smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCN(C)c1cnn([C@@H]2CCC[N@H+](Cc3nnc(-c4ccco4)o3)C2)c(=O)c1 ZINC000583621950 560777340 /nfs/dbraw/zinc/77/73/40/560777340.db2.gz YBADBRCCGOBNME-OAHLLOKOSA-N 1 2 414.466 1.806 10 0 HDAELO COCCN(C)c1cnn([C@@H]2CCC[N@@H+](Cc3nnc(-c4ccco4)o3)C2)c(=O)c1 ZINC000583621950 560777342 /nfs/dbraw/zinc/77/73/42/560777342.db2.gz YBADBRCCGOBNME-OAHLLOKOSA-N 1 2 414.466 1.806 10 0 HDAELO COCCN(C)c1cnn([C@H]2CCC[N@H+](Cc3nnc(C4CCC4)n3C)C2)c(=O)c1 ZINC000583621891 560777212 /nfs/dbraw/zinc/77/72/12/560777212.db2.gz LGTXKJLVJSSFBL-KRWDZBQOSA-N 1 2 415.542 1.559 10 0 HDAELO COCCN(C)c1cnn([C@H]2CCC[N@@H+](Cc3nnc(C4CCC4)n3C)C2)c(=O)c1 ZINC000583621891 560777213 /nfs/dbraw/zinc/77/72/13/560777213.db2.gz LGTXKJLVJSSFBL-KRWDZBQOSA-N 1 2 415.542 1.559 10 0 HDAELO Cn1c2nc(NCCCn3cc[nH+]c3)n(CC(=O)c3ccccc3)c2c(=O)[nH]c1=O ZINC000170624336 569249388 /nfs/dbraw/zinc/24/93/88/569249388.db2.gz WAZGROZBMDSZKT-UHFFFAOYSA-N 1 2 407.434 1.005 10 0 HDAELO CCOC(=O)N1CCC(Nc2nc(Cl)nc(NCC[NH+]3CCOCC3)n2)CC1 ZINC000020167833 558343074 /nfs/dbraw/zinc/34/30/74/558343074.db2.gz JWMCKPVKGHMCQL-UHFFFAOYSA-N 1 2 413.910 1.302 10 0 HDAELO COc1cccc(S(=O)(=O)N2CCC[N@@H+]([C@@H]3CCN(CC4CC4)C3=O)CC2)c1 ZINC000097088224 558991238 /nfs/dbraw/zinc/99/12/38/558991238.db2.gz KSVXPFROMIJVDM-LJQANCHMSA-N 1 2 407.536 1.403 10 0 HDAELO COc1cccc(S(=O)(=O)N2CCC[N@H+]([C@@H]3CCN(CC4CC4)C3=O)CC2)c1 ZINC000097088224 558991240 /nfs/dbraw/zinc/99/12/40/558991240.db2.gz KSVXPFROMIJVDM-LJQANCHMSA-N 1 2 407.536 1.403 10 0 HDAELO COc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)N(C)CCc2cnn(C)c2)cc1C ZINC000011874564 559264640 /nfs/dbraw/zinc/26/46/40/559264640.db2.gz PSCRMGHTPQQQCG-LJQANCHMSA-N 1 2 413.522 1.129 10 0 HDAELO COc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)N(C)CCc2cnn(C)c2)cc1C ZINC000011874564 559264642 /nfs/dbraw/zinc/26/46/42/559264642.db2.gz PSCRMGHTPQQQCG-LJQANCHMSA-N 1 2 413.522 1.129 10 0 HDAELO COc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)N(C)CCc2cnn(C)c2)cc1C ZINC000011874563 559264661 /nfs/dbraw/zinc/26/46/61/559264661.db2.gz PSCRMGHTPQQQCG-IBGZPJMESA-N 1 2 413.522 1.129 10 0 HDAELO COc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)N(C)CCc2cnn(C)c2)cc1C ZINC000011874563 559264662 /nfs/dbraw/zinc/26/46/62/559264662.db2.gz PSCRMGHTPQQQCG-IBGZPJMESA-N 1 