smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)Cc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[NH+]2CCCC2)cc1 ZINC000045944082 519441091 /nfs/dbraw/zinc/44/10/91/519441091.db2.gz FZXGICPCKKZCLO-UHFFFAOYSA-N 2 0 450.649 1.794 50 0 JDAARP CCN(CC[NH+](C)C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(OC)cc2)c1 ZINC000033032984 521043026 /nfs/dbraw/zinc/04/30/26/521043026.db2.gz YSXJVDJSASHNFT-UHFFFAOYSA-N 2 0 489.642 1.929 50 0 JDAARP COc1cc(C(=O)N(CC[N@@H+]2CCCC[C@H]2C)CC(=O)N2CC[NH2+]CC2)cc(OC)c1OC ZINC000033032731 522062764 /nfs/dbraw/zinc/06/27/64/522062764.db2.gz RKZVULAIDZFENW-GOSISDBHSA-N 2 0 462.591 1.461 50 0 JDAARP CCc1ccc(S(=O)(=O)N(CCC[NH+]2CCCCC2)CCC(=O)N2CC[NH2+]CC2)cc1 ZINC000045945135 524010645 /nfs/dbraw/zinc/01/06/45/524010645.db2.gz QDQZBNUWWAHLFE-UHFFFAOYSA-N 2 0 450.649 1.938 50 0 JDAARP COc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[NH+]2C[C@H](C)C[C@@H](C)C2)cc1 ZINC000045945393 525012660 /nfs/dbraw/zinc/01/26/60/525012660.db2.gz WKZJXTWYJWYUIV-WOJBJXKFSA-N 2 0 466.648 1.486 50 0 JDAARP COc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@@H+]2CCCC[C@H]2C)cc1 ZINC000045945239 525012708 /nfs/dbraw/zinc/01/27/08/525012708.db2.gz FYSLLKDFTWGSEC-LJQANCHMSA-N 2 0 452.621 1.382 50 0 JDAARP COc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@H+]2C[C@H](C)C[C@H](C)C2)cc1 ZINC000045945386 525013305 /nfs/dbraw/zinc/01/33/05/525013305.db2.gz WKZJXTWYJWYUIV-BGYRXZFFSA-N 2 0 466.648 1.486 50 0 JDAARP COc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@@H+]2CCCC[C@@H]2C)cc1 ZINC000045945242 525014264 /nfs/dbraw/zinc/01/42/64/525014264.db2.gz FYSLLKDFTWGSEC-IBGZPJMESA-N 2 0 452.621 1.382 50 0 JDAARP COc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@H+]2[C@H](C)CCC[C@@H]2C)cc1 ZINC000045945482 525014625 /nfs/dbraw/zinc/01/46/25/525014625.db2.gz OYSGDORYLMQTIY-BGYRXZFFSA-N 2 0 466.648 1.771 50 0 JDAARP Cc1ccccc1S(=O)(=O)N(CCC(=O)N1CC[NH2+]CC1)CC[NH+]1C[C@@H](C)C[C@H](C)C1 ZINC000045945465 525328129 /nfs/dbraw/zinc/32/81/29/525328129.db2.gz VVIYOPPPDUWUDA-PMACEKPBSA-N 2 0 450.649 1.786 50 0 JDAARP O=C(CCN(CCC[NH+]1CCCCC1)S(=O)(=O)c1ccc(F)c(F)c1)N1CC[NH2+]CC1 ZINC000045945149 526473945 /nfs/dbraw/zinc/47/39/45/526473945.db2.gz IKGLKGKBNMPBOH-UHFFFAOYSA-N 2 0 458.575 1.653 50 0 JDAARP CC(C)(CO)[NH2+]CC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)C[NH2+]C(C)(C)CO)c1Cl ZINC000008830315 554720081 /nfs/dbraw/zinc/72/00/81/554720081.db2.gz JCPCRBQLGQCNTM-UHFFFAOYSA-N 2 0 468.904 1.957 50 0 JDAARP CC1=NN(CC[NH+]2CCCCC2)c2nc3c(c(=O)n(CC[NH+]4CCCCC4)c(=O)n3C)n2[C@H]1C ZINC000009707535 555430529 /nfs/dbraw/zinc/43/05/29/555430529.db2.gz PGZOBRYHBUVBEN-IBGZPJMESA-N 2 0 470.622 1.625 50 0 JDAARP C[C@H]1CCCC[N@@H+]1CCN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(F)c(F)c1 ZINC000035401467 569690741 /nfs/dbraw/zinc/69/07/41/569690741.db2.gz LSDXHEBWBNFYQO-KRWDZBQOSA-N 2 0 458.575 1.652 50 0 JDAARP COc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@@H+]2CCCC[C@H]2C)cc1OC ZINC000035401437 569690757 /nfs/dbraw/zinc/69/07/57/569690757.db2.gz IGWNGLDVMVIVTC-LJQANCHMSA-N 2 0 482.647 1.391 50 0 JDAARP Cc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@H+]2CCCC[C@@H]2C)cc1C ZINC000035401445 569690817 /nfs/dbraw/zinc/69/08/17/569690817.db2.gz MONVDJVZLAKMNR-NRFANRHFSA-N 2 0 450.649 1.990 50 0 JDAARP CC[N@@H+]1CCC[C@@H]1CN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000035401388 569690856 /nfs/dbraw/zinc/69/08/56/569690856.db2.gz LFSAGJQIAFNNSU-GOSISDBHSA-N 2 0 468.620 1.001 50 0 JDAARP Cc1cccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[NH+]2C[C@H](C)C[C@@H](C)C2)c1 ZINC000105852023 569853539 /nfs/dbraw/zinc/85/35/39/569853539.db2.gz KLMCRELQORFCRD-NHCUHLMSSA-N 2 0 450.649 1.786 50 0 JDAARP COc1cccc([C@@]2(CC(=O)N3CC[NH+](C4CCCC4)CC3)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000299763509 570174905 /nfs/dbraw/zinc/17/49/05/570174905.db2.gz OBWNRFISPLCUIC-AREMUKBSSA-N 2 0 470.614 1.730 50 0 JDAARP COc1cc(C(=O)N(CC[N@@H+]2CCCC[C@@H]2C)CC(=O)N2CC[NH2+]CC2)cc(OC)c1OC ZINC000033032728 522062274 /nfs/dbraw/zinc/06/22/74/522062274.db2.gz RKZVULAIDZFENW-SFHVURJKSA-N 2 0 462.591 1.461 50 0 JDAARP Cc1cc(C)c(S(=O)(=O)N(CCC[NH+]2CCCC2)CCC(=O)N2CC[NH2+]CC2)cc1C