smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1nc(OC)ccc1C=O 238280127 573106082 /nfs/dbraw/zinc/10/60/82/573106082.db2.gz YOKJGNTYZOHZOX-UHFFFAOYSA-N 0 0 165.192 1.465 30 0 ADACRN CC[C@@H](COC)OC 34383547 1169071523 /nfs/dbraw/zinc/07/15/23/1169071523.db2.gz VFRGATWKSPNXLT-LURJTMIESA-N 0 0 118.176 1.058 30 0 ADACRN CC[C@H](COC)OC 34383548 1169072661 /nfs/dbraw/zinc/07/26/61/1169072661.db2.gz VFRGATWKSPNXLT-ZCFIWIBFSA-N 0 0 118.176 1.058 30 0 ADACRN O=C1CCc2[nH]c(C3CC3)nc21 142913639 1169211334 /nfs/dbraw/zinc/21/13/34/1169211334.db2.gz UMXNSOYTWNRVIY-UHFFFAOYSA-N 0 0 162.192 1.416 30 0 ADACRN Cc1ccc2c(N)ccc(O)c2n1 39626100 571935462 /nfs/dbraw/zinc/93/54/62/571935462.db2.gz IFOFWZGKLRGLPS-UHFFFAOYSA-N 0 0 174.203 1.831 30 0 ADACRN COc1ccc2c(c1)S(=O)(=O)C=C2 34078892 572053671 /nfs/dbraw/zinc/05/36/71/572053671.db2.gz RAMNSGUBDQGSMB-UHFFFAOYSA-N 0 0 196.227 1.453 30 0 ADACRN COC(COC(C)(C)C)OC 85351110 572730465 /nfs/dbraw/zinc/73/04/65/572730465.db2.gz CEZVNWLIOQWKGA-UHFFFAOYSA-N 0 0 162.229 1.420 30 0 ADACRN C/C(C=O)=C/C=C/C=C(\C)C=O 5132152 1188765342 /nfs/dbraw/zinc/76/53/42/1188765342.db2.gz AYODHZHFDRRQEZ-XDRNSHQHSA-N 0 0 164.204 1.833 30 0 ADACRN CC[NH+](CC)CCCCC(=O)[O-] 20474613 343073910 /nfs/dbraw/zinc/07/39/10/343073910.db2.gz PSXVVSYMZCBRRC-UHFFFAOYSA-N 0 0 173.256 1.583 30 0 ADACRN CCOCc1ccncc1 39206211 343206165 /nfs/dbraw/zinc/20/61/65/343206165.db2.gz GXZWAPVIGBCWCM-UHFFFAOYSA-N 0 0 137.182 1.618 30 0 ADACRN CC(C)(C)OC(=O)N[C@@H]1C[C@@H]1F 22007241 166370722 /nfs/dbraw/zinc/37/07/22/166370722.db2.gz VWSDKMQGCVVQBV-NTSWFWBYSA-N 0 0 175.203 1.622 30 0 ADACRN CC(C)(O)c1ccccc1O 348834 166412278 /nfs/dbraw/zinc/41/22/78/166412278.db2.gz ZWAFTLGUMWLXJD-UHFFFAOYSA-N 0 0 152.193 1.620 30 0 ADACRN CCCNC(=O)c1cc(F)ccc1N 36882792 166981802 /nfs/dbraw/zinc/98/18/02/166981802.db2.gz UWACAROKGRLBGW-UHFFFAOYSA-N 0 0 196.225 1.548 30 0 ADACRN CCC[C@@H](NC)C(F)(F)F 78678339 167049114 /nfs/dbraw/zinc/04/91/14/167049114.db2.gz FJPJIBYNAPGESZ-RXMQYKEDSA-N 0 0 155.163 1.937 30 0 ADACRN CCC[C@H](NC)C(F)(F)F 78678332 167080880 /nfs/dbraw/zinc/08/08/80/167080880.db2.gz FJPJIBYNAPGESZ-YFKPBYRVSA-N 0 0 155.163 1.937 30 0 ADACRN CCN(C)C(=O)c1ccc(F)c(N)c1 