smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(CN(CC[NH+]2CCCCC2)C(=O)C(C)C)cc1OCc1nc(CO)cs1 ZINC000036094395 524012495 /nfs/dbraw/zinc/01/24/95/524012495.db2.gz WIGSECDLGOITKD-UHFFFAOYSA-N 1 0 461.628 3.694 10 0 JHAERO O=C(NCC[NH+]1CCCC1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1[S@@]2=O ZINC000006578086 554553849 /nfs/dbraw/zinc/55/38/49/554553849.db2.gz DFTUJRGPIRVNGV-PGUFJCEWSA-N 1 0 491.588 3.978 10 0 aggregator JHAERO CCOc1cc(CNCCC[NH2+]CCO)cc(Br)c1OCc1ccccc1F ZINC000013732923 555604745 /nfs/dbraw/zinc/60/47/45/555604745.db2.gz DDXIODCAKRCZSS-UHFFFAOYSA-N 1 0 455.368 3.628 10 0 JHAERO COc1ccc(C[NH+]2CCC(O)(c3ccc4oc(C(=O)NC[C@H]5CCCO5)cc4c3)CC2)cc1OC ZINC000011782646 555813359 /nfs/dbraw/zinc/81/33/59/555813359.db2.gz DWWZDVYBBVPDKL-JOCHJYFZSA-N 1 0 494.588 3.842 10 0 JHAERO Cc1nc(N2CCC[C@@H]([NH2+]Cc3ccc(F)c(F)c3)CC2)nc2cc(S(C)(=O)=O)ccc12 ZINC000011784040 555815478 /nfs/dbraw/zinc/81/54/78/555815478.db2.gz OCFGUBGOSHHISU-QGZVFWFLSA-N 1 0 460.550 3.769 10 0 JHAERO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@@H]([NH2+]CCN(C)C)C[C@@H](c3ccccc3F)N21 ZINC000022927009 555978192 /nfs/dbraw/zinc/97/81/92/555978192.db2.gz BJSMUBCXPQHPGM-FHTWRSQISA-N 1 0 464.585 3.803 10 0 biogenic JHAERO Cc1ccc(S(=O)(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3C[N@@H+](CC3CCCCC3)C2)cc1 ZINC000035415743 560081376 /nfs/dbraw/zinc/08/13/76/560081376.db2.gz FOSNRRCLDPBEPS-LEWJYISDSA-N 1 0 455.624 3.957 10 0 biogenic JHAERO CC[N@@H+]1CCC[C@@H]1CNC(=O)C1CCN(c2nc3ccccc3n(Cc3ccc(C)cc3)c2=O)CC1 ZINC000064873898 569641226 /nfs/dbraw/zinc/64/12/26/569641226.db2.gz WZDNTSZMRYNRLG-XMMPIXPASA-N 1 0 487.648 3.570 10 0 JHAERO C[NH+](C)CCNC(=O)c1ccc(Cn2ccs/c2=N\C(=O)c2ccc(Cl)c(Cl)c2)o1 ZINC000037436231 569790074 /nfs/dbraw/zinc/79/00/74/569790074.db2.gz SBTJLTBVBMYAHE-GFMRDNFCSA-N 1 0 467.378 3.530 10 0 JHAERO CCC[NH+]1CCN(c2ncnc3sc(C(=O)N4CCN(c5ccccc5F)CC4)c(C)c32)CC1 ZINC000020762687 195218847 /nfs/dbraw/zinc/21/88/47/195218847.db2.gz SIXJIRNUEAFEBM-UHFFFAOYSA-N 1 0 482.629 3.633 10 0 JHAERO CCN(Cc1ccccc1)C(=O)c1cc(NS(=O)(=O)c2ccc(F)cc2)ccc1N1CC[NH2+]CC1 ZINC000033121008 521368719 /nfs/dbraw/zinc/36/87/19/521368719.db2.gz SDXJHFJCVHVLRU-UHFFFAOYSA-N 1 0 496.608 3.698 10 0 JHAERO COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CC[NH+](Cc1nc3ccccc3nc1C)CC2 ZINC000014748845 523289855 /nfs/dbraw/zinc/28/98/55/523289855.db2.gz ZRPMTFYUUSHEBZ-UHFFFAOYSA-N 1 0 487.604 3.774 10 0 JHAERO COCC[N@H+](Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cnn3cccnc23)CC1 ZINC000012217697 523761186 /nfs/dbraw/zinc/76/11/86/523761186.db2.gz HWKZTWXUOQKOSB-HHHXNRCGSA-N 1 0 498.631 3.736 10 0 JHAERO O=C(c1cnn(-c2ccc(F)cc2F)c1C1CC[NH2+]CC1)N1CCN(c2ccccc2)CC1 ZINC000009227295 555000055 /nfs/dbraw/zinc/00/00/55/555000055.db2.gz AFHHONNLLHAEPD-UHFFFAOYSA-N 1 0 451.521 3.580 10 0 JHAERO CCOC(=O)C1=C(C)NC(C[NH+](C)C)=C(C(=O)OCC)[C@@H]1c1ccccc1C=CC(=O)OC(C)(C)C ZINC000030691250 556370263 /nfs/dbraw/zinc/37/02/63/556370263.db2.gz DKLVJXTUCNPMDC-RFAWQRTRSA-N 1 0 498.620 3.944 10 0 in-man JHAERO COCCNC(=O)[C@@H]1C[C@H]([NH2+]Cc2cccc(C(F)(F)F)c2)CN1Cc1ccccc1Cl ZINC000039538024 569810172 /nfs/dbraw/zinc/81/01/72/569810172.db2.gz RTXHUKAMTUCXGL-FPOVZHCZSA-N 1 0 469.935 3.854 10 0 JHAERO CCCOc1c(Br)cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)cc1OCC ZINC000020932437 195251716 /nfs/dbraw/zinc/25/17/16/195251716.db2.gz WZNBBGOCNFWJPJ-UHFFFAOYSA-N 1 0 471.417 3.616 10 0 JHAERO COC[C@@H]1CCC[N@H+](Cc2ccc3c(c2)CN(C(=O)COc2ccccc2Cl)CCO3)C1 ZINC000014991346 522457140 /nfs/dbraw/zinc/45/71/40/522457140.db2.gz NNGVIHJIAOMYDG-HXUWFJFHSA-N 1 0 458.986 3.998 10 0 JHAERO COc1cc2nc(N(C)C)c(CN(CC[NH+](C)C)C(=O)Cc3ccsc3)cc2c(OC)c1OC ZINC000012219111 523066349 /nfs/dbraw/zinc/06/63/49/523066349.db2.gz ODDQVNNUSLWPGY-UHFFFAOYSA-N 1 0 486.638 3.521 10 0 JHAERO CC(C)CNC(=O)CC[C@H]1CN(Cc2ccccn2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000020351464 555779930 /nfs/dbraw/zinc/77/99/30/555779930.db2.gz DKFLICZQOOGDHD-JYFHCDHNSA-N 1 0 481.660 3.786 10 0 JHAERO COCCNC(=O)[C@@H]1C[C@@H]([NH2+]Cc2ccc(C(F)(F)F)cc2)CN1Cc1cccc(Cl)c1 ZINC000032553586 556444638 /nfs/dbraw/zinc/44/46/38/556444638.db2.gz RQGJWDLSTUNODZ-RTWAWAEBSA-N 1 0 469.935 3.854 10 0 JHAERO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@H]([N@@H+]3CC[C@H](NC(C)=O)C3)C[C@@H](c3ccccc3)N21 ZINC000067879188 560049197 /nfs/dbraw/zinc/04/91/97/560049197.db2.gz GDTLCGITVAAPDC-KVUQZSHPSA-N 1 0 486.616 3.723 10 0 biogenic JHAERO COc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000003797444 562928393 /nfs/dbraw/zinc/92/83/93/562928393.db2.gz GZJHZWDNNABIOE-PGRDOPGGSA-N 1 0 464.484 3.880 10 0 JHAERO Cc1ccc([C@H]2c3cc(O[C@@H](C)C(=O)NCC[NH+]4CCCC4)ccc3CCN2C(=O)C2CC2)cc1 ZINC000034686385 569645240 /nfs/dbraw/zinc/64/52/40/569645240.db2.gz QBJOFOVSRJNMNG-IDISGSTGSA-N 1 0 475.633 3.858 10 0 JHAERO COc1cc(CC(=O)NC[C@H](COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1OCC[NH3+] ZINC000003992372 194368280 /nfs/dbraw/zinc/36/82/80/194368280.db2.gz QCXKDTJMFXXVLP-HSZRJFAPSA-N 1 0 484.637 3.756 10 0 JHAERO CC(=O)N1CCC([NH2+][C@H]2CC(C)(C)[C@@H]3C[C@@](C)(O)CC[C@]23CCC(=O)NCc2ccco2)CC1 ZINC000012531704 519517889 /nfs/dbraw/zinc/51/78/89/519517889.db2.gz ANUOBUOCJWEQJB-ZCUSHOGSSA-N 1 0 473.658 3.613 10 0 JHAERO CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CC[NH+](Cc1cccn1-c1cccnc1)CC2 ZINC000014731819 521527806 /nfs/dbraw/zinc/52/78/06/521527806.db2.gz RHOIXQQRHRMPFL-UHFFFAOYSA-N 1 0 473.577 3.700 10 0 JHAERO COCCN1C(=O)N(CCc2ccccc2)C(=O)C12CC[NH+](Cc1ccnc3ccccc13)CC2 ZINC000014743943 523802052 /nfs/dbraw/zinc/80/20/52/523802052.db2.gz ZAHMQSNBSAQCIG-UHFFFAOYSA-N 1 0 472.589 3.723 10 0 JHAERO COc1cccc(OC[C@@H](O)CNC(=O)CC[N@H+]2Cc3ccccc3O[C@H](c3ccccc3)C2)c1 ZINC000014998031 526234276 /nfs/dbraw/zinc/23/42/76/526234276.db2.gz ARNUQRQSDKFAQI-HOFKKMOUSA-N 1 0 476.573 3.577 10 0 JHAERO Cc1nc(N2CCC([N@@H+]3CCC[C@H](C(=O)CC(C)C)C3)CC2)nc2cc(S(C)(=O)=O)ccc12 ZINC000014991838 526962459 /nfs/dbraw/zinc/96/24/59/526962459.db2.gz OQEHTHAXODKAAV-IBGZPJMESA-N 1 0 472.655 3.638 10 0 JHAERO O=C(c1ccc(N2CCC([NH2+]Cc3nc4ccccc4s3)CC2)cc1)N1CCC[C@@H](O)C1 