smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Oc1cc(Cl)cc(F)c1Cl 212896101 1169333853 /nfs/dbraw/zinc/33/38/53/1169333853.db2.gz HGTGMXAEWBWTKS-UHFFFAOYSA-N 0 2 180.993 2.838 40 0 AFABLN CC(C)OCc1cccc(S)c1 95738958 343686957 /nfs/dbraw/zinc/68/69/57/343686957.db2.gz QYEPWVZKDWKHPM-UHFFFAOYSA-N 0 2 182.288 2.900 40 0 AFABLN CC(C)OCc1ccc(S)cc1 95738960 166559057 /nfs/dbraw/zinc/55/90/57/166559057.db2.gz SHLPQGQTEMOJCZ-UHFFFAOYSA-N 0 2 182.288 2.900 40 0 AFABLN CCCOCc1cccc(S)c1 95738756 167014248 /nfs/dbraw/zinc/01/42/48/167014248.db2.gz CROMIAOMJDARIL-UHFFFAOYSA-N 0 2 182.288 2.902 40 0 AFABLN CCCOCc1ccc(S)cc1 95738757 167014405 /nfs/dbraw/zinc/01/44/05/167014405.db2.gz LKXDHWHRUOKZHS-UHFFFAOYSA-N 0 2 182.288 2.902 40 0 AFABLN CCCOCc1ccccc1S 95738754 167015546 /nfs/dbraw/zinc/01/55/46/167015546.db2.gz CNZIFKXLCHEDLF-UHFFFAOYSA-N 0 2 182.288 2.902 40 0 AFABLN CCCOc1cc(S)ccc1OC 95732650 167018041 /nfs/dbraw/zinc/01/80/41/167018041.db2.gz WHCLRMJDDIXQNZ-UHFFFAOYSA-N 0 2 198.287 2.773 40 0 AFABLN CCCOc1ccc(S)cc1 39220717 167019650 /nfs/dbraw/zinc/01/96/50/167019650.db2.gz CFOLCNMLPOAQBV-UHFFFAOYSA-N 0 2 168.261 2.764 40 0 AFABLN CCCOc1ccccc1S 78274149 167020850 /nfs/dbraw/zinc/02/08/50/167020850.db2.gz QWMLZTMIRVEOIY-UHFFFAOYSA-N 0 2 168.261 2.764 40 0 AFABLN CCCOc1cccc(S)c1 79757247 167022642 /nfs/dbraw/zinc/02/26/42/167022642.db2.gz QGHFSKAJKBCKRB-UHFFFAOYSA-N 0 2 168.261 2.764 40 0 AFABLN CCN(CC)c1ccc(S)cc1 31829374 167175723 /nfs/dbraw/zinc/17/57/23/167175723.db2.gz WUBPBSLVSRGNFH-UHFFFAOYSA-N 0 2 181.304 2.822 40 0 AFABLN CCOC(=S)Nc1cccc(C)c1 96316021 167377552 /nfs/dbraw/zinc/37/75/52/167377552.db2.gz WLHVACSSRSCZGR-UHFFFAOYSA-N 0 2 195.287 2.728 40 0 AFABLN CCOC(=S)Nc1ccc(C)cc1 33845504 167378523 /nfs/dbraw/zinc/37/85/23/167378523.db2.gz NMCDNAPZBCSEEG-UHFFFAOYSA-N 0 2 195.287 2.728 40 0 AFABLN CCOc1ccc(S)cc1C 62714221 167420558 /nfs/dbraw/zinc/42/05/58/167420558.db2.gz QLFPBRRLSUFXCH-UHFFFAOYSA-N 0 2 168.261 2.682 40 0 AFABLN CO[C@@H](C)c1ccc(S)cc1 72220229 168204240 /nfs/dbraw/zinc/20/42/40/168204240.db2.gz SQQRVGKNJSYSJO-ZETCQYMHSA-N 0 2 168.261 2.683 40 0 AFABLN CO[C@H](C)c1ccc(S)cc1 72220230 168214503 /nfs/dbraw/zinc/21/45/03/168214503.db2.gz SQQRVGKNJSYSJO-SSDOTTSWSA-N 0 2 168.261 2.683 40 0 AFABLN CSc1cccc(S)c1 36533041 168312568 /nfs/dbraw/zinc/31/25/68/168312568.db2.gz