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]1[NH+](C)C 4947573 573482076 /nfs/dbraw/zinc/48/20/76/573482076.db2.gz JSNCSHJZVZNBDE-QWRGUYRKSA-N 2 1 198.354 2.057 50 0 AEAAMP C[C@@H]1C[N@H+](C(C)(C)C)CC[C@@H]1[NH+](C)C 4947571 573483170 /nfs/dbraw/zinc/48/31/70/573483170.db2.gz JSNCSHJZVZNBDE-MNOVXSKESA-N 2 1 198.354 2.057 50 0 AEAAMP C[C@H]1CCC[C@@H](C)[N@H+]1CCCCC[NH3+] 49580611 343276234 /nfs/dbraw/zinc/27/62/34/343276234.db2.gz SUKGAHDFSLAYEI-TXEJJXNPSA-N 2 1 198.354 2.378 50 0 AEAAMP C1CC[NH2+][C@@H](C[NH+]2CCCCC2)CC1 39706223 166091101 /nfs/dbraw/zinc/09/11/01/166091101.db2.gz DHZOWGHJJJZOSM-GFCCVEGCSA-N 2 1 196.338 2.005 50 0 in-vitro AEAAMP C1CC[NH2+][C@H](C[NH+]2CCCCC2)CC1 39706224 166091353 /nfs/dbraw/zinc/09/13/53/166091353.db2.gz DHZOWGHJJJZOSM-LBPRGKRZSA-N 2 1 196.338 2.005 50 0 in-vitro AEAAMP CC(=[NH2+])C[n+]1ccc2ccccc2c1 406408 166230617 /nfs/dbraw/zinc/23/06/17/166230617.db2.gz CLBKTDZMHIMPAH-UHFFFAOYSA-N 2 1 185.250 2.167 50 0 AEAAMP C[C@@H]([NH2+]C(C)(C)C[NH3+])c1ccccc1 57218618 168377481 /nfs/dbraw/zinc/37/74/81/168377481.db2.gz KQXCVPMSXIJIDD-SNVBAGLBSA-N 2 1 192.306 2.075 50 0 in-vitro AEAAMP [NH3+]CC[C@@H]1CCCC[N@H+]1C1CCCC1 22014060 169192742 /nfs/dbraw/zinc/19/27/42/169192742.db2.gz LSNNKIICNWTISK-LBPRGKRZSA-N 2 1 196.338 2.132 50 0 AEAAMP [NH3+]CC[C@H]1CCCC[N@H+]1C1CCCC1 12343487 169195199 /nfs/dbraw/zinc/19/51/99/169195199.db2.gz LSNNKIICNWTISK-GFCCVEGCSA-N 2 1 196.338 2.132 50 0 AEAAMP C[N@@H+]1CCCC[C@@H]1[C@@H]1CCCCC[NH2+]1 39706221 171079605 /nfs/dbraw/zinc/07/96/05/171079605.db2.gz FOKUOISMVYSDEI-NWDGAFQWSA-N 2 1 196.338 2.003 50 0 in-vitro AEAAMP C[N@H+]1CCCC[C@@H]1[C@@H]1CCCCC[NH2+]1 39706221 171079608 /nfs/dbraw/zinc/07/96/08/171079608.db2.gz FOKUOISMVYSDEI-NWDGAFQWSA-N 2 1 196.338 2.003 50 0 in-vitro AEAAMP C[N@@H+]1CCCC[C@H]1[C@@H]1CCCCC[NH2+]1 39706222 171079852 /nfs/dbraw/zinc/07/98/52/171079852.db2.gz FOKUOISMVYSDEI-RYUDHWBXSA-N 2 1 196.338 2.003 50 0 in-vitro AEAAMP C[N@H+]1CCCC[C@H]1[C@@H]1CCCCC[NH2+]1 39706222 171079854 /nfs/dbraw/zinc/07/98/54/171079854.db2.gz FOKUOISMVYSDEI-RYUDHWBXSA-N 2 1 196.338 2.003 50 0 in-vitro AEAAMP CCN(CC)[C@@H](C[NH3+])c1ccccc1 95483745 171136000 /nfs/dbraw/zinc/13/60/00/171136000.db2.gz ZXCVEIVPQIPKIO-LBPRGKRZSA-N 2 1 192.306 2.028 50 0 AEAAMP C[N@@H+]1CCCC[C@H]1[C@H]1CCCCC[NH2+]1 239302810 171219301 /nfs/dbraw/zinc/21/93/01/171219301.db2.gz FOKUOISMVYSDEI-NEPJUHHUSA-N 2 1 196.338 2.003 50 0 in-vitro AEAAMP C[N@H+]1CCCC[C@H]1[C@H]1CCCCC[NH2+]1 239302810 171219303 /nfs/dbraw/zinc/21/93/03/171219303.db2.gz FOKUOISMVYSDEI-NEPJUHHUSA-N 2 1 196.338 2.003 50 0 in-vitro AEAAMP C[NH+]1CCC([NH2+]C2CCCCC2)CC1 14608618 325597367 /nfs/dbraw/zinc/59/73/67/325597367.db2.gz PEJMIIJDQORDIO-UHFFFAOYSA-N 2 1 196.338 2.003 50 0 in-vitro AEAAMP CCCC[N@H+](C)C1CC[NH+](CC)CC1 2499038 342972472 /nfs/dbraw/zinc/97/24/72/342972472.db2.gz DCOHWNATZOGSIB-UHFFFAOYSA-N 2 1 198.354 2.203 50 0 AEAAMP CCCC[N@@H+](C)C1CC[NH+](CC)CC1 2499038 342972474 /nfs/dbraw/zinc/97/24/74/342972474.db2.gz DCOHWNATZOGSIB-UHFFFAOYSA-N 2 1 198.354 2.203 50 0 AEAAMP C[N@@H+](CCCCC[NH3+])C1CCCCC1 4226782 342989096 /nfs/dbraw/zinc/98/90/96/342989096.db2.gz SWIHYJTVJWEJCY-UHFFFAOYSA-N 2 1 198.354 2.380 50 0 AEAAMP C[N@@H+](C1CCCCC1)C1CC[NH2+]CC1 19437779 343055008 /nfs/dbraw/zinc/05/50/08/343055008.db2.gz HKZNMTVJBSCTBY-UHFFFAOYSA-N 2 1 196.338 2.003 50 0 AEAAMP C[N@@H+]1CCCC[C@@H]1[C@H]1CCCCC[NH2+]1 22129781 343079318 /nfs/dbraw/zinc/07/93/18/343079318.db2.gz FOKUOISMVYSDEI-VXGBXAGGSA-N 2 1 196.338 2.003 50 0 in-vitro AEAAMP C[N@H+]1CCCC[C@@H]1[C@H]1CCCCC[NH2+]1 22129781 343079320 /nfs/dbraw/zinc/07/93/20/343079320.db2.gz FOKUOISMVYSDEI-VXGBXAGGSA-N 2 1 196.338 2.003 50 0 in-vitro AEAAMP CCCC[N@@H+](C)CC[C@H]1CCCC[NH2+]1 26516786 343089680 /nfs/dbraw/zinc/08/96/80/343089680.db2.gz PSLHBKKHZKMUKL-GFCCVEGCSA-N 2 1 198.354 2.251 50 0 AEAAMP CCCC[N@@H+](C)CC[C@@H]1CCCC[NH2+]1 26516784 343089741 /nfs/dbraw/zinc/08/97/41/343089741.db2.gz PSLHBKKHZKMUKL-LBPRGKRZSA-N 2 1 198.354 2.251 50 0 AEAAMP CC[C@@H]1CCCC[N@H+]1C1CC[NH2+]CC1 