35279854 167138829 /nfs/dbraw/zinc/13/88/29/167138829.db2.gz BXOZIGBMPBUXQF-UHFFFAOYSA-N 0 0 196.225 1.500 30 0 ADACRN CCN(C)c1cc(C(F)(F)F)[nH]n1 79387485 167151231 /nfs/dbraw/zinc/15/12/31/167151231.db2.gz CZPMQYSTQXGIMY-UHFFFAOYSA-N 0 0 193.172 1.885 30 0 ADACRN CCNC(=O)c1cc(F)ccc1N 36882809 167253041 /nfs/dbraw/zinc/25/30/41/167253041.db2.gz JYJCYDMCSVQIEW-UHFFFAOYSA-N 0 0 182.198 1.158 30 0 ADACRN CN[C@@H](C(C)C)C(F)(F)F 67802776 168031238 /nfs/dbraw/zinc/03/12/38/168031238.db2.gz KJFAZMSMBYNUOV-YFKPBYRVSA-N 0 0 155.163 1.793 30 0 ADACRN CN[C@H](C(C)C)C(F)(F)F 78678329 168046874 /nfs/dbraw/zinc/04/68/74/168046874.db2.gz KJFAZMSMBYNUOV-RXMQYKEDSA-N 0 0 155.163 1.793 30 0 ADACRN COCOc1cc(F)ccc1O 238357800 168178023 /nfs/dbraw/zinc/17/80/23/168178023.db2.gz FYLVGBXXSOWHTG-UHFFFAOYSA-N 0 0 172.155 1.514 30 0 ADACRN COc1ccccc1[S@@](C)=O 67801359 168277759 /nfs/dbraw/zinc/27/77/59/168277759.db2.gz KFDMXBDWLHODTQ-NSHDSACASA-N 0 0 170.233 1.433 30 0 ADACRN COc1ccccc1[S@](C)=O 39603683 168278434 /nfs/dbraw/zinc/27/84/34/168278434.db2.gz KFDMXBDWLHODTQ-LLVKDONJSA-N 0 0 170.233 1.433 30 0 ADACRN Cc1ncc(F)cc1N 76571305 168966458 /nfs/dbraw/zinc/96/64/58/168966458.db2.gz SDUBFBGQTDEDDK-UHFFFAOYSA-N 0 0 126.134 1.111 30 0 ADACRN Nc1cc2[nH]cnc2cc1Cl 45821017 169289489 /nfs/dbraw/zinc/28/94/89/169289489.db2.gz XOGPROGBNPDREL-UHFFFAOYSA-N 0 0 167.599 1.799 30 0 ADACRN Nc1ncc2c(F)c(F)ccc2n1 34413967 169309437 /nfs/dbraw/zinc/30/94/37/169309437.db2.gz QEZDOEMHBQDDKA-UHFFFAOYSA-N 0 0 181.145 1.490 30 0 ADACRN O=C1CC[C@@H]2[C@H]1C2(F)F 95774599 169375975 /nfs/dbraw/zinc/37/59/75/169375975.db2.gz MBRUDJKYRMHUOT-NQXXGFSBSA-N 0 0 132.109 1.231 30 0 ADACRN O=C1CC[C@H]2[C@@H]1C2(F)F 95774601 169376510 /nfs/dbraw/zinc/37/65/10/169376510.db2.gz MBRUDJKYRMHUOT-UCORVYFPSA-N 0 0 132.109 1.231 30 0 ADACRN O=CC1=CCC(=O)S1 145191383 169404902 /nfs/dbraw/zinc/40/49/02/169404902.db2.gz ZAGQHACBBWVDGI-UHFFFAOYSA-N 0 0 128.152 1.266 30 0 ADACRN O[C@H]1C[C@H]2C[C@@H]1[C@H]1CCC[C@@H]12 5185435 169454980 /nfs/dbraw/zinc/45/49/80/169454980.db2.gz FKZJBAXKHJIQDU-SPFKKGSWSA-N 0 0 152.237 1.803 30 0 ADACRN Nc1ccc(F)cc1C(=O)NC1CC1 36882804 171062031 /nfs/dbraw/zinc/06/20/31/171062031.db2.gz