smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(O)cc2o1 ZINC000000047505 209389480 /nfs/dbraw/zinc/38/94/80/209389480.db2.gz XHCADAYNFIFUHF-DIAXPKBXSA-N 0 0 340.284 -1.323 40 0 EAABRN COc1c(O)cc2c(c1O)[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1OC2=O ZINC000000389665 415157975 /nfs/dbraw/zinc/15/79/75/415157975.db2.gz YWJXCIXBAKGUKZ-SIOUWEMCSA-N 0 0 328.273 -1.201 40 0 EAABRN Nc1ncnc2c1nc(Br)n2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000001317724 374236730 /nfs/dbraw/zinc/23/67/30/374236730.db2.gz VJUPMOPLUQHMLE-ICKFSKTQSA-N 0 0 346.141 -1.218 40 0 EAABRN Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C(=O)OCCO)[C@@H](O)[C@H]1O ZINC000001556941 374237566 /nfs/dbraw/zinc/23/75/66/374237566.db2.gz ZSWSWPYKBOZWGV-PRKAOEEVSA-N 0 0 325.281 -2.437 40 0 in-vitro EAABRN CCS(=O)(=O)[C@H]1C(=O)N(C)[C@@H](S(=O)(=O)CC)C(=O)N1C ZINC000001563036 374237744 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EAABRN Nc1ncn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2nc(Br)nc1-2 ZINC000001720022 374237458 /nfs/dbraw/zinc/23/74/58/374237458.db2.gz LTPDBNBCLYIPDB-HFXAWCPLSA-N 0 0 346.141 -1.266 40 0 EAABRN CSc1nc2c(nc(N)[nH]c2=O)n1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O ZINC000001723973 374753072 /nfs/dbraw/zinc/75/30/72/374753072.db2.gz VEABMYFEYLXTSD-FTWQFJAYSA-N 0 0 329.338 -1.965 40 0 EAABRN NC(=S)c1c(N)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12 ZINC000001730741 374236821 /nfs/dbraw/zinc/23/68/21/374236821.db2.gz HPCAEYRDTFITHI-MQQQIBFLSA-N 0 0 340.365 -2.159 40 0 EAABRN COc1cc(Cl)ccc1NC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO ZINC000001740933 201518391 /nfs/dbraw/zinc/51/83/91/201518391.db2.gz RHDMYECHWJGGSI-HKWIRBFKSA-N 0 0 335.740 -1.277 40 0 EAABRN [NH3+][C@@H](Cn1cc(I)c(=O)[nH]c1=O)C(=O)[O-] ZINC000002047688 209814357 /nfs/dbraw/zinc/81/43/57/209814357.db2.gz AXXYLTBQIQBTES-BYPYZUCNSA-N 0 0 325.062 -1.447 40 0 in-vivo EAABRN O=C1[C@H]2[C@H](C(=O)N1CCO)C1C=CC2[C@@H]2C(=O)N(CCO)C(=O)[C@H]21 ZINC000002298472 374388767 /nfs/dbraw/zinc/38/87/67/374388767.db2.gz IYRBGBHQRCADLS-QSTBHEHHSA-N 0 0 334.328 -2.011 40 0 EAABRN CC(C)[NH+](CC(=O)OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)C(=O)[O-])C(C)C ZINC000002508024 374239307 /nfs/dbraw/zinc/23/93/07/374239307.db2.gz CUEHNLMLFJFMER-BQUFFADESA-N 0 0 337.369 -1.823 40 0 EAABRN CSc1nc2c(nc(N)[nH]c2=O)n1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O ZINC000003114941 374412554 /nfs/dbraw/zinc/41/25/54/374412554.db2.gz VEABMYFEYLXTSD-GFRUICAKSA-N 0 0 329.338 -1.965 40 0 EAABRN COC(=O)CN1C(=O)CN(c2nc(N(C)C)nc(N(C)C)n2)C1=N ZINC000003147636 375222997 /nfs/dbraw/zinc/22/29/97/375222997.db2.gz QFNIKBSXXKVUAN-UHFFFAOYSA-N 0 0 336.356 -1.240 40 0 EAABRN COc1cc(/C=C\CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000003779264 210075524 /nfs/dbraw/zinc/07/55/24/210075524.db2.gz SFLMUHDGSQZDOW-JNDSXIQISA-N 0 0 342.344 -1.121 40 0 EAABRN CC(=O)N[C@@H]1[C@H](NC(N)=[NH2+])C=C(C(=O)[O-])O[C@@H]1[C@H](O)[C@H](O)CO ZINC000003831612 278151221 /nfs/dbraw/zinc/15/12/21/278151221.db2.gz ARAIBEBZBOPLMB-MTKMREKPSA-N 0 0 332.313 -3.576 40 0 EAABRN CCCNC(=O)N[C@H]1C[C@@](O)(C(=O)N[C@H](C)C(N)=O)C[C@@H](O)[C@@H]1O ZINC000003838735 374652706 /nfs/dbraw/zinc/65/27/06/374652706.db2.gz RSBJREYQZVMYGR-DHTPIRFJSA-N 0 0 346.384 -2.699 40 0 biogenic,in-vitro EAABRN CC(C)(C)CC(=O)N[C@H]1C[C@@](O)(C(=O)NCC(N)=O)C[C@@H](O)[C@@H]1O ZINC000003838742 205672227 /nfs/dbraw/zinc/67/22/27/205672227.db2.gz MHFPAGCXYHTSRT-NQJNJHLISA-N 0 0 345.396 -2.244 40 0 biogenic,in-vitro EAABRN CC(C)(C)CC(=O)N[C@@H]1C=C(C(=O)NCC(N)=O)C[C@@H](O)[C@@H]1O