smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC[C@@H]1CC[C@@H]2CCC[C@H](C)[N@@H+]12 ZINC000005821921 166918870 /nfs/dbraw/zinc/91/88/70/166918870.db2.gz HFUFMWLNHRIKMV-XQQFMLRXSA-N 1 1 195.350 3.582 10 0 AHAEMO CCCC[C@@H]1CC[C@@H]2CCC[C@@H](C)[N@@H+]12 ZINC000013508846 571984084 /nfs/dbraw/zinc/98/40/84/571984084.db2.gz HFUFMWLNHRIKMV-UPJWGTAASA-N 1 1 195.350 3.582 10 0 AHAEMO CC(C)n1cc[nH+]c1C1CCCCC1 ZINC000075841398 572902367 /nfs/dbraw/zinc/90/23/67/572902367.db2.gz RCTLSDQVSQNTNL-UHFFFAOYSA-N 1 1 192.306 3.512 10 0 AHAEMO CCCC1CCC(C(=[NH2+])OCC)CC1 ZINC000083780991 572409664 /nfs/dbraw/zinc/40/96/64/572409664.db2.gz ADWQMYHLFPPHOS-UHFFFAOYSA-N 1 1 197.322 3.607 10 0 AHAEMO CC[C@@H]1CCCC[N@H+]1C1=CCCCC1 ZINC000103541470 571705645 /nfs/dbraw/zinc/70/56/45/571705645.db2.gz WUORAFNQRDKZPW-GFCCVEGCSA-N 1 1 193.334 3.709 10 0 AHAEMO C[N@H+](C1=CCCCC1)C1CCCCC1 ZINC000139540601 571721080 /nfs/dbraw/zinc/72/10/80/571721080.db2.gz CDOSCEKDPMJOJF-UHFFFAOYSA-N 1 1 193.334 3.709 10 0 AHAEMO CC(C)(C)[C@H]1CCC[N@H+](C(C)(C)C)C1 ZINC000141062946 344003472 /nfs/dbraw/zinc/00/34/72/344003472.db2.gz OKSBQBXTVXSWCV-NSHDSACASA-N 1 1 197.366 3.543 10 0 AHAEMO CC(C)(C)[C@@H]1CCC[N@H+](C(C)(C)C)C1 ZINC000143585117 344020271 /nfs/dbraw/zinc/02/02/71/344020271.db2.gz OKSBQBXTVXSWCV-LLVKDONJSA-N 1 1 197.366 3.543 10 0 AHAEMO CC(C)(C)[C@@H]1CCCC[N@H+]1C(C)(C)C ZINC000146172333 344039475 /nfs/dbraw/zinc/03/94/75/344039475.db2.gz HZIPGRNTQUVUAG-NSHDSACASA-N 1 1 197.366 3.686 10 0 AHAEMO CC(C)(C)[C@H]1CCCC[N@H+]1C(C)(C)C ZINC000146172509 344039383 /nfs/dbraw/zinc/03/93/83/344039383.db2.gz HZIPGRNTQUVUAG-LLVKDONJSA-N 1 1 197.366 3.686 10 0 AHAEMO CC[Si](C)(C)[N@@H+]1C=CCCCCC1 ZINC000197992566 171218765 /nfs/dbraw/zinc/21/87/65/171218765.db2.gz MDVNQKVFVWMQTO-UHFFFAOYSA-N 1 1 197.398 3.601 10 0 AHAEMO C[C@@H]1CC[C@H](C)[P@@H+]1C1CCCC1 ZINC000199712493 573093701 /nfs/dbraw/zinc/09/37/01/573093701.db2.gz WRXBGOZPYWMDEO-DHHPTOIESA-N 1 1 184.263 3.982 10 0 AHAEMO CC[C@@H](C)[C@@H](C)[N@@H+](C)C(C)(C)CC ZINC000308167733 572887083 /nfs/dbraw/zinc/88/70/83/572887083.db2.gz AGHSRKMZXVQCEL-GHMZBOCLSA-N 1 1 185.355 3.541 10 0 AHAEMO CC[C@@H](C)[C@H](C)[N@@H+](C)C(C)(C)CC ZINC000308167741 