JWDWZWFJWZTRNF-UHFFFAOYSA-N 0 0 194.209 1.300 30 0 ADACRN C[S@@](=O)c1cccc(F)c1 39088767 171074154 /nfs/dbraw/zinc/07/41/54/171074154.db2.gz HRSJVGYVSTUTCX-JTQLQIEISA-N 0 0 158.197 1.563 30 0 ADACRN Cc1ccc(F)c(C=O)c1O 168640302 344333939 /nfs/dbraw/zinc/33/39/39/344333939.db2.gz SXWPPNKRVPRXCR-UHFFFAOYSA-N 0 0 154.140 1.652 30 0 ADACRN CCOC(=O)CCC1CC(=O)C1 168208618 325626047 /nfs/dbraw/zinc/62/60/47/325626047.db2.gz BTDQXRFPXRGREK-UHFFFAOYSA-N 0 0 170.208 1.309 30 0 ADACRN CC(C)OC(=O)[C@H]1CCC[C@@H](O)C1 34239575 343114590 /nfs/dbraw/zinc/11/45/90/343114590.db2.gz DBBXNLQKVHOCBM-DTWKUNHWSA-N 0 0 186.251 1.489 30 0 ADACRN COC(=O)/C=C/C1=CC(=O)CCC1 34545849 343121522 /nfs/dbraw/zinc/12/15/22/343121522.db2.gz SZLLQPAPBZDENU-AATRIKPKSA-N 0 0 180.203 1.395 30 0 in-vitro ADACRN CC(C)NC(=O)c1cc(F)ccc1N 36882799 343152670 /nfs/dbraw/zinc/15/26/70/343152670.db2.gz TWLBSJVYUZRVIQ-UHFFFAOYSA-N 0 0 196.225 1.546 30 0 ADACRN CN(C)c1ccc([S-])cn1 39080564 343197142 /nfs/dbraw/zinc/19/71/42/343197142.db2.gz FZDULFBJYPHCNQ-UHFFFAOYSA-N 0 0 154.238 1.436 30 0 ADACRN C[S@](=O)c1cccc(F)c1 39088768 343197826 /nfs/dbraw/zinc/19/78/26/343197826.db2.gz HRSJVGYVSTUTCX-SNVBAGLBSA-N 0 0 158.197 1.563 30 0 ADACRN Cc1c(F)cccc1NC(=S)NN 43321419 343251316 /nfs/dbraw/zinc/25/13/16/343251316.db2.gz YKUVLRJPVZJFIA-UHFFFAOYSA-N 0 0 199.254 1.294 30 0 ADACRN Cc1ccc2oc(C(N)=O)cc2c1 48501695 343274498 /nfs/dbraw/zinc/27/44/98/343274498.db2.gz JQFZVIFYOTVIJU-UHFFFAOYSA-N 0 0 175.187 1.840 30 0 ADACRN COC(=O)CSCc1ccncc1 59583739 343346108 /nfs/dbraw/zinc/34/61/08/343346108.db2.gz OGMCKHVYPNZIIX-UHFFFAOYSA-N 0 0 197.259 1.488 30 0 ADACRN CN(C)c1cc(C(F)(F)F)[nH]n1 60039261 343350262 /nfs/dbraw/zinc/35/02/62/343350262.db2.gz QMTFERJBABKASC-UHFFFAOYSA-N 0 0 179.145 1.495 30 0 ADACRN C[C@H]1CCN[C@H](C(F)(F)F)C1 60280106 343352796 /nfs/dbraw/zinc/35/27/96/343352796.db2.gz WAZJVLNXDYCATL-WDSKDSINSA-N 0 0 167.174 1.937 30 0 ADACRN C[C@H]1CCN[C@@H](C(F)(F)F)C1 60280110 343352858 /nfs/dbraw/zinc/35/28/58/343352858.db2.gz WAZJVLNXDYCATL-NTSWFWBYSA-N 0 0 167.174 1.937 30 0 ADACRN Cc1cc(NC(=S)NN)ccc1F 61119329 343355030 /nfs/dbraw/zinc/35/50/30/343355030.db2.gz