smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCCCC[C@H](C)CC#N ZINC000002534700 171006941 /nfs/dbraw/zinc/00/69/41/171006941.db2.gz ZKCZXPOYIUVRIV-ZDUSSCGKSA-N 0 0 195.350 4.677 10 30 AJEERN CCCCCCCCCCCC ZINC000059228542 343343352 /nfs/dbraw/zinc/34/33/52/343343352.db2.gz ZVRMGBQIHDHAJL-UHFFFAOYSA-N 0 0 169.332 4.741 10 30 AJEERN C=C(CCC)c1cccc2ccccc21 ZINC000059673933 166134642 /nfs/dbraw/zinc/13/46/42/166134642.db2.gz NLZLEJSBJIISSB-UHFFFAOYSA-N 0 0 196.293 4.653 10 30 AJEERN C=C(C)CC[C@H](CC)CCCC ZINC000060251976 343352526 /nfs/dbraw/zinc/35/25/26/343352526.db2.gz ZKIDCFZEIQWHHT-GFCCVEGCSA-N 0 0 168.324 4.559 10 30 AJEERN C=C(C)CC[C@@H](CC)CCCC ZINC000060251977 343352285 /nfs/dbraw/zinc/35/22/85/343352285.db2.gz ZKIDCFZEIQWHHT-LBPRGKRZSA-N 0 0 168.324 4.559 10 30 AJEERN C=C(C)[C@H]1C(C)(C)C=C(C)CC1(C)C ZINC000071789328 166129106 /nfs/dbraw/zinc/12/91/06/166129106.db2.gz GXATYSZBKVMODG-LBPRGKRZSA-N 0 0 192.346 4.581 10 30 AJEERN C=C(C)[C@@H]1C(C)(C)C=C(C)CC1(C)C ZINC000071789329 171195237 /nfs/dbraw/zinc/19/52/37/171195237.db2.gz GXATYSZBKVMODG-GFCCVEGCSA-N 0 0 192.346 4.581 10 30 AJEERN CCCCCCC/C(Cl)=C\Cl ZINC000077944780 573205180 /nfs/dbraw/zinc/20/51/80/573205180.db2.gz ATDIOZCSEWPFRP-CMDGGOBGSA-N 0 0 195.133 4.666 10 30 AJEERN CCCCCCC/C(Cl)=C/Cl ZINC000077944781 573206432 /nfs/dbraw/zinc/20/64/32/573206432.db2.gz ATDIOZCSEWPFRP-HJWRWDBZSA-N 0 0 195.133 4.666 10 30 AJEERN CCCCCCCCCC(F)(F)F ZINC000079469085 171120901 /nfs/dbraw/zinc/12/09/01/171120901.db2.gz IGGXVAUUTYVHBN-UHFFFAOYSA-N 0 0 196.256 4.689 10 30 AJEERN C/C=C(\C)CCCCCCCC ZINC000080451032 343591973 /nfs/dbraw/zinc/59/19/73/343591973.db2.gz LKWKOLGLWOJMQP-LFYBBSHMSA-N 0 0 168.324 4.703 10 30 AJEERN CCCC/C=C\CCCCCC ZINC000080767013 343591995 /nfs/dbraw/zinc/59/19/95/343591995.db2.gz ZOKYTRIEIDWYSG-LUAWRHEFSA-N 0 0 168.324 4.703 10 30 AJEERN CCCCCC/C=C/C(C)(C)C ZINC000082003338 343594553 /nfs/dbraw/zinc/59/45/53/343594553.db2.gz FXXPTVZQBZYDNQ-ZHACJKMWSA-N 0 0 168.324 4.559 10 30 AJEERN CCCC[C@@H](CC)C[C@](C)(C#N)CC ZINC000083775817 572405453 /nfs/dbraw/zinc/40/54/53/572405453.db2.gz GCEHKRJLZHBEFP-CHWSQXEVSA-N 0 0 