2 413.522 1.129 10 0 HDAELO Cc1ccc(S(=O)(=O)Cc2noc([C@@H]3C[C@@H](O)CN3Cc3[nH]cc[nH+]3)n2)cc1 ZINC000015674585 291198904 /nfs/dbraw/zinc/19/89/04/291198904.db2.gz QHNORXYKOHXOJV-HIFRSBDPSA-N 1 2 403.464 1.383 10 0 HDAELO CCOc1ccccc1C[N@@H+]1CCNC(=O)[C@H]1CC(=O)NCc1csc(C)n1 ZINC000020600658 521482607 /nfs/dbraw/zinc/48/26/07/521482607.db2.gz OODNZHXYNHBQJF-QGZVFWFLSA-N 1 2 402.520 1.857 10 0 HDAELO CCOc1ccccc1C[N@H+]1CCNC(=O)[C@H]1CC(=O)NCc1csc(C)n1 ZINC000020600658 521482611 /nfs/dbraw/zinc/48/26/11/521482611.db2.gz OODNZHXYNHBQJF-QGZVFWFLSA-N 1 2 402.520 1.857 10 0 HDAELO Cc1cc(NC(=O)[C@H](C)[N@@H+]2CCC[C@H](c3n[nH]cc3C(=O)N3CCOCC3)C2)on1 ZINC000328602975 569416724 /nfs/dbraw/zinc/41/67/24/569416724.db2.gz DNVGPUYFELMBTK-GJZGRUSLSA-N 1 2 416.482 1.385 10 0 HDAELO Cc1cc(NC(=O)[C@H](C)[N@H+]2CCC[C@H](c3n[nH]cc3C(=O)N3CCOCC3)C2)on1 ZINC000328602975 569416726 /nfs/dbraw/zinc/41/67/26/569416726.db2.gz DNVGPUYFELMBTK-GJZGRUSLSA-N 1 2 416.482 1.385 10 0 HDAELO O=C(c1c[nH]nc1[C@H]1CCC[N@H+](Cc2nc(-c3ccoc3)no2)C1)N1CCOCC1 ZINC000328607570 569419163 /nfs/dbraw/zinc/41/91/63/569419163.db2.gz WMLYRAMVEUVUIQ-AWEZNQCLSA-N 1 2 412.450 1.905 10 0 HDAELO O=C(c1c[nH]nc1[C@H]1CCC[N@@H+](Cc2nc(-c3ccoc3)no2)C1)N1CCOCC1 ZINC000328607570 569419164 /nfs/dbraw/zinc/41/91/64/569419164.db2.gz WMLYRAMVEUVUIQ-AWEZNQCLSA-N 1 2 412.450 1.905 10 0 HDAELO COc1ccccc1N1CCN(c2[nH+]cccc2CNC(=O)[C@@H]2CCC(=O)N2)CC1 ZINC000012430155 537072444 /nfs/dbraw/zinc/07/24/44/537072444.db2.gz YCWOSENFIVJORY-KRWDZBQOSA-N 1 2 409.490 1.312 10 0 HDAELO C[C@H](C(=O)N1CCN(C2=[NH+]CC(C)(C)S2)CC1)N1C(=O)c2ccccc2C1=O ZINC000000823418 557092854 /nfs/dbraw/zinc/09/28/54/557092854.db2.gz SGYWNESXRLGADL-CYBMUJFWSA-N 1 2 400.504 1.697 10 0 HDAELO O=C(NCc1ccc[nH+]c1N1CCOCC1)c1nc(N2CCOCC2)ncc1Cl ZINC000044479204 526772216 /nfs/dbraw/zinc/77/22/16/526772216.db2.gz CEWWQYFRMYCEJN-UHFFFAOYSA-N 1 2 418.885 1.128 10 0 HDAELO Cc1ccc(N2N=C(C(=O)N3CCC[N@@H+](C)CC3)S(=O)(=O)c3cccnc32)cc1 ZINC000065183437 558653585 /nfs/dbraw/zinc/65/35/85/558653585.db2.gz ADKGLTUUWVEISA-UHFFFAOYSA-N 1 2 413.503 1.793 10 0 HDAELO Cc1ccc(N2N=C(C(=O)N3CCC[N@H+](C)CC3)S(=O)(=O)c3cccnc32)cc1 ZINC000065183437 558653587 /nfs/dbraw/zinc/65/35/87/558653587.db2.gz ADKGLTUUWVEISA-UHFFFAOYSA-N 1 2 413.503 1.793 10 0 HDAELO CC(=O)NCC(=O)N1CC[C@@]2(C1)[NH2+]Cc1ccccc1NC2=NCc1ccccc1 ZINC000065265846 