=C1CC2
C24H18N2O3
C1CC2=C(C=C(N2C3=CC(=C(C=C3)O)C(=O)O)C4=CC=CC=C4)C5=C1N=CC=C5
2-hydroxy-5-(2-phenyl-4,5-dihydropyrrolo[3,2-f]quinolin-3-yl)benzoic acid
2-hydroxy-5-{2-phenyl-3H,4H,5H-pyrrolo[3,2-f]quinolin-3-yl}benzoic acid
{"intermediateNodes":["CHEMONTID:0002334"],"alternativeParents":["CHEMONTID:0001734","CHEMONTID:0002514","CHEMONTID:0000211","CHEMONTID:0002565","CHEMONTID:0000321","CHEMONTID:0004646","CHEMONTID:0000089","CHEMONTID:0003889","CHEMONTID:0004144","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000...
{"wo":1,"ep":1,"us":8}
null
InChI=1S/C18H8Cl6/c19-13-3-1-9(5-17(13)23)11-7-16(22)12(8-15(11)21)10-2-4-14(20)18(24)6-10/h1-8H
ADTGTXHRMGBGEJ-UHFFFAOYSA-N
ClC1=CC(=C(Cl)C=C1C1=CC(Cl)=C(Cl)C=C1)C1=CC(Cl)=C(Cl)C=C1
C18H8Cl6
C1=CC(=C(C=C1C2=CC(=C(C=C2Cl)C3=CC(=C(C=C3)Cl)Cl)Cl)Cl)Cl
1,4-dichloro-2,5-bis(3,4-dichlorophenyl)benzene
2,3',4',5-tetrachloro-4-(3,4-dichlorophenyl)-1,1'-biphenyl
{"alternativeparents":["CHEMONTID:0003030","CHEMONTID:0002564","CHEMONTID:0001030","CHEMONTID:0001516","CHEMONTID:0004150"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0002126","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0...
null
null
InChI=1S/C40H40ClN5O7S2/c1-40(2,28-54(50,51)34-9-4-3-5-10-34)42-37-21-20-35(26-38(37)46(48)49)55(52,53)43-39(47)30-14-18-33(19-15-30)45-24-22-44(23-25-45)27-31-8-6-7-11-36(31)29-12-16-32(41)17-13-29/h3-21,26,42H,22-25,27-28H2,1-2H3,(H,43,47)
ADTHIDLKHDPOKG-UHFFFAOYSA-N
CC(C)(CS(=O)(=O)C1=CC=CC=C1)NC2=C(C=C(C=C2)S(=O)(=O)NC(=O)C3=CC=C(C=C3)N4CCN(CC4)CC5=CC=CC=C5C6=CC=C(C=C6)Cl)[N+](=O)[O-]
C40H40ClN5O7S2
CC(C)(CS(=O)(=O)C1=CC=CC=C1)NC2=C(C=C(C=C2)S(=O)(=O)NC(=O)C3=CC=C(C=C3)N4CCN(CC4)CC5=CC=CC=C5C6=CC=C(C=C6)Cl)[N+](=O)[O-]
N-[4-[[1-(benzenesulfonyl)-2-methylpropan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
N-(4-{[1-(benzenesulfonyl)-2-methylpropan-2-yl]amino}-3-nitrobenzenesulfonyl)-4-[4-({4'-chloro-[1,1'-biphenyl]-2-yl}methyl)piperazin-1-yl]benzamide
{"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0001984","CHEMONTID:0001925","CHEMONTID:0000281","CHEMONTID:0004233","CHEMONTID:0000036","CHEMONTID:0000284","CHEMONTID:0000321","CHEMONTID:0002673","CHEMONTID:0003901","CHEMONTID:0004612","CHEMONTID:0000185","CHEMONTID:0003924","CHEMONTID:0002458","CHEMONTID:000109...
{"ca":1,"cn":3,"ep":6,"jp":8,"us":21,"wo":5}
null
InChI=1S/C54H79N13O16/c1-6-29(4)43(66-46(75)33(19-13-21-58-54(56)57)60-49(78)42(55)28(2)3)50(79)62-35(26-41(72)73)47(76)63-36(23-31-15-9-7-10-16-31)52(81)67-22-14-20-38(67)48(77)61-34(25-40(70)71)45(74)59-27-39(69)65-44(30(5)68)51(80)64-37(53(82)83)24-32-17-11-8-12-18-32/h7-12,15-18,28-30,33-38,42-44,68H,6,13-14,19-27,...
ADTIQIPTZFSJRX-GEECORNHSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
C54H79N13O16
null
null
(3S)-3-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-5-carbamimidamidopentanamido]-3-methylpentanamido]-3-carboxypropanamido]-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-3-[({[(1S,2R)-1-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}methyl)carbamoyl]propanoic acid
null
null
null
InChI=1S/C22H19ClN2O6/c1-28-22(27)20(13-26)31-19-12-17(7-8-18(19)23)29-10-9-15-11-21(25-14-24-15)30-16-5-3-2-4-6-16/h2-8,11-14,26H,9-10H2,1H3
ADTMGWRLVDJFPP-UHFFFAOYSA-N
COC(=O)C(OC1=CC(OCCC2=NC=NC(OC3=CC=CC=C3)=C2)=CC=C1Cl)=CO
C22H19ClN2O6
null
null
methyl 2-{2-chloro-5-[2-(6-phenoxypyrimidin-4-yl)ethoxy]phenoxy}-3-hydroxyprop-2-enoate
null
null
null
InChI=1S/C10H21NO5/c1-12-6-14-4-8-3-9(11)10(5-15-8)16-7-13-2/h8-10H,3-7,11H2,1-2H3/t8-,9-,10+/m0/s1
ADTPNAYVFQLXGY-LPEHRKFASA-N
COCOC[C@@H]1C[C@H](N)[C@@H](CO1)OCOC
C10H21NO5
null
null
(2S,4S,5S)-5-(methoxymethoxy)-2-[(methoxymethoxy)methyl]oxan-4-amine
null
null
null
InChI=1S/C23H22N2O4/c1-16-22(26)20(23(27)29-15-17-9-4-2-5-10-17)21(19-13-8-14-28-19)24-25(16)18-11-6-3-7-12-18/h2-14,16,21,24,26H,15H2,1H3/t16-,21+/m1/s1
ADTUHTKUEMPPCB-COYGZYMISA-N
C[C@H]1N(N[C@@H](C2=CC=CO2)C(C(=O)OCC2=CC=CC=C2)=C1O)C1=CC=CC=C1
C23H22N2O4
null
null
