smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(CC[N@H+]1CC[C@H]2NC(=O)CC[C@@H]2C1)N1CC[NH2+]CC1 ZINC000160329781 544474116 /nfs/dbraw/zinc/47/41/16/544474116.db2.gz PCXRLYSMQCAZCN-CHWSQXEVSA-N 2 1 294.399 -0.591 20 70 CBIDMP CN(C)C(=O)C[N@H+]1CCC[C@@H](CNC(=O)[C@@H]2CCC[NH2+]2)C1 ZINC000217043163 329316536 /nfs/dbraw/zinc/31/65/36/329316536.db2.gz YEKGKFFTRYWWNN-STQMWFEESA-N 2 1 296.415 -0.345 20 70 CBIDMP CC(C)[C@H]([NH3+])C(=O)NCC(=O)N[C@H]1CC[N@H+]2CCCC[C@@H]12 ZINC000217485939 220236278 /nfs/dbraw/zinc/23/62/78/220236278.db2.gz WAQJXYMAYJBAAE-OBJOEFQTSA-N 2 1 296.415 -0.171 20 70 CBIDMP C[C@H](C(=O)NCC(F)(F)F)[N@H+](C)CCN1CC[NH2+]CC1 ZINC000159865443 544474076 /nfs/dbraw/zinc/47/40/76/544474076.db2.gz VUPDZZJVFWARCO-SNVBAGLBSA-N 2 1 296.337 -0.110 20 70 CBIDMP C[C@H](C(=O)NCC(F)(F)F)[N@@H+](C)CCN1CC[NH2+]CC1 ZINC000159865443 544474080 /nfs/dbraw/zinc/47/40/80/544474080.db2.gz VUPDZZJVFWARCO-SNVBAGLBSA-N 2 1 296.337 -0.110 20 70 CBIDMP Cn1cc(CN[C@H]2CC[N@H+]3CCCC[C@@H]23)c(=O)n(C)c1=O ZINC000217625927 544490060 /nfs/dbraw/zinc/49/00/60/544490060.db2.gz YOKNKDBJJXTBLR-STQMWFEESA-N 2 1 292.383 -0.200 20 70 CBIDMP CNC(=O)C[N@H+]1CCC[C@@H](CNC(=O)[C@@H]2CCC[NH2+]2)C1 ZINC000217032561 329316662 /nfs/dbraw/zinc/31/66/62/329316662.db2.gz RNJUPAQNRBZZNL-RYUDHWBXSA-N 2 1 282.388 -0.687 20 70 CBIDMP NC(=O)C[N@@H+]1CCC[C@H](CNC(=O)[C@H]2CCC[NH2+]2)C1 ZINC000217056127 352232163 /nfs/dbraw/zinc/23/21/63/352232163.db2.gz WBUBCCMIMJEETL-GHMZBOCLSA-N 2 1 268.361 -0.948 20 70 CBIDMP NC(=O)C[N@H+]1CCC[C@H](CNC(=O)[C@H]2CCC[NH2+]2)C1 ZINC000217056127 352232167 /nfs/dbraw/zinc/23/21/67/352232167.db2.gz WBUBCCMIMJEETL-GHMZBOCLSA-N 2 1 268.361 -0.948 20 70 CBIDMP NC(=O)C[N@@H+]1CCC[C@@H](CNC(=O)[C@@H]2CCC[NH2+]2)C1 ZINC000217056093 329316481 /nfs/dbraw/zinc/31/64/81/329316481.db2.gz WBUBCCMIMJEETL-QWRGUYRKSA-N 2 1 268.361 -0.948 20 70 CBIDMP NC(=O)C[N@H+]1CCC[C@@H](CNC(=O)[C@@H]2CCC[NH2+]2)C1 ZINC000217056093 329316482 /nfs/dbraw/zinc/31/64/82/329316482.db2.gz WBUBCCMIMJEETL-QWRGUYRKSA-N 2 1 268.361 -0.948 20 70 CBIDMP CS(=O)(=O)N[C@@H]1CCC[N@@H+](CCn2ccnc2)C1 ZINC000159790982 544473245 /nfs/dbraw/zinc/47/32/45/544473245.db2.gz