smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCc1nc(CNC(=O)[C@H]2CC3(C[NH2+]2)CC[NH2+]CC3)no1 ZINC000072156768 191058674 /nfs/dbraw/zinc/05/86/74/191058674.db2.gz RIGGGIYZXHVRCS-LLVKDONJSA-N 2 0 323.397 -0.394 50 0 DBAARP C[C@@H](O)C[NH+]1CCN(CC[NH+](C[C@H](C)O)C[C@H](C)O)CC1 ZINC000000393843 296185634 /nfs/dbraw/zinc/18/56/34/296185634.db2.gz CVGZYBYVLMNLGK-ILXRZTDVSA-N 2 0 303.447 -0.952 50 0 DBAARP [NH3+]CCn1cc(C(=O)N2CCN(C[C@H]3CCCO3)CC2)nn1 ZINC000077337588 374492470 /nfs/dbraw/zinc/49/24/70/374492470.db2.gz UYSPEWUROGIKQJ-GFCCVEGCSA-N 2 0 308.386 -0.826 50 0 DBAARP C[NH+]1CCC(N2CCN(C(=O)c3cn[nH]c3)C[C@@H](O)C2)CC1 ZINC000097776193 374877726 /nfs/dbraw/zinc/87/77/26/374877726.db2.gz LUGAFKWUMCJXEQ-AWEZNQCLSA-N 2 0 307.398 -0.377 50 0 DBAARP CN1CCc2n[nH]c(C(=O)N[C@H]3[C@H]4CCO[C@H]4[C@@H]3[NH+](C)C)c2C1 ZINC000219938372 376633775 /nfs/dbraw/zinc/63/37/75/376633775.db2.gz SGMZFPFZYYWINO-OCCNTAHWSA-N 2 0 319.409 -0.155 50 0 DBAARP Cn1ccnc1SCCNC(=O)[C@@]12C[NH2+]C[C@@H]1C[N@H+](C)C2 ZINC000065527792 184359994 /nfs/dbraw/zinc/35/99/94/184359994.db2.gz KFVGBCFFFSWIIM-BXUZGUMPSA-N 2 0 309.439 -0.220 50 0 DBAARP [NH3+][C@H]1CC[C@@H](n2cc(C(=O)N3CC[NH2+]C[C@H](O)C3)nn2)CC1 ZINC000240662468 257259905 /nfs/dbraw/zinc/25/99/05/257259905.db2.gz PLJUOBBNFYCBMD-TUAOUCFPSA-N 2 0 308.386 -0.873 50 0 DBAARP O=C(NC(CO)CO)[C@@]12C[NH2+]C[C@@H]1C[N@H+](Cc1ccccc1)C2 ZINC000065488962 803782065 /nfs/dbraw/zinc/78/20/65/803782065.db2.gz CGFLCZQODFOMOA-RHSMWYFYSA-N 2 0 319.405 -0.823 50 0 DBAARP C[C@@H](CNS(=O)(=O)C1CC1)[NH2+]CC1(O)CC[NH+](C)CC1 ZINC000821344943 805180504 /nfs/dbraw/zinc/18/05/04/805180504.db2.gz ITUPOXYYGGAZSI-NSHDSACASA-N 2 0 305.444 -0.497 50 0 DBAARP CC(C)C[N@@H+]1CCN(CC(=O)N2CC[NH2+]CC2)C[C@@H]1CCO ZINC001529099683 1014514493 /nfs/dbraw/zinc/51/44/93/1014514493.db2.gz DUTDRHPBOGLATQ-HNNXBMFYSA-N 2 0 312.458 -0.557 50 0 DBAARP C[NH2+]CCN1C(=O)CC[C@H]2CN(C(=O)C3([NH3+])CCC3)CC[C@H]21 ZINC000072435657 290663203 /nfs/dbraw/zinc/66/32/03/290663203.db2.gz OYLDUQIPXASWMQ-QWHCGFSZSA-N 2 0 308.426 -0.073 50 0 DBAARP CCn1cnnc1CCNC(=O)[C@@H]1CC2(C[NH2+]1)CC[NH2+]CC2 ZINC000072144587 191051213 /nfs/dbraw/zinc/05/12/13/191051213.db2.gz KMWPGUOPMGZZMX-LBPRGKRZSA-N 2 0 306.414 -0.312 50 0 DBAARP COCc1noc(CCNC(=O)[C@H]2CC3(C[NH2+]2)CC[NH2+]CC3)n1 ZINC000072146822 191053777 /nfs/dbraw/zinc/05/37/77/191053777.db2.gz IGKDBQZCGWGLMF-LLVKDONJSA-N 2 0 323.397 -0.394 50 0 DBAARP COc1cc(=O)n2c(c1C(=O)NCCC[NH+](C)C)CC[NH2+]CC2 ZINC000299763902 378052405 /nfs/dbraw/zinc/05/24/05/378052405.db2.gz YTVIVHQYKOMVBX-UHFFFAOYSA-N 2 0 322.409 -0.316 50 0 DBAARP COc1cc(=O)n2c(c1C(=O)NCC[NH+](C)C)CC[NH2+]CC2 ZINC000299800768 378054022 /nfs/dbraw/zinc/05/40/22/378054022.db2.gz IRBWYWXYOXCNLG-UHFFFAOYSA-N 2 0 308.382 -0.706 50 0 DBAARP C[NH+](C)CCN1CCN(C(=O)[C@H]2CC23CC[NH2+]CC3)CCC1=O ZINC000534672375 334320952 /nfs/dbraw/zinc/32/09/52/334320952.db2.gz JYRADIXIWSBRFN-CQSZACIVSA-N 2 0 322.453 -0.001 50 0 DBAARP C[N@H+](C[C@H](O)CN1CCCC[C@H]1CNC(=O)CC[NH3+])C1CC1 ZINC000952876556 809007987 /nfs/dbraw/zinc/00/79/87/809007987.db2.gz BABHPHWXDKUHNZ-GJZGRUSLSA-N 2 0 312.458 -0.239 50 0 DBAARP OCCC[N@@H+]1CC[C@H](c2nnc3n2CC[NH+](CCCO)CC3)C1 ZINC000257189281 374977899 /nfs/dbraw/zinc/97/78/99/374977899.db2.gz IDJIBMWPVLWNBA-AWEZNQCLSA-N 2 0 323.441 -0.310 50 0 DBAARP C[C@@H](O)C[NH+]1CCC(C[NH2+]CCCS(=O)(=O)N(C)C)CC1 ZINC000069877540 392164791 /nfs/dbraw/zinc/16/47/91/392164791.db2.gz XXRNEWQJGYZLQA-CYBMUJFWSA-N 2 0 321.487 -0.050 50 0 DBAARP COCC[N@@H+]1CC[C@@H](CNC(=O)CN2CCC[NH+](C)CC2)C1 ZINC000670449203 544705381 /nfs/dbraw/zinc/70/53/81/544705381.db2.gz CWFFONWDDBSWGP-HNNXBMFYSA-N 2 0 312.458 -0.292 50 0 DBAARP CNC(=O)NC(=O)[C@H](C)[NH2+]CC1CC[NH+](CCOC)CC1 ZINC000089448411 332069437 /nfs/dbraw/zinc/06/94/37/332069437.db2.gz LBNYPDJOILHRMU-NSHDSACASA-N 2 0 300.403 -0.222 50 0 DBAARP C[N@H+](C[C@H](O)CN1CCCC[C@@H]1CNC(=O)CC[NH3+])C1CC1 ZINC000952876555 809007729 /nfs/dbraw/zinc/00/77/29/809007729.db2.gz BABHPHWXDKUHNZ-CABCVRRESA-N 2 0 312.458 -0.239 50 0 DBAARP CC(C)C[N@@H+]1CCn2nc(CNC(=O)[C@H]3C[NH2+]CCO3)cc2C1 ZINC000082138857 192360938 /nfs/dbraw/zinc/36/09/38/192360938.db2.gz UWXXMHPYWZDESX-OAHLLOKOSA-N 2 0 321.425 -0.041 50 0 DBAARP CC(C)C[N@@H+]1CCn2nc(CNC(=O)[C@@H]3C[NH2+]CCO3)cc2C1 ZINC000082138856 192361087 /nfs/dbraw/zinc/36/10/87/192361087.db2.gz UWXXMHPYWZDESX-HNNXBMFYSA-N 2 0 321.425 -0.041 50 0 DBAARP C[NH+](C)CCNC(=O)c1cccc(C(=O)NCC[NH+](C)C)n1 ZINC000015728905 182013806 /nfs/dbraw/zinc/01/38/06/182013806.db2.gz TZYAEECAGBETIV-UHFFFAOYSA-N 2 0 307.398 -0.336 50 0 DBAARP O[C@H]1COC[C@@H]1[N@@H+]1CCCN(c2ncnc3c2CC[NH2+]C3)CC1 ZINC000067654273 374663221 /nfs/dbraw/zinc/66/32/21/374663221.db2.gz ZIPCURORINJDKU-GJZGRUSLSA-N 2 0 319.409 -0.606 50 0 DBAARP O=C([C@H]1C[C@H](O)C[NH2+]1)N1CCN(CCOc2ccccc2)CC1 ZINC000238096097 375052461 /nfs/dbraw/zinc/05/24/61/375052461.db2.gz ZEQWSQRUMWHHBR-GOEBONIOSA-N 2 0 319.405 -0.068 50 0 DBAARP C[n+]1cccc(C(=O)NCCCNC(=O)c2ccc[n+](C)c2)c1 ZINC000001896785 380086961 /nfs/dbraw/zinc/08/69/61/380086961.db2.gz KIVBXQADWFBXRL-UHFFFAOYSA-P 2 0 314.389 -0.115 50 0 DBAARP [NH3+]CCN(Cc1ccccc1)S(=O)(=O)C[C@H]1C[NH2+]CCO1 ZINC000630092193 381151540 /nfs/dbraw/zinc/15/15/40/381151540.db2.gz CCAQKXQVLIAARH-CQSZACIVSA-N 2 0 313.423 -0.235 50 0 DBAARP Nc1n[nH]c(CNC(=O)[C@@]23C[NH2+]C[C@@H]2C[N@@H+](C2CCCC2)C3)n1 ZINC000096139570 382607727 /nfs/dbraw/zinc/60/77/27/382607727.db2.gz ZUPYAUMHURCYQE-MEBBXXQBSA-N 2 0 319.413 -0.533 50 0 DBAARP [NH3+][C@H]1CC[C@@H](n2cc(C(=O)NC[C@@H]3C[NH2+]CCOC3)nn2)CC1 ZINC000244788023 393529180 /nfs/dbraw/zinc/52/91/80/393529180.db2.gz QHXZCBBOGOELIX-RWMBFGLXSA-N 2 0 322.413 -0.314 50 0 DBAARP CC[NH+]1CCN(CC(=O)NC[C@@H]2CCC[N@H+](CCO)C2)CC1 ZINC000670449718 544705833 /nfs/dbraw/zinc/70/58/33/544705833.db2.gz JIRIYUVLKMBYSL-HNNXBMFYSA-N 2 0 312.458 -0.556 50 0 DBAARP CC[NH+]1CCN(CC(=O)NC[C@H]2CCC[N@H+](CCO)C2)CC1 ZINC000670449719 544706272 /nfs/dbraw/zinc/70/62/72/544706272.db2.gz JIRIYUVLKMBYSL-OAHLLOKOSA-N 2 0 312.458 -0.556 50 0 DBAARP [NH3+]CCn1cc(C(=O)NC[C@H](O)C[NH+]2CCCCCC2)nn1 ZINC000077302761 295241202 /nfs/dbraw/zinc/24/12/02/295241202.db2.gz LRYLMWXEOXCHJM-LBPRGKRZSA-N 2 0 310.402 -0.797 50 0 DBAARP CN1CC23CN(Cc4cc5n(n4)CC[NH2+]C5)CC2(C1)C[NH+](C)C3 ZINC000072134639 563502484 /nfs/dbraw/zinc/50/24/84/563502484.db2.gz ZWVGHAXJCNVGFG-UHFFFAOYSA-N 2 0 316.453 -0.335 50 0 DBAARP C[N@@H+]1CCC[C@H]1C(=O)N1CCC([NH+]2CCN(CCO)CC2)CC1 