ZINC000012163498 555931916 /nfs/dbraw/zinc/93/19/16/555931916.db2.gz YRVVUIOOOQCQSK-OAQYLSRUSA-N 1 0 450.608 3.652 10 0 JHAERO COc1cccc(-c2cn(Cc3c(F)cccc3F)c(=O)n(C[C@@H]([NH3+])c3ccccc3)c2=O)c1F ZINC000028470431 563065341 /nfs/dbraw/zinc/06/53/41/563065341.db2.gz LHWQBUMJKGGLOH-JOCHJYFZSA-N 1 0 481.474 3.851 10 0 JHAERO O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCC([NH+]2CCC(C(=O)NC3CCCCC3)CC2)CC1 ZINC000034912020 569671608 /nfs/dbraw/zinc/67/16/08/569671608.db2.gz DQAKDJUDPHTHBJ-DHZHZOJOSA-N 1 0 468.598 3.760 10 0 JHAERO CC(C)(C)[C@](C)(O)[C@H]1C[C@]23CC[C@]1(O)[C@@H]1Oc4c5c(ccc4O)C[C@H]2[N@@H+](CC2CC2)CC[C@]513 ZINC000077287179 569705461 /nfs/dbraw/zinc/70/54/61/569705461.db2.gz PVQDTNRTSUTFFF-PYSOJYHQSA-N 1 0 453.623 3.760 10 0 in-vitro JHAERO CCOc1cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccc(C)cc1 ZINC000020874352 195235689 /nfs/dbraw/zinc/23/56/89/195235689.db2.gz RPSAGOSJPDQYNA-UHFFFAOYSA-N 1 0 454.592 3.952 10 0 JHAERO COCCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](CC[C@@H](C)c1ccc(C)o1)CC2 ZINC000014754323 523799578 /nfs/dbraw/zinc/79/95/78/523799578.db2.gz XRUHGAZZTJAVTE-HXUWFJFHSA-N 1 0 479.621 3.994 10 0 JHAERO O=C(NCC[NH+]1CCCC1)c1sc(=S)n2c1[nH]c(=O)c1cc(Br)ccc12 ZINC000033251465 526305864 /nfs/dbraw/zinc/30/58/64/526305864.db2.gz NFLATQNZBJJTQA-UHFFFAOYSA-N 1 0 453.387 3.572 10 0 JHAERO CC1(C)O[C@H]2O[C@@H]([C@H]([NH3+])COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@@H]2O1 ZINC000013348263 555378287 /nfs/dbraw/zinc/37/82/87/555378287.db2.gz QDIJKOKPHRCUSP-PUHDZGQXSA-N 1 0 461.558 3.560 10 0 in-vitro JHAERO COCCNC(=O)[C@@H]1C[C@@H]([NH2+]Cc2ccc(OCc3ccccc3)cc2)CN1Cc1ccccc1 ZINC000020598504 555840422 /nfs/dbraw/zinc/84/04/22/555840422.db2.gz IGMRCAPTSXCAEN-IAPPQJPRSA-N 1 0 473.617 3.761 10 0 JHAERO C[N@H+](Cc1ccc(OCCN2CCN(C(=O)[C@H]3CCCO3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000015000862 555845307 /nfs/dbraw/zinc/84/53/07/555845307.db2.gz NJCQTDRCOQHRGD-MUUNZHRXSA-N 1 0 488.632 3.569 10 0 JHAERO Cc1ccc([C@H]2c3cc(O[C@H](C)C(=O)NCC[NH+]4CCCC4)ccc3CCN2C(=O)C2CC2)cc1 ZINC000034686387 569645314 /nfs/dbraw/zinc/64/53/14/569645314.db2.gz QBJOFOVSRJNMNG-ZBLYBZFDSA-N 1 0 475.633 3.858 10 0 JHAERO CC[N@@H+]1CCC[C@H](CN(C)C(=O)c2cc(NS(=O)(=O)CC)cc3nc(-c4ccccc4)n(C)c32)C1 ZINC000299762878 570174787 /nfs/dbraw/zinc/17/47/87/570174787.db2.gz CVGIQOPHPRRZBM-LJQANCHMSA-N 1 0 497.665 3.806 10 0 JHAERO CCC[NH+](CCC)CCCNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000004759056 194395271 /nfs/dbraw/zinc/39/52/71/194395271.db2.gz SSOBMIWHUHRKQF-UHFFFAOYSA-N 1 0 486.476 3.539 10 0 JHAERO CC[NH+](CC)CCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(Cl)cc1 ZINC000009831482 194981750 /nfs/dbraw/zinc/98/17/50/194981750.db2.gz NRBBLNMDPRBLQI-UHFFFAOYSA-N 1 0 495.027 3.527 10 0 JHAERO CC[NH+]1CCN(CCCNC(=O)c2cc3c(s2)-c2c(C)nn(-c4ccccc4)c2CC3)CC1 ZINC000033266753 521681556 /nfs/dbraw/zinc/68/15/56/521681556.db2.gz VQPLHFGDFXDYIM-UHFFFAOYSA-N 1 0 463.651 3.765 10 0 JHAERO O=C(NC[C@H]1CCCO1)c1cc2cc(C3(O)CC[NH+](Cc4cccc(F)c4)CC3)ccc2o1 ZINC000014995597 526600101 /nfs/dbraw/zinc/60/01/01/526600101.db2.gz UUHBMVTVLAYUOU-JOCHJYFZSA-N 1 0 452.526 3.964 10 0 JHAERO COCCNC(=O)[C@@H]1C[C@@H]([NH2+]Cc2ccccc2C(F)(F)F)CN1Cc1ccc(Cl)cc1 ZINC000023158590 556026159 /nfs/dbraw/zinc/02/61/59/556026159.db2.gz JANXLMITUDACJN-CTNGQTDRSA-N 1 0 469.935 3.854 10 0 JHAERO CC(C)(C)c1nc(N2CC[NH+](CCCSc3nccc(=O)[nH]3)CC2)cc(C(F)(F)F)n1 ZINC000013913223 563004609 /nfs/dbraw/zinc/00/46/09/563004609.db2.gz KXVAICSRMHXLJN-UHFFFAOYSA-N 1 0 456.538 3.593 10 0 JHAERO COc1ccc(NC(=O)c2ccc(-c3ccc(C(N)=O)cc3C)cc2)cc1N1CC[NH+](C)CC1 ZINC000001487796 194126019 /nfs/dbraw/zinc/12/60/19/194126019.db2.gz VFXRXIHKXXMGNA-UHFFFAOYSA-N 1 0 458.562 3.774 10 0 JHAERO COc1cc2c(cc1OC)[C@@H](C(=O)NCCC[NH+]1CCC(C)CC1)[C@@H](c1cccs1)N(C)C2=O ZINC000004760305 194395859 /nfs/dbraw/zinc/39/58/59/194395859.db2.gz YVNHWVBFZCBLLQ-DNQXCXABSA-N 1 0 485.650 3.914 10 0 JHAERO CCCOc1c(Br)cc(C[NH2+]CCCN2CCOCC2)cc1Br ZINC000020967566 195257317 /nfs/dbraw/zinc/25/73/17/195257317.db2.gz MATYJYGVPDTFGF-UHFFFAOYSA-N 1 0 450.215 3.812 10 0 JHAERO COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CC[NH+](Cc1cccn1-c1ccccn1)CC2 ZINC000014746851 523288618 /nfs/dbraw/zinc/28/86/18/523288618.db2.gz OLVVGCUJKXYJJM-UHFFFAOYSA-N 1 0 487.604 3.708 10 0 JHAERO COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@H+](C)CC3)N(Cc3cc(F)ccc3F)C2)cc1 ZINC000014964792 525109517 /nfs/dbraw/zinc/10/95/17/525109517.db2.gz QUOOKWZETQDWJV-VWNXMTODSA-N 1 0 475.605 3.873 10 0 JHAERO O=C(Nc1cnn(-c2ccc(C(=O)N[C@H]3CCC[N@H+](Cc4ccccc4)C3)cc2)c1)c1cccnc1 ZINC000012281512 527485569 /nfs/dbraw/zinc/48/55/69/527485569.db2.gz UETLHVGXZLEBKK-DEOSSOPVSA-N 1 0 480.572 3.914 10 0 JHAERO COc1cc(Br)cc(C[NH2+]CCCSc2nnnn2C)c1OCc1ccccc1 ZINC000010475437 555719160 /nfs/dbraw/zinc/71/91/60/555719160.db2.gz BVISEWGQMKFCPD-UHFFFAOYSA-N 1 0 478.416 3.832 10 0 JHAERO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(Cl)cc3)C[C@@H]1[C@H](C(=O)NC[C@@H]1CCCO1)C2 ZINC000035911137 569726369 /nfs/dbraw/zinc/72/63/69/569726369.db2.gz HLLITCPWUNKAPZ-JBRSBNLGSA-N 1 0 470.013 3.507 10 0 JHAERO COc1cc(OC)cc(-n2nc(C(=O)NCCC[NH+]3C[C@@H](C)C[C@H](C)C3)c3ccccc3c2=O)c1 ZINC000020804955 195228302 /nfs/dbraw/zinc/22/83/02/195228302.db2.gz IIJFNYINBGEOHB-OALUTQOASA-N 1 0 478.593 3.501 10 0 JHAERO COC[C@H]1CCC[N@H+](Cc2ccc3c(c2)CN(C(=O)COc2ccccc2Cl)CCO3)C1 ZINC000014991348 522832284 /nfs/dbraw/zinc/83/22/84/522832284.db2.gz NNGVIHJIAOMYDG-FQEVSTJZSA-N 1 0 458.986 3.998 10 0 JHAERO CN(CCC[NH+](C)C)C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1-c1ccco1 ZINC000012328124 524053490 /nfs/dbraw/zinc/05/34/90/524053490.db2.gz CHIGAQLPFIBPQO-UHFFFAOYSA-N 1 0 456.550 3.712 10 0 JHAERO CC(C)C[N@@H+]1CC[C@H]2[C@H](CCCN2C(=O)Cn2nc(Cc3ccccc3)c3ccccc3c2=O)C1 ZINC000020212540 555705975 /nfs/dbraw/zinc/70/59/75/555705975.db2.gz OAUIYNCAECLKFZ-KCWPFWIISA-N 1 0 472.633 3.956 10 0 JHAERO COc1ccc(C[NH+]2CCC(O)(c3ccc4oc(C(=O)NC[C@@H]5CCCO5)cc4c3)CC2)cc1OC ZINC000011782645 555813302 /nfs/dbraw/zinc/81/33/02/555813302.db2.gz DWWZDVYBBVPDKL-QFIPXVFZSA-N 1 0 494.588 3.842 10 0 JHAERO