ZINC000003838748 210078193 /nfs/dbraw/zinc/07/81/93/210078193.db2.gz SHCHAOXCIYPJFZ-GIPNMCIBSA-N 0 0 327.381 -1.439 40 0 biogenic,in-vitro EAABRN Cc1ccc(C(=O)N[C@@H]2C=C(C(=O)NCC(N)=O)C[C@@H](O)[C@@H]2O)cc1 ZINC000003838753 210079070 /nfs/dbraw/zinc/07/90/70/210079070.db2.gz BZEPZZAKXRROPB-UMVBOHGHSA-N 0 0 347.371 -1.253 40 0 biogenic,in-vitro EAABRN CCCNC(=O)N[C@@H]1C=C(C(=O)N[C@H](C)C(N)=O)C[C@@H](O)[C@@H]1O ZINC000003838768 205672656 /nfs/dbraw/zinc/67/26/56/205672656.db2.gz LNSVVUSKUYSMGY-QCNRFFRDSA-N 0 0 328.369 -1.894 40 0 biogenic,in-vitro EAABRN CC(C)(C)CC(=O)N[C@@H]1C=C(C(=O)NCCC(N)=O)C[C@@H](O)[C@@H]1O ZINC000003838801 210077970 /nfs/dbraw/zinc/07/79/70/210077970.db2.gz AGTKOCQYWJXVDN-JTNHKYCSSA-N 0 0 341.408 -1.049 40 0 biogenic,in-vitro EAABRN CC(=O)N[C@@H]1C=C(C(=O)N[C@H](CC(C)C)C(N)=O)C[C@@H](O)[C@@H]1O ZINC000003838816 374654604 /nfs/dbraw/zinc/65/46/04/374654604.db2.gz FWMZYQUIKXYASJ-FDYHWXHSSA-N 0 0 327.381 -1.441 40 0 biogenic,in-vitro EAABRN S=C1NCCOCCNC(=S)NCCOCCOCCN1 ZINC000003897369 210087351 /nfs/dbraw/zinc/08/73/51/210087351.db2.gz FTQHNODWKFDQFK-UHFFFAOYSA-N 0 0 336.483 -1.022 40 0 EAABRN NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000003922524 303219994 /nfs/dbraw/zinc/21/99/94/303219994.db2.gz IYMAXBFPHPZYIK-RQJHMYQMSA-N 0 0 346.344 -3.263 40 0 EAABRN NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NCC(=O)N[C@H](CC(=O)[O-])C(=O)[O-] ZINC000003922526 303219939 /nfs/dbraw/zinc/21/99/39/303219939.db2.gz IYMAXBFPHPZYIK-NKWVEPMBSA-N 0 0 346.344 -3.263 40 0 EAABRN NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)NCC(=O)N[C@H](CC(=O)[O-])C(=O)[O-] ZINC000003922527 303219706 /nfs/dbraw/zinc/21/97/06/303219706.db2.gz IYMAXBFPHPZYIK-RNFRBKRXSA-N 0 0 346.344 -3.263 40 0 EAABRN Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)cc1S(N)(=O)=O ZINC000003953917 374239259 /nfs/dbraw/zinc/23/92/59/374239259.db2.gz JVSIPBVRSZVDHF-UHFFFAOYSA-N 0 0 330.369 -2.789 40 0 in-vitro EAABRN O=c1[nH]cnc2c1nc(N1CCCC1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000003983873 210097312 /nfs/dbraw/zinc/09/73/12/210097312.db2.gz ONFXBIPJPAWLNU-YTDXRRJTSA-N 0 0 337.336 -1.669 40 0 EAABRN O=c1[nH]cnc2c1nc(N1CCCC1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000003983876 304814660 /nfs/dbraw/zinc/81/46/60/304814660.db2.gz ONFXBIPJPAWLNU-OJPPFWEXSA-N 0 0 337.336 -1.669 40 0 EAABRN CO[C@H]([C@H](O)CO)[C@@H]1OC(C(=O)[O-])=C[C@H](NC(N)=[NH2+])[C@H]1NC(C)=O ZINC000003985629 374239644 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ZINC000004159269 285281682 /nfs/dbraw/zinc/28/16/82/285281682.db2.gz BTFFXIPHHREHCW-CYFJXOGMSA-N 0 0 337.336 -1.726 40 0 EAABRN OC[C@@H]1O[C@@H](n2cnc3c2ncnc3N2CCOCC2)[C@@H](O)[C@@H]1O ZINC000004159271 210133441 /nfs/dbraw/zinc/13/34/41/210133441.db2.gz BTFFXIPHHREHCW-WQURNTSKSA-N 0 0 337.336 -1.726 40 0 EAABRN COC(=O)c1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NS(C)(=O)=O)nn1 ZINC000004260937 210153642 /nfs/dbraw/zinc/15/36/42/210153642.db2.gz PPRMMTGMRWLFHW-AXTSPUMRSA-N 0 0 332.338 -1.679 40 0 biogenic,in-vitro EAABRN COCC(=O)N1CCN(C(=O)N2CCOCC2)C[C@@H]1C(=O)OC ZINC000004270765 210156914 /nfs/dbraw/zinc/15/69/14/210156914.db2.gz HGQWEOJAKVIAJY-LLVKDONJSA-N 0 0 329.353 -1.229 40 0 biogenic,in-vitro EAABRN Cc1ccc(C2=NN[C@@H]([C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)S2)cc1 ZINC000004351044 210177495 /nfs/dbraw/zinc/17/74/95/210177495.db2.gz DIXHZOQDZWHDET-CBLPJQPBSA-N 0 0 328.390 -1.245 40 0 EAABRN Cc1ccc(C2=NN[C@H]([C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)S2)cc1 ZINC000004351045 210178002 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