YUVWWJSGGXQAOT-UHFFFAOYSA-N 0 0 199.254 1.294 30 0 ADACRN Cc1cc(NC(N)=S)ccc1F 61118147 343355091 /nfs/dbraw/zinc/35/50/91/343355091.db2.gz XYVGPDSMFNFXMU-UHFFFAOYSA-N 0 0 184.239 1.790 30 0 ADACRN CC[C@H](NC)C(F)(F)F 78678313 343583792 /nfs/dbraw/zinc/58/37/92/343583792.db2.gz HBJRPYBKMFUJPL-BYPYZUCNSA-N 0 0 141.136 1.547 30 0 ADACRN CC[C@@H](NC)C(F)(F)F 78678317 343584350 /nfs/dbraw/zinc/58/43/50/343584350.db2.gz HBJRPYBKMFUJPL-SCSAIBSYSA-N 0 0 141.136 1.547 30 0 ADACRN Cc1cncc(C(F)(F)F)n1 79387531 343587199 /nfs/dbraw/zinc/58/71/99/343587199.db2.gz GSEAOFBIGFCYMY-UHFFFAOYSA-N 0 0 162.114 1.804 30 0 ADACRN CNC(C)(C)C(F)(F)F 82846991 343613467 /nfs/dbraw/zinc/61/34/67/343613467.db2.gz OECKNVAHIJTQFY-UHFFFAOYSA-N 0 0 141.136 1.547 30 0 ADACRN O=C(Nc1cccnn1)c1ccccc1 116765284 343770730 /nfs/dbraw/zinc/77/07/30/343770730.db2.gz YCWGZLSEIYAAKF-UHFFFAOYSA-N 0 0 199.213 1.729 30 0 ADACRN COC(=O)c1ccccc1CCO 165280499 344261577 /nfs/dbraw/zinc/26/15/77/344261577.db2.gz CCUQDRXTUSMLGR-UHFFFAOYSA-N 0 0 180.203 1.008 30 0 ADACRN Cc1cc(F)cc(C)c1C(N)=O 238527249 344810724 /nfs/dbraw/zinc/81/07/24/344810724.db2.gz BGXIIPLHTGBXQE-UHFFFAOYSA-N 0 0 167.183 1.541 30 0 ADACRN Nc1ncc(F)cc1C(F)(F)F 238692169 344819388 /nfs/dbraw/zinc/81/93/88/344819388.db2.gz PGIKTTZFNVKHBZ-UHFFFAOYSA-N 0 0 180.104 1.822 30 0 ADACRN O[C@H]1C[C@H]2C[C@@H]1[C@H]1CCC[C@H]12 2534454 351310005 /nfs/dbraw/zinc/31/00/05/351310005.db2.gz FKZJBAXKHJIQDU-KBDSZGMXSA-N 0 0 152.237 1.803 30 0 ADACRN O=Cc1[nH]nc2cc(F)cc(F)c12 14983973 351377006 /nfs/dbraw/zinc/37/70/06/351377006.db2.gz TVWXGRIXOURZGK-UHFFFAOYSA-N 0 0 182.129 1.654 30 0 ADACRN C[C@@H]1CCN[C@H](C(F)(F)F)C1 60280103 351582617 /nfs/dbraw/zinc/58/26/17/351582617.db2.gz WAZJVLNXDYCATL-RITPCOANSA-N 0 0 167.174 1.937 30 0 ADACRN C[C@@H]1CCN[C@@H](C(F)(F)F)C1 60280108 351582728 /nfs/dbraw/zinc/58/27/28/351582728.db2.gz WAZJVLNXDYCATL-PHDIDXHHSA-N 0 0 167.174 1.937 30 0 ADACRN CCOC(=O)C1(F)CCC1 165146072 371676339 /nfs/dbraw/zinc/67/63/39/371676339.db2.gz KHJDKRLKAOIKRV-UHFFFAOYSA-N 0 0 146.161 1.442 30 0 ADACRN C1=NCCc2ccsc21 196612968 1224204851 /nfs/dbraw/zinc/20/48/51/1224204851.db2.gz QSHYKABEGLZUQT-UHFFFAOYSA-N 0 0 137.207 1.723 30 0 ADACRN