O=C(NC[C@@H]1CCCO1)c1cc2cc(C3(O)CC[NH+](Cc4ccc(F)cc4)CC3)ccc2o1 ZINC000012129285 555911004 /nfs/dbraw/zinc/91/10/04/555911004.db2.gz RKMNJBRTBSOKJG-QFIPXVFZSA-N 1 0 452.526 3.964 10 0 JHAERO Cc1cnc(-n2ncc(C(=O)N(C)C[C@H]3CCC[N@H+](C)C3)c2C2CC2)nc1-c1cccs1 ZINC000011995377 562958211 /nfs/dbraw/zinc/95/82/11/562958211.db2.gz NQVNQDNPUXBOQX-KRWDZBQOSA-N 1 0 450.612 3.990 10 0 JHAERO Cc1cc(-c2ccnc(-n3ncc(C(=O)NC[C@H]4CCC[N@@H+](C)C4)c3C3CC3)n2)c(C)s1 ZINC000011995820 562958264 /nfs/dbraw/zinc/95/82/64/562958264.db2.gz REAHBUFZPJQDCS-QGZVFWFLSA-N 1 0 450.612 3.957 10 0 JHAERO Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CC[NH2+]CC4)cn3)ncc12 ZINC000013641637 562980292 /nfs/dbraw/zinc/98/02/92/562980292.db2.gz DZCHDINWDGTTBZ-UHFFFAOYSA-N 1 0 484.402 3.526 10 0 JHAERO Cc1cc(N2CC[NH+](C)CC2)cc2nc(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c21 ZINC000038383419 563134111 /nfs/dbraw/zinc/13/41/11/563134111.db2.gz ABLYXLXBJMBVQN-JOCHJYFZSA-N 1 0 493.011 3.777 10 0 JHAERO COc1cc(C[N@@H+]2CCC[C@H](c3nc(SCCN4CCOCC4)ncc3C)C2)ccc1F ZINC000020915470 195246368 /nfs/dbraw/zinc/24/63/68/195246368.db2.gz XLQDSQFLKZZTOV-FQEVSTJZSA-N 1 0 460.619 3.737 10 0 JHAERO COCCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](CC[C@H](C)c1ccc(C)o1)CC2 ZINC000014754325 523800575 /nfs/dbraw/zinc/80/05/75/523800575.db2.gz XRUHGAZZTJAVTE-FQEVSTJZSA-N 1 0 479.621 3.994 10 0 JHAERO COc1ccc(CCN2C(=O)N(C(C)C)C(=O)C23CC[NH+](Cc2cccc(O)c2)CC3)cc1 ZINC000014754552 523944521 /nfs/dbraw/zinc/94/45/21/523944521.db2.gz RESUCPWWBROWMS-UHFFFAOYSA-N 1 0 451.567 3.651 10 0 JHAERO Cc1ccc(C)c(C[NH+]2CCC(O)(c3ccc4oc(C(=O)NC[C@@H]5COCCO5)cc4c3)CC2)c1 ZINC000014993124 524102293 /nfs/dbraw/zinc/10/22/93/524102293.db2.gz JQDIOYBPZWIGBH-XMMPIXPASA-N 1 0 478.589 3.678 10 0 JHAERO COc1ccccc1C[NH+]1CCC(O)(c2ccc3oc(C(=O)NC[C@H]4CCCO4)cc3c2)CC1 ZINC000014971836 524450488 /nfs/dbraw/zinc/45/04/88/524450488.db2.gz MFUSXZXOGLELIB-JOCHJYFZSA-N 1 0 464.562 3.834 10 0 JHAERO c1ccc(-n2nnnc2Oc2cccc(C[NH2+]CCCSc3nnnn3-c3ccccc3)c2)cc1 ZINC000013729559 555602563 /nfs/dbraw/zinc/60/25/63/555602563.db2.gz BUPSUBZRWILNLT-UHFFFAOYSA-N 1 0 485.577 3.702 10 0 JHAERO COc1cccc(-c2nn(C)c3sc(C(=O)NCCN4CC[NH+](Cc5ccccc5)CC4)cc23)c1 ZINC000020233485 555724224 /nfs/dbraw/zinc/72/42/24/555724224.db2.gz QXMVAVLCOVBDHA-UHFFFAOYSA-N 1 0 489.645 3.858 10 0 JHAERO Cc1cnc(-n2ncc(C(=O)N(C)C[C@@H]3CCC[N@H+](C)C3)c2C2CC2)nc1-c1cccs1 ZINC000011995376 562958225 /nfs/dbraw/zinc/95/82/25/562958225.db2.gz NQVNQDNPUXBOQX-QGZVFWFLSA-N 1 0 450.612 3.990 10 0 JHAERO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@@H]([NH2+]CCO)C[C@@H](c3ccc(Cl)c(F)c3)N21 ZINC000012603192 195048305 /nfs/dbraw/zinc/04/83/05/195048305.db2.gz XGUFZHQNRYOPGP-FDMHNHSTSA-N 1 0 471.960 3.887 10 0 biogenic JHAERO CCCn1nc(C(=O)N2CCCC2)c2c1CC[C@H]([NH+]1CCN(c3ccccc3OCC)CC1)C2 ZINC000014732020 521664552 /nfs/dbraw/zinc/66/45/52/521664552.db2.gz OWSCVGRJVDPMFV-NRFANRHFSA-N 1 0 465.642 3.607 10 0 JHAERO COc1ccc(CC[NH2+]Cc2ccc(Oc3nnnn3-c3ccccc3)c(OC)c2)cc1OC ZINC000013729700 555602825 /nfs/dbraw/zinc/60/28/25/555602825.db2.gz QNNOMWIEOIBFEJ-UHFFFAOYSA-N 1 0 461.522 3.813 10 0 JHAERO CCOC(=O)N1CCN(c2nc3cc(OC)c(OC)cc3cc2C[NH2+]Cc2cccs2)CC1 ZINC000011999943 555882194 /nfs/dbraw/zinc/88/21/94/555882194.db2.gz DWHNWHROGIRSGO-UHFFFAOYSA-N 1 0 470.595 3.882 10 0 JHAERO [NH3+]CCc1cc(I)c(Oc2ccc(O)cc2)c(I)c1 ZINC000013681010 562984081 /nfs/dbraw/zinc/98/40/81/562984081.db2.gz VRTFFYRVOATSBT-UHFFFAOYSA-N 1 0 481.071 3.895 10 0 in-vitro JHAERO COc1cc2c(cc1OC)[C@@H](C(=O)NCCC[NH+]1CCC(C)CC1)[C@H](c1cccs1)N(C)C2=O ZINC000004760307 194395873 /nfs/dbraw/zinc/39/58/73/194395873.db2.gz YVNHWVBFZCBLLQ-RPWUZVMVSA-N 1 0 485.650 3.914 10 0 JHAERO O[C@H]1CC[C@@H](Cc2cc(CN3CCN(c4ccccc4)CC3)on2)O[C@@H]1C[NH2+]CC1CCCCC1 ZINC000096296059 130051730 /nfs/dbraw/zinc/05/17/30/130051730.db2.gz HFHGVFVXYOAEGB-RZDMPUFOSA-N 1 0 482.669 3.618 10 0 JHAERO COc1ccc(OC)c(C[NH+]2CCC(O)(c3ccc4oc(C(=O)NC[C@H]5CCCO5)cc4c3)CC2)c1 ZINC000012244099 524824644 /nfs/dbraw/zinc/82/46/44/524824644.db2.gz XCFIEJBBHLACBH-HSZRJFAPSA-N 1 0 494.588 3.842 10 0 JHAERO Cc1ccc(/C=C/C(=O)NCCC[NH+]2CCN(CCCNC(=O)/C=C\c3ccc(C)cc3)CC2)cc1 ZINC000033456353 525950875 /nfs/dbraw/zinc/95/08/75/525950875.db2.gz GCOPKPUYCKRHKU-VCFJNTAESA-N 1 0 488.676 3.660 10 0 JHAERO Cn1nnnc1SCC[NH2+]Cc1ccc(-c2ccc(Br)cc2Br)o1 ZINC000013730702 555603479 /nfs/dbraw/zinc/60/34/79/555603479.db2.gz LHONHLJXVGBSBT-UHFFFAOYSA-N 1 0 473.194 3.877 10 0 JHAERO O=C(C1CCC1)N1CCC([NH+]2CCC(C(=O)N3CCC(Cc4ccccc4)CC3)CC2)CC1 ZINC000034912383 569671579 /nfs/dbraw/zinc/67/15/79/569671579.db2.gz UTDQDICXLZMCDH-UHFFFAOYSA-N 1 0 451.655 3.971 10 0 JHAERO CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1[C@H](O)c4ccc(O)c5c4[C@@]3(CC[N@@H+]1CC1CC1)[C@H]2O5 ZINC000065742812 569676639 /nfs/dbraw/zinc/67/66/39/569676639.db2.gz PORXCRSLPBANJT-PIGXKHOMSA-N 1 0 483.649 3.905 10 0 in-vitro JHAERO COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@H+](C)CC3)N(Cc3cccc(OC)c3)C2)cc1 ZINC000012278842 525109178 /nfs/dbraw/zinc/10/91/78/525109178.db2.gz QOHNNJUCXUBXJB-RPBOFIJWSA-N 1 0 469.651 3.603 10 0 JHAERO COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)N4CC[NH+](C5CCCCC5)CC4)c3C)ncc1CC2 ZINC000014883135 525505726 /nfs/dbraw/zinc/50/57/26/525505726.db2.gz QRIVWXLTOYYHCD-UHFFFAOYSA-N 1 0 486.620 3.835 10 0 JHAERO Cc1nc(N2CCC([N@@H+]3CCC[C@@H](C(=O)CC(C)C)C3)CC2)nc2cc(S(C)(=O)=O)ccc12 ZINC000014991836 526963366 /nfs/dbraw/zinc/96/33/66/526963366.db2.gz OQEHTHAXODKAAV-LJQANCHMSA-N 1 0 472.655 3.638 10 0 JHAERO CCc1nnc(OCC(=O)NC2CC[NH+](Cc3ccccc3)CC2)c2cc3cc(F)ccc3n21 ZINC000008912004 554801404 /nfs/dbraw/zinc/80/14/04/554801404.db2.gz AZVFHSYZGNWZMR-UHFFFAOYSA-N 1 0 461.541 3.744 10 0 JHAERO CCOc1cc(CNCCC[NH2+]CCO)cc(Br)c1OCc1ccc(C)cc1 ZINC000013733230 555604809 /nfs/dbraw/zinc/60/48/09/555604809.db2.gz XBQBVSFBMGXYGT-UHFFFAOYSA-N 1 0 451.405 3.797 10 0 JHAERO O=C(CC1CCCC1)Nc1cccc(N2CCC([NH+]3CCC(C(=O)N4CCOCC4)CC3)CC2)c1 ZINC000012156372 555928318 /nfs/dbraw/zinc/92/83/18/555928318.db2.gz YORGTONTFCTFSU-UHFFFAOYSA-N 1 0 482.669 3.745 10 0 JHAERO CC[NH+](CC)CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccc(OC)c(OC)c1)S2 