benzyl (3R,6R)-3-(furan-2-yl)-5-hydroxy-6-methyl-1-phenyl-1,2,3,6-tetrahydropyridazine-4-carboxylate
null
null
null
InChI=1S/C13H9ClF6N2O/c1-5(13(18,19)20)23-12-10(11(14)21-22(12)2)6-3-8(16)9(17)4-7(6)15/h3-5H,1-2H3
ADTVBSLBUVUKJQ-UHFFFAOYSA-N
CC(OC1=C(C(Cl)=NN1C)C1=C(F)C=C(F)C(F)=C1)C(F)(F)F
C13H9ClF6N2O
null
null
3-chloro-1-methyl-4-(2,4,5-trifluorophenyl)-5-[(1,1,1-trifluoropropan-2-yl)oxy]-1H-pyrazole
null
null
null
InChI=1S/C18H20N2O3S/c1-24(22,23)19-15-18(21)20(17-12-6-3-7-13-17)14-8-11-16-9-4-2-5-10-16/h2-13,19H,14-15H2,1H3/b11-8+
ADTYPKJGQXDGAF-DHZHZOJOSA-N
C[S](=O)(=O)NCC(=O)N(C\C=C\C1=CC=CC=C1)C1=CC=CC=C1
C18H20N2O3S
null
null
2-methanesulfonamido-N-phenyl-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide
null
null
null
InChI=1S/C19H13Br2F6N3OS/c20-12-7-10(1-4-28-17(31)16-11(3-6-32-16)19(25,26)27)8-13(21)15(12)14-2-5-30(29-14)9-18(22,23)24/h2-3,5-8H,1,4,9H2,(H,28,31)
ADTZDICGFFHYSE-UHFFFAOYSA-N
FC(F)(F)CN1C=CC(=N1)C1=C(Br)C=C(CCNC(=O)C2=C(C=CS2)C(F)(F)F)C=C1Br
C19H13Br2F6N3OS
null
null
N-(2-{3,5-dibromo-4-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]phenyl}ethyl)-3-(trifluoromethyl)thiophene-2-carboxamide
null
null
null
InChI=1S/C13H9N3O2/c17-16(18)13-11-8-4-5-9-12(11)14-15(13)10-6-2-1-3-7-10/h1-9H
ADUDYLGJZDWBTM-UHFFFAOYSA-N
O=[N](=O)C1=C2C=CC=CC2=NN1C1=CC=CC=C1
C13H9N3O2
O=N(=O)C1=C2C=CC=CC2=NN1C1=CC=CC=C1
null
3-nitro-2-phenyl-2H-indazole
null
null
null
InChI=1S/C26H26F4N4O5/c1-6-36-23-11-18(26(28,29)30)24(39-23)16-10-15(4)22(12-19(16)27)37-13-17-20(34-25(35)33(5)31-32-34)8-7-9-21(17)38-14(2)3/h7-12,14H,6,13H2,1-5H3
ADULEEFIBNSZDS-UHFFFAOYSA-N
CCOC1=CC(=C(O1)C1=C(F)C=C(OCC2=C(C=CC=C2OC(C)C)N2N=NN(C)C2=O)C(C)=C1)C(F)(F)F
C26H26F4N4O5
null
null
1-[2-({4-[5-ethoxy-3-(trifluoromethyl)furan-2-yl]-5-fluoro-2-methylphenoxy}methyl)-3-(propan-2-yloxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H18F6N2O4/c1-11-12(2)29-15-9-10-16(32-13-5-7-14(8-6-13)34-22(26,27)28)18(21(23,24)25)17(15)19(11)33-20(31)30(3)4/h5-10H,1-4H3
ADUMSHHIHNSWKD-UHFFFAOYSA-N
CN(C)C(=O)OC1=C(C)C(C)=NC2=C1C(=C(OC1=CC=C(OC(F)(F)F)C=C1)C=C2)C(F)(F)F
C22H18F6N2O4
CN(C)C(=O)OC1=C(C)C(C)=NC2=C1C(=C(OC1=CC=C(OC(F)(F)F)C=C1)C=C2)C(F)(F)F
null
2,3-dimethyl-6-[4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)quinolin-4-yl N,N-dimethylcarbamate
null
null
null
InChI=1S/C24H27Br2NOS2/c1-3-22(17-8-4-5-9-17)30-24(27-20-10-6-7-11-21(20)28-2)14-15-29-23-13-12-18(25)16-19(23)26/h6-7,10-17,22H,3-5,8-9H2,1-2H3/b15-14+,27-24?
ADUQUBKDGWURFL-GTZIZICPSA-N
CCC(SC(\C=C\SC1=C(Br)C=C(Br)C=C1)=NC1=C(OC)C=CC=C1)C1CCCC1
C24H27Br2NOS2
null
null
(2E)-1-[(1-cyclopentylpropyl)sulfanyl]-3-[(2,4-dibromophenyl)sulfanyl]-N-(2-methoxyphenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C12H16N2O/c1-12(2,3)14-7-8-6-9(13)4-5-10(8)11(14)15/h4-6H,7,13H2,1-3H3
ADUQXAKJJOLHLC-UHFFFAOYSA-N
CC(C)(C)N1CC2=C(C1=O)C=CC(=C2)N
C12H16N2O
CC(C)(C)N1CC2=C(C1=O)C=CC(=C2)N
5-amino-2-tert-butyl-3H-isoindol-1-one
5-amino-2-tert-butyl-2,3-dihydro-1H-isoindol-1-one
null
null
null
InChI=1S/C29H29F3N6O5.CH2O2/c1-6-43-23(39)16-38(3,4)15-19-12-18(14-33)10-11-22(19)25-24(26(40)42-5)17(2)36(27-34-35-28(41)37(25)27)21-9-7-8-20(13-21)29(30,31)32;2-1-3/h7-13,25H,6,15-16H2,1-5H3;1H,(H,2,3)/t25-;/m1./s1
ADURCYMJOSCULP-VQIWEWKSSA-N
CCOC(=O)C[N+](C)(C)CC1=C(C=CC(=C1)C#N)[C@@H]2C(=C(N(C3=NNC(=O)N23)C4=CC=CC(=C4)C(F)(F)F)C)C(=O)OC.C(=O)[O-]
C30H31F3N6O7
CCOC(=O)C[N+](C)(C)CC1=C(C=CC(=C1)C#N)C2C(=C(N(C3=NNC(=O)N23)C4=CC=CC(=C4)C(F)(F)F)C)C(=O)OC.C(=O)[O-]
[5-cyano-2-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]methyl-(2-ethoxy-2-oxoethyl)-dimethylazanium formate
({5-cyano-2-[(5R)-6-(methoxycarbonyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2H,3H,5H,8H-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl}methyl)(2-ethoxy-2-oxoethyl)dimethylazanium formate
{"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0001443","CHEMONTID:0002673","CHEMONTID:0001530","CHEMONTID:0000185","CHEMONTID:0000284","CHEMONTID:0003899","CHEMONTID:0000346","CHEMONTID:0000075","CHEMONTID:0003890","CHEMONTID:0000099","CHEMONTID:0003...
