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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/C26H34F3N7OS.C4H4O4/c1-25(2,3)23-30-20(26(27,28)29)17-21(31-23)36-14-12-35(13-15-36)11-8-16-38-24-33-32-22(34(24)4)18-9-6-7-10-19(18)37-5;5-3(6)1-2-4(7)8/h6-7,9-10,17H,8,11-16H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
AEQUXMZAXLOTGA-WLHGVMLRSA-N
OC(=O)\C=C\C(O)=O.COC1=C(C=CC=C1)C1=NN=C(SCCCN2CCN(CC2)C2=NC(=NC(=C2)C(F)(F)F)C(C)(C)C)N1C
C30H38F3N7O5S
null
null
(2E)-but-2-enedioic acid; 2-tert-butyl-4-[4-(3-{[5-(2-methoxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}propyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
null
null
null
InChI=1S/C10H13ClN4O/c1-4-16-10(2,3)7-5-8(11)14-15-9(7)12-6-13-15/h5-6H,4H2,1-3H3
AEQVTSQDSYTDAH-UHFFFAOYSA-N
CCOC(C)(C)C1=CC(Cl)=NN2N=CN=C12
C10H13ClN4O
null
null
6-chloro-8-(2-ethoxypropan-2-yl)-[1,2,4]triazolo[1,5-b]pyridazine
null
null
null
InChI=1S/C22H23F2NO2/c1-14(2)22(26)27-9-8-20(17-10-18(23)12-19(24)11-17)21(13-25)16-6-4-15(3)5-7-16/h4-7,10-12,14,20-21H,8-9H2,1-3H3/t20-,21+/m0/s1
AEQYXDQGVUVGAJ-LEWJYISDSA-N
CC(C)C(=O)OCC[C@H]([C@H](C#N)C1=CC=C(C)C=C1)C1=CC(F)=CC(F)=C1
C22H23F2NO2
null
null
(3R,4S)-4-cyano-3-(3,5-difluorophenyl)-4-(4-methylphenyl)butyl 2-methylpropanoate
null
null
null
InChI=1S/C14H20N6O5/c1-5(2)7(13(21)22)15-9-10(16-8(6(3)4)14(23)24)18-12-11(17-9)19-25-20-12/h5-8H,1-4H3,(H,21,22)(H,23,24)(H,15,17,19)(H,16,18,20)/t7-,8-/m0/s1
AERBCYKBQGJAHF-YUMQZZPRSA-N
CC(C)[C@H](NC1=NC2=NON=C2N=C1N[C@@H](C(C)C)C(O)=O)C(O)=O
C14H20N6O5
CC(C)C(NC1=NC2=NON=C2N=C1NC(C(C)C)C(O)=O)C(O)=O
(2S)-2-[[5-[[(1S)-1-carboxy-2-methylpropyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]-3-methylbutanoic acid
(2S)-2-[(6-{[(1S)-1-carboxy-2-methylpropyl]amino}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)amino]-3-methylbutanoic acid
{"alternativeParents":["CHEMONTID:0004146","CHEMONTID:0001694","CHEMONTID:0003886","CHEMONTID:0000346","CHEMONTID:0004144","CHEMONTID:0002056","CHEMONTID:0004140","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0002449"],"directParent":"CHEMONTID:0004310","...
{"jp":1,"us":1}
null
InChI=1S/C12H14N2O4S/c1-4-19-9-5-10(16)14(11(9)18-8(3)15)12-13-6-7(2)17-12/h5-6,11H,4H2,1-3H3
AERDRNTWAZTJRT-UHFFFAOYSA-N
CCSC1=CC(=O)N(C1OC(C)=O)C1=NC=C(C)O1
C12H14N2O4S
null
null
3-(ethylsulfanyl)-1-(5-methyl-1,3-oxazol-2-yl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl acetate
null
null
null
InChI=1S/C4H10N2O.ClH/c1-3(2)4(5)6-7;/h3,7H,1-2H3,(H2,5,6);1H
AERDUMGSGZFDGT-UHFFFAOYSA-N
CC(C)C(=NO)N.Cl
C4H11ClN2O
CC(C)C(=NO)N.Cl
N'-hydroxy-2-methylpropanimidamide;hydrochloride
N-hydroxy-2-methylpropanimidamide hydrochloride
{"alternativeParents":["CHEMONTID:0004603","CHEMONTID:0003921","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002760","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0000007","substituents":["Amidoxime","Organic oxygen compound","Hydrocarbon...
{"gb":2}
null
InChI=1S/C20H20INO3/c1-3-23-20(24-4-2,15-10-6-5-7-11-15)18-14-22-19(25-18)16-12-8-9-13-17(16)21/h5-14H,3-4H2,1-2H3
AERFZRGCGUEUAY-UHFFFAOYSA-N
CCOC(OCC)(C1=CN=C(O1)C1=C(I)C=CC=C1)C1=CC=CC=C1
C20H20INO3
null
null
5-[diethoxy(phenyl)methyl]-2-(2-iodophenyl)-1,3-oxazole
null
null
null
InChI=1S/C25H29F2N5O/c1-32(2)23-14-24(31-22-6-4-3-5-19(22)23)29-17-9-7-16(8-10-17)15-28-25(33)30-18-11-12-20(26)21(27)13-18/h3-6,11-14,16-17H,7-10,15H2,1-2H3,(H,29,31)(H2,28,30,33)/t16-,17+
AERMPPLWECCQOT-CALCHBBNSA-N
CN(C)C1=CC(N[C@@H]2CC[C@H](CNC(=O)NC3=CC(F)=C(F)C=C3)CC2)=NC2=C1C=CC=C2
C25H29F2N5O
CN(C)C1=CC(NC2CCC(CNC(=O)NC3=CC(F)=C(F)C=C3)CC2)=NC2=C1C=CC=C2
null
1-(3,4-difluorophenyl)-3-{[(1s,4s)-4-{[4-(dimethylamino)quinolin-2-yl]amino}cyclohexyl]methyl}urea
null
{"ep":1}
null
InChI=1S/C18H24F2O2/c1-3-11-21-15-9-10-16(18(20)17(15)19)22-12-14-7-5-13(4-2)6-8-14/h4,9-10,13-14H,2-3,5-8,11-12H2,1H3/t13-,14-
AERODTAUXGPVJO-HDJSIYSDSA-N
CCCOC1=C(F)C(F)=C(OC[C@H]2CC[C@@H](CC2)C=C)C=C1
C18H24F2O2
null
null
2,3-difluoro-1-propoxy-4-{[(1r,4r)-4-ethenylcyclohexyl]methoxy}benzene
null
null
null
InChI=1S/C9H10N4/c1-13-9(11-6-12-13)7-2-4-8(10)5-3-7/h2-6H,10H2,1H3
AERSOWFPNLPEAA-UHFFFAOYSA-N
CN1C(=NC=N1)C2=CC=C(C=C2)N
C9H10N4
CN1C(=NC=N1)C2=CC=C(C=C2)N
4-(2-methyl-1,2,4-triazol-3-yl)aniline
null
{"alternativeparents":["CHEMONTID:0000284","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0004150"],"class":"CHEMONTID:0000436","directparent":"CHEMONTID:0003314","intermediatenodes":["CHEMONTID:0002183"],"kingdom":"CHEMONTID:0000000","molecularframework":"Aromatic heteromonocyclic compounds","s...
null
null
InChI=1S/C31H37NO5/c1-34-26-5-4-21-11-25-23-13-28(36-3)27(35-2)12-22(23)6-7-32(25)17-24(21)29(26)37-30(33)31-14-18-8-19(15-31)10-20(9-18)16-31/h4-5,12-13,18-20,25H,6-11,14-17H2,1-3H3
AERVYUNAHQEIGU-UHFFFAOYSA-N
COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC(=O)C56CC7CC(C5)CC(C7)C6
C31H37NO5
COc1cc2c(cc1OC)C1Cc3ccc(OC)c(OC(=O)C45CC6CC(CC(C6)C4)C5)c3CN1CC2
(2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) adamantane-1-carboxylate
3,10,11-trimethoxy-7,8,12b,13-tetrahydro-5H-6-azatetraphen-4-yl adamantane-1-carboxylate
null
null
null
InChI=1S/C43H79N15O15/c1-5-21(2)32(57-35(65)24(46)19-30(47)61)40(70)58-33(23(4)60)41(71)54-27(13-10-18-50-43(48)49)38(68)56-29(20-59)39(69)53-25(11-6-8-16-44)36(66)51-22(3)34(64)52-26(12-7-9-17-45)37(67)55-28(42(72)73)14-15-31(62)63/h21-29,32-33,59-60H,5-20,44-46H2,1-4H3,(H2,47,61)(H,51,66)(H,52,64)(H,53,69)(H,54,71)(H...
