smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1CC[NH+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCN2CCOCC2)CC1 ZINC000000808465 557086813 /nfs/dbraw/zinc/08/68/13/557086813.db2.gz YELNRVHIBSNVLP-UHFFFAOYSA-N 1 2 404.515 -0.002 50 0 HBAALO C[C@H]1CCC[N@@H+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCN2CCOCC2)C1 ZINC000002360368 569386483 /nfs/dbraw/zinc/38/64/83/569386483.db2.gz WPIASLLTXYOBQF-HNNXBMFYSA-N 1 2 404.515 -0.002 50 0 HBAALO C[C@H]1CCC[N@H+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCN2CCOCC2)C1 ZINC000002360368 569386481 /nfs/dbraw/zinc/38/64/81/569386481.db2.gz WPIASLLTXYOBQF-HNNXBMFYSA-N 1 2 404.515 -0.002 50 0 HBAALO C[C@@H]1CCC[N@@H+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCN2CCOCC2)C1 ZINC000002360371 569386383 /nfs/dbraw/zinc/38/63/83/569386383.db2.gz WPIASLLTXYOBQF-OAHLLOKOSA-N 1 2 404.515 -0.002 50 0 HBAALO C[C@@H]1CCC[N@H+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCN2CCOCC2)C1 ZINC000002360371 569386382 /nfs/dbraw/zinc/38/63/82/569386382.db2.gz WPIASLLTXYOBQF-OAHLLOKOSA-N 1 2 404.515 -0.002 50 0 HBAALO Cn1c2nc(Cl)n(CC(=O)N3CCN(c4cccc[nH+]4)CC3)c2c(=O)n(C)c1=O ZINC000008069161 132327216 /nfs/dbraw/zinc/32/72/16/132327216.db2.gz XBTMXIRQXHCCFP-UHFFFAOYSA-N 1 2 417.857 -0.169 50 0 HBAALO O=C(NCCCn1cc[nH+]c1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccccc1 ZINC000009489529 571262600 /nfs/dbraw/zinc/26/26/00/571262600.db2.gz CASBPRLIMJFMQZ-MRXNPFEDSA-N 1 2 421.479 -0.447 50 0 HBAALO O=C(NCCCn1cc[nH+]c1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccccc1 ZINC000009489530 571262674 /nfs/dbraw/zinc/26/26/74/571262674.db2.gz CASBPRLIMJFMQZ-INIZCTEOSA-N 1 2 421.479 -0.447 50 0 HBAALO C[C@@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)[NH+]1CCC(NS(C)(=O)=O)CC1 ZINC000010043172 571294395 /nfs/dbraw/zinc/29/43/95/571294395.db2.gz CUTUMZAYTFZXOY-NSHDSACASA-N 1 2 404.514 -0.325 50 0 HBAALO C[C@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)[NH+]1CCC(NS(C)(=O)=O)CC1 ZINC000010043173 571294455 /nfs/dbraw/zinc/29/44/55/571294455.db2.gz CUTUMZAYTFZXOY-LLVKDONJSA-N 1 2 404.514 -0.325 50 0 HBAALO O=C(NCCN1CCOCC1)C(=O)NCC[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000011901155 132351764 /nfs/dbraw/zinc/35/17/64/132351764.db2.gz STCRSZKCMQXRFO-UHFFFAOYSA-N 1 2 407.490 -0.488 50 0 HBAALO O=C(NCCN1CCOCC1)C(=O)NCC[NH+]1CCN(c2ccccc2F)CC1 ZINC000011901413 132351821 /nfs/dbraw/zinc/35/18/21/132351821.db2.gz ZLIIGBUWQRKJFM-UHFFFAOYSA-N 1 2 407.490 -0.488 50 0 HBAALO Cn1c2nc3n(c2c(=O)n(CC[NH+]2CCOCC2)c1=O)CCN3Cc1ccco1 ZINC000012422030 568721191 /nfs/dbraw/zinc/72/11/91/568721191.db2.gz RDICBVAQOKVOQY-UHFFFAOYSA-N 1 2 400.439 -0.158 50 0 HBAALO COc1cccc(CN2CCNC(=O)[C@@H]2CC(=O)NCC[NH+]2CCOCC2)c1OC ZINC000012466861 558420730 /nfs/dbraw/zinc/42/07/30/558420730.db2.gz UCVREDJAEMWAMN-KRWDZBQOSA-N 