558740501 /nfs/dbraw/zinc/74/05/01/558740501.db2.gz IYADMOKOTLIOBX-QHCPKHFHSA-N 1 2 405.502 1.717 10 0 HDAELO COCCN1C(=O)C[C@@H](CNc2nc(N(C)C)nc(C)[nH+]2)[C@@H]1c1cnn(C(C)C)c1 ZINC000328602158 571307390 /nfs/dbraw/zinc/30/73/90/571307390.db2.gz ANNRBUWNLHUMRO-MAUKXSAKSA-N 1 2 416.530 1.672 10 0 HDAELO COCCN1C(=O)C[C@@H](CNc2nc(C)[nH+]c(N(C)C)n2)[C@@H]1c1cnn(C(C)C)c1 ZINC000328602158 571307391 /nfs/dbraw/zinc/30/73/91/571307391.db2.gz ANNRBUWNLHUMRO-MAUKXSAKSA-N 1 2 416.530 1.672 10 0 HDAELO O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)c3cccs3)C[N@@H+]21)Nc1ccccc1 ZINC000015708057 291199423 /nfs/dbraw/zinc/19/94/23/291199423.db2.gz JTSDINXFYGPKMR-BBWFWOEESA-N 1 2 412.515 1.838 10 0 HDAELO O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)c3cccs3)C[N@H+]21)Nc1ccccc1 ZINC000015708057 291199427 /nfs/dbraw/zinc/19/94/27/291199427.db2.gz JTSDINXFYGPKMR-BBWFWOEESA-N 1 2 412.515 1.838 10 0 HDAELO Cc1cc2c(cc1S(=O)(=O)N1CC[NH+](Cc3ccccc3)CC1)OCC(=O)N2 ZINC000020491677 560717361 /nfs/dbraw/zinc/71/73/61/560717361.db2.gz CTMRIKKBPTWIAL-UHFFFAOYSA-N 1 2 401.488 1.832 10 0 HDAELO Cn1nc(C(=O)N2CCN(c3cccc[nH+]3)CC2)c2c1-c1ccccc1S(=O)(=O)C2 ZINC000009405566 132339328 /nfs/dbraw/zinc/33/93/28/132339328.db2.gz AMJXUVLYLFTMIK-UHFFFAOYSA-N 1 2 423.498 1.732 10 0 HDAELO C[C@@H](C(=O)N1CCN(C2=[NH+]CC(C)(C)S2)CC1)N1C(=O)c2ccccc2C1=O ZINC000000823417 557092912 /nfs/dbraw/zinc/09/29/12/557092912.db2.gz SGYWNESXRLGADL-ZDUSSCGKSA-N 1 2 400.504 1.697 10 0 HDAELO COc1cccc(S(=O)(=O)N2CCC[N@@H+]([C@H]3CCN(CC4CC4)C3=O)CC2)c1 ZINC000252585744 569294585 /nfs/dbraw/zinc/29/45/85/569294585.db2.gz KSVXPFROMIJVDM-IBGZPJMESA-N 1 2 407.536 1.403 10 0 HDAELO COc1cccc(S(=O)(=O)N2CCC[N@H+]([C@H]3CCN(CC4CC4)C3=O)CC2)c1 ZINC000252585744 569294587 /nfs/dbraw/zinc/29/45/87/569294587.db2.gz KSVXPFROMIJVDM-IBGZPJMESA-N 1 2 407.536 1.403 10 0 HDAELO O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)c3ccco3)C[N@@H+]21)N1CCc2ccccc21 ZINC000012530399 291200465 /nfs/dbraw/zinc/20/04/65/291200465.db2.gz AQPUBKFLOWTZEO-SCTDSRPQSA-N 1 2 422.485 1.320 10 0 biogenic HDAELO O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)c3ccco3)C[N@H+]21)N1CCc2ccccc21 ZINC000012530399 291200467 /nfs/dbraw/zinc/20/04/67/291200467.db2.gz AQPUBKFLOWTZEO-SCTDSRPQSA-N 1 2 422.485 1.320 10 0 biogenic HDAELO O=C(c1nc2ccccn2c1CN1CC[NH+](Cc2cccnc2)CC1)N1CCOCC1 