AERWPWCCFKZOHH-FPQUOZIYSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C43H79N15O15
null
null
(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S,3S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-methylpentanamido]-3-hydroxybutanamido]-5-carbamimidamidopentanamido]-3-hydroxypropanamido]hexanamido]propanamido]hexanamido]pentanedioic acid
null
null
null
InChI=1S/C21H21ClO2S/c1-4-14-8-12(2)17(15-6-5-7-16(22)9-15)10-18(14)20-19(23)11-25-13(3)21(20)24/h5-10,13,24H,4,11H2,1-3H3
AERWQFAIVLZFDM-UHFFFAOYSA-N
CCC1=C(C=C(C(C)=C1)C1=CC(Cl)=CC=C1)C1=C(O)C(C)SCC1=O
C21H21ClO2S
null
null
4-{3'-chloro-4-ethyl-6-methyl-[1,1'-biphenyl]-3-yl}-5-hydroxy-6-methyl-3,6-dihydro-2H-thiopyran-3-one
null
null
null
InChI=1S/C21H30BrN3O3/c1-13(2)25-19(16-9-8-10-23-18(16)14(3)27-7)17(20(22)24-25)11-21(5,6)12-28-15(4)26/h8-10,13-14H,11-12H2,1-7H3/t14-/m0/s1
AERZSZSMFAJRSI-AWEZNQCLSA-N
CO[C@@H](C)C1=C(C=CC=N1)C1=C(CC(C)(C)COC(C)=O)C(Br)=NN1C(C)C
C21H30BrN3O3
COC(C)C1=C(C=CC=N1)C1=C(CC(C)(C)COC(C)=O)C(Br)=NN1C(C)C
null
3-(3-bromo-5-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-1-(propan-2-yl)-1H-pyrazol-4-yl)-2,2-dimethylpropyl acetate
null
null
null
InChI=1S/C24H28F2N2O3S/c1-4-28(32(30,31)15-17-7-9-18(25)10-8-17)19-11-20-23(21(26)12-19)27(14-16-5-6-16)22(29)13-24(20,2)3/h7-12,16H,4-6,13-15H2,1-3H3
AESBCEQTXNUXGC-UHFFFAOYSA-N
CCN(C1=CC(F)=C2N(CC3CC3)C(=O)CC(C)(C)C2=C1)[S](=O)(=O)CC1=CC=C(F)C=C1
C24H28F2N2O3S
null
null
N-[1-(cyclopropylmethyl)-8-fluoro-4,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]-N-ethyl-1-(4-fluorophenyl)methanesulfonamide
null
null
null
InChI=1S/C28H49N9O16/c1-10(29)21(45)31-11(2)22(46)32-14(6-38)23(47)33-15(7-39)24(48)34-16(8-40)25(49)35-17(9-41)26(50)37-19(12(3)42)27(51)30-5-18(44)36-20(13(4)43)28(52)53/h10-17,19-20,38-43H,5-9,29H2,1-4H3,(H,30,51)(H,31,45)(H,32,46)(H,33,47)(H,34,48)(H,35,49)(H,36,44)(H,37,50)(H,52,53)/t10-,11-,12+,13+,14-,15-,16-,17...
AESDCOADGBQUQG-FWKKQFEBSA-N
C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C)N)[C@@H](C)O)C(O)=O
C28H49N9O16
null
null
(2S,3R)-2-{2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]propanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]acetamido}-3-hydroxybutanoic acid
null
null
null
InChI=1S/2C16H36NP2S2.Pt/c2*1-9-13(5)18(20,14(6)10-2)17-19(21,15(7)11-3)16(8)12-4;/h2*13-16H,9-12H2,1-8H3;/q2*-1;+2
AESIKLMQFZCEEV-UHFFFAOYSA-N
CCC(C)[P]1(=[S][Pt++]2([S]=[P]([N-]1)(C(C)CC)C(C)CC)[S]=[P]([N-][P](=[S]2)(C(C)CC)C(C)CC)(C(C)CC)C(C)CC)C(C)CC
C32H72N2P4PtS4
null
null
null
null
null
null
InChI=1S/C24H25BrN4O2S/c1-6-22-18(12-23(25)32-22)17-10-16(4)21(11-15(17)3)31-13-19-14(2)8-7-9-20(19)29-24(30)28(5)26-27-29/h7-12H,6,13H2,1-5H3
AESJCXMMEGSXPC-UHFFFAOYSA-N
CCC1=C(C=C(Br)S1)C1=CC(C)=C(OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)C=C1C
C24H25BrN4O2S
null
null
1-(2-{[4-(5-bromo-2-ethylthiophen-3-yl)-2,5-dimethylphenoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H16O2/c1-18-16-9-8-13-12-5-3-2-4-11(12)6-7-14(13)15(16)10-17/h6-10H,2-5H2,1H3
AESLLDXYHALABZ-UHFFFAOYSA-N
COC1=CC=C2C3=C(CCCC3)C=CC2=C1C=O
C16H16O2
null
null
2-methoxy-5,6,7,8-tetrahydrophenanthrene-1-carbaldehyde
null
null
null
InChI=1S/C18H18Cl2N6O/c1-11-10-26(18(27)22-17-6-5-16(20)23-24-17)12(2)9-25(11)14-4-3-13(8-21)15(19)7-14/h3-7,11-12H,9-10H2,1-2H3,(H,22,24,27)/t11-,12+/m0/s1
AESPIBSWIQVTMS-NWDGAFQWSA-N
C[C@@H]1CN([C@@H](C)CN1C(=O)NC1=CC=C(Cl)N=N1)C1=CC(Cl)=C(C=C1)C#N
C18H18Cl2N6O
null
null
(2R,5S)-4-(3-chloro-4-cyanophenyl)-N-(6-chloropyridazin-3-yl)-2,5-dimethylpiperazine-1-carboxamide
null
null
null
InChI=1S/C30H27N7O3S/c31-26(38)29-35-24(25(41-29)18-6-3-7-19(15-18)28-36-37-30(32)40-28)27(39)34-22-13-11-17(12-14-22)23-10-2-1-5-20(23)16-33-21-8-4-9-21/h1-3,5-7,10-15,21,33H,4,8-9,16H2,(H2,31,38)(H2,32,37)(H,34,39)
AESVBTMODFKMPV-UHFFFAOYSA-N
NC(=O)C1=NC(C(=O)NC2=CC=C(C=C2)C2=C(CNC3CCC3)C=CC=C2)=C(S1)C1=CC(=CC=C1)C1=NN=C(N)O1
C30H27N7O3S
null
null
5-[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-N4-{2'-[(cyclobutylamino)methyl]-[1,1'-biphenyl]-4-yl}-1,3-thiazole-2,4-dicarboxamide
null
null
null
InChI=1S/C27H27FN2O5/c1-3-34-26(32)27(14-15-30(17-27)25(31)22-6-4-5-7-24(22)33-2)18-35-21-12-13-23(29-16-21)19-8-10-20(28)11-9-19/h4-13,16H,3,14-15,17-18H2,1-2H3/t27-/m1/s1
AESYZEBXGRCOAK-HHHXNRCGSA-N
CCOC(=O)[C@]1(COC2=CN=C(C=C2)C2=CC=C(F)C=C2)CCN(C1)C(=O)C1=C(OC)C=CC=C1
C27H27FN2O5
null
null
ethyl (3R)-3-({[6-(4-fluorophenyl)pyridin-3-yl]oxy}methyl)-1-(2-methoxybenzoyl)pyrrolidine-3-carboxylate
null
null
null
InChI=1S/C21H16ClN3O2S/c1-27-18-12-14(22)11-17(23-18)20-24-19(16-8-10-28-21(16)25-20)15-7-3-2-5-13(15)6-4-9-26/h2-3,5,7,11-12,26H,8-10H2,1H3
AETAMCSBVXZAEJ-UHFFFAOYSA-N
COC1=NC(=CC(Cl)=C1)C1=NC(=C2CCSC2=N1)C1=C(C=CC=C1)C#CCO
C21H16ClN3O2S
null
null
3-{2-[2-(4-chloro-6-methoxypyridin-2-yl)-5H,6H-thieno[2,3-d]pyrimidin-4-yl]phenyl}prop-2-yn-1-ol
null
null
null
InChI=1S/C20H19N3O5/c1-11(24)28-18-17(20(25)23(2)22-19(18)27-4)16-14-9-12(10-21)5-6-13(14)7-8-15(16)26-3/h5-6,9H,7-8H2,1-4H3
AETCEGPEXSCPBG-UHFFFAOYSA-N
COC1=C(C2=CC(=CC=C2CC1)C#N)C1=C(OC(C)=O)C(OC)=NN(C)C1=O
C20H19N3O5
null
null
5-(7-cyano-2-methoxy-3,4-dihydronaphthalen-1-yl)-3-methoxy-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C15H7F4N5O3S/c1-2-9-3-4-12(27-14-20-6-10(16)7-21-14)11(5-9)24-8-13(22-23-24)28(25,26)15(17,18)19/h1,3-8H
AETCVEDAAJMQQZ-UHFFFAOYSA-N
FC1=CN=C(OC2=C(C=C(C=C2)C#C)N2C=C(N=N2)[S](=O)(=O)C(F)(F)F)N=C1
C15H7F4N5O3S
null
null
2-[4-ethynyl-2-(4-trifluoromethanesulfonyl-1H-1,2,3-triazol-1-yl)phenoxy]-5-fluoropyrimidine
null
null
null
