smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@H+](CC1CC[NH+](Cc2cc[nH]n2)CC1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585291693 374882652 /nfs/dbraw/zinc/88/26/52/374882652.db2.gz RTLXFJSMMIGKNI-OAGGEKHMSA-N 2 1 324.425 -0.326 40 0 DBABMP C[N@@H+](CC1CC[NH+](Cc2cc[nH]n2)CC1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585291693 374882656 /nfs/dbraw/zinc/88/26/56/374882656.db2.gz RTLXFJSMMIGKNI-OAGGEKHMSA-N 2 1 324.425 -0.326 40 0 DBABMP COCC(=O)NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2CN1CC[NH+](C)CC1 ZINC000022926942 182341211 /nfs/dbraw/zinc/34/12/11/182341211.db2.gz COSICHTXULGLHY-HRCADAONSA-N 2 1 324.469 -0.293 40 0 biogenic,in-vitro DBABMP Cc1[nH+]ccn1[C@H]1[C@@H]2OC[C@@H](O2)[C@@H]([NH2+]Cc2cncnc2)[C@@H]1O ZINC001534640235 1015259074 /nfs/dbraw/zinc/25/90/74/1015259074.db2.gz XVAHTERNXRVCEX-ARILJUKYSA-N 2 1 317.349 -0.203 40 0 DBABMP CCc1[nH+]ccn1CCC(=O)N1CC[N@H+](C)C[C@@H](C(=O)NC)C1 ZINC000257279765 203008864 /nfs/dbraw/zinc/00/88/64/203008864.db2.gz OICCSUQXUNTLFM-CYBMUJFWSA-N 2 1 321.425 -0.028 40 0 DBABMP CCc1[nH+]ccn1CCC(=O)N1CC[N@@H+](C)C[C@@H](C(=O)NC)C1 ZINC000257279765 203008866 /nfs/dbraw/zinc/00/88/66/203008866.db2.gz OICCSUQXUNTLFM-CYBMUJFWSA-N 2 1 321.425 -0.028 40 0 DBABMP C[N@@H+](CC1CC[NH+](Cc2cnc[nH]2)CC1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585291150 374881685 /nfs/dbraw/zinc/88/16/85/374881685.db2.gz LHCCDWSTQZNFJG-OAGGEKHMSA-N 2 1 324.425 -0.326 40 0 DBABMP C[N@H+](CC1CC[NH+](Cc2c[nH]cn2)CC1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585291150 374881694 /nfs/dbraw/zinc/88/16/94/374881694.db2.gz LHCCDWSTQZNFJG-OAGGEKHMSA-N 2 1 324.425 -0.326 40 0 DBABMP C[N@@H+](CC1CC[NH+](Cc2c[nH]cn2)CC1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585291150 374881699 /nfs/dbraw/zinc/88/16/99/374881699.db2.gz LHCCDWSTQZNFJG-OAGGEKHMSA-N 2 1 324.425 -0.326 40 0 DBABMP O=C(NC[C@H]1OC[C@@H]([NH2+]C2CC[NH2+]CC2)[C@@H]1O)c1ccccc1 ZINC000077264295 379828457 /nfs/dbraw/zinc/82/84/57/379828457.db2.gz CBRIRUUZMNCKNL-OAGGEKHMSA-N 2 1 319.405 -0.114 40 0 biogenic,in-vitro DBABMP [NH2+]=C1NC(N2CCOCC2)=[NH+][C@@]2(N1)C(=O)Nc1ccccc12 ZINC000019332732 392806423 /nfs/dbraw/zinc/80/64/23/392806423.db2.gz PNKFEWKDZKZHEA-CQSZACIVSA-N 2 1 300.322 -0.602 40 0 DBABMP C[C@H]1OCC[NH2+][C@@H]1C(=O)NC[C@H](N1CC[NH2+]CC1)C(F)(F)F ZINC000262295771 544697292 /nfs/dbraw/zinc/69/72/92/544697292.db2.gz PDCRGDGXEZNHJH-VWYCJHECSA-N 2 1 324.347 -0.684 40 0 DBABMP Cc1[nH+]ccn1[C@H]1[C@@H]2OC[C@@H](O2)[C@@H]([NH2+]C2CCOCC2)[C@@H]1O ZINC000952844821 809005856 /nfs/dbraw/zinc/00/58/56/809005856.db2.gz LRVRJHDYKSYJDQ-ARILJUKYSA-N 2 1 309.366 -0.014 40 0 biogenic,in-vitro DBABMP Cc1[nH+]ccn1[C@H]1[C@@H]2OC[C@@H](O2)[C@@H]([NH2+]Cc2cnn(C)c2)[C@@H]1O ZINC000952845027 809006339 /nfs/dbraw/zinc/00/63/39/809006339.db2.gz ZCZPRYOKOHCKHY-ARILJUKYSA-N 2 1 319.365 -0.259 40 0 biogenic,in-vitro DBABMP O[C@H](COCCOCCN1CCOCC1)C[NH+]1CCOCC1 ZINC000035061599 374469858 /nfs/dbraw/zinc/46/98/58/374469858.db2.gz TZZQGVUMVFEHSR-HNNXBMFYSA-N 2 1 318.414 -0.955 40 0 DBABMP O[C@@H](COCCOCCN1CCOCC1)C[NH+]1CCOCC1 ZINC000035061595 374470397 /nfs/dbraw/zinc/47/03/97/374470397.db2.gz TZZQGVUMVFEHSR-OAHLLOKOSA-N 2 1 318.414 -0.955 40 0 DBABMP CN1CCCN(CC[NH3+])CCN(CC[NH3+])CCC[N@@H+](C)CC1 ZINC000068605096 374674853 /nfs/dbraw/zinc/67/48/53/374674853.db2.gz BOOIDOXJMSGBJH-UHFFFAOYSA-N 3 1 314.522 -0.835 40 0 DBABMP CN1CCC[N@@H+](CCC(N)=O)CCN(C)CCC[NH+](C)CC1 ZINC000068604735 374675822 /nfs/dbraw/zinc/67/58/22/374675822.db2.gz IBGPCFLTBQIYCW-UHFFFAOYSA-N 2 1 313.490 -0.247 40 0 DBABMP CN1CCC[N@H+](C)CCN(C)CCC[NH+](CCC(N)=O)CC1 ZINC000068604735 374675830 /nfs/dbraw/zinc/67/58/30/374675830.db2.gz IBGPCFLTBQIYCW-UHFFFAOYSA-N 2 1 313.490 -0.247 40 0 DBABMP CN1CCC[N@@H+](C)CCN(C)CCC[NH+](CCC(N)=O)CC1 ZINC000068604735 374675834 /nfs/dbraw/zinc/67/58/34/374675834.db2.gz IBGPCFLTBQIYCW-UHFFFAOYSA-N 2 1 313.490 -0.247 40 0 DBABMP CN1CCC[N@H+](C)CCN(CCC(N)=O)CCC[NH+](C)CC1 ZINC000068604735 374675840 /nfs/dbraw/zinc/67/58/40/374675840.db2.gz IBGPCFLTBQIYCW-UHFFFAOYSA-N 2 1 313.490 -0.247 40 0 DBABMP CN1CCC[N@@H+](C)CCN(CCC(N)=O)CCC[NH+](C)CC1 ZINC000068604735 374675845 /nfs/dbraw/zinc/67/58/45/374675845.db2.gz IBGPCFLTBQIYCW-UHFFFAOYSA-N 2 1 313.490 -0.247 40 0 DBABMP CN1CCC[NH+](C)CCN(CCC(N)=O)CCC[N@H+](C)CC1 ZINC000068604735 374675849 /nfs/dbraw/zinc/67/58/49/374675849.db2.gz IBGPCFLTBQIYCW-UHFFFAOYSA-N 2 1 313.490 -0.247 40 0 DBABMP CN1CCC[NH+](C)CCN(CCC(N)=O)CCC[N@@H+](C)CC1 ZINC000068604735 374675854 /nfs/dbraw/zinc/67/58/54/374675854.db2.gz IBGPCFLTBQIYCW-UHFFFAOYSA-N 2 1 313.490 -0.247 40 0 DBABMP C[NH+](C)C/C=C/C(=O)N[C@@H]1CCC[C@@H]([NH+]2CCOCC2)[C@@H]1O ZINC000585290376 374879337 /nfs/dbraw/zinc/87/93/37/374879337.db2.gz VLKMDEXBBDTJOV-CUBFUVFKSA-N 2 1 311.426 -0.165 40 0 DBABMP C[NH+]1CCN([C@@H]2CN(C(=O)C[NH+]3CCCCCC3)C[C@H]2O)CC1 ZINC000257227112 377238909 /nfs/dbraw/zinc/23/89/09/377238909.db2.gz FNSOBVGJEQTQDT-HZPDHXFCSA-N 2 1 324.469 -0.319 40 0 DBABMP C[N@H+](CC1CC[NH+](Cc2ncc[nH]2)CC1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585290458 374879121 /nfs/dbraw/zinc/87/91/21/374879121.db2.gz DJXUDOKEBCPNFF-FMKPAKJESA-N 2 1 324.425 -0.326 40 0 DBABMP C[N@@H+](CC1CC[NH+](Cc2ncc[nH]2)CC1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585290458 374879126 /nfs/dbraw/zinc/87/91/26/374879126.db2.gz DJXUDOKEBCPNFF-FMKPAKJESA-N 2 1 324.425 -0.326 40 0 DBABMP COCCOC[C@]1(C[NH2+]C2CC[NH+](C)CC2)C[C@@H](O)[C@@H](O)C1 ZINC000107430827 379844225 /nfs/dbraw/zinc/84/42/25/379844225.db2.gz CLWLRTVVRNRYLX-MUJYYYPQSA-N 