ZINC000067833341 558993534 /nfs/dbraw/zinc/99/35/34/558993534.db2.gz VTVRYNLNGLYOIU-UHFFFAOYSA-N 1 2 420.517 1.520 10 0 HDAELO COCCN(C)c1cnn([C@H]2CCC[N@H+](Cc3nnc(-c4ccco4)o3)C2)c(=O)c1 ZINC000583621949 560777304 /nfs/dbraw/zinc/77/73/04/560777304.db2.gz YBADBRCCGOBNME-HNNXBMFYSA-N 1 2 414.466 1.806 10 0 HDAELO COCCN(C)c1cnn([C@H]2CCC[N@@H+](Cc3nnc(-c4ccco4)o3)C2)c(=O)c1 ZINC000583621949 560777306 /nfs/dbraw/zinc/77/73/06/560777306.db2.gz YBADBRCCGOBNME-HNNXBMFYSA-N 1 2 414.466 1.806 10 0 HDAELO O=c1cc(N2CCC(O)CC2)cnn1[C@H]1CCC[N@H+](Cc2nc3c(s2)CCC3)C1 ZINC000328606931 569418725 /nfs/dbraw/zinc/41/87/25/569418725.db2.gz UAQWZMGRGRTCEU-HNNXBMFYSA-N 1 2 415.563 1.987 10 0 HDAELO O=c1cc(N2CCC(O)CC2)cnn1[C@H]1CCC[N@@H+](Cc2nc3c(s2)CCC3)C1 ZINC000328606931 569418727 /nfs/dbraw/zinc/41/87/27/569418727.db2.gz UAQWZMGRGRTCEU-HNNXBMFYSA-N 1 2 415.563 1.987 10 0 HDAELO COc1ccccc1N1CCN(c2[nH+]cccc2CNC(=O)[C@H]2CCC(=O)N2)CC1 ZINC000012430156 537071813 /nfs/dbraw/zinc/07/18/13/537071813.db2.gz YCWOSENFIVJORY-QGZVFWFLSA-N 1 2 409.490 1.312 10 0 HDAELO Cc1cc(NC(=O)[C@@H](C)[N@@H+]2CCC[C@H](c3n[nH]cc3C(=O)N3CCOCC3)C2)on1 ZINC000328602974 569416787 /nfs/dbraw/zinc/41/67/87/569416787.db2.gz DNVGPUYFELMBTK-CABCVRRESA-N 1 2 416.482 1.385 10 0 HDAELO Cc1cc(NC(=O)[C@@H](C)[N@H+]2CCC[C@H](c3n[nH]cc3C(=O)N3CCOCC3)C2)on1 ZINC000328602974 569416788 /nfs/dbraw/zinc/41/67/88/569416788.db2.gz DNVGPUYFELMBTK-CABCVRRESA-N 1 2 416.482 1.385 10 0 HDAELO Cc1cc(NC(=O)[C@H](C)[N@@H+]2CCC[C@@H](c3n[nH]cc3C(=O)N3CCOCC3)C2)on1 ZINC000328602977 569416803 /nfs/dbraw/zinc/41/68/03/569416803.db2.gz DNVGPUYFELMBTK-LSDHHAIUSA-N 1 2 416.482 1.385 10 0 HDAELO Cc1cc(NC(=O)[C@H](C)[N@H+]2CCC[C@@H](c3n[nH]cc3C(=O)N3CCOCC3)C2)on1 ZINC000328602977 569416804 /nfs/dbraw/zinc/41/68/04/569416804.db2.gz DNVGPUYFELMBTK-LSDHHAIUSA-N 1 2 416.482 1.385 10 0 HDAELO COc1ccc(C2=NC3(CC[NH+](CC(=O)NCc4ccc(F)cc4)CC3)NC2=O)cc1 ZINC000009526777 571265920 /nfs/dbraw/zinc/26/59/20/571265920.db2.gz IPTOQAVATICCMO-UHFFFAOYSA-N 1 2 424.476 1.862 10 0 HDAELO CC(=O)OCC[NH+]1CCN(C(=O)CCCOc2ccc3oc(=O)cc(C)c3c2)CC1 ZINC000048533904 569358467 /nfs/dbraw/zinc/35/84/67/569358467.db2.gz PUHZFZRISLJMMW-UHFFFAOYSA-N 1 2 416.474 1.968 10 0 HDAELO Cn1c2nnc(CCC(=O)N3CCN(c4cccc[nH+]4)CC3)n2c2ccccc2c1=O ZINC000006803118 132317785 /nfs/dbraw/zinc/31/77/85/132317785.db2.gz