InChI=1S/C42H26O/c1-2-12-27(13-3-1)31-16-6-7-17-32(31)42-35-20-10-8-18-33(35)41(34-19-9-11-21-36(34)42)30-22-23-39-37(25-30)38-24-28-14-4-5-15-29(28)26-40(38)43-39/h1-26H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D
AETGDTODNWFQMC-JDLHVYKBSA-N
[2H]C1=C(C(=C(C(=C1[2H])[2H])C2=C(C(=C(C(=C2C3=C4C(=C(C(=C(C4=C(C5=C(C(=C(C(=C53)[2H])[2H])[2H])[2H])C6=C(C7=C(C(=C6[2H])[2H])OC8=C(C9=C(C(=C(C(=C9C(=C78)[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H]
C42H26O
C1=CC=C(C=C1)C2=CC=CC=C2C3=C4C=CC=CC4=C(C5=CC=CC=C53)C6=CC7=C(C=C6)OC8=CC9=CC=CC=C9C=C87
1,3,4,6,7,8,9,10,11-nonadeuterio-2-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
13-{10-[(2',3,3',4,4',5,5',6,6'-²H₉)-[1,1'-biphenyl]-2-yl](1,2,3,4,5,6,7,8-²H₈)anthracen-9-yl}(²H₉)-17-oxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaene
null
null
null
InChI=1S/C25H36FN3O5/c1-7-19(8-2)33-21-14-16(23(31)28-18-11-9-17(26)10-12-18)13-20(22(21)27-15(3)30)29-24(32)34-25(4,5)6/h9-12,14,19-22H,7-8,13H2,1-6H3,(H,27,30)(H,28,31)(H,29,32)/t20-,21+,22+/m0/s1
AETHXROPYDTAKE-BHDDXSALSA-N
CCC(CC)O[C@@H]1C=C(C[C@H](NC(=O)OC(C)(C)C)[C@H]1NC(C)=O)C(=O)NC1=CC=C(F)C=C1
C25H36FN3O5
null
null
tert-butyl N-[(1S,5R,6R)-6-acetamido-3-[(4-fluorophenyl)carbamoyl]-5-(pentan-3-yloxy)cyclohex-3-en-1-yl]carbamate
null
null
null
InChI=1S/C18H16ClF3N2OS2/c1-24(16(25)18(20,21)22)12-5-3-4-11(8-12)17(6-7-27-17)15-13(19)9-23-10-14(15)26-2/h3-5,8-10H,6-7H2,1-2H3
AETKWJRKBYRCMA-UHFFFAOYSA-N
CSC1=CN=CC(Cl)=C1C1(CCS1)C1=CC(=CC=C1)N(C)C(=O)C(F)(F)F
C18H16ClF3N2OS2
null
null
N-(3-{2-[3-chloro-5-(methylsulfanyl)pyridin-4-yl]thietan-2-yl}phenyl)-2,2,2-trifluoro-N-methylacetamide
null
null
null
InChI=1S/C29H37FN4O6/c30-20-12-11-19-16-31-28(38)23-17-34-25(27(37)26(23)36)29(39)33(21-7-6-8-21)18-32(34)13-4-1-2-9-22(35)10-3-5-14-40-24(19)15-20/h11-12,15,17,21-22,35,37H,1-10,13-14,16,18H2,(H,31,38)
AETMBHOODBQCLG-UHFFFAOYSA-N
OC1CCCCCN2CN(C3CCC3)C(=O)C3=C(O)C(=O)C(=CN23)C(=O)NCC2=CC=C(F)C=C2OCCCC1
C29H37FN4O6
null
null
24-cyclobutyl-8-fluoro-16,27-dihydroxy-11-oxa-3,22,24,30-tetraazatetracyclo[20.6.2.0⁵,¹⁰.0²⁶,³⁰]triaconta-1(29),5,7,9,26-pentaene-2,25,28-trione
null
null
null
InChI=1S/C15H20N4O7S2/c1-5-6-28(25,26)8-19-10(27(4,23)24)7-16-12(15(19)22)13(20)11-9(2)17-18(3)14(11)21/h7,21H,5-6,8H2,1-4H3
AETNWAPCCXOKMF-UHFFFAOYSA-N
CCC[S](=O)(=O)CN1C(=O)C(=NC=C1[S](C)(=O)=O)C(=O)C1=C(O)N(C)N=C1C
C15H20N4O7S2
null
null
3-(5-hydroxy-1,3-dimethyl-1H-pyrazole-4-carbonyl)-6-methanesulfonyl-1-[(propane-1-sulfonyl)methyl]-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C24H22BrF4N5O2S/c1-5-20-30-21(22(25)37-20)14-9-16(24(27,28)29)19(10-17(14)26)36-11-15-13(12(2)3)7-6-8-18(15)34-23(35)33(4)31-32-34/h6-10,12H,5,11H2,1-4H3
AETPZACDEYQCNS-UHFFFAOYSA-N
CCC1=NC(=C(Br)S1)C1=CC(=C(OCC2=C(C=CC=C2C(C)C)N2N=NN(C)C2=O)C=C1F)C(F)(F)F
C24H22BrF4N5O2S
null
null
1-(2-{[4-(5-bromo-2-ethyl-1,3-thiazol-4-yl)-5-fluoro-2-(trifluoromethyl)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/C23H23Cl2NO5.C2H2O4/c1-26(2)10-12-31-22-19(18(27)8-6-14-5-7-16(24)17(25)13-14)20(28-3)15-9-11-30-21(15)23(22)29-4;3-1(4)2(5)6/h5-9,11,13H,10,12H2,1-4H3;(H,3,4)(H,5,6)
AETQWOKFDHXXKJ-UHFFFAOYSA-N
OC(=O)C(O)=O.COC1=C2OC=CC2=C(OC)C(C(=O)C=CC2=CC(Cl)=C(Cl)C=C2)=C1OCCN(C)C
C25H25Cl2NO9
null
null
3-(3,4-dichlorophenyl)-1-{6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl}prop-2-en-1-one; oxalic acid
null
null
null
InChI=1S/C9H12F3NO3S/c10-9(11,12)17(14,15)16-8(5-6-13)7-3-1-2-4-7/h7-8H,1-5H2/t8-/m0/s1
AETVAYXLZBWSCH-QMMMGPOBSA-N
FC(F)(F)[S](=O)(=O)O[C@@H](CC#N)C1CCCC1
C9H12F3NO3S
FC(F)(F)S(=O)(=O)OC(CC#N)C1CCCC1
null
(1S)-2-cyano-1-cyclopentylethyl trifluoromethanesulfonate
null
null
null
InChI=1S/C12H27P.4CO.Cr.H3P/c1-4-7-10-13(11-8-5-2)12-9-6-3;4*1-2;;/h4-12H2,1-3H3;;;;;;1H3
AETVORLUPOOSGH-UHFFFAOYSA-N
CCCC[P](CCCC)(CCCC)[Cr]([PH3])(C#[O])(C#[O])(C#[O])C#[O]
C16H30CrO4P2
null
null
null
null
null
null
InChI=1S/C17H17F5N4O4S/c1-2-31(28,29)11-5-12(26-15(27)9-3-4-9)25-14(11)10-6-24-13(7-23-10)30-8-16(18,19)17(20,21)22/h5-7,9,25H,2-4,8H2,1H3,(H,26,27)
AETYRVXECVUCIS-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(NC(NC(=O)C2CC2)=C1)C1=NC=C(OCC(F)(F)C(F)(F)F)N=C1
C17H17F5N4O4S
CCS(=O)(=O)C1=C(NC(NC(=O)C2CC2)=C1)C1=NC=C(OCC(F)(F)C(F)(F)F)N=C1
null
N-[4-(ethanesulfonyl)-5-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-1H-pyrrol-2-yl]cyclopropanecarboxamide
null
null
null
InChI=1S/C19H15BrClF3IN5O2/c1-2-26-17(31)10-6-9(25)7-11(20)15(10)28-18(32)13-8-14(19(22,23)24)29-30(13)16-12(21)4-3-5-27-16/h3-7,13H,2,8H2,1H3,(H,26,31)(H,28,32)
AEUGPXJZYWEICD-UHFFFAOYSA-N
CCNC(=O)C1=C(NC(=O)C2CC(=NN2C2=C(Cl)C=CC=N2)C(F)(F)F)C(Br)=CC(I)=C1
C19H15BrClF3IN5O2
null
null
N-[2-bromo-6-(ethylcarbamoyl)-4-iodophenyl]-1-(3-chloropyridin-2-yl)-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C17H11F3N4O3/c18-17(19,20)11-8-22-13(16(26)24(11)12-3-1-2-6-21-12)14(25)10-7-23-27-15(10)9-4-5-9/h1-3,6-9H,4-5H2
AEUHKSSWFNNRNU-UHFFFAOYSA-N
FC(F)(F)C1=CN=C(C(=O)C2=C(ON=C2)C2CC2)C(=O)N1C1=CC=CC=N1
C17H11F3N4O3
FC(F)(F)C1=CN=C(C(=O)C2=C(ON=C2)C2CC2)C(=O)N1C1=CC=CC=N1
null
3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-1-(pyridin-2-yl)-6-(trifluoromethyl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C26H34O2.Fe/c1-2-28-26(27)15-14-25-22-10-4-3-8-19-16-20-9-5-6-13-24(25)23(18-22)12-7-11-21(20)17-19;/h16-18H,2-15H2,1H3;/q-2;+2
AEUMURANVXIVCM-UHFFFAOYSA-N
[Fe++]123456789[CH]%10=[C]11CCCC[C-]22[CH]3=[C]43CCC[C]5(=[CH]61)[C-]7%10CCCC[C]83=[C]92CCC(=O)OCC |(4.9,4.29,;4.18,1.98,;2.86,1.21,;1.32,1.21,;,1.98,;,6.61,;1.32,7.38,;2.86,7.38,;4.18,6.61,;5.72,6.61,;7.04,5.83,;8.58,5.83,;8.58,1.21,;7.04,1.21,;4.95,,;5.72,1.98,;7.04,2.75,;9.9,2.7,;9.9,6.61,;8.58,7.38,;7.04,7.38,;4.95...