{"us":3}
null
InChI=1S/C18H17N5O2/c1-11-2-4-12(5-3-11)13-6-8-14(9-7-13)23-10-15(21-18(20)25)16(22-23)17(19)24/h2-10H,1H3,(H2,19,24)(H3,20,21,25)
ADUSOMAYERCNGO-UHFFFAOYSA-N
CC1=CC=C(C=C1)C1=CC=C(C=C1)N1C=C(NC(N)=O)C(=N1)C(N)=O
C18H17N5O2
CC1=CC=C(C=C1)C1=CC=C(C=C1)N1C=C(NC(N)=O)C(=N1)C(N)=O
4-(carbamoylamino)-1-[4-(4-methylphenyl)phenyl]pyrazole-3-carboxamide
4-(carbamoylamino)-1-{4'-methyl-[1,1'-biphenyl]-4-yl}-1H-pyrazole-3-carboxamide
null
null
null
InChI=1S/C40H32N2O/c1-39(2)30-15-9-8-14-28(30)29-20-18-26(22-32(29)39)34-24-35(42-38(41-34)25-12-6-5-7-13-25)27-19-21-37-33(23-27)40(3,4)31-16-10-11-17-36(31)43-37/h5-24H,1-4H3
ADUSRHWDEFVXPK-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=CC=C(C=C12)C1=NC(=NC(=C1)C1=CC=C2OC3=CC=CC=C3C(C)(C)C2=C1)C1=CC=CC=C1
C40H32N2O
null
null
4-(9,9-dimethyl-9H-fluoren-2-yl)-6-(9,9-dimethyl-9H-xanthen-2-yl)-2-phenylpyrimidine
null
null
null
InChI=1S/C30H31N7O2S2/c1-4-37(5-2)17-21-9-6-7-12-23(21)24-14-13-22(16-32-24)33-28(38)27-26(34-25(40-27)18-39-3)19-10-8-11-20(15-19)29-35-36-30(31)41-29/h6-16H,4-5,17-18H2,1-3H3,(H2,31,36)(H,33,38)
ADUSUDOPZGJRMY-UHFFFAOYSA-N
CCN(CC)CC1=C(C=CC=C1)C1=NC=C(NC(=O)C2=C(N=C(COC)S2)C2=CC(=CC=C2)C2=NN=C(N)S2)C=C1
C30H31N7O2S2
null
null
4-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-N-(6-{2-[(diethylamino)methyl]phenyl}pyridin-3-yl)-2-(methoxymethyl)-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C17H24N2O4/c1-17(2,3)23-16(20)18-10-4-5-14(12-18)11-13-6-8-15(9-7-13)19(21)22/h6-9,14H,4-5,10-12H2,1-3H3/t14-/m1/s1
ADUUISXSCVMAIA-CQSZACIVSA-N
CC(C)(C)OC(=O)N1CCC[C@H](CC2=CC=C(C=C2)[N](=O)=O)C1
C17H24N2O4
null
null
tert-butyl (3R)-3-[(4-nitrophenyl)methyl]piperidine-1-carboxylate
null
null
null
InChI=1S/C20H13ClF3N5OS/c1-11-6-7-29(9-11)18-17(21)27-14(8-25-18)12-4-2-3-5-13(12)28-19(30)15-16(20(22,23)24)31-10-26-15/h2-10H,1H3,(H,28,30)
ADUXTFQIEBTNSN-UHFFFAOYSA-N
CC1=CN(C=C1)C1=C(Cl)N=C(C=N1)C1=C(NC(=O)C2=C(SC=N2)C(F)(F)F)C=CC=C1
C20H13ClF3N5OS
null
null
N-{2-[6-chloro-5-(3-methyl-1H-pyrrol-1-yl)pyrazin-2-yl]phenyl}-5-(trifluoromethyl)-1,3-thiazole-4-carboxamide
null
null
null
InChI=1S/C36H35BrN2O5S/c1-35-19-18-27-26-13-9-24(43-21-30-34(38-44-39(30)42)22-6-4-3-5-7-22)20-23(26)8-12-28(27)29(35)14-15-31(35)36(2,41)32(40)16-10-25-11-17-33(37)45-25/h3-7,9-11,13,15-17,20,27-29,41H,8,12,14,18-19,21H2,1-2H3/b16-10+/t27-,28-,29+,35+,36-/m1/s1
ADUYLSFSQONGER-KLSVYLDJSA-N
[H][C@@]12CC=C([C@@](C)(O)C(=O)\C=C\C3=CC=C(Br)S3)[C@@]1(C)CC[C@]1([H])C3=CC=C(OCC4=[N](=O)ON=C4C4=CC=CC=C4)C=C3CC[C@@]21[H]
C36H35BrN2O5S
null
null
3-({[(3aS,3bS,9bS,11aS)-1-[(2R,4E)-5-(5-bromothiophen-2-yl)-2-hydroxy-3-oxopent-4-en-2-yl]-11a-methyl-3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}methyl)-4-phenyl-1,2λ⁵,5-oxadiazol-2-one
null
null
null
InChI=1S/C22H28O2S4/c23-21(17-7-3-1-4-8-17)15-26-13-19-11-25-12-20(28-19)14-27-16-22(24)18-9-5-2-6-10-18/h1-10,19-24H,11-16H2
ADUYRTRZZQVLSH-UHFFFAOYSA-N
OC(CSCC1CSCC(CSCC(O)C2=CC=CC=C2)S1)C1=CC=CC=C1
C22H28O2S4
null
null
2-{[(6-{[(2-hydroxy-2-phenylethyl)sulfanyl]methyl}-1,4-dithian-2-yl)methyl]sulfanyl}-1-phenylethan-1-ol
null
null
null
InChI=1S/C21H23IN4O3/c1-14-4-5-16(10-17(14)12-23-21(27)29-3)20-24-13-26(25-20)19-7-6-18(22)11-15(19)8-9-28-2/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,23,27)