ZINC000003062698 194222768 /nfs/dbraw/zinc/22/27/68/194222768.db2.gz QHLUEYJHHFKGGV-HMAPJEAMSA-N 1 0 455.580 3.861 10 0 JHAERO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@H]2C[C@@H]([NH2+]CCNC(C)=O)C[C@@H](c3cccc(Cl)c3)N12 ZINC000012602994 195048052 /nfs/dbraw/zinc/04/80/52/195048052.db2.gz QZIDWNJPYWYCNN-KMAVCZJNSA-N 1 0 495.023 3.892 10 0 biogenic JHAERO Cc1cnc(SCCN2CCOCC2)nc1[C@H]1CCCN(Cc2cc3c(cc2Cl)OCO3)C1 ZINC000020777728 195224055 /nfs/dbraw/zinc/22/40/55/195224055.db2.gz BAPDSWROLMOJFY-SFHVURJKSA-N 1 0 491.057 3.971 10 0 JHAERO COc1cc(Br)cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)c1OC ZINC000020933900 195252156 /nfs/dbraw/zinc/25/21/56/195252156.db2.gz RNWLTGIDCQPKLX-UHFFFAOYSA-N 1 0 464.389 3.714 10 0 JHAERO CCn1nc(C(=O)NCc2ccncc2)c2c1CC[C@@H]([NH2+]Cc1ccc(C(F)(F)F)cc1)C2 ZINC000014746459 523612748 /nfs/dbraw/zinc/61/27/48/523612748.db2.gz YTFIUWDSTHIXNX-LJQANCHMSA-N 1 0 457.500 3.894 10 0 JHAERO COCCN1C(=O)N(Cc2cccnc2)C(=O)C12CC[NH+](Cc1ccc(-c3ccco3)cc1)CC2 ZINC000014753629 523803153 /nfs/dbraw/zinc/80/31/53/523803153.db2.gz LDPOGJMJLPKDTG-UHFFFAOYSA-N 1 0 474.561 3.787 10 0 JHAERO COc1cccc(OC[C@H](O)CNC(=O)CC[N@H+]2Cc3ccccc3O[C@H](c3ccccc3)C2)c1 ZINC000014998034 526235540 /nfs/dbraw/zinc/23/55/40/526235540.db2.gz ARNUQRQSDKFAQI-KCWPFWIISA-N 1 0 476.573 3.577 10 0 JHAERO COc1cccc(CN2C[C@@H]([NH2+]Cc3ccccc3C(F)(F)F)C[C@H]2C(=O)NC(C)C)c1OC ZINC000020256475 555743854 /nfs/dbraw/zinc/74/38/54/555743854.db2.gz HHEXXIZLNNIXTJ-FPOVZHCZSA-N 1 0 479.543 3.980 10 0 JHAERO COc1ccc(CN(C[C@@H]2CCCO2)C(=S)NC2CC(C)(C)[NH2+]C(C)(C)C2)c(OC)c1OC ZINC000020568249 555821809 /nfs/dbraw/zinc/82/18/09/555821809.db2.gz CIQCDDMEGAEFFD-IBGZPJMESA-N 1 0 479.687 3.877 10 0 JHAERO C[N@H+](Cc1ccc(OCCN2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000015000858 555845397 /nfs/dbraw/zinc/84/53/97/555845397.db2.gz NJCQTDRCOQHRGD-NDEPHWFRSA-N 1 0 488.632 3.569 10 0 JHAERO Cc1cc(-c2ccnc(-n3ncc(C(=O)NC[C@@H]4CCC[N@@H+](C)C4)c3C3CC3)n2)c(C)s1 ZINC000011995819 562958256 /nfs/dbraw/zinc/95/82/56/562958256.db2.gz REAHBUFZPJQDCS-KRWDZBQOSA-N 1 0 450.612 3.957 10 0 JHAERO Cc1nn(-c2ccc(F)cc2)c2nc(N3CCC[C@H](C(=O)NCC[NH+]4CCCCC4)C3)sc12 ZINC000065081494 569660127 /nfs/dbraw/zinc/66/01/27/569660127.db2.gz QALLWJZZLBVNHO-SFHVURJKSA-N 1 0 470.618 3.748 10 0 JHAERO CC(C)(C)[C@@](C)(O)[C@H]1C[C@]23CC[C@]1(O)[C@@H]1Oc4c5c(ccc4O)C[C@H]2[N@@H+](CC2CC2)CC[C@]513 ZINC000077287181 569705414 /nfs/dbraw/zinc/70/54/14/569705414.db2.gz PVQDTNRTSUTFFF-JOJQJKSDSA-N 1 0 453.623 3.760 10 0 in-vitro JHAERO C[NH+](C)CCNC(=O)c1ccc(Cn2ccs/c2=N\C(=O)c2ccc(Cl)c(Cl)c2)cc1 ZINC000037435934 569789999 /nfs/dbraw/zinc/78/99/99/569789999.db2.gz DQTZJAOCDZWBKI-ROMGYVFFSA-N 1 0 477.417 3.937 10 0 JHAERO O=C(COc1ccccc1)NC1CCN(c2ccccc2C(=O)N2CC[NH+](C3CCCC3)CC2)CC1 ZINC000037524981 569793439 /nfs/dbraw/zinc/79/34/39/569793439.db2.gz BSRXPEJLKKNPSS-UHFFFAOYSA-N 1 0 490.648 3.551 10 0 JHAERO C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3c(c4c5c(c6c7c(n2c6c41)CCCC7)C(=O)NC5)CCCC3 ZINC000016052719 522400835 /nfs/dbraw/zinc/40/08/35/522400835.db2.gz VJTABXDSZIOUGU-FYTWVXJKSA-N 1 0 474.605 3.805 10 0 investigational JHAERO COCCN1C(=O)N(Cc2cccc3ccccc32)C(=O)C12CC[NH+]([C@H]1CCSC1)CC2 ZINC000014749936 523802253 /nfs/dbraw/zinc/80/22/53/523802253.db2.gz PYPVDOPRGNNNFE-NRFANRHFSA-N 1 0 453.608 3.591 10 0 JHAERO Cn1c2ccc([C@H](O)COc3ccc(C[NH2+]CCc4ccc(Cl)cc4)cc3)cc2n(C)c1=O ZINC000013721369 555596865 /nfs/dbraw/zinc/59/68/65/555596865.db2.gz IVZMVMKTCILNTD-RUZDIDTESA-N 1 0 465.981 3.975 10 0 JHAERO C[C@H]1CN(c2nc3ccccc3c3nnc(-c4ccco4)n32)CC[N@@H+]1Cc1ccc2c(c1)OCO2 ZINC000034707991 569650041 /nfs/dbraw/zinc/65/00/41/569650041.db2.gz KJIOLGSUXHDHKB-KRWDZBQOSA-N 1 0 468.517 3.977 10 0 JHAERO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(Cl)cc3)C[C@@H]1[C@@H](C(=O)NC[C@@H]1CCCO1)C2 ZINC000169678895 569869301 /nfs/dbraw/zinc/86/93/01/569869301.db2.gz HLLITCPWUNKAPZ-SONWIMMPSA-N 1 0 470.013 3.507 10 0 JHAERO CC1(C)O[C@H]2O[C@@H]([C@@H]([NH3+])COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H](O)[C@@H]2O1 ZINC000044960153 520612698 /nfs/dbraw/zinc/61/26/98/520612698.db2.gz QDIJKOKPHRCUSP-WBAQKLHDSA-N 1 0 461.558 3.560 10 0 in-vitro JHAERO COc1cc2nc(N(C)C)c(CN(CC[NH+](C)C)C(=O)c3ccccc3F)cc2c(OC)c1OC ZINC000014962235 523067960 /nfs/dbraw/zinc/06/79/60/523067960.db2.gz BMRDVRKVKWBFJM-UHFFFAOYSA-N 1 0 484.572 3.670 10 0 JHAERO Cn1nc(C(=O)NCc2ccccc2)c2c1CCN(Cc1ccc(C[NH+]3CCCCC3)s1)C2 ZINC000014746362 527546280 /nfs/dbraw/zinc/54/62/80/527546280.db2.gz HPPYHSFMFSGLGO-UHFFFAOYSA-N 1 0 463.651 3.956 10 0 JHAERO COc1cccc(C[NH+]2CCC(O)(c3ccc4oc(C(=O)NC[C@@H]5CCCO5)cc4c3)CC2)c1 ZINC000020256555 555744102 /nfs/dbraw/zinc/74/41/02/555744102.db2.gz CRYZEZCDINCVRF-QHCPKHFHSA-N 1 0 464.562 3.834 10 0 JHAERO Cc1ccc([C@@H]2c3cc(O[C@H](C)C(=O)NCC[NH+]4CCCC4)ccc3CCN2C(=O)C2CC2)cc1 ZINC000034686386 569645290 /nfs/dbraw/zinc/64/52/90/569645290.db2.gz QBJOFOVSRJNMNG-JIPXPUAJSA-N 1 0 475.633 3.858 10 0 JHAERO COc1cc2c(cc1OC)[C@H](C(=O)NCCC[NH+]1CCC(C)CC1)[C@@H](c1cccs1)N(C)C2=O ZINC000004760306 194395886 /nfs/dbraw/zinc/39/58/86/194395886.db2.gz YVNHWVBFZCBLLQ-BJKOFHAPSA-N 1 0 485.650 3.914 10 0 JHAERO COc1cc(OC)cc(-n2nc(C(=O)NCCC[NH+]3C[C@H](C)C[C@@H](C)C3)c3ccccc3c2=O)c1 ZINC000020804952 195228393 /nfs/dbraw/zinc/22/83/93/195228393.db2.gz IIJFNYINBGEOHB-RTBURBONSA-N 1 0 478.593 3.501 10 0 JHAERO Cc1cnc(SCCN2CCOCC2)nc1[C@@H]1CCCN(Cc2cc3c(cc2Cl)OCO3)C1 ZINC000020777721 195224202 /nfs/dbraw/zinc/22/42/02/195224202.db2.gz BAPDSWROLMOJFY-GOSISDBHSA-N 1 0 491.057 3.971 10 0 JHAERO CCn1nc(C(=O)NCc2ccncc2)c2c1CC[C@H]([NH2+]Cc1ccc(C(F)(F)F)cc1)C2 ZINC000014746458 523611793 /nfs/dbraw/zinc/61/17/93/523611793.db2.gz YTFIUWDSTHIXNX-IBGZPJMESA-N 1 0 457.500 3.894 10 0 JHAERO COCCN1C(=O)N(Cc2cccc3ccccc32)C(=O)C12CC[NH+]([C@@H]1CCSC1)CC2 ZINC000014749935 523801814 /nfs/dbraw/zinc/80/18/14/523801814.db2.gz PYPVDOPRGNNNFE-OAQYLSRUSA-N 1 0 453.608 3.591 10 0 JHAERO O=C(NCc1ccccc1F)c1ccc(N2CCC([N@@H+]3CCCN(c4ncccn4)CC3)CC2)cc1 ZINC000012247480 526752564 /nfs/dbraw/zinc/75/25/64/526752564.db2.gz QYPXTEYDBZXAAK-UHFFFAOYSA-N 1 0 488.611 