C26H34FeO2
[Fe++]123456789[CH]%10=[C]11CCCC[C-]22[CH]3=[C]43CCC[C]5(=[CH]61)[C-]7%10CCCC[C]83=[C]92CCC(=O)OCC
null
22-(3-ethoxy-3-oxopropyl)-14-ferratridecacyclo[11.9.0.0¹,¹⁴.0⁶,¹⁴.0⁶,¹⁵.0⁷,¹⁴.0⁸,¹⁴.0⁸,¹⁶.0¹²,¹⁴.0¹²,²¹.0¹⁴,¹⁶.0¹⁴,²¹.0¹⁴,²²]docosa-6(15),7,12,21-tetraene-14,14-bis(ylium)-1,16-diuide
null
null
null
InChI=1S/C28H35FN2O2/c1-4-6-18-7-5-8-20(13-18)22-14-21-16-28(2,3)26(23(21)15-24(22)29)30-27(32)33-25-17-31-11-9-19(25)10-12-31/h5,7-8,13-15,19,25-26H,4,6,9-12,16-17H2,1-3H3,(H,30,32)/t25-,26+/m1/s1
AEUMVCBPSVEQCO-FTJBHMTQSA-N
CCCC1=CC(=CC=C1)C2=C(C=C3[C@@H](C(CC3=C2)(C)C)NC(=O)O[C@@H]4CN5CCC4CC5)F
C28H35FN2O2
CCCC1=CC(=CC=C1)C2=C(C=C3C(C(CC3=C2)(C)C)NC(=O)OC4CN5CCC4CC5)F
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-fluoro-2,2-dimethyl-5-(3-propylphenyl)-1,3-dihydroinden-1-yl]carbamate
(3S)-1-azabicyclo[2.2.2]octan-3-yl N-[(1R)-6-fluoro-2,2-dimethyl-5-(3-propylphenyl)-2,3-dihydro-1H-inden-1-yl]carbamate
null
null
null
InChI=1S/C18H19Cl2N3O6/c1-26-11-9-21-18(22-10-11)27-13-4-2-3-12-14(13)15(17(25)28-16(12)24)29-23(7-5-19)8-6-20/h2-4,9-10,15-16,24H,5-8H2,1H3
AEUNQDDBILWTFY-UHFFFAOYSA-N
COC1=CN=C(OC2=C3C(ON(CCCl)CCCl)C(=O)OC(O)C3=CC=C2)N=C1
C18H19Cl2N3O6
null
null
4-{[bis(2-chloroethyl)amino]oxy}-1-hydroxy-5-[(5-methoxypyrimidin-2-yl)oxy]-3,4-dihydro-1H-2-benzopyran-3-one
null
null
null
InChI=1S/C6H12N2.C2H4O2/c7-6-4-2-1-3-5-8-6;1-2(3)4/h1-5H2,(H2,7,8);1H3,(H,3,4)
AEUPTUOERSVEPP-UHFFFAOYSA-N
CC(O)=O.NC1=NCCCCC1
C8H16N2O2
null
null
3,4,5,6-tetrahydro-2H-azepin-7-amine; acetic acid
null
null
null
InChI=1S/C22H25NO4S/c1-15-18-13-17(26-14-16-9-7-6-8-10-16)11-12-19(18)23(20(15)28(5)25)21(24)27-22(2,3)4/h6-13H,14H2,1-5H3/t28-/m1/s1
AEUSOPBAZDSPGW-MUUNZHRXSA-N
CC1=C(N(C(=O)OC(C)(C)C)C2=CC=C(OCC3=CC=CC=C3)C=C12)[S@@](C)=O
C22H25NO4S
CC1=C(N(C(=O)OC(C)(C)C)C2=CC=C(OCC3=CC=CC=C3)C=C12)S(C)=O
null
tert-butyl 5-(benzyloxy)-2-[(R)-methanesulfinyl]-3-methyl-1H-indole-1-carboxylate
null
null
null
InChI=1S/C18H19NO/c1-11-8-13(3)17-14(9-11)10-16(19-18(17)20)15-7-5-4-6-12(15)2/h4-9,16H,10H2,1-3H3,(H,19,20)
AEUTVKIMZCXVGH-UHFFFAOYSA-N
CC1=CC(C)=C2C(=O)NC(CC2=C1)C1=C(C)C=CC=C1
C18H19NO
null
null
6,8-dimethyl-3-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-one
null
null
null
InChI=1S/C44H65N9O14/c1-22(2)18-32(51-39(61)30(46)21-35(57)58)42(64)52-34(20-27-11-15-29(56)16-12-27)41(63)47-23(3)37(59)50-33(19-26-9-13-28(55)14-10-26)40(62)48-24(4)38(60)53-36(25(5)54)43(65)49-31(44(66)67)8-6-7-17-45/h9-16,22-25,30-34,36,54-56H,6-8,17-21,45-46H2,1-5H3,(H,47,63)(H,48,62)(H,49,65)(H,50,59)(H,51,61)(H,...
AEUUKVDRRNUBJM-ZYHUFMTASA-N
CC(C)C[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(O)=O
C44H65N9O14
null
null
(2S)-6-amino-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-4-methylpentanamido]-3-(4-hydroxyphenyl)propanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]propanamido]-3-hydroxybutanamido]hexanoic acid
null
null
null
InChI=1S/C14H10F10N6/c1-5(7-3-9(29-27-7)11(15,16)13(19,20)21)25-26-6(2)8-4-10(30-28-8)12(17,18)14(22,23)24/h3-4H,1-2H3,(H,27,29)(H,28,30)
AEUUPYGHCQOJPD-UHFFFAOYSA-N
CC(=NN=C(C)C1=NNC(=C1)C(F)(F)C(F)(F)F)C1=NNC(=C1)C(F)(F)C(F)(F)F
C14H10F10N6
CC(=NN=C(C)C1=NNC(=C1)C(F)(F)C(F)(F)F)C1=NNC(=C1)C(F)(F)C(F)(F)F
null
5-(1,1,2,2,2-pentafluoroethyl)-3-[1-(2-{1-[5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]ethylidene}hydrazin-1-ylidene)ethyl]-1H-pyrazole
null
null
null
InChI=1S/C6H5Cl2N3O/c7-3-1-10-2-4(8)5(3)6(9)11-12/h1-2,12H,(H2,9,11)
AEUWERJYGCYAFM-UHFFFAOYSA-N
C1=C(C(=C(C=N1)Cl)/C(=N/O)/N)Cl
C6H5Cl2N3O
C1=C(C(=C(C=N1)Cl)C(=NO)N)Cl
3,5-dichloro-N'-hydroxypyridine-4-carboximidamide
3,5-dichloro-N-hydroxypyridine-4-carboximidamide
null
null
null
InChI=1S/C64H64N8O4.C5H3Cl2N.Co.NO2/c1-61(2,3)57(73)69-41-25-17-13-21-37(41)53-45-29-31-47(65-45)54(38-22-14-18-26-42(38)70-58(74)62(4,5)6)49-33-35-51(67-49)56(40-24-16-20-28-44(40)72-60(76)64(10,11)12)52-36-34-50(68-52)55(48-32-30-46(53)66-48)39-23-15-19-27-43(39)71-59(75)63(7,8)9;6-4-1-5(7)3-8-2-4;;2-1-3/h13-36H,1-12...
AEUYPWDRZIFWFS-UHFFFAOYSA-N
CC(C)(C)C(=O)NC1=C(C=CC=C1)C1=C2C=CC3=[N]2[Co+3]24([N-]5C1=CC=C5C(=C1C=CC(C(=C5C=CC([N-]25)=C3C2=C(NC(=O)C(C)(C)C)C=CC=C2)C2=C(NC(=O)C(C)(C)C)C=CC=C2)=[N]41)C1=C(NC(=O)C(C)(C)C)C=CC=C1)([N]1=CC(Cl)=CC(Cl)=C1)[N-](=O)=O
C69H67Cl2CoN10O6
null
null
null
null
null
null
InChI=1S/C17H11S3.C10H7OS.Fe/c1-2-7-12(6-1)16(15-10-5-11-18-15)17-19-13-8-3-4-9-14(13)20-17;11-10(8-4-1-2-5-8)9-6-3-7-12-9;/h1-11H;1-7H;/q2*-1;+2
AEUZJUXYNPEMKX-UHFFFAOYSA-N
[Fe++]123456789[CH]%10=[CH]1[C-]2([CH]3=[CH]4%10)C(C1=CC=CS1)=O.C([C-]51[CH]6=[CH]7[CH]8=[CH]91)(=C1SC2=CC=CC=C2S1)C1=CC=CS1 |c:1,7,14,22,26,34,36,43,t:12,32,41,(3.43,7.37,;,2.18,;3.35,,;6.77,2.18,;4.62,3.42,;2.14,3.42,;7.99,1.47,;9.21,2.18,;9.7,3.61,;11.25,3.61,;11.69,2.18,;10.42,1.24,;7.99,.06,;9.4,14.11,;6.84,12.63,...
C27H18FeOS4
[Fe++]123456789[CH]%10=[CH]1[C-]2([CH]3=[CH]4%10)C(C1=CC=CS1)=O.C([C-]51[CH]6=[CH]7[CH]8=[CH]91)(=C1SC2=CC=CC=C2S1)C1=CC=CS1
null
6'-[(2H-1,3-benzodithiol-2-ylidene)(thiophen-2-yl)methyl]-6-(thiophene-2-carbonyl)-1-ferra-1,1'-spirobi[pentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane]-2,2',4,4'-tetraene-1,1-bis(ylium)-6,6'-diuide
null
null
null
InChI=1S/C32H32FN5O5S/c1-42-28-20-29(44(2,40)41)24(33)19-26(28)34-13-5-6-22-18-23-27(38(22)37-14-3-4-15-37)10-9-25-30(23)43-32(31(39)35-25)11-16-36(17-12-32)21-7-8-21/h3-4,9-10,14-15,18-21,34H,7-8,11-13,16-17H2,1-2H3,(H,35,39)
AEVDSTWNCHEQLA-UHFFFAOYSA-N
COC1=C(NCC#CC2=CC3=C(C=CC4=C3OC3(CCN(CC3)C3CC3)C(=O)N4)N2N2C=CC=C2)C=C(F)C(=C1)[S](C)(=O)=O
C32H32FN5O5S
null
null
1'-cyclopropyl-8-{3-[(5-fluoro-4-methanesulfonyl-2-methoxyphenyl)amino]prop-1-yn-1-yl}-7-(1H-pyrrol-1-yl)-4,7-dihydro-3H-spiro[[1,4]oxazino[2,3-e]indole-2,4'-piperidin]-3-one
null
null
null
InChI=1S/C9H6F6S/c10-8(11,12)7-3-1-2-6(4-7)5-16-9(13,14)15/h1-4H,5H2
AEVDXVXXVPHUAO-UHFFFAOYSA-N
C1=CC(=CC(=C1)C(F)(F)F)CSC(F)(F)F
C9H6F6S
C1=CC(=CC(=C1)C(F)(F)F)CSC(F)(F)F
1-(trifluoromethyl)-3-(trifluoromethylsulfanylmethyl)benzene
1-(trifluoromethyl)-3-{[(trifluoromethyl)sulfanyl]methyl}benzene
null
null
null
InChI=1S/C65H106N14O17/c1-33(2)23-40(66)55(85)72-42(24-34(3)4)57(87)74-43(25-35(5)6)58(88)75-44(26-36(7)8)59(89)76-47(30-52(68)81)62(92)71-41(20-21-51(67)80)56(86)73-45(27-37(9)10)60(90)77-48(28-38(11)12)64(94)79-22-16-19-50(79)63(93)69-32-53(82)70-46(29-39-17-14-13-15-18-39)61(91)78-49(65(95)96)31-54(83)84/h13-15,17-1...
