smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+][C@H]1CC[C@@H](n2cc(C(=O)N3CCNC[C@H](O)C3)nn2)CC1 ZINC000240662468 257259906 /nfs/dbraw/zinc/25/99/06/257259906.db2.gz PLJUOBBNFYCBMD-TUAOUCFPSA-N 1 3 308.386 -0.873 50 0 DBAAHO C[C@@H](CNS(=O)(=O)C1CC1)[NH2+]CC1(O)CCN(C)CC1 ZINC000821344943 805180508 /nfs/dbraw/zinc/18/05/08/805180508.db2.gz ITUPOXYYGGAZSI-NSHDSACASA-N 1 3 305.444 -0.497 50 0 DBAAHO C[NH2+]CCN1C(=O)CC[C@H]2CN(C(=O)C3(N)CCC3)CC[C@H]21 ZINC000072435657 290663205 /nfs/dbraw/zinc/66/32/05/290663205.db2.gz OYLDUQIPXASWMQ-QWHCGFSZSA-N 1 3 308.426 -0.073 50 0 DBAAHO O[C@@]1(C[NH2+]CCc2nc(-c3cccnc3)n[nH]2)CNCCOC1 ZINC000077505734 374721339 /nfs/dbraw/zinc/72/13/39/374721339.db2.gz LSLQWPIWOJTNGU-HNNXBMFYSA-N 1 3 318.381 -0.650 50 0 DBAAHO O[C@@]1(CNCCc2nc(-c3cccnc3)n[nH]2)C[NH2+]CCOC1 ZINC000077505734 374721347 /nfs/dbraw/zinc/72/13/47/374721347.db2.gz LSLQWPIWOJTNGU-HNNXBMFYSA-N 1 3 318.381 -0.650 50 0 DBAAHO CN(C)CCN1CCN(C(=O)[C@H]2CC23CC[NH2+]CC3)CCC1=O ZINC000534672375 334320953 /nfs/dbraw/zinc/32/09/53/334320953.db2.gz JYRADIXIWSBRFN-CQSZACIVSA-N 1 3 322.453 -0.001 50 0 DBAAHO OCCCN1CCc2nnc([C@H]3CC[N@H+](CCCO)C3)n2CC1 ZINC000257189281 374977928 /nfs/dbraw/zinc/97/79/28/374977928.db2.gz IDJIBMWPVLWNBA-AWEZNQCLSA-N 1 3 323.441 -0.310 50 0 DBAAHO OCCCN1CCc2nnc([C@H]3CC[N@@H+](CCCO)C3)n2CC1 ZINC000257189281 374977933 /nfs/dbraw/zinc/97/79/33/374977933.db2.gz IDJIBMWPVLWNBA-AWEZNQCLSA-N 1 3 323.441 -0.310 50 0 DBAAHO COCC[N@@H+]1CC[C@@H](CNC(=O)CN2CCCN(C)CC2)C1 ZINC000670449203 544705417 /nfs/dbraw/zinc/70/54/17/544705417.db2.gz CWFFONWDDBSWGP-HNNXBMFYSA-N 1 3 312.458 -0.292 50 0 DBAAHO COCC[N@H+]1CC[C@@H](CNC(=O)CN2CCCN(C)CC2)C1 ZINC000670449203 544705421 /nfs/dbraw/zinc/70/54/21/544705421.db2.gz CWFFONWDDBSWGP-HNNXBMFYSA-N 1 3 312.458 -0.292 50 0 DBAAHO CNC(=O)NC(=O)[C@H](C)[NH2+]CC1CCN(CCOC)CC1 ZINC000089448411 332069438 /nfs/dbraw/zinc/06/94/38/332069438.db2.gz LBNYPDJOILHRMU-NSHDSACASA-N 1 3 300.403 -0.222 50 0 DBAAHO CN(C)CCNC(=O)c1cccc(C(=O)NCC[NH+](C)C)n1 ZINC000015728905 182013808 /nfs/dbraw/zinc/01/38/08/182013808.db2.gz