ADUZSQOAOPPGKF-UHFFFAOYSA-N
COCCC1=C(C=CC(I)=C1)N1C=NC(=N1)C1=CC(CNC(=O)OC)=C(C)C=C1
C21H23IN4O3
null
null
methyl N-[(5-{1-[4-iodo-2-(2-methoxyethyl)phenyl]-1H-1,2,4-triazol-3-yl}-2-methylphenyl)methyl]carbamate
null
null
null
InChI=1S/C17H11F5N4S/c1-10-6-24-8-12(26-5-4-23-9-26)14(10)16(19)15(18)11-2-3-13(25-7-11)27-17(20,21)22/h2-9H,1H3
ADVBGHBERNQCOO-UHFFFAOYSA-N
CC1=C(C(F)=C(F)C2=CN=C(SC(F)(F)F)C=C2)C(=CN=C1)N1C=CN=C1
C17H11F5N4S
null
null
4-(1,2-difluoro-2-{6-[(trifluoromethyl)sulfanyl]pyridin-3-yl}ethenyl)-3-(1H-imidazol-1-yl)-5-methylpyridine
null
null
null
InChI=1S/2C26H25N2.C21H13N2.Ir/c2*1-16-14-20-18-8-3-4-9-19(18)24-27-15-21-25-10-5-6-11-26(25,13-7-12-25)22(17(16)2)23(20)28(21)24;1-2-6-15(7-3-1)16-10-11-18-19(14-16)17-8-4-5-9-20(17)23-21(18)12-13-22-23;/h2*3-4,8,14-15H,5-7,10-13H2,1-2H3;1-8,10-14H;/q3*-1;+3/i2*2D3;;
ADVDIUKBGDVHFA-HDJPHVNYSA-N
C1(=C(C2=C3C(C4=C5[C-]([Ir+3]67([C-]8=CC=CC9=C8N8[N]6=CC=C8C6=CC=C(C8=CC=CC=C8)C=C96)([C-]6=CC=CC8=C6C6=[N]7C=C7C9%10C(C%11=C(C8=CC(=C%11C([2H])([2H])[2H])C)N67)(CCC9)CCCC%10)[N]6=C5N3C(C35C2(CCC3)CCCC5)=C6)=CC=C4)=C1)C([2H])([2H])[2H])C
C73H63IrN6
null
null
null
null
null
null
InChI=1S/C19H25N7O5S/c1-6-8-14-10-30-24-17(31-14)15-16(13(5)23-26(15)7-2)32(28,29)25-19(27)22-18-20-11(3)9-12(4)21-18/h8-9H,6-7,10H2,1-5H3,(H2,20,21,22,25,27)/b14-8-
ADVJZOXTTZWDST-ZSOIEALJSA-N
CC\C=C1\CON=C(O1)C1=C(C(C)=NN1CC)[S](=O)(=O)NC(=O)NC1=NC(C)=CC(C)=N1
C19H25N7O5S
null
null
1-(4,6-dimethylpyrimidin-2-yl)-3-({1-ethyl-3-methyl-5-[(5Z)-5-propylidene-5,6-dihydro-1,4,2-dioxazin-3-yl]-1H-pyrazol-4-yl}sulfonyl)urea
null
null
null
InChI=1S/C22H21BrN6O/c1-4-5-16-7-9-21(19(23)12-16)28-11-10-20(24-28)17-8-6-15(2)18(13-17)14-29-22(30)27(3)25-26-29/h4,6-13H,1,5,14H2,2-3H3
ADVKZQZFYJECGW-UHFFFAOYSA-N
CN1N=NN(CC2=C(C)C=CC(=C2)C2=NN(C=C2)C2=C(Br)C=C(CC=C)C=C2)C1=O
C22H21BrN6O
null
null
1-[(5-{1-[2-bromo-4-(prop-2-en-1-yl)phenyl]-1H-pyrazol-3-yl}-2-methylphenyl)methyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H23BrN6O3/c1-14(2)16-6-5-7-19(29-22(30)27(3)25-26-29)17(16)13-32-20-9-8-15(12-18(20)23)28-11-10-24-21(28)31-4/h5-12,14H,13H2,1-4H3
ADVLSZZOCSDGDA-UHFFFAOYSA-N
COC1=NC=CN1C1=CC(Br)=C(OCC2=C(C=CC=C2C(C)C)N2N=NN(C)C2=O)C=C1
C22H23BrN6O3
null
null
1-(2-{[2-bromo-4-(2-methoxy-1H-imidazol-1-yl)phenoxy]methyl}-3-(propan-2-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H25FN4O3/c1-17-14-29(16-27-17)22-10-5-18(13-23(22)32-2)12-19-4-3-11-30-24(19)28-33-25(30,15-31)20-6-8-21(26)9-7-20/h5-10,12-14,16,31H,3-4,11,15H2,1-2H3/b19-12+/t25-/m0/s1
ADVSCLOHXCBWQC-OOZHPRAUSA-N
CC1=CN(C=N1)C2=C(C=C(C=C2)/C=C/3\CCCN4C3=NO[C@@]4(CO)C5=CC=C(C=C5)F)OC
C25H25FN4O3
CC1=CN(C=N1)C2=C(C=C(C=C2)C=C3CCCN4C3=NOC4(CO)C5=CC=C(C=C5)F)OC
[(3R,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
[(3R,8E)-3-(4-fluorophenyl)-8-{[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]methylidene}-3H,5H,6H,7H,8H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
{"alternativeParents":["CHEMONTID:0003999","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0000128","CHEMONTID:0001100","CHEMONTID:0000195","CHEMONTID:0001031","CHEMONTID:0002311","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0002452","CHEMONTID:0000007","CHEMONTID:0004140","CHEMONTID:000413...