ZINC000045945220 524313845 /nfs/dbraw/zinc/31/38/45/524313845.db2.gz JHWZJASNSCLMIN-UHFFFAOYSA-N 2 0 450.649 1.910 50 0 JDAARP COc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[NH+]2C[C@@H](C)C[C@H](C)C2)cc1 ZINC000045945389 525013093 /nfs/dbraw/zinc/01/30/93/525013093.db2.gz WKZJXTWYJWYUIV-PMACEKPBSA-N 2 0 466.648 1.486 50 0 JDAARP C[C@@H]1C[C@@H](C)C[NH+](CCN(CCC(=O)N2CC[NH2+]CC2)S(=O)(=O)c2ccc(F)cc2)C1 ZINC000045945376 525211174 /nfs/dbraw/zinc/21/11/74/525211174.db2.gz OXABUWHYFTZZKZ-RTBURBONSA-N 2 0 454.612 1.616 50 0 JDAARP C[C@@H]1C[C@H](C)C[N@@H+](CCN(CCC(=O)N2CC[NH2+]CC2)S(=O)(=O)c2ccc(F)cc2)C1 ZINC000045945369 525383759 /nfs/dbraw/zinc/38/37/59/525383759.db2.gz OXABUWHYFTZZKZ-KDURUIRLSA-N 2 0 454.612 1.616 50 0 JDAARP Cc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[NH+]2C[C@@H](C)C[C@H](C)C2)cc1 ZINC000045945411 525511325 /nfs/dbraw/zinc/51/13/25/525511325.db2.gz AXIAISIXUGHTTL-SFTDATJTSA-N 2 0 450.649 1.786 50 0 JDAARP CC1=NN(CC[NH+]2CCCCC2)c2nc3c(c(=O)n(CC[NH+]4CCCCC4)c(=O)n3C)n2C1 ZINC000009707516 555430635 /nfs/dbraw/zinc/43/06/35/555430635.db2.gz MGRPUCGXXWQVIO-UHFFFAOYSA-N 2 0 456.595 1.064 50 0 JDAARP C[NH+](C)CCN1C(=O)C[C@@](CC(=O)N2CC[NH+](C3CCCC3)CC2)(c2ccccc2F)C1=O ZINC000015006276 555850909 /nfs/dbraw/zinc/85/09/09/555850909.db2.gz XRFFCQUMNBWNTI-VWLOTQADSA-N 2 0 458.578 1.861 50 0 JDAARP COc1cc(OC)c(OC)cc1C[N@H+]1CCc2nnc([C@H](C)NC(=O)C3CC[NH+](C)CC3)n2CC1 ZINC000012195253 555941339 /nfs/dbraw/zinc/94/13/39/555941339.db2.gz LTQKUESUQVLXFF-KRWDZBQOSA-N 2 0 486.617 1.881 50 0 JDAARP CC[N@@H+]1CCC[C@@H]1CN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1cc(OC)ccc1OC ZINC000015862690 556035840 /nfs/dbraw/zinc/03/58/40/556035840.db2.gz RYALVKQIVMPHDD-GOSISDBHSA-N 2 0 468.620 1.001 50 0 JDAARP C[NH+]1CCN(C[C@H]2C[C@@H](C(=O)NCCN3CCNC3=O)C[N@H+](Cc3ccc4ccccc4c3)C2)CC1 ZINC000023353951 556048379 /nfs/dbraw/zinc/04/83/79/556048379.db2.gz VTBMOZFNVBZNLK-ZEQKJWHPSA-N 2 0 492.668 1.667 50 0 JDAARP COc1cc(C[NH2+]CC(C)(C)N2CCOCC2)ccc1OC[C@@H](O)C[NH+]1CCC(O)CC1 ZINC000023373334 556049848 /nfs/dbraw/zinc/04/98/48/556049848.db2.gz JBQMZIFEERVVOF-NRFANRHFSA-N 2 0 451.608 1.092 50 0 JDAARP c1n2c3ccccc3[n+]1CCOCCOCCn1c[n+](c3ccccc31)CCOCCOCC2 ZINC000024842136 556160291 /nfs/dbraw/zinc/16/02/91/556160291.db2.gz RRPPDDTXFJAQRH-UHFFFAOYSA-N 2 0 466.582 1.951 50 0 JDAARP O=C(C[NH+]1CCC(CC[NH+]2CCOCC2)CC1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 ZINC000062592070 569612576 /nfs/dbraw/zinc/61/25/76/569612576.db2.gz OLQJLVQUYRZVHC-UHFFFAOYSA-N 2 0 499.077 1.607 50 0 JDAARP CC[N@@H+]1CCC[C@H]1CN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1cc(Cl)ccc1OC ZINC000035401416 569690828 /nfs/dbraw/zinc/69/08/28/569690828.db2.gz LEKSUGBLAZQURP-SFHVURJKSA-N 2 0 473.039 1.646 50 0 JDAARP C[C@H]1C[C@H](C)C[NH+](CCN(CCC(=O)N2CC[NH2+]CC2)S(=O)(=O)c2cccc(F)c2)C1 ZINC000035401554 569691040 /nfs/dbraw/zinc/69/10/40/569691040.db2.gz AQAUWILMXHFTBH-OALUTQOASA-N 2 0 454.612 1.616 50 0 JDAARP CCOc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[NH+]2C[C@@H](C)C[C@H](C)C2)cc1 ZINC000035401567 569691046 /nfs/dbraw/zinc/69/10/46/569691046.db2.gz KEDNKVVGKOLJDL-SFTDATJTSA-N 2 0 480.675 1.876 50 0 JDAARP O=C1C[C@H](NCc2ccco2)C(=O)N1c1ccc(N2C(=O)C[C@H](NCc3ccco3)C2=O)cc1 ZINC000100580991 569765285 /nfs/dbraw/zinc/76/52/85/569765285.db2.gz XUEJGLJPZLNVGE-PMACEKPBSA-N 2 0 462.462 1.716 50 0 JDAARP Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)[NH3+])ccc12 ZINC000100656047 569766134 /nfs/dbraw/zinc/76/61/34/569766134.db2.gz FHYIXLQAMONDNN-VDGAXYAQSA-N 2 0 487.601 1.532 50 0 JDAARP CC[N@@H+]1CCC[C@@H]1CN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1cc(C)c(C)cc1C ZINC000021534330 195310534 /nfs/dbraw/zinc/31/05/34/195310534.db2.gz DZHHXACJVZSUJN-OAQYLSRUSA-N 2 0 450.649 1.909 50 0 JDAARP CCOc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[NH+]2CCCCC2)cc1 ZINC000045945331 521191707 /nfs/dbraw/zinc/19/17/07/521191707.db2.gz NKSNYVRVLGFKFW-UHFFFAOYSA-N 2 0 452.621 1.384 50 0 JDAARP C[NH+]1CCN(CCCN(CCC(=O)N2CC[NH2+]CC2)C(=O)c2ccc(C(C)(C)C)cc2)CC1 ZINC000045966901 523894736 /nfs/dbraw/zinc/89/47/36/523894736.db2.gz RVYMFQHYHNNRIO-UHFFFAOYSA-N 2 0 457.663 1.886 50 0 JDAARP COc1ccc(Cl)cc1S(=O)(=O)N(CCC(=O)N1CC[NH2+]CC1)CC[NH+]1CCCCC1 