ZINC000952860287 809006891 /nfs/dbraw/zinc/00/68/91/809006891.db2.gz KZWHQYMPCWIUGM-INIZCTEOSA-N 2 0 324.469 -0.319 50 0 DBAARP [NH3+]CCn1cc(C(=O)NC[C@@H](O)C[NH+]2CCCCCC2)nn1 ZINC000077302765 283448302 /nfs/dbraw/zinc/44/83/02/283448302.db2.gz LRYLMWXEOXCHJM-GFCCVEGCSA-N 2 0 310.402 -0.797 50 0 DBAARP Cc1cc(N2CCC([NH2+]C[C@@H]3CNCCO3)CC2)nc(N)[nH+]1 ZINC000095371048 374834082 /nfs/dbraw/zinc/83/40/82/374834082.db2.gz SEQHHSUEYRIULA-ZDUSSCGKSA-N 2 0 306.414 -0.086 50 0 DBAARP C[C@@H](NC(=O)C1CC[NH+](C)CC1)c1nnc2n1CC[NH2+]CC2 ZINC000299755424 378050171 /nfs/dbraw/zinc/05/01/71/378050171.db2.gz CLJFYVDGSHHEQP-LLVKDONJSA-N 2 0 306.414 -0.057 50 0 DBAARP C[n+]1ccccc1C(=O)NCCNC(=O)c1cccc[n+]1C ZINC000001874044 380078194 /nfs/dbraw/zinc/07/81/94/380078194.db2.gz CSVUFVJHQJRYON-UHFFFAOYSA-P 2 0 300.362 -0.505 50 0 DBAARP Cc1c[nH+]ccc1NCCNC(=O)[C@@H](C)N1CCN(C)CC1 ZINC000426582911 257246340 /nfs/dbraw/zinc/24/63/40/257246340.db2.gz WCXWMNCLISVASE-CQSZACIVSA-N 2 0 305.426 -0.024 50 0 DBAARP C[C@@H](O)C[NH+](CCN1CC[NH+](C[C@H](C)O)CC1)C[C@@H](C)O ZINC000019894054 287083841 /nfs/dbraw/zinc/08/38/41/287083841.db2.gz CVGZYBYVLMNLGK-RRFJBIMHSA-N 2 0 303.447 -0.952 50 0 DBAARP C[C@@H](O)C[N@H+](CCN1CC[NH+](C[C@H](C)O)CC1)C[C@H](C)O ZINC000019894058 287083903 /nfs/dbraw/zinc/08/39/03/287083903.db2.gz CVGZYBYVLMNLGK-SOUVJXGZSA-N 2 0 303.447 -0.952 50 0 DBAARP COCC[N@@H+]1CC[C@H](CNC(=O)CN2CCC[NH+](C)CC2)C1 ZINC000670449204 544705798 /nfs/dbraw/zinc/70/57/98/544705798.db2.gz CWFFONWDDBSWGP-OAHLLOKOSA-N 2 0 312.458 -0.292 50 0 DBAARP NC(=O)C1([NH+]2CCCCC2)CCN(C(=O)[C@@H]2C=CC[NH2+]2)CC1 ZINC000534658802 334314784 /nfs/dbraw/zinc/31/47/84/334314784.db2.gz KOOQRSZMFCVSNZ-ZDUSSCGKSA-N 2 0 306.410 -0.153 50 0 DBAARP [NH3+]C[C@@H]1CN(S(=O)(=O)N2CC[NH2+]CC2)C[C@H]1c1ccccc1 ZINC000864094590 806390443 /nfs/dbraw/zinc/39/04/43/806390443.db2.gz ZHKBHPCQJVHWPQ-CABCVRRESA-N 2 0 324.450 -0.189 50 0 DBAARP C[N@@H+]1CCCN(CC(=O)NCCC[NH+]2CCC[C@H](O)C2)CC1 ZINC000828627413 805378884 /nfs/dbraw/zinc/37/88/84/805378884.db2.gz QWMCDWBEHDNQGF-HNNXBMFYSA-N 2 0 312.458 -0.413 50 0 DBAARP Nc1nc2c(c(NCC[NH+]3CCC(CO)CC3)n1)CC[NH2+]CC2 ZINC000072436507 191166750 /nfs/dbraw/zinc/16/67/50/191166750.db2.gz WMKOEICQALNEHT-UHFFFAOYSA-N 2 0 320.441 -0.137 50 0 DBAARP C[NH+](C)CCNC(=O)[C@H]1C[NH2+]C[C@@H](CN2CC[NH+](C)CC2)C1 ZINC000023352374 182357478 /nfs/dbraw/zinc/35/74/78/182357478.db2.gz NKNBTHJGQJKOMX-LSDHHAIUSA-N 3 0 311.474 -0.863 50 0 DBAARP CN(CC(=O)NCCc1noc(CO)n1)C1CC[NH+](C)CC1 ZINC000223230853 376721920 /nfs/dbraw/zinc/72/19/20/376721920.db2.gz VGQZJSGMQVZQRD-UHFFFAOYSA-N 2 0 311.386 -0.753 50 0 DBAARP O=C([C@@H]1CCCN1C1CC[NH2+]CC1)N1CCN(CCO)CC1 ZINC000314732037 378170509 /nfs/dbraw/zinc/17/05/09/378170509.db2.gz NHBBAQAPDDOHJY-HNNXBMFYSA-N 2 0 310.442 -0.661 50 0 DBAARP Cc1nc(CCNC(=O)[C@@]23C[NH2+]C[C@@H]2C[N@@H+](C)C3)cc(=O)[nH]1 ZINC000065387717 184334089 /nfs/dbraw/zinc/33/40/89/184334089.db2.gz RHDLTAMGGJZZEA-IAQYHMDHSA-N 2 0 305.382 -0.699 50 0 DBAARP Cc1nnc(SCCNC(=O)C23C[NH2+]CC2C[NH2+]C3)s1 ZINC000065395901 184335014 /nfs/dbraw/zinc/33/50/14/184335014.db2.gz OKASEPRSVIKBEI-UHFFFAOYSA-N 2 0 313.452 -0.136 50 0 DBAARP CC[NH+]1CCC(NC(=O)C[NH2+][C@H]2CCc3ncnn3C2)CC1 