TZYAEECAGBETIV-UHFFFAOYSA-N 1 3 307.398 -0.336 50 0 DBAAHO Nc1n[nH]c(CNC(=O)[C@@]23CNC[C@@H]2C[N@@H+](C2CCCC2)C3)n1 ZINC000096139570 382607736 /nfs/dbraw/zinc/60/77/36/382607736.db2.gz ZUPYAUMHURCYQE-MEBBXXQBSA-N 1 3 319.413 -0.533 50 0 DBAAHO Nc1n[nH]c(CNC(=O)[C@@]23CNC[C@@H]2C[N@H+](C2CCCC2)C3)n1 ZINC000096139570 382607739 /nfs/dbraw/zinc/60/77/39/382607739.db2.gz ZUPYAUMHURCYQE-MEBBXXQBSA-N 1 3 319.413 -0.533 50 0 DBAAHO CN(CC[NH+](C)C)C[C@@H]1CN(c2nccc(N)n2)C[C@@H]1CO ZINC000091906457 392486678 /nfs/dbraw/zinc/48/66/78/392486678.db2.gz GYGCMZZCLNYFRZ-CHWSQXEVSA-N 1 3 308.430 -0.403 50 0 DBAAHO CN1CC23CN(Cc4cc5n(n4)CCNC5)CC2(C1)C[NH+](C)C3 ZINC000072134639 563502492 /nfs/dbraw/zinc/50/24/92/563502492.db2.gz ZWVGHAXJCNVGFG-UHFFFAOYSA-N 1 3 316.453 -0.335 50 0 DBAAHO Cc1cc(N2CCC([NH2+]C[C@@H]3CNCCO3)CC2)nc(N)n1 ZINC000095371048 374834096 /nfs/dbraw/zinc/83/40/96/374834096.db2.gz SEQHHSUEYRIULA-ZDUSSCGKSA-N 1 3 306.414 -0.086 50 0 DBAAHO COCC[N@@H+]1CC[C@H](CNC(=O)CN2CCCN(C)CC2)C1 ZINC000670449204 544705814 /nfs/dbraw/zinc/70/58/14/544705814.db2.gz CWFFONWDDBSWGP-OAHLLOKOSA-N 1 3 312.458 -0.292 50 0 DBAAHO COCC[N@H+]1CC[C@H](CNC(=O)CN2CCCN(C)CC2)C1 ZINC000670449204 544705817 /nfs/dbraw/zinc/70/58/17/544705817.db2.gz CWFFONWDDBSWGP-OAHLLOKOSA-N 1 3 312.458 -0.292 50 0 DBAAHO NC(=O)C1(N2CCCCC2)CCN(C(=O)[C@@H]2C=CC[NH2+]2)CC1 ZINC000534658802 334314787 /nfs/dbraw/zinc/31/47/87/334314787.db2.gz KOOQRSZMFCVSNZ-ZDUSSCGKSA-N 1 3 306.410 -0.153 50 0 DBAAHO [NH3+]C[C@@H]1CN(S(=O)(=O)N2CCNCC2)C[C@H]1c1ccccc1 ZINC000864094590 806390452 /nfs/dbraw/zinc/39/04/52/806390452.db2.gz ZHKBHPCQJVHWPQ-CABCVRRESA-N 1 3 324.450 -0.189 50 0 DBAAHO CN1CCCN(CC(=O)NCCC[N@@H+]2CCC[C@H](O)C2)CC1 ZINC000828627413 805378923 /nfs/dbraw/zinc/37/89/23/805378923.db2.gz QWMCDWBEHDNQGF-HNNXBMFYSA-N 1 3 312.458 -0.413 50 0 DBAAHO CN1CCCN(CC(=O)NCCC[N@H+]2CCC[C@H](O)C2)CC1 ZINC000828627413 805378932 /nfs/dbraw/zinc/37/89/32/805378932.db2.gz QWMCDWBEHDNQGF-HNNXBMFYSA-N 1 3 312.458 -0.413 50 0 DBAAHO Nc1nc2c(c(NCCN3CCC(CO)CC3)n1)CC[NH2+]CC2 ZINC000072436507 191166754 /nfs/dbraw/zinc/16/67/54/191166754.db2.gz