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](CC)C[NH+](CC)CC ZINC000001586611 342949494 /nfs/dbraw/zinc/94/94/94/342949494.db2.gz TXQIZBKYTFVWRG-LBPRGKRZSA-N 1 0 185.355 3.545 40 0 AHABRO CCCCC(CC)(CC)CC[NH+](C)C ZINC000001707989 342961090 /nfs/dbraw/zinc/96/10/90/342961090.db2.gz VHZWOYGOGFELGC-UHFFFAOYSA-N 1 0 199.382 3.935 40 0 AHABRO CCCCC(C)(CC[NH3+])CCCC ZINC000001730873 166845559 /nfs/dbraw/zinc/84/55/59/166845559.db2.gz IVZSWMYKJSSLMZ-UHFFFAOYSA-N 1 0 185.355 3.722 40 0 AHABRO CCCC[C@@](CC)(CCC)CC[NH3+] ZINC000001730874 342963211 /nfs/dbraw/zinc/96/32/11/342963211.db2.gz MUKCILQCQDMOGG-GFCCVEGCSA-N 1 0 185.355 3.722 40 0 AHABRO CC1=C(CC[C@H](C)[NH3+])C(C)(C)CCC1 ZINC000001758854 342964185 /nfs/dbraw/zinc/96/41/85/342964185.db2.gz BGYOBUXTXLLQTA-NSHDSACASA-N 1 0 195.350 3.640 40 0 AHABRO CCC(C)(C)[NH2+]C(C)(C)CC(C)(C)C ZINC000002557914 342976600 /nfs/dbraw/zinc/97/66/00/342976600.db2.gz RMRFHMLPQSZGLP-UHFFFAOYSA-N 1 0 199.382 3.979 40 0 AHABRO CCCC[C@@H](CC)C[NH+](CC)CC ZINC000005553561 343005158 /nfs/dbraw/zinc/00/51/58/343005158.db2.gz TXQIZBKYTFVWRG-GFCCVEGCSA-N 1 0 185.355 3.545 40 0 AHABRO CCCC[C@](CC)(CCC)CC[NH3+] ZINC000005554638 343004919 /nfs/dbraw/zinc/00/49/19/343004919.db2.gz MUKCILQCQDMOGG-LBPRGKRZSA-N 1 0 185.355 3.722 40 0 AHABRO CC1=C(CC[C@@H](C)[NH3+])C(C)(C)CCC1 ZINC000005964187 343010683 /nfs/dbraw/zinc/01/06/83/343010683.db2.gz BGYOBUXTXLLQTA-LLVKDONJSA-N 1 0 195.350 3.640 40 0 AHABRO CCCC[C@@H](CC)C[C@@H]1CCCC[NH2+]1 ZINC000015442170 166918123 /nfs/dbraw/zinc/91/81/23/166918123.db2.gz JLEAVHHJWCJOCO-OLZOCXBDSA-N 1 0 197.366 3.735 40 0 AHABRO CCCC[C@H](CC)C[C@@H]1CCCC[NH2+]1 ZINC000015442172 343042183 /nfs/dbraw/zinc/04/21/83/343042183.db2.gz JLEAVHHJWCJOCO-STQMWFEESA-N 1 0 197.366 3.735 40 0 AHABRO CCCC[C@@H](CC)C[C@H]1CCCC[NH2+]1 ZINC000015442174 343042147 /nfs/dbraw/zinc/04/21/47/343042147.db2.gz JLEAVHHJWCJOCO-CHWSQXEVSA-N 1 0 197.366 3.735 40 0 AHABRO CCCC[C@H](CC)C[C@H]1CCCC[NH2+]1 ZINC000015442175 166924524 /nfs/dbraw/zinc/92/45/24/166924524.db2.gz JLEAVHHJWCJOCO-QWHCGFSZSA-N 1 0 197.366 3.735 40 0 AHABRO CCCC[C@@H]([NH3+])c1ccc(Cl)cc1 ZINC000019804117 166916193 /nfs/dbraw/zinc/91/61/93/166916193.db2.gz KXDRTSOIVASYNC-LLVKDONJSA-N 1 0 197.709 3.530 