ZINC000045945325 524247715 /nfs/dbraw/zinc/24/77/15/524247715.db2.gz XLCRWLNPEDPJIO-UHFFFAOYSA-N 2 0 473.039 1.647 50 0 JDAARP Cc1cc(C)c(S(=O)(=O)N(CC[N@H+]2CCCC[C@@H]2C)CC(=O)N2CC[NH2+]CC2)cc1C ZINC000045974770 524316476 /nfs/dbraw/zinc/31/64/76/524316476.db2.gz ZVDUGWYNXKILAP-NRFANRHFSA-N 2 0 450.649 1.909 50 0 JDAARP COc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[NH+]2[C@H](C)CCC[C@H]2C)cc1 ZINC000045945489 525014356 /nfs/dbraw/zinc/01/43/56/525014356.db2.gz OYSGDORYLMQTIY-WOJBJXKFSA-N 2 0 466.648 1.771 50 0 JDAARP Cc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@H+]2C[C@H](C)C[C@H](C)C2)cc1 ZINC000045945408 525511004 /nfs/dbraw/zinc/51/10/04/525511004.db2.gz AXIAISIXUGHTTL-OYRHEFFESA-N 2 0 450.649 1.786 50 0 JDAARP Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCC[N@@H+](C)CC3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033158 525592573 /nfs/dbraw/zinc/59/25/73/525592573.db2.gz CLPGJPCEGPTMLT-UHFFFAOYSA-N 2 0 471.627 1.983 50 0 JDAARP CC1=NN(CC[NH+]2CCCCC2)c2nc3c(c(=O)n(CC[NH+]4CCCCC4)c(=O)n3C)n2[C@@H]1C ZINC000009707534 555430646 /nfs/dbraw/zinc/43/06/46/555430646.db2.gz PGZOBRYHBUVBEN-LJQANCHMSA-N 2 0 470.622 1.625 50 0 JDAARP CCOc1cc(C[N@H+]2CCc3nnc([C@H](C)NC(=O)C4CC[NH+](C)CC4)n3CC2)ccc1O ZINC000011782872 555813639 /nfs/dbraw/zinc/81/36/39/555813639.db2.gz SJOKABSMBKOOLB-KRWDZBQOSA-N 2 0 456.591 1.960 50 0 JDAARP C[N@@H+]1CCC[C@H](C(=O)NCCc2nnc3n2CC[NH+](Cc2ccc4c(c2)OCCO4)CC3)C1 ZINC000011813842 555829243 /nfs/dbraw/zinc/82/92/43/555829243.db2.gz GIGRPPDRESTRBJ-IBGZPJMESA-N 2 0 454.575 1.108 50 0 JDAARP C[NH+]1CCN(CC[NH2+]Cc2cccn2-c2nnc(N3CCN(Cc4ccccc4)CC3)s2)CC1 ZINC000020576342 555831011 /nfs/dbraw/zinc/83/10/11/555831011.db2.gz HEIUHGQCSPFZCU-UHFFFAOYSA-N 2 0 480.686 1.988 50 0 JDAARP COc1ccc(CCN2C(=O)N(CC[NH+](C)C)C(=O)C23CC[NH+](Cc2cnn(C)c2)CC3)cc1 ZINC000014542401 555833395 /nfs/dbraw/zinc/83/33/95/555833395.db2.gz UZXGCUMFXUTGNS-UHFFFAOYSA-N 2 0 468.602 1.832 50 0 JDAARP C[NH+](C)CCN1C(=O)C[C@](CC(=O)N2CC[NH+](C3CCCC3)CC2)(c2ccccc2F)C1=O ZINC000015006278 555850870 /nfs/dbraw/zinc/85/08/70/555850870.db2.gz XRFFCQUMNBWNTI-RUZDIDTESA-N 2 0 458.578 1.861 50 0 JDAARP COc1cc(C[N@H+]2CCc3nnc([C@H](C)NC(=O)C4CC[NH+](C)CC4)n3CC2)cc(OC)c1 ZINC000011970214 555873588 /nfs/dbraw/zinc/87/35/88/555873588.db2.gz QZBIOYRTZWLHHS-KRWDZBQOSA-N 2 0 456.591 1.873 50 0 JDAARP COc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@@H+]2CCCC[C@@H]2C)cc1OC ZINC000035401441 569690845 /nfs/dbraw/zinc/69/08/45/569690845.db2.gz IGWNGLDVMVIVTC-IBGZPJMESA-N 2 0 482.647 1.391 50 0 JDAARP C[C@@H]1C[C@H](C)C[N@@H+](CCN(CCC(=O)N2CC[NH2+]CC2)S(=O)(=O)c2ccc(F)c(F)c2)C1 ZINC000035401570 569691011 /nfs/dbraw/zinc/69/10/11/569691011.db2.gz BCHLSWFQEPRKAU-HDICACEKSA-N 2 0 472.602 1.755 50 0 JDAARP C[C@H]1C[C@H](C)C[NH+](CCN(CCC(=O)N2CC[NH2+]CC2)S(=O)(=O)c2ccc(F)c(F)c2)C1 ZINC000035401574 569691021 /nfs/dbraw/zinc/69/10/21/569691021.db2.gz BCHLSWFQEPRKAU-ROUUACIJSA-N 2 0 472.602 1.755 50 0 JDAARP CCOc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@H+]2C[C@H](C)C[C@H](C)C2)cc1 ZINC000035401563 569691030 /nfs/dbraw/zinc/69/10/30/569691030.db2.gz KEDNKVVGKOLJDL-OYRHEFFESA-N 2 0 480.675 1.876 50 0 JDAARP C[NH+]1CCN(CCCN(CCC(=O)N2CC[NH2+]CC2)C(=O)c2cccc(Br)c2)CC1 ZINC000035421998 569692310 /nfs/dbraw/zinc/69/23/10/569692310.db2.gz PLDXEDDLXIOGPR-UHFFFAOYSA-N 2 0 480.451 1.351 50 0 JDAARP Cc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@H+]2CCCC[C@H]2C)cc1C ZINC000106319568 569853949 /nfs/dbraw/zinc/85/39/49/569853949.db2.gz MONVDJVZLAKMNR-OAQYLSRUSA-N 2 0 450.649 1.990 50 0 JDAARP CC[NH+](CC)CCCN1C(=O)[C@H]2[C@H]3[C@@H]([C@@H]2C1=O)[C@H]1C=C[C@@H]3[C@H]2C(=O)N(CCC[NH+](CC)CC)C(=O)[C@H]21 ZINC000249981298 570078952 /nfs/dbraw/zinc/07/89/52/570078952.db2.gz RGVFOJQGMLCLTE-PEVRESCISA-N 2 0 498.668 1.714 50 0 JDAARP COCC[NH+]1CCC(CN(C)C(=O)C[C@@]2(c3ccccc3F)CC(=O)N(CC[NH+](C)C)C2=O)CC1 ZINC000299760683 570174548 /nfs/dbraw/zinc/17/45/48/570174548.db2.gz QLNFDGMONWCSQC-SANMLTNESA-N 2 0 490.620 1.591 50 0 JDAARP CC[N@@H+]1CCC[C@H]1CN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1c(C)cc(C)cc1C ZINC000021534309 195310457 /nfs/dbraw/zinc/31/04/57/195310457.db2.gz GRSGLTAYQDWEQD-NRFANRHFSA-N 2 0 450.649 1.909 50 0 JDAARP