GVPZMVPJUXUZQP-UHFFFAOYSA-N 0 2 156.275 2.697 40 0 AFABLN CSc1ccccc1S 36533039 168313004 /nfs/dbraw/zinc/31/30/04/168313004.db2.gz PXYKKASXRLFTDU-UHFFFAOYSA-N 0 2 156.275 2.697 40 0 AFABLN Cc1cc(N)c(S)cc1Cl 20156628 168764179 /nfs/dbraw/zinc/76/41/79/168764179.db2.gz NHJYWMUBKUTSHY-UHFFFAOYSA-N 0 2 173.668 2.519 40 0 AFABLN Nc1c(S)ccc2ccccc12 5162868 169282875 /nfs/dbraw/zinc/28/28/75/169282875.db2.gz VPSMSRGGNXFQIO-UHFFFAOYSA-N 0 2 175.256 2.711 40 0 AFABLN O=C(O)Oc1ccc(F)cc1Cl 2513897 169344666 /nfs/dbraw/zinc/34/46/66/169344666.db2.gz BUPCSORIGUDIPX-UHFFFAOYSA-N 0 2 190.557 2.536 40 0 AFABLN O=C1C=C(O)c2cccc3cccc1c23 162130 169368946 /nfs/dbraw/zinc/36/89/46/169368946.db2.gz VTZCFZARCVFOBV-UHFFFAOYSA-N 0 2 196.205 2.609 40 0 in-vitro AFABLN Sc1cccc2c1CCCC2 22114822 171042233 /nfs/dbraw/zinc/04/22/33/171042233.db2.gz TVQPJOSLSPIRAQ-UHFFFAOYSA-N 0 2 164.273 2.854 40 0 AFABLN O=c1cc(-c2ccc(Cl)cc2)o[nH]1 96529650 171141785 /nfs/dbraw/zinc/14/17/85/171141785.db2.gz DLYXFWMNCVTAMQ-UHFFFAOYSA-N 0 2 195.605 2.701 40 0 AFABLN O=c1cc(-c2ccccc2Cl)o[nH]1 96529646 171141952 /nfs/dbraw/zinc/14/19/52/171141952.db2.gz PQRNXWWMWIKAIF-UHFFFAOYSA-N 0 2 195.605 2.701 40 0 AFABLN O=c1cc(-c2cccc(Cl)c2)o[nH]1 96529648 171142028 /nfs/dbraw/zinc/14/20/28/171142028.db2.gz KJGNAXMKRVEMSU-UHFFFAOYSA-N 0 2 195.605 2.701 40 0 AFABLN C[Si](C)(C)c1ccc(S)cc1 195940639 171170361 /nfs/dbraw/zinc/17/03/61/171170361.db2.gz VRBACIQBENRHNL-UHFFFAOYSA-N 0 2 182.364 2.521 40 0 AFABLN Sc1ccc(COCC2CC2)cc1 95738832 171185525 /nfs/dbraw/zinc/18/55/25/171185525.db2.gz PYBKOYCWCLGCFZ-UHFFFAOYSA-N 0 2 194.299 2.902 40 0 AFABLN Sc1cccc(COCC2CC2)c1 95738834 171185904 /nfs/dbraw/zinc/18/59/04/171185904.db2.gz ZBPZVXUFWUUPPL-UHFFFAOYSA-N 0 2 194.299 2.902 40 0 AFABLN Sc1ccccc1COCC1CC1 95738835 171186094 /nfs/dbraw/zinc/18/60/94/171186094.db2.gz AFUYEFULYCSAIH-UHFFFAOYSA-N 0 2 194.299 2.902 40 0 AFABLN Sc1ccc2c(c1)CCCC2 20368939 171211233 /nfs/dbraw/zinc/21/12/33/171211233.db2.gz HMSWNXYQGGMCCN-UHFFFAOYSA-N 0 2 164.273 2.854 40 0 in-vitro AFABLN Sc1ccc(OC2CC2)cc1 40571369 207352747 /nfs/dbraw/zinc/35/27/47/207352747.db2.gz WYSZFIVENXNTCK-UHFFFAOYSA-N 0 2 166.245 2.517 40 0 AFABLN Cc1c(S)cnc2ccccc12 1578695 342948741 /nfs/dbraw/zinc/94/87/41/342948741.db2.gz ITSYHPKKLFEDHP-UHFFFAOYSA-N 0 2 175.256 2.832 40 0 AFABLN Cc1ccc2cccc(S)c2n1 