1 2 420.510 -0.157 50 0 HBAALO COc1cccc(CN2CCNC(=O)[C@H]2CC(=O)NCC[NH+]2CCOCC2)c1OC ZINC000012466865 558420762 /nfs/dbraw/zinc/42/07/62/558420762.db2.gz UCVREDJAEMWAMN-QGZVFWFLSA-N 1 2 420.510 -0.157 50 0 HBAALO CCOc1ccccc1C[N@H+]1CCNC(=O)[C@@H]1CC(=O)NCCN1CCNC1=O ZINC000012473559 568838442 /nfs/dbraw/zinc/83/84/42/568838442.db2.gz IXVXJKPMZZXFBE-INIZCTEOSA-N 1 2 403.483 -0.083 50 0 HBAALO CCOc1ccccc1C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)NCCN1CCNC1=O ZINC000012473559 568838441 /nfs/dbraw/zinc/83/84/41/568838441.db2.gz IXVXJKPMZZXFBE-INIZCTEOSA-N 1 2 403.483 -0.083 50 0 HBAALO CCOc1ccccc1C[N@H+]1CCNC(=O)[C@H]1CC(=O)NCCN1CCNC1=O ZINC000012473564 568838490 /nfs/dbraw/zinc/83/84/90/568838490.db2.gz IXVXJKPMZZXFBE-MRXNPFEDSA-N 1 2 403.483 -0.083 50 0 HBAALO CCOc1ccccc1C[N@@H+]1CCNC(=O)[C@H]1CC(=O)NCCN1CCNC1=O ZINC000012473564 568838487 /nfs/dbraw/zinc/83/84/87/568838487.db2.gz IXVXJKPMZZXFBE-MRXNPFEDSA-N 1 2 403.483 -0.083 50 0 HBAALO CNC(=O)NC(=O)CCSc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1 ZINC000012522907 568842300 /nfs/dbraw/zinc/84/23/00/568842300.db2.gz OYMOQRUGTSJCGC-UHFFFAOYSA-N 1 2 401.514 -0.045 50 0 HBAALO C[C@@H]1CN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2CC[NH+]2CCOCC2)C[C@H](C)O1 ZINC000012532252 568844315 /nfs/dbraw/zinc/84/43/15/568844315.db2.gz FIUZAHKDVNBNIR-OKILXGFUSA-N 1 2 406.487 -0.635 50 0 HBAALO C[C@@H]1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CC[NH+]2CCOCC2)C[C@H](C)O1 ZINC000012547756 558427010 /nfs/dbraw/zinc/42/70/10/558427010.db2.gz CVRORFXIHMZGRO-GASCZTMLSA-N 1 2 420.514 -0.625 50 0 HBAALO CS(=O)(=O)N1CC[NH+](CCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)CC1 ZINC000012805778 558473504 /nfs/dbraw/zinc/47/35/04/558473504.db2.gz OBLBQYPVGFSNNB-UHFFFAOYSA-N 1 2 401.489 -0.760 50 0 HBAALO Cn1cc(S(=O)(=O)NCC2([NH+]3CCOCC3)CCCCC2)c(=O)n(C)c1=O ZINC000012908055 569021525 /nfs/dbraw/zinc/02/15/25/569021525.db2.gz BEORCTXDQOEHHI-UHFFFAOYSA-N 1 2 400.501 -0.603 50 0 HBAALO O=C(NCC[NH+]1CCOCC1)NCc1ccccc1S(=O)(=O)N1CCOCC1 ZINC000012979177 569405818 /nfs/dbraw/zinc/40/58/18/569405818.db2.gz ZHNWIKDJOSFARL-UHFFFAOYSA-N 1 2 412.512 -0.161 50 0 HBAALO CN(C)S(=O)(=O)c1ccc(S(=O)(=O)NC2CC[NH+](CC(N)=O)CC2)cc1 ZINC000014244843 559161683 /nfs/dbraw/zinc/16/16/83/559161683.db2.gz CWOSETVWTMYQCO-UHFFFAOYSA-N 1 2 404.514 -0.835 50 0 HBAALO Cc1ccc(S(=O)(=O)N2CCN3C(=O)[C@H](Cc4c[nH]c[nH+]4)NC(=O)[C@H]3C2)cc1 ZINC000014530878 558655848 /nfs/dbraw/zinc/65/58/48/558655848.db2.gz ATUXRTUEUXWGNM-JKSUJKDBSA-N 1 2 403.464 -0.339 50 0 HBAALO Cc1ccc(S(=O)(=O)N2CCN3C(=O)[C@H](Cc4c[nH+]c[nH]4)NC(=O)[C@H]3C2)cc1 ZINC000014530878 558655846 /nfs/dbraw/zinc/65/58/46/558655846.db2.gz ATUXRTUEUXWGNM-JKSUJKDBSA-N 1 2 403.464 -0.339 50 0 HBAALO COc1ccccc1-n1cc(C[N@H+]2CCN3C(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H]3C2)cn1 