null
null
InChI=1S/C19H21F4N5O4S/c1-3-7-26-33(29,30)17-16(27-14-6-5-12(31-4-2)10-28(14)17)13-8-25-15(9-24-13)32-11-19(22,23)18(20)21/h5-6,8-10,18,26H,3-4,7,11H2,1-2H3
ADVVQTNUDYKBRP-UHFFFAOYSA-N
CCCN[S](=O)(=O)C1=C(N=C2C=CC(OCC)=CN12)C1=NC=C(OCC(F)(F)C(F)F)N=C1
C19H21F4N5O4S
null
null
6-ethoxy-N-propyl-2-[5-(2,2,3,3-tetrafluoropropoxy)pyrazin-2-yl]imidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C17H30N2O3/c1-17(2,3)16(21)18-8-4-5-15(20)22-10-9-19-12-13-6-7-14(19)11-13/h13-14H,4-12H2,1-3H3,(H,18,21)
ADVYPOMJZXSKOM-UHFFFAOYSA-N
CC(C)(C)C(=O)NCCCC(=O)OCCN1CC2CCC1C2
C17H30N2O3
CC(C)(C)C(=O)NCCCC(=O)OCCN1CC2CCC1C2
null
2-{2-azabicyclo[2.2.1]heptan-2-yl}ethyl 4-(2,2-dimethylpropanamido)butanoate
null
null
null
InChI=1S/C23H23ClN2O4/c1-14-19(23(28)29-2)9-17(12-26-14)21(11-25)20(16-5-7-18(24)8-6-16)10-22(27)30-13-15-3-4-15/h5-9,12,15,20-21H,3-4,10,13H2,1-2H3/t20-,21-/m1/s1
ADVZGBZZWJFVGI-VSVVGSIZSA-N
COC(=O)C1=CC(=CN=C1C)[C@@H](C#N)[C@H](CC(=O)OCC1CC1)C1=CC=C(Cl)C=C1
C23H23ClN2O4
null
null
methyl 5-[(1S,2S)-2-(4-chlorophenyl)-1-cyano-4-(cyclopropylmethoxy)-4-oxobutyl]-2-methylpyridine-3-carboxylate
null
null
null
InChI=1S/C18H18F6N4O4S/c1-3-33(30,31)13-5-4-11(26-9-25-2)6-12(13)28-10-27-14(7-15(28)29)32-8-17(20,21)16(19)18(22,23)24/h4-7,9-10,16H,3,8H2,1-2H3,(H,25,26)
ADVZGGYEKZKPQY-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(C=C(C=C1)N=CNC)N1C=NC(OCC(F)(F)C(F)C(F)(F)F)=CC1=O
C18H18F6N4O4S
null
null
N'-[4-(ethanesulfonyl)-3-[4-(2,2,3,4,4,4-hexafluorobutoxy)-6-oxo-1,6-dihydropyrimidin-1-yl]phenyl]-N-methylmethanimidamide
null
null
null
InChI=1S/C31H40FN7O2/c1-20(2)27-16-37(3)10-11-39(27)15-21-12-25(22-8-9-22)35-26(13-21)30(40)34-24-7-5-6-23(14-24)31(17-41-18-31)28(32)29-36-33-19-38(29)4/h5-7,12-14,19-20,22,27-28H,8-11,15-18H2,1-4H3,(H,34,40)/t27-,28-/m1/s1
ADWBUODILRPWSO-VSGBNLITSA-N
CC(C)[C@H]1CN(CCN1CC2=CC(=NC(=C2)C(=O)NC3=CC=CC(=C3)C4(COC4)[C@@H](C5=NN=CN5C)F)C6CC6)C
C31H40FN7O2
CC(C)C1CN(CCN1CC2=CC(=NC(=C2)C(=O)NC3=CC=CC(=C3)C4(COC4)C(C5=NN=CN5C)F)C6CC6)C
6-cyclopropyl-N-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]pyridine-2-carboxamide
6-cyclopropyl-N-(3-{3-[(S)-fluoro(4-methyl-4H-1,2,4-triazol-3-yl)methyl]oxetan-3-yl}phenyl)-4-{[(2S)-4-methyl-2-(propan-2-yl)piperazin-1-yl]methyl}pyridine-2-carboxamide
null
null
null
InChI=1S/C20H13ClF6N6O3S/c1-32-18(34)33(31-30-32)12-4-3-5-13(35-2)11(12)8-36-17-29-14(16(21)37-17)10-6-9(19(22,23)24)7-28-15(10)20(25,26)27/h3-7H,8H2,1-2H3
ADWCLMPYQVEVBG-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC(=C(Cl)S1)C1=C(N=CC(=C1)C(F)(F)F)C(F)(F)F
C20H13ClF6N6O3S
null
null
1-{2-[({4-[2,5-bis(trifluoromethyl)pyridin-3-yl]-5-chloro-1,3-thiazol-2-yl}oxy)methyl]-3-methoxyphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C12H11N.BrH/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;/h1-10,13H;1H
ADWDNOJZWIDEOT-UHFFFAOYSA-N
C1=CC=C(C=C1)NC2=CC=CC=C2.Br
C12H12BrN
C1=CC=C(C=C1)NC2=CC=CC=C2.Br
N-phenylaniline;hydrobromide
N-phenylaniline hydrobromide
{"alternativeParents":["CHEMONTID:0002453","CHEMONTID:0003610","CHEMONTID:0003930","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000284","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0000284","substituents":["Aniline or substituted ...
{"gb":5,"us":2}
null
InChI=1S/2C24H52P.4Br.Mn/c2*1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4;;;;;/h2*5-24H2,1-4H3;;;;;/q2*+1;4*-1;+2
ADWGFCJZGLKXTP-UHFFFAOYSA-N
[Br-][Mn++]([Br-])([Br-])[Br-].CCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC |(6.46,1.54,;8,1.54,;9.54,1.54,;8,,;8,3.08,;,12.62,;1.33,13.39,;2.67,12.62,;4,13.39,;5.33,12.62,;6.67,13.39,;8,12.62,;9.34,11.85,;10.67,12.62,;12,11.85,;13.34,12.62,;14.67,11.85,;16,12.62,;8.77,13.96,;8,15.29,;8.77,16.62,;8,17.96,;8.77,19.29,;8,20.62,;7.23...
C48H104Br4MnP2
null
null
null
null
null
null
InChI=1S/2C25H22P2.2C2HF3O2.2Ag/c2*1-5-13-22(14-6-1)26(23-15-7-2-8-16-23)21-27(24-17-9-3-10-18-24)25-19-11-4-12-20-25;2*3-2(4,5)1(6)7;;/h2*1-20H,21H2;2*(H,6,7);;/q;;;;2*+1/p-2
ADWIFOWQBWVDNK-UHFFFAOYSA-L
FC(F)(F)C1=[O]/[Ag+]2([O-]\C(=[O]/[Ag+]3([O-]\1)[P](C[P]3(C1=CC=CC=C1)C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C(F)(F)F)[P](C[P]2(C1=CC=CC=C1)C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C54H44Ag2F6O4P4
null
null
null
null
null
null
InChI=1S/C23H33N5O4/c1-14-11-28(16(3)13-29)23(31)17-8-7-9-18(21(17)32-20(14)12-26(4)5)24-22(30)19-10-15(2)25-27(19)6/h7-10,14,16,20,29H,11-13H2,1-6H3,(H,24,30)/t14-,16+,20-/m0/s1
ADWJBSWPWOPVMW-NBQZKYEYSA-N
C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@H]1CN(C)C)[C@H](C)CO
C23H33N5O4
CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)OC1CN(C)C)C(C)CO
N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethylpyrazole-3-carboxamide
N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-10-yl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
{"alternativeParents":["CHEMONTID:0004207","CHEMONTID:0000128","CHEMONTID:0002448","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0000347","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000286","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:000415...