ZINC000078783569 382584770 /nfs/dbraw/zinc/58/47/70/382584770.db2.gz IMSZTIWPILQAML-ZDUSSCGKSA-N 2 0 306.414 -0.217 50 0 DBAARP CC[NH+]1CCN(CC(=O)N[C@H]2C[N@@H+](C(C)C)C[C@@H]2OC)CC1 ZINC000670440495 544703178 /nfs/dbraw/zinc/70/31/78/544703178.db2.gz RRHJAVNCBDICKM-GJZGRUSLSA-N 2 0 312.458 -0.152 50 0 DBAARP C[N@@H+]1CCC[C@H]1C(=O)N1CCC[NH+](CCN2CCOCC2)CC1 ZINC001529145788 1014522254 /nfs/dbraw/zinc/52/22/54/1014522254.db2.gz MTTXTNIVVWKZMA-INIZCTEOSA-N 2 0 324.469 -0.053 50 0 DBAARP NC(=O)CN1CC[N@H+](Cc2ccc(CC[NH3+])cc2)C[C@@H](O)C1 ZINC000097713638 374876605 /nfs/dbraw/zinc/87/66/05/374876605.db2.gz GJLBIOCDNZIXJG-OAHLLOKOSA-N 2 0 306.410 -0.848 50 0 DBAARP CN(C)C(=O)NCc1cc2n(n1)CC[N@H+](C[C@H]1[C@@H]3C[NH2+]C[C@H]13)C2 ZINC000102649453 374892469 /nfs/dbraw/zinc/89/24/69/374892469.db2.gz FMWSXBLPWQRXQN-FICVDOATSA-N 2 0 318.425 -0.065 50 0 DBAARP OCCC[N@@H+]1CC[C@@H](c2nnc3n2CC[NH+](CCCO)CC3)C1 ZINC000257189283 374978214 /nfs/dbraw/zinc/97/82/14/374978214.db2.gz IDJIBMWPVLWNBA-CQSZACIVSA-N 2 0 323.441 -0.310 50 0 DBAARP C[n+]1ccccc1C(=O)NCCCNC(=O)c1cccc[n+]1C ZINC000001875455 377563279 /nfs/dbraw/zinc/56/32/79/377563279.db2.gz REZCRQXOQGRMNH-UHFFFAOYSA-P 2 0 314.389 -0.115 50 0 DBAARP COCCN(Cc1cnn(C)c1)C(=O)[C@@]12C[NH2+]C[C@@H]1C[N@H+](C)C2 ZINC000065396593 184335145 /nfs/dbraw/zinc/33/51/45/184335145.db2.gz KOMIAPVDXWZMBP-GDBMZVCRSA-N 2 0 321.425 -0.454 50 0 DBAARP [NH3+][C@H]1CC[C@@H](n2cc(C(=O)NC[C@H]3C[NH2+]CCOC3)nn2)CC1 ZINC000244788024 256605698 /nfs/dbraw/zinc/60/56/98/256605698.db2.gz QHXZCBBOGOELIX-UPJWGTAASA-N 2 0 322.413 -0.314 50 0 DBAARP [NH3+][C@H]1CC[C@@H](n2cc(C(=O)N3CC[NH2+]C[C@@H](O)C3)nn2)CC1 ZINC000240662466 257259901 /nfs/dbraw/zinc/25/99/01/257259901.db2.gz PLJUOBBNFYCBMD-GRYCIOLGSA-N 2 0 308.386 -0.873 50 0 DBAARP CO[C@H]1C[NH2+]C[C@@H]1NC(=O)C1CC[NH+](C2CCOCC2)CC1 ZINC000534631161 334307638 /nfs/dbraw/zinc/30/76/38/334307638.db2.gz PHGHDZZPNZDTFE-GJZGRUSLSA-N 2 0 311.426 -0.020 50 0 DBAARP C[N@H+](C[C@@H](O)CN1CCCC[C@H]1CNC(=O)CC[NH3+])C1CC1 ZINC000952876558 809007634 /nfs/dbraw/zinc/00/76/34/809007634.db2.gz BABHPHWXDKUHNZ-LSDHHAIUSA-N 2 0 312.458 -0.239 50 0 DBAARP CCC[N@@H+]1CCCn2nc(CNC(=O)[C@H](CO)[NH2+]C)cc2C1 ZINC000082098016 192354695 /nfs/dbraw/zinc/35/46/95/192354695.db2.gz UWQIWYHFWSNSJJ-AWEZNQCLSA-N 2 0 309.414 -0.305 50 0 DBAARP O=C(c1cn(C[C@H]2CCC[NH2+]C2)nn1)N1C[C@H]2CC[C@@H](C1)[NH2+]2 ZINC000067515561 190709972 /nfs/dbraw/zinc/70/99/72/190709972.db2.gz BBQXFRGDIVOWFQ-RWMBFGLXSA-N 2 0 304.398 -0.146 50 0 DBAARP O[C@H]1CN(c2ncnc3c2CC[NH2+]CC3)C[C@@H]1[NH+]1CCCC1 ZINC000072420352 191156552 /nfs/dbraw/zinc/15/65/52/191156552.db2.gz PQUUONXYDFHXBN-GJZGRUSLSA-N 2 0 303.410 -0.190 50 0 DBAARP CC[NH+]1CCN(CC(=O)NCCC[N@@H+]2CCC[C@H](O)C2)CC1 ZINC000584903720 374262182 /nfs/dbraw/zinc/26/21/82/374262182.db2.gz JNHWVNFAOBVXDB-HNNXBMFYSA-N 2 0 312.458 -0.413 50 0 DBAARP C[C@H](NC(=O)C1CC[NH+](C)CC1)c1nnc2n1CC[NH2+]CC2 ZINC000299755425 378050055 /nfs/dbraw/zinc/05/00/55/378050055.db2.gz CLJFYVDGSHHEQP-NSHDSACASA-N 2 0 306.414 -0.057 50 0 DBAARP C[n+]1ccc(C(=O)NCCCNC(=O)c2cc[n+](C)cc2)cc1 ZINC000001881002 380082810 /nfs/dbraw/zinc/08/28/10/380082810.db2.gz JGSXBUWCHRZUKD-UHFFFAOYSA-P 2 0 314.389 -0.115 50 0 