ZINC000014740694 558666756 /nfs/dbraw/zinc/66/67/56/558666756.db2.gz MMOLLOXJSDBEND-BPQIPLTHSA-N 1 2 411.462 -0.131 50 0 HBAALO COc1ccccc1-n1cc(C[N@@H+]2CCN3C(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H]3C2)cn1 ZINC000014740694 558666753 /nfs/dbraw/zinc/66/67/53/558666753.db2.gz MMOLLOXJSDBEND-BPQIPLTHSA-N 1 2 411.462 -0.131 50 0 HBAALO O=C1N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N2CCN(S(=O)(=O)c3ccccc3F)C[C@H]12 ZINC000014755104 558671848 /nfs/dbraw/zinc/67/18/48/558671848.db2.gz NNRLMSXSWWIWRG-UONOGXRCSA-N 1 2 407.427 -0.509 50 0 HBAALO O=C1N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N2CCN(S(=O)(=O)c3ccccc3F)C[C@H]12 ZINC000014755104 558671847 /nfs/dbraw/zinc/67/18/47/558671847.db2.gz NNRLMSXSWWIWRG-UONOGXRCSA-N 1 2 407.427 -0.509 50 0 HBAALO Cn1cc(S(=O)(=O)NCc2ccc(C[NH+]3CCOCC3)cc2)c(=O)n(C)c1=O ZINC000015334906 558734067 /nfs/dbraw/zinc/73/40/67/558734067.db2.gz JZKDGFPHQVOVRM-UHFFFAOYSA-N 1 2 408.480 -0.605 50 0 HBAALO Cc1cc(N2CCN(S(=O)(=O)c3cn(C)c(=O)n(C)c3=O)CC2)nc(C(C)C)[nH+]1 ZINC000015357421 558735584 /nfs/dbraw/zinc/73/55/84/558735584.db2.gz AFYIXBKQQDORPJ-UHFFFAOYSA-N 1 2 422.511 -0.183 50 0 HBAALO CN1C(C(=O)NCC[NH+]2CCOCC2)=CC(c2ccc3c(c2)OCO3)=NS1(=O)=O ZINC000015673560 568962857 /nfs/dbraw/zinc/96/28/57/568962857.db2.gz BXCIKBZRILXQKM-UHFFFAOYSA-N 1 2 422.463 -0.273 50 0 HBAALO Cn1c2nc(NCC[NH+]3CCOCC3)n(C[C@@H](O)c3ccccc3)c2c(=O)[nH]c1=O ZINC000019200206 558847349 /nfs/dbraw/zinc/84/73/49/558847349.db2.gz PXNAZQYTLNUDBA-OAHLLOKOSA-N 1 2 414.466 -0.099 50 0 HBAALO Cn1c2nc(NCC[NH+]3CCOCC3)n(C[C@H](O)c3ccccc3)c2c(=O)[nH]c1=O ZINC000019200209 558847366 /nfs/dbraw/zinc/84/73/66/558847366.db2.gz PXNAZQYTLNUDBA-HNNXBMFYSA-N 1 2 414.466 -0.099 50 0 HBAALO O=C(Cn1nnnc1CN1CCOCC1)N1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000019223996 558852322 /nfs/dbraw/zinc/85/23/22/558852322.db2.gz QLKJGRNENVWZIL-UHFFFAOYSA-N 1 2 403.462 -0.011 50 0 HBAALO CC(=O)Nc1ccc(OC[C@H](O)C[NH+]2CCN(S(=O)(=O)N(C)C)CC2)cc1 ZINC000019873895 558300048 /nfs/dbraw/zinc/30/00/48/558300048.db2.gz OSZCFISCWQOSGS-MRXNPFEDSA-N 1 2 400.501 -0.191 50 0 HBAALO CC(=O)Nc1ccc(OC[C@@H](O)C[NH+]2CCN(S(=O)(=O)N(C)C)CC2)cc1 ZINC000019873897 558299975 /nfs/dbraw/zinc/29/99/75/558299975.db2.gz OSZCFISCWQOSGS-INIZCTEOSA-N 1 2 400.501 -0.191 50 0 HBAALO O=C(NCC[NH+]1CCOCC1)c1cc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000019892507 558303474 /nfs/dbraw/zinc/30/34/74/558303474.db2.gz KUNOJMZJEZHNRT-UHFFFAOYSA-N 1 2 406.487 -0.788 50 0 HBAALO COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCC[NH+]1CCOCC1 ZINC000019911344 558306643 /nfs/dbraw/zinc/30/66/43/558306643.db2.gz JLWAIJZCAZFWOF-UHFFFAOYSA-N 1 2 413.496 -0.222 50 0 HBAALO COc1cc2[nH]c(=O)n(CC[NH+]3CCN(C(=O)[C@H](C)OC)CC3)c(=O)c2cc1OC ZINC000019912444 558306902 /nfs/dbraw/zinc/30/69/02/558306902.db2.gz ZAWGFLCUSRJQHA-ZDUSSCGKSA-N 1 2 420.466 -0.114 50 0 HBAALO COc1cc2[nH]c(=O)n(CC[NH+]3CCN(C(=O)[C@@H](C)OC)CC3)c(=O)c2cc1OC ZINC000019912446 558306910 /nfs/dbraw/zinc/30/69/10/558306910.db2.gz ZAWGFLCUSRJQHA-CYBMUJFWSA-N 1 2 420.466 -0.114 50 0 HBAALO CCOC(=O)N1CC[NH+](CCn2c(C)cn3c2nc2c3c(=O)[nH]c(=O)n2C)CC1 ZINC000020062053 558329828 /nfs/dbraw/zinc/32/98/28/558329828.db2.gz KGAUXNOEGCCVPJ-UHFFFAOYSA-N 1 2 403.443 -0.241 50 0 HBAALO O=C(CCSCCC(=O)NCC[NH+]1CCOCC1)NCCN1CCOCC1 ZINC000020149531 558340326 /nfs/dbraw/zinc/34/03/26/558340326.db2.gz DFMLWDLUWMISST-UHFFFAOYSA-N 1 2 402.561 -0.603 50 0 HBAALO Cc1nc2c(c(C)c1CCC(=O)NCC[NH+]1CCOCC1)c(=O)n(C)c(=O)n2C ZINC000020283798 568596903 /nfs/dbraw/zinc/59/69/03/568596903.db2.gz OCBVFPKVNQRQCB-UHFFFAOYSA-N 1 2 403.483 -0.370 50 0 HBAALO C[C@@H]1CN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2CC[NH+]2CCOCC2)C[C@@H](C)O1 ZINC000020354980 558357159 /nfs/dbraw/zinc/35/71/59/558357159.db2.gz FIUZAHKDVNBNIR-ZIAGYGMSSA-N 1 2 406.487 -0.635 50 0 HBAALO C[C@H]1CN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2CC[NH+]2CCOCC2)C[C@H](C)O1 ZINC000020354981 558357138 /nfs/dbraw/zinc/35/71/38/558357138.db2.gz FIUZAHKDVNBNIR-KBPBESRZSA-N 1 2 406.487 -0.635 50 0 HBAALO CC[NH+]1CCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)CC1 ZINC000020436584 568607183 /nfs/dbraw/zinc/60/71/83/568607183.db2.gz NBGVZGQECDWSEV-UHFFFAOYSA-N 1 2 422.507 -0.435 50 0 HBAALO Cn1c2nc(N3CC[NH+](CCO)CC3)n(CC(=O)c3ccccc3)c2c(=O)[nH]c1=O ZINC000020437824 558363566 /nfs/dbraw/zinc/36/35/66/558363566.db2.gz LDKSQOQSBRUPPJ-UHFFFAOYSA-N 1 2 412.450 -0.580 50 0 HBAALO O=C(Cn1nnnc1CN1CCOCC1)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000020453941 558368025 /nfs/dbraw/zinc/36/80/25/558368025.db2.gz DYIJWJYUYTUUNY-UHFFFAOYSA-N 1 2 415.498 -0.272 50 0 HBAALO C[C@@H]1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CC[NH+]2CCOCC2)C[C@@H](C)O1 ZINC000020503914 558381267 /nfs/dbraw/zinc/38/12/67/558381267.db2.gz CVRORFXIHMZGRO-HUUCEWRRSA-N 1 2 420.514 -0.625 50 0 HBAALO C[C@H]1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CC[NH+]2CCOCC2)C[C@H](C)O1 ZINC000020503917 558381405 /nfs/dbraw/zinc/38/14/05/558381405.db2.gz CVRORFXIHMZGRO-GJZGRUSLSA-N 1 2 420.514 -0.625 50 0 HBAALO COc1ccc(OC)c(N(CC(=O)NCC[NH+]2CCOCC2)S(C)(=O)=O)c1 ZINC000020567890 524841906 /nfs/dbraw/zinc/84/19/06/524841906.db2.gz TUVQANQXHWHIDS-UHFFFAOYSA-N 1 2 401.485 -0.082 50 0 HBAALO COc1ccc(N(CC(=O)NCC[NH+]2CCOCC2)S(C)(=O)=O)cc1OC ZINC000020567927 524360330 /nfs/dbraw/zinc/36/03/30/524360330.db2.gz FCZRXDMUPCRDAZ-UHFFFAOYSA-N 1 2 401.485 -0.082 50 0 HBAALO Cn1c2nc3n(c2c(=O)n(C)c1=O)CC(c1ccccc1)=NN3CC[NH+]1CCOCC1 ZINC000020572015 527123627 /nfs/dbraw/zinc/12/36/27/527123627.db2.gz SLVGZEKJATYODN-UHFFFAOYSA-N 1 2 423.477 -0.010 50 0 HBAALO