smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC[NH+]1CCC(N2C[C@@H]([NH2+]Cc3ccc(OCc4ccccc4)cc3)C[C@H]2C(=O)NCC)CC1 ZINC000020909614 195245898 /nfs/dbraw/zinc/24/58/98/195245898.db2.gz XZFXJKQOLRTFNB-LSYYVWMOSA-N 2 0 478.681 3.809 50 0 JHAARP CC1=C(C(=O)NCCC[N@@H+](C)C2CCCCC2)C2(CC[NH+](Cc3ccccc3)CC2)OC1=O ZINC000020926135 195249229 /nfs/dbraw/zinc/24/92/29/195249229.db2.gz BEPJUKQFJURSKR-UHFFFAOYSA-N 2 0 453.627 3.665 50 0 biogenic JHAARP CC[N@@H+]1CCC[C@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[NH+](CCc2ccccc2)C1 ZINC000014539809 555829750 /nfs/dbraw/zinc/82/97/50/555829750.db2.gz OVMHMJBLDRDMML-ZEVJAHDQSA-N 2 0 480.628 3.546 50 0 JHAARP CCc1c(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)c(=O)cc(C)n1CC[NH+]1CCCCC1 ZINC000012149257 555921385 /nfs/dbraw/zinc/92/13/85/555921385.db2.gz YWLJMTGHUALRBO-UHFFFAOYSA-N 2 0 464.654 3.599 50 0 JHAARP Cc1cccc[n+]1[C@@H]1[C@H](c2ccc(Br)cc2)C(C#N)=C(C(C#N)=C=[NH2+])N[C@@]1(O)C1CC1 ZINC000033438482 569626342 /nfs/dbraw/zinc/62/63/42/569626342.db2.gz KGTOZXZPCIFWLP-GMKZXUHWSA-N 2 0 475.370 3.548 50 0 JHAARP CCC[NH+]1CCN(CCCNC(=O)C2CC[NH+](Cc3cn(C)c4ccc(Cl)cc34)CC2)CC1 ZINC000035562283 569704803 /nfs/dbraw/zinc/70/48/03/569704803.db2.gz LBQWMPAUGNLRIY-UHFFFAOYSA-N 2 0 474.093 3.578 50 0 JHAARP COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(Cl)cc3)C[C@@H]1[C@H](C(=O)NCC[NH+]1CCCCC1)C2 ZINC000035911141 569726364 /nfs/dbraw/zinc/72/63/64/569726364.db2.gz BXPSRSXZHBZHGX-XNMGPUDCSA-N 2 0 497.083 3.814 50 0 JHAARP CC1=C(C(=O)NCCC[NH+]2[C@@H](C)CCC[C@@H]2C)C2(CC[NH+](Cc3ccccc3)CC2)OC1=O ZINC000021868424 520797309 /nfs/dbraw/zinc/79/73/09/520797309.db2.gz NAAHOQRBHVRICK-SFTDATJTSA-N 2 0 453.627 3.664 50 0 biogenic JHAARP C[N@@H+]1CCC[C@@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(F)c2)C[NH+](Cc2ccccc2)C1 ZINC000014744955 523823950 /nfs/dbraw/zinc/82/39/50/523823950.db2.gz ULCOVSWLKIYMLA-JBRSBNLGSA-N 2 0 453.602 3.943 50 0 JHAARP COc1cccc(C[C@H](C2CCN(C(=O)[C@H]3CCC[N@H+](C)C3)CC2)[NH+](C)Cc2ccccn2)c1 ZINC000012247044 526077536 /nfs/dbraw/zinc/07/75/36/526077536.db2.gz WXUHSADRCYAFFF-RPLLCQBOSA-N 2 0 464.654 3.714 50 0 JHAARP C[C@H]([NH2+]C[C@@H](O)COc1ccc(OC[C@@H](O)C[NH2+][C@@H](C)c2ccccc2)cc1)c1ccccc1 ZINC000013659930 555555753 /nfs/dbraw/zinc/55/57/53/555555753.db2.gz GMVQSYNITLQCBC-LIOHBJMPSA-N 2 0 464.606 3.868 50 0 JHAARP C[C@@H]([NH2+]C[C@@H](O)COc1ccc(OC[C@@H](O)C[NH2+][C@@H](C)c2ccccc2)cc1)c1ccccc1 ZINC000013659926 555555900 /nfs/dbraw/zinc/55/59/00/555555900.db2.gz GMVQSYNITLQCBC-MNHALERFSA-N 2 0 464.606 3.868 50 0 JHAARP CCCOc1ccc(N2C(=O)C[C@@H]([NH2+]CC3CC[NH+](Cc4ccc(OC)cc4)CC3)C2=O)cc1 ZINC000010078968 555616517 /nfs/dbraw/zinc/61/65/17/555616517.db2.gz XIAYMVDTAXNJAM-RUZDIDTESA-N 2 0 465.594 3.618 50 0 JHAARP COc1cccc(C[NH2+]Cc2ccc(OC)c(OC[C@H](O)C[N@H+](C)Cc3ccccc3)c2)c1 ZINC000011998973 555881872 /nfs/dbraw/zinc/88/18/72/555881872.db2.gz RBYHWXBYVIFLKT-XMMPIXPASA-N 2 0 450.579 3.865 50 0 JHAARP CC[NH+](CC)CCNC(=O)C1CC[NH+](Cc2ccc(OCc3ccccc3)c(OC)c2)CC1 ZINC000015855936 556023962 /nfs/dbraw/zinc/02/39/62/556023962.db2.gz RIJOBVVQXRVBJN-UHFFFAOYSA-N 2 0 453.627 3.944 50 0 JHAARP C[NH+](C)[C@H](CNC(=O)c1ccc(C(=O)NC[C@H](c2ccsc2)[NH+](C)C)cc1)c1ccsc1 ZINC000025332198 556209422 /nfs/dbraw/zinc/20/94/22/556209422.db2.gz QGKZLYLFFUSTCW-FGZHOGPDSA-N 2 0 470.664 3.875 50 0 JHAARP COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(Cl)cc3)C[C@@H]1[C@@H](C(=O)NCC[NH+]1CCCCC1)C2 ZINC000169679418 569869687 /nfs/dbraw/zinc/86/96/87/569869687.db2.gz BXPSRSXZHBZHGX-AHKZPQOWSA-N 2 0 497.083 3.814 50 0 JHAARP O=c1c(C[NH+]2CCN(c3ccc(F)cc3)CC2)cc2cc3c(cc2n1CC[NH+]1CCCCC1)OCO3 ZINC000299777791 570176211 /nfs/dbraw/zinc/17/62/11/570176211.db2.gz PDSGWPFNKFFETK-UHFFFAOYSA-N 2 0 492.595 3.677 50 0 JHAARP COC(=O)c1ccc(C[NH+]2CCC(c3nnc(SCC[NH+]4CCCCC4)n3C)CC2)cc1 ZINC000014986759 522007696 /nfs/dbraw/zinc/00/76/96/522007696.db2.gz JAOSPLRKNZCIAX-UHFFFAOYSA-N 2 0 457.644 3.559 50 0 JHAARP COc1ccc(C[NH+]2CCC(c3nnc(SCC[NH+]4CCCCC4)n3C)CC2)c(OC)c1OC ZINC000011968113 555872654 /nfs/dbraw/zinc/87/26/54/555872654.db2.gz GIMXNLCNBCCMMS-UHFFFAOYSA-N 2 0 489.686 3.799 50 0 JHAARP C[C@@H](NC(=O)C1CC[NH+](C)CC1)c1nnc2n1CC[N@@H+](Cc1ccc(-c3ccccc3Cl)o1)CC2 ZINC000011974090 555875273 /nfs/dbraw/zinc/87/52/73/555875273.db2.gz YKHWLDHRIYPFQA-GOSISDBHSA-N 2 0 497.043 3.769 50 0 JHAARP C[NH+](C)CCCN1C(=O)N[C@@](Cc2ccc(F)cc2)(C2CC[NH+](C[C@@H]3CC=CCC3)CC2)C1=O ZINC000014881037 524055862 /nfs/dbraw/zinc/05/58/62/524055862.db2.gz KLCRAOSWHXLPOJ-AMGIVPHBSA-N 2 0 470.633 3.679 50 0 JHAARP