smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCC[C@H](C[P@](=O)([O-])[C@@H](C)[NH3+])C(=O)[O-] ZINC000044323463 175163211 /nfs/dbraw/zinc/16/32/11/175163211.db2.gz YPILDURZUUKHOF-WDEREUQCSA-N -1 1 279.317 2.623 1 30 CFEFMM O=c1c(O)c(-c2ccccc2)[n-]c(Cl)c1Cl ZINC000100490288 375622978 /nfs/dbraw/zinc/62/29/78/375622978.db2.gz SYISBKVPGRRWDF-MRVPVSSYSA-N -1 1 256.088 2.956 2 30 CFEFMM CC(C)CC(=O)C1=C([O-])C(C)(C)C(=O)C(C)(C)C1=O ZINC000102230419 560052327 /nfs/dbraw/zinc/05/23/27/560052327.db2.gz PZTZKUAPDKQTOI-UHFFFAOYSA-N -1 1 266.337 2.618 1 30 biogenic,in-vitro CFEFMM CN(C)c1ccc(/C=C2\Cc3cc([O-])c(O)cc3C2=O)cc1 ZINC000095564665 185010258 /nfs/dbraw/zinc/01/02/58/185010258.db2.gz RBGZYLJQZURVFW-NTUHNPAUSA-N -1 1 295.338 2.986 1 30 CFEFMM C=CCSc1nc([O-])c(CC)c(=O)n1[C@@H](C)CC ZINC000100560275 185720440 /nfs/dbraw/zinc/72/04/40/185720440.db2.gz SQYPMYMVOLHRPV-VIFPVBQESA-N -1 1 268.382 2.760 3 30 CFEFMM O=C1c2c(cc([O-])cc2O)O/C1=C\c1ccc(F)cc1 ZINC000072106253 176316369 /nfs/dbraw/zinc/31/63/69/176316369.db2.gz AVESZKUTVADLAH-ACAGNQJTSA-N -1 1 272.231 2.853 1 30 CFEFMM CC(C)=C[C@]1(C)/C(=N\O)[C@@](C)(CC(C)C)C(=O)N1[O-] ZINC000005497097 170104803 /nfs/dbraw/zinc/10/48/03/170104803.db2.gz RHQKMXIYPDCIJI-BVFUPINUSA-N -1 1 268.357 2.825 1 30 CFEFMM CCCCCCC[C@@H](C[P@](=O)([O-])[C@H](C)[NH3+])C(=O)[O-] ZINC000044324028 175163336 /nfs/dbraw/zinc/16/33/36/175163336.db2.gz YPILDURZUUKHOF-MNOVXSKESA-N -1 1 279.317 2.623 1 30 CFEFMM CC(=O)C1=C([O-])C(=Cc2cccc(F)c2)SC1=O ZINC000043300195 175001234 /nfs/dbraw/zinc/00/12/34/175001234.db2.gz VAITUGAHTKNFDA-POHAHGRESA-N -1 1 264.277 2.841 1 30 CFEFMM COc1cc([O-])c(C(=O)/C=C/c2ccc(O)cc2)cc1O ZINC000059588799 560082572 /nfs/dbraw/zinc/08/25/72/560082572.db2.gz HKQPOSPMZXAUSA-QPJJXVBHSA-N -1 1 286.283 2.708 1 30 biogenic,in-vitro CFEFMM N#Cc1c(Cl)[n-]c(=S)nc1-c1ccc([N+](=O)[O-])cc1 ZINC000096910379 185129173 /nfs/dbraw/zinc/12/91/73/185129173.db2.gz PZBMQSJYTORNAU-UHFFFAOYSA-N -1 1 292.707 2.866 1 30 CFEFMM O=c1c(O)c(-c2ccccc2)[n-]c(Cl)c1Cl ZINC000100490290 375623207 /nfs/dbraw/zinc/62/32/07/375623207.db2.gz SYISBKVPGRRWDF-QMMMGPOBSA-N -1 1 256.088 2.956 2 30 CFEFMM CC(=O)C1=C([O-])SC(=Cc2cccs2)C1=O ZINC000043834102 175114991 /nfs/dbraw/zinc/11/49/91/175114991.db2.gz OFTORPXECBHGBW-YVMONPNESA-N -1 1 252.316 2.764 1 30 CFEFMM C=CCSc1nc(Cc2cccc(C)c2)cc(=O)[n-]1 ZINC000005892712 170151016 /nfs/dbraw/zinc/15/10/16/170151016.db2.gz XVQJSTFEYGSQBC-UHFFFAOYSA-N -1 1 272.373 2.947 1 30 CFEFMM O=C1c2ccc([O-])cc2OC/C1=C\c1cccc(O)c1 ZINC000096917527 185130038 /nfs/dbraw/zinc/13/00/38/185130038.db2.gz CVPOXJHZUQJNIH-IZZDOVSWSA-N -1 1 268.268 2.757 1 30 CFEFMM CC(C)=C[C@]1(C)/C(=N\O)[C@](C)(CC(C)C)C(=O)N1[O-] ZINC000005497099 170104681 /nfs/dbraw/zinc/10/46/81/170104681.db2.gz RHQKMXIYPDCIJI-OUEDUXPRSA-N -1 1 268.357 2.825 1 30 CFEFMM C#Cc1ccc2sc3c([n-]c(CN(C)C)nc3=O)c2c1 ZINC000045284483 175353565 /nfs/dbraw/zinc/35/35/65/175353565.db2.gz VJZFGXCKDFGGEU-UHFFFAOYSA-N -1 1 283.356 2.593 1 30 CFEFMM