smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCOc1cc(S)ccc1C 95732654 166910528 /nfs/dbraw/zinc/91/05/28/166910528.db2.gz WIFIYCRPNHLEAI-UHFFFAOYSA-N 0 2 196.315 3.463 40 0 AGABLN CCCOc1c(C)cc(S)cc1C 95731706 167016541 /nfs/dbraw/zinc/01/65/41/167016541.db2.gz QVGCKLUZDVVBPT-UHFFFAOYSA-N 0 2 196.315 3.381 40 0 AGABLN CCCOc1cc(C)c(S)c(C)c1 95732589 167017637 /nfs/dbraw/zinc/01/76/37/167017637.db2.gz DIIQVCCTTUDCPP-UHFFFAOYSA-N 0 2 196.315 3.381 40 0 AGABLN CCCOc1ccc(S)cc1C 95732603 167018982 /nfs/dbraw/zinc/01/89/82/167018982.db2.gz YKPFCDCQOURXTB-UHFFFAOYSA-N 0 2 182.288 3.073 40 0 AGABLN CCCOc1ccc(S)c(C)c1 95730561 167019276 /nfs/dbraw/zinc/01/92/76/167019276.db2.gz YPSQMSHNKVIEAX-UHFFFAOYSA-N 0 2 182.288 3.073 40 0 AGABLN CCCOc1cc(S)ccc1C 95732666 167019281 /nfs/dbraw/zinc/01/92/81/167019281.db2.gz AQVTVBIBQCNCPB-UHFFFAOYSA-N 0 2 182.288 3.073 40 0 AGABLN CCCOc1ccc(C)cc1S 95732680 167019896 /nfs/dbraw/zinc/01/98/96/167019896.db2.gz VPVIWQWKOBLDIB-UHFFFAOYSA-N 0 2 182.288 3.073 40 0 AGABLN CCCSc1cccc(S)c1 95731458 167023153 /nfs/dbraw/zinc/02/31/53/167023153.db2.gz IASUUWJPFPFTMR-UHFFFAOYSA-N 0 2 184.329 3.477 40 0 AGABLN CCCSc1ccc(S)cc1 95731454 167023482 /nfs/dbraw/zinc/02/34/82/167023482.db2.gz OVVCJGVKXSLZAZ-UHFFFAOYSA-N 0 2 184.329 3.477 40 0 AGABLN CCCSc1ccccc1S 95731462 167024884 /nfs/dbraw/zinc/02/48/84/167024884.db2.gz XWVXQPSFMCSLBL-UHFFFAOYSA-N 0 2 184.329 3.477 40 0 AGABLN CCC[C@@H](OC)c1ccc(S)cc1 72220236 167050642 /nfs/dbraw/zinc/05/06/42/167050642.db2.gz ZMFSZUMBNASDNJ-LLVKDONJSA-N 0 2 196.315 3.463 40 0 AGABLN CCC[C@H](OC)c1ccc(S)cc1 72220235 167088377 /nfs/dbraw/zinc/08/83/77/167088377.db2.gz ZMFSZUMBNASDNJ-NSHDSACASA-N 0 2 196.315 3.463 40 0 AGABLN CO[C@@H](c1ccc(S)cc1)C(C)C 72220234 168204639 /nfs/dbraw/zinc/20/46/39/168204639.db2.gz DJNYATLSEYKTOR-LLVKDONJSA-N 0 2 196.315 3.319 40 0 AGABLN CO[C@H](c1ccc(S)cc1)C(C)C 72220233 168215619 /nfs/dbraw/zinc/21/56/19/168215619.db2.gz DJNYATLSEYKTOR-NSHDSACASA-N 0 2 196.315 3.319 40 0 AGABLN COc1ccc2cc(S)ccc2c1 49955956 168265154 /nfs/dbraw/zinc/26/51/54/168265154.db2.gz QJSIEWDCUOZTDA-UHFFFAOYSA-N 0 2 190.267 3.137 40 0 AGABLN CSC(=S)Nc1ccccc1C 1668413 168296145 /nfs/dbraw/zinc/29/61/45/168296145.db2.gz DFFAGVJEAHWJLH-UHFFFAOYSA-N 0 2 197.328 3.055 40 0 AGABLN Cc1cc(S)cc(C)c1Cl 95728983 168778503 /nfs/dbraw/zinc/77/85/03/168778503.db2.gz