C[C@@H]([NH2+]Cc1ccccc1C[NH+]1CCCCC1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000008750005 554652380 /nfs/dbraw/zinc/65/23/80/554652380.db2.gz SFTNJSGBTURWRS-OAQYLSRUSA-N 2 0 484.666 3.574 50 0 JHAARP CCOC(=O)N1CCN(C(=O)[C@@H]2CC23CC[NH+](Cc2cc(C[NH+]4CCCCC4)cs2)CC3)CC1 ZINC000011814710 555829906 /nfs/dbraw/zinc/82/99/06/555829906.db2.gz UORHFUGSJPWOAM-QHCPKHFHSA-N 2 0 488.698 3.637 50 0 JHAARP CCC[C@]1(C2CC[NH+](Cc3cc4ccccc4[nH]3)CC2)NC(=O)N(CC[C@@H]2CCC[N@@H+]2C)C1=O ZINC000012190799 555938167 /nfs/dbraw/zinc/93/81/67/555938167.db2.gz KRMAJSRADMGBPZ-WNCULLNHSA-N 2 0 465.642 3.955 50 0 JHAARP CCCC[N@@H+](Cc1ccccc1)Cc1ccc(C(=O)NCC2([NH+]3CCOCC3)CCCCC2)c(=O)[nH]1 ZINC000020782817 195224918 /nfs/dbraw/zinc/22/49/18/195224918.db2.gz QYONBIIQYSUHJC-UHFFFAOYSA-N 2 0 494.680 3.942 50 0 JHAARP C[NH+](C)CCCN1C(=O)N[C@](Cc2ccc(F)cc2)(C2CC[NH+](C[C@H]3CC=CCC3)CC2)C1=O ZINC000014881036 524055574 /nfs/dbraw/zinc/05/55/74/524055574.db2.gz KLCRAOSWHXLPOJ-WXVAWEFUSA-N 2 0 470.633 3.679 50 0 JHAARP COc1cccc(C[C@H](C2CCN(C(=O)[C@@H]3CCC[N@H+](C)C3)CC2)[NH+](C)Cc2ccccn2)c1 ZINC000012247042 526076058 /nfs/dbraw/zinc/07/60/58/526076058.db2.gz WXUHSADRCYAFFF-SHQCIBLASA-N 2 0 464.654 3.714 50 0 JHAARP COc1ccc(C[NH2+]CCOc2ccccc2)cc1OC[C@@H](O)C[N@H+](C)Cc1ccccc1 ZINC000012072370 555902231 /nfs/dbraw/zinc/90/22/31/555902231.db2.gz BCUJOAWPXSAMMX-DEOSSOPVSA-N 2 0 450.579 3.736 50 0 JHAARP O=C1C[C@H]([NH2+]C2CCCCCC2)C(=O)N1c1ccc(N2C(=O)C[C@H]([NH2+]C3CCCCCC3)C2=O)cc1 ZINC000017166637 556230125 /nfs/dbraw/zinc/23/01/25/556230125.db2.gz BNLUVLHISZVEPN-ZEQRLZLVSA-N 2 0 494.636 3.575 50 0 JHAARP Cc1ccc(NC(=O)NCC[N@H+]2CCC[C@@H](C)C2)cc1NC(=O)NCC[NH+]1CCC[C@H](C)C1 ZINC000109042090 569860437 /nfs/dbraw/zinc/86/04/37/569860437.db2.gz LAWIIMSDQPCEHO-UXHICEINSA-N 2 0 458.651 3.702 50 0 JHAARP CCC[NH+]1CCN(c2ncnc3sc(C(=O)NCCC[NH+]4CCCCCC4)c(C)c32)CC1 ZINC000033048441 519860614 /nfs/dbraw/zinc/86/06/14/519860614.db2.gz INZBSOVDGFKEFM-UHFFFAOYSA-N 2 0 458.676 3.528 50 0 JHAARP C[NH+](C)CCn1cnc2sc3c(c2c1=O)CC[C@@H]([NH2+]Cc1ccc(OC(F)(F)F)cc1)C3 ZINC000014973576 521821167 /nfs/dbraw/zinc/82/11/67/521821167.db2.gz WQAJBLDZQOJSEE-OAHLLOKOSA-N 2 0 466.529 3.565 50 0 JHAARP CCCOc1ccc(N2C(=O)C[C@@H]([NH2+]CC3CC[NH+](Cc4ccc(F)cc4)CC3)C2=O)cc1 