C=CCSc1nc(Cc2ccccc2)cc(=O)[n-]1 ZINC000049114063 519079659 /nfs/dbraw/zinc/07/96/59/519079659.db2.gz BTKGFBBKKAFJMW-UHFFFAOYSA-N -1 1 258.346 2.639 1 30 CFEFMM CCCCCCC[C@@H](C[P@](=O)([O-])[C@@H](C)[NH3+])C(=O)[O-] ZINC000044323458 175163198 /nfs/dbraw/zinc/16/31/98/175163198.db2.gz YPILDURZUUKHOF-QWRGUYRKSA-N -1 1 279.317 2.623 1 30 CFEFMM CC(C)=CCC1=C([O-])c2c(O)ccc(O)c2C(=O)C1=O ZINC000014819536 560098943 /nfs/dbraw/zinc/09/89/43/560098943.db2.gz KNOSIOWNDGUGFJ-UHFFFAOYSA-N -1 1 274.272 2.645 1 30 endogenous,in-man CFEFMM CCOC(=O)C(CCCC(=O)[O-])N=Nc1ccc(C)cc1 ZINC000082152180 177924224 /nfs/dbraw/zinc/92/42/24/177924224.db2.gz BCJXRHSQFGELMD-LGMDPLHJSA-N -1 1 292.335 2.581 1 30 CFEFMM O=C(/C=C/c1cc(O)cc(O)c1)c1ccc([O-])cc1 ZINC000095562805 185009368 /nfs/dbraw/zinc/00/93/68/185009368.db2.gz AYBJSNLFDRZITK-LZCJLJQNSA-N -1 1 256.257 2.700 1 30 CFEFMM COc1ccc(/C=C2/Oc3c(ccc([O-])c3O)C2=O)cc1 ZINC000027421098 171516791 /nfs/dbraw/zinc/51/67/91/171516791.db2.gz VJHFVFANMITRMR-MDWZMJQESA-N -1 1 284.267 2.723 1 30 CFEFMM C=CCSc1nc(Cc2ccccc2)c(C)c(=O)[n-]1 ZINC000049111169 519080239 /nfs/dbraw/zinc/08/02/39/519080239.db2.gz PKURHNBZLVAUAV-UHFFFAOYSA-N -1 1 272.373 2.947 1 30 CFEFMM C#Cc1cccc(-n2ccc3cc(OC)cc([O-])c3c2=O)c1 ZINC000096938022 185133233 /nfs/dbraw/zinc/13/32/33/185133233.db2.gz OATWWGGTLXORJR-UHFFFAOYSA-N -1 1 291.306 2.686 1 30 CFEFMM COc1ccc(/C=C\C(=O)c2ccc(O)c(O)c2[O-])cc1 ZINC000070454599 290856225 /nfs/dbraw/zinc/85/62/25/290856225.db2.gz BYSMNFVBLGSCSW-YWEYNIOJSA-N -1 1 286.283 2.708 1 30 biogenic,in-vitro CFEFMM O=C1Nc2ccc(F)cc2/C1=C1/Nc2ccccc2/C1=N\[O-] ZINC000034633957 171846700 /nfs/dbraw/zinc/84/67/00/171846700.db2.gz RJIBTAMXAXHIAN-WAVHTBQISA-N -1 1 295.273 2.793 1 30 CFEFMM CC(C)=CCC1=C([O-])C(=O)c2cccc(O)c2C1=O ZINC000015115150 560228490 /nfs/dbraw/zinc/22/84/90/560228490.db2.gz XOFJIZXNAOYRAW-UHFFFAOYSA-N -1 1 258.273 2.940 1 30 biogenic,in-vitro CFEFMM O=C1c2c(O)cc([O-])cc2CC=C1c1ccc(O)cc1 ZINC000025758444 171465657 /nfs/dbraw/zinc/46/56/57/171465657.db2.gz GMTRAJSDPMKWDN-UHFFFAOYSA-N -1 1 268.268 2.626 1 30 CFEFMM CC(=O)C1=C([O-])C(=Cc2ccc(C#N)cc2)SC1=O ZINC000043300274 175000833 /nfs/dbraw/zinc/00/08/33/175000833.db2.gz KNXQDBLTIYINIQ-WDZFZDKYSA-N -1 1 271.297 2.574 1 30 CFEFMM CCCCCCC[C@H](C[P@](=O)([O-])[C@H](C)[NH3+])C(=O)[O-] ZINC000044324033 175163181 /nfs/dbraw/zinc/16/31/81/175163181.db2.gz YPILDURZUUKHOF-GHMZBOCLSA-N -1 1 279.317 2.623 1 30 CFEFMM CC[C@H](C)C([O-])=C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O ZINC000102231032 560052330 /nfs/dbraw/zinc/05/23/30/560052330.db2.gz MMXVVIZXMZSOJO-QMMMGPOBSA-N -1 1 266.337 2.618 1 30 biogenic,in-vitro CFEFMM CCCCCCCCCC[P@](=O)([O-])CC(N)=O ZINC000043352198 175020133 /nfs/dbraw/zinc/02/01/33/175020133.db2.gz MHMMHZVCRNAYMX-UHFFFAOYSA-N -1 1 263.318 2.883 1 30 CFEFMM CCO[C@H](C)c1ccc2c(c1[O-])C(=O)C=C(C)C2=O ZINC000014455033 290853192 /nfs/dbraw/zinc/85/31/92/290853192.db2.gz GTRCPCGISSOHCV-SECBINFHSA-N -1 1 260.289 2.815 1 30 biogenic,in-vitro CFEFMM