smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]1C[N@@H+](C(C)(C)C)CC[C@@H]1N(C)C 4947573 573482082 /nfs/dbraw/zinc/48/20/82/573482082.db2.gz JSNCSHJZVZNBDE-QWRGUYRKSA-N 1 3 198.354 2.057 50 0 AEAAHO C[C@H]1C[N@H+](C(C)(C)C)CC[C@@H]1N(C)C 4947573 573482094 /nfs/dbraw/zinc/48/20/94/573482094.db2.gz JSNCSHJZVZNBDE-QWRGUYRKSA-N 1 3 198.354 2.057 50 0 AEAAHO C[C@H]1CN(C(C)(C)C)CC[C@@H]1[NH+](C)C 4947573 573482099 /nfs/dbraw/zinc/48/20/99/573482099.db2.gz JSNCSHJZVZNBDE-QWRGUYRKSA-N 1 3 198.354 2.057 50 0 AEAAHO C[C@@H]1C[N@@H+](C(C)(C)C)CC[C@@H]1N(C)C 4947571 573483173 /nfs/dbraw/zinc/48/31/73/573483173.db2.gz JSNCSHJZVZNBDE-MNOVXSKESA-N 1 3 198.354 2.057 50 0 AEAAHO C[C@@H]1C[N@H+](C(C)(C)C)CC[C@@H]1N(C)C 4947571 573483178 /nfs/dbraw/zinc/48/31/78/573483178.db2.gz JSNCSHJZVZNBDE-MNOVXSKESA-N 1 3 198.354 2.057 50 0 AEAAHO C[C@@H]1CN(C(C)(C)C)CC[C@@H]1[NH+](C)C 4947571 573483184 /nfs/dbraw/zinc/48/31/84/573483184.db2.gz JSNCSHJZVZNBDE-MNOVXSKESA-N 1 3 198.354 2.057 50 0 AEAAHO CN1C(C)(C)CC([NH+](C)C)CC1(C)C 2539415 342975441 /nfs/dbraw/zinc/97/54/41/342975441.db2.gz VEBFUHQIQCLTJD-UHFFFAOYSA-N 1 3 198.354 2.199 50 0 AEAAHO CCC[NH+](CCC)C[C@@H]1CCCNC1 19486312 343056033 /nfs/dbraw/zinc/05/60/33/343056033.db2.gz IQEUIMXFUTWNLZ-GFCCVEGCSA-N 1 3 198.354 2.108 50 0 AEAAHO CCC[NH+](CCC)C[C@H]1CCCNC1 19486314 343056078 /nfs/dbraw/zinc/05/60/78/343056078.db2.gz IQEUIMXFUTWNLZ-LBPRGKRZSA-N 1 3 198.354 2.108 50 0 AEAAHO C1CCCC([NH2+]C2CCNCC2)CC1 4312825 166088905 /nfs/dbraw/zinc/08/89/05/166088905.db2.gz WVWVYEJJBYWAOQ-UHFFFAOYSA-N 1 3 196.338 2.051 50 0 AEAAHO C1CCN(CC[C@@H]2CCCC[NH2+]2)CC1 68060 166091126 /nfs/dbraw/zinc/09/11/26/166091126.db2.gz SKMHPZXWMNAWGC-LBPRGKRZSA-N 1 3 196.338 2.005 50 0 in-vitro AEAAHO C1CCN(CC[C@H]2CCCC[NH2+]2)CC1 68058 166091773 /nfs/dbraw/zinc/09/17/73/166091773.db2.gz SKMHPZXWMNAWGC-GFCCVEGCSA-N 1 3 196.338 2.005 50 0 in-vitro AEAAHO CC(C)(C)NCCC[NH2+]C(C)(C)C 2557117 166365463 /nfs/dbraw/zinc/36/54/63/166365463.db2.gz NIMAFSFVBYEOTB-UHFFFAOYSA-N 1 3 186.343 2.153 50 0 in-vitro AEAAHO CC(C)P(CC[NH3+])C(C)C 43199408 166563167 /nfs/dbraw/zinc/56/31/67/166563167.db2.gz QUVUVMRUSAKOPB-UHFFFAOYSA-N 1 3 161.229 2.244 50 0 AEAAHO CCN(CC)CCC[NH2+]C1CCCC1 6651025 167165929 /nfs/dbraw/zinc/16/59/29/167165929.db2.gz KOVVWSCRCHWJPH-UHFFFAOYSA-N 1 3 198.354 2.251 50 0 AEAAHO CCN(CC)CCC[NH+](CC)CC 2534759 167167368 /nfs/dbraw/zinc/16/73/68/167167368.db2.gz RCZLVPFECJNLMZ-UHFFFAOYSA-N 1 3 186.343 2.060 50 0 AEAAHO CCNCCC[N@H+](C)C1CCCCC1 19736983 167262653 /nfs/dbraw/zinc/26/26/53/167262653.db2.gz RUTCQQXZNLCDRZ-UHFFFAOYSA-N 1 3 198.354 2.251 50 0 AEAAHO CCNCCC[N@@H+](C)C1CCCCC1 19736983 167262657 /nfs/dbraw/zinc/26/26/57/167262657.db2.gz RUTCQQXZNLCDRZ-UHFFFAOYSA-N 1 3 198.354 2.251 50 0 AEAAHO CC[NH2+]CCCN(C)C1CCCCC1 19736983 167262658 /nfs/dbraw/zinc/26/26/58/167262658.db2.gz RUTCQQXZNLCDRZ-UHFFFAOYSA-N 1 3 198.354 2.251 50 0 AEAAHO NCC[C@@H]1CCCC[N@@H+]1C1CCCC1 22014060 