ZINC000009287934 555061442 /nfs/dbraw/zinc/06/14/42/555061442.db2.gz NGRZMUCIESGJMX-XMMPIXPASA-N 2 0 453.558 3.748 50 0 JHAARP CC(C)[C@H]([NH2+]CC(=O)NC1CC[NH+](Cc2ccccc2)CC1)c1ccc2c(c1)OCCCO2 ZINC000012996560 556189384 /nfs/dbraw/zinc/18/93/84/556189384.db2.gz KWAALVOSQDNDNR-MHZLTWQESA-N 2 0 451.611 3.915 50 0 JHAARP Cc1ccc(CNC(=O)c2nn(C)c3c2C[C@@H]([NH2+]CC2([NH+]4CCCCC4)CCCCC2)CC3)o1 ZINC000032578218 556445587 /nfs/dbraw/zinc/44/55/87/556445587.db2.gz HNTSFVSHRYMDRH-NRFANRHFSA-N 2 0 467.658 3.887 50 0 JHAARP O=C(c1ccc(C(=O)N2CCC([NH+]3CCCCC3)CC2)cc1)N1CCC([NH+]2CCCCC2)CC1 ZINC000095837022 569728849 /nfs/dbraw/zinc/72/88/49/569728849.db2.gz HOUMUCTZMMLNTR-UHFFFAOYSA-N 2 0 466.670 3.868 50 0 in-vitro JHAARP CCC[NH+](CCC)CCCNC(=O)CCC(=O)Nc1ccc2nc(N3CC[NH+](C)CC3)cc(C)c2c1 ZINC000020136282 521645219 /nfs/dbraw/zinc/64/52/19/521645219.db2.gz XDISFAJZSFPPPQ-UHFFFAOYSA-N 2 0 496.700 3.642 50 0 JHAARP COC(=O)c1ccc(C[NH2+]CC[C@@H]2CCC(=O)N2C[C@@H](c2cccnc2)[NH+]2CCCCC2)cc1 ZINC000012452681 522031610 /nfs/dbraw/zinc/03/16/10/522031610.db2.gz UTYVVLLHSHTOPV-DQEYMECFSA-N 2 0 464.610 3.566 50 0 JHAARP COC(=O)c1ccc(C[NH2+]CC[C@H]2CCC(=O)N2C[C@@H](c2cccnc2)[NH+]2CCCCC2)cc1 ZINC000012452683 522032447 /nfs/dbraw/zinc/03/24/47/522032447.db2.gz UTYVVLLHSHTOPV-RPBOFIJWSA-N 2 0 464.610 3.566 50 0 JHAARP Cc1ccc(NC(=O)NCC2([NH+](C)C)CCCC2)cc1NC(=O)NCC1([NH+](C)C)CCCC1 ZINC000040149920 569819471 /nfs/dbraw/zinc/81/94/71/569819471.db2.gz QQMUIUQLVAKRPY-UHFFFAOYSA-N 2 0 458.651 3.987 50 0 JHAARP CC1=C(C(=O)NCCC[N@H+]2[C@H](C)CCC[C@@H]2C)C2(CC[NH+](Cc3ccccc3)CC2)OC1=O ZINC000021868418 520797709 /nfs/dbraw/zinc/79/77/09/520797709.db2.gz NAAHOQRBHVRICK-OYRHEFFESA-N 2 0 453.627 3.664 50 0 biogenic JHAARP Cc1c(C(=O)NCC2CC[NH+](Cc3cccc(C)c3)CC2)sc2ncnc(N3CC[NH+](C)CC3)c12 ZINC000033048253 525608104 /nfs/dbraw/zinc/60/81/04/525608104.db2.gz ODYUXINDDMZTEX-UHFFFAOYSA-N 2 0 492.693 3.702 50 0 JHAARP COc1cccc(C[NH2+]Cc2ccc(OC)c(OC[C@@H](O)C[N@H+](C)Cc3ccccc3)c2)c1 ZINC000011998969 555881822 /nfs/dbraw/zinc/88/18/22/555881822.db2.gz RBYHWXBYVIFLKT-DEOSSOPVSA-N 2 0 450.579 3.865 50 0 JHAARP CCC[C@@]1(C2CC[NH+](Cc3cc4ccccc4[nH]3)CC2)NC(=O)N(CC[C@H]2CCC[N@@H+]2C)C1=O ZINC000012190800 555938125 /nfs/dbraw/zinc/93/81/25/555938125.db2.gz KRMAJSRADMGBPZ-KCWPFWIISA-N 