null
null
InChI=1S/C23H33N5O4/c1-14-11-28(16(3)13-29)23(31)17-8-7-9-18(21(17)32-20(14)12-26(4)5)24-22(30)19-10-15(2)25-27(19)6/h7-10,14,16,20,29H,11-13H2,1-6H3,(H,24,30)/t14-,16+,20-/m1/s1
ADWJBSWPWOPVMW-PTSWNOGYSA-N
C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@@H]1CN(C)C)[C@@H](C)CO
C23H33N5O4
CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)OC1CN(C)C)C(C)CO
N-[(2S,3R)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethylpyrazole-3-carboxamide
N-[(2S,3R)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-10-yl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
{"alternativeParents":["CHEMONTID:0004207","CHEMONTID:0000128","CHEMONTID:0002448","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0000347","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000286","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
null
null
InChI=1S/C28H29F3N2O5/c1-32-14-19-20(15-34)26(35)24-21(13-22(36-2)33-25(24)37-3)38-27(26,23(19)16-7-5-4-6-8-16)17-9-11-18(12-10-17)28(29,30)31/h4-13,19-20,23,32,34-35H,14-15H2,1-3H3/t19-,20-,23+,26+,27-/m0/s1
ADWNHGBEACSCDU-GJAWZJMUSA-N
CNC[C@H]1[C@H](CO)[C@@]2(O)C3=C(OC)N=C(OC)C=C3O[C@]2([C@@H]1C1=CC=CC=C1)C1=CC=C(C=C1)C(F)(F)F
C28H29F3N2O5
null
null
(2R,3R,4R,5S,6R)-3-(hydroxymethyl)-10,12-dimethoxy-4-[(methylamino)methyl]-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-11-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-2-ol
null
null
null
InChI=1S/C25H21ClF5N3O2/c26-19-6-4-17(25(29,30)31)13-16(19)14-23(35)34-10-8-15(9-11-34)12-18-5-7-22(33-32-18)36-24-20(27)2-1-3-21(24)28/h1-7,13,15H,8-12,14H2
ADWOIXSYDMMMCU-UHFFFAOYSA-N
FC1=CC=CC(F)=C1OC1=CC=C(CC2CCN(CC2)C(=O)CC2=CC(=CC=C2Cl)C(F)(F)F)N=N1
C25H21ClF5N3O2
null
null
2-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-{[6-(2,6-difluorophenoxy)pyridazin-3-yl]methyl}piperidin-1-yl)ethan-1-one
null
null
null
InChI=1S/C23H30FNO2/c1-14-4-3-5-16(19(14)24)11-22(2)6-7-25(21(22)26)20-17-8-15-9-18(20)13-23(27,10-15)12-17/h3-5,15,17-18,20,27H,6-13H2,1-2H3
ADWOSZPIEVNJJG-UHFFFAOYSA-N
CC1=CC=CC(CC2(C)CCN(C3C4CC5CC3CC(O)(C5)C4)C2=O)=C1F
C23H30FNO2
CC1=CC=CC(CC2(C)CCN(C3C4CC5CC3CC(O)(C5)C4)C2=O)=C1F
3-[(2-fluoro-3-methylphenyl)methyl]-1-(5-hydroxy-2-adamantyl)-3-methylpyrrolidin-2-one
3-[(2-fluoro-3-methylphenyl)methyl]-1-(5-hydroxyadamantan-2-yl)-3-methylpyrrolidin-2-one
{"alternativeParents":["CHEMONTID:0001091","CHEMONTID:0003031","CHEMONTID:0003449","CHEMONTID:0001031","CHEMONTID:0001664","CHEMONTID:0001670","CHEMONTID:0000160","CHEMONTID:0001292","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
{"ca":2,"ep":2,"il":1,"no":1,"us":2,"wo":1}
null
InChI=1S/C30H29N7O11S2/c1-4-5-36-9-14(22(40)13-6-17(38)18(39)7-16(13)36)23(41)32-8-12-10-49-26-20(25(43)37(26)21(12)27(44)45)34-24(42)19(15-11-50-29(31)33-15)35-48-30(2,3)28(46)47/h4,6-7,9,11,20,26,38-39H,1,5,8,10H2,2-3H3,(H2,31,33)(H,32,41)(H,34,42)(H,44,45)(H,46,47)/b35-19-/t20-,26-/m1/s1
ADWQOOYLUYUOEH-JBFSZYMMSA-N
[H][C@]12SCC(CNC(=O)C3=CN(CC=C)C4=CC(O)=C(O)C=C4C3=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C(O)=O)\C1=CSC(N)=N1)C(O)=O
C30H29N7O11S2
[H]C12SCC(CNC(=O)C3=CN(CC=C)C4=CC(O)=C(O)C=C4C3=O)=C(N1C(=O)C2NC(=O)C(=NOC(C)(C)C(O)=O)C1=CSC(N)=N1)C(O)=O
null
(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetamido]-3-({[6,7-dihydroxy-4-oxo-1-(prop-2-en-1-yl)-1,4-dihydroquinolin-3-yl]formamido}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
null
null
null
InChI=1S/C6H7P.C5H5.C2H5.NO.Re/c7-6-4-2-1-3-5-6;1-2-4-5-3-1;2*1-2;/h1-5H,7H2;1-5H;1H2,2H3;;/q;2*-1;2*+1
ADWRMLJWRDYTIM-UHFFFAOYSA-N
[Re+]1234([CH2-]C)([PH2]C5=CC=CC=C5)([N]#[O+])[CH-]5[CH]1=[CH]2[CH]3=[CH]45
C13H17NOPRe
[Re+]1234([CH2-]C)([PH2]C5=CC=CC=C5)([N]#[O+])[CH-]5[CH]1=[CH]2[CH]3=[CH]45
null
null
null
null
null