QIRHYWPAHBXIPK-UHFFFAOYSA-N 1 2 417.473 1.258 10 0 HDAELO Cc1cc(NC(=O)[C@@H](C)[N@@H+]2CCC[C@@H](c3n[nH]cc3C(=O)N3CCOCC3)C2)on1 ZINC000328602976 569416747 /nfs/dbraw/zinc/41/67/47/569416747.db2.gz DNVGPUYFELMBTK-HUUCEWRRSA-N 1 2 416.482 1.385 10 0 HDAELO Cc1cc(NC(=O)[C@@H](C)[N@H+]2CCC[C@@H](c3n[nH]cc3C(=O)N3CCOCC3)C2)on1 ZINC000328602976 569416750 /nfs/dbraw/zinc/41/67/50/569416750.db2.gz DNVGPUYFELMBTK-HUUCEWRRSA-N 1 2 416.482 1.385 10 0 HDAELO COC1(c2nc(Cc3ccccc3)no2)CC[NH+](CC(=O)Nc2cc(C)on2)CC1 ZINC000578557701 571307316 /nfs/dbraw/zinc/30/73/16/571307316.db2.gz IXUSDPYWFKZLAW-UHFFFAOYSA-N 1 2 411.462 2.533 10 0 HDAELO CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CC[NH+](C)CC3)cc21 ZINC000040450302 521156134 /nfs/dbraw/zinc/15/61/34/521156134.db2.gz CUDLPLIWOIQTNU-UHFFFAOYSA-N 1 2 416.341 1.684 10 0 HDAELO O=C(c1c[nH]nc1[C@@H]1CCC[N@H+](Cc2nc(-c3ccoc3)no2)C1)N1CCOCC1 ZINC000328607571 569419074 /nfs/dbraw/zinc/41/90/74/569419074.db2.gz WMLYRAMVEUVUIQ-CQSZACIVSA-N 1 2 412.450 1.905 10 0 HDAELO O=C(c1c[nH]nc1[C@@H]1CCC[N@@H+](Cc2nc(-c3ccoc3)no2)C1)N1CCOCC1 ZINC000328607571 569419076 /nfs/dbraw/zinc/41/90/76/569419076.db2.gz WMLYRAMVEUVUIQ-CQSZACIVSA-N 1 2 412.450 1.905 10 0 HDAELO CCOc1ccccc1C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)NCc1csc(C)n1 ZINC000020600657 521483438 /nfs/dbraw/zinc/48/34/38/521483438.db2.gz OODNZHXYNHBQJF-KRWDZBQOSA-N 1 2 402.520 1.857 10 0 HDAELO CCOc1ccccc1C[N@H+]1CCNC(=O)[C@@H]1CC(=O)NCc1csc(C)n1 ZINC000020600657 521483444 /nfs/dbraw/zinc/48/34/44/521483444.db2.gz OODNZHXYNHBQJF-KRWDZBQOSA-N 1 2 402.520 1.857 10 0 HDAELO Cc1cccc2ncnc(NC[C@@H]3CCn4ncc(C(=O)N5CC[NH+](C)CC5)c4C3)c12 ZINC000328607739 571308844 /nfs/dbraw/zinc/30/88/44/571308844.db2.gz WWFCELBJYYKSTN-QGZVFWFLSA-N 1 2 419.533 2.197 10 0 HDAELO Cc1cccc2ncnc(NC[C@H]3CCn4ncc(C(=O)N5CC[NH+](C)CC5)c4C3)c12 ZINC000328607738 571308859 /nfs/dbraw/zinc/30/88/59/571308859.db2.gz WWFCELBJYYKSTN-KRWDZBQOSA-N 1 2 419.533 2.197 10 0 HDAELO Cc1[nH+]c2n(c1CN1CCN(C(=O)c3cnc4sccn4c3=O)CC1)CCCC2 ZINC000095456607 568618140 /nfs/dbraw/zinc/61/81/40/568618140.db2.gz OOTXJVBUZXCSDN-UHFFFAOYSA-N 1 2 412.519 1.555 10 0 HDAELO CC(=O)NCC(=O)N1CC[C@]2(C1)[NH2+]Cc1ccccc1NC2=NCc1ccccc1 ZINC000065265845 558740498 /nfs/dbraw/zinc/74/04/98/558740498.db2.gz IYADMOKOTLIOBX-HSZRJFAPSA-N 1 2 405.502 1.717 