smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)c1cccc(C(=O)[O-])c1 2584006 167177646 /nfs/dbraw/zinc/17/76/46/167177646.db2.gz FNCRWFSUYPEDSM-UHFFFAOYSA-N 0 2 193.246 2.231 40 0 AEABLN CCNC(=O)Nc1ccccc1S 16681710 167246470 /nfs/dbraw/zinc/24/64/70/167246470.db2.gz OOFGTCRUSYFSKV-UHFFFAOYSA-N 0 2 196.275 2.117 40 0 AEABLN CCOC(=O)c1cccc(S)c1 39424428 167370883 /nfs/dbraw/zinc/37/08/83/167370883.db2.gz SGANYRZUHNIRAM-UHFFFAOYSA-N 0 2 182.244 2.152 40 0 in-vitro AEABLN COC(=S)Nc1ccccc1 6379025 168139491 /nfs/dbraw/zinc/13/94/91/168139491.db2.gz SATWOAAHBTZXQJ-UHFFFAOYSA-N 0 2 167.233 2.030 40 0 AEABLN COCc1ccc(S)cc1 39426307 168195233 /nfs/dbraw/zinc/19/52/33/168195233.db2.gz XJAZGCQJULMIMO-UHFFFAOYSA-N 0 2 154.234 2.122 40 0 in-vitro AEABLN COc1ccc(-c2cc(=O)[nH]o2)cc1 96529644 168242329 /nfs/dbraw/zinc/24/23/29/168242329.db2.gz KLPXQLKDOGQNAA-UHFFFAOYSA-N 0 2 191.186 2.056 40 0 AEABLN COc1ccc(S)c(C)c1 20431097 168256347 /nfs/dbraw/zinc/25/63/47/168256347.db2.gz WXKKTBSADLTBPS-UHFFFAOYSA-N 0 2 154.234 2.292 40 0 AEABLN COc1cccc(-c2cc(=O)[nH]o2)c1 96529642 168266731 /nfs/dbraw/zinc/26/67/31/168266731.db2.gz XJEFMVOXSPNIMQ-UHFFFAOYSA-N 0 2 191.186 2.056 40 0 AEABLN COc1ccccc1-c1cc(=O)[nH]o1 96529640 168275027 /nfs/dbraw/zinc/27/50/27/168275027.db2.gz JREYUKQZTSKKAQ-UHFFFAOYSA-N 0 2 191.186 2.056 40 0 AEABLN CSC(=S)Nc1ccc(O)cc1 36644056 168297167 /nfs/dbraw/zinc/29/71/67/168297167.db2.gz BWXBEPNYERUXDX-UHFFFAOYSA-N 0 2 199.300 2.452 40 0 AEABLN CSC(=S)Nc1cccc(O)c1 36644055 168297345 /nfs/dbraw/zinc/29/73/45/168297345.db2.gz NPCQLWMJAYEHPU-UHFFFAOYSA-N 0 2 199.300 2.452 40 0 AEABLN Cc1oc2[nH]c(=S)[nH]c(=O)c2c1C 36644069 169010024 /nfs/dbraw/zinc/01/00/24/169010024.db2.gz TYRKFXSLWNFTQE-UHFFFAOYSA-N 0 2 196.231 2.208 40 0 AEABLN FCCOc1ccc(S)cc1 34450137 169078759 /nfs/dbraw/zinc/07/87/59/169078759.db2.gz GOTJKVIKGZSSEF-UHFFFAOYSA-N 0 2 172.224 2.324 40 0 AEABLN Fc1ccc(-c2n[nH][nH]c2=S)cc1 4754115 169084301 /nfs/dbraw/zinc/08/43/01/169084301.db2.gz RYOSNQYTLDYRJP-SSDOTTSWSA-N 0 2 195.222 2.165 40 0 AEABLN Fc1ccc(-c2n[nH][nH]c2=S)cc1 4754118 169084852 /nfs/dbraw/zinc/08/48/52/169084852.db2.gz RYOSNQYTLDYRJP-ZETCQYMHSA-N 0 2 195.222 2.165 40 0 AEABLN N=C1O[C@@H](c2ccccc2)C(=O)C1O 100368205 169145049 /nfs/dbraw/zinc/14/50/49/169145049.db2.gz GYGWXJUBOCGYDM-VIFPVBQESA-N 0 2 191.186 2.063 40 0 AEABLN N=C1O[C@H](c2ccccc2)C(=O)C1O 100368200 169145413 /nfs/dbraw/zinc/14/54/13/169145413.db2.gz GYGWXJUBOCGYDM-SECBINFHSA-N 0 2 191.186 2.063 40 0 AEABLN NC(=S)c1ccc2occc2c1 2548445 169167947 /nfs/dbraw/zinc/16/79/47/169167947.db2.gz FYYKZVFXMFFFHO-UHFFFAOYSA-N 0 2 177.228 2.067 40 0 AEABLN Nc1cc2c(cc1S)CCCC2 82728842 169289416 /nfs/dbraw/zinc/28/94/16/169289416.db2.gz BKVATZJJRSFXPF-UHFFFAOYSA-N 0 2 179.288 2.436 40 0 AEABLN Nc1nc2ccc(S)cc2s1 6567534 169308244 /nfs/dbraw/zinc/30/82/44/169308244.db2.gz FJPCGRWFXJAOOH-UHFFFAOYSA-N 0 2 182.273 2.167 40 0 AEABLN O=C(O)Sc1nc2ccccc2[nH]1 12410560 169344633 /nfs/dbraw/zinc/34/46/33/169344633.db2.gz OUNVUIGRPIYHMY-UHFFFAOYSA-N 0 2 194.215 2.333 40 0 AEABLN S=c1cn[nH]c2ccc(S)cc12 1693142 171000812 /nfs/dbraw/zinc/00/08/12/171000812.db2.gz GUHCAUVWTGZWOL-UHFFFAOYSA-N 0 2 194.284 2.207 40 0 AEABLN Nc1ccc(Cl)c(O)c1Cl 44564001 171090303 /nfs/dbraw/zinc/09/03/03/171090303.db2.gz NMYVUWQZPPDNPV-UHFFFAOYSA-N 0 2 178.018 2.281 40 0 in-vitro AEABLN O=c1cc(-c2cccs2)[nH]o1 71976541 171108336 /nfs/dbraw/zinc/10/83/36/171108336.db2.gz ZLZYRMZENONTFV-UHFFFAOYSA-N 0 2 167.189 2.109 40 0 AEABLN O=c1cc(-c2c(F)cccc2F)[nH]o1 71976586 171108672 /nfs/dbraw/zinc/10/86/72/171108672.db2.gz ZCUSCQUEVZCQBZ-UHFFFAOYSA-N 0 2 197.140 2.325 40 0 AEABLN O=[N+]([O-])C=C(S)Nc1ccccc1 96306225 171141400 /nfs/dbraw/zinc/14/14/00/171141400.db2.gz CZSFLGMXVJKNQQ-VURMDHGXSA-N 0 2 196.231 2.104 40 0 AEABLN O=c1cc(-c2cccc(F)c2)o[nH]1 96529635 171141823 /nfs/dbraw/zinc/14/18/23/171141823.db2.gz BJSSJWNXGQKMKW-UHFFFAOYSA-N 0 2 179.150 2.186 40 0 AEABLN O=c1cc(-c2ccc(F)cc2)o[nH]1 96529636 171141848 /nfs/dbraw/zinc/14/18/48/171141848.db2.gz LKIVYLASMABXNH-UHFFFAOYSA-N 0 2 179.150 2.186 40 0 AEABLN O=c1cc(-c2ccccc2F)o[nH]1 96529633 171142056 /nfs/dbraw/zinc/14/20/56/171142056.db2.gz VBVUVOFYUKJZHC-UHFFFAOYSA-N 0 2 179.150 2.186 40 0 AEABLN O=c1cc(C(F)F)nc2cc[nH]cc1-2 242548684 171187295 /nfs/dbraw/zinc/18/72/95/171187295.db2.gz LTLCFEXQOIQTDM-UHFFFAOYSA-N 0 2 196.156 2.273 40 0 AEABLN O=c1cc(C(F)F)[nH]c2ccncc12 242548684 171187298 /nfs/dbraw/zinc/18/72/98/171187298.db2.gz LTLCFEXQOIQTDM-UHFFFAOYSA-N 0 2 196.156 2.273 40 0 AEABLN Cc1cccc(C)c1OC(=O)O 22008435 343077807 /nfs/dbraw/zinc/07/78/07/343077807.db2.gz KDUPTBDYUFOEBH-UHFFFAOYSA-N 0 2 166.176 2.360 40 0 AEABLN Cc1cc(CO)cc(C)c1S 22058095 343077998 /nfs/dbraw/zinc/07/79/98/343077998.db2.gz ZWYHCZIRXBKMLU-UHFFFAOYSA-N 0 2 168.261 2.084 40 0 in-vitro AEABLN CN(C)c1ccccc1S 33802699 343106442 /nfs/dbraw/zinc/10/64/42/343106442.db2.gz GUIVWDGHJPXFJU-UHFFFAOYSA-N 0 2 153.250 2.041 40 0 AEABLN CC1(C)C(=O)Nc2ccc(S)cc21 77278148 343581031 /nfs/dbraw/zinc/58/10/31/343581031.db2.gz DYTDOIAYGXMROU-UHFFFAOYSA-N 0 2 193.271 2.205 40 0 AEABLN