2 0 465.642 3.955 50 0 JHAARP CCC[NH+]1CCC([NH+]2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3CCc2ccccc2)CC1 ZINC000014540650 555830848 /nfs/dbraw/zinc/83/08/48/555830848.db2.gz LIZYYVXTRUNFQU-UHFFFAOYSA-N 2 0 489.664 3.798 50 0 JHAARP CN(C)c1cccc(NC(=O)CC[C@H]2C[N@H+](Cc3ccccc3)CC[C@H]2N2CC[NH+](C)CC2)c1 ZINC000019757487 556366462 /nfs/dbraw/zinc/36/64/62/556366462.db2.gz QMRLAQBUPGXSLV-RPLLCQBOSA-N 2 0 463.670 3.609 50 0 JHAARP C[NH+]1CCN(CCCNC(=O)C2CC[NH+](Cc3cc4ccccc4n3Cc3ccccc3)CC2)CC1 ZINC000035561566 569704420 /nfs/dbraw/zinc/70/44/20/569704420.db2.gz YLIJAZDDFNIGPJ-UHFFFAOYSA-N 2 0 487.692 3.655 50 0 JHAARP CCCC[N@H+](CCNC(=O)c1sc2ncnc(N3CC[NH+](C)CC3)c2c1C)Cc1cccs1 ZINC000033048310 520508861 /nfs/dbraw/zinc/50/88/61/520508861.db2.gz PFQDKASACRZVAW-UHFFFAOYSA-N 2 0 486.711 3.845 50 0 JHAARP CCn1nc(C(=O)N2CCC[N@H+](C)CC2)c2c1CC[C@@H]([NH2+]CC1(c3ccccc3)CCCC1)C2 ZINC000014743354 523611119 /nfs/dbraw/zinc/61/11/19/523611119.db2.gz TUNCBZPBDMDBFH-HSZRJFAPSA-N 2 0 463.670 3.640 50 0 JHAARP Cc1c(C(=O)NCC2CC[NH+](Cc3ccc(F)cc3)CC2)sc2ncnc(N3CC[NH+](C)CC3)c12 ZINC000033048311 525607469 /nfs/dbraw/zinc/60/74/69/525607469.db2.gz OBZBJXHEHNPMSZ-UHFFFAOYSA-N 2 0 496.656 3.533 50 0 JHAARP CCC[NH+]1CCN(c2nnc(-n3cccc3C[NH2+]CCc3ccc(OCC)cc3)s2)CC1 ZINC000009265791 555041999 /nfs/dbraw/zinc/04/19/99/555041999.db2.gz XMIAGISNJXEPJD-UHFFFAOYSA-N 2 0 454.644 3.592 50 0 JHAARP O=C(CC[NH+]1Cc2ccccc2O[C@H](c2ccccc2F)C1)N1CCC([N@@H+]2CCC[C@H](O)C2)CC1 ZINC000012019959 562958460 /nfs/dbraw/zinc/95/84/60/562958460.db2.gz WKNYXGJOIYXDGC-HOFKKMOUSA-N 2 0 481.612 3.599 50 0 JHAARP COc1cccc([C@@H]2C[N@H+](Cc3ccc[nH]3)C[C@@H]2CN(CC[NH+]2CCCC2)C(=O)C(C)C)c1 ZINC000105052640 569852594 /nfs/dbraw/zinc/85/25/94/569852594.db2.gz KRWPXTYFDGCFBS-BVAGGSTKSA-N 2 0 452.643 3.819 50 0 JHAARP C[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@H](C1CCCC1)N1CCN(C(=O)c2ccccc2F)CC1 ZINC000245328845 570066163 /nfs/dbraw/zinc/06/61/63/570066163.db2.gz QBDMXLHSCBAFKB-BWKNWUBXSA-N 2 0 472.649 3.523 50 0 JHAARP CC[NH+](CC)CCNC(=O)c1c(C)oc2cc3c(cc21)oc(C)c3C(=O)NCC[NH+](CC)CC ZINC000006511867 520681572 /nfs/dbraw/zinc/68/15/72/520681572.db2.gz IDYVLOQSQBMNHR-UHFFFAOYSA-N 2 0 470.614 3.939 50 0 JHAARP CCOC(=O)[C@@H]1CCC[N@H+](Cc2cc3cc4c(cc3n(CC[NH+]3CCCCC3)c2=O)CCC4)C1 