CC(C)C[NH+]1CCO[C@H](CNC(=O)c2ccc(C(=O)NC[C@@H]3C[N@H+](CC(C)C)CCO3)cc2)C1 ZINC000022694278 519730419 /nfs/dbraw/zinc/73/04/19/519730419.db2.gz AFZVDOCHYCRZHR-DNQXCXABSA-N 2 0 474.646 1.860 50 0 JDAARP CC[NH+](CC)CCN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1cc(Cl)ccc1OC ZINC000045944185 520644845 /nfs/dbraw/zinc/64/48/45/520644845.db2.gz GGXSSGGHYLPLEX-UHFFFAOYSA-N 2 0 461.028 1.503 50 0 JDAARP CCOc1ccc(S(=O)(=O)N(CCC[NH+]2CCCCC2)CCC(=O)N2CC[NH2+]CC2)cc1 ZINC000045945146 521190179 /nfs/dbraw/zinc/19/01/79/521190179.db2.gz WSCCYWZVSUZROL-UHFFFAOYSA-N 2 0 466.648 1.774 50 0 JDAARP CC[N@@H+]1CCC[C@@H]1CN(CCC(=O)N1CC[NH2+]CC1)C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000045966807 521632942 /nfs/dbraw/zinc/63/29/42/521632942.db2.gz TYPXEBMTGDSAIM-LJQANCHMSA-N 2 0 462.591 1.461 50 0 JDAARP CC[N@@H+]1CCC[C@H]1CN(CC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(CC(C)C)cc1 ZINC000045974517 521653684 /nfs/dbraw/zinc/65/36/84/521653684.db2.gz WDINELULRMPZKN-NRFANRHFSA-N 2 0 450.649 1.792 50 0 JDAARP COc1cc(C(=O)N(CCC[NH+]2CCCC2)CCC(=O)N2CC[NH2+]CC2)cc(OC)c1OC ZINC000045966911 522064024 /nfs/dbraw/zinc/06/40/24/522064024.db2.gz JAGPUNITLHBYGS-UHFFFAOYSA-N 2 0 462.591 1.462 50 0 JDAARP CCn1c2c(C(=O)NCC3CC[NH+](Cc4ccccc4F)CC3)cnn2c(=O)c2c1CC[NH2+]C2 ZINC000064966208 523251738 /nfs/dbraw/zinc/25/17/38/523251738.db2.gz MRWUOMSPKFQIKL-UHFFFAOYSA-N 2 0 466.561 1.943 50 0 JDAARP COc1cccc([C@]2(CC(=O)N(C)CCC[NH+]3CCCCC3)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000014882756 524193075 /nfs/dbraw/zinc/19/30/75/524193075.db2.gz YKHSSVZIJOBVMB-SANMLTNESA-N 2 0 472.630 1.978 50 0 JDAARP COc1ccc(Cl)cc1S(=O)(=O)N(CCC[NH+]1CCCC1)CC(=O)N1CC[NH2+]CC1 ZINC000045974731 524248199 /nfs/dbraw/zinc/24/81/99/524248199.db2.gz QGRDECUDDKYQEZ-UHFFFAOYSA-N 2 0 459.012 1.257 50 0 JDAARP Cc1cccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@H+]2C[C@H](C)C[C@H](C)C2)c1 ZINC000045945475 524791868 /nfs/dbraw/zinc/79/18/68/524791868.db2.gz KLMCRELQORFCRD-OYRHEFFESA-N 2 0 450.649 1.786 50 0 JDAARP COc1ccc(OC)c(S(=O)(=O)N(CCC[NH+]2CCCC2)CCC(=O)N2CC[NH2+]CC2)c1 ZINC000045945178 524872453 /nfs/dbraw/zinc/87/24/53/524872453.db2.gz BMISSRIIUHZKAE-UHFFFAOYSA-N 2 0 468.620 1.002 50 0 JDAARP COc1ccc(OC)c(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@@H+]2CCCC[C@H]2C)c1 ZINC000045945253 524872660 /nfs/dbraw/zinc/87/26/60/524872660.db2.gz BHOSWXSCDQGDEA-LJQANCHMSA-N 2 0 482.647 1.391 50 0 JDAARP C[C@H]1C[C@H](C)C[NH+](CCN(CCC(=O)N2CC[NH2+]CC2)S(=O)(=O)c2ccc(F)cc2)C1 ZINC000045945373 524886013 /nfs/dbraw/zinc/88/60/13/524886013.db2.gz OXABUWHYFTZZKZ-OALUTQOASA-N 2 0 454.612 1.616 50 0 JDAARP Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)[NH3+])ccc12 ZINC000004534038 526149484 /nfs/dbraw/zinc/14/94/84/526149484.db2.gz FHYIXLQAMONDNN-LSTHTHJFSA-N 2 0 487.601 1.532 50 0 JDAARP COc1ccc(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)cc1S(=O)(=O)NCC[NH+](C)C ZINC000009464740 555237661 /nfs/dbraw/zinc/23/76/61/555237661.db2.gz BEAPKWYZURWOOQ-UHFFFAOYSA-N 2 0 475.615 1.539 50 0 JDAARP CC[N@@H+]1CCC[C@H]1CN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000035401393 569690788 /nfs/dbraw/zinc/69/07/88/569690788.db2.gz LFSAGJQIAFNNSU-SFHVURJKSA-N 2 0 468.620 1.001 50 0 JDAARP C[C@@H]1CCC[C@H](C)[N@H+]1CCN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1cccc(F)c1 ZINC000035401602 569690942 /nfs/dbraw/zinc/69/09/42/569690942.db2.gz ZCLBSVHXKLJMNR-KDURUIRLSA-N 2 0 454.612 1.901 50 0 JDAARP C[C@H]1CCC[C@H](C)[NH+]1CCN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1cccc(F)c1 ZINC000035401607 569690968 /nfs/dbraw/zinc/69/09/68/569690968.db2.gz ZCLBSVHXKLJMNR-OALUTQOASA-N 2 0 454.612 1.901 50 0 JDAARP C[C@@H]1C[C@H](C)C[N@@H+](CCN(CCC(=O)N2CC[NH2+]CC2)S(=O)(=O)c2cccc(F)c2)C1 ZINC000035401549 569690972 /nfs/dbraw/zinc/69/09/72/569690972.db2.gz AQAUWILMXHFTBH-KDURUIRLSA-N 2 0 454.612 1.616 50 0 JDAARP C[C@@H]1C[C@@H](C)C[NH+](CCN(CCC(=O)N2CC[NH2+]CC2)S(=O)(=O)c2cccc(F)c2)C1 ZINC000035401558 569691024 /nfs/dbraw/zinc/69/10/24/569691024.db2.gz AQAUWILMXHFTBH-RTBURBONSA-N 2 0 454.612 1.616 50 0 JDAARP C[NH+]1CCN(CCCN(CCC(=O)N2CC[NH2+]CC2)C(=O)c2ccc(Br)cc2)CC1 ZINC000035421995 569692378 /nfs/dbraw/zinc/69/23/78/569692378.db2.gz