3.727 10 0 JHAERO Cc1nc(N2CCC[C@H]([NH2+]Cc3ccc(F)c(F)c3)CC2)nc2cc(S(C)(=O)=O)ccc12 ZINC000011784041 555815470 /nfs/dbraw/zinc/81/54/70/555815470.db2.gz OCFGUBGOSHHISU-KRWDZBQOSA-N 1 0 460.550 3.769 10 0 JHAERO COc1ccc2c(c1)CCc1cnc(-n3ncc(C(=O)N4CC[NH+](C5CCCCC5)CC4)c3C)nc1-2 ZINC000015008768 555853076 /nfs/dbraw/zinc/85/30/76/555853076.db2.gz DNVMUVDCFOGMGV-UHFFFAOYSA-N 1 0 486.620 3.835 10 0 JHAERO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(Cl)cc3)C[C@@H]1[C@H](C(=O)NC[C@H]1CCCO1)C2 ZINC000245279540 570061602 /nfs/dbraw/zinc/06/16/02/570061602.db2.gz HLLITCPWUNKAPZ-VDKIKQQVSA-N 1 0 470.013 3.507 10 0 JHAERO Cc1ccc(C)c(C[NH+]2CCC(O)(c3ccc4oc(C(=O)NC[C@H]5COCCO5)cc4c3)CC2)c1 ZINC000014993126 524102240 /nfs/dbraw/zinc/10/22/40/524102240.db2.gz JQDIOYBPZWIGBH-DEOSSOPVSA-N 1 0 478.589 3.678 10 0 JHAERO Cc1c(C(=O)N2CCC([N@@H+]3CCc4ccccc4C3)CC2)sc2ncnc(N[C@H]3CCOC3)c12 ZINC000014974897 525570227 /nfs/dbraw/zinc/57/02/27/525570227.db2.gz BRYGTXXDWHKUHD-FQEVSTJZSA-N 1 0 477.634 3.863 10 0 JHAERO O=C(C[C@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O)N1CCC[N@H+](Cc2cccs2)CC1 ZINC000014884722 527189608 /nfs/dbraw/zinc/18/96/08/527189608.db2.gz SUXRIXRMGKAKSV-HHHXNRCGSA-N 1 0 497.636 3.951 10 0 JHAERO Cc1nn(-c2ccc(F)cc2)c2nc(N3CCC[C@@H](C(=O)NCC[NH+]4CCCCC4)C3)sc12 ZINC000065081496 527529796 /nfs/dbraw/zinc/52/97/96/527529796.db2.gz QALLWJZZLBVNHO-GOSISDBHSA-N 1 0 470.618 3.748 10 0 JHAERO CC1(C)O[C@H]2O[C@@H]([C@H]([NH3+])COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H](O)[C@@H]2O1 ZINC000013348271 555378246 /nfs/dbraw/zinc/37/82/46/555378246.db2.gz QDIJKOKPHRCUSP-ABYVZCGDSA-N 1 0 461.558 3.560 10 0 in-vitro JHAERO Cn1c2ccc([C@@H](O)COc3ccc(C[NH2+]CCc4ccc(Cl)cc4)cc3)cc2n(C)c1=O ZINC000013721363 555596879 /nfs/dbraw/zinc/59/68/79/555596879.db2.gz IVZMVMKTCILNTD-VWLOTQADSA-N 1 0 465.981 3.975 10 0 JHAERO CCOc1c(C[NH2+]CCSc2nnnn2-c2ccccc2)cc(Br)cc1OC ZINC000010475407 555718919 /nfs/dbraw/zinc/71/89/19/555718919.db2.gz BJXSOWVIRQRWFR-UHFFFAOYSA-N 1 0 464.389 3.714 10 0 JHAERO COCCNC(=O)[C@@H]1C[C@H]([NH2+]Cc2cccc(C(F)(F)F)c2)CN1Cc1cccc(Cl)c1 ZINC000032565295 556445194 /nfs/dbraw/zinc/44/51/94/556445194.db2.gz WFOPJNHILWZHEQ-SFTDATJTSA-N 1 0 469.935 3.854 10 0 JHAERO Cc1s/c(=N\C(=O)c2cccc(C)c2)n(Cc2ccc(C(=O)NCC[NH+](C)C)cc2)c1C ZINC000095927247 569730491 /nfs/dbraw/zinc/73/04/91/569730491.db2.gz AYPZLZJYRWDBKE-RFBIWTDZSA-N 1 0 450.608 3.556 10 0 JHAERO COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)o2)cc1 ZINC000020735486 195212468 /nfs/dbraw/zinc/21/24/68/195212468.db2.gz OOLZELRERXKFIL-UHFFFAOYSA-N 1 0 468.575 3.657 10 0 JHAERO CC(C)[NH+]1CCC(NC(=O)c2cc3ccccc3n2CC(=O)Nc2ccc(Cl)cn2)CC1 ZINC000014959798 519672082 /nfs/dbraw/zinc/67/20/82/519672082.db2.gz ILRJJEMRKWAJMZ-UHFFFAOYSA-N 1 0 453.974 3.931 10 0 JHAERO CC(C)NC(=O)CC[C@H]1C[N@H+](Cc2ccncc2)CC[C@H]1N1CCN(c2ccccc2F)CC1 ZINC000014888424 519704113 /nfs/dbraw/zinc/70/41/13/519704113.db2.gz VSFOVXNOTFVFIV-UKILVPOCSA-N 1 0 467.633 3.538 10 0 JHAERO COCCN1C(=O)N(CCc2ccccc2)C2(CC[NH+](Cc3c[nH]c4ccccc34)CC2)C1=O ZINC000014542729 523802204 /nfs/dbraw/zinc/80/22/04/523802204.db2.gz MKDFIRVRUCOZRF-UHFFFAOYSA-N 1 0 460.578 3.656 10 0 JHAERO CCOc1cccc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)c1OCc1ccccc1F ZINC000013729974 555602907 /nfs/dbraw/zinc/60/29/07/555602907.db2.gz VSEDKLHPBUMFQJ-UHFFFAOYSA-N 1 0 458.555 3.783 10 0 JHAERO CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](Cc1cccn1-c1nccs1)CC2 ZINC000014541052 555831365 /nfs/dbraw/zinc/83/13/65/555831365.db2.gz KAVMRRGFUJNEIZ-UHFFFAOYSA-N 1 0 475.618 3.720 10 0 JHAERO COc1cccc(-c2nc3ccc(OCCC[NH+]4CCCCC4)cc3c(=O)n2CC(=O)NC(C)C)c1 ZINC000038228094 563133473 /nfs/dbraw/zinc/13/34/73/563133473.db2.gz NQOZPTYIJQUKTJ-UHFFFAOYSA-N 1 0 492.620 3.852 10 0 JHAERO COc1ccccc1N1CC[NH+](CCCCNS(=O)(=O)c2cccc3c2cccc3N(C)C)CC1 ZINC000004475343 194390845 /nfs/dbraw/zinc/39/08/45/194390845.db2.gz GZQHTWYWDSMEAW-UHFFFAOYSA-N 1 0 496.677 3.795 10 0 JHAERO COc1cc(C[NH2+]CCSc2nnnn2C)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873858 195235413 /nfs/dbraw/zinc/23/54/13/195235413.db2.gz DQXJZUATCPTIAD-UHFFFAOYSA-N 1 0 478.416 3.751 10 0 JHAERO CC(C)[NH2+][C@H]1C[C@@H](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)N(Cc2ccccc2)C1 ZINC000019836406 519738985 /nfs/dbraw/zinc/73/89/85/519738985.db2.gz DWWLGVXXNVQKBW-UPVQGACJSA-N 1 0 474.571 3.995 10 0 JHAERO COC(=O)CC[C@H]1C[N@H+](Cc2cccc(F)c2)CC[C@H]1N1CCN(c2ccccc2F)CC1 ZINC000015068565 555868417 /nfs/dbraw/zinc/86/84/17/555868417.db2.gz MMITUQZCKLTNMX-XUZZJYLKSA-N 1 0 457.565 3.931 10 0 JHAERO COc1cc2nc(N3CCOCC3)nc(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC ZINC000036382103 563127955 /nfs/dbraw/zinc/12/79/55/563127955.db2.gz VNFLAUPKYSXJGU-UHFFFAOYSA-N 1 0 463.582 3.560 10 0 JHAERO CC[N@@H+]1CCC[C@H]1CNC(=O)C1CCN(c2nc3ccccc3n(Cc3ccc(C)cc3)c2=O)CC1 ZINC000064873900 569641219 /nfs/dbraw/zinc/64/12/19/569641219.db2.gz WZDNTSZMRYNRLG-DEOSSOPVSA-N 1 0 487.648 3.570 10 0 JHAERO Nc1c2c(nn1-c1ccc(Cl)cc1)nc(NCC[NH+]1CCCC1)nc2-c1ccc2c(c1)OCO2 ZINC000037375995 569784356 /nfs/dbraw/zinc/78/43/56/569784356.db2.gz CGPLLZAUVYHWRX-UHFFFAOYSA-N 1 0 477.956 3.955 10 0 JHAERO CCCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H]([NH+]1CCN(c3ccccc3OCC)CC1)C2 ZINC000014732022 521664298 /nfs/dbraw/zinc/66/42/98/521664298.db2.gz OWSCVGRJVDPMFV-OAQYLSRUSA-N 1 0 465.642 3.607 10 0 JHAERO COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CC[NH+](C/C(C)=C/c1ccco1)CC2 ZINC000014536387 555825665 /nfs/dbraw/zinc/82/56/65/555825665.db2.gz VMQPPLAQGSZADE-CAPFRKAQSA-N 1 0 467.566 3.637 10 0 JHAERO O=C(c1ccc(N2CCC([NH+]3CCN(C/C=C/c4ccccc4)CC3)CC2)cc1)N1CCC[C@@H](O)C1 ZINC000022917729 555971303 /nfs/dbraw/zinc/97/13/03/555971303.db2.gz GCZKIDJGDYCXOQ-VSFUMNRQSA-N 1 0 488.676 3.583 10 0 JHAERO CC(C)[C@@H](C[N@@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@@H]1Cc2ccc(O)cc2CN1 ZINC000013523909 562971235 /nfs/dbraw/zinc/97/12/35/562971235.db2.gz ZLVXBBHTMQJRSX-NHJHCIEMSA-N 1 0 465.638 3.553 10 0 JHAERO Cc1ccc([C@@H]2c3cc(O[C@@H](C)C(=O)NCC[NH+]4CCCC4)ccc3CCN2C(=O)C2CC2)cc1 ZINC000034686384 569645311 /nfs/dbraw/zinc/64/53/11/569645311.db2.gz QBJOFOVSRJNMNG-KDYSTLNUSA-N 1 0 475.633 3.858 10 0 JHAERO CC1(C)[C@@H]2C[C@H]1C(C[N@@H+]1CCOc3ccc(CN4CCN(c5ncccn5)CC4)cc3C1)=CC2 ZINC000014967752 520645379 /nfs/dbraw/zinc/64/53/79/520645379.db2.gz WPRZDKOUKHMMLN-DQEYMECFSA-N 1 0 459.638 3.986 10 0 JHAERO COc1cc(CN2C(=O)CC[C@@H]3C[N@H+](C4Cc5ccccc5C4)CC[C@@H]32)cc(OC)c1OC ZINC000012245977 522364380 /nfs/dbraw/zinc/36/43/80/522364380.db2.gz FUSIELFBDYLIRC-GGAORHGYSA-N 1 0 450.579 3.693 10 0 JHAERO COc1ccc(OC)c(C[NH+]2CCC(O)(c3ccc4oc(C(=O)NC[C@@H]5CCCO5)cc4c3)CC2)c1 ZINC000012244098 524826102 /nfs/dbraw/zinc/82/61/02/524826102.db2.gz XCFIEJBBHLACBH-QHCPKHFHSA-N 1 0 494.588 3.842 10 0 JHAERO Cc1nc(N2CCC([NH+]3CCC(Oc4ccccc4F)CC3)CC2)nc2cc(S(C)(=O)=O)ccc12 ZINC000014987995 526963043 /nfs/dbraw/zinc/96/30/43/526963043.db2.gz JMPDACAGSCOUQU-UHFFFAOYSA-N 1 0 498.624 3.993 10 0 JHAERO OCC[NH2+]CCCNCc1cc(Br)c(OCc2ccccc2)c(Br)c1 ZINC000013733313 555604803 /nfs/dbraw/zinc/60/48/03/555604803.db2.gz LYZHRIBDSQZOPX-UHFFFAOYSA-N 1 0 472.221 3.852 10 0 JHAERO Cc1cc(C)n(CCC[NH2+]Cc2cc3cc4c(cc3n(Cc3cccc(F)c3)c2=O)OCO4)n1 ZINC000015003266 555848305 /nfs/dbraw/zinc/84/83/05/555848305.db2.gz AIHARLSSODAORB-UHFFFAOYSA-N 1 0 462.525 3.911 10 0 JHAERO O=C(NC[C@@H]1CCCO1)c1cc2cc(C3(O)CC[NH+](Cc4ccc5c(c4)OCO5)CC3)ccc2o1 ZINC000012037323 555890401 /nfs/dbraw/zinc/89/04/01/555890401.db2.gz QRQBZTCKTWHYHZ-NRFANRHFSA-N 1 0 478.545 3.554 10 0 JHAERO O=C(c1ccc(N2CCC([NH+]3CCN(C/C=C/c4ccccc4)CC3)CC2)cc1)N1CCC[C@H](O)C1 ZINC000022917735 555971536 /nfs/dbraw/zinc/97/15/36/555971536.db2.gz GCZKIDJGDYCXOQ-NWORQVMXSA-N 1 0 488.676 3.583 10 0 JHAERO Cc1nc2ccccn2c(=O)c1CC[NH+]1CCC(Nc2nc3cccnc3n2Cc2ccco2)CC1 ZINC000004214938 562932697 /nfs/dbraw/zinc/93/26/97/562932697.db2.gz LNSHWIZFFHXFPQ-UHFFFAOYSA-N 1 0 483.576 3.508 10 0 in-man JHAERO CC[NH+](CC)CC(=O)N1N=C(c2ccc(OC)cc2OC)C[C@@H]1c1ccc(OC)cc1OC ZINC000036343272 569766399 /nfs/dbraw/zinc/76/63/99/569766399.db2.gz HLUXBGPNPUSJAL-JOCHJYFZSA-N 1 0 455.555 3.741 10 0 JHAERO COc1cc(Br)cc(C(=O)NC[C@H]2CCC[N@@H+]2Cc2ccc(F)cc2)c1OC ZINC000003785274 194361560 /nfs/dbraw/zinc/36/15/60/194361560.db2.gz OHMIBGFTDCPQGJ-QGZVFWFLSA-N 1 0 451.336 4.000 10 0 JHAERO CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCC[N@H+](C)Cc3ccccc3)c21 ZINC000004758316 194395170 /nfs/dbraw/zinc/39/51/70/194395170.db2.gz AUHWRGVEJFDPBT-UHFFFAOYSA-N 1 0 494.455 3.549 10 0 JHAERO COc1cc2c(cc1OC)[C@H](C(=O)NCCC[NH+]1CCC(C)CC1)[C@H](c1cccs1)N(C)C2=O ZINC000004760308 194395940 /nfs/dbraw/zinc/39/59/40/194395940.db2.gz YVNHWVBFZCBLLQ-ZEQRLZLVSA-N 1 0 485.650 3.914 10 0 JHAERO C[NH+](C)CCNC(=O)c1ccc(CSc2nc(-c3ccccc3)cc(N3CCCC3)n2)o1 ZINC000036038837 521786339 /nfs/dbraw/zinc/78/63/39/521786339.db2.gz NAWPPYSVFURNHA-UHFFFAOYSA-N 1 0 451.596 3.921 10 0 JHAERO COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@H+](C)CC3)N(Cc3cc(OC)ccc3OC)C2)cc1 ZINC000014979725 525109574 /nfs/dbraw/zinc/10/95/74/525109574.db2.gz RMWOMQUSMMNNGY-RPBOFIJWSA-N 1 0 499.677 3.612 10 0 JHAERO CC1(C)O[C@H]2O[C@@H]([C@@H]([NH3+])COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@@H]2O1 ZINC000014418339 555813906 /nfs/dbraw/zinc/81/39/06/555813906.db2.gz QDIJKOKPHRCUSP-QJJBCJIQSA-N 1 0 461.558 3.560 10 0 in-vitro JHAERO Cc1oc(-c2cccc(NC(=O)[C@H]3CCC[N@@H+](C)C3)c2)nc1CNC(=O)c1coc2c1C(=O)CCC2 ZINC000012005047 555883490 /nfs/dbraw/zinc/88/34/90/555883490.db2.gz FSUJLVNWOVTEEK-SFHVURJKSA-N 1 0 490.560 3.972 10 0 JHAERO Cc1nc2ccccc2nc1C[NH+]1CCC2(C[C@@H]2C(=O)N2CCN(c3ccccc3)CC2)CC1 ZINC000012132628 555912286 /nfs/dbraw/zinc/91/22/86/555912286.db2.gz UCMFGDFIGVUHJN-HSZRJFAPSA-N 1 0 455.606 3.889 10 0 JHAERO COc1cc(Cl)cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)c1OCc1ccccc1 ZINC000020476723 522541541 /nfs/dbraw/zinc/54/15/41/522541541.db2.gz UHFLKSJJDPQHEY-UHFFFAOYSA-N 1 0 460.983 3.907 10 0 JHAERO COc1cc(CNCCC[NH2+]CCO)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000013732794 555604346 /nfs/dbraw/zinc/60/43/46/555604346.db2.gz MTLRWKTYVHYDIT-UHFFFAOYSA-N 1 0 457.796 3.752 10 0 JHAERO COc1ccc(CN(C[C@H]2CCCO2)C(=S)NC2CC(C)(C)[NH2+]C(C)(C)C2)c(OC)c1OC ZINC000020568250 555821797 /nfs/dbraw/zinc/82/17/97/555821797.db2.gz CIQCDDMEGAEFFD-LJQANCHMSA-N 1 0 479.687 3.877 10 0 JHAERO Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCC[NH+]3CCCC3)ccc2N2CCCCC2)cc1 ZINC000004001633 194368300 /nfs/dbraw/zinc/36/83/00/194368300.db2.gz AVRAMRQSBFHWII-UHFFFAOYSA-N 1 0 470.639 3.612 10 0 aggregator JHAERO CCCCN(C)C(=O)c1cc(NS(=O)(=O)c2ccc(F)c(Cl)c2)ccc1N1CC[NH2+]CC1 ZINC000033121268 520392845 /nfs/dbraw/zinc/39/28/45/520392845.db2.gz BVNRQMJKXWXVFW-UHFFFAOYSA-N 1 0 483.009 3.562 10 0 JHAERO O=C(c1ccc2c(=O)[nH]c3c(-c4cccc(F)c4)nnn3c2c1)N1CC[NH+](C2CCCCC2)CC1 ZINC000033249247 526720630 /nfs/dbraw/zinc/72/06/30/526720630.db2.gz ZBOXXLKMIRGAJU-UHFFFAOYSA-N 1 0 474.540 3.880 10 0 JHAERO CC(=O)n1cc(C[NH+]2CCC3(CC2)C(=O)N(CCc2ccccc2)C(=O)N3C)c2ccccc21 ZINC000014535562 555824252 /nfs/dbraw/zinc/82/42/52/555824252.db2.gz DLRXKQXAFUHZHB-UHFFFAOYSA-N 1 0 458.562 3.773 10 0 JHAERO COc1ccccc1/C=C/C[NH+]1CCC(O)(c2ccc3oc(C(=O)N4CCN(C)CC4)cc3c2)CC1 ZINC000012041715 555893981 /nfs/dbraw/zinc/89/39/81/555893981.db2.gz ASBVPWYHCJKFLK-FNORWQNLSA-N 1 0 489.616 3.826 10 0 JHAERO CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1[C@H](O)c4ccc(O)c5c4[C@@]3(CC[N@@H+]1CC1CC1)[C@H]2O5 ZINC000065742811 569676584 /nfs/dbraw/zinc/67/65/84/569676584.db2.gz PORXCRSLPBANJT-IMUVUVQSSA-N 1 0 483.649 3.905 10 0 in-vitro JHAERO CC1(C)[C@H](Cc2cc(CN3CCOCC3)on2)C[C@@H]1[NH+](Cc1ccccn1)Cc1ccccn1 ZINC000067889715 291508067 /nfs/dbraw/zinc/50/80/67/291508067.db2.gz UHHHXMDZJLTDFE-RLWLMLJZSA-N 1 0 461.610 3.956 10 0 biogenic JHAERO COc1cccc(C[NH2+]CCCSc2nnnn2C)c1OCc1ccc(F)cc1Cl ZINC000020876295 195235952 /nfs/dbraw/zinc/23/59/52/195235952.db2.gz GSITZOXNZOHKPY-UHFFFAOYSA-N 1 0 451.955 3.862 10 0 JHAERO COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CC[NH+](Cc1cccc3ncccc13)CC2 ZINC000014532895 523801799 /nfs/dbraw/zinc/80/17/99/523801799.db2.gz FLTPCARSBMZPSZ-UHFFFAOYSA-N 1 0 488.588 3.689 10 0 JHAERO O=C(C[C@@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O)N1CCC[N@H+](Cc2cccs2)CC1 