InChI=1S/C23H22FN3O6S.C2HF3O2/c1-12(27-10-15(9-25)33-23(27)30)16-4-3-5-17-19(21(22(28)29)26-20(16)17)13-6-7-14(18(24)8-13)11-34(2,31)32;3-2(4,5)1(6)7/h3-8,10,12,26H,9,11,25H2,1-2H3,(H,28,29);(H,6,7)/t12-;/m0./s1
ADWSIDHXGWKNDF-YDALLXLXSA-N
OC(=O)C(F)(F)F.C[C@H](N1C=C(CN)OC1=O)C1=C2NC(C(O)=O)=C(C2=CC=C1)C1=CC(F)=C(C[S](C)(=O)=O)C=C1
C25H23F4N3O8S
null
null
7-[(1S)-1-[5-(aminomethyl)-2-oxo-2,3-dihydro-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methanesulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid; trifluoroacetic acid
null
null
null
InChI=1S/C13H14N2O3S/c1-19-7-6-10(13(17)18)14-11-8-4-2-3-5-9(8)15-12(11)16/h2-5,10H,6-7H2,1H3,(H,17,18)(H,14,15,16)/t10-/m0/s1
ADWUQJMOTJFVEC-JTQLQIEISA-N
CSCC[C@H](N=C1C(=O)NC2=CC=CC=C12)C(O)=O
C13H14N2O3S
null
null
(2S)-4-(methylsulfanyl)-2-[(2-oxo-2,3-dihydro-1H-indol-3-ylidene)amino]butanoic acid
null
null
null
InChI=1S/C22H32F5NO3/c1-5-17-16(3)28-18(15(2)19(17)31-20(29)30-4)13-11-9-7-6-8-10-12-14-21(23,24)22(25,26)27/h5-14H2,1-4H3
ADWYLITVDIRQDP-UHFFFAOYSA-N
CCC1=C(C)N=C(CCCCCCCCCC(F)(F)C(F)(F)F)C(C)=C1OC(=O)OC
C22H32F5NO3
null
null
3-ethyl-2,5-dimethyl-6-(10,10,11,11,11-pentafluoroundecyl)pyridin-4-yl methyl carbonate
null
null
null
InChI=1S/C18H16BrN3O2/c1-13-16(9-20-22(13)10-14-5-3-2-4-6-14)17(23)12-21-11-15(19)7-8-18(21)24/h2-9,11H,10,12H2,1H3
ADWZLMOYUIJUGH-UHFFFAOYSA-N
CC1=C(C=NN1CC2=CC=CC=C2)C(=O)CN3C=C(C=CC3=O)Br
C18H16BrN3O2
CC1=C(C=NN1CC2=CC=CC=C2)C(=O)CN3C=C(C=CC3=O)Br
1-[2-(1-benzyl-5-methylpyrazol-4-yl)-2-oxoethyl]-5-bromopyridin-2-one
1-[2-(1-benzyl-5-methyl-1H-pyrazol-4-yl)-2-oxoethyl]-5-bromo-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C24H26BrF3N2O3/c1-5-9-14-10-8-11-15-16(14)12-13(4)20(25)18(15)19-21(33-17(31)6-2)22(24(26,27)28)29-30(7-3)23(19)32/h8,10-11,13H,5-7,9,12H2,1-4H3
ADXCODLIQQBJKY-UHFFFAOYSA-N
CCCC1=C2CC(C)C(Br)=C(C2=CC=C1)C1=C(OC(=O)CC)C(=NN(CC)C1=O)C(F)(F)F
C24H26BrF3N2O3
null
null
5-(2-bromo-3-methyl-5-propyl-3,4-dihydronaphthalen-1-yl)-1-ethyl-6-oxo-3-(trifluoromethyl)-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C18H12Br2O3/c1-22-14-8-4-12(5-9-14)16-15(23-18(21)17(16)20)10-11-2-6-13(19)7-3-11/h2-10H,1H3/b15-10-
ADXIFTQPXLRVDN-GDNBJRDFSA-N
COC1=CC=C(C=C1)C\2=C(C(=O)O/C2=C\C3=CC=C(C=C3)Br)Br
C18H12Br2O3
COC1=CC=C(C=C1)C2=C(C(=O)OC2=CC3=CC=C(C=C3)Br)Br
(5Z)-3-bromo-5-[(4-bromophenyl)methylidene]-4-(4-methoxyphenyl)furan-2-one
(5Z)-3-bromo-5-[(4-bromophenyl)methylidene]-4-(4-methoxyphenyl)-2,5-dihydrofuran-2-one
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000128","CHEMONTID:0001098","CHEMONTID:0001029","CHEMONTID:0002223","CHEMONTID:0002354","CHEMONTID:0003626","CHEMONTID:0000050","CHEMONTID:0002864","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0003904","CHEMONTID:0001831","CHEMONTID:000415...
null
null
InChI=1S/C25H20ClF3N2O2/c1-13-6-16(15-4-3-5-18(26)8-15)7-14(2)22(13)23-20(32)10-17(24(23)33)9-19-11-21(25(27,28)29)31-12-30-19/h3-8,11-12,17,23H,9-10H2,1-2H3
ADXMDEOYYCSTTH-UHFFFAOYSA-N
CC1=CC(=CC(C)=C1C1C(=O)CC(CC2=NC=NC(=C2)C(F)(F)F)C1=O)C1=CC(Cl)=CC=C1
C25H20ClF3N2O2
null
null
2-{3'-chloro-3,5-dimethyl-[1,1'-biphenyl]-4-yl}-4-{[6-(trifluoromethyl)pyrimidin-4-yl]methyl}cyclopentane-1,3-dione
null
null
null
InChI=1S/C17H13F3N4O4S/c1-2-29(27,28)14-4-3-5-24(26)16(14)23-10-22-13(7-15(23)25)11-6-12(9-21-8-11)17(18,19)20/h3-10H,2H2,1H3
ADXOHDTWFMCRDN-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N2C=NC(=CC2=O)C2=CN=CC(=C2)C(F)(F)F)[N](=O)=CC=C1
C17H13F3N4O4S
null
null
3-[3-(ethanesulfonyl)-1-oxo-1λ⁵-pyridin-2-yl]-6-[5-(trifluoromethyl)pyridin-3-yl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C79H131N29O13/c1-11-43(9)61(107-68(114)56(36-45-38-96-50-25-15-13-22-47(45)50)102-64(110)52(27-18-32-92-76(83)84)98-63(109)49(80)24-17-31-91-75(81)82)72(118)100-54(29-20-34-94-78(87)88)66(112)104-58(40(3)4)69(115)99-53(28-19-33-93-77(85)86)65(111)105-59(41(5)6)70(116)103-57(37-46-39-97-51-26-16-14-23-48(46)51)...