12462690 343031391 /nfs/dbraw/zinc/03/13/91/343031391.db2.gz DUIAZPVQMPQZSK-UHFFFAOYSA-N 0 2 175.256 2.832 40 0 AFABLN CCc1cccc(S)c1 34588634 343122599 /nfs/dbraw/zinc/12/25/99/343122599.db2.gz WULNDUPZYLKLBH-UHFFFAOYSA-N 0 2 138.235 2.538 40 0 AFABLN CC1(C)Cc2cc(S)ccc2O1 51755474 343293118 /nfs/dbraw/zinc/29/31/18/343293118.db2.gz KVCLATURXVNARU-UHFFFAOYSA-N 0 2 180.272 2.689 40 0 in-vitro AFABLN CCCCN1N=C(C)C(=S)C1C 95095581 343681127 /nfs/dbraw/zinc/68/11/27/343681127.db2.gz DOOVAJINVRDJQJ-UHFFFAOYSA-N 0 2 184.308 2.589 40 0 AFABLN CCCCn1nc(C)c(S)c1C 95095581 343681131 /nfs/dbraw/zinc/68/11/31/343681131.db2.gz DOOVAJINVRDJQJ-UHFFFAOYSA-N 0 2 184.308 2.589 40 0 AFABLN CC1=NN(CCC(C)C)C(C)C1=S 95095582 343681270 /nfs/dbraw/zinc/68/12/70/343681270.db2.gz QNAKPLOUXSZFBO-UHFFFAOYSA-N 0 2 198.335 2.835 40 0 AFABLN Cc1nn(CCC(C)C)c(C)c1S 95095582 343681272 /nfs/dbraw/zinc/68/12/72/343681272.db2.gz QNAKPLOUXSZFBO-UHFFFAOYSA-N 0 2 198.335 2.835 40 0 AFABLN Cc1cc(S)cc(C)c1F 95740311 343686917 /nfs/dbraw/zinc/68/69/17/343686917.db2.gz LXTXFUXEFFNJHF-UHFFFAOYSA-N 0 2 156.225 2.731 40 0 AFABLN CC(C)OCc1ccccc1S 95738957 343686992 /nfs/dbraw/zinc/68/69/92/343686992.db2.gz JQSCZDJQKIJGLV-UHFFFAOYSA-N 0 2 182.288 2.900 40 0 AFABLN S=C(S)c1ccccc1S 1724833 351297688 /nfs/dbraw/zinc/29/76/88/351297688.db2.gz HNNASZNAJPEYRW-UHFFFAOYSA-N 0 2 186.326 2.581 40 0 AFABLN Sc1cnc2ccccc2c1 40539511 351508620 /nfs/dbraw/zinc/50/86/20/351508620.db2.gz ZPKXXXUAUKOZJA-UHFFFAOYSA-N 0 2 161.229 2.524 40 0 AFABLN CCOc1cc(C)c(S)c(C)c1 95731924 351672366 /nfs/dbraw/zinc/67/23/66/351672366.db2.gz MWAKLTBVJJVLEO-UHFFFAOYSA-N 0 2 182.288 2.991 40 0 AFABLN CCOc1ccc(S)c(C)c1 95730556 351672854 /nfs/dbraw/zinc/67/28/54/351672854.db2.gz QUXDTMSSRHQVIQ-UHFFFAOYSA-N 0 2 168.261 2.682 40 0 AFABLN CCOc1cc(S)ccc1C 95731931 351672958 /nfs/dbraw/zinc/67/29/58/351672958.db2.gz RQFLZYLXJLMWSF-UHFFFAOYSA-N 0 2 168.261 2.682 40 0 AFABLN CCOc1c(C)cc(S)cc1C 95731693 351673015 /nfs/dbraw/zinc/67/30/15/351673015.db2.gz BINWDSACIQXQOB-UHFFFAOYSA-N 0 2 182.288 2.991 40 0 AFABLN S=c1c(S)c(S)c1=S 101884550 351706284 /nfs/dbraw/zinc/70/62/84/351706284.db2.gz NQSDKMWFIFYZMX-UHFFFAOYSA-N 0 2 178.328 2.599 40 0 AFABLN CCOc1ccc(C)cc1S 51599953 371635799 /nfs/dbraw/zinc/63/57/99/371635799.db2.gz HJIUNVYZNMVNGB-UHFFFAOYSA-N 0 2 168.261 2.682 40 0 AFABLN