PLWXXOBSMKWOCN-UHFFFAOYSA-N 2 0 480.451 1.351 50 0 JDAARP Cc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@H+]2CCCC[C@H]2C)c(C)c1 ZINC000230097318 570044880 /nfs/dbraw/zinc/04/48/80/570044880.db2.gz ONBYUAUYNWKVOD-OAQYLSRUSA-N 2 0 450.649 1.990 50 0 JDAARP C[NH+](C)CCCNS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)NCCC[NH+](C)C)ccc1-2 ZINC000001778240 194138613 /nfs/dbraw/zinc/13/86/13/194138613.db2.gz RCZBVMVEKILPTD-UHFFFAOYSA-N 2 0 494.683 1.718 50 0 JDAARP CCOc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@@H+]2CCCC[C@@H]2C)cc1 ZINC000045945297 521190109 /nfs/dbraw/zinc/19/01/09/521190109.db2.gz WXVSQNALAQAMNH-FQEVSTJZSA-N 2 0 466.648 1.772 50 0 JDAARP CC[N@@H+]1CCC[C@H]1CN(CC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(Br)cc1 ZINC000045974498 521653123 /nfs/dbraw/zinc/65/31/23/521653123.db2.gz QSWCFYSKWQQETA-KRWDZBQOSA-N 2 0 473.437 1.356 50 0 JDAARP CC[NH+]1CCN(CCCNC(=O)c2sc3ncnc(N4CC[NH+](CC)CC4)c3c2C)CC1 ZINC000033048347 521681963 /nfs/dbraw/zinc/68/19/63/521681963.db2.gz FPGMYCYQCGFXJT-UHFFFAOYSA-N 2 0 459.664 1.899 50 0 JDAARP COc1ccc(Cl)cc1S(=O)(=O)N(CCC[NH+]1CCCCC1)CC(=O)N1CC[NH2+]CC1 ZINC000045974714 524247762 /nfs/dbraw/zinc/24/77/62/524247762.db2.gz XWCZYPHOYZYHEQ-UHFFFAOYSA-N 2 0 473.039 1.647 50 0 JDAARP COc1ccc(OC)c(S(=O)(=O)N(CCC[NH+]2CCCCC2)CCC(=O)N2CC[NH2+]CC2)c1 ZINC000045945110 524873191 /nfs/dbraw/zinc/87/31/91/524873191.db2.gz AHZDCJFJDMCWFM-UHFFFAOYSA-N 2 0 482.647 1.392 50 0 JDAARP COc1ccc(S(=O)(=O)N(CCC[NH+]2CCCC2)CCC(=O)N2CC[NH2+]CC2)cc1OC ZINC000045945182 525014129 /nfs/dbraw/zinc/01/41/29/525014129.db2.gz GLPJARRESVSYTB-UHFFFAOYSA-N 2 0 468.620 1.002 50 0 JDAARP COc1ccc(S(=O)(=O)N(CCC[NH+]2CCCC2)CCC(=O)N2CC[NH2+]CC2)cc1Cl ZINC000045945202 525014525 /nfs/dbraw/zinc/01/45/25/525014525.db2.gz XRNIGAZAXFAXTK-UHFFFAOYSA-N 2 0 473.039 1.647 50 0 JDAARP COc1ccc(S(=O)(=O)N(CCC[NH+]2CCCCC2)CCC(=O)N2CC[NH2+]CC2)cc1 ZINC000045945096 525014749 /nfs/dbraw/zinc/01/47/49/525014749.db2.gz LPIYLEGRFBOSFZ-UHFFFAOYSA-N 2 0 452.621 1.384 50 0 JDAARP O=C(CN(C1CC[NH+](Cc2ccccc2)CC1)S(=O)(=O)c1ccc(F)cc1)N1CC[NH2+]CC1 ZINC000045974534 526694936 /nfs/dbraw/zinc/69/49/36/526694936.db2.gz XDOYNNTUJXDIGO-UHFFFAOYSA-N 2 0 474.602 1.913 50 0 JDAARP Cc1c(C)n2c(nc3c2c(=O)n(CC[NH+]2CCCCC2)c(=O)n3C)n1CC[NH+]1CCCCC1 ZINC000010271978 555665313 /nfs/dbraw/zinc/66/53/13/555665313.db2.gz IIEQNYJSDGZNQP-UHFFFAOYSA-N 2 0 455.607 1.738 50 0 JDAARP C[N@@H+]1CCC[C@@H](C(=O)NCCc2nnc3n2CC[NH+](Cc2ccc4c(c2)OCCO4)CC3)C1 ZINC000011813839 555829144 /nfs/dbraw/zinc/82/91/44/555829144.db2.gz GIGRPPDRESTRBJ-LJQANCHMSA-N 2 0 454.575 1.108 50 0 JDAARP COc1cc(C[N@H+]2CCc3nnc([C@@H](C)NC(=O)C4CC[NH+](C)CC4)n3CC2)cc(OC)c1 ZINC000011970205 555873483 /nfs/dbraw/zinc/87/34/83/555873483.db2.gz QZBIOYRTZWLHHS-QGZVFWFLSA-N 2 0 456.591 1.873 50 0 JDAARP COc1ccc(C[N@H+]2CCc3nnc([C@@H](C)NC(=O)C4CC[NH+](C)CC4)n3CC2)cc1OC ZINC000012036572 555889395 /nfs/dbraw/zinc/88/93/95/555889395.db2.gz WWRWXJIJHOKRLX-QGZVFWFLSA-N 2 0 456.591 1.873 50 0 JDAARP COc1ccc(C[N@H+]2CCc3nnc([C@H](C)NC(=O)C4CC[NH+](C)CC4)n3CC2)cc1OC ZINC000012036576 555889429 /nfs/dbraw/zinc/88/94/29/555889429.db2.gz WWRWXJIJHOKRLX-KRWDZBQOSA-N 2 0 456.591 1.873 50 0 JDAARP CC[N@@H+]1CCC[C@H]1CN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1cc(OC)ccc1OC ZINC000015862691 556035896 /nfs/dbraw/zinc/03/58/96/556035896.db2.gz RYALVKQIVMPHDD-SFHVURJKSA-N 2 0 468.620 1.001 50 0 JDAARP COc1ccc(C[N@@H+]2C[C@@H](CN3CC[NH+](C)CC3)C[C@@H](C(=O)NC[C@H]3CCCO3)C2)cc1OC ZINC000023353902 556048457 /nfs/dbraw/zinc/04/84/57/556048457.db2.gz JCPPOKNKOYEQGD-DNVJHFABSA-N 2 0 474.646 1.685 50 0 JDAARP CC[N@@H+]1CCC[C@@H]1CN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1cc(Cl)ccc1OC ZINC000035401412 569690823 /nfs/dbraw/zinc/69/08/23/569690823.db2.gz LEKSUGBLAZQURP-GOSISDBHSA-N 2 0 473.039 1.646 50 0 JDAARP C[C@@H]1CCC[C@@H](C)[NH+]1CCN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1cccc(F)c1 ZINC000035401612 569691035 /nfs/dbraw/zinc/69/10/35/569691035.db2.gz ZCLBSVHXKLJMNR-RTBURBONSA-N 2 0 454.612 1.901 50 0 JDAARP CCCCOc1ccc(C(=O)N(CCC(=O)N2CC[NH2+]CC2)CCN2CC[NH+](C)CC2)cc1 ZINC000035422069 569692647 /nfs/dbraw/zinc/69/26/47/569692647.db2.gz HETHBGDEDRNMDV-UHFFFAOYSA-N 2 0 459.635 1.377 50 