169192744 /nfs/dbraw/zinc/19/27/44/169192744.db2.gz LSNNKIICNWTISK-LBPRGKRZSA-N 1 3 196.338 2.132 50 0 AEAAHO NCC[C@@H]1CCCC[N@H+]1C1CCCC1 22014060 169192746 /nfs/dbraw/zinc/19/27/46/169192746.db2.gz LSNNKIICNWTISK-LBPRGKRZSA-N 1 3 196.338 2.132 50 0 AEAAHO NCC[C@H]1CCCC[N@@H+]1C1CCCC1 12343487 169195200 /nfs/dbraw/zinc/19/52/00/169195200.db2.gz LSNNKIICNWTISK-GFCCVEGCSA-N 1 3 196.338 2.132 50 0 AEAAHO NCC[C@H]1CCCC[N@H+]1C1CCCC1 12343487 169195201 /nfs/dbraw/zinc/19/52/01/169195201.db2.gz LSNNKIICNWTISK-GFCCVEGCSA-N 1 3 196.338 2.132 50 0 AEAAHO NC1CC[NH+](C2CCCCCC2)CC1 4312889 171012290 /nfs/dbraw/zinc/01/22/90/171012290.db2.gz RKFJCZXYGHNXBR-UHFFFAOYSA-N 1 3 196.338 2.132 50 0 AEAAHO CCCC[NH+](CCCC)CCCN 1693407 342959460 /nfs/dbraw/zinc/95/94/60/342959460.db2.gz KYCGURZGBKFEQB-UHFFFAOYSA-N 1 3 186.343 2.237 50 0 AEAAHO CCC[NH+](CCC)CCCNCC 19736985 343059627 /nfs/dbraw/zinc/05/96/27/343059627.db2.gz GGXXYUZVXHQVKZ-UHFFFAOYSA-N 1 3 186.343 2.108 50 0 AEAAHO CCCCN(C)CC[C@H]1CCCC[NH2+]1 26516786 343089683 /nfs/dbraw/zinc/08/96/83/343089683.db2.gz PSLHBKKHZKMUKL-GFCCVEGCSA-N 1 3 198.354 2.251 50 0 AEAAHO CCCCN(C)CC[C@@H]1CCCC[NH2+]1 26516784 343089743 /nfs/dbraw/zinc/08/97/43/343089743.db2.gz PSLHBKKHZKMUKL-LBPRGKRZSA-N 1 3 198.354 2.251 50 0 AEAAHO CC(C)[N@H+](CCCN)C1CCCCC1 36883460 343152774 /nfs/dbraw/zinc/15/27/74/343152774.db2.gz FXAJCEWCRWAPGN-UHFFFAOYSA-N 1 3 198.354 2.378 50 0 AEAAHO CC(C)[N@@H+](CCCN)C1CCCCC1 36883460 343152776 /nfs/dbraw/zinc/15/27/76/343152776.db2.gz FXAJCEWCRWAPGN-UHFFFAOYSA-N 1 3 198.354 2.378 50 0 AEAAHO CCCC[NH2+]CCNC1CCCCC1 39712880 343214147 /nfs/dbraw/zinc/21/41/47/343214147.db2.gz FUDYXVRDAACWHW-UHFFFAOYSA-N 1 3 198.354 2.298 50 0 AEAAHO CC1(N)CC[NH+](C2CCCCC2)CC1 104456427 343731527 /nfs/dbraw/zinc/73/15/27/343731527.db2.gz WCAJJBYVMDMDSJ-UHFFFAOYSA-N 1 3 196.338 2.132 50 0 AEAAHO CC1([NH3+])CCN(C2CCCCC2)CC1 104456427 343731528 /nfs/dbraw/zinc/73/15/28/343731528.db2.gz WCAJJBYVMDMDSJ-UHFFFAOYSA-N 1 3 196.338 2.132 50 0 AEAAHO C[C@H]1C[N@@H+](C(C)(C)C)CC[C@H]1N(C)C 101810080 630905434 /nfs/dbraw/zinc/90/54/34/630905434.db2.gz JSNCSHJZVZNBDE-WDEREUQCSA-N 1 3 198.354 2.057 50 0 AEAAHO C[C@H]1C[N@H+](C(C)(C)C)CC[C@H]1N(C)C 101810080 630905438 /nfs/dbraw/zinc/90/54/38/630905438.db2.gz JSNCSHJZVZNBDE-WDEREUQCSA-N 1 3 198.354 2.057 50 0 AEAAHO C[C@H]1CN(C(C)(C)C)CC[C@H]1[NH+](C)C 101810080 630905441 /nfs/dbraw/zinc/90/54/41/630905441.db2.gz JSNCSHJZVZNBDE-WDEREUQCSA-N 1 3 198.354 2.057 50 0 AEAAHO C[C@@H]1C[N@@H+](C(C)(C)C)CC[C@H]1N(C)C 5729933 1224162547 /nfs/dbraw/zinc/16/25/47/1224162547.db2.gz JSNCSHJZVZNBDE-GHMZBOCLSA-N 1 3 198.354 2.057 50 0 AEAAHO C[C@@H]1C[N@H+](C(C)(C)C)CC[C@H]1N(C)C 5729933 1224162549 /nfs/dbraw/zinc/16/25/49/1224162549.db2.gz JSNCSHJZVZNBDE-GHMZBOCLSA-N 1 3 198.354 2.057 50 0 AEAAHO C[C@@H]1CN(C(C)(C)C)CC[C@H]1[NH+](C)C 5729933 1224162553 /nfs/dbraw/zinc/16/25/53/1224162553.db2.gz JSNCSHJZVZNBDE-GHMZBOCLSA-N 1 3 198.354 2.057 50 0 AEAAHO