CC1(C)Cc2c(sc(NC(=O)C(=O)N3CC[NH+](CCO)CC3)c2C(N)=O)CO1 ZINC000020573451 558385951 /nfs/dbraw/zinc/38/59/51/558385951.db2.gz MCTOOEXRPILNMH-UHFFFAOYSA-N 1 2 410.496 -0.227 50 0 HBAALO CCS(=O)(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)NCC[NH+]1CCOCC1 ZINC000020581811 521663646 /nfs/dbraw/zinc/66/36/46/521663646.db2.gz IZJFQVNRMDMUEB-UHFFFAOYSA-N 1 2 415.512 -0.508 50 0 biogenic HBAALO CC(=O)Cn1c(=O)c2c(nc3n(CC[NH+]4CCOCC4)c(C)c(C)n32)n(C)c1=O ZINC000020591685 519438728 /nfs/dbraw/zinc/43/87/28/519438728.db2.gz QSZQXNBFEFLWRQ-UHFFFAOYSA-N 1 2 402.455 -0.313 50 0 HBAALO O=C(CNC(=O)c1ccccc1)N1CCC(C(=O)N2CC[NH+](CCO)CC2)CC1 ZINC000020624210 558394625 /nfs/dbraw/zinc/39/46/25/558394625.db2.gz JAILQHFWPRRNBU-UHFFFAOYSA-N 1 2 402.495 -0.209 50 0 HBAALO CCOC(=O)N1CC[NH+](CCn2c(C)cn3c2nc2c3c(=O)n(C)c(=O)n2C)CC1 ZINC000020706626 569008092 /nfs/dbraw/zinc/00/80/92/569008092.db2.gz NGCBRGUBBCYJHZ-UHFFFAOYSA-N 1 2 417.470 -0.231 50 0 HBAALO CS(=O)(=O)N1CCN(C(=O)CCC(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000020717605 558401832 /nfs/dbraw/zinc/40/18/32/558401832.db2.gz VLNQKHSSSCAMMK-UHFFFAOYSA-N 1 2 409.512 -0.386 50 0 HBAALO Cc1sc2ncn(CC(=O)NCC(=O)NCC[NH+]3CCOCC3)c(=O)c2c1C ZINC000020757222 568641484 /nfs/dbraw/zinc/64/14/84/568641484.db2.gz SHXZEZNNOUWYIQ-UHFFFAOYSA-N 1 2 407.496 -0.361 50 0 HBAALO CC[NH+]1CCN(S(=O)(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000021096054 568665097 /nfs/dbraw/zinc/66/50/97/568665097.db2.gz JLKHEHCGRTYSAL-UHFFFAOYSA-N 1 2 419.525 -0.297 50 0 HBAALO O=C(C[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1)NC1CC1 ZINC000021390771 558437762 /nfs/dbraw/zinc/43/77/62/558437762.db2.gz YRVXACGSMAOFAD-UHFFFAOYSA-N 1 2 409.512 -0.497 50 0 HBAALO CC1=C(C(=O)NCC[NH+]2CCOCC2)C2(CCN(S(C)(=O)=O)CC2)OC1=O ZINC000021535576 568711895 /nfs/dbraw/zinc/71/18/95/568711895.db2.gz ZATKUOJHIWBNAN-UHFFFAOYSA-N 1 2 401.485 -0.898 50 0 biogenic HBAALO O=C(CN1CC[NH+](CC(=O)N2CCOCC2)CC1)NC[C@@H]1COc2ccccc2O1 ZINC000021583936 558442190 /nfs/dbraw/zinc/44/21/90/558442190.db2.gz WMNZIUMIHVVOIU-QGZVFWFLSA-N 1 2 418.494 -0.581 50 0 HBAALO O=C(CN1CC[NH+](CC(=O)N2CCOCC2)CC1)NC[C@H]1COc2ccccc2O1 ZINC000021583939 558442152 /nfs/dbraw/zinc/44/21/52/558442152.db2.gz WMNZIUMIHVVOIU-KRWDZBQOSA-N 1 2 418.494 -0.581 50 0 HBAALO Cn1c(N)c(C(=O)CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(=O)n(C)c1=O ZINC000021847523 558452270 /nfs/dbraw/zinc/45/22/70/558452270.db2.gz GDSGEHFVOSKHJY-UHFFFAOYSA-N 1 2 415.450 -0.605 50 0 HBAALO C[C@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000021865780 558452698 /nfs/dbraw/zinc/45/26/98/558452698.db2.gz UXMDFQXUQDNRHK-OAHLLOKOSA-N 1 2 423.539 -0.099 50 0 HBAALO C[C@@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000021865784 558452725 /nfs/dbraw/zinc/45/27/25/558452725.db2.gz UXMDFQXUQDNRHK-HNNXBMFYSA-N 