DBAARP [NH3+]C[C@H]1CCc2ccccc2N1S(=O)(=O)N1CC[NH2+]CC1 ZINC000952880602 809007899 /nfs/dbraw/zinc/00/78/99/809007899.db2.gz WIWXJANGJFIQFZ-CYBMUJFWSA-N 2 0 310.423 -0.084 50 0 DBAARP C[N@@H+]1C[C@H](NC(=O)Cc2ccc(OCC[NH3+])cc2)C[C@H]1CO ZINC000426716181 257243661 /nfs/dbraw/zinc/24/36/61/257243661.db2.gz STMHJZOIHCXTAN-KGLIPLIRSA-N 2 0 307.394 -0.252 50 0 DBAARP C[N@@H+]1C[C@H](NC(=O)c2cc(F)ccc2OCC[NH3+])C[C@H]1CO ZINC000426728334 257243737 /nfs/dbraw/zinc/24/37/37/257243737.db2.gz WAQIVSVADVGAMH-NEPJUHHUSA-N 2 0 311.357 -0.042 50 0 DBAARP Cc1ncc2c(c1CNC(=O)c1cn(CC[NH3+])nn1)CC[NH2+]C2 ZINC000077299755 418946747 /nfs/dbraw/zinc/94/67/47/418946747.db2.gz PEAMOBKJXLCTEQ-UHFFFAOYSA-N 2 0 315.381 -0.484 50 0 DBAARP Cn1c([C@@H]2C[C@@H](O)[C@@H](C[NH3+])C2)nn(CCC2CC[NH2+]CC2)c1=O ZINC000685941726 544541054 /nfs/dbraw/zinc/54/10/54/544541054.db2.gz APKFJXNZNMYKPP-BFHYXJOUSA-N 2 0 323.441 -0.215 50 0 DBAARP C[C@@H](O)C[NH+]1CCC(C[N@H+](C)CCCS(N)(=O)=O)CC1 ZINC000075603088 278395131 /nfs/dbraw/zinc/39/51/31/278395131.db2.gz DSZFDNIZAQWHSQ-GFCCVEGCSA-N 2 0 307.460 -0.310 50 0 DBAARP COCc1noc(CCNC(=O)[C@@H]2CC3(C[NH2+]2)CC[NH2+]CC3)n1 ZINC000072146821 191053057 /nfs/dbraw/zinc/05/30/57/191053057.db2.gz IGKDBQZCGWGLMF-NSHDSACASA-N 2 0 323.397 -0.394 50 0 DBAARP C[NH+](C)CCN1CN(CC[NH+](C)C)CN(CC[NH+](C)C)C1 ZINC000019326836 182116341 /nfs/dbraw/zinc/11/63/41/182116341.db2.gz WUAMAQYHYCLPCY-UHFFFAOYSA-N 3 0 300.495 -0.537 50 0 DBAARP CC[NH+]1CCN(CC(=O)NCCC[N@@H+]2CCC[C@@H](O)C2)CC1 ZINC000584903721 374261679 /nfs/dbraw/zinc/26/16/79/374261679.db2.gz JNHWVNFAOBVXDB-OAHLLOKOSA-N 2 0 312.458 -0.413 50 0 DBAARP C[NH+](C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)CN1CCC[N@H+](C)CC1 ZINC000223323642 376722005 /nfs/dbraw/zinc/72/20/05/376722005.db2.gz KNXKTFNGNKILPD-SLBVQIDZSA-N 2 0 310.442 -0.542 50 0 DBAARP C[N@@H+]1CCC[C@H](C(=O)NCCc2nnc3n2CC[NH2+]CC3)C1 ZINC000299765719 378051536 /nfs/dbraw/zinc/05/15/36/378051536.db2.gz CCYBXXLRIPZENO-LBPRGKRZSA-N 2 0 306.414 -0.576 50 0 DBAARP C[NH+](C)CCN1CCN(C(=O)[C@@H]2CC23CC[NH2+]CC3)CCC1=O ZINC000534672374 334320779 /nfs/dbraw/zinc/32/07/79/334320779.db2.gz JYRADIXIWSBRFN-AWEZNQCLSA-N 2 0 322.453 -0.001 50 0 DBAARP CCC[C@](C)([NH3+])C(=O)NC[C@H](C[NH3+])NC(=O)[C@@](C)([NH3+])CCC ZINC000888096946 665858891 /nfs/dbraw/zinc/85/88/91/665858891.db2.gz WXGKMVMOGXTQLV-CQDKDKBSSA-N 3 0 315.462 -0.419 50 0 DBAARP C[C@H](CNS(=O)(=O)C1CC1)[NH2+]CC1(O)CC[NH+](C)CC1 ZINC000821344942 805179969 /nfs/dbraw/zinc/17/99/69/805179969.db2.gz ITUPOXYYGGAZSI-LLVKDONJSA-N 2 0 305.444 -0.497 50 0 DBAARP C[N@@H+]1CCCN(CC(=O)NCCC[NH+]2CCC[C@@H](O)C2)CC1 ZINC000828627414 805379010 /nfs/dbraw/zinc/37/90/10/805379010.db2.gz QWMCDWBEHDNQGF-OAHLLOKOSA-N 2 0 312.458 -0.413 50 0 DBAARP CC(C)C[N@@H+]1CCN(CC(=O)N2CC[NH2+]CC2)C[C@H]1CCO ZINC001529099685 1014516559 /nfs/dbraw/zinc/51/65/59/1014516559.db2.gz DUTDRHPBOGLATQ-OAHLLOKOSA-N 2 0 312.458 -0.557 50 0 DBAARP COC[C@@H]([NH3+])C(=O)NCc1cc2n(n1)CC[N@H+](CC(C)C)C2 ZINC000082148536 192362056 /nfs/dbraw/zinc/36/20/56/192362056.db2.gz BBZPXZXEUVIGEO-CQSZACIVSA-N 2 0 309.414 -0.055 50 0 DBAARP CCn1cnnc1CCNC(=O)[C@H]1CC2(C[NH2+]1)CC[NH2+]CC2 ZINC000072144589 191051131 /nfs/dbraw/zinc/05/11/31/191051131.db2.gz