smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]C1=CN=C(c2ccccc2)Oc2ccccc21 ZINC000001630152 183024108 /nfs/dbraw/zinc/02/41/08/183024108.db2.gz WBSJEQOIZLCHDQ-UHFFFAOYSA-N -1 0 237.258 3.382 1 0 BGAFRM O=C([O-])CC[C@@H]1CCc2cccc3occ1c32 ZINC000005813066 182450713 /nfs/dbraw/zinc/45/07/13/182450713.db2.gz UGOKXWIGENSUOJ-VIFPVBQESA-N -1 0 230.263 3.327 1 0 BGAFRM COCCCCCCCCC/C=C/C(=O)[O-] ZINC000006482891 174175818 /nfs/dbraw/zinc/17/58/18/174175818.db2.gz JEJQBJWFMRKQJY-PKNBQFBNSA-N -1 0 228.332 3.394 1 0 BGAFRM O=C([O-])CC[C@H]1CCc2cccc3occ1c32 ZINC000006513597 182452232 /nfs/dbraw/zinc/45/22/32/182452232.db2.gz UGOKXWIGENSUOJ-SECBINFHSA-N -1 0 230.263 3.327 1 0 BGAFRM S=C1CSc2c(cnc3ccccc32)[N-]1 ZINC000013002336 183312320 /nfs/dbraw/zinc/31/23/20/183312320.db2.gz YMEHBYXWBRQUML-UHFFFAOYSA-N -1 0 232.333 3.080 1 0 BGAFRM S=C([S-])O[C@@H]1C[C@@H]2C[C@H]1[C@@H]1CCC[C@@H]12 ZINC000013704145 183312587 /nfs/dbraw/zinc/31/25/87/183312587.db2.gz PWLXJBSAUKKGCM-LOLPMWEVSA-N -1 0 228.382 3.042 1 0 BGAFRM CC(C)[C@@H]1CC[C@@](C)(O)c2ccc(C(=O)[O-])cc21 ZINC000014445117 187391466 /nfs/dbraw/zinc/39/14/66/187391466.db2.gz WOURYSLHFFSMAH-XHDPSFHLSA-N -1 0 248.322 3.126 1 0 BGAFRM CC(C)CC(=O)C[C@H](C)c1ccc(C(=O)[O-])cc1 ZINC000014619034 290777373 /nfs/dbraw/zinc/77/73/73/290777373.db2.gz RHHYCUVNDLVGAX-NSHDSACASA-N -1 0 248.322 3.494 1 0 biogenic,in-vitro BGAFRM O=C([O-])Cc1cccc2oc3ccccc3c21 ZINC000027551663 182492901 /nfs/dbraw/zinc/49/29/01/182492901.db2.gz HNPLCRIVYZKTLR-UHFFFAOYSA-N -1 0 226.231 3.213 1 0 BGAFRM CCCSC[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000027654143 169339688 /nfs/dbraw/zinc/33/96/88/169339688.db2.gz WGMOOMCBUBACAA-GFCCVEGCSA-N -1 0 238.352 3.073 1 0 BGAFRM CCCSC[C@H](Cc1ccccc1)C(=O)[O-] ZINC000027654147 169339715 /nfs/dbraw/zinc/33/97/15/169339715.db2.gz WGMOOMCBUBACAA-LBPRGKRZSA-N -1 0 238.352 3.073 1 0 BGAFRM CC[C@H](C)Cc1cccc([C@@H](C)C(=O)[O-])c1 ZINC000028467404 171300611 /nfs/dbraw/zinc/30/06/11/171300611.db2.gz MKEVMCJZLHDVPO-WDEREUQCSA-N -1 0 220.312 3.463 1 0 in-vivo BGAFRM CC[C@H](C)Cc1cccc([C@H](C)C(=O)[O-])c1 ZINC000028467412 171300000 /nfs/dbraw/zinc/30/00/00/171300000.db2.gz MKEVMCJZLHDVPO-QWRGUYRKSA-N -1 0 220.312 3.463 1 0 in-vivo BGAFRM O=C([O-])c1ccc(-c2ccccc2CF)o1 ZINC000028529857 182562562 /nfs/dbraw/zinc/56/25/62/182562562.db2.gz BROXHXHLPMAVTJ-UHFFFAOYSA-N -1 0 220.199 3.114 1 0 BGAFRM O=C([O-])c1c(O)cccc1CC1CCCCC1 ZINC000028861921 