Mercurial > repos > iuc > molecule_datatypes

annotate test-data/drugbank_drugs.sdf @ 0:85eca06eefc6 draft default tip

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author bgruening
date Thu, 15 Aug 2013 03:19:26 -0400
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parents:
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192 M END
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parents:
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193 > <DRUGBANK_ID>
85eca06eefc6 Uploaded
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parents:
diff changeset
194 DB00014
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parents:
diff changeset
195
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parents:
diff changeset
196 > <DRUG_GROUPS>
85eca06eefc6 Uploaded
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parents:
diff changeset
197 approved
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parents:
diff changeset
198
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parents:
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199 > <GENERIC_NAME>
85eca06eefc6 Uploaded
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200 Goserelin
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parents:
diff changeset
201
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202 > <SALTS>
85eca06eefc6 Uploaded
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diff changeset
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85eca06eefc6 Uploaded
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parents:
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85eca06eefc6 Uploaded
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parents:
diff changeset
207
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208 > <CHEMICAL_FORMULA>
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diff changeset
209 C59H84N18O14
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parents:
diff changeset
210
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parents:
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211 > <MOLECULAR_WEIGHT>
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parents:
diff changeset
212 1269.4105
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parents:
diff changeset
213
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parents:
diff changeset
214 > <EXACT_MASS>
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parents:
diff changeset
215 1268.641439486
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parents:
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216
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217 > <IUPAC_NAME>
85eca06eefc6 Uploaded
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parents:
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218 (2S)-1-[(2S)-2-[(2S)-2-[(2R)-3-(tert-butoxy)-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-(1H-imidazol-5-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]propanamido]-4-methylpentanamido]-5-[(diaminomethylidene)amino]pentanoyl]-N-(carbamoylamino)pyrrolidine-2-carboxamide
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219
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parents:
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220 > <INCHI_IDENTIFIER>
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parents:
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222
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parents:
diff changeset
223 > <INCHI_KEY>
85eca06eefc6 Uploaded
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parents:
diff changeset
224 InChIKey=BLCLNMBMMGCOAS-URPVMXJPSA-N
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parents:
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225
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parents:
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226 > <SMILES>
85eca06eefc6 Uploaded
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parents:
diff changeset
227 CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O
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228
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230 18
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231
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232 > <JCHEM_DONOR_COUNT>
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234
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diff changeset
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237
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238 > <ALOGPS_LOGP>
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241 > <JCHEM_LOGP>
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243
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249
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251 495.89
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252
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253 > <JCHEM_REFRACTIVITY>
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parents:
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255
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parents:
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256 > <JCHEM_ROTATABLE_BOND_COUNT>
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257 33
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258
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259 > <ALOGPS_SOLUBILITY>
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261
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262 $$$$
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263 Desmopressin
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265
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85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
356 15 72 1 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
357 16 17 1 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
358 16 18 1 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
359 17 19 1 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
360 18 20 1 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
361 18 21 1 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
362 19 20 1 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
363 22 21 1 6 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
364 21 27 2 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
365 22 23 1 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
366 22 28 1 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
367 23 24 1 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
368 24 25 1 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
369 24 31 2 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
370 25 26 1 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
371 25 32 1 1 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
372 26 36 1 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
373 28 29 1 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
374 29 30 1 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
375 30 57 1 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
376 32 33 1 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
377 33 34 2 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
378 33 35 1 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
379 36 37 1 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
380 36 38 2 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
381 37 39 1 1 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
382 37 44 1 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
383 39 40 1 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
384 40 41 1 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
385 41 42 1 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
386 41 43 2 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
387 44 49 1 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
388 45 47 1 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
389 45 52 1 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
390 45 46 2 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
391 46 53 1 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
392 48 47 1 1 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
393 48 61 1 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
394 48 49 1 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
395 49 62 2 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
396 50 51 1 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
397 50 52 2 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
398 51 53 2 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
399 54 55 1 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
400 54 60 1 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
401 55 56 1 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
402 55 70 2 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
403 56 57 1 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
404 58 59 2 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
405 58 60 1 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
406 58 61 1 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
407 60 63 1 1 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
408 63 65 1 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
409 64 66 2 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
410 64 65 1 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
411 65 68 2 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
412 66 67 1 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
413 67 69 2 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
414 67 71 1 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
415 68 69 1 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
416 72 73 2 3 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
417 72 74 1 0 0 0 0
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
418 M END
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
419 > <DRUGBANK_ID>
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
420 DB00035
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
421
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
422 > <DRUG_GROUPS>
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
423 approved
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
424
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
425 > <GENERIC_NAME>
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
426 Desmopressin
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
427
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
428 > <SYNONYMS>
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
429 1-Desamino-8-D-arginine vasopressin; Desmopresina [INN-Spanish]; Desmopressine [INN-French]; Desmopressinum [INN-Latin]
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
430
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
431 > <SALTS>
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
432 Desmopressin acetate
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
433
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
434 > <BRANDS>
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
435 Adiuretin; Concentraid; DDAVP; Minirin; Stimate
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
436
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
437 > <CHEMICAL_FORMULA>
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
438 C46H64N14O12S2
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
439
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
440 > <MOLECULAR_WEIGHT>
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
441 1069.217
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
442
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
443 > <EXACT_MASS>
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
444 1068.426954962
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
445
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
446 > <IUPAC_NAME>
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
447 (2S)-2-{[(2S)-1-{[(4R,7S,10S,13S,16S)-13-benzyl-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}pyrrolidin-2-yl]formamido}-5-carbamimidamido-N-(carbamoylmethyl)pentanamide
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
448
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
449 > <INCHI_IDENTIFIER>
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
450 InChI=1S/C46H64N14O12S2/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52)/t28-,29-,30-,31-,32-,33-,34-/m0/s1
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
451
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
452 > <INCHI_KEY>
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
453 InChIKey=NFLWUMRGJYTJIN-NXBWRCJVSA-N
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
454
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
455 > <SMILES>
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
456 NC(=O)CC[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
457
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
458 > <JCHEM_ACCEPTOR_COUNT>
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
459 15
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
460
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
461 > <JCHEM_DONOR_COUNT>
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
462 14
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
463
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
464 > <JCHEM_ACIDIC_PKA>
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
465 11.34
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
466
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
467 > <ALOGPS_LOGP>
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
468 -1
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
469
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
470 > <JCHEM_LOGP>
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
471 -6.1
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
472
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
473 > <ALOGPS_LOGS>
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
474 -4
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
475
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
476 > <JCHEM_POLARIZABILITY>
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
477 106.19
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
478
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
479 > <JCHEM_POLAR_SURFACE_AREA>
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
480 435.41
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
481
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
482 > <JCHEM_REFRACTIVITY>
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
483 279.78
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
484
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
485 > <JCHEM_ROTATABLE_BOND_COUNT>
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
486 19
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
487
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
488 > <ALOGPS_SOLUBILITY>
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
489 1.10e-01 g/l
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
490
85eca06eefc6 Uploaded
bgruening
parents:
diff changeset
491 $$$$