DQCADFHGXBPLGJ-LLVKDONJSA-N 2 1 272.374 -0.103 20 70 CBIDMP O=C([C@H]1C[C@H](O)C[NH2+]1)N1CC[NH+](C2CCC2)CC1 ZINC000218543367 352234798 /nfs/dbraw/zinc/23/47/98/352234798.db2.gz FXQPDYPRFCWJIJ-NWDGAFQWSA-N 2 1 253.346 -0.594 20 70 CBIDMP O=C(NC[C@@H]1CCC[N@@H+]([C@@H]2CCOC2=O)C1)[C@H]1CCC[NH2+]1 ZINC000217046025 582127896 /nfs/dbraw/zinc/12/78/96/582127896.db2.gz CIPVYKKXZCJWFL-YNEHKIRRSA-N 2 1 295.383 -0.118 20 70 CBIDMP O=C(NC[C@@H]1CCC[N@H+]([C@@H]2CCOC2=O)C1)[C@H]1CCC[NH2+]1 ZINC000217046025 582127897 /nfs/dbraw/zinc/12/78/97/582127897.db2.gz CIPVYKKXZCJWFL-YNEHKIRRSA-N 2 1 295.383 -0.118 20 70 CBIDMP CC[N@@H+]1CCO[C@@H](C(=O)NC[C@H](O)C[NH+]2CCCCC2)C1 ZINC000160158069 351969324 /nfs/dbraw/zinc/96/93/24/351969324.db2.gz UXECPEQMTOWLEO-UONOGXRCSA-N 2 1 299.415 -0.330 20 70 CBIDMP O=C([C@@H]1C[C@H](O)C[NH2+]1)N1CC[NH+](C2CCC2)CC1 ZINC000218543284 352235031 /nfs/dbraw/zinc/23/50/31/352235031.db2.gz FXQPDYPRFCWJIJ-RYUDHWBXSA-N 2 1 253.346 -0.594 20 70 CBIDMP CC[NH2+]CC1CCN(C(=O)[C@H]2COCC[NH2+]2)CC1 ZINC000161007094 351972615 /nfs/dbraw/zinc/97/26/15/351972615.db2.gz CFSUBEZTPHPMPB-GFCCVEGCSA-N 2 1 255.362 -0.177 20 70 CBIDMP O=C(CC[N@H+]1CC[C@@H]2NC(=O)CC[C@@H]2C1)N1CC[NH2+]CC1 ZINC000160329642 544473470 /nfs/dbraw/zinc/47/34/70/544473470.db2.gz PCXRLYSMQCAZCN-OLZOCXBDSA-N 2 1 294.399 -0.591 20 70 CBIDMP CNC(=O)C[N@H+]1CCC[C@H](CNC(=O)[C@@H]2CCC[NH2+]2)C1 ZINC000217032517 329316667 /nfs/dbraw/zinc/31/66/67/329316667.db2.gz RNJUPAQNRBZZNL-NEPJUHHUSA-N 2 1 282.388 -0.687 20 70 CBIDMP CC[N@@H+]1CCO[C@H](C(=O)NC[C@H](O)C[NH+]2CCCCC2)C1 ZINC000160157932 351969097 /nfs/dbraw/zinc/96/90/97/351969097.db2.gz UXECPEQMTOWLEO-KBPBESRZSA-N 2 1 299.415 -0.330 20 70 CBIDMP CC(C)[C@H]([NH3+])C(=O)NCC(=O)N[C@@H]1CC[N@H+]2CCCC[C@@H]12 ZINC000217485859 220236048 /nfs/dbraw/zinc/23/60/48/220236048.db2.gz WAQJXYMAYJBAAE-DYEKYZERSA-N 2 1 296.415 -0.171 20 70 CBIDMP O=C(CC[N@H+]1CC[C@H]2NC(=O)CC[C@H]2C1)N1CC[NH2+]CC1 ZINC000160329516 544474173 /nfs/dbraw/zinc/47/41/73/544474173.db2.gz PCXRLYSMQCAZCN-QWHCGFSZSA-N 2 1 294.399 -0.591 20 70 CBIDMP O=C(CC[N@H+]1CC[C@@H]2NC(=O)CC[C@H]2C1)N1CC[NH2+]CC1 ZINC000160329378 544474261 /nfs/dbraw/zinc/47/42/61/544474261.db2.gz PCXRLYSMQCAZCN-STQMWFEESA-N 2 1 294.399 -0.591 20 70 CBIDMP C[C@@H](C(=O)NCC(F)(F)F)[N@H+](C)CCN1CC[NH2+]CC1 ZINC000159865296 544474521 /nfs/dbraw/zinc/47/45/21/544474521.db2.gz VUPDZZJVFWARCO-JTQLQIEISA-N 2 1 296.337 -0.110 20 70 CBIDMP C[C@@H](C(=O)NCC(F)(F)F)[N@@H+](C)CCN1CC[NH2+]CC1 ZINC000159865296 544474529 /nfs/dbraw/zinc/47/45/29/544474529.db2.gz VUPDZZJVFWARCO-JTQLQIEISA-N 2 1 296.337 -0.110 20 70 CBIDMP O=C(C[C@H]1CC[NH2+]C1)NC[C@H]1C[N@H+]2CCC[C@@H]2CO1 ZINC000217768866 582128030 /nfs/dbraw/zinc/12/80/30/582128030.db2.gz YGXYLVYDNANMPE-UPJWGTAASA-N 2 1 267.373 -0.035 20 70 CBIDMP O=C([C@H]1C[C@@H](O)C[NH2+]1)N1CC[NH+](C2CCC2)CC1 ZINC000218543460 352235212 /nfs/dbraw/zinc/23/52/12/352235212.db2.gz FXQPDYPRFCWJIJ-VXGBXAGGSA-N 2 1 253.346 -0.594 20 70 CBIDMP NC(=O)C[N@@H+]1CCC[C@@H](CNC(=O)[C@H]2CCC[NH2+]2)C1 ZINC000217056058 352232787 /nfs/dbraw/zinc/23/27/87/352232787.db2.gz WBUBCCMIMJEETL-WDEREUQCSA-N 2 1 268.361 -0.948 20 70 CBIDMP NC(=O)C[N@H+]1CCC[C@@H](CNC(=O)[C@H]2CCC[NH2+]2)C1 ZINC000217056058 352232789 /nfs/dbraw/zinc/23/27/89/352232789.db2.gz WBUBCCMIMJEETL-WDEREUQCSA-N 2 1 268.361 -0.948 20 70 CBIDMP O=C(NC[C@@H]1CCC[N@@H+]([C@@H]2CCOC2=O)C1)[C@@H]1CCC[NH2+]1 ZINC000217046062 582127892 /nfs/dbraw/zinc/12/78/92/582127892.db2.gz CIPVYKKXZCJWFL-RWMBFGLXSA-N 2 1 295.383 -0.118 20 70 CBIDMP O=C(NC[C@@H]1CCC[N@H+]([C@@H]2CCOC2=O)C1)[C@@H]1CCC[NH2+]1 ZINC000217046062 582127893 /nfs/dbraw/zinc/12/78/93/582127893.db2.gz CIPVYKKXZCJWFL-RWMBFGLXSA-N 2 1 295.383 -0.118 20 70 CBIDMP O[C@H](C[NH2+]C[C@H]1CC[N@H+](C2CC2)C1)CN1CCOCC1 ZINC000217387666 582128025 /nfs/dbraw/zinc/12/80/25/582128025.db2.gz GXPFBIYMZJFGOE-UKRRQHHQSA-N 2 1 283.416 -0.247 20 70 CBIDMP O[C@H](C[NH2+]C[C@@H]1CC[N@H+](C2CC2)C1)CN1CCOCC1 ZINC000217387578 582127968 /nfs/dbraw/zinc/12/79/68/582127968.db2.gz GXPFBIYMZJFGOE-DZGCQCFKSA-N 2 1 283.416 -0.247 20 70 CBIDMP CC[NH2+]CC1CCN(C(=O)[C@@H]2COCC[NH2+]2)CC1 ZINC000161006941 351972928 /nfs/dbraw/zinc/97/29/28/351972928.db2.gz CFSUBEZTPHPMPB-LBPRGKRZSA-N 2 1 255.362 -0.177 20 70 CBIDMP O=C(N[C@@H]1CC[N@H+]2CCCC[C@@H]12)[C@H]1C[C@H](O)C[NH2+]1 