AEVJARFMCKKGRX-TZIGXLGFSA-N
CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(O)=O)C(O)=O
C65H106N14O17
null
null
(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-4-methylpentanamido]-4-methylpentanamido]-4-methylpentanamido]-3-carbamoylpropanamido]-4-carbamoylbutanamido]-4-methylpentanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}acetamido)-3-phenylpropanam...
null
null
null
InChI=1S/C53H37NO/c1-53(2)47-32-30-38(33-46(47)51-44(21-11-22-48(51)53)42-20-10-19-41-39-16-7-6-13-34(39)27-31-43(41)42)54(36-14-4-3-5-15-36)37-28-25-35(26-29-37)40-18-12-24-50-52(40)45-17-8-9-23-49(45)55-50/h3-33H,1-2H3
AEVNCSFQRMASSG-UHFFFAOYSA-N
CC1(C)C2=CC=C(C=C2C2=C(C=CC=C12)C1=CC=CC2=C3C=CC=CC3=CC=C12)N(C1=CC=CC=C1)C1=CC=C(C=C1)C1=C2C(OC3=CC=CC=C23)=CC=C1
C53H37NO
CC1(C)C2=CC=C(C=C2C2=C(C=CC=C12)C1=CC=CC2=C3C=CC=CC3=CC=C12)N(C1=CC=CC=C1)C1=CC=C(C=C1)C1=C2C(OC3=CC=CC=C23)=CC=C1
null
9,9-dimethyl-N-(4-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl}phenyl)-5-(phenanthren-1-yl)-N-phenyl-9H-fluoren-3-amine
null
null
null
InChI=1S/C13H18O4/c14-11(15)9-7-3-4-8(10(9)12(16)17)13(7)5-1-2-6-13/h7-10H,1-6H2,(H,14,15)(H,16,17)
AEVOTBNAOJMELJ-UHFFFAOYSA-N
C1CCC2(C1)C3CCC2C(C3C(=O)O)C(=O)O
C13H18O4
C1CCC2(C1)C3CCC2C(C3C(=O)O)C(=O)O
spiro[bicyclo[2.2.1]heptane-7,1'-cyclopentane]-2,3-dicarboxylic acid
spiro[bicyclo[2.2.1]heptane-7,1'-cyclopentane]-5,6-dicarboxylic acid
null
null
null
InChI=1S/C26H30N2O4/c1-3-4-15-31-25(29)23(17-27)16-24(20(2)28-18-21-11-7-5-8-12-21)26(30)32-19-22-13-9-6-10-14-22/h5-14,23,28H,3-4,15-16,18-19H2,1-2H3
AEVPSXVBORYYSR-UHFFFAOYSA-N
CCCCOC(=O)C(CC(=C(C)NCC1=CC=CC=C1)C(=O)OCC1=CC=CC=C1)C#N
C26H30N2O4
CCCCOC(=O)C(CC(=C(C)NCC1=CC=CC=C1)C(=O)OCC1=CC=CC=C1)C#N
null
1-benzyl 5-butyl 2-[1-(benzylamino)ethylidene]-4-cyanopentanedioate
null
null
null
InChI=1S/C25H31N3O5S/c1-13(2)23-26-11-17(22(32)19-20(30)14-5-6-15(10-14)21(19)31)24(33)28(23)16-4-3-8-25(9-7-16)27-18(29)12-34-25/h11,13-16,30H,3-10,12H2,1-2H3,(H,27,29)
AEVRAIZQNQXHOV-UHFFFAOYSA-N
CC(C)C1=NC=C(C(=O)C2=C(O)C3CCC(C3)C2=O)C(=O)N1C1CCCC2(CC1)NC(=O)CS2
C25H31N3O5S
null
null
8-(5-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-ene-3-carbonyl}-6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidin-1-yl)-1-thia-4-azaspiro[4.6]undecan-3-one
null
null
null
InChI=1S/C23H35NO2/c1-4-20-19(13-9-8-12-17-10-6-7-11-17)23(26-21(25)5-2)16(3)22(24-20)18-14-15-18/h17-18H,4-15H2,1-3H3
AEVUJGAPTBPBRK-UHFFFAOYSA-N
CCC(=O)OC1=C(C)C(=NC(CC)=C1CCCCC1CCCC1)C1CC1
C23H35NO2
null
null
3-(4-cyclopentylbutyl)-6-cyclopropyl-2-ethyl-5-methylpyridin-4-yl propanoate
null
null
null
InChI=1S/C19H13N5OS/c25-19(23-16-9-20-10-26-16)12-5-3-7-15-17(12)24-18(22-15)13-8-21-14-6-2-1-4-11(13)14/h1-10,21H,(H,22,24)(H,23,25)
AEVWQBMBIQBMFY-UHFFFAOYSA-N
O=C(NC1=CN=CS1)C1=C2NC(=NC2=CC=C1)C1=CNC2=CC=CC=C12
C19H13N5OS
null
null
2-(1H-indol-3-yl)-N-(1,3-thiazol-5-yl)-1H-1,3-benzodiazole-7-carboxamide
null
{"ca":2,"jp":1}
null
InChI=1S/C25H25NO3S/c1-28-24-14-13-20(17-25(24)29-2)15-16-26(19-27)23(21-9-5-3-6-10-21)18-30-22-11-7-4-8-12-22/h3-14,17-19H,15-16H2,1-2H3/b23-18+
AEVYJGIYWXNTFT-PTGBLXJZSA-N
COC1=C(C=C(C=C1)CCN(C=O)/C(=C/SC2=CC=CC=C2)/C3=CC=CC=C3)OC
C25H25NO3S
COC1=C(C=C(C=C1)CCN(C=O)C(=CSC2=CC=CC=C2)C3=CC=CC=C3)OC
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(E)-1-phenyl-2-phenylsulfanylethenyl]formamide
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(E)-1-phenyl-2-(phenylsulfanyl)ethenyl]formamide
{"alternativeParents":["CHEMONTID:0000037","CHEMONTID:0004742","CHEMONTID:0004631","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0001664","CHEMONTID:0002352","CHEMONTID:0003260","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0004111","intermediateNodes":[...
null
null
InChI=1S/C38H64N14O16S/c1-16(2)28(41)35(65)49-21(13-53)33(63)45-17(5-3-9-44-38(42)43)29(59)51-23(15-69)34(64)46-18(7-8-27(57)58)30(60)47-19(11-25(39)55)31(61)48-20(12-26(40)56)32(62)50-22(14-54)36(66)52-10-4-6-24(52)37(67)68/h16-24,28,53-54,69H,3-15,41H2,1-2H3,(H2,39,55)(H2,40,56)(H,45,63)(H,46,64)(H,47,60)(H,48,61)(H,...
AEVYVMSPLIQRLT-ORAITHBRSA-N
CC(C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(O)=O
C38H64N14O16S
null
null
(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]-3-sulfanylpropanamido]-4-carboxybutanamido]-3-carbamoylpropanamido]-3-carbamoylpropanamido]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
null
null
null
InChI=1S/C21H37N5O5Si2/c1-12(2)32(13(3)4)28-10-17-16(30-33(31-32,14(5)6)15(7)8)9-18(29-17)26-24-19-20(25-26)22-11-23-21(19)27/h11-18H,9-10H2,1-8H3,(H,22,23,25,27)/t16-,17+,18+/m0/s1
AEWAVAGRAVASNL-RCCFBDPRSA-N
[H][C@]12C[C@@H](O[C@]1([H])CO[Si](O[Si](O2)(C(C)C)C(C)C)(C(C)C)C(C)C)N1NC2=NC=NC(=O)C2=N1
C21H37N5O5Si2
null
null
2-[(6aR,8R,9aS)-2,2,4,4-tetrakis(propan-2-yl)-hexahydro-2H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2H,3H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
null
null
null
InChI=1S/C46H27FN4O/c47-31-26-38(42-39(27-31)48-46(52-42)30-17-5-2-6-18-30)44-49-43(29-15-3-1-4-16-29)50-45(51-44)41-36-23-11-9-21-34(36)40(35-22-10-12-24-37(35)41)33-25-13-19-28-14-7-8-20-32(28)33/h1-27H
AEWFUHSVIBVXMQ-UHFFFAOYSA-N
FC1=CC(=C2OC(=NC2=C1)C1=CC=CC=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=C2C=CC=CC2=C(C2=CC=CC3=C2C=CC=C3)C2=C1C=CC=C2
C46H27FN4O
null
null
5-fluoro-7-{4-[10-(naphthalen-1-yl)anthracen-9-yl]-6-phenyl-1,3,5-triazin-2-yl}-2-phenyl-1,3-benzoxazole
null
null
null
InChI=1S/C43H54N4O8Si/c1-42(2,3)55-41(51)45-34(31-54-56(43(4,5)6,36-23-15-9-16-24-36)37-25-17-10-18-26-37)27-35(48)28-44-38(46-39(49)52-29-32-19-11-7-12-20-32)47-40(50)53-30-33-21-13-8-14-22-33/h7-26,34-35,48H,27-31H2,1-6H3,(H,45,51)(H2,44,46,47,49,50)/t34-,35+/m0/s1
AEWGORMLKCNDID-OIDHKYIRSA-N
CC(C)(C)OC(=O)N[C@@H](C[C@H](CN=C(NC(=O)OCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)O)CO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C
C43H54N4O8Si
CC(C)(C)OC(=O)NC(CC(CN=C(NC(=O)OCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)O)CO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C
tert-butyl N-[(2S,4R)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-[tert-butyl(diphenyl)silyl]oxy-4-hydroxypentan-2-yl]carbamate
tert-butyl N-[(2S,4R)-1-[(tert-butyldiphenylsilyl)oxy]-5-[(di{[(benzyloxy)carbonyl]amino}methylidene)amino]-4-hydroxypentan-2-yl]carbamate
null
null
null
InChI=1S/C26H23BrF3N5OS2/c27-18-2-1-9-31-23(18)35-19(11-20(34-35)36-12-26(28,29)30)25(38)33-22-17(24(37)32-15-5-6-15)8-7-16-13-3-4-14(10-13)21(16)22/h1-2,7-9,11,13-15H,3-6,10,12H2,(H,32,37)(H,33,38)