187567445 /nfs/dbraw/zinc/56/74/45/187567445.db2.gz CPXLKRDSMQSBRJ-UHFFFAOYSA-N -1 0 234.295 3.213 1 0 BGAFRM C/C(=C/CC[C@]1(C)C2C[C@@H]3[C@H](C2)C31C)C(=O)[O-] ZINC000033833599 290773823 /nfs/dbraw/zinc/77/38/23/290773823.db2.gz NZSCHTYUGUVLHG-WRSOCAACSA-N -1 0 234.339 3.480 1 0 biogenic,in-vitro BGAFRM C/C(=C/CC[C@@]1(C)C2C[C@@H]3[C@H](C2)C31C)C(=O)[O-] ZINC000033833600 290773824 /nfs/dbraw/zinc/77/38/24/290773824.db2.gz NZSCHTYUGUVLHG-JJPBTPHUSA-N -1 0 234.339 3.480 1 0 biogenic,in-vitro BGAFRM CC(C)(CCCCCCC(=O)[O-])n1ccnc1 ZINC000036242097 188112257 /nfs/dbraw/zinc/11/22/57/188112257.db2.gz KBISNBZTFZWWPZ-UHFFFAOYSA-N -1 0 238.331 3.043 1 0 BGAFRM O=C([O-])CCCCCCCc1cccnc1 ZINC000036242132 182437336 /nfs/dbraw/zinc/43/73/36/182437336.db2.gz LJLBRHMJMSVGHF-UHFFFAOYSA-N -1 0 221.300 3.049 1 0 BGAFRM Cc1ccc(OCC(=O)[O-])c(-c2ccccc2)c1 ZINC000038351578 187262470 /nfs/dbraw/zinc/26/24/70/187262470.db2.gz WMFKXIMPCPHWNK-UHFFFAOYSA-N -1 0 242.274 3.125 1 0 BGAFRM COc1cccc(C(=O)[O-])c1Nc1ccccc1 ZINC000039193350 175246178 /nfs/dbraw/zinc/24/61/78/175246178.db2.gz URWJWWULDLOJGX-UHFFFAOYSA-N -1 0 243.262 3.137 1 0 BGAFRM O=C([O-])/C(=C/c1ccccc1O)c1ccccc1 ZINC000040917936 182407941 /nfs/dbraw/zinc/40/79/41/182407941.db2.gz KOWKQDIDRGLQDW-JLHYYAGUSA-N -1 0 240.258 3.017 1 0 BGAFRM [O-]c1c(Cl)cccc1Cc1ccccc1O ZINC000040979140 183303385 /nfs/dbraw/zinc/30/33/85/183303385.db2.gz RTDAHRYCWWWAQS-UHFFFAOYSA-N -1 0 234.682 3.342 1 0 BGAFRM Cc1ccccc1Nc1ccccc1CC(=O)[O-] ZINC000043065638 179308274 /nfs/dbraw/zinc/30/82/74/179308274.db2.gz DSVYFSJGCZCDMP-UHFFFAOYSA-N -1 0 241.290 3.366 1 0 BGAFRM CCCCC1=Cc2ccccc2[P@](=O)([O-])O1 ZINC000049110984 188298649 /nfs/dbraw/zinc/29/86/49/188298649.db2.gz ZYUFGZHOUPWYLF-UHFFFAOYSA-N -1 0 238.223 3.059 1 0 BGAFRM S=C([S-])O[C@H]1C[C@@H]2C[C@H]1[C@@H]1CCC[C@H]12 ZINC000064539684 183312761 /nfs/dbraw/zinc/31/27/61/183312761.db2.gz PWLXJBSAUKKGCM-CIQUZCHMSA-N -1 0 228.382 3.042 1 0 BGAFRM O=C(Nc1ccccc1)c1cc(F)ccc1[S-] ZINC000066156699 182376575 /nfs/dbraw/zinc/37/65/75/182376575.db2.gz YOGWMQWWFJRYEW-UHFFFAOYSA-N -1 0 247.294 3.367 1 0 BGAFRM CC(C)=CCOc1ccc(/C=C/C(=O)[O-])cc1C ZINC000066258736 188129726 /nfs/dbraw/zinc/12/97/26/188129726.db2.gz PQWZBDOUHQKDJB-FNORWQNLSA-N -1 0 246.306 3.438 1 0 BGAFRM COc1ccc(/C=C/C(=O)[O-])cc1CC=C(C)C ZINC000072113241 175047514 /nfs/dbraw/zinc/04/75/14/175047514.db2.gz XWVOBHSSIJXKCV-RMKNXTFCSA-N -1 0 246.306 3.302 1 0 BGAFRM Cc1ccc(-c2ccc(C(=O)[O-])c(O)c2)s1 