SORNZNZXLHKPPG-UHFFFAOYSA-N 0 2 172.680 3.246 40 0 AGABLN Fc1ccc(S)c2ccccc12 69900623 169085127 /nfs/dbraw/zinc/08/51/27/169085127.db2.gz BSVNEKPEDFGTJY-UHFFFAOYSA-N 0 2 178.231 3.268 40 0 AGABLN Sc1cccc2cccc(S)c12 33799829 171051800 /nfs/dbraw/zinc/05/18/00/171051800.db2.gz GMHNWMFGZBBHPP-UHFFFAOYSA-N 0 2 192.308 3.417 40 0 AGABLN Sc1cccc(OCC2CCC2)c1 72210062 171110022 /nfs/dbraw/zinc/11/00/22/171110022.db2.gz TUWFNDRWNLZBTD-UHFFFAOYSA-N 0 2 194.299 3.154 40 0 AGABLN Sc1ccc(OCC2CCC2)cc1 95095548 171135787 /nfs/dbraw/zinc/13/57/87/171135787.db2.gz JNMBLKURNVVBPT-UHFFFAOYSA-N 0 2 194.299 3.154 40 0 AGABLN Sc1ccc(OC2CCCC2)cc1 40571375 207352239 /nfs/dbraw/zinc/35/22/39/207352239.db2.gz OHQOAVVWAVNHSY-UHFFFAOYSA-N 0 2 194.299 3.297 40 0 AGABLN CCCCOc1ccc(S)cc1 34317488 343116347 /nfs/dbraw/zinc/11/63/47/343116347.db2.gz NTVBSXKGESYRLC-UHFFFAOYSA-N 0 2 182.288 3.154 40 0 AGABLN CC[C@H](OC)c1cccc(S)c1 72210068 343563380 /nfs/dbraw/zinc/56/33/80/343563380.db2.gz ZGFMJDHBNDYFDS-JTQLQIEISA-N 0 2 182.288 3.073 40 0 AGABLN CC[C@@H](OC)c1cccc(S)c1 72210069 343563573 /nfs/dbraw/zinc/56/35/73/343563573.db2.gz ZGFMJDHBNDYFDS-SNVBAGLBSA-N 0 2 182.288 3.073 40 0 AGABLN CC[C@@H](OC)c1ccc(S)cc1 72220232 343564727 /nfs/dbraw/zinc/56/47/27/343564727.db2.gz GSPYYWZQKYUGRI-SNVBAGLBSA-N 0 2 182.288 3.073 40 0 AGABLN CC[C@H](OC)c1ccc(S)cc1 72220231 343564887 /nfs/dbraw/zinc/56/48/87/343564887.db2.gz GSPYYWZQKYUGRI-JTQLQIEISA-N 0 2 182.288 3.073 40 0 AGABLN CCCCOc1ccccc1S 95730519 343686485 /nfs/dbraw/zinc/68/64/85/343686485.db2.gz ULGBHEHEJSBQFC-UHFFFAOYSA-N 0 2 182.288 3.154 40 0 AGABLN CCc1cc(S)ccc1Cl 95728989 343686547 /nfs/dbraw/zinc/68/65/47/343686547.db2.gz GXNNBUOGKJZJIX-UHFFFAOYSA-N 0 2 172.680 3.191 40 0 AGABLN CCCCOc1ccc(C)cc1S 95732669 343686564 /nfs/dbraw/zinc/68/65/64/343686564.db2.gz VWBQBXGOWIGYGQ-UHFFFAOYSA-N 0 2 196.315 3.463 40 0 AGABLN CCCCOc1ccc(S)cc1C 95732593 343686579 /nfs/dbraw/zinc/68/65/79/343686579.db2.gz MOOIGFJMZCYPRQ-UHFFFAOYSA-N 0 2 196.315 3.463 40 0 AGABLN CCCCOc1cccc(S)c1 95730521 343686608 /nfs/dbraw/zinc/68/66/08/343686608.db2.gz GESZINSEFFRZEJ-UHFFFAOYSA-N 0 2 182.288 3.154 40 0 AGABLN CCCCOCc1ccccc1S 95738758 343686622 /nfs/dbraw/zinc/68/66/22/343686622.db2.gz REVFWMPUMDTRQM-UHFFFAOYSA-N 0 2 196.315 3.292 40 0 AGABLN CC[C@H](C)OCc1cccc(S)c1 95738778 343686977 /nfs/dbraw/zinc/68/69/77/343686977.db2.gz CMAMTEOOLDCPEY-VIFPVBQESA-N 0 2 196.315 3.290 40 0 AGABLN CCCCOc1ccc(S)c(C)c1 95740026 343687012 /nfs/dbraw/zinc/68/70/12/343687012.db2.gz FWHBOUOLIINVTC-UHFFFAOYSA-N 0 2 196.315 3.463 40 0 AGABLN CCCCOCc1cccc(S)c1 95738759 343687015 /nfs/dbraw/zinc/68/70/15/343687015.db2.gz IOQBFHNSJKEKEQ-UHFFFAOYSA-N 0 2 196.315 3.292 40 0 AGABLN CCCCOCc1ccc(S)cc1 95738760 343687027 /nfs/dbraw/zinc/68/70/27/343687027.db2.gz FMXHGFLWQDLVAE-UHFFFAOYSA-N 0 2 196.315 3.292 40 0 AGABLN CC[C@H](C)OCc1ccc(S)cc1 95738775 343687095 /nfs/dbraw/zinc/68/70/95/343687095.db2.gz GHGKQMUATRQMDT-VIFPVBQESA-N 0 2 196.315 3.290 40 0 AGABLN CC[C@H](C)OCc1ccccc1S 95738782 343687109 /nfs/dbraw/zinc/68/71/09/343687109.db2.gz WREJDEBZPBEYBH-VIFPVBQESA-N 0 2 196.315 3.290 40 0 AGABLN CCSc1ccc(S)cc1 4255842 351326775 /nfs/dbraw/zinc/32/67/75/351326775.db2.gz YIZJHQYLSZSTKQ-UHFFFAOYSA-N 0 2 170.302 3.087 40 0 AGABLN CCO[C@H](CC)c1ccc(S)cc1 72220246 351616554 /nfs/dbraw/zinc/61/65/54/351616554.db2.gz CADWZQTXHZNQNJ-LLVKDONJSA-N 0 2 196.315 3.463 40 0 AGABLN CCO[C@@H](CC)c1ccc(S)cc1 72220245 351616916 /nfs/dbraw/zinc/61/69/16/351616916.db2.gz CADWZQTXHZNQNJ-NSHDSACASA-N 0 2 196.315 3.463 40 0 AGABLN CCO[C@@H](C)c1ccc(S)cc1 72220243 351617008 /nfs/dbraw/zinc/61/70/08/351617008.db2.gz QIGMJOVGFGXJGZ-QMMMGPOBSA-N 0 2 182.288 3.073 40 0 AGABLN CCO[C@H](C)c1ccc(S)cc1 72220244 351617138 /nfs/dbraw/zinc/61/71/38/351617138.db2.gz QIGMJOVGFGXJGZ-MRVPVSSYSA-N 0 2 182.288 3.073 40 0 AGABLN CC(C)CCOc1ccc(S)cc1 95730626 351672375 /nfs/dbraw/zinc/67/23/75/351672375.db2.gz XFPVKWHUTMQNCP-UHFFFAOYSA-N 0 2 196.315 3.400 40 0 AGABLN CC(C)CCOc1cccc(S)c1 95730623 351672455 /nfs/dbraw/zinc/67/24/55/351672455.db2.gz UQXVJZFWLKOCJQ-UHFFFAOYSA-N 0 2 196.315 3.400 40 0 AGABLN CC(C)CCOc1ccccc1S 95730620 351672586 /nfs/dbraw/zinc/67/25/86/351672586.db2.gz URQJGORSZKOODH-UHFFFAOYSA-N 0 2 196.315 3.400 40 0 AGABLN CC[C@@H](C)OCc1ccc(S)cc1 95738773 351672713 /nfs/dbraw/zinc/67/27/13/351672713.db2.gz GHGKQMUATRQMDT-SECBINFHSA-N 0 2 196.315 3.290 40 0 AGABLN CC[C@@H](C)OCc1ccccc1S 95738780 351672746 /nfs/dbraw/zinc/67/27/46/351672746.db2.gz WREJDEBZPBEYBH-SECBINFHSA-N 0 2 196.315 3.290 40 0 AGABLN CC[C@@H](C)OCc1cccc(S)c1 95738777 351672860 /nfs/dbraw/zinc/67/28/60/351672860.db2.gz CMAMTEOOLDCPEY-SECBINFHSA-N 0 2 196.315 3.290 40 0 AGABLN