WMKOEICQALNEHT-UHFFFAOYSA-N 1 3 320.441 -0.137 50 0 DBAAHO CN(C)CCNC(=O)[C@H]1C[NH2+]C[C@@H](CN2CCN(C)CC2)C1 ZINC000023352374 182357484 /nfs/dbraw/zinc/35/74/84/182357484.db2.gz NKNBTHJGQJKOMX-LSDHHAIUSA-N 1 3 311.474 -0.863 50 0 DBAAHO Cc1nnc(SCCNC(=O)C23CNCC2C[NH2+]C3)s1 ZINC000065395901 184335015 /nfs/dbraw/zinc/33/50/15/184335015.db2.gz OKASEPRSVIKBEI-UHFFFAOYSA-N 1 3 313.452 -0.136 50 0 DBAAHO CC[NH+]1CCC(NC(=O)CN[C@H]2CCc3ncnn3C2)CC1 ZINC000078783569 382584778 /nfs/dbraw/zinc/58/47/78/382584778.db2.gz IMSZTIWPILQAML-ZDUSSCGKSA-N 1 3 306.414 -0.217 50 0 DBAAHO OCCCN1CCc2nnc([C@@H]3CC[N@H+](CCCO)C3)n2CC1 ZINC000257189283 374978232 /nfs/dbraw/zinc/97/82/32/374978232.db2.gz IDJIBMWPVLWNBA-CQSZACIVSA-N 1 3 323.441 -0.310 50 0 DBAAHO OCCCN1CCc2nnc([C@@H]3CC[N@@H+](CCCO)C3)n2CC1 ZINC000257189283 374978236 /nfs/dbraw/zinc/97/82/36/374978236.db2.gz IDJIBMWPVLWNBA-CQSZACIVSA-N 1 3 323.441 -0.310 50 0 DBAAHO [NH3+][C@H]1CC[C@@H](n2cc(C(=O)N3CCNC[C@@H](O)C3)nn2)CC1 ZINC000240662466 257259903 /nfs/dbraw/zinc/25/99/03/257259903.db2.gz PLJUOBBNFYCBMD-GRYCIOLGSA-N 1 3 308.386 -0.873 50 0 DBAAHO O[C@H]1CN(c2ncnc3c2CC[NH2+]CC3)C[C@@H]1N1CCCC1 ZINC000072420352 191156555 /nfs/dbraw/zinc/15/65/55/191156555.db2.gz PQUUONXYDFHXBN-GJZGRUSLSA-N 1 3 303.410 -0.190 50 0 DBAAHO [NH3+]C[C@H]1CCc2ccccc2N1S(=O)(=O)N1CCNCC1 ZINC000952880602 809007908 /nfs/dbraw/zinc/00/79/08/809007908.db2.gz WIWXJANGJFIQFZ-CYBMUJFWSA-N 1 3 310.423 -0.084 50 0 DBAAHO CN1C[C@H](NC(=O)Cc2ccc(OCC[NH3+])cc2)C[C@H]1CO ZINC000426716181 257243663 /nfs/dbraw/zinc/24/36/63/257243663.db2.gz STMHJZOIHCXTAN-KGLIPLIRSA-N 1 3 307.394 -0.252 50 0 DBAAHO Cc1ncc2c(c1CNC(=O)c1cn(CC[NH3+])nn1)CCNC2 ZINC000077299755 418946758 /nfs/dbraw/zinc/94/67/58/418946758.db2.gz PEAMOBKJXLCTEQ-UHFFFAOYSA-N 1 3 315.381 -0.484 50 0 DBAAHO O[C@@]1(C[NH2+]CCC2=CSC3=NCCCN23)CNCCOC1 ZINC000102158893 374891035 /nfs/dbraw/zinc/89/10/35/374891035.db2.gz NJKAAXMNOYWKOC-AWEZNQCLSA-N 1 3 312.439 -0.033 50 0 DBAAHO CN(C)CCN1CCN(C(=O)[C@@H]2CC23CC[NH2+]CC3)CCC1=O ZINC000534672374 334320780 /nfs/dbraw/zinc/32/07/80/334320780.db2.gz JYRADIXIWSBRFN-AWEZNQCLSA-N 