1 2 423.539 -0.099 50 0 HBAALO COC(=O)Cn1c(=O)c2c(nc3n(CC[NH+]4CCOCC4)c(C)c(C)n32)n(C)c1=O ZINC000022615593 558502704 /nfs/dbraw/zinc/50/27/04/558502704.db2.gz HILOEJZLYPYYDJ-UHFFFAOYSA-N 1 2 418.454 -0.729 50 0 HBAALO Cc1nn(-c2nc3c(c(=O)n(CC[NH+]4CCOCC4)c(=O)n3C)n2C)c(C)c1C ZINC000022768312 558508678 /nfs/dbraw/zinc/50/86/78/558508678.db2.gz XQBOZPFQUTTZOL-UHFFFAOYSA-N 1 2 401.471 -0.123 50 0 HBAALO CCCCn1c2nc(CN3CC[NH+](CC(=O)NC4CC4)CC3)n(C)c2c(=O)[nH]c1=O ZINC000022801969 558513269 /nfs/dbraw/zinc/51/32/69/558513269.db2.gz YTEJARVUFRTSIZ-UHFFFAOYSA-N 1 2 417.514 -0.380 50 0 HBAALO CC(C)(C)NC(=O)C[N@H+]1CCCN(CC(=O)N2CCN(S(C)(=O)=O)CC2)CC1 ZINC000022912166 558519587 /nfs/dbraw/zinc/51/95/87/558519587.db2.gz KRHVEBFEDMIWCV-UHFFFAOYSA-N 1 2 417.576 -0.987 50 0 HBAALO CC(C)(C)NC(=O)C[N@@H+]1CCCN(CC(=O)N2CCN(S(C)(=O)=O)CC2)CC1 ZINC000022912166 558519584 /nfs/dbraw/zinc/51/95/84/558519584.db2.gz KRHVEBFEDMIWCV-UHFFFAOYSA-N 1 2 417.576 -0.987 50 0 HBAALO Cn1c(=O)c2ccc(C(=O)NCc3ccc(N4CCOCC4)[nH+]c3)nc2n(C)c1=O ZINC000023075893 558999145 /nfs/dbraw/zinc/99/91/45/558999145.db2.gz GWRUAEHDHYOIFX-UHFFFAOYSA-N 1 2 410.434 -0.206 50 0 HBAALO Cn1c2c(cc(C(=O)NCC[NH+]3CCOCC3)n2Cc2ccco2)c(=O)n(C)c1=O ZINC000023135267 558537335 /nfs/dbraw/zinc/53/73/35/558537335.db2.gz JMGAYLRGMBHNNI-UHFFFAOYSA-N 1 2 415.450 -0.258 50 0 HBAALO CN(CC(=O)N1CCOCC1)C(=O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023248774 558545912 /nfs/dbraw/zinc/54/59/12/558545912.db2.gz MYIPLTLWAXOKQC-UHFFFAOYSA-N 1 2 418.494 -0.150 50 0 HBAALO CC[C@@]1(C)NC(=O)N(NC(=O)CN2CC[NH+](CC(=O)N3CCCCCC3)CC2)C1=O ZINC000023249331 558545823 /nfs/dbraw/zinc/54/58/23/558545823.db2.gz CBOOIPIMOTUPHL-HXUWFJFHSA-N 1 2 422.530 -0.242 50 0 HBAALO CC[C@]1(C)NC(=O)N(NC(=O)CN2CC[NH+](CC(=O)N3CCCCCC3)CC2)C1=O ZINC000023249332 558545851 /nfs/dbraw/zinc/54/58/51/558545851.db2.gz CBOOIPIMOTUPHL-FQEVSTJZSA-N 1 2 422.530 -0.242 50 0 HBAALO CC(=O)c1ccc(S(=O)(=O)N2CCN(C[C@@H](O)C[NH+]3CCOCC3)CC2)cc1 ZINC000023673661 558567133 /nfs/dbraw/zinc/56/71/33/558567133.db2.gz IRAJRUIHIHJQDQ-GOSISDBHSA-N 1 2 411.524 -0.111 50 0 HBAALO CC(=O)c1ccc(S(=O)(=O)N2CCN(C[C@H](O)C[NH+]3CCOCC3)CC2)cc1 ZINC000023673665 558567060 /nfs/dbraw/zinc/56/70/60/558567060.db2.gz IRAJRUIHIHJQDQ-SFHVURJKSA-N 1 2 411.524 -0.111 50 0 HBAALO COc1ccc(OC)c(C[NH+]2CCN(CC(=O)c3c(N)n(C)c(=O)[nH]c3=O)CC2)c1 ZINC000025562131 558643878 /nfs/dbraw/zinc/64/38/78/558643878.db2.gz IYJCQGZZPDFACL-UHFFFAOYSA-N 1 2 417.466 -0.327 50 0 HBAALO Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)C[N@H+](C)CC(=O)N(C)C)CC1 ZINC000029069002 558709222 /nfs/dbraw/zinc/70/92/22/558709222.db2.gz QBRJYCKOIRJCGU-UHFFFAOYSA-N 1 2 401.489 -0.856 50 0 HBAALO Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)C[N@@H+](C)CC(=O)N(C)C)CC1 ZINC000029069002 558709220 /nfs/dbraw/zinc/70/92/20/558709220.db2.gz