195.350 4.533 10 30 AJEERN CCCC[C@H](CC)C[C@](C)(C#N)CC ZINC000083775818 572406835 /nfs/dbraw/zinc/40/68/35/572406835.db2.gz GCEHKRJLZHBEFP-QWHCGFSZSA-N 0 0 195.350 4.533 10 30 AJEERN CCCC[C@@H](CC)C[C@@](C)(C#N)CC ZINC000083775819 572404083 /nfs/dbraw/zinc/40/40/83/572404083.db2.gz GCEHKRJLZHBEFP-OLZOCXBDSA-N 0 0 195.350 4.533 10 30 AJEERN CCCC[C@H](CC)C[C@@](C)(C#N)CC ZINC000083775820 572405373 /nfs/dbraw/zinc/40/53/73/572405373.db2.gz GCEHKRJLZHBEFP-STQMWFEESA-N 0 0 195.350 4.533 10 30 AJEERN C=CCC/C=C(\C)CCC=C(C)C ZINC000088189369 166165499 /nfs/dbraw/zinc/16/54/99/166165499.db2.gz VHIVJUNIYOCPSI-JLHYYAGUSA-N 0 0 178.319 4.645 10 30 AJEERN CCCCCCCCC(C)(C)C ZINC000088260429 573305818 /nfs/dbraw/zinc/30/58/18/573305818.db2.gz WBWYXWILSHQILH-UHFFFAOYSA-N 0 0 170.340 4.783 10 30 AJEERN C=CCC/C=C(/C)CCC=C(C)C ZINC000090735675 572540124 /nfs/dbraw/zinc/54/01/24/572540124.db2.gz VHIVJUNIYOCPSI-RAXLEYEMSA-N 0 0 178.319 4.645 10 30 AJEERN C=CCCCCCCCCCC=C ZINC000095871122 171185603 /nfs/dbraw/zinc/18/56/03/171185603.db2.gz BPHFKBMQSYYNGQ-UHFFFAOYSA-N 0 0 180.335 4.869 10 30 AJEERN C=CCCCCCCCC(C)C ZINC000096328217 171185890 /nfs/dbraw/zinc/18/58/90/171185890.db2.gz AQLBDEAOQUJAIE-UHFFFAOYSA-N 0 0 168.324 4.559 10 30 AJEERN CCCCCC/C=C/CC(C)C ZINC000100125844 343711445 /nfs/dbraw/zinc/71/14/45/343711445.db2.gz CFGUMQSRQMBXKT-MDZDMXLPSA-N 0 0 168.324 4.559 10 30 AJEERN CCCCCCCCCCCC=O ZINC000100496838 343717997 /nfs/dbraw/zinc/71/79/97/343717997.db2.gz CQKHFONAFZDDKV-VAWYXSNFSA-N 0 0 184.323 4.589 10 30 AJEERN CC/C=C\CCCCCCCC ZINC000103839699 343728033 /nfs/dbraw/zinc/72/80/33/343728033.db2.gz WLTSXAIICPDFKI-ALCCZGGFSA-N 0 0 168.324 4.703 10 30 AJEERN CCCCCCCCC[C@@H](C)CC#N ZINC000104371627 343730961 /nfs/dbraw/zinc/73/09/61/343730961.db2.gz ZKCZXPOYIUVRIV-CYBMUJFWSA-N 0 0 195.350 4.677 10 30 AJEERN CCCCCCC[C@@H](C)CCC ZINC000111338606 343754222 /nfs/dbraw/zinc/75/42/22/343754222.db2.gz KNMXZGDUJVOTOC-LBPRGKRZSA-N 0 0 170.340 4.783 10 30 in-vitro AJEERN CCCCCCC[C@H](C)CCC ZINC000111338608 343754183 /nfs/dbraw/zinc/75/41/83/343754183.db2.gz KNMXZGDUJVOTOC-GFCCVEGCSA-N 0 0 170.340 4.783 10 30 in-vitro