10 0 HDAELO Cc1cc(C)c2c(n1)SCCN2C(=O)NCCC(=O)NCC[NH+]1CCOCC1 ZINC000064816888 558966310 /nfs/dbraw/zinc/96/63/10/558966310.db2.gz WUZOSRQRTRMEMU-UHFFFAOYSA-N 1 2 407.540 1.159 10 0 HDAELO O=C(NC[C@H]1OC[C@@H]([NH+](Cc2ccccn2)Cc2ccccn2)[C@@H]1O)C1CCCC1 ZINC000077263611 291199872 /nfs/dbraw/zinc/19/98/72/291199872.db2.gz JSAIGOYAYZTSCG-VSKRKVRLSA-N 1 2 410.518 1.914 10 0 HDAELO O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)c3ccco3)C[N@@H+]21)NCc1ccccc1 ZINC000012530464 291199494 /nfs/dbraw/zinc/19/94/94/291199494.db2.gz VAAZKFYZOCFJTP-KSZLIROESA-N 1 2 410.474 1.047 10 0 HDAELO O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)c3ccco3)C[N@H+]21)NCc1ccccc1 ZINC000012530464 291199496 /nfs/dbraw/zinc/19/94/96/291199496.db2.gz VAAZKFYZOCFJTP-KSZLIROESA-N 1 2 410.474 1.047 10 0 HDAELO COCCN(C)c1cnn([C@@H]2CCC[N@H+](Cc3nnc(C4CCC4)n3C)C2)c(=O)c1 ZINC000583621892 560777204 /nfs/dbraw/zinc/77/72/04/560777204.db2.gz LGTXKJLVJSSFBL-QGZVFWFLSA-N 1 2 415.542 1.559 10 0 HDAELO COCCN(C)c1cnn([C@@H]2CCC[N@@H+](Cc3nnc(C4CCC4)n3C)C2)c(=O)c1 ZINC000583621892 560777205 /nfs/dbraw/zinc/77/72/05/560777205.db2.gz LGTXKJLVJSSFBL-QGZVFWFLSA-N 1 2 415.542 1.559 10 0 HDAELO Cn1c2nc(-n3cc[nH+]c3)n(Cc3cccc(Br)c3)c2c(=O)n(C)c1=O ZINC000020427993 558362520 /nfs/dbraw/zinc/36/25/20/558362520.db2.gz SMLPECZMVXDTOZ-UHFFFAOYSA-N 1 2 415.251 1.430 10 0 HDAELO O=C(COc1ccccc1)N1CC[C@H]2CC(=O)N(CC[NH+]3CCOCC3)CC[C@H]2C1 ZINC000015672922 291201194 /nfs/dbraw/zinc/20/11/94/291201194.db2.gz CTIXJDMXQKMICG-PMACEKPBSA-N 1 2 415.534 1.485 10 0 HDAELO Cc1ccc2c(c1)CC[C@@H]2[NH+]1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1 ZINC000097102187 558994271 /nfs/dbraw/zinc/99/42/71/558994271.db2.gz KZBFHGLAQPZBLY-SFHVURJKSA-N 1 2 402.520 1.426 10 0 HDAELO O=c1cc(N2CCC(O)CC2)cnn1[C@@H]1CCC[N@H+](Cc2nc3c(s2)CCC3)C1 ZINC000328606932 569418668 /nfs/dbraw/zinc/41/86/68/569418668.db2.gz UAQWZMGRGRTCEU-OAHLLOKOSA-N 1 2 415.563 1.987 10 0 HDAELO O=c1cc(N2CCC(O)CC2)cnn1[C@@H]1CCC[N@@H+](Cc2nc3c(s2)CCC3)C1 ZINC000328606932 569418670 /nfs/dbraw/zinc/41/86/70/569418670.db2.gz UAQWZMGRGRTCEU-OAHLLOKOSA-N 1 2 415.563 1.987 10 0 HDAELO Cc1ccc2c(c1)CC[C@H]2[NH+]1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1 ZINC000097102189 558994268 /nfs/dbraw/zinc/99/42/68/558994268.db2.gz KZBFHGLAQPZBLY-GOSISDBHSA-N 1 2 402.520 1.426 10 0 HDAELO