40 0 AHABRO CCCC[C@H]([NH3+])c1ccc(Cl)cc1 ZINC000019804118 343060896 /nfs/dbraw/zinc/06/08/96/343060896.db2.gz KXDRTSOIVASYNC-NSHDSACASA-N 1 0 197.709 3.530 40 0 AHABRO CCCCC[C@@H](C)[NH2+]C1CCCCC1 ZINC000019979080 343065815 /nfs/dbraw/zinc/06/58/15/343065815.db2.gz LAOITWQWJJDLQA-GFCCVEGCSA-N 1 0 197.366 3.878 40 0 AHABRO CCCCC[C@H](C)[NH2+]C1CCCCC1 ZINC000019979084 343065711 /nfs/dbraw/zinc/06/57/11/343065711.db2.gz LAOITWQWJJDLQA-LBPRGKRZSA-N 1 0 197.366 3.878 40 0 AHABRO CCCCC[C@@H]([NH3+])c1ccc(C)cc1 ZINC000020481212 343073945 /nfs/dbraw/zinc/07/39/45/343073945.db2.gz DKMQLYZVNKEBST-CYBMUJFWSA-N 1 0 191.318 3.575 40 0 AHABRO CCCCC[C@H]([NH3+])c1ccc(C)cc1 ZINC000020481214 343073908 /nfs/dbraw/zinc/07/39/08/343073908.db2.gz DKMQLYZVNKEBST-ZDUSSCGKSA-N 1 0 191.318 3.575 40 0 AHABRO CCCCC[C@@H]([NH3+])c1ccc(C)s1 ZINC000020481350 343073832 /nfs/dbraw/zinc/07/38/32/343073832.db2.gz JFDWDCBNEWJRSU-SNVBAGLBSA-N 1 0 197.347 3.637 40 0 AHABRO CCCCC[C@H]([NH3+])c1ccc(C)s1 ZINC000020481352 343073975 /nfs/dbraw/zinc/07/39/75/343073975.db2.gz JFDWDCBNEWJRSU-JTQLQIEISA-N 1 0 197.347 3.637 40 0 AHABRO CCC[C@H]([NH3+])c1ccc(C(C)C)cc1 ZINC000036156689 167081397 /nfs/dbraw/zinc/08/13/97/167081397.db2.gz ZRRKAQPUOQLVGY-ZDUSSCGKSA-N 1 0 191.318 3.610 40 0 AHABRO CCC[C@@H]([NH3+])c1ccc(C(C)C)cc1 ZINC000036156691 167047318 /nfs/dbraw/zinc/04/73/18/167047318.db2.gz ZRRKAQPUOQLVGY-CYBMUJFWSA-N 1 0 191.318 3.610 40 0 AHABRO CCCC[C@H]([NH3+])c1ccccc1Cl ZINC000036420390 166927135 /nfs/dbraw/zinc/92/71/35/166927135.db2.gz DOHUAWLWJSIXCX-NSHDSACASA-N 1 0 197.709 3.530 40 0 AHABRO CCCC[C@@H]([NH3+])c1ccccc1Cl ZINC000036420391 343145128 /nfs/dbraw/zinc/14/51/28/343145128.db2.gz DOHUAWLWJSIXCX-LLVKDONJSA-N 1 0 197.709 3.530 40 0 AHABRO [NH3+]CC1CCCCCCCCCCC1 ZINC000037245892 171063170 /nfs/dbraw/zinc/06/31/70/171063170.db2.gz KCLMWYHAUKVGLU-UHFFFAOYSA-N 1 0 197.366 3.866 40 0 AHABRO CCCCC[C@H]([NH3+])c1sccc1C ZINC000042728888 343249080 /nfs/dbraw/zinc/24/90/80/343249080.db2.gz BZPYKCAHUCEAEZ-JTQLQIEISA-N 1 0 197.347 3.637 40 0 AHABRO CCCCC[C@@H]([NH3+])c1sccc1C ZINC000042728890 343249059 /nfs/dbraw/zinc/24/90/59/343249059.db2.gz BZPYKCAHUCEAEZ-SNVBAGLBSA-N 1 0 197.347 3.637 40 0 AHABRO CCCC[C@H]([NH3+])c1cccc(Cl)c1 