AJEERN C=CCC[C@H](C)CCCCCC ZINC000111349389 343754315 /nfs/dbraw/zinc/75/43/15/343754315.db2.gz HNWYNXVFBLSLQE-LBPRGKRZSA-N 0 0 168.324 4.559 10 30 AJEERN C=CCC[C@@H](C)CCCCCC ZINC000111349392 343754274 /nfs/dbraw/zinc/75/42/74/343754274.db2.gz HNWYNXVFBLSLQE-GFCCVEGCSA-N 0 0 168.324 4.559 10 30 AJEERN C=CCCCCC[C@H](C)CCC ZINC000111349396 574009898 /nfs/dbraw/zinc/00/98/98/574009898.db2.gz KUIGECHVOHJTNQ-GFCCVEGCSA-N 0 0 168.324 4.559 10 30 in-vitro AJEERN CCCCCCCc1ccc(C)cc1 ZINC000111354638 574013558 /nfs/dbraw/zinc/01/35/58/574013558.db2.gz RYEBGSXADPCJTG-UHFFFAOYSA-N 0 0 190.330 4.508 10 30 AJEERN C=CCCCCCCCCC(C)C ZINC000113741293 571884732 /nfs/dbraw/zinc/88/47/32/571884732.db2.gz GRWZFPFQSHTXHM-UHFFFAOYSA-N 0 0 182.351 4.949 10 30 AJEERN CCCCCCCCCCCC(C)=O ZINC000113991019 573052484 /nfs/dbraw/zinc/05/24/84/573052484.db2.gz APYPFHCCLIIHOK-UHFFFAOYSA-N 0 0 198.350 4.979 10 30 AJEERN C=C(CCCC)SCCCCC ZINC000115715515 343767182 /nfs/dbraw/zinc/76/71/82/343767182.db2.gz KCJWMLDRAXZUTI-UHFFFAOYSA-N 0 0 186.364 4.614 10 30 AJEERN CCCCCC/C=C/c1cccs1 ZINC000117759554 573365229 /nfs/dbraw/zinc/36/52/29/573365229.db2.gz FWFLDHYCTYBCAX-VQHVLOKHSA-N 0 0 194.343 4.732 10 30 AJEERN C=CCC/C=C/CC/C=C/C=C(C)C ZINC000137704880 166164044 /nfs/dbraw/zinc/16/40/44/166164044.db2.gz JSNIXUNQFVQSSK-NJHWEWLZSA-N 0 0 190.330 4.811 10 30 AJEERN C=C(C)[C@@H]1CCC(C)(C)C[C@@H]1C(=C)C ZINC000140760963 572603617 /nfs/dbraw/zinc/60/36/17/572603617.db2.gz MAARVJXYMLMANN-QWHCGFSZSA-N 0 0 192.346 4.581 10 30 AJEERN C=C(C)[C@H]1CCC(C)(C)C[C@@H]1C(=C)C ZINC000140761156 572602793 /nfs/dbraw/zinc/60/27/93/572602793.db2.gz MAARVJXYMLMANN-CHWSQXEVSA-N 0 0 192.346 4.581 10 30 AJEERN C=C(C)[C@@H]1CCC(C)(C)C[C@H]1C(=C)C ZINC000140761334 572603377 /nfs/dbraw/zinc/60/33/77/572603377.db2.gz MAARVJXYMLMANN-STQMWFEESA-N 0 0 192.346 4.581 10 30 AJEERN C=C(C)[C@@H]1CC(C)(C)CC[C@@H]1C(=C)C ZINC000140761507 572603361 /nfs/dbraw/zinc/60/33/61/572603361.db2.gz MAARVJXYMLMANN-OLZOCXBDSA-N 0 0 192.346 4.581 10 30 AJEERN C#CCCCCCCC1CCCCC1 ZINC000142898871 344015909 /nfs/dbraw/zinc/01/59/09/344015909.db2.gz CWZWTODCFPWBOK-UHFFFAOYSA-N 0 0 192.346 