0 JDAARP Cc1cc(C)c(S(=O)(=O)N(CC[N@H+]2CCCC[C@H]2C)CC(=O)N2CC[NH2+]CC2)cc1C ZINC000105856430 569853552 /nfs/dbraw/zinc/85/35/52/569853552.db2.gz ZVDUGWYNXKILAP-OAQYLSRUSA-N 2 0 450.649 1.909 50 0 JDAARP CC[NH+](CC)CCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1[C@@H]2[C@@H]2C=C[C@H]1[C@@H]1C(=O)N(CCC[NH+](CC)CC)C(=O)[C@@H]12 ZINC000249981305 570078913 /nfs/dbraw/zinc/07/89/13/570078913.db2.gz RGVFOJQGMLCLTE-PVENIFLGSA-N 2 0 498.668 1.714 50 0 JDAARP CC[N@@H+]1CCC[C@@H]1CN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1c(C)cc(C)cc1C ZINC000021534306 195310637 /nfs/dbraw/zinc/31/06/37/195310637.db2.gz GRSGLTAYQDWEQD-OAQYLSRUSA-N 2 0 450.649 1.909 50 0 JDAARP COc1ccc(Oc2ccc(S(=O)(=O)N(CCCNC(N)=[NH2+])CCCNC(N)=[NH2+])cc2)cc1 ZINC000095945985 129944649 /nfs/dbraw/zinc/94/46/49/129944649.db2.gz INSVNDORFMGIJN-UHFFFAOYSA-N 2 0 477.591 1.225 50 0 JDAARP CCC[NH+]1CCN(CCCNC(=O)c2sc3ncnc(N4CC[NH+](C)CC4)c3c2C)CC1 ZINC000033048267 519858035 /nfs/dbraw/zinc/85/80/35/519858035.db2.gz PTIOZTNLBVTAFN-UHFFFAOYSA-N 2 0 459.664 1.899 50 0 JDAARP CCOc1ccc(S(=O)(=O)N(CCC[NH+]2CCCC2)CCC(=O)N2CC[NH2+]CC2)cc1 ZINC000045945214 521191737 /nfs/dbraw/zinc/19/17/37/521191737.db2.gz RZEFRKWLWGDBLC-UHFFFAOYSA-N 2 0 452.621 1.384 50 0 JDAARP COC(=O)c1ccc(C[N@H+]2CCc3nnc(CCNC(=O)[C@@H]4CCC[NH+](C)C4)n3CC2)cc1 ZINC000014878709 522016448 /nfs/dbraw/zinc/01/64/48/522016448.db2.gz DSPHGQPBJWJYIZ-HXUWFJFHSA-N 2 0 454.575 1.124 50 0 JDAARP COc1cccc([C@@]2(CC(=O)N(C)CCC[NH+]3CCCCC3)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000014882755 524137610 /nfs/dbraw/zinc/13/76/10/524137610.db2.gz YKHSSVZIJOBVMB-AREMUKBSSA-N 2 0 472.630 1.978 50 0 JDAARP Cc1cccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[NH+]2C[C@@H](C)C[C@H](C)C2)c1 ZINC000045945478 524792700 /nfs/dbraw/zinc/79/27/00/524792700.db2.gz KLMCRELQORFCRD-SFTDATJTSA-N 2 0 450.649 1.786 50 0 JDAARP COc1ccc(OC)c(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@@H+]2CCCC[C@@H]2C)c1 ZINC000045945257 524872901 /nfs/dbraw/zinc/87/29/01/524872901.db2.gz BHOSWXSCDQGDEA-IBGZPJMESA-N 2 0 482.647 1.391 50 0 JDAARP Cc1ccccc1S(=O)(=O)N(CCC(=O)N1CC[NH2+]CC1)CC[N@H+]1C[C@H](C)C[C@H](C)C1 ZINC000045945462 525328866 /nfs/dbraw/zinc/32/88/66/525328866.db2.gz VVIYOPPPDUWUDA-BGYRXZFFSA-N 2 0 450.649 1.786 50 0 JDAARP Cc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@H+]2CCCC[C@@H]2C)c(C)c1 ZINC000045945275 525511362 /nfs/dbraw/zinc/51/13/62/525511362.db2.gz ONBYUAUYNWKVOD-NRFANRHFSA-N 2 0 450.649 1.990 50 0 JDAARP Cc1ccc(S(=O)(=O)N(CCC[NH+]2CCCCC2)CCC(=O)N2CC[NH2+]CC2)c(C)c1 ZINC000045945119 525512082 /nfs/dbraw/zinc/51/20/82/525512082.db2.gz MDRRUXDWRVXOGE-UHFFFAOYSA-N 2 0 450.649 1.992 50 0 JDAARP COc1ccc(OC)c(C[N@H+]2CCc3nnc([C@@H](C)NC(=O)C4CC[NH+](C)CC4)n3CC2)c1 ZINC000011880294 555848268 /nfs/dbraw/zinc/84/82/68/555848268.db2.gz WWPIOASORNZAEA-QGZVFWFLSA-N 2 0 456.591 1.873 50 0 JDAARP COc1cc(C[NH2+]CC(C)(C)N2CCOCC2)ccc1OC[C@H](O)C[NH+]1CCC(O)CC1 ZINC000023373336 556049838 /nfs/dbraw/zinc/04/98/38/556049838.db2.gz JBQMZIFEERVVOF-OAQYLSRUSA-N 2 0 451.608 1.092 50 0 JDAARP COc1cc(C(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[NH+]2CCCCC2)cc(OC)c1OC ZINC000035422064 569692505 /nfs/dbraw/zinc/69/25/05/569692505.db2.gz WPBOTLQAQNTFPH-UHFFFAOYSA-N 2 0 462.591 1.462 50 0 JDAARP CCOC(=O)C1=C(COCC[NH3+])NC(COCC[NH3+])=C(C(=O)OC)[C@@H]1c1ccccc1Cl ZINC000038735350 569806308 /nfs/dbraw/zinc/80/63/08/569806308.db2.gz BHRYCUURXPBYOM-SFHVURJKSA-N 2 0 467.950 1.222 50 0 in-vitro JDAARP CC[NH+](CC)CCCN1C(=O)[C@@H]2[C@H]3[C@@H]([C@@H]2C1=O)[C@H]1C=C[C@@H]3[C@H]2C(=O)N(CCC[NH+](CC)CC)C(=O)[C@H]21 ZINC000249981291 570078989 /nfs/dbraw/zinc/07/89/89/570078989.db2.gz RGVFOJQGMLCLTE-DBBOANBKSA-N 2 0 498.668 1.714 50 0 JDAARP CC[N@@H+]1CCC[C@H]1CN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1cc(C)c(C)cc1C ZINC000021534333 195310648 /nfs/dbraw/zinc/31/06/48/195310648.db2.gz DZHHXACJVZSUJN-NRFANRHFSA-N 2 0 450.649 1.909 50 0 JDAARP CC(C)C[NH+]1CCO[C@H](CNC(=O)c2ccc(C(=O)NC[C@H]3C[N@H+](CC(C)C)CCO3)cc2)C1 ZINC000022694275 519730515 /nfs/dbraw/zinc/73/05/15/519730515.db2.gz AFZVDOCHYCRZHR-PSWAGMNNSA-N 2 0 474.646 1.860 50 0 JDAARP CC[N@@H+]1CCC[C@@H]1CN(CC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(Br)cc1 