QBRJYCKOIRJCGU-UHFFFAOYSA-N 1 2 401.489 -0.856 50 0 HBAALO CC[NH+]1CCN(S(=O)(=O)c2cccc(NC(=O)Cn3ccc(=O)[nH]c3=O)c2)CC1 ZINC000029806759 558721379 /nfs/dbraw/zinc/72/13/79/558721379.db2.gz RSSFCNDLNDFALW-UHFFFAOYSA-N 1 2 421.479 -0.499 50 0 HBAALO C[NH+]1CCN(S(=O)(=O)N2CCN(C(=O)COc3ccc(F)cc3)CC2)CC1 ZINC000030699302 523914480 /nfs/dbraw/zinc/91/44/80/523914480.db2.gz UBUYYZIRHQNSHX-UHFFFAOYSA-N 1 2 400.476 -0.159 50 0 HBAALO C[NH+](C)CCNS(=O)(=O)c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1 ZINC000031772742 568930821 /nfs/dbraw/zinc/93/08/21/568930821.db2.gz AYRCLUKOSMJODZ-CQSZACIVSA-N 1 2 410.539 -0.513 50 0 HBAALO C[NH+](C)CCNS(=O)(=O)c1cccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)c1 ZINC000031772745 568930898 /nfs/dbraw/zinc/93/08/98/568930898.db2.gz AYRCLUKOSMJODZ-AWEZNQCLSA-N 1 2 410.539 -0.513 50 0 HBAALO O=C(C[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NCC[NH+]1CCOCC1 ZINC000031811339 527137673 /nfs/dbraw/zinc/13/76/73/527137673.db2.gz ZVQOBTJLQUHEBL-AWEZNQCLSA-N 1 2 404.423 -0.121 50 0 HBAALO COc1ccc(C(=O)NC[C@@H](O)C[NH+]2CCOCC2)cc1S(=O)(=O)NC(C)C ZINC000032802936 523702947 /nfs/dbraw/zinc/70/29/47/523702947.db2.gz IWWLKBSXRUBONX-OAHLLOKOSA-N 1 2 415.512 -0.195 50 0 HBAALO COc1ccc(C(=O)NC[C@H](O)C[NH+]2CCOCC2)cc1S(=O)(=O)NC(C)C ZINC000032802938 523707792 /nfs/dbraw/zinc/70/77/92/523707792.db2.gz IWWLKBSXRUBONX-HNNXBMFYSA-N 1 2 415.512 -0.195 50 0 HBAALO CCOCCCNC(=O)C1CC[NH+](CC(=O)c2c(N)n(C)c(=O)n(C)c2=O)CC1 ZINC000032916300 521710049 /nfs/dbraw/zinc/71/00/49/521710049.db2.gz DOQGWBDTHCKXJB-UHFFFAOYSA-N 1 2 409.487 -0.896 50 0 HBAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)N[C@@]3(C)CCS(=O)(=O)C3)c2)CC1 ZINC000032971008 558793851 /nfs/dbraw/zinc/79/38/51/558793851.db2.gz FXAKVUXDIZNPEK-KRWDZBQOSA-N 1 2 415.537 -0.070 50 0 HBAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)N[C@]3(C)CCS(=O)(=O)C3)c2)CC1 ZINC000032971009 558793903 /nfs/dbraw/zinc/79/39/03/558793903.db2.gz FXAKVUXDIZNPEK-QGZVFWFLSA-N 1 2 415.537 -0.070 50 0 HBAALO CCn1c(=O)c(-c2noc(C(=O)N3CC[NH+](C)CC3)n2)nn(-c2ccccc2)c1=O ZINC000035481673 569039501 /nfs/dbraw/zinc/03/95/01/569039501.db2.gz RCMKLHNQIXKTKR-UHFFFAOYSA-N 1 2 411.422 -0.148 50 0 HBAALO Cn1c(=O)c(-c2noc(C(=O)N3CC[NH+](C)CC3)n2)nn(-c2ccc(F)cc2)c1=O ZINC000035481716 569039513 /nfs/dbraw/zinc/03/95/13/569039513.db2.gz XJLHHFDDYWXPAZ-UHFFFAOYSA-N 1 2 415.385 -0.492 50 0 HBAALO COc1ccc(N2CCn3c2nnc(C(=O)NCC[NH+]2CCOCC2)c3=O)cc1 ZINC000035589911 569045310 /nfs/dbraw/zinc/04/53/10/569045310.db2.gz XQKRBUQLZCSXHB-UHFFFAOYSA-N 1 2 400.439 -0.139 50 0 HBAALO CC12CN3CC(C)(CN(C1)C(=O)C[NH+]1CC4(C)CN(CC(C)(C1)C4=O)CC3=O)C2=O ZINC000036003823 558838420 /nfs/dbraw/zinc/83/84/20/558838420.db2.gz AAHQVQAGWKJKHF-UHFFFAOYSA-N 1 2 416.522 -0.521 50 0 HBAALO COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000036080459 