KMWPGUOPMGZZMX-GFCCVEGCSA-N 2 0 306.414 -0.312 50 0 DBAARP COCCc1nc(CNC(=O)[C@@H]2CC3(C[NH2+]2)CC[NH2+]CC3)no1 ZINC000072156766 191059647 /nfs/dbraw/zinc/05/96/47/191059647.db2.gz RIGGGIYZXHVRCS-NSHDSACASA-N 2 0 323.397 -0.394 50 0 DBAARP Cc1cc(N2CCC([NH2+]C[C@H]3CNCCO3)CC2)nc(N)[nH+]1 ZINC000095371049 374835211 /nfs/dbraw/zinc/83/52/11/374835211.db2.gz SEQHHSUEYRIULA-CYBMUJFWSA-N 2 0 306.414 -0.086 50 0 DBAARP C[C@H](O)C[NH+]1CCC(C[NH2+]CCCS(=O)(=O)N(C)C)CC1 ZINC000069877537 299467610 /nfs/dbraw/zinc/46/76/10/299467610.db2.gz XXRNEWQJGYZLQA-ZDUSSCGKSA-N 2 0 321.487 -0.050 50 0 DBAARP NC(=O)CN1CC[N@H+](Cc2ccc(CC[NH3+])cc2)C[C@H](O)C1 ZINC000217645684 376593817 /nfs/dbraw/zinc/59/38/17/376593817.db2.gz GJLBIOCDNZIXJG-HNNXBMFYSA-N 2 0 306.410 -0.848 50 0 DBAARP Cn1c(C[NH2+]CC2(CO)CCOCC2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000244691663 256605490 /nfs/dbraw/zinc/60/54/90/256605490.db2.gz JGWGGMIVBKNXQB-TXEJJXNPSA-N 2 0 309.414 -0.102 50 0 DBAARP Cc1c[nH+]ccc1NCCNC(=O)[C@H](C)N1CCN(C)CC1 ZINC000426582910 257245804 /nfs/dbraw/zinc/24/58/04/257245804.db2.gz WCXWMNCLISVASE-AWEZNQCLSA-N 2 0 305.426 -0.024 50 0 DBAARP CCC[C@@](C)([NH3+])C(=O)N[C@@H](C[NH3+])CNC(=O)[C@@](C)([NH3+])CCC ZINC000888096947 665858658 /nfs/dbraw/zinc/85/86/58/665858658.db2.gz WXGKMVMOGXTQLV-TUKIKUTGSA-N 3 0 315.462 -0.419 50 0 DBAARP CC[NH+]1CCN(CC(=O)NCCC[NH+]2CCC(O)CC2)CC1 ZINC000823112947 805225371 /nfs/dbraw/zinc/22/53/71/805225371.db2.gz SGEDGPAZVWLLSE-UHFFFAOYSA-N 2 0 312.458 -0.413 50 0 DBAARP CN(C)S(=O)(=O)CCC[NH2+]CC1CC[NH+](CCO)CC1 ZINC000069951398 190841914 /nfs/dbraw/zinc/84/19/14/190841914.db2.gz BPKUHLPLKQWGGZ-UHFFFAOYSA-N 2 0 307.460 -0.438 50 0 DBAARP CC[N@@H+]1C[C@H](Nc2nc(N)nc3c2CC[NH2+]CC3)[C@@H](OC)C1 ZINC000072458384 191172608 /nfs/dbraw/zinc/17/26/08/191172608.db2.gz AHOLANMXXAVDIH-STQMWFEESA-N 2 0 306.414 -0.122 50 0 DBAARP [NH3+]CCCN(CCC[NH3+])CCCCN(CCC[NH3+])CCC[NH3+] ZINC000004977310 181183147 /nfs/dbraw/zinc/18/31/47/181183147.db2.gz LYBWJVKFJAIODE-UHFFFAOYSA-N 4 0 316.538 -0.234 50 0 in-man DBAARP C[NH+](C)CCN1CCN(c2cc(C3CC([NH3+])C3)nc(N)n2)CC1 ZINC000222532516 237018826 /nfs/dbraw/zinc/01/88/26/237018826.db2.gz NGORKWKDVSOCSZ-UHFFFAOYSA-N 2 0 319.457 -0.053 50 0 DBAARP C[n+]1ccc(C(=O)NCCNC(=O)c2cc[n+](C)cc2)cc1 ZINC000001870239 374244435 /nfs/dbraw/zinc/24/44/35/374244435.db2.gz XEPYSQPBZWPKKZ-UHFFFAOYSA-P 2 0 300.362 -0.505 50 0 DBAARP [NH3+]CCn1cc(C(=O)N2CCN(C[C@@H]3CCCO3)CC2)nn1 ZINC000077337584 374492497 /nfs/dbraw/zinc/49/24/97/374492497.db2.gz UYSPEWUROGIKQJ-LBPRGKRZSA-N 2 0 308.386 -0.826 50 0 DBAARP O=C(C[NH+]1CCCC1)N1CCN(CCc2cn[nH]c2)C[C@H](O)C1 ZINC000097547545 374872575 /nfs/dbraw/zinc/87/25/75/374872575.db2.gz DJFNQXBFBLCEQH-HNNXBMFYSA-N 2 0 321.425 -0.447 50 0 DBAARP O=C(NCc1ccccc1-n1cncn1)C12C[NH2+]CC1C[NH2+]C2 ZINC000096163742 374848797 /nfs/dbraw/zinc/84/87/97/374848797.db2.gz OGMNEWGUOMKPEY-UHFFFAOYSA-N 2 0 312.377 -0.308 50 0 DBAARP Cc1noc([C@@]23C[N@H+](CCCO)C[C@@H]2CCN(CCO)C3)n1 ZINC000257193184 374984346 /nfs/dbraw/zinc/98/43/46/374984346.db2.gz XPZXNVDWEGAFQM-ZFWWWQNUSA-N 2 0 310.398 -0.372 50 0 DBAARP [NH3+]CCN(Cc1ccccc1)S(=O)(=O)C[C@@H]1C[NH2+]CCO1 ZINC000630092190 381151210 /nfs/dbraw/zinc/15/12/10/381151210.db2.gz CCAQKXQVLIAARH-AWEZNQCLSA-N 2 0 313.423 -0.235 50 0 DBAARP C[n+]1cccc(C(=O)NCCNC(=O)c2ccc[n+](C)c2)c1 ZINC000002429433 382550923 /nfs/dbraw/zinc/55/09/23/382550923.db2.gz SQBKZOZYDOLSKB-UHFFFAOYSA-P 2 0 300.362 -0.505 50 0 DBAARP CCC[C@](C)([NH3+])C(=O)NC[C@@H](C[NH3+])NC(=O)[C@@](C)([NH3+])CCC ZINC000888096948 665858749 /nfs/dbraw/zinc/85/87/49/665858749.db2.gz WXGKMVMOGXTQLV-UGFHNGPFSA-N 3 0 315.462 -0.419 50 0 DBAARP C[C@@H](CNS(=O)(=O)C1CC1)[NH+]1CCC2(CC1)C[NH2+]CCO2 ZINC000426711328 670888955 /nfs/dbraw/zinc/88/89/55/670888955.db2.gz NFXQDFGOZMWEFB-LBPRGKRZSA-N 2 0 317.455 -0.089 50 0 DBAARP CC[NH+]1CCN(CC(=O)N2CCOC[C@H](C[NH+](C)C)C2)CC1 ZINC000823112921 805225240 /nfs/dbraw/zinc/22/52/40/805225240.db2.gz QENWTJAROSJPNR-OAHLLOKOSA-N 2 0 312.458 -0.340 50 0 DBAARP C[N@@H+]1CCCN(CC(=O)N2CCC([NH+]3CCOCC3)CC2)CC1 ZINC000823778410 805241511 /nfs/dbraw/zinc/24/15/11/805241511.db2.gz YORUVJKEDMEIGG-UHFFFAOYSA-N 2 0 324.469 -0.053 50 0 DBAARP [NH3+]C[C@@H]1CCc2ccccc2N1S(=O)(=O)N1CC[NH2+]CC1 ZINC000952880604 809008551 /nfs/dbraw/zinc/00/85/51/809008551.db2.gz WIWXJANGJFIQFZ-ZDUSSCGKSA-N 2 0 310.423 -0.084 50 0 DBAARP CC(C)(CNC(=O)C[NH2+]CCn1cccn1)N1CCOCC1 ZINC000069946817 374409322 /nfs/dbraw/zinc/40/93/22/374409322.db2.gz HEUXFMQPEYEJNO-UHFFFAOYSA-N 2 0 309.414 -0.300 50 0 DBAARP Cc1ncc2c(c1CNC[C@]1(O)C[NH2+]CCOC1)CC[NH2+]C2 ZINC000077469740 374722480 /nfs/dbraw/zinc/72/24/80/374722480.db2.gz FUIIWPGAGVBNIJ-MRXNPFEDSA-N 2 0 306.410 -0.524 50 0 DBAARP O=C(C[NH+]1CCCC1)N1CCN(CCc2cn[nH]c2)C[C@@H](O)C1 ZINC000097547544 374872154 /nfs/dbraw/zinc/87/21/54/374872154.db2.gz DJFNQXBFBLCEQH-OAHLLOKOSA-N 2 0 321.425 -0.447 50 0 DBAARP Cn1c(CN2CCN(CC[NH+](C)C)CC2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000243957150 377088817 /nfs/dbraw/zinc/08/88/17/377088817.db2.gz CGQFBUVCFAOZET-OKILXGFUSA-N 2 0 321.473 -0.301 50 0 DBAARP C[N@@H+]1CCC[C@@H](C(=O)NCCc2nnc3n2CC[NH2+]CC3)C1 ZINC000299765718 378051002 /nfs/dbraw/zinc/05/10/02/378051002.db2.gz CCYBXXLRIPZENO-GFCCVEGCSA-N 2 0 306.414 -0.576 50 0 DBAARP CC[NH+]1CCC(NC(=O)C[NH2+][C@@H]2CCc3ncnn3C2)CC1 ZINC000078783560 382584902 /nfs/dbraw/zinc/58/49/02/382584902.db2.gz IMSZTIWPILQAML-CYBMUJFWSA-N 2 0 306.414 -0.217 50 0 DBAARP NC(=O)C1([NH+]2CCCCC2)CCN(C(=O)[C@H]2C=CC[NH2+]2)CC1 ZINC000534658800 334314859 /nfs/dbraw/zinc/31/48/59/334314859.db2.gz KOOQRSZMFCVSNZ-CYBMUJFWSA-N 2 0 306.410 -0.153 50 0 DBAARP [NH3+]CCNCC(=O)NCC1(C[NH+]2CCOCC2)CCCCC1 ZINC000888096722 665858072 /nfs/dbraw/zinc/85/80/72/665858072.db2.gz OCFXCHLFEWKLIH-UHFFFAOYSA-N 2 0 312.458 -0.066 50 0 DBAARP C[C@H](CNS(=O)(=O)C1CC1)[NH+]1CCC2(CC1)C[NH2+]CCO2 ZINC000426711327 670888806 /nfs/dbraw/zinc/88/88/06/670888806.db2.gz NFXQDFGOZMWEFB-GFCCVEGCSA-N 2 0 317.455 -0.089 50 0 DBAARP CC[NH+]1CCN(CC(=O)N2CCOC[C@@H](C[NH+](C)C)C2)CC1 ZINC000823112919 805225351 /nfs/dbraw/zinc/22/53/51/805225351.db2.gz QENWTJAROSJPNR-HNNXBMFYSA-N 2 0 312.458 -0.340 50 0 DBAARP C[N@H+](C[C@@H](O)CN1CCCC[C@@H]1CNC(=O)CC[NH3+])C1CC1 ZINC000952876557 809008459 /nfs/dbraw/zinc/00/84/59/809008459.db2.gz BABHPHWXDKUHNZ-HUUCEWRRSA-N 2 0 312.458 -0.239 50 0 DBAARP [NH3+][C@@H](CO)C(=O)NCc1cc2n(n1)CC[N@@H+](C1CCCCC1)C2 