2 1 316.442 -0.165 40 0 biogenic,in-vitro DBABMP O=C(NC[C@H]1OC[C@@H]([NH2+]C2CC[NH2+]CC2)[C@@H]1O)c1ccncc1 ZINC000077265227 379828616 /nfs/dbraw/zinc/82/86/16/379828616.db2.gz SEJXLKPZQHVYSR-KFWWJZLASA-N 2 1 320.393 -0.719 40 0 biogenic,in-vitro DBABMP CCc1[nH+]ccn1CCC(=O)N1CC[N@H+](C)C[C@H](C(=O)NC)C1 ZINC000257279766 392897944 /nfs/dbraw/zinc/89/79/44/392897944.db2.gz OICCSUQXUNTLFM-ZDUSSCGKSA-N 2 1 321.425 -0.028 40 0 DBABMP CCc1[nH+]ccn1CCC(=O)N1CC[N@@H+](C)C[C@H](C(=O)NC)C1 ZINC000257279766 392897954 /nfs/dbraw/zinc/89/79/54/392897954.db2.gz OICCSUQXUNTLFM-ZDUSSCGKSA-N 2 1 321.425 -0.028 40 0 DBABMP COCC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2C[NH+]1CCOCC1 ZINC000020503793 182224772 /nfs/dbraw/zinc/22/47/72/182224772.db2.gz IVQNNBUAHNOOPB-SOUVJXGZSA-N 2 1 311.426 -0.208 40 0 biogenic,in-vitro DBABMP C[C@H]1OCC[NH2+][C@@H]1C(=O)NC[C@@H](N1CC[NH2+]CC1)C(F)(F)F ZINC000262295769 544696974 /nfs/dbraw/zinc/69/69/74/544696974.db2.gz PDCRGDGXEZNHJH-MXWKQRLJSA-N 2 1 324.347 -0.684 40 0 DBABMP O[C@H]1CO[C@H](Cn2cc(C3CC3)nn2)[C@@H]1[NH2+]C1CC[NH2+]CC1 ZINC001549160951 1015706656 /nfs/dbraw/zinc/70/66/56/1015706656.db2.gz IKZQKTLGJSSUHT-RRFJBIMHSA-N 2 1 307.398 -0.375 40 0 DBABMP C[C@@H](O)C[N@@H+](CCN1CC[NH+](C[C@@H](C)O)CC1)C[C@H](C)O ZINC000019894056 182161517 /nfs/dbraw/zinc/16/15/17/182161517.db2.gz CVGZYBYVLMNLGK-KFWWJZLASA-N 2 1 303.447 -0.952 40 0 DBABMP CC(C)NC(=O)NC[C@H]1OC[C@@H]([NH2+]C2CC[NH2+]CC2)[C@@H]1O ZINC000077264856 379828403 /nfs/dbraw/zinc/82/84/03/379828403.db2.gz QYDZLDCLDUNLER-UPJWGTAASA-N 2 1 300.403 -0.836 40 0 biogenic,in-vitro DBABMP CN1c2ccccc2[C@]2(NC(=[NH2+])NC(N3CCOCC3)=[NH+]2)C1=O ZINC000019330821 392806723 /nfs/dbraw/zinc/80/67/23/392806723.db2.gz WGPBDFZPEMUBCT-OAHLLOKOSA-N 2 1 314.349 -0.578 40 0 DBABMP CCC[N@H+](C)[C@H]1[C@@H](C[NH2+]C2CCOCC2)O[C@@H](CO)[C@H]1O ZINC000020465669 182220758 /nfs/dbraw/zinc/22/07/58/182220758.db2.gz GUHMUKXFBBHPMB-CBBWQLFWSA-N 2 1 302.415 -0.414 40 0 biogenic,in-vitro DBABMP CCC[N@@H+](C)[C@H]1[C@@H](C[NH2+]C2CCOCC2)O[C@@H](CO)[C@H]1O ZINC000020465669 182220760 /nfs/dbraw/zinc/22/07/60/182220760.db2.gz GUHMUKXFBBHPMB-CBBWQLFWSA-N 2 1 302.415 -0.414 40 0 biogenic,in-vitro DBABMP O=C(NC[C@H]1OC[C@@H]([NH2+]C2CC[NH2+]CC2)[C@@H]1O)C1CCCC1 ZINC000077264022 379829340 /nfs/dbraw/zinc/82/93/40/379829340.db2.gz RNGYPTBSYVPBHU-KFWWJZLASA-N 2 1 311.426 -0.237 40 0 biogenic,in-vitro DBABMP [NH2+]=C1NC(N2CCOCC2)=[NH+][C@]2(N1)C(=O)Nc1ccccc12 ZINC000019332728 392807288 /nfs/dbraw/zinc/80/72/88/392807288.db2.gz PNKFEWKDZKZHEA-AWEZNQCLSA-N 2 1 300.322 -0.602 40 0 DBABMP CN1c2ccccc2[C@@]2(NC(=[NH2+])NC(N3CCOCC3)=[NH+]2)C1=O ZINC000019330825 392806155 /nfs/dbraw/zinc/80/61/55/392806155.db2.gz WGPBDFZPEMUBCT-HNNXBMFYSA-N 2 1 314.349 -0.578 40 0 DBABMP