572885609 /nfs/dbraw/zinc/88/56/09/572885609.db2.gz AGHSRKMZXVQCEL-MNOVXSKESA-N 1 1 185.355 3.541 10 0 AHAEMO CC[C@H](C)[C@H](C)[N@@H+](C)C(C)(C)CC ZINC000308167748 572887090 /nfs/dbraw/zinc/88/70/90/572887090.db2.gz AGHSRKMZXVQCEL-QWRGUYRKSA-N 1 1 185.355 3.541 10 0 AHAEMO CC[C@H](C)[C@@H](C)[N@@H+](C)C(C)(C)CC ZINC000308167751 572886885 /nfs/dbraw/zinc/88/68/85/572886885.db2.gz AGHSRKMZXVQCEL-WDEREUQCSA-N 1 1 185.355 3.541 10 0 AHAEMO CCC[N@@H+](CCC(C)C)C(C)(C)C ZINC000308210690 572943003 /nfs/dbraw/zinc/94/30/03/572943003.db2.gz GFGRDSLIMZJNKR-UHFFFAOYSA-N 1 1 185.355 3.543 10 0 AHAEMO CCC[C@@H](C)[C@H](C)[N@@H+](CC)CCC ZINC000308214510 572948562 /nfs/dbraw/zinc/94/85/62/572948562.db2.gz IITYXKAGLHNHEY-NEPJUHHUSA-N 1 1 185.355 3.543 10 0 AHAEMO CCC[C@@H](C)[C@@H](C)[N@@H+](CC)CCC ZINC000308214513 572949936 /nfs/dbraw/zinc/94/99/36/572949936.db2.gz IITYXKAGLHNHEY-VXGBXAGGSA-N 1 1 185.355 3.543 10 0 AHAEMO CCC[C@H](C)[C@@H](C)[N@@H+](CC)C(C)C ZINC000308231795 573002159 /nfs/dbraw/zinc/00/21/59/573002159.db2.gz OZMNNQSONKIJJN-NWDGAFQWSA-N 1 1 185.355 3.541 10 0 AHAEMO CCC[C@H](C)[C@H](C)[N@@H+](CC)C(C)C ZINC000308231796 573002837 /nfs/dbraw/zinc/00/28/37/573002837.db2.gz OZMNNQSONKIJJN-RYUDHWBXSA-N 1 1 185.355 3.541 10 0 AHAEMO CCC[C@@H](C)[C@@H](C)[N@@H+](CC)C(C)C ZINC000308231797 573005444 /nfs/dbraw/zinc/00/54/44/573005444.db2.gz OZMNNQSONKIJJN-VXGBXAGGSA-N 1 1 185.355 3.541 10 0 AHAEMO CC[N@@H+](C(C)C)[C@@H](C)c1cccs1 ZINC000308241259 573058638 /nfs/dbraw/zinc/05/86/38/573058638.db2.gz SUWHYCYUSSDALK-JTQLQIEISA-N 1 1 197.347 3.539 10 0 AHAEMO CCCC[N@@H+](C)[C@H](C)CCC(C)C ZINC000308245629 573067954 /nfs/dbraw/zinc/06/79/54/573067954.db2.gz VMFFFGIYANRQFK-GFCCVEGCSA-N 1 1 185.355 3.543 10 0 AHAEMO CCCC[N@@H+](C)[C@@H](C)CCC(C)C ZINC000308245630 573070633 /nfs/dbraw/zinc/07/06/33/573070633.db2.gz VMFFFGIYANRQFK-LBPRGKRZSA-N 1 1 185.355 3.543 10 0 AHAEMO CCC[C@H](C)[N@@H+](CC)CC(C)(C)C ZINC000308247482 573048413 /nfs/dbraw/zinc/04/84/13/573048413.db2.gz XQHMEVBVHRUSEX-NSHDSACASA-N 1 1 185.355 3.543 10 0 AHAEMO CCC[C@@H](C)[N@@H+](C)[C@H](C)C(C)(C)C ZINC000308356632 573354325 /nfs/dbraw/zinc/35/43/25/573354325.db2.gz KXSCOXJWLCJLGE-GHMZBOCLSA-N 