ADXQKHTYZBEHBI-ZIXXMMHUSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C79H131N29O13
null
null
(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-(1H-indol-3-yl)propanamido]-3-methylpentanamido]-5-carbamimidamidopentanamido]-3-methylbutanamido]-5-carbamimidamidopentanamido]-3-methylbutanamido]-3-...
null
null
null
InChI=1S/C29H22ClN9O/c30-23-14-18(21-7-3-2-6-20(21)17-38-12-4-1-5-13-38)8-9-25(23)34-29(40)28-35-36-37-39(28)26-16-22-19(15-24(26)31)10-11-33-27(22)32/h1-16H,17H2,(H4-,31,32,33,34,40)/p+1
ADXQYRXICUMBTI-UHFFFAOYSA-O
NC1=CC2=C(C=C1N1N=NN=C1C(=O)NC1=C(Cl)C=C(C=C1)C1=C(C[N+]3=CC=CC=C3)C=CC=C1)C(N)=NC=C2
C29H23ClN9O
null
null
1-({3'-chloro-4'-[1-(1,6-diaminoisoquinolin-7-yl)-1H-1,2,3,4-tetrazole-5-amido]-[1,1'-biphenyl]-2-yl}methyl)pyridin-1-ium
null
null
null
InChI=1S/C24H23F3N8O4/c1-14-11-18(30-19-13-20(34-33-19)35-6-9-37-10-7-35)31-23(28-14)39-17-5-4-15(12-16(17)24(25,26)27)29-22(36)32-21-3-2-8-38-21/h2-5,8,11-13H,6-7,9-10H2,1H3,(H2,29,32,36)(H2,28,30,31,33,34)
ADXRORYZGJCWOD-UHFFFAOYSA-N
CC1=CC(=NC(=N1)OC2=C(C=C(C=C2)NC(=O)NC3=CC=CO3)C(F)(F)F)NC4=CC(=NN4)N5CCOCC5
C24H23F3N8O4
CC1=CC(=NC(=N1)OC2=C(C=C(C=C2)NC(=O)NC3=CC=CO3)C(F)(F)F)NC4=CC(=NN4)N5CCOCC5
1-(furan-2-yl)-3-[4-[4-methyl-6-[(3-morpholin-4-yl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl]oxy-3-(trifluoromethyl)phenyl]urea
3-(furan-2-yl)-1-{4-[(4-methyl-6-{[5-(morpholin-4-yl)-1H-pyrazol-3-yl]amino}pyrimidin-2-yl)oxy]-3-(trifluoromethyl)phenyl}urea
null
{"ep":1,"us":1}
null
InChI=1S/C22H21NO5S/c1-15-8-9-19(11-16(15)10-17(12-24)22(25)26-2)27-13-21-23-20(14-29-21)28-18-6-4-3-5-7-18/h3-9,11-12,14,24H,10,13H2,1-2H3
ADXSVBMEYYEMDU-UHFFFAOYSA-N
COC(=O)C(CC1=CC(OCC2=NC(OC3=CC=CC=C3)=CS2)=CC=C1C)=CO
C22H21NO5S
null
null
methyl 3-hydroxy-2-({2-methyl-5-[(4-phenoxy-1,3-thiazol-2-yl)methoxy]phenyl}methyl)prop-2-enoate
null
null
null
InChI=1S/C11H17NO2/c1-4-13-9-6-10(12)8(3)11(7-9)14-5-2/h6-7H,4-5,12H2,1-3H3
ADXWJRXCHDLPFP-UHFFFAOYSA-N
CCOC1=CC(N)=C(C)C(OCC)=C1
C11H17NO2
null
null
3,5-diethoxy-2-methylaniline
null
null
null
InChI=1S/C17H14FN3O3/c1-23-12-5-2-4-11(10-12)16(13-8-9-24-21-13)20-17(22)14-6-3-7-15(18)19-14/h2-10,16H,1H3,(H,20,22)
ADXWNOOEOXQFAX-UHFFFAOYSA-N
COC1=CC=CC(=C1)C(NC(=O)C1=CC=CC(F)=N1)C1=NOC=C1
C17H14FN3O3
null
null
6-fluoro-N-[(3-methoxyphenyl)(1,2-oxazol-3-yl)methyl]pyridine-2-carboxamide
null
null
null
InChI=1S/C20H22ClN3O3/c1-13-4-3-5-14(2)18(13)23-8-10-24(11-9-23)20(27)22-15-6-7-16(19(25)26)17(21)12-15/h3-7,12H,8-11H2,1-2H3,(H,22,27)(H,25,26)
ADYFNHBEKZWWOX-UHFFFAOYSA-N
CC1=CC=CC(C)=C1N1CCN(CC1)C(=O)NC1=CC(Cl)=C(C=C1)C(O)=O
C20H22ClN3O3
CC1=CC=CC(C)=C1N1CCN(CC1)C(=O)NC1=CC(Cl)=C(C=C1)C(O)=O
null
2-chloro-4-{[4-(2,6-dimethylphenyl)piperazine-1-carbonyl]amino}benzoic acid
null
null
null
InChI=1S/C58H49NO/c1-37-13-17-42(18-14-37)53-31-39(3)32-54(43-19-15-38(2)16-20-43)58(53)44-23-28-50-45(33-44)34-46-35-48(26-29-51(46)50)59(47-24-21-41(22-25-47)40-9-5-4-6-10-40)49-27-30-57-55(36-49)52-11-7-8-12-56(52)60-57/h7-8,11-33,35-36,40H,4-6,9-10,34H2,1-3H3
ADYJRJVWCVSJAJ-UHFFFAOYSA-N
CC1=CC=C(C=C1)C1=CC(C)=CC(C2=CC=C(C)C=C2)=C1C1=CC=C2C(CC3=CC(=CC=C23)N(C2=CC=C(C=C2)C2CCCCC2)C2=CC=C3OC4=CC=CC=C4C3=C2)=C1
C58H49NO
CC1=CC=C(C=C1)C1=CC(C)=CC(C2=CC=C(C)C=C2)=C1C1=CC=C2C(CC3=CC(=CC=C23)N(C2=CC=C(C=C2)C2CCCCC2)C2=CC=C3OC4=CC=CC=C4C3=C2)=C1
null
N-(4-cyclohexylphenyl)-N-{7-[4',5-dimethyl-3-(4-methylphenyl)-[1,1'-biphenyl]-2-yl]-9H-fluoren-2-yl}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-amine
null
null
null
InChI=1S/C19H28BrNO3/c1-6-23-15-9-10-21(18(22)24-19(3,4)5)17(12-15)16-8-7-14(20)11-13(16)2/h7-8,11,15,17H,6,9-10,12H2,1-5H3/t15?,17-/m0/s1/i1D3,6D2
ADYKJOOCIILUMU-HPWNGWGBSA-N
[2H]C([2H])([2H])C([2H])([2H])OC1CCN([C@@H](C1)C1=C(C)C=C(Br)C=C1)C(=O)OC(C)(C)C
C19H28BrNO3
[2H]C([2H])([2H])C([2H])([2H])OC1CCN(C(C1)C1=C(C)C=C(Br)C=C1)C(=O)OC(C)(C)C
null
tert-butyl (2S)-2-(4-bromo-2-methylphenyl)-4-[(1,1,2,2,2-²H₅)ethoxy]piperidine-1-carboxylate
null
null
null