ZINC000014884724 527146942 /nfs/dbraw/zinc/14/69/42/527146942.db2.gz SUXRIXRMGKAKSV-MHZLTWQESA-N 1 0 497.636 3.951 10 0 JHAERO COc1cc(CNCCC[NH2+]CCO)cc(Br)c1OCc1ccccc1Cl ZINC000013732797 555604474 /nfs/dbraw/zinc/60/44/74/555604474.db2.gz OANNYIKLDREIJH-UHFFFAOYSA-N 1 0 457.796 3.752 10 0 JHAERO CC[N@@H+]1CCC[C@H]1CNC(=O)c1cnn(-c2nccc(-c3ccccc3OC)n2)c1-c1ccco1 ZINC000012129093 555910961 /nfs/dbraw/zinc/91/09/61/555910961.db2.gz VDEQJUARHVPUSQ-SFHVURJKSA-N 1 0 472.549 3.812 10 0 JHAERO COc1ccc([C@H]2CNC(=O)C2)cc1OCCC[NH+]1CCC(C(=O)c2ccc(F)cc2)CC1 ZINC000003775733 562927709 /nfs/dbraw/zinc/92/77/09/562927709.db2.gz JDYWZVJXSMADHP-OAQYLSRUSA-N 1 0 454.542 3.802 10 0 in-man JHAERO C[C@@H]1CN(c2nc3ccccc3c3nnc(-c4ccco4)n32)CC[N@@H+]1Cc1ccc2c(c1)OCO2 ZINC000034707990 569650112 /nfs/dbraw/zinc/65/01/12/569650112.db2.gz KJIOLGSUXHDHKB-QGZVFWFLSA-N 1 0 468.517 3.977 10 0 JHAERO CCc1ccc(C(=O)N2CCN([C@H](C(=O)NCCC[N@@H+]3CCCC[C@@H]3C)C3CCCC3)CC2)cc1 ZINC000036257052 569758923 /nfs/dbraw/zinc/75/89/23/569758923.db2.gz OCVRXKGFECYVNA-HOFKKMOUSA-N 1 0 482.713 3.946 10 0 JHAERO CCc1ccc(C(=O)N2CCN([C@@H](C(=O)NCCC[N@@H+]3CCCC[C@@H]3C)C3CCCC3)CC2)cc1 ZINC000036257057 569758965 /nfs/dbraw/zinc/75/89/65/569758965.db2.gz OCVRXKGFECYVNA-WNCULLNHSA-N 1 0 482.713 3.946 10 0 JHAERO CCc1ccc(C(=O)N2CCN([C@@H](C(=O)NCCC[N@@H+]3CCCC[C@H]3C)C3CCCC3)CC2)cc1 ZINC000245328385 570065680 /nfs/dbraw/zinc/06/56/80/570065680.db2.gz OCVRXKGFECYVNA-YIXXDRMTSA-N 1 0 482.713 3.946 10 0 JHAERO CCc1ccc(C(=O)N2CCN([C@H](C(=O)NCCC[N@@H+]3CCCC[C@H]3C)C3CCCC3)CC2)cc1 ZINC000245328381 570065684 /nfs/dbraw/zinc/06/56/84/570065684.db2.gz OCVRXKGFECYVNA-KCWPFWIISA-N 1 0 482.713 3.946 10 0 JHAERO CC(=O)N1CCN(c2cc(-c3noc([C@@H]4CCC[N@@H+]4CCCc4ccccc4)n3)ccn2)CC1 ZINC000049154963 519591329 /nfs/dbraw/zinc/59/13/29/519591329.db2.gz XZSWNNACNLFVIJ-QHCPKHFHSA-N 1 0 460.582 3.570 10 0 biogenic JHAERO COC(=O)c1ccc(C[NH+]2CCC3(CC2)C(=O)N(C(C)C)C(=O)N3CCc2ccc(OC)cc2)cc1 ZINC000014741874 522004861 /nfs/dbraw/zinc/00/48/61/522004861.db2.gz NVHGQLROLNLBFC-UHFFFAOYSA-N 1 0 493.604 3.732 10 0 JHAERO COc1ccc(C(=O)Nc2ccccc2-c2cn3c(CN4CC[NH2+]CC4)csc3n2)cc1OC ZINC000042891715 523759475 /nfs/dbraw/zinc/75/94/75/523759475.db2.gz DMBSOOPIVLNEIK-UHFFFAOYSA-N 1 0 477.590 3.738 10 0 JHAERO COc1ccc(NC(=O)c2cc3cc(C4(O)CC[NH+](Cc5cnn(C)c5)CC4)ccc3o2)cc1OC ZINC000014963037 524629780 /nfs/dbraw/zinc/62/97/80/524629780.db2.gz ICXKUSNXXHTZKF-UHFFFAOYSA-N 1 0 490.560 3.919 10 0 JHAERO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1cnn(-c2nccc(-c3ccccc3OC)n2)c1-c1ccco1 ZINC000012129078 555911069 /nfs/dbraw/zinc/91/10/69/555911069.db2.gz VDEQJUARHVPUSQ-GOSISDBHSA-N 1 0 472.549 3.812 10 0 JHAERO Cc1nc2ccccc2nc1C[NH+]1CCC2(C[C@H]2C(=O)N2CCN(c3ccccc3)CC2)CC1 ZINC000012132640 555912262 /nfs/dbraw/zinc/91/22/62/555912262.db2.gz UCMFGDFIGVUHJN-QHCPKHFHSA-N 1 0 455.606 3.889 10 0 JHAERO C[NH+](C)CCNC(=O)CCN(Cc1ccccc1)C(=O)c1csc(Nc2ccccc2)n1 ZINC000037426256 569789181 /nfs/dbraw/zinc/78/91/81/569789181.db2.gz AHYRCSQMKVDUIU-UHFFFAOYSA-N 1 0 451.596 3.597 10 0 JHAERO COc1cc(Cn2c(C(=O)NCC[NH+](C)C)cc3sc(Br)cc32)cc(OC)c1 ZINC000037541663 522561546 /nfs/dbraw/zinc/56/15/46/522561546.db2.gz DNOJKRGZQQBAAI-UHFFFAOYSA-N 1 0 466.401 3.822 10 0 JHAERO Cc1c(C(=O)N2CCC([N@@H+]3CCc4ccccc4C3)CC2)sc2ncnc(N[C@@H]3CCOC3)c12 ZINC000014974894 525570797 /nfs/dbraw/zinc/57/07/97/525570797.db2.gz BRYGTXXDWHKUHD-HXUWFJFHSA-N 1 0 477.634 3.863 10 0 JHAERO O=C(c1cn(C2CC[NH+](Cc3ccc(-c4ccccc4Cl)o3)CC2)nn1)N1CCOCC1 ZINC000012280977 526863797 /nfs/dbraw/zinc/86/37/97/526863797.db2.gz ZBGNIPRACYTWTJ-UHFFFAOYSA-N 1 0 455.946 3.501 10 0 JHAERO CCOc1cc(CNCCC[NH2+]CCO)cc(Br)c1OCc1ccc(F)cc1 ZINC000013732914 555604869 /nfs/dbraw/zinc/60/48/69/555604869.db2.gz FRPHAPWWBMSPHD-UHFFFAOYSA-N 1 0 455.368 3.628 10 0 JHAERO O=C(NC[C@H]1CCCO1)c1cc2cc(C3(O)CC[NH+](Cc4ccc5c(c4)OCO5)CC3)ccc2o1 ZINC000012037329 555890311 /nfs/dbraw/zinc/89/03/11/555890311.db2.gz QRQBZTCKTWHYHZ-OAQYLSRUSA-N 1 0 478.545 3.554 10 0 JHAERO [NH3+][C@@H]1C[C@@H](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)N(Cc2ccc(Cl)cc2)C1 ZINC000299766017 570175200 /nfs/dbraw/zinc/17/52/00/570175200.db2.gz ZJPFAYNTNNJVNL-CTNGQTDRSA-N 1 0 466.935 3.609 10 0 JHAERO COc1cc(OC)cc(-n2nc(C(=O)NCCC[N@H+]3C[C@H](C)C[C@H](C)C3)c3ccccc3c2=O)c1 ZINC000020804949 195228333 /nfs/dbraw/zinc/22/83/33/195228333.db2.gz IIJFNYINBGEOHB-KDURUIRLSA-N 1 0 478.593 3.501 10 0 JHAERO CCOC(=O)[C@H]1CCC[N@@H+](C2CCN(c3ccc(NC(=O)COc4ccccc4)cc3)CC2)C1 ZINC000039379988 521298473 /nfs/dbraw/zinc/29/84/73/521298473.db2.gz MEDHGMPILLXGTC-NRFANRHFSA-N 1 0 465.594 3.948 10 0 JHAERO COc1ccc(S(=O)(=O)N(CC[NH+](C)C)Cc2csc(COc3cccc(C)c3)n2)cc1 ZINC000036115333 525014007 /nfs/dbraw/zinc/01/40/07/525014007.db2.gz BUKCIBIUAQVJCF-UHFFFAOYSA-N 1 0 475.636 3.792 10 0 JHAERO O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1)N1CC[NH+](C2CCCCC2)CC1 ZINC000020378157 526665614 /nfs/dbraw/zinc/66/56/14/526665614.db2.gz HCYDSDQZRUZLOB-UHFFFAOYSA-N 1 0 498.631 3.502 10 0 JHAERO O=C(Nc1cnn(-c2ccc(C(=O)N[C@@H]3CCC[N@H+](Cc4ccccc4)C3)cc2)c1)c1cccnc1 ZINC000012281511 527485250 /nfs/dbraw/zinc/48/52/50/527485250.db2.gz UETLHVGXZLEBKK-XMMPIXPASA-N 1 0 480.572 3.914 10 0 JHAERO COCc1ccc(C(=O)N2CCOc3ccc(C[NH+]4CCN(c5ccc(F)cc5)CC4)cc3C2)o1 ZINC000011995923 555878108 /nfs/dbraw/zinc/87/81/08/555878108.db2.gz QWSWIQUOJAALBX-UHFFFAOYSA-N 1 0 479.552 3.922 10 0 JHAERO COC(=O)c1ccc(C[NH+]2CCC3(C[C@@H]3C(=O)N3CCN(C/C=C/c4ccccc4)CC3)CC2)cc1 ZINC000012037495 555890771 /nfs/dbraw/zinc/89/07/71/555890771.db2.gz HEVBAGMKYPTJQY-KKGOCVRDSA-N 1 0 487.644 3.933 10 0 JHAERO CCn1c2ccccc2nc(N2CCC(C(=O)NC[C@H]3CC[N@H+](Cc4ccc(C)cc4)C3)CC2)c1=O ZINC000064873729 569641114 /nfs/dbraw/zinc/64/11/14/569641114.db2.gz SZZOVKGLNWUDKY-HSZRJFAPSA-N 1 0 487.648 3.580 10 0 JHAERO CC[NH+](CC)CC(=O)N1N=C(c2ccc(OC)cc2OC)C[C@H]1c1ccc(OC)cc1OC ZINC000036343270 569766405 /nfs/dbraw/zinc/76/64/05/569766405.db2.gz HLUXBGPNPUSJAL-QFIPXVFZSA-N 1 0 455.555 3.741 10 0 JHAERO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(Cl)cc3)C[C@@H]1[C@@H](C(=O)NC[C@H]1CCCO1)C2 ZINC000245279539 570061532 /nfs/dbraw/zinc/06/15/32/570061532.db2.gz