ZINC000045974496 521632488 /nfs/dbraw/zinc/63/24/88/521632488.db2.gz QSWCFYSKWQQETA-QGZVFWFLSA-N 2 0 473.437 1.356 50 0 JDAARP CC[N@@H+]1CCC[C@H]1CN(CC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1cc(Cl)ccc1OC ZINC000045974514 521653579 /nfs/dbraw/zinc/65/35/79/521653579.db2.gz PDERDZLDLLMRNM-KRWDZBQOSA-N 2 0 459.012 1.255 50 0 JDAARP CC[N@@H+]1CCC[C@H]1CN(CCC(=O)N1CC[NH2+]CC1)C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000045966809 521653798 /nfs/dbraw/zinc/65/37/98/521653798.db2.gz TYPXEBMTGDSAIM-IBGZPJMESA-N 2 0 462.591 1.461 50 0 JDAARP C[NH+](C)CCOc1cccc(C[NH2+][C@H]2C[C@H]3C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N3C2)c1 ZINC000014744740 521801239 /nfs/dbraw/zinc/80/12/39/521801239.db2.gz XQFXXKZSFQOJRJ-OPXMRZJTSA-N 2 0 475.593 1.909 50 0 JDAARP CCn1c2c(C(=O)NCC3CC[NH+](CCc4ccc(OC)cc4)CC3)cnn2c(=O)c2c1CC[NH2+]C2 ZINC000064966210 523252226 /nfs/dbraw/zinc/25/22/26/523252226.db2.gz XNMHJHRRHRCYDT-UHFFFAOYSA-N 2 0 492.624 1.855 50 0 JDAARP Cc1cc(C)c(S(=O)(=O)N(CCC[NH+]2CCCCC2)CC(=O)N2CC[NH2+]CC2)cc1C ZINC000045974723 524313307 /nfs/dbraw/zinc/31/33/07/524313307.db2.gz BTCYEYHXFGZGJA-UHFFFAOYSA-N 2 0 450.649 1.910 50 0 JDAARP Cc1cc(C)c(S(=O)(=O)N(CCCN2CC[NH+](C)CC2)CCC(=O)N2CC[NH2+]CC2)c(C)c1 ZINC000045945020 524313877 /nfs/dbraw/zinc/31/38/77/524313877.db2.gz SNCSETYEUYIKOE-UHFFFAOYSA-N 2 0 479.691 1.062 50 0 JDAARP Cc1cc(C)c(S(=O)(=O)N(CCCN2CC[NH+](C)CC2)CCC(=O)N2CC[NH2+]CC2)cc1C ZINC000045945083 524314729 /nfs/dbraw/zinc/31/47/29/524314729.db2.gz LVQFZIBVQMSJPN-UHFFFAOYSA-N 2 0 479.691 1.062 50 0 JDAARP COc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[NH+]2[C@@H](C)CCC[C@@H]2C)cc1 ZINC000045945486 525013731 /nfs/dbraw/zinc/01/37/31/525013731.db2.gz OYSGDORYLMQTIY-PMACEKPBSA-N 2 0 466.648 1.771 50 0 JDAARP COc1ccc(S(=O)(=O)N(CCC[NH+]2CCCCC2)CCC(=O)N2CC[NH2+]CC2)cc1OC ZINC000045945113 525014904 /nfs/dbraw/zinc/01/49/04/525014904.db2.gz WWKTUMIIONMDOJ-UHFFFAOYSA-N 2 0 482.647 1.392 50 0 JDAARP CCOc1cc(C[N@H+]2CCc3nnc([C@@H](C)NC(=O)C4CC[NH+](C)CC4)n3CC2)ccc1O ZINC000011782871 555813614 /nfs/dbraw/zinc/81/36/14/555813614.db2.gz SJOKABSMBKOOLB-QGZVFWFLSA-N 2 0 456.591 1.960 50 0 JDAARP COc1ccc(OC)c(C[N@H+]2CCc3nnc([C@H](C)NC(=O)C4CC[NH+](C)CC4)n3CC2)c1 ZINC000011880295 555848252 /nfs/dbraw/zinc/84/82/52/555848252.db2.gz WWPIOASORNZAEA-KRWDZBQOSA-N 2 0 456.591 1.873 50 0 JDAARP COc1ccc(C[N@@H+]2C[C@@H](CN3CC[NH+](C)CC3)C[C@@H](C(=O)NC[C@@H]3CCCO3)C2)cc1OC ZINC000023353899 556048538 /nfs/dbraw/zinc/04/85/38/556048538.db2.gz JCPPOKNKOYEQGD-ZLNRFVROSA-N 2 0 474.646 1.685 50 0 JDAARP C[C@@H]1CCCC[N@@H+]1CCN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(F)c(F)c1 ZINC000035401463 569690834 /nfs/dbraw/zinc/69/08/34/569690834.db2.gz LSDXHEBWBNFYQO-QGZVFWFLSA-N 2 0 458.575 1.652 50 0 JDAARP COc1cc(C(=O)N(CCC[NH+]2CCCCC2)CCC(=O)N2CC[NH2+]CC2)cc(OC)c1OC ZINC000035422011 569692363 /nfs/dbraw/zinc/69/23/63/569692363.db2.gz UOQQOEIDCGWLPY-UHFFFAOYSA-N 2 0 476.618 1.853 50 0 JDAARP COc1cc(C(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@@H+]2CCCC[C@@H]2C)cc(OC)c1OC ZINC000035422047 569692541 /nfs/dbraw/zinc/69/25/41/569692541.db2.gz JNOVCAGGZQSRGG-IBGZPJMESA-N 2 0 476.618 1.851 50 0 JDAARP Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)[NH3+])ccc12 ZINC000100656050 569766137 /nfs/dbraw/zinc/76/61/37/569766137.db2.gz FHYIXLQAMONDNN-FFZOFVMBSA-N 2 0 487.601 1.532 50 0 JDAARP CC(C)C[NH+]1CCO[C@@H](CNC(=O)c2ccc(C(=O)NC[C@H]3C[N@H+](CC(C)C)CCO3)cc2)C1 ZINC000105139162 569852732 /nfs/dbraw/zinc/85/27/32/569852732.db2.gz AFZVDOCHYCRZHR-ZEQRLZLVSA-N 2 0 474.646 1.860 50 0 JDAARP COc1cccc([C@]2(CC(=O)N3CC[NH+](C4CCCC4)CC3)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000299763512 570174918 /nfs/dbraw/zinc/17/49/18/570174918.db2.gz OBWNRFISPLCUIC-SANMLTNESA-N 2 0 470.614 1.730 50 0 JDAARP COC(=O)c1ccc(CN2CCc3c(C(=O)NCCCn4ccnc4)c(OC)cc(=O)n3CC2)cc1 ZINC000299795968 570177131 /nfs/dbraw/zinc/17/71/31/570177131.db2.gz NCFCXGZIBNYYPV-UHFFFAOYSA-N 2 0 493.564 1.718 50 0 JDAARP CC(C)Cc1ccc(S(=O)(=O)N(CCC[NH+]2CCCC2)CC(=O)N2CC[NH2+]CC2)cc1 ZINC000045974733 519440980 /nfs/dbraw/zinc/44/09/80/519440980.db2.gz OYUUYNNBAHKWQJ-UHFFFAOYSA-N 2 0 450.649 1.794 50 0 JDAARP CC(C)c1ccc(S(=O)(=O)N(CCCN2CC[NH+](C)CC2)CCC(=O)N2CC[NH2+]CC2)cc1 