AEWJVDJHEXELTK-UHFFFAOYSA-N
FC(F)(F)COC1=NN(C(=C1)C(=S)NC1=C2C3CCC(C3)C2=CC=C1C(=S)NC1CC1)C1=C(Br)C=CC=N1
C26H23BrF3N5OS2
null
null
1-(3-bromopyridin-2-yl)-N-[4-(cyclopropylcarbamothioyl)tricyclo[6.2.1.0²,⁷]undeca-2,4,6-trien-3-yl]-3-(2,2,2-trifluoroethoxy)-1H-pyrazole-5-carbothioamide
null
null
null
InChI=1S/C31H43N3O7Si/c1-8-31(5,26(34-27(35)19-32)21-40-42(6,7)30(2,3)4)41-24-16-12-15-23(17-24)18-25(28(36)37)33-29(38)39-20-22-13-10-9-11-14-22/h1,9-17,25-26H,18-21,32H2,2-7H3,(H,33,38)(H,34,35)(H,36,37)/t25-,26+,31+/m0/s1
AEWKWBOFZQFBLA-ADRXYBOHSA-N
CC(C)(C)[Si](C)(C)OC[C@@H](NC(=O)CN)[C@](C)(OC1=CC(C[C@H](NC(=O)OCC2=CC=CC=C2)C(O)=O)=CC=C1)C#C
C31H43N3O7Si
null
null
(2S)-3-(3-{[(3R,4R)-4-(2-aminoacetamido)-5-[(tert-butyldimethylsilyl)oxy]-3-methylpent-1-yn-3-yl]oxy}phenyl)-2-{[(benzyloxy)carbonyl]amino}propanoic acid
null
null
null
InChI=1S/C31H27ClF3N3O4/c1-38(21-9-6-14-36-16-21)27-22(17-39)29(40)26-23(15-24(32)37-28(26)41-2)42-30(29,25(27)18-7-4-3-5-8-18)19-10-12-20(13-11-19)31(33,34)35/h3-16,22,25,27,39-40H,17H2,1-2H3/t22-,25+,27-,29+,30-/m0/s1
AEWOYOOACYFQCN-QSLDHYHZSA-N
COC1=C2C(O[C@]3([C@@H]([C@H]([C@H](CO)[C@@]23O)N(C)C2=CN=CC=C2)C2=CC=CC=C2)C2=CC=C(C=C2)C(F)(F)F)=CC(Cl)=N1
C31H27ClF3N3O4
null
null
(2R,3R,4R,5R,6R)-10-chloro-3-(hydroxymethyl)-12-methoxy-4-[methyl(pyridin-3-yl)amino]-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/C18H24ClN5/c1-18(2,3)12-13-7-6-8-15(20-13)22-17-21-14(19)11-16(23-17)24-9-4-5-10-24/h6-8,11H,4-5,9-10,12H2,1-3H3,(H,20,21,22,23)
AEWOZMHJWVHFEU-UHFFFAOYSA-N
CC(C)(C)CC1=NC(NC2=NC(Cl)=CC(=N2)N2CCCC2)=CC=C1
C18H24ClN5
null
null
4-chloro-N-[6-(2,2-dimethylpropyl)pyridin-2-yl]-6-(pyrrolidin-1-yl)pyrimidin-2-amine
null
null
null
InChI=1S/C15H19ClO/c1-11-9-15(2,8-7-14(11)17)10-12-5-3-4-6-13(12)16/h3-6,9,14,17H,7-8,10H2,1-2H3
AEWUKRQYRQLSCH-UHFFFAOYSA-N
CC1=CC(C)(CC2=C(Cl)C=CC=C2)CCC1O
C15H19ClO
null
null
4-[(2-chlorophenyl)methyl]-2,4-dimethylcyclohex-2-en-1-ol
null
null
null
InChI=1S/C22H14ClF4N3O6/c23-18-17(35-21(33)34-13-7-8-13)16(20(32)30(29-18)12-4-2-1-3-5-12)19(31)28-11-6-9-15(14(24)10-11)36-22(25,26)27/h1-6,9-10,13H,7-8H2,(H,28,31)
AEXCQBUBLLUUCC-UHFFFAOYSA-N
FC1=C(OC(F)(F)F)C=CC(NC(=O)C2=C(OC(=O)OC3CC3)C(Cl)=NN(C3=CC=CC=C3)C2=O)=C1
C22H14ClF4N3O6
null
null
3-chloro-5-{[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoyl}-6-oxo-1-phenyl-1,6-dihydropyridazin-4-yl cyclopropyl carbonate
null
null
null
InChI=1S/C53H37NO/c1-53(2)47-22-12-10-21-44(47)51-43(45-32-36-16-6-7-17-39(36)40-18-8-9-19-41(40)45)29-30-48(52(51)53)54(37-26-24-35(25-27-37)34-14-4-3-5-15-34)38-28-31-50-46(33-38)42-20-11-13-23-49(42)55-50/h3-33H,1-2H3
AEXCSMQBOSSONT-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=C(C=CC(N(C3=CC=C(C=C3)C3=CC=CC=C3)C3=CC=C4OC5=CC=CC=C5C4=C3)=C12)C1=C2C=CC=CC2=C2C=CC=CC2=C1
C53H37NO
CC1(C)C2=CC=CC=C2C2=C(C=CC(N(C3=CC=C(C=C3)C3=CC=CC=C3)C3=CC=C4OC5=CC=CC=C5C4=C3)=C12)C1=C2C=CC=CC2=C2C=CC=CC2=C1
null
N-{[1,1'-biphenyl]-4-yl}-N-[9,9-dimethyl-4-(phenanthren-9-yl)-9H-fluoren-1-yl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-amine
null
null
null
InChI=1S/C24H14Cl2F6N4O2S/c25-13-7-14(26)9-15(8-13)33-22(39)35-34-20-17-10-16(38-24(30,31)32)5-6-19(17)36(21(20)37)11-12-3-1-2-4-18(12)23(27,28)29/h1-10H,11H2,(H2,33,35,39)
AEXGFOQWNDXPPV-UHFFFAOYSA-N
FC(F)(F)OC1=CC=C2N(CC3=C(C=CC=C3)C(F)(F)F)C(=O)C(=NNC(=S)NC3=CC(Cl)=CC(Cl)=C3)C2=C1
C24H14Cl2F6N4O2S
null
null
1-(3,5-dichlorophenyl)-3-{[2-oxo-5-(trifluoromethoxy)-1-{[2-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-indol-3-ylidene]amino}thiourea
null
null
null
InChI=1S/C58H40N6Si/c1-4-16-49(17-5-1)65(50-18-6-2-7-19-50,51-20-8-3-9-21-51)52-22-12-15-45(40-52)41-25-29-43(30-26-41)55-53-23-10-11-24-54(53)56(64-63-55)44-31-27-42(28-32-44)46-37-47(57-59-33-13-34-60-57)39-48(38-46)58-61-35-14-36-62-58/h1-40H
AEXGOYJXRBYKDF-UHFFFAOYSA-N
C1=CC=C(C=C1)[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC(=CC=C1)C1=CC=C(C=C1)C1=NN=C(C2=CC=C(C=C2)C2=CC(=CC(=C2)C2=NC=CC=N2)C2=NC=CC=N2)C2=C1C=CC=C2
C58H40N6Si
C1=CC=C(C=C1)[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC(=CC=C1)C1=CC=C(C=C1)C1=NN=C(C2=CC=C(C=C2)C2=CC(=CC(=C2)C2=NC=CC=N2)C2=NC=CC=N2)C2=C1C=CC=C2
null
1-[3',5'-bis(pyrimidin-2-yl)-[1,1'-biphenyl]-4-yl]-4-[3'-(triphenylsilyl)-[1,1'-biphenyl]-4-yl]phthalazine
null
null
null
InChI=1S/C33H34BrFN2O5/c1-20(2)31-30(33(42)36-25-6-4-3-5-7-25)29(21-8-12-23(34)13-9-21)32(22-10-14-24(35)15-11-22)37(31)17-16-26(38)18-27(39)19-28(40)41/h3-15,20,26-27,38-39H,16-19H2,1-2H3,(H,36,42)(H,40,41)/t26-,27-/m1/s1
AEXLOHRFUYQDSN-KAYWLYCHSA-N
CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)Br)C(=O)NC4=CC=CC=C4
C33H34BrFN2O5
CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)Br)C(=O)NC4=CC=CC=C4
(3R,5R)-7-[3-(4-bromophenyl)-2-(4-fluorophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
(3R,5R)-7-[3-(4-bromophenyl)-2-(4-fluorophenyl)-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid
{"alternativeParents":["CHEMONTID:0004712","CHEMONTID:0000299","CHEMONTID:0002556","CHEMONTID:0003086","CHEMONTID:0001098","CHEMONTID:0001100","CHEMONTID:0000483","CHEMONTID:0001989","CHEMONTID:0001713","CHEMONTID:0000341","CHEMONTID:0001029","CHEMONTID:0001031","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:000166...
{"ca":1,"ep":1,"jp":1,"us":1,"wo":2}
null
InChI=1S/C29H28O7/c1-29(2)16-22(32)27-25(36-29)15-21(31)26(28(27)34-4)20(30)12-10-18-11-13-23(33-3)24(14-18)35-17-19-8-6-5-7-9-19/h5-15,31H,16-17H2,1-4H3/b12-10+
AEXMUWBVPUIYAV-ZRDIBKRKSA-N
COC1=C(OCC2=CC=CC=C2)C=C(\C=C\C(=O)C2=C(O)C=C3OC(C)(C)CC(=O)C3=C2OC)C=C1
C29H28O7
COC1=C(OCC2=CC=CC=C2)C=C(C=CC(=O)C2=C(O)C=C3OC(C)(C)CC(=O)C3=C2OC)C=C1
null
6-[(2E)-3-[3-(benzyloxy)-4-methoxyphenyl]prop-2-enoyl]-7-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
null
null
null
InChI=1S/C33H32FN3O4/c1-39-25-16-28(40-2)31-29(17-25)41-33(23-10-8-21(18-35)9-11-23)30(22-6-4-3-5-7-22)26(27(19-36)32(31,33)38)20-37-14-12-24(34)13-15-37/h3-11,16-17,24,26-27,30,38H,12-15,20H2,1-2H3/t26-,27-,30+,32+,33-/m0/s1
AEXNGMYKOXRXDY-RYWYFYNTSA-N
COC1=CC(OC)=C2C(O[C@]3([C@@H]([C@@H](CN4CCC(F)CC4)[C@H](C#N)[C@@]23O)C2=CC=CC=C2)C2=CC=C(C=C2)C#N)=C1
C33H32FN3O4
null
null
(2R,3R,4R,5S,6R)-6-(4-cyanophenyl)-4-[(4-fluoropiperidin-1-yl)methyl]-2-hydroxy-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-3-carbonitrile
null
null
null
InChI=1S/C23H26ClNOS2/c1-16-7-9-21(13-16)28-23(25-19-6-4-5-18(24)15-19)11-12-27-22-10-8-20(26-3)14-17(22)2/h4-6,8,10-12,14-16,21H,7,9,13H2,1-3H3/b12-11+,25-23?