31992560 343095222 /nfs/dbraw/zinc/09/52/22/343095222.db2.gz WKZIMNAVEOJMLB-LLVKDONJSA-N 2 1 196.338 2.003 50 0 AEAAMP CC[C@H]1CCCC[N@H+]1C1CC[NH2+]CC1 31992562 343095397 /nfs/dbraw/zinc/09/53/97/343095397.db2.gz WKZIMNAVEOJMLB-NSHDSACASA-N 2 1 196.338 2.003 50 0 AEAAMP CC[C@@H]1CCCC[N@@H+]1CC[NH2+]C(C)C 32445527 343102141 /nfs/dbraw/zinc/10/21/41/343102141.db2.gz DFHGLJRVGDKWJM-GFCCVEGCSA-N 2 1 198.354 2.249 50 0 in-vitro AEAAMP CC[C@@H]1CCCC[N@H+]1CC[NH2+]C(C)C 32445527 343102143 /nfs/dbraw/zinc/10/21/43/343102143.db2.gz DFHGLJRVGDKWJM-GFCCVEGCSA-N 2 1 198.354 2.249 50 0 in-vitro AEAAMP CC[C@H]1CCCC[N@@H+]1CC[NH2+]C(C)C 32445528 343102256 /nfs/dbraw/zinc/10/22/56/343102256.db2.gz DFHGLJRVGDKWJM-LBPRGKRZSA-N 2 1 198.354 2.249 50 0 in-vitro AEAAMP CC[C@H]1CCCC[N@H+]1CC[NH2+]C(C)C 32445528 343102258 /nfs/dbraw/zinc/10/22/58/343102258.db2.gz DFHGLJRVGDKWJM-LBPRGKRZSA-N 2 1 198.354 2.249 50 0 in-vitro AEAAMP CCCC[N@@H+](C)CCC1CC[NH2+]CC1 34972493 343126640 /nfs/dbraw/zinc/12/66/40/343126640.db2.gz OHNUDOJFMVSBKE-UHFFFAOYSA-N 2 1 198.354 2.108 50 0 AEAAMP CC(C)[N@@H+](CCC[NH3+])C1CCCCC1 36883460 343152773 /nfs/dbraw/zinc/15/27/73/343152773.db2.gz FXAJCEWCRWAPGN-UHFFFAOYSA-N 2 1 198.354 2.378 50 0 AEAAMP CCCC[N@@H+](C)CC[C@@H]1CCC[NH2+]C1 42783349 343249265 /nfs/dbraw/zinc/24/92/65/343249265.db2.gz TZQQFZLFEALDJU-LBPRGKRZSA-N 2 1 198.354 2.108 50 0 AEAAMP CCCC[N@@H+](C)CC[C@H]1CCC[NH2+]C1 42783350 343249504 /nfs/dbraw/zinc/24/95/04/343249504.db2.gz TZQQFZLFEALDJU-GFCCVEGCSA-N 2 1 198.354 2.108 50 0 AEAAMP C[C@H]([NH2+]C(C)(C)C[NH3+])c1ccccc1 57218617 343336794 /nfs/dbraw/zinc/33/67/94/343336794.db2.gz KQXCVPMSXIJIDD-JTQLQIEISA-N 2 1 192.306 2.075 50 0 in-vitro AEAAMP CC(C)=CCC/C(C)=C/C[NH2+]CC[NH3+] 138062674 343988142 /nfs/dbraw/zinc/98/81/42/343988142.db2.gz JCIITWXLJRJGNM-KPKJPENVSA-N 2 1 196.338 2.227 50 0 AEAAMP C[C@H]1C[N@H+](C(C)(C)C)CC[C@H]1[NH+](C)C 101810080 630905431 /nfs/dbraw/zinc/90/54/31/630905431.db2.gz JSNCSHJZVZNBDE-WDEREUQCSA-N 2 1 198.354 2.057 50 0 AEAAMP