HLLITCPWUNKAPZ-GIFXNVAJSA-N 1 0 470.013 3.507 10 0 JHAERO C[NH2+][C@@H](CC(C)C)C(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccc(Cl)cc4)ccc3NC(=O)[C@@H]2C1 ZINC000015709353 291510167 /nfs/dbraw/zinc/51/01/67/291510167.db2.gz XGTMUDSVINMBSI-VJBMBRPKSA-N 1 0 483.012 3.683 10 0 biogenic JHAERO COc1cc(C[N@@H+]2CCC[C@@H](c3nc(SCCN4CCOCC4)ncc3C)C2)ccc1F ZINC000020915463 195246102 /nfs/dbraw/zinc/24/61/02/195246102.db2.gz XLQDSQFLKZZTOV-HXUWFJFHSA-N 1 0 460.619 3.737 10 0 JHAERO CCOC(=O)N1CCN(c2nc3cc(OC)c(OC)cc3cc2C[NH2+]Cc2cccc(F)c2)CC1 ZINC000012281613 520962238 /nfs/dbraw/zinc/96/22/38/520962238.db2.gz JUFGPVRYZBNWKP-UHFFFAOYSA-N 1 0 482.556 3.959 10 0 JHAERO Cc1ccc(/C=C\C(=O)NCCCN2CC[NH+](CCCNC(=O)/C=C\c3ccc(C)cc3)CC2)cc1 ZINC000033456351 525961951 /nfs/dbraw/zinc/96/19/51/525961951.db2.gz GCOPKPUYCKRHKU-VMNXYWKNSA-N 1 0 488.676 3.660 10 0 JHAERO O=C(NCC[NH+]1CCCC1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1[S@]2=O ZINC000006578085 554553889 /nfs/dbraw/zinc/55/38/89/554553889.db2.gz DFTUJRGPIRVNGV-DHUJRADRSA-N 1 0 491.588 3.978 10 0 aggregator JHAERO Cc1oc(-c2cccc(NC(=O)[C@@H]3CCC[N@@H+](C)C3)c2)nc1CNC(=O)c1coc2c1C(=O)CCC2 ZINC000012005041 555883413 /nfs/dbraw/zinc/88/34/13/555883413.db2.gz FSUJLVNWOVTEEK-GOSISDBHSA-N 1 0 490.560 3.972 10 0 JHAERO COCCNC(=O)[C@@H]1C[C@H]([NH2+]Cc2ccc(C(F)(F)F)cc2)CN1Cc1cccc(Cl)c1 ZINC000032577619 556445508 /nfs/dbraw/zinc/44/55/08/556445508.db2.gz RQGJWDLSTUNODZ-SFTDATJTSA-N 1 0 469.935 3.854 10 0 JHAERO CC(C)NC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)NCCC[NH+]3CCCCC3)cc12 ZINC000020617842 195189969 /nfs/dbraw/zinc/18/99/69/195189969.db2.gz RWFRMXMHQNFVBR-UHFFFAOYSA-N 1 0 487.651 3.728 10 0 JHAERO O=C(CCCCc1ccccc1)Nc1ccc(N2CCC([NH2+]CCN3CCOCC3)CC2)cc1 ZINC000020783634 195224759 /nfs/dbraw/zinc/22/47/59/195224759.db2.gz WKOGMAYCRQJSSC-UHFFFAOYSA-N 1 0 464.654 3.929 10 0 JHAERO O=C(NC[C@@H]1CCCO1)c1cc2cc(C3(O)CC[NH+](Cc4cccc(F)c4)CC3)ccc2o1 ZINC000014995595 526520640 /nfs/dbraw/zinc/52/06/40/526520640.db2.gz UUHBMVTVLAYUOU-QFIPXVFZSA-N 1 0 452.526 3.964 10 0 JHAERO O=C(c1ccc(N2CCC([NH2+]Cc3nc4ccccc4s3)CC2)cc1)N1CCC[C@H](O)C1 ZINC000012163505 555931935 /nfs/dbraw/zinc/93/19/35/555931935.db2.gz YRVVUIOOOQCQSK-NRFANRHFSA-N 1 0 450.608 3.652 10 0 JHAERO COc1cc(Br)cc(C(=O)NC[C@@H]2CCC[N@@H+]2Cc2ccc(F)cc2)c1OC ZINC000013820623 562997501 /nfs/dbraw/zinc/99/75/01/562997501.db2.gz OHMIBGFTDCPQGJ-KRWDZBQOSA-N 1 0 451.336 4.000 10 0 JHAERO Cc1cs/c(=N\C(=O)c2ccccc2Cl)n1Cc1ccccc1C(=O)NCC[NH+](C)C ZINC000040388338 569824506 /nfs/dbraw/zinc/82/45/06/569824506.db2.gz SXRWXQHGVHKDEV-RWEWTDSWSA-N 1 0 456.999 3.592 10 0 JHAERO COCC[N@H+](Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cnn3cccnc23)CC1 ZINC000012217696 523761704 /nfs/dbraw/zinc/76/17/04/523761704.db2.gz HWKZTWXUOQKOSB-MHZLTWQESA-N 1 0 498.631 3.736 10 0 JHAERO COc1ccc(CNC(=O)C[C@@H]2CC[NH2+]C[C@@H]2Cc2cc(CN(C)c3ccccc3)on2)cc1 ZINC000012482670 524054428 /nfs/dbraw/zinc/05/44/28/524054428.db2.gz QOYGWNWXXRSZOF-VXKWHMMOSA-N 1 0 462.594 3.794 10 0 biogenic JHAERO COc1ccccc1C[NH+]1CCC(O)(c2ccc3oc(C(=O)NC[C@@H]4CCCO4)cc3c2)CC1 ZINC000014971831 524448865 /nfs/dbraw/zinc/44/88/65/524448865.db2.gz MFUSXZXOGLELIB-QFIPXVFZSA-N 1 0 464.562 3.834 10 0 JHAERO COc1ccc([C@@H]2CNC(=O)C2)cc1OCCC[NH+]1CCC(C(=O)c2ccc(F)cc2)CC1 ZINC000013883416 555640610 /nfs/dbraw/zinc/64/06/10/555640610.db2.gz JDYWZVJXSMADHP-NRFANRHFSA-N 1 0 454.542 3.802 10 0 in-man JHAERO COc1cccc(C[NH+]2CCC(O)(c3ccc4oc(C(=O)NC[C@H]5CCCO5)cc4c3)CC2)c1 ZINC000020256558 555744172 /nfs/dbraw/zinc/74/41/72/555744172.db2.gz CRYZEZCDINCVRF-HSZRJFAPSA-N 1 0 464.562 3.834 10 0 JHAERO O=C(NC[C@H]1CCCO1)c1cc2cc(C3(O)CC[NH+](Cc4ccc(F)cc4)CC3)ccc2o1 ZINC000012129300 555911077 /nfs/dbraw/zinc/91/10/77/555911077.db2.gz RKMNJBRTBSOKJG-JOCHJYFZSA-N 1 0 452.526 3.964 10 0 JHAERO COCCNC(=O)[C@@H]1C[C@@H]([NH2+]Cc2cccc(C(F)(F)F)c2)CN1Cc1ccc(Cl)cc1 ZINC000023362574 556049443 /nfs/dbraw/zinc/04/94/43/556049443.db2.gz AWBPTQRSJALRJU-RTWAWAEBSA-N 1 0 469.935 3.854 10 0 JHAERO COc1cc(I)cc(C(=O)NC[C@@H]2CCC[N@@H+]2Cc2ccc(F)cc2)c1OC ZINC000026385316 563027015 /nfs/dbraw/zinc/02/70/15/563027015.db2.gz NTCPWJJOPLDDTG-KRWDZBQOSA-N 1 0 498.336 3.842 10 0 JHAERO CC[N@@H+]1CCC[C@@H](CN(C)C(=O)c2cc(NS(=O)(=O)CC)cc3nc(-c4ccccc4)n(C)c32)C1 ZINC000299762877 570174865 /nfs/dbraw/zinc/17/48/65/570174865.db2.gz CVGIQOPHPRRZBM-IBGZPJMESA-N 1 0 497.665 3.806 10 0 JHAERO CC(C)(C)C(=O)Nc1cnc(N2CC[NH2+]CC2)c(C(=O)N2CCC(Cc3ccccc3)CC2)c1 ZINC000065025403 518592802 /nfs/dbraw/zinc/59/28/02/518592802.db2.gz PMTIGIYHZHWZAO-UHFFFAOYSA-N 1 0 463.626 3.571 10 0 JHAERO CCCSc1ccccc1N1CC[NH+](CCCCn2c(=O)[nH]c3ccccc3c2=O)CC1 ZINC000004217575 520568239 /nfs/dbraw/zinc/56/82/39/520568239.db2.gz CDNFCUXEJDEBEX-UHFFFAOYSA-N 1 0 452.624 3.794 10 0 in-man JHAERO COC(=O)[C@@H]1CC(=O)N(OCc2ccc3ccccc3c2)C12CC[NH+](CCCSC)CC2 ZINC000072161571 523669115 /nfs/dbraw/zinc/66/91/15/523669115.db2.gz MWLUQYWCFIUODY-QFIPXVFZSA-N 1 0 456.608 3.881 10 0 JHAERO CCOC(=O)C1=C(C)NC(C[NH+](C)C)=C(C(=O)OCC)[C@H]1c1ccccc1C=CC(=O)OC(C)(C)C ZINC000000599089 553711389 /nfs/dbraw/zinc/71/13/89/553711389.db2.gz DKLVJXTUCNPMDC-QDEBQFNMSA-N 1 0 498.620 3.944 10 0 in-man JHAERO COC(=O)c1ccc(C[NH+]2CCC3(C[C@H]3C(=O)N3CCN(C/C=C/c4ccccc4)CC3)CC2)cc1 ZINC000012037498 555890750 /nfs/dbraw/zinc/89/07/50/555890750.db2.gz HEVBAGMKYPTJQY-RSCNSQJMSA-N 1 0 487.644 3.933 10 0 JHAERO CCOC(=O)N1CCN(c2nc3cc(OC)c(OC)cc3cc2C[NH2+]CCc2ccccc2)CC1 ZINC000012208763 555942709 /nfs/dbraw/zinc/94/27/09/555942709.db2.gz SZAUOOPFTQPJEX-UHFFFAOYSA-N 1 0 478.593 3.863 10 0 JHAERO CCn1c2ccccc2nc(N2CCC(C(=O)NC[C@@H]3CC[N@H+](Cc4ccc(C)cc4)C3)CC2)c1=O ZINC000064873726 569641134 /nfs/dbraw/zinc/64/11/34/569641134.db2.gz SZZOVKGLNWUDKY-QHCPKHFHSA-N 1 0 487.648 3.580 10 0 JHAERO COc1cccc(-c2csc(C3=C(N)N(C4CC[NH+](Cc5ccccc5)CC4)CC3=O)n2)c1 ZINC000034769521 569659068 /nfs/dbraw/zinc/65/90/68/569659068.db2.gz CIKUSWFCIFUOPP-UHFFFAOYSA-N 1 0 460.603 3.995 10 0 JHAERO CCNC(=O)[C@@H]1C[C@@H]([NH2+]Cc2ccc(C(F)(F)F)cc2)CN1Cc1cccc(OC)c1OC ZINC000039551040 569810217 /nfs/dbraw/zinc/81/02/17/569810217.db2.gz MDLDEAGRDDUDSI-UXHICEINSA-N 1 0 465.516 3.591 10 0 JHAERO