AEXPZXSRMWVHEF-UTFHMASDSA-N
COC1=CC(C)=C(S\C=C\C(SC2CCC(C)C2)=NC2=CC(Cl)=CC=C2)C=C1
C23H26ClNOS2
null
null
(2E)-N-(3-chlorophenyl)-3-[(4-methoxy-2-methylphenyl)sulfanyl]-1-[(3-methylcyclopentyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C27H23ClO4/c1-3-21-20(16-29)24(17-8-5-4-6-9-17)27(18-12-14-19(28)15-13-18)26(21,30)25-22(31-2)10-7-11-23(25)32-27/h1,4-15,20-21,24,29-30H,16H2,2H3/t20-,21-,24+,26+,27-/m0/s1
AEXYIFPQORKYDH-QQMLPYLOSA-N
COC1=C2C(O[C@]3([C@@H]([C@@H](CO)[C@H](C#C)[C@@]23O)C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
C27H23ClO4
null
null
(2R,3R,4S,5S,6R)-6-(4-chlorophenyl)-3-ethynyl-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-2-ol
null
null
null
InChI=1S/C25H20F3N3O4S/c26-25(27,28)36(34,35)21-8-6-20(7-9-21)31-22(32)24(11-12-24)30(23(31)33)16-18-10-13-29-15-19(18)14-17-4-2-1-3-5-17/h1-10,13,15H,11-12,14,16H2
AEXYQMBFFFRTIC-UHFFFAOYSA-N
FC(F)(F)[S](=O)(=O)C1=CC=C(C=C1)N1C(=O)N(CC2=CC=NC=C2CC2=CC=CC=C2)C2(CC2)C1=O
C25H20F3N3O4S
FC(F)(F)S(=O)(=O)C1=CC=C(C=C1)N1C(=O)N(CC2=CC=NC=C2CC2=CC=CC=C2)C2(CC2)C1=O
4-[(3-benzylpyridin-4-yl)methyl]-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
4-[(3-benzylpyridin-4-yl)methyl]-6-(4-trifluoromethanesulfonylphenyl)-4,6-diazaspiro[2.4]heptane-5,7-dione
null
{"us":3}
null
InChI=1S/C44H77N11O10/c1-21(2)13-28(49-38(58)29(14-22(3)4)52-42(62)35(46)25(9)10)37(57)50-30(15-23(5)6)41(61)55-36(26(11)12)43(63)53-31(17-27-19-47-20-48-27)39(59)51-32(18-34(45)56)40(60)54-33(44(64)65)16-24(7)8/h19-26,28-33,35-36H,13-18,46H2,1-12H3,(H2,45,56)(H,47,48)(H,49,58)(H,50,57)(H,51,59)(H,52,62)(H,53,63)(H,54,...
AEXYZJZXXDDWDS-NQMRTVNASA-N
CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(C)C)C(C)C)C(O)=O
C44H77N11O10
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-methylpentanamido]-4-methylpentanamido]-4-methylpentanamido]-3-methylbutanamido]-3-(1H-imidazol-5-yl)propanamido]-3-carbamoylpropanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C22H23Cl2FN4O3/c1-3-29(21-7-4-15(13-25)10-19(21)24)14-26-17-5-6-18(23)16(11-17)12-20(27-30-2)22-28-32-9-8-31-22/h4-7,10-11,14H,3,8-9,12-13H2,1-2H3/b26-14?,27-20+
AEYFVXQQQPIFPR-QJTGTSHESA-N
CCN(C=NC1=CC(C\C(=N/OC)C2=NOCCO2)=C(Cl)C=C1)C1=C(Cl)C=C(CF)C=C1
C22H23Cl2FN4O3
null
null
N'-{4-chloro-3-[(2E)-2-(5,6-dihydro-1,4,2-dioxazin-3-yl)-2-(methoxyimino)ethyl]phenyl}-N-[2-chloro-4-(fluoromethyl)phenyl]-N-ethylmethanimidamide
null
null
null
InChI=1S/4C3H6O2.U/c4*1-2-3(4)5;/h4*2H2,1H3,(H,4,5);
AEYOKLRGCFJLLZ-UHFFFAOYSA-N
CCC(O)=O.CCC(O)=O.CCC(O)=O.CCC(O)=O.[U]
C12H24O8U
null
null
tetrakis(propanoic acid) uranium
null
null
null
InChI=1S/C18H19N3O2/c1-2-4-14-13(3-1)18-15(9-19-14)20-17-11-23-10-16(21(17)18)12-5-7-22-8-6-12/h1-4,9,12,16H,5-8,10-11H2/t16-/m1/s1
AEYOWDCZIGMUQP-MRXNPFEDSA-N
C1COCCC1[C@H]2COCC3=NC4=C(N23)C5=CC=CC=C5N=C4
C18H19N3O2
C1COCCC1C2COCC3=NC4=C(N23)C5=CC=CC=C5N=C4
(16S)-16-(oxan-4-yl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaene
(16S)-16-(oxan-4-yl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-1(10),2,4,6,8,11-hexaene
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003590","CHEMONTID:0000089","CHEMONTID:0002012","CHEMONTID:0002311","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"substituents":["Imidazoquinoline","Imidazopyridine",...
{"ca":2,"us":6}
null
InChI=1S/C21H25N5O3/c1-7-13-9-8-10-14(11-13)16-18(24(3)4)17(23-26(6)21(16)29)19(27)15-12(2)22-25(5)20(15)28/h8-11,28H,7H2,1-6H3
AEYPSQYAOIOOTN-UHFFFAOYSA-N
CCC1=CC=CC(=C1)C1=C(N(C)C)C(=NN(C)C1=O)C(=O)C1=C(O)N(C)N=C1C
C21H25N5O3
CCC1=CC=CC(=C1)C1=C(N(C)C)C(=NN(C)C1=O)C(=O)C1=C(O)N(C)N=C1C
null
5-(dimethylamino)-4-(3-ethylphenyl)-6-(5-hydroxy-1,3-dimethyl-1H-pyrazole-4-carbonyl)-2-methyl-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C13H13N3O2/c14-13(17)12(16-11-7-3-4-8-15-11)9-5-1-2-6-10(9)18-13/h1-8,12,17H,14H2,(H,15,16)
AEYPYXKWNCBWTI-UHFFFAOYSA-N
C1=CC=C2C(=C1)C(C(O2)(N)O)NC3=CC=CC=N3
C13H13N3O2
C1=CC=C2C(=C1)C(C(O2)(N)O)NC3=CC=CC=N3
2-amino-3-(pyridin-2-ylamino)-3H-1-benzofuran-2-ol
2-amino-3-[(pyridin-2-yl)amino]-2,3-dihydro-1-benzofuran-2-ol
null
null
null
InChI=1S/C9H14O4/c1-3-13-8(11)7-6(10)4-5-9(7,2)12/h7,12H,3-5H2,1-2H3/t7-,9-/m0/s1
AEYSKHAEQPOSKA-DCQUZPHYSA-N
CCOC(=O)[C@@H]1C(=O)CC[C@]1(C)O
C9H14O4
null
null
ethyl (1S,2S)-2-hydroxy-2-methyl-5-oxocyclopentane-1-carboxylate
null
null
null
InChI=1S/C13H10N2OS/c1-2-12-15-11(9-17-12)13(16)14-8-10-6-4-3-5-7-10/h1,3-7,9H,8H2,(H,14,16)
AEYXWTTUTBKBNM-UHFFFAOYSA-N
C#CC1=NC(=CS1)C(=O)NCC2=CC=CC=C2
C13H10N2OS
C#CC1=NC(=CS1)C(=O)NCC2=CC=CC=C2
N-benzyl-2-ethynyl-1,3-thiazole-4-carboxamide
N-benzyl-2-ethynyl-1,3-thiazole-4-carboxamide
null
null
null
InChI=1S/C20H15ClF5N3O4S/c1-2-34(31,32)15-7-13(12-4-3-5-14(21)6-12)9-27-18(15)29-11-28-16(8-17(29)30)33-10-19(22,23)20(24,25)26/h3-9,11H,2,10H2,1H3
AEYYJLWJTSRGHC-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)C1=CC(Cl)=CC=C1)N1C=NC(OCC(F)(F)C(F)(F)F)=CC1=O
C20H15ClF5N3O4S
CCS(=O)(=O)C1=C(N=CC(=C1)C1=CC(Cl)=CC=C1)N1C=NC(OCC(F)(F)C(F)(F)F)=CC1=O
null
3-[5-(3-chlorophenyl)-3-(ethanesulfonyl)pyridin-2-yl]-6-(2,2,3,3,3-pentafluoropropoxy)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C22H28N2O5/c1-6-28-20(25)14-17-11-12-23-19(13-17)24(21(26)29-22(2,3)4)15-16-7-9-18(27-5)10-8-16/h7-13H,6,14-15H2,1-5H3
AEZAOIZKMOJRLY-UHFFFAOYSA-N
CCOC(=O)CC1=CC(=NC=C1)N(CC2=CC=C(C=C2)OC)C(=O)OC(C)(C)C
C22H28N2O5
CCOC(=O)CC1=CC(=NC=C1)N(CC2=CC=C(C=C2)OC)C(=O)OC(C)(C)C
ethyl 2-[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]acetate
ethyl 2-(2-{[(tert-butoxy)carbonyl][(4-methoxyphenyl)methyl]amino}pyridin-4-yl)acetate
null
{"cn":1,"ep":1,"us":2,"wo":1}
null
InChI=1S/C66H91N17O24/c1-30(2)52(81-54(94)37(67)15-16-49(68)89)64(104)76-40(19-33-23-70-38-9-6-5-8-36(33)38)55(95)73-43(22-51(92)93)58(98)77-45(26-85)61(101)79-46(27-86)62(102)78-44(25-84)60(100)74-42(21-50(90)91)57(97)72-41(20-34-24-69-29-71-34)56(96)80-47(28-87)65(105)83-17-7-10-48(83)63(103)75-39(18-32-11-13-35(88)1...