558797485 /nfs/dbraw/zinc/79/74/85/558797485.db2.gz YNMXWDVTDADCFF-UHFFFAOYSA-N 1 2 403.482 -0.302 50 0 HBAALO O=C(C[C@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NCC[NH+]1CCOCC1 ZINC000036596562 569204722 /nfs/dbraw/zinc/20/47/22/569204722.db2.gz ZVQOBTJLQUHEBL-CQSZACIVSA-N 1 2 404.423 -0.121 50 0 HBAALO C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(C[C@H](O)C[NH+]2CCOCC2)C1=O ZINC000040018182 571139162 /nfs/dbraw/zinc/13/91/62/571139162.db2.gz FUHKRCGRQRBSIQ-QAPCUYQASA-N 1 2 401.427 -0.878 50 0 HBAALO C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(C[C@H](O)C[NH+]2CCOCC2)C1=O ZINC000040018184 571139074 /nfs/dbraw/zinc/13/90/74/571139074.db2.gz FUHKRCGRQRBSIQ-CRAIPNDOSA-N 1 2 401.427 -0.878 50 0 HBAALO C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(C[C@@H](O)C[NH+]2CCOCC2)C1=O ZINC000040018186 571139113 /nfs/dbraw/zinc/13/91/13/571139113.db2.gz FUHKRCGRQRBSIQ-YJBOKZPZSA-N 1 2 401.427 -0.878 50 0 HBAALO C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(C[C@@H](O)C[NH+]2CCOCC2)C1=O ZINC000040018189 571139096 /nfs/dbraw/zinc/13/90/96/571139096.db2.gz FUHKRCGRQRBSIQ-MAUKXSAKSA-N 1 2 401.427 -0.878 50 0 HBAALO CC(C)(CNC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)[NH+]1CCOCC1 ZINC000040058188 571146096 /nfs/dbraw/zinc/14/60/96/571146096.db2.gz KDDIOGKERQJEIB-UHFFFAOYSA-N 1 2 424.523 -0.352 50 0 HBAALO COCCNC(=O)CNS(=O)(=O)c1c2c(c(OC)c3c1CC[N@@H+](C)C3)OCO2 ZINC000040309287 523897176 /nfs/dbraw/zinc/89/71/76/523897176.db2.gz NQQLTPZLDBZGIS-UHFFFAOYSA-N 1 2 415.468 -0.547 50 0 biogenic HBAALO COCCNC(=O)CNS(=O)(=O)c1c2c(c(OC)c3c1CC[N@H+](C)C3)OCO2 ZINC000040309287 523897168 /nfs/dbraw/zinc/89/71/68/523897168.db2.gz NQQLTPZLDBZGIS-UHFFFAOYSA-N 1 2 415.468 -0.547 50 0 biogenic HBAALO Cc1ccc(-n2nc(-c3noc(C(=O)N4CC[NH+](C)CC4)n3)c(=O)n(C)c2=O)cc1 ZINC000045946569 525922327 /nfs/dbraw/zinc/92/23/27/525922327.db2.gz MKLFGUZGKBZKIV-UHFFFAOYSA-N 1 2 411.422 -0.323 50 0 HBAALO CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N[C@@H](C)C[NH+]2CCOCC2)c1 ZINC000048290042 568435150 /nfs/dbraw/zinc/43/51/50/568435150.db2.gz JBKJPRCFJKKYEE-HNNXBMFYSA-N 1 2 414.528 -0.284 50 0 HBAALO CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N[C@H](C)C[NH+]2CCOCC2)c1 ZINC000048290044 568435129 /nfs/dbraw/zinc/43/51/29/568435129.db2.gz JBKJPRCFJKKYEE-OAHLLOKOSA-N 1 2 414.528 -0.284 50 0 HBAALO Cn1c2[nH]c(N3CC[NH+](CCOC(=O)c4ccccc4)CC3)nc2c(=O)n(C)c1=O ZINC000054263475 558866913 /nfs/dbraw/zinc/86/69/13/558866913.db2.gz FPNJGMSNNGILOJ-UHFFFAOYSA-N 1 2 412.450 -0.061 50 0 HBAALO CCOC(=O)N1CC[NH+]([C@@H]2CCCN(C(=O)c3cc(=O)n(C)c(=O)n3C)C2)CC1 ZINC000055036661 558870125 /nfs/dbraw/zinc/87/01/25/558870125.db2.gz CMAXWXDDFKGOES-CQSZACIVSA-N 1 2 407.471 -0.537 50 0 HBAALO 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