ZINC000217810596 352234087 /nfs/dbraw/zinc/23/40/87/352234087.db2.gz IKENJHYZPILXDX-QCNOEVLYSA-N 2 1 253.346 -0.548 20 70 CBIDMP O=C(N[C@@H]1CC[N@H+]2CCCC[C@@H]12)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000217810689 352234395 /nfs/dbraw/zinc/23/43/95/352234395.db2.gz IKENJHYZPILXDX-KKOKHZNYSA-N 2 1 253.346 -0.548 20 70 CBIDMP CS(=O)(=O)N[C@H]1CCC[N@@H+](CCn2ccnc2)C1 ZINC000159791122 544473804 /nfs/dbraw/zinc/47/38/04/544473804.db2.gz DQCADFHGXBPLGJ-NSHDSACASA-N 2 1 272.374 -0.103 20 70 CBIDMP CC[C@H](C(N)=O)[N@H+]1CCC[C@H](CNC(=O)[C@@H]2CCC[NH2+]2)C1 ZINC000217056587 352232588 /nfs/dbraw/zinc/23/25/88/352232588.db2.gz HBWBIQYXMQXKBM-FRRDWIJNSA-N 2 1 296.415 -0.170 20 70 CBIDMP CCNC(=O)C[N@H+]1CCC[C@@H](CNC(=O)[C@@H]2CCC[NH2+]2)C1 ZINC000217037694 352232710 /nfs/dbraw/zinc/23/27/10/352232710.db2.gz INVMHHKMMPEITO-STQMWFEESA-N 2 1 296.415 -0.297 20 70 CBIDMP CCNC(=O)C[N@H+]1CCC[C@H](CNC(=O)[C@@H]2CCC[NH2+]2)C1 ZINC000217037650 220235949 /nfs/dbraw/zinc/23/59/49/220235949.db2.gz INVMHHKMMPEITO-OLZOCXBDSA-N 2 1 296.415 -0.297 20 70 CBIDMP CN(C)C(=O)C[N@H+]1CCC[C@H](CNC(=O)[C@@H]2CCC[NH2+]2)C1 ZINC000217043123 329316673 /nfs/dbraw/zinc/31/66/73/329316673.db2.gz YEKGKFFTRYWWNN-OLZOCXBDSA-N 2 1 296.415 -0.345 20 70 CBIDMP O=C(C[C@H]1CC[NH2+]C1)NC[C@@H]1C[N@H+]2CCC[C@@H]2CO1 ZINC000217768795 582128056 /nfs/dbraw/zinc/12/80/56/582128056.db2.gz YGXYLVYDNANMPE-JHJVBQTASA-N 2 1 267.373 -0.035 20 70 CBIDMP C[C@H](C(N)=O)[N@H+]1CCC[C@H](CNC(=O)[C@@H]2CCC[NH2+]2)C1 ZINC000217050422 352232112 /nfs/dbraw/zinc/23/21/12/352232112.db2.gz ZFILTRYOZCBNDE-UTUOFQBUSA-N 2 1 282.388 -0.560 20 70 CBIDMP Cn1cc(CN[C@@H]2CC[N@H+]3CCCC[C@@H]23)c(=O)n(C)c1=O ZINC000217625843 544490705 /nfs/dbraw/zinc/49/07/05/544490705.db2.gz YOKNKDBJJXTBLR-OLZOCXBDSA-N 2 1 292.383 -0.200 20 70 CBIDMP NC(=O)C[N@@H+]1CCC[C@H](CNC(=O)[C@@H]2CCC[NH2+]2)C1 ZINC000217056164 329316724 /nfs/dbraw/zinc/31/67/24/329316724.db2.gz WBUBCCMIMJEETL-MNOVXSKESA-N 2 1 268.361 -0.948 20 70 CBIDMP NC(=O)C[N@H+]1CCC[C@H](CNC(=O)[C@@H]2CCC[NH2+]2)C1 ZINC000217056164 329316726 /nfs/dbraw/zinc/31/67/26/329316726.db2.gz WBUBCCMIMJEETL-MNOVXSKESA-N 2 1 268.361 -0.948 20 70 CBIDMP