AEZCSYYUFVMNGA-WENIUAECSA-N
CC(C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(O)=O
C66H91N17O24
null
null
(3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-methylbutanamido]-3-(1H-indol-3-yl)propanamido]-3-carboxypropanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}-2-(4-hydro...
null
null
null
InChI=1S/C26H31N3O4S/c1-3-33-13-12-29-24-10-9-22(16-23(24)26(2,17-25(29)30)21-7-8-21)28-34(31,32)14-11-19-5-4-6-20(15-19)18-27/h4-6,9-10,15-16,21,28H,3,7-8,11-14,17H2,1-2H3
AEZIKYWEWXZBGP-UHFFFAOYSA-N
CCOCCN1C(=O)CC(C)(C2CC2)C2=CC(N[S](=O)(=O)CCC3=CC(=CC=C3)C#N)=CC=C12
C26H31N3O4S
null
null
2-(3-cyanophenyl)-N-[4-cyclopropyl-1-(2-ethoxyethyl)-4-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]ethane-1-sulfonamide
null
null
null
InChI=1S/C21H26ClN5O9P2/c1-21(2)35-15-13(9-33-38(31,32)11-37(28,29)30)34-19(16(15)36-21)27-10-24-14-17(25-20(22)26-18(14)27)23-8-12-6-4-3-5-7-12/h3-7,10,13,15-16,19H,8-9,11H2,1-2H3,(H,31,32)(H,23,25,26)(H2,28,29,30)/t13-,15-,16-,19-/m1/s1
AEZMSVZFMSCKHC-NVQRDWNXSA-N
[H][C@]12OC(C)(C)O[C@@]1([H])[C@@H](O[C@@H]2CO[P](O)(=O)C[P](O)(O)=O)N1C=NC2=C(NCC3=CC=CC=C3)N=C(Cl)N=C12
C21H26ClN5O9P2
[H]C12OC(C)(C)OC1([H])C(OC2COP(O)(=O)CP(O)(O)=O)N1C=NC2=C(NCC3=CC=CC=C3)N=C(Cl)N=C12
null
[({[(3aR,4R,6R,6aR)-6-[6-(benzylamino)-2-chloro-9H-purin-9-yl]-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methoxy}(hydroxy)phosphoryl)methyl]phosphonic acid
null
null
null
InChI=1S/C68H98N18O27S/c1-29(2)53(67(111)75-32(5)56(100)82-45(26-87)63(107)77-39(16-17-114-7)59(103)83-47(28-89)65(109)84-46(27-88)64(108)80-43(22-52(97)98)61(105)81-44(68(112)113)18-34-12-14-36(91)15-13-34)85-62(106)40(19-35-23-71-38-11-9-8-10-37(35)38)76-50(94)25-73-66(110)54(33(6)90)86-57(101)31(4)74-49(93)24-72-58(...
AEZOMKQCIYWILQ-SBNALRFBSA-N
CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C68H98N18O27S
null
null
(3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S,3R)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-carbamoylpropanamido]-3-carboxypropanamido]acetamido}propanamido]-3-hydroxybutanamido]acetamido}-3-(1H-indol-3-yl)propanamido]-3-methylbutanamido]propanamido]-3-hydroxypropanamido]-4-(meth...
null
null
null
InChI=1S/C28H31BClNO6S/c1-19-11-12-22(29-36-27(2,3)28(4,5)37-29)15-21(19)16-31-17-23-24(35-38(31,32)33)13-14-25(26(23)30)34-18-20-9-7-6-8-10-20/h6-15H,16-18H2,1-5H3
AEZULLAUJSPMQY-UHFFFAOYSA-N
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)C)CN3CC4=C(C=CC(=C4Cl)OCC5=CC=CC=C5)OS3(=O)=O
C28H31BClNO6S
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)C)CN3CC4=C(C=CC(=C4Cl)OCC5=CC=CC=C5)OS3(=O)=O
5-chloro-3-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-phenylmethoxy-4H-1,2lambda6,3-benzoxathiazine 2,2-dioxide
6-(benzyloxy)-5-chloro-3-{[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-3,4-dihydro-1,2λ⁶,3-benzoxathiazine-2,2-dione
null
null
null
InChI=1S/C17H22O2/c1-3-5-12-15-16(13-6-4-2)19-17(18-15)14-10-8-7-9-11-14/h3-4,7-11,15-17H,1-2,5-6,12-13H2/t15-,16-/m0/s1
AEZWNISPWNLZSU-MNSHXRSISA-N
C=CCC[C@@H]1OC(O[C@H]1CCC=C)C1=CC=CC=C1
C17H22O2
null
null
(4S,5S)-4,5-bis(but-3-en-1-yl)-2-phenyl-1,3-dioxolane
null
null
null
InChI=1S/C15H14N4O4/c1-2-13(11-6-4-3-5-7-11)16-17-14-9-8-12(18(20)21)10-15(14)19(22)23/h3-10,17H,2H2,1H3/b16-13+
AEZWSZPOILFLFE-DTQAZKPQSA-N
CC/C(=N\NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])/C2=CC=CC=C2
C15H14N4O4
CCC(=NNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])C2=CC=CC=C2
2,4-dinitro-N-[(E)-1-phenylpropylideneamino]aniline
(E)-1-(2,4-dinitrophenyl)-2-(1-phenylpropylidene)hydrazine
{"alternativeParents":["CHEMONTID:0002811","CHEMONTID:0000113","CHEMONTID:0004612","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0000116","CHEMONTID:0003610","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000036","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C13H18N2O2S/c1-4-17-13(16)11-9-6-5-7-10(9)18-12(11)14-8-15(2)3/h8H,4-7H2,1-3H3
AEZXGOOZIUWETC-UHFFFAOYSA-N
CCOC(=O)C1=C(SC2=C1CCC2)N=CN(C)C
C13H18N2O2S
CCOC(=O)C1=C(SC2=C1CCC2)N=CN(C)C
ethyl 2-(dimethylaminomethylideneamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
ethyl 2-{[(dimethylamino)methylidene]amino}-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
{"alternativeParents":["CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0003633","CHEMONTID:0001137","CHEMONTID:0004729","CHEMONTID:0001045","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002017","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C31H38F2N4OS/c32-14-17-37-16-5-12-28(35-31(38)34-27-11-2-1-10-26(27)30-13-6-18-39-30)29(37)22-36-15-4-8-24(21-36)19-23-7-3-9-25(33)20-23/h1-3,6-7,9-11,13,18,20,24,28-29H,4-5,8,12,14-17,19,21-22H2,(H2,34,35,38)
AEZXHEKIKWIENQ-UHFFFAOYSA-N
FCCN1CCCC(NC(=O)NC2=C(C=CC=C2)C2=CC=CS2)C1CN1CCCC(CC2=CC(F)=CC=C2)C1
C31H38F2N4OS
null
null
3-[1-(2-fluoroethyl)-2-({3-[(3-fluorophenyl)methyl]piperidin-1-yl}methyl)piperidin-3-yl]-1-[2-(thiophen-2-yl)phenyl]urea
null
null
null
InChI=1S/C17H13N.C5H5.Co/c1-2-8-13(7-1)18-16-11-5-3-9-14(16)15-10-4-6-12-17(15)18;1-2-4-5-3-1;/h1-13H;1-5H;/q;-1;+1
AEZYGVYRHOPRKW-UHFFFAOYSA-N
C1=C2C(=CC=C1)C1=CC=CC=C1N2C1[CH]2=[CH]3[Co+]2245678[CH]1=[CH]32.[CH]41=[CH]5[CH]6=[CH]7[CH-]81 |c:0,2,4,9,11,22,26,30,t:7,17,(.82,1.89,;1.64,1.42,;1.64,.47,;.82,,;,.47,;,1.42,;3.27,.47,;4.09,,;4.91,.47,;4.91,1.42,;4.09,1.89,;3.27,1.42,;2.46,1.89,;2.46,2.76,;.4,3.76,;1.68,4.65,;2.4,7.09,;4.62,4.09,;3.23,4.76,;4.45,10.2...
C22H18CoN
null
null
5'-(9H-carbazol-9-yl)-1-cobaltaspiro[pentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane-1,1'-tetracyclo[2.2.0.0¹,³.0²,⁶]hexane]-2,2'(6'),3',4-tetraen-1-ylium-6-uide
null
null
null
InChI=1S/C18H17BrF3N/c1-17(2,3)14-6-4-12(5-7-14)15(11-19)13-8-9-23-16(10-13)18(20,21)22/h4-11H,1-3H3/b15-11-
AEZYJLMAJOJGPT-PTNGSMBKSA-N
CC(C)(C)C1=CC=C(C=C1)C(=C\Br)\C1=CC=NC(=C1)C(F)(F)F
C18H17BrF3N
null
null
4-[(Z)-2-bromo-1-(4-tert-butylphenyl)ethenyl]-2-(trifluoromethyl)pyridine
null
null
null
InChI=1S/C17H18BrN/c1-4-5-15-11-19-10-12(2)17(15)13(3)14-6-8-16(18)9-7-14/h6-11H,3-5H2,1-2H3
AEZYKLCXQJHQEM-UHFFFAOYSA-N
CCCC1=CN=CC(C)=C1C(=C)C1=CC=C(Br)C=C1
C17H18BrN
null
null
4-[1-(4-bromophenyl)ethenyl]-3-methyl-5-propylpyridine
null
null
null
InChI=1S/C19H13F3N6/c1-11-3-2-6-23-17(11)12-7-14-18(25-8-12)15(10-26-28-14)27-16-5-4-13(9-24-16)19(20,21)22/h2-10H,1H3,(H,24,27,28)
AFAHZLHNQCOESD-UHFFFAOYSA-N
CC1=C(N=CC=C1)C2=CC3=C(C(=CN=N3)NC4=NC=C(C=C4)C(F)(F)F)N=C2
C19H13F3N6
CC1=C(N=CC=C1)C2=CC3=C(C(=CN=N3)NC4=NC=C(C=C4)C(F)(F)F)N=C2
7-(3-methylpyridin-2-yl)-N-[5-(trifluoromethyl)pyridin-2-yl]pyrido[3,2-c]pyridazin-4-amine
N-[7-(3-methylpyridin-2-yl)pyrido[3,2-c]pyridazin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004152","CHEMONTID:0000283","CHEMONTID:0000074","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0002451","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0001027"],"substituents":["Bipyridine","Aminopyridine","Methylpyridine","Imidolacta...
{"us":1}
null