CC1=NN(C(C)C)C(C)C1=S 95095578 343681291 /nfs/dbraw/zinc/68/12/91/343681291.db2.gz OBFRPHJPWLEYDR-UHFFFAOYSA-N 0 2 170.281 2.370 40 0 AEABLN Cc1nn(C(C)C)c(C)c1S 95095578 343681294 /nfs/dbraw/zinc/68/12/94/343681294.db2.gz OBFRPHJPWLEYDR-UHFFFAOYSA-N 0 2 170.281 2.370 40 0 AEABLN CC1=NN(CC(C)C)C(C)C1=S 95095579 343681387 /nfs/dbraw/zinc/68/13/87/343681387.db2.gz NOQHWIPEOHZQCP-UHFFFAOYSA-N 0 2 184.308 2.445 40 0 AEABLN Cc1nn(CC(C)C)c(C)c1S 95095579 343681390 /nfs/dbraw/zinc/68/13/90/343681390.db2.gz NOQHWIPEOHZQCP-UHFFFAOYSA-N 0 2 184.308 2.445 40 0 AEABLN Cc1cc(C(=O)[O-])[nH+]cc1CC(C)C 116139900 343768585 /nfs/dbraw/zinc/76/85/85/343768585.db2.gz MPDWQKNBVIODMP-UHFFFAOYSA-N 0 2 193.246 2.287 40 0 AEABLN S=C1N=NC(Cc2ccsc2)O1 121135 351270299 /nfs/dbraw/zinc/27/02/99/351270299.db2.gz ODOHSFWIZDHFRP-UHFFFAOYSA-N 0 2 198.272 2.011 40 0 AEABLN S=c1[nH]nc(Cc2ccsc2)o1 121135 351270302 /nfs/dbraw/zinc/27/03/02/351270302.db2.gz ODOHSFWIZDHFRP-UHFFFAOYSA-N 0 2 198.272 2.011 40 0 AEABLN O=C1CC(=O)c2cccc(Cl)c2N1 6666008 351354303 /nfs/dbraw/zinc/35/43/03/351354303.db2.gz OECNFSGXQMTYMK-UHFFFAOYSA-N 0 2 195.605 2.299 40 0 AEABLN O=c1cc(O)[nH]c2c(Cl)cccc12 6666008 351354307 /nfs/dbraw/zinc/35/43/07/351354307.db2.gz OECNFSGXQMTYMK-UHFFFAOYSA-N 0 2 195.605 2.299 40 0 AEABLN CCOc1ccccc1S 14589152 351375238 /nfs/dbraw/zinc/37/52/38/351375238.db2.gz WBSONQUHDWJABP-UHFFFAOYSA-N 0 2 154.234 2.374 40 0 AEABLN S=c1[nH]cnc(S)c1Cl 17302178 351383017 /nfs/dbraw/zinc/38/30/17/351383017.db2.gz SSEDFFZYYGZDLE-UHFFFAOYSA-N 0 2 178.669 2.081 40 0 AEABLN O=Nc1cc(Cl)c(O)cc1O 22054792 351411470 /nfs/dbraw/zinc/41/14/70/351411470.db2.gz JVTXZVVELSONAM-UHFFFAOYSA-N 0 2 173.555 2.149 40 0 in-vitro AEABLN O=c1nc(-c2ccc(Cl)cc2)[nH]o1 37926752 351477274 /nfs/dbraw/zinc/47/72/74/351477274.db2.gz VCOUYYDZUXYFJX-UHFFFAOYSA-N 0 2 196.593 2.096 40 0 AEABLN O=Nc1cc(F)cc(F)c1O 64220250 351592169 /nfs/dbraw/zinc/59/21/69/351592169.db2.gz XVUNTDGFZSXWFG-UHFFFAOYSA-N 0 2 159.091 2.068 40 0 AEABLN Oc1cncc(Cl)c1Cl 71256378 351609375 /nfs/dbraw/zinc/60/93/75/351609375.db2.gz XTRDGOYXINOFRO-UHFFFAOYSA-N 0 2 163.991 2.094 40 0 in-vitro AEABLN CCOc1cc(S)ccc1OC 81113382 351632178 /nfs/dbraw/zinc/63/21/78/351632178.db2.gz XIWHADAANUXPAP-UHFFFAOYSA-N 0 2 184.260 2.383 40 0 AEABLN Oc1cnn(-c2cccc(Cl)c2)c1 96510721 351681349 /nfs/dbraw/zinc/68/13/49/351681349.db2.gz RKFAPVZCQUQFBF-UHFFFAOYSA-N 0 2 194.621 2.231 40 0 AEABLN NNc1cc2ccccc2cc1S 575444801 352206923 /nfs/dbraw/zinc/20/69/23/352206923.db2.gz QZTYYLNCFLLNGT-UHFFFAOYSA-N 0 2 190.271 2.414 40 0 AEABLN