1 1 185.355 3.541 10 0 AHAEMO CCC[C@@H](C)[N@@H+](C)[C@@H](C)C(C)(C)C ZINC000308356634 573352830 /nfs/dbraw/zinc/35/28/30/573352830.db2.gz KXSCOXJWLCJLGE-MNOVXSKESA-N 1 1 185.355 3.541 10 0 AHAEMO CCC[C@H](C)[N@@H+](C)[C@H](C)C(C)(C)C ZINC000308356639 573354655 /nfs/dbraw/zinc/35/46/55/573354655.db2.gz KXSCOXJWLCJLGE-WDEREUQCSA-N 1 1 185.355 3.541 10 0 AHAEMO CCC[N@@H+](C)[C@@H](CC)c1cccs1 ZINC000308437406 573784111 /nfs/dbraw/zinc/78/41/11/573784111.db2.gz XIFPKRJKYMGSOT-JTQLQIEISA-N 1 1 197.347 3.541 10 0 AHAEMO CCC[N@@H+](C)[C@H](CC)c1cccs1 ZINC000308437407 573785969 /nfs/dbraw/zinc/78/59/69/573785969.db2.gz XIFPKRJKYMGSOT-SNVBAGLBSA-N 1 1 197.347 3.541 10 0 AHAEMO CCC[C@@H](C)[N@@H+](CC)[C@@H](C)C(C)C ZINC000308443490 573802745 /nfs/dbraw/zinc/80/27/45/573802745.db2.gz ACAHBTGJLPVTSU-NEPJUHHUSA-N 1 1 185.355 3.541 10 0 AHAEMO CCC[C@H](C)[N@@H+](CC)[C@H](C)C(C)C ZINC000308443491 573801761 /nfs/dbraw/zinc/80/17/61/573801761.db2.gz ACAHBTGJLPVTSU-NWDGAFQWSA-N 1 1 185.355 3.541 10 0 AHAEMO CCC[C@H](C)[N@@H+](CC)[C@@H](C)C(C)C ZINC000308443492 573801312 /nfs/dbraw/zinc/80/13/12/573801312.db2.gz ACAHBTGJLPVTSU-RYUDHWBXSA-N 1 1 185.355 3.541 10 0 AHAEMO CCC[C@@H](C)[N@@H+](CC)[C@H](C)C(C)C ZINC000308443493 573801272 /nfs/dbraw/zinc/80/12/72/573801272.db2.gz ACAHBTGJLPVTSU-VXGBXAGGSA-N 1 1 185.355 3.541 10 0 AHAEMO CCCC[N@@H+](C)[C@@H](C)c1ccsc1 ZINC000308458593 573872057 /nfs/dbraw/zinc/87/20/57/573872057.db2.gz GUPIKDYMFAMAJM-JTQLQIEISA-N 1 1 197.347 3.541 10 0 AHAEMO CCCC[N@@H+](C)[C@H](C)c1ccsc1 ZINC000308458594 573872341 /nfs/dbraw/zinc/87/23/41/573872341.db2.gz GUPIKDYMFAMAJM-SNVBAGLBSA-N 1 1 197.347 3.541 10 0 AHAEMO CCCCC[N@@H+](C)[C@H](C)CC(C)C ZINC000308465020 573926332 /nfs/dbraw/zinc/92/63/32/573926332.db2.gz IUTGBFMHRXIISC-GFCCVEGCSA-N 1 1 185.355 3.543 10 0 AHAEMO CCCCC[N@@H+](C)[C@@H](C)CC(C)C ZINC000308465022 573928013 /nfs/dbraw/zinc/92/80/13/573928013.db2.gz IUTGBFMHRXIISC-LBPRGKRZSA-N 1 1 185.355 3.543 10 0 AHAEMO CCC(CC)[N@H+](C)[C@H](C)[C@H](C)CC ZINC000393568220 573887955 /nfs/dbraw/zinc/88/79/55/573887955.db2.gz XZBKFTPISGJNRC-GHMZBOCLSA-N 1 1 185.355 3.541 10 0 AHAEMO CCC(CC)[N@H+](C)[C@@H](C)[C@H](C)CC ZINC000393568221 573882961 /nfs/dbraw/zinc/88/29/61/573882961.db2.gz XZBKFTPISGJNRC-MNOVXSKESA-N 1 1 185.355 3.541 10 0 AHAEMO CCC(CC)[N@H+](C)[C@@H](C)[C@@H](C)CC ZINC000393568223 573884602 /nfs/dbraw/zinc/88/46/02/573884602.db2.gz XZBKFTPISGJNRC-QWRGUYRKSA-N 1 1 185.355 3.541 10 0 AHAEMO CCC(CC)[N@H+](C)[C@H](C)[C@@H](C)CC ZINC000393568226 573810603 /nfs/dbraw/zinc/81/06/03/573810603.db2.gz XZBKFTPISGJNRC-WDEREUQCSA-N 1 1 185.355 3.541 10 0 AHAEMO CC(C)[N@H+]1CCCC[C@H](C(C)(C)C)C1 ZINC000616602809 347109922 /nfs/dbraw/zinc/10/99/22/347109922.db2.gz OSGCHXJNAOAYQG-LBPRGKRZSA-N 1 1 197.366 3.543 10 0 AHAEMO CC(C)[C@H]1CCCCC[N@H+]1C(C)(C)C ZINC000616604304 347110311 /nfs/dbraw/zinc/11/03/11/347110311.db2.gz BZJHPWGUGWKVHW-GFCCVEGCSA-N 1 1 197.366 3.686 10 0 AHAEMO CC(C)[C@H]1CCCC[N@H+](C(C)(C)C)C1 ZINC000616605291 347110912 /nfs/dbraw/zinc/11/09/12/347110912.db2.gz XRXQTONYGSECDM-LBPRGKRZSA-N 1 1 197.366 3.543 10 0 AHAEMO CC(C)[N@H+]1CCCCC[C@@H]1C(C)(C)C ZINC000616606099 347111096 /nfs/dbraw/zinc/11/10/96/347111096.db2.gz YPTYTHFBABOGSW-GFCCVEGCSA-N 1 1 197.366 3.686 10 0 AHAEMO CC(C)[C@@H]1CCCCC[N@H+]1C(C)(C)C ZINC000616626292 347129150 /nfs/dbraw/zinc/12/91/50/347129150.db2.gz BZJHPWGUGWKVHW-LBPRGKRZSA-N 1 1 197.366 3.686 10 0 AHAEMO CC(C)[N@H+]1CCCCC[C@H]1C(C)(C)C ZINC000616634628 347134952 /nfs/dbraw/zinc/13/49/52/347134952.db2.gz YPTYTHFBABOGSW-LBPRGKRZSA-N 1 1 197.366 3.686 10 0 AHAEMO CC(C)[N@H+]1CCCC[C@@H](C(C)(C)C)C1 ZINC000616654841 347155998 /nfs/dbraw/zinc/15/59/98/347155998.db2.gz OSGCHXJNAOAYQG-GFCCVEGCSA-N 1 1 197.366 3.543 10 0 AHAEMO CC(C)[C@@H]1CCCC[N@H+](C(C)(C)C)C1 ZINC000616656439 347157054 /nfs/dbraw/zinc/15/70/54/347157054.db2.gz XRXQTONYGSECDM-GFCCVEGCSA-N 1 1 197.366 3.543 10 0 AHAEMO CCC(CC)C[N@@H+](C)[C@H](C)C(C)(C)C ZINC000687716197 571690561 /nfs/dbraw/zinc/69/05/61/571690561.db2.gz CVUAITRPHSKMGC-LLVKDONJSA-N 1 1 199.382 3.789 10 0 AHAEMO CCC(CC)C[N@@H+](C)[C@@H](C)C(C)(C)C ZINC000687716198 571692101 /nfs/dbraw/zinc/69/21/01/571692101.db2.gz CVUAITRPHSKMGC-NSHDSACASA-N 1 1 199.382 3.789 10 0 AHAEMO CCC(CC)C[N@@H+](CC(C)C)C1CC1 ZINC000687802898 571830740 /nfs/dbraw/zinc/83/07/40/571830740.db2.gz KHSKXMITRFMSPZ-UHFFFAOYSA-N 1 1 197.366 3.543 10 0 AHAEMO