CIDs int64 1 147M | ChEBI descriptions stringlengths 88 1.46k | Mol2Vec Embedding stringlengths 3k 3.61k |
|---|---|---|
206,530 | Esoxybutynin is a 4-(diethylamino)but-2-yn-1-ol yhat has S configuration. In contrast to the (R)- enantiomer, esoxybutynin exhibits essentially no anticholinergic activity. It has a role as a muscarinic antagonist, a local anaesthetic and a calcium channel blocker. It is an enantiomer of a (R)-oxybutynin. | 5.4360394 6.1800494 0.3658179 -1.982755 -2.0971725 -1.2437618 -8.523604 2.06953 -7.413741 9.608923 5.748289 -3.163666 3.5234141 2.545741 -0.4470504 -3.0109048 7.948441 1.8219497 -8.333486 4.66003 -3.3337069 1.0479932 -3.5619886 -7.603059 -4.6250486 1.25029 -0.7885413 10.766496 -2.9147325 -8.028261 0.23717365 0.31775782... |
91,634 | Azocyclotin is a member of the class of triazoles that is 1,2,4-triazole substituted at position 1 by a tricyclohexylstannyl group. It is an organotin acaricide and a member of triazoles. | 9.015212 6.0685616 -1.9765519 -2.4131036 -4.9027267 4.2251806 -5.5747137 3.2389064 -5.005899 5.184716 5.9403963 -4.4887495 0.0121232495 6.039119 -1.1374543 1.4180027 7.237293 0.041013833 -2.4366364 5.767897 -7.6740174 3.3347602 -11.246456 -0.69802195 -8.003701 2.2664726 -0.3951679 12.503549 2.179533 -4.70967 3.6402674 ... |
44,230,566 | Tyr-Asn is a dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-asparagine. It derives from a L-tyrosine and a L-asparagine. | -1.5707551 4.0623455 -1.4696163 -5.9798756 1.5297947 -9.474101 -2.6294312 3.8919418 -4.656 1.6490037 4.368106 -8.045207 1.0678649 0.136687 -0.15969345 -3.4473283 -0.048851535 -0.54150355 -9.290437 4.15798 -6.0460863 -5.2083163 -1.5148867 -6.581251 -0.16147819 1.1356678 1.9209826 4.0733066 -3.6986723 -5.572023 -0.414872... |
3,014,955 | 3-chlorobenzoate is a chlorobenzoate that is the conjugate base of 3-chlorobenzoic acid. It derives from a benzoate. It is a conjugate base of a 3-chlorobenzoic acid. | -0.93166745 2.7196012 -0.71205604 -2.002194 -0.23640904 -3.9871724 -3.832516 1.5091815 -1.4555595 0.3744319 2.940501 -1.8176527 -0.1264027 1.4399929 0.9110114 -0.56105775 0.5604548 0.2616104 -4.198955 2.2239296 -3.143425 -1.9221201 0.027636945 -3.4150553 0.66834414 -0.13897014 -0.85531175 2.8966007 -0.52696 -3.1395316 ... |
10,315,720 | NK372135B is a dinitrile that is butanedinitrile substituted by 4-methoxybenzyl and 3,4-dimethoxybenzylidene groups at positions 3 and 2 respectively. Isolated from the culture broth of the fungus Neosartorya fischeri, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a membe... | -4.343137 2.8963275 -0.58861315 -1.7477973 -0.66637987 -6.218838 -9.371149 -2.4071038 -3.940388 2.7407568 9.629753 -7.8294563 4.646864 10.179242 4.2811465 -2.7421882 4.288819 1.6830769 -14.534265 7.83414 -0.50717914 0.8776736 0.89021814 -8.781308 -2.9764612 -1.2173991 -1.8071095 11.107562 -2.6438394 -5.17381 2.3001199 ... |
52,921,823 | (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoic acid is a very long-chain omega-6 fatty acid that is dotriacontapentaenoic acid having five double bonds located at positions 14, 17, 20, 23 and 26 (the 14Z,17Z,20Z,23Z,26Z-isomer). It is a dotriacontapentaenoic acid and an omega-6 fatty acid. It is a conjugate acid of a (14Z... | 4.9324327 8.696833 1.9184766 -9.1250105 -0.47774333 -6.5917153 -7.1682487 4.2567058 -13.428411 9.181799 15.299993 -10.508679 5.7809763 -0.53555965 0.85415864 -5.431898 4.4383163 9.895143 -15.194397 1.2413574 -2.2546482 -2.1385567 1.6928103 -16.444786 -5.8253193 9.901616 1.925875 15.627973 -8.117977 -8.008667 0.4813932 ... |
53,355,130 | 7-epi-zeaenol is a macrolide that is a C-7 epimer of zeaenol. Isolated from Fungi, it exhibits inhibitory activity against NF-kappaB. It has a role as a metabolite and a NF-kappaB inhibitor. It is an aromatic ether, a macrolide, a member of phenols and a secondary alcohol. | 0.07517947 5.3759065 -2.2729573 -0.4110369 -1.8321594 -10.451485 -7.8863482 0.5305265 3.0833282 6.4183917 3.1441302 -5.4768896 -1.6504195 13.545852 7.9706683 1.5658177 6.561277 -1.1042272 -13.498708 7.6514177 -5.5658903 -11.318803 -4.461522 -3.6029913 -2.8333535 2.0200691 0.011481911 9.149308 -0.019677453 -4.9359236 1.... |
5,282,451 | Pitavastatin calcium is the calcium salt of pitavastatin. Used for treatment of hypercholesterolemia (elevated levels of cholesterol in the blood) on patients unable to sufficiently lower their cholesterol levels by diet and exercise. It has a role as an antioxidant. It is a calcium salt and a statin (synthetic). It co... | 5.597846 24.829588 -6.7763267 -12.820709 0.8509457 -21.213442 -23.830961 9.310162 -14.273427 10.358503 17.082214 -19.757793 -1.2516366 23.405985 4.109069 -8.809285 9.611815 1.0893058 -28.149368 15.6139555 -19.248014 -10.04329 -4.0533257 -20.61946 -7.688259 -0.15759021 6.475437 23.009125 -5.64629 -10.083375 -2.5428944 -... |
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