ZINC000082107721 192356024 /nfs/dbraw/zinc/35/60/24/192356024.db2.gz DWTIOTWWHBIALN-HNNXBMFYSA-N 2 0 321.425 -0.033 50 0 DBAARP O=C(NCCOCCO)[C@@]12C[NH2+]C[C@@H]1C[N@@H+](C1CCCC1)C2 ZINC000065395862 374649314 /nfs/dbraw/zinc/64/93/14/374649314.db2.gz REUOQLMTAVQGET-CZUORRHYSA-N 2 0 311.426 -0.425 50 0 DBAARP O=C(c1cn(C[C@@H]2CCC[NH2+]C2)nn1)N1C[C@H]2CC[C@@H](C1)[NH2+]2 ZINC000067515559 374663267 /nfs/dbraw/zinc/66/32/67/374663267.db2.gz BBQXFRGDIVOWFQ-UPJWGTAASA-N 2 0 304.398 -0.146 50 0 DBAARP C[NH+]1CCC(N2CCN(C(=O)c3cn[nH]c3)C[C@H](O)C2)CC1 ZINC000097776191 374877122 /nfs/dbraw/zinc/87/71/22/374877122.db2.gz LUGAFKWUMCJXEQ-CQSZACIVSA-N 2 0 307.398 -0.377 50 0 DBAARP C[NH+](C)CCCn1ccnc1C1CCN(C(=O)[C@@H]([NH3+])CO)CC1 ZINC000095354192 374835239 /nfs/dbraw/zinc/83/52/39/374835239.db2.gz LSEPOVSAJAJCSB-AWEZNQCLSA-N 2 0 323.441 -0.140 50 0 DBAARP CC[NH+]1CCN(CC(=O)N2CCC(O)(C[NH+](C)C)CC2)CC1 ZINC000584890418 382344919 /nfs/dbraw/zinc/34/49/19/382344919.db2.gz XFTJBKQYJLFUDB-UHFFFAOYSA-N 2 0 312.458 -0.461 50 0 DBAARP CN(CC(=O)N[C@@H](Cc1ccccc1)C(N)=O)C1CC[NH2+]CC1 ZINC000584896976 382346044 /nfs/dbraw/zinc/34/60/44/382346044.db2.gz DLUUQPUYFFIJMT-HNNXBMFYSA-N 2 0 318.421 -0.117 50 0 DBAARP CCC[C@@](C)([NH3+])C(=O)N[C@H](C[NH3+])CNC(=O)[C@@](C)([NH3+])CCC ZINC000888096942 665858760 /nfs/dbraw/zinc/85/87/60/665858760.db2.gz WXGKMVMOGXTQLV-BYCMXARLSA-N 3 0 315.462 -0.419 50 0 DBAARP Cc1nonc1OCCNC(=O)[C@H]1CC2(C[N@H+]1C)CC[NH2+]CC2 ZINC000072472956 191175509 /nfs/dbraw/zinc/17/55/09/191175509.db2.gz NIFAFMPGXREKGR-GFCCVEGCSA-N 2 0 323.397 -0.053 50 0 DBAARP Cc1ncc2c(c1CNC[C@@]1(O)C[NH2+]CCOC1)CC[NH2+]C2 ZINC000077469741 374722026 /nfs/dbraw/zinc/72/20/26/374722026.db2.gz FUIIWPGAGVBNIJ-INIZCTEOSA-N 2 0 306.410 -0.524 50 0 DBAARP CCc1c(C)nn(CCNC(=O)C23C[NH2+]CC2C[NH2+]C3)c1C ZINC000096164997 374848616 /nfs/dbraw/zinc/84/86/16/374848616.db2.gz WJXSWRVROPADPL-UHFFFAOYSA-N 2 0 305.426 -0.012 50 0 DBAARP C[C@H](O)C[NH+](CCN1CC[NH+](C[C@H](C)O)CC1)C[C@H](C)O ZINC000000393842 379655060 /nfs/dbraw/zinc/65/50/60/379655060.db2.gz CVGZYBYVLMNLGK-KKUMJFAQSA-N 2 0 303.447 -0.952 50 0 DBAARP C[C@H](O)C[NH+]1CCC(C[N@H+](C)CCCS(N)(=O)=O)CC1 ZINC000075603086 290084273 /nfs/dbraw/zinc/08/42/73/290084273.db2.gz DSZFDNIZAQWHSQ-LBPRGKRZSA-N 2 0 307.460 -0.310 50 0 DBAARP CN(CC(=O)N1CC[NH+](C2CCOCC2)CC1)C1CC[NH2+]CC1 ZINC000823666874 805236967 /nfs/dbraw/zinc/23/69/67/805236967.db2.gz QNRPGPBYUNFFPY-UHFFFAOYSA-N 2 0 324.469 -0.007 50 0 DBAARP C[N@@H+]1CCCN(CC(=O)N[C@H]2COC[C@@H]2[NH+]2CCCC2)CC1 ZINC000823778361 805240799 /nfs/dbraw/zinc/24/07/99/805240799.db2.gz LGQDPYYKDRWWHU-GJZGRUSLSA-N 2 0 310.442 -0.397 50 0 DBAARP Cc1nonc1OCCNC(=O)[C@@H]1CC2(C[N@H+]1C)CC[NH2+]CC2 ZINC000072472955 191175809 /nfs/dbraw/zinc/17/58/09/191175809.db2.gz NIFAFMPGXREKGR-LBPRGKRZSA-N 2 0 323.397 -0.053 50 0 DBAARP COCCn1c(CN2CC[NH+](C)CC2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000244858486 377098368 /nfs/dbraw/zinc/09/83/68/377098368.db2.gz VMCFIZDXTRCADP-BETUJISGSA-N 2 0 308.430 -0.123 50 0 DBAARP CNC(=O)NC(=O)[C@@H](C)[NH2+]CC1CC[NH+](CCOC)CC1 ZINC000089448413 332069452 /nfs/dbraw/zinc/06/94/52/332069452.db2.gz LBNYPDJOILHRMU-LLVKDONJSA-N 2 0 300.403 -0.222 50 0 DBAARP