4.541 10 30 AJEERN CCCCC#CCCC1CCCCC1 ZINC000142911132 344015821 /nfs/dbraw/zinc/01/58/21/344015821.db2.gz GYDQHLMWSZGMIC-UHFFFAOYSA-N 0 0 192.346 4.541 10 30 AJEERN CCCCCC/C=C/C(F)=C(F)F ZINC000204804598 344369885 /nfs/dbraw/zinc/36/98/85/344369885.db2.gz WHQKDBDDGUDZPB-BQYQJAHWSA-N 0 0 192.224 4.591 10 30 AJEERN CCCCCC/C=C\CCC(C)C ZINC000204921557 572967771 /nfs/dbraw/zinc/96/77/71/572967771.db2.gz QNNRPWQSLZMKDT-KTKRTIGZSA-N 0 0 182.351 4.949 10 30 AJEERN C=C(/C=C\[C@H](C)C(C)C)[C@@H](C)C(C)C ZINC000206616126 571826405 /nfs/dbraw/zinc/82/64/05/571826405.db2.gz QBGKCVDLPTXXDG-YOHTUHHASA-N 0 0 194.362 4.683 10 30 AJEERN CCCCCC/C=C/C=C/C=C\Cl ZINC000214688811 572605379 /nfs/dbraw/zinc/60/53/79/572605379.db2.gz ZSCHXIULKWXZKC-CPIUXLSQSA-N 0 0 198.737 4.822 10 30 AJEERN C=C(CCCCCC)c1cccs1 ZINC000214768566 571913792 /nfs/dbraw/zinc/91/37/92/571913792.db2.gz BDDNBJOWCOZSAD-UHFFFAOYSA-N 0 0 194.343 4.732 10 30 AJEERN C=C[C@H](C)/C(=C/Cl)C1CCCCC1 ZINC000306320565 572605225 /nfs/dbraw/zinc/60/52/25/572605225.db2.gz BDBFZOXMIDHWGY-JMZICWNOSA-N 0 0 198.737 4.512 10 30 AJEERN C=C[C@@H](C)/C(=C/Cl)C1CCCCC1 ZINC000306320566 572603668 /nfs/dbraw/zinc/60/36/68/572603668.db2.gz BDBFZOXMIDHWGY-WJEYQPDNSA-N 0 0 198.737 4.512 10 30 AJEERN C=CCCCC[C@H](CC)CCCC ZINC000404468224 572624203 /nfs/dbraw/zinc/62/42/03/572624203.db2.gz OINFAQIMNIZGSA-CYBMUJFWSA-N 0 0 182.351 4.949 10 30 AJEERN C=CCCCC[C@@H](CC)CCCC ZINC000404468226 572625206 /nfs/dbraw/zinc/62/52/06/572625206.db2.gz OINFAQIMNIZGSA-ZDUSSCGKSA-N 0 0 182.351 4.949 10 30 AJEERN C=CCCCCC1CCC(C)CC1 ZINC000404473044 572714108 /nfs/dbraw/zinc/71/41/08/572714108.db2.gz SRPKLFNKNINUOC-UHFFFAOYSA-N 0 0 180.335 4.559 10 30 AJEERN CCCCCCCCc1ccccc1 ZINC000575154919 346714228 /nfs/dbraw/zinc/71/42/28/346714228.db2.gz YXXJJBUOCQEXDO-UHFFFAOYSA-N 0 0 189.322 4.593 10 30 AJEERN CCCCCC/C=C\SCCC ZINC000584610897 346727802 /nfs/dbraw/zinc/72/78/02/346727802.db2.gz BIVHTYDROJIYCJ-LUAWRHEFSA-N 0 0 186.364 4.614 10 30 AJEERN C=CC[C@H](C)C[C@@H](CC)CCCC ZINC000715795991 573408873 /nfs/dbraw/zinc/40/88/73/573408873.db2.gz LQPTXOKFASEGAG-STQMWFEESA-N 0 0 182.351 4.805 10 30 AJEERN