ZINC000045945061 519838426 /nfs/dbraw/zinc/83/84/26/519838426.db2.gz SBCHZRMFMKSYDQ-UHFFFAOYSA-N 2 0 479.691 1.260 50 0 JDAARP CC[N@@H+]1CCC[C@@H]1CN(CC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1cc(Cl)ccc1OC ZINC000045974512 521632898 /nfs/dbraw/zinc/63/28/98/521632898.db2.gz PDERDZLDLLMRNM-QGZVFWFLSA-N 2 0 459.012 1.255 50 0 JDAARP CC[N@@H+]1CCC[C@@H]1CN(CC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(CC(C)C)cc1 ZINC000045974516 521633711 /nfs/dbraw/zinc/63/37/11/521633711.db2.gz WDINELULRMPZKN-OAQYLSRUSA-N 2 0 450.649 1.792 50 0 JDAARP COC(=O)c1ccc(C[N@H+]2CCc3nnc(CCNC(=O)[C@H]4CCC[NH+](C)C4)n3CC2)cc1 ZINC000014878710 522016168 /nfs/dbraw/zinc/01/61/68/522016168.db2.gz DSPHGQPBJWJYIZ-FQEVSTJZSA-N 2 0 454.575 1.124 50 0 JDAARP CCc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@@H+]2CCCC[C@@H]2C)cc1 ZINC000045945293 524010617 /nfs/dbraw/zinc/01/06/17/524010617.db2.gz IAVXNLWUYUKFBV-FQEVSTJZSA-N 2 0 450.649 1.936 50 0 JDAARP Cc1ccc(C)c(S(=O)(=O)N(CCC[NH+]2CCCCC2)CCC(=O)N2CC[NH2+]CC2)c1 ZINC000045945107 524185670 /nfs/dbraw/zinc/18/56/70/524185670.db2.gz RGPMCZBTUJPOLK-UHFFFAOYSA-N 2 0 450.649 1.992 50 0 JDAARP Cc1cc(C)c(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[NH+]2CCCCC2)cc1C ZINC000045945335 524313183 /nfs/dbraw/zinc/31/31/83/524313183.db2.gz PTLAGGXBAATIFU-UHFFFAOYSA-N 2 0 450.649 1.910 50 0 JDAARP COc1ccc(OC)c(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[NH+]2CCCCC2)c1 ZINC000045945309 524872329 /nfs/dbraw/zinc/87/23/29/524872329.db2.gz CHQCMNKFTWHCGR-UHFFFAOYSA-N 2 0 468.620 1.002 50 0 JDAARP Cc1ccc(S(=O)(=O)N(CCC[NH+]2CCCCC2)CCC(=O)N2CC[NH2+]CC2)cc1C ZINC000045945123 525511294 /nfs/dbraw/zinc/51/12/94/525511294.db2.gz WTWWGECUTZATCJ-UHFFFAOYSA-N 2 0 450.649 1.992 50 0 JDAARP Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)[NH3+])ccc12 ZINC000004534040 526148301 /nfs/dbraw/zinc/14/83/01/526148301.db2.gz FHYIXLQAMONDNN-UXPWSPDFSA-N 2 0 487.601 1.532 50 0 JDAARP COc1cc(OC)c(OC)cc1C[N@H+]1CCc2nnc([C@@H](C)NC(=O)C3CC[NH+](C)CC3)n2CC1 ZINC000012195248 555941316 /nfs/dbraw/zinc/94/13/16/555941316.db2.gz LTQKUESUQVLXFF-QGZVFWFLSA-N 2 0 486.617 1.881 50 0 JDAARP C[C@@H]1C[C@@H](C)C[NH+](CCN(CCC(=O)N2CC[NH2+]CC2)S(=O)(=O)c2ccc(F)c(F)c2)C1 ZINC000035401579 569691007 /nfs/dbraw/zinc/69/10/07/569691007.db2.gz BCHLSWFQEPRKAU-QZTJIDSGSA-N 2 0 472.602 1.755 50 0 JDAARP COc1cc(C(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@@H+]2CCCC[C@H]2C)cc(OC)c1OC ZINC000035422046 569692606 /nfs/dbraw/zinc/69/26/06/569692606.db2.gz JNOVCAGGZQSRGG-LJQANCHMSA-N 2 0 476.618 1.851 50 0 JDAARP O=C(CN(C1CC[NH+](Cc2ccccc2)CC1)S(=O)(=O)c1ccccc1)N1CC[NH2+]CC1 ZINC000035534533 569701437 /nfs/dbraw/zinc/70/14/37/569701437.db2.gz BTKJJODGEHLXDS-UHFFFAOYSA-N 2 0 456.612 1.774 50 0 JDAARP CCOC(=O)C1=C(COCC[NH3+])NC(COCC[NH3+])=C(C(=O)OC)[C@H]1c1ccccc1Cl ZINC000038735353 569806323 /nfs/dbraw/zinc/80/63/23/569806323.db2.gz BHRYCUURXPBYOM-GOSISDBHSA-N 2 0 467.950 1.222 50 0 in-vitro JDAARP Cc1ccccc1S(=O)(=O)N(CCC(=O)N1CC[NH2+]CC1)CC[NH+]1C[C@H](C)C[C@@H](C)C1 ZINC000105852013 569853515 /nfs/dbraw/zinc/85/35/15/569853515.db2.gz VVIYOPPPDUWUDA-WOJBJXKFSA-N 2 0 450.649 1.786 50 0 JDAARP Cc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[NH+]2C[C@H](C)C[C@@H](C)C2)cc1 ZINC000105851982 569853560 /nfs/dbraw/zinc/85/35/60/569853560.db2.gz AXIAISIXUGHTTL-NHCUHLMSSA-N 2 0 450.649 1.786 50 0 JDAARP CCOc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[NH+]2C[C@H](C)C[C@@H](C)C2)cc1 ZINC000169683717 569871178 /nfs/dbraw/zinc/87/11/78/569871178.db2.gz KEDNKVVGKOLJDL-NHCUHLMSSA-N 2 0 480.675 1.876 50 0 JDAARP CCOc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@@H+]2CCCC[C@H]2C)cc1 ZINC000245238134 570057393 /nfs/dbraw/zinc/05/73/93/570057393.db2.gz WXVSQNALAQAMNH-HXUWFJFHSA-N 2 0 466.648 1.772 50 0 JDAARP COCC[NH+]1CCC(CN(C)C(=O)C[C@]2(c3ccccc3F)CC(=O)N(CC[NH+](C)C)C2=O)CC1 ZINC000299760679 570174535 /nfs/dbraw/zinc/17/45/35/570174535.db2.gz QLNFDGMONWCSQC-AREMUKBSSA-N 2 0 490.620 1.591 50 0 JDAARP C[NH+]1CCN([C@@H]2CC[N@H+](Cc3ccccc3)C[C@@H]2CCC(=O)NCCN2CCOCC2)CC1 ZINC000299797589 570177365 /nfs/dbraw/zinc/17/73/65/570177365.db2.gz OFRPGKTUWNRDOC-LOSJGSFVSA-N 2 0 457.663 1.353 50 0 JDAARP