1 3 322.453 -0.001 50 0 DBAAHO C[C@H](CNS(=O)(=O)C1CC1)[NH2+]CC1(O)CCN(C)CC1 ZINC000821344942 805179980 /nfs/dbraw/zinc/17/99/80/805179980.db2.gz ITUPOXYYGGAZSI-LLVKDONJSA-N 1 3 305.444 -0.497 50 0 DBAAHO CN1CCCN(CC(=O)NCCC[N@@H+]2CCC[C@@H](O)C2)CC1 ZINC000828627414 805379052 /nfs/dbraw/zinc/37/90/52/805379052.db2.gz QWMCDWBEHDNQGF-OAHLLOKOSA-N 1 3 312.458 -0.413 50 0 DBAAHO CN1CCCN(CC(=O)NCCC[N@H+]2CCC[C@@H](O)C2)CC1 ZINC000828627414 805379062 /nfs/dbraw/zinc/37/90/62/805379062.db2.gz QWMCDWBEHDNQGF-OAHLLOKOSA-N 1 3 312.458 -0.413 50 0 DBAAHO Cc1cc(N2CCC([NH2+]C[C@H]3CNCCO3)CC2)nc(N)n1 ZINC000095371049 374835227 /nfs/dbraw/zinc/83/52/27/374835227.db2.gz SEQHHSUEYRIULA-CYBMUJFWSA-N 1 3 306.414 -0.086 50 0 DBAAHO CCN1C[C@H](Nc2nc(N)nc3c2CC[NH2+]CC3)[C@@H](OC)C1 ZINC000072458384 191172613 /nfs/dbraw/zinc/17/26/13/191172613.db2.gz AHOLANMXXAVDIH-STQMWFEESA-N 1 3 306.414 -0.122 50 0 DBAAHO CN(C)CCN1CCN(c2cc(C3CC([NH3+])C3)nc(N)n2)CC1 ZINC000222532516 237018854 /nfs/dbraw/zinc/01/88/54/237018854.db2.gz NGORKWKDVSOCSZ-UHFFFAOYSA-N 1 3 319.457 -0.053 50 0 DBAAHO O=C(NCc1ccccc1-n1cncn1)C12CNCC1C[NH2+]C2 ZINC000096163742 374848816 /nfs/dbraw/zinc/84/88/16/374848816.db2.gz OGMNEWGUOMKPEY-UHFFFAOYSA-N 1 3 312.377 -0.308 50 0 DBAAHO CN1CCCN(CC(=O)N2CCOC[C@@H](C[NH+](C)C)C2)CC1 ZINC000584890936 382345232 /nfs/dbraw/zinc/34/52/32/382345232.db2.gz WIMKBMMHGZGOBK-HNNXBMFYSA-N 1 3 312.458 -0.340 50 0 DBAAHO [NH3+]C[C@@H]1CCc2ccccc2N1S(=O)(=O)N1CCNCC1 ZINC000952880604 809008558 /nfs/dbraw/zinc/00/85/58/809008558.db2.gz WIWXJANGJFIQFZ-ZDUSSCGKSA-N 1 3 310.423 -0.084 50 0 DBAAHO CN(C)CCN1CCN(Cc2nnc([C@H]3C[C@@H]([NH3+])C3)n2C)CC1 ZINC000243957150 377088838 /nfs/dbraw/zinc/08/88/38/377088838.db2.gz CGQFBUVCFAOZET-OKILXGFUSA-N 1 3 321.473 -0.301 50 0 DBAAHO CC[NH+]1CCC(NC(=O)CN[C@@H]2CCc3ncnn3C2)CC1 ZINC000078783560 382584907 /nfs/dbraw/zinc/58/49/07/382584907.db2.gz IMSZTIWPILQAML-CYBMUJFWSA-N 1 3 306.414 -0.217 50 0 DBAAHO NC(=O)C1(N2CCCCC2)CCN(C(=O)[C@H]2C=CC[NH2+]2)CC1 ZINC000534658800 334314861 /nfs/dbraw/zinc/31/48/61/334314861.db2.gz KOOQRSZMFCVSNZ-CYBMUJFWSA-N 1 3 306.410 -0.153 50 0 DBAAHO O=C(NCCOCCO)[C@@]12CNC[C@@H]1C[N@@H+](C1CCCC1)C2 ZINC000065395862 374649331 /nfs/dbraw/zinc/64/93/31/374649331.db2.gz REUOQLMTAVQGET-CZUORRHYSA-N 1 3 311.426 -0.425 50 0 DBAAHO O=C(NCCOCCO)[C@@]12CNC[C@@H]1C[N@H+](C1CCCC1)C2 ZINC000065395862 374649336 /nfs/dbraw/zinc/64/93/36/374649336.db2.gz REUOQLMTAVQGET-CZUORRHYSA-N 1 3 311.426 -0.425 50 0 DBAAHO O[C@]1(C[NH2+]CCc2nc(-c3cccnc3)n[nH]2)CNCCOC1 ZINC000077505735 374721021 /nfs/dbraw/zinc/72/10/21/374721021.db2.gz LSLQWPIWOJTNGU-OAHLLOKOSA-N 1 3 318.381 -0.650 50 0 DBAAHO O[C@]1(CNCCc2nc(-c3cccnc3)n[nH]2)C[NH2+]CCOC1 ZINC000077505735 374721027 /nfs/dbraw/zinc/72/10/27/374721027.db2.gz LSLQWPIWOJTNGU-OAHLLOKOSA-N 1 3 318.381 -0.650 50 0 DBAAHO Cc1nonc1OCCNC(=O)[C@H]1CC2(CN1C)CC[NH2+]CC2 ZINC000072472956 191175516 /nfs/dbraw/zinc/17/55/16/191175516.db2.gz NIFAFMPGXREKGR-GFCCVEGCSA-N 1 3 323.397 -0.053 50 0 DBAAHO O[C@]1(C[NH2+]CCC2=CSC3=NCCCN23)CNCCOC1 ZINC000102158898 374890122 /nfs/dbraw/zinc/89/01/22/374890122.db2.gz NJKAAXMNOYWKOC-CQSZACIVSA-N 1 3 312.439 -0.033 50 0 DBAAHO CCc1c(C)nn(CCNC(=O)C23CNCC2C[NH2+]C3)c1C ZINC000096164997 374848635 /nfs/dbraw/zinc/84/86/35/374848635.db2.gz WJXSWRVROPADPL-UHFFFAOYSA-N 1 3 305.426 -0.012 50 0 DBAAHO C[N@@H+]1CCCN(CC(=O)N[C@H]2COC[C@@H]2N2CCCC2)CC1 ZINC000823778361 805240817 /nfs/dbraw/zinc/24/08/17/805240817.db2.gz LGQDPYYKDRWWHU-GJZGRUSLSA-N 1 3 310.442 -0.397 50 0 DBAAHO C[N@H+]1CCCN(CC(=O)N[C@H]2COC[C@@H]2N2CCCC2)CC1 ZINC000823778361 805240823 /nfs/dbraw/zinc/24/08/23/805240823.db2.gz LGQDPYYKDRWWHU-GJZGRUSLSA-N 1 3 310.442 -0.397 50 0 DBAAHO Cc1nonc1OCCNC(=O)[C@@H]1CC2(CN1C)CC[NH2+]CC2 ZINC000072472955 191175816 /nfs/dbraw/zinc/17/58/16/191175816.db2.gz NIFAFMPGXREKGR-LBPRGKRZSA-N 1 3 323.397 -0.053 50 0 DBAAHO CN1CCCN(CC(=O)N2CCOC[C@H](C[NH+](C)C)C2)CC1 ZINC000584890937 382345495 /nfs/dbraw/zinc/34/54/95/382345495.db2.gz WIMKBMMHGZGOBK-OAHLLOKOSA-N 1 3 312.458 -0.340 50 0 DBAAHO CNC(=O)NC(=O)[C@@H](C)[NH2+]CC1CCN(CCOC)CC1 ZINC000089448413 332069453 /nfs/dbraw/zinc/06/94/53/332069453.db2.gz LBNYPDJOILHRMU-LLVKDONJSA-N 1 3 300.403 -0.222 50 0 DBAAHO