ZINC000073196127 178323301 /nfs/dbraw/zinc/32/33/01/178323301.db2.gz IMAOTUPVMPSMSE-UHFFFAOYSA-N -1 0 234.276 3.127 1 0 BGAFRM CC(C)Cc1ccc([C@H](CF)C(=O)[O-])cc1 ZINC000073198402 187277481 /nfs/dbraw/zinc/27/74/81/187277481.db2.gz RHYPLXHTNFTLQW-LBPRGKRZSA-N -1 0 224.275 3.023 1 0 BGAFRM CC(C)Cc1ccc([C@@H](CF)C(=O)[O-])cc1 ZINC000082152128 188494156 /nfs/dbraw/zinc/49/41/56/188494156.db2.gz RHYPLXHTNFTLQW-GFCCVEGCSA-N -1 0 224.275 3.023 1 0 BGAFRM C[C@H]1CC[C@]2(C1)C(C(=O)[O-])=CCC[C@H]2C ZINC000085488470 560075674 /nfs/dbraw/zinc/07/56/74/560075674.db2.gz WDDHMVJSZRYGPI-OPQQBVKSSA-N -1 0 208.301 3.234 1 0 biogenic,in-vitro BGAFRM CCCCc1cc(=O)n([O-])c(-c2ccccc2)c1 ZINC000095559466 169017789 /nfs/dbraw/zinc/01/77/89/169017789.db2.gz MAVGRPMDCIBTKF-UHFFFAOYSA-N -1 0 243.306 3.095 1 0 BGAFRM S=C([S-])OCC12CC3CC(CC(C3)C1)C2 ZINC000096908198 183312906 /nfs/dbraw/zinc/31/29/06/183312906.db2.gz CACHNTLZFLGBJI-UHFFFAOYSA-N -1 0 242.409 3.434 1 0 BGAFRM COc1ccc(C(=O)[O-])c2c1C(C)(C)CCC2 ZINC000103182009 175064466 /nfs/dbraw/zinc/06/44/66/175064466.db2.gz DFBGLBXWFXEOHB-UHFFFAOYSA-N -1 0 234.295 3.007 1 0 BGAFRM COc1cc2c(cc1C(=O)[O-])C(C)(C)CCC2 ZINC000103182020 175021866 /nfs/dbraw/zinc/02/18/66/175021866.db2.gz BNRYNBSEUHHTGN-UHFFFAOYSA-N -1 0 234.295 3.007 1 0 BGAFRM CC(C)=CCC/C(C)=C/CSCC(=O)[O-] ZINC000146494862 187298828 /nfs/dbraw/zinc/29/88/28/187298828.db2.gz LVQFBSCMGBXDGN-YRNVUSSQSA-N -1 0 228.357 3.497 1 0 BGAFRM O=C([O-])CC/C=C\CCCc1ccccc1 ZINC000199269355 560044253 /nfs/dbraw/zinc/04/42/53/560044253.db2.gz OZVXSKKGSPDWPG-IWQZZHSRSA-N -1 0 218.296 3.430 1 0 biogenic,in-vitro BGAFRM Oc1ccc([N-]C(=S)Oc2ccccc2)cc1 ZINC000002581103 183275414 /nfs/dbraw/zinc/27/54/14/183275414.db2.gz HCKLZLNOFPFDOS-UHFFFAOYSA-N -1 0 245.303 3.168 2 0 BGAFRM O=C([O-])c1ccccc1-n1ccc2ccccc21 ZINC000044226803 182580915 /nfs/dbraw/zinc/58/09/15/182580915.db2.gz YICCWYYHJUYKPG-UHFFFAOYSA-N -1 0 237.258 3.329 2 0 BGAFRM C[C@H](c1ccsc1C(=O)[O-])c1cccc(O)c1 ZINC000086865051 176019554 /nfs/dbraw/zinc/01/95/54/176019554.db2.gz MRYFLYWXYPYYFC-QMMMGPOBSA-N -1 0 248.303 3.304 2 0 BGAFRM C[C@@H](c1ccsc1C(=O)[O-])c1cccc(O)c1 ZINC000086865052 177037545 /nfs/dbraw/zinc/03/75/45/177037545.db2.gz MRYFLYWXYPYYFC-MRVPVSSYSA-N -1 0 248.303 3.304 2 0 BGAFRM O=C([O-])C[C@]1(Cl)C=CC(c2ccccc2)=CC1 ZINC000205453589 348520532 /nfs/dbraw/zinc/52/05/32/348520532.db2.gz OTPZZCTVRYLFMV-AWEZNQCLSA-N -1 0 248.709 3.482 2 0 BGAFRM