ZINC000053816726 166925820 /nfs/dbraw/zinc/92/58/20/166925820.db2.gz VBMYCORDMGPBTR-NSHDSACASA-N 1 0 197.709 3.530 40 0 AHABRO CCCC[C@@H]([NH3+])c1cccc(Cl)c1 ZINC000053816727 343316699 /nfs/dbraw/zinc/31/66/99/343316699.db2.gz VBMYCORDMGPBTR-LLVKDONJSA-N 1 0 197.709 3.530 40 0 AHABRO CCCCC[C@H]([NH3+])c1ccccc1C ZINC000053818357 343316588 /nfs/dbraw/zinc/31/65/88/343316588.db2.gz BZKGNLYZCUJCJO-ZDUSSCGKSA-N 1 0 191.318 3.575 40 0 AHABRO CCCCC[C@@H]([NH3+])c1ccccc1C ZINC000053818358 343316638 /nfs/dbraw/zinc/31/66/38/343316638.db2.gz BZKGNLYZCUJCJO-CYBMUJFWSA-N 1 0 191.318 3.575 40 0 AHABRO CCCCC[C@H]([NH3+])c1cccc(C)c1 ZINC000053818470 166875476 /nfs/dbraw/zinc/87/54/76/166875476.db2.gz IUIROMSZJAMMIS-ZDUSSCGKSA-N 1 0 191.318 3.575 40 0 AHABRO CCCCC[C@@H]([NH3+])c1cccc(C)c1 ZINC000053818473 343316536 /nfs/dbraw/zinc/31/65/36/343316536.db2.gz IUIROMSZJAMMIS-CYBMUJFWSA-N 1 0 191.318 3.575 40 0 AHABRO CCC[C@H]([NH3+])c1cccc2ccccc21 ZINC000054438832 167083524 /nfs/dbraw/zinc/08/35/24/167083524.db2.gz BKDRLSCKQWYCRM-AWEZNQCLSA-N 1 0 199.297 3.640 40 0 AHABRO CCC[C@@H]([NH3+])c1cccc2ccccc21 ZINC000054438834 167047692 /nfs/dbraw/zinc/04/76/92/167047692.db2.gz BKDRLSCKQWYCRM-CQSZACIVSA-N 1 0 199.297 3.640 40 0 AHABRO CCC(CC)C[C@H]([NH3+])c1ccccc1 ZINC000054681522 343327429 /nfs/dbraw/zinc/32/74/29/343327429.db2.gz JTRLRWDZJSGFNQ-ZDUSSCGKSA-N 1 0 191.318 3.513 40 0 AHABRO CCC(CC)C[C@@H]([NH3+])c1ccccc1 ZINC000054681527 343327422 /nfs/dbraw/zinc/32/74/22/343327422.db2.gz JTRLRWDZJSGFNQ-CYBMUJFWSA-N 1 0 191.318 3.513 40 0 AHABRO C#[N+]c1ccc2c(c1)Cc1ccccc1-2 ZINC000055850297 169468260 /nfs/dbraw/zinc/46/82/60/169468260.db2.gz XRWFIFCBRNLOOP-UHFFFAOYSA-N 1 0 191.233 3.809 40 0 AHABRO CCCCCC[C@H]([NH3+])c1ccc(C)o1 ZINC000072209805 343563674 /nfs/dbraw/zinc/56/36/74/343563674.db2.gz XBMPQXNXICZHPT-NSHDSACASA-N 1 0 195.306 3.558 40 0 AHABRO CCCCCC[C@@H]([NH3+])c1ccc(C)o1 ZINC000072209806 343563663 /nfs/dbraw/zinc/56/36/63/343563663.db2.gz XBMPQXNXICZHPT-LLVKDONJSA-N 1 0 195.306 3.558 40 0 AHABRO CCCC[NH2+]CC1CC(CCCC)C1 ZINC000085392881 343643176 /nfs/dbraw/zinc/64/31/76/343643176.db2.gz IWUJHDLPYMXSMB-UHFFFAOYSA-N 1 0 197.366 3.593 40 0 AHABRO C#[N+]c1c(C)cccc1C(C)C ZINC000095697902 351672053 /nfs/dbraw/zinc/67/20/53/351672053.db2.gz MBGMUQMOLOJVFX-UHFFFAOYSA-N 1 0 159.232 3.669 40 0 AHABRO C#[N+]c1ccccc1-c1ccccc1 ZINC000095697981 351671820 /nfs/dbraw/zinc/67/18/20/351671820.db2.gz MMHFQKUQSDMGSY-UHFFFAOYSA-N 1 0 179.222 3.904 40 0 AHABRO CC(C)CCC[NH2+]CCCC1CCC1 ZINC000096528603 166439575 /nfs/dbraw/zinc/43/95/75/166439575.db2.gz RCYRUDIJTVLPNP-UHFFFAOYSA-N 1 0 197.366 3.593 40 0 AHABRO C#[N+]c1ccc(C(C)(C)C)cc1 ZINC000100224213 169467540 /nfs/dbraw/zinc/46/75/40/169467540.db2.gz GSCBYFBCMZYTRO-UHFFFAOYSA-N 1 0 159.232 3.535 40 0 AHABRO C#[N+]c1ccccc1C(C)(C)C ZINC000104396175 518203736 /nfs/dbraw/zinc/20/37/36/518203736.db2.gz FKDNUUPUBOAPAC-UHFFFAOYSA-N 1 0 159.232 3.535 40 0 AHABRO C#[N+]c1c(Cl)cc(F)cc1Cl ZINC000104462019 351713917 /nfs/dbraw/zinc/71/39/17/351713917.db2.gz UJBQHQAYHUPIPD-UHFFFAOYSA-N 1 0 190.004 3.683 40 0 AHABRO Cc1cc(Cl)cc(Cl)c1[N+]#N ZINC000113305947 343758107 /nfs/dbraw/zinc/75/81/07/343758107.db2.gz GTHWSAKLPUWUCC-UHFFFAOYSA-N 1 0 188.037 3.786 40 0 AHABRO CCC(CC)C[C@H]([NH3+])c1cccs1 ZINC000128035447 343823358 /nfs/dbraw/zinc/82/33/58/343823358.db2.gz CGLHKCUBNRYSFA-JTQLQIEISA-N 1 0 197.347 3.574 40 0 AHABRO CCC(CC)C[C@@H]([NH3+])c1cccs1 ZINC000128035680 166792626 /nfs/dbraw/zinc/79/26/26/166792626.db2.gz CGLHKCUBNRYSFA-SNVBAGLBSA-N 1 0 197.347 3.574 40 0 AHABRO CCC(CC)C[C@H]([NH3+])c1ccsc1 ZINC000128040644 343823700 /nfs/dbraw/zinc/82/37/00/343823700.db2.gz QWMRJMVEXVWRKW-NSHDSACASA-N 1 0 197.347 3.574 40 0 AHABRO CCC(CC)C[C@@H]([NH3+])c1ccsc1 ZINC000128040879 343823773 /nfs/dbraw/zinc/82/37/73/343823773.db2.gz QWMRJMVEXVWRKW-LLVKDONJSA-N 1 0 197.347 3.574 40 0 AHABRO CCCCCC[C@](C)([NH3+])CCCC ZINC000199631045 630837701 /nfs/dbraw/zinc/83/77/01/630837701.db2.gz XCGAVCSOKVCNLW-GFCCVEGCSA-N 1 0 185.355 3.864 40 0 AHABRO CCCCCC[C@@](C)([NH3+])CCCC ZINC000199631060 630837249 /nfs/dbraw/zinc/83/72/49/630837249.db2.gz XCGAVCSOKVCNLW-LBPRGKRZSA-N 1 0 185.355 3.864 40 0 AHABRO CC(C)CCCCC[C@@H]1CCCC[NH2+]1 ZINC000394876481 346585596 /nfs/dbraw/zinc/58/55/96/346585596.db2.gz XFCHPONVSOYXKH-CYBMUJFWSA-N 1 0 197.366 3.735 40 0 AHABRO CC(C)CCCCC[C@H]1CCCC[NH2+]1 ZINC000394876482 346585259 /nfs/dbraw/zinc/58/52/59/346585259.db2.gz XFCHPONVSOYXKH-ZDUSSCGKSA-N 1 0 197.366 3.735 40 0 AHABRO