ZINC000014995911 521113144 /nfs/dbraw/zinc/11/31/44/521113144.db2.gz RGDULXORSRNKGS-HSZRJFAPSA-N 2 0 465.638 3.751 50 0 JHAARP CCn1nc(C(=O)N2CCC[N@H+](C)CC2)c2c1CC[C@H]([NH2+]CC1(c3ccccc3)CCCC1)C2 ZINC000014743353 523610890 /nfs/dbraw/zinc/61/08/90/523610890.db2.gz TUNCBZPBDMDBFH-QHCPKHFHSA-N 2 0 463.670 3.640 50 0 JHAARP CCOC(=O)N1CCN(C(=O)[C@H]2CC23CC[NH+](Cc2cc(C[NH+]4CCCCC4)cs2)CC3)CC1 ZINC000011814713 555829931 /nfs/dbraw/zinc/82/99/31/555829931.db2.gz UORHFUGSJPWOAM-HSZRJFAPSA-N 2 0 488.698 3.637 50 0 JHAARP C[N@@H+]1CCC[C@H]1CCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[NH+](Cc2ccccc2)C1 ZINC000014541502 555832039 /nfs/dbraw/zinc/83/20/39/555832039.db2.gz MECMQMZASZQLBO-FBLLAGFSSA-N 2 0 466.601 3.503 50 0 JHAARP CC[NH+]1CCN(c2ccc(NC(=O)C[NH2+][C@@H](c3ccc4c(c3)OCCCO4)C(C)C)cc2)CC1 ZINC000012533930 556006048 /nfs/dbraw/zinc/00/60/48/556006048.db2.gz STSQUHPKPJBDMA-HHHXNRCGSA-N 2 0 466.626 3.915 50 0 JHAARP Cc1ccc(Cn2c(C[NH+]3CCC(C(=O)NCCN4CC[NH+](C)CC4)CC3)cc3ccccc32)cc1 ZINC000035561575 569704488 /nfs/dbraw/zinc/70/44/88/569704488.db2.gz CIIBMTHRKBRKID-UHFFFAOYSA-N 2 0 487.692 3.574 50 0 JHAARP O=c1cc(CN2CC[NH+](C3CCCCC3)CC2)nc(N2CCC[N@@H+](Cc3cccc(Cl)c3)CC2)[nH]1 ZINC000035926879 569729998 /nfs/dbraw/zinc/72/99/98/569729998.db2.gz YIWQEZQJQIXAQX-UHFFFAOYSA-N 2 0 499.103 3.586 50 0 JHAARP CC(C)Cn1cc(NC(=O)N(CC[NH+]2CCCC2)C2CC[NH+](C)CC2)c2ccccc2c1=O ZINC000020941568 195256115 /nfs/dbraw/zinc/25/61/15/195256115.db2.gz MNGHOJJCDYWDIJ-UHFFFAOYSA-N 2 0 453.631 3.681 50 0 JHAARP COc1ccc(C[NH2+]CCOc2ccccc2)cc1OC[C@H](O)C[N@H+](C)Cc1ccccc1 ZINC000012072371 555902203 /nfs/dbraw/zinc/90/22/03/555902203.db2.gz BCUJOAWPXSAMMX-XMMPIXPASA-N 2 0 450.579 3.736 50 0 JHAARP CC[NH+]1CCN(c2ccc(NC(=O)C[NH2+][C@H](c3ccc4c(c3)OCCCO4)C(C)C)cc2)CC1 ZINC000012533929 556006197 /nfs/dbraw/zinc/00/61/97/556006197.db2.gz STSQUHPKPJBDMA-MHZLTWQESA-N 2 0 466.626 3.915 50 0 JHAARP CCCOc1ccc(N2C(=O)C[C@H]([NH2+]CC3CC[NH+](Cc4ccc(OC)cc4)CC3)C2=O)cc1 ZINC000018218003 556312472 /nfs/dbraw/zinc/31/24/72/556312472.db2.gz XIAYMVDTAXNJAM-VWLOTQADSA-N 2 0 465.594 3.618 50 0 JHAARP C[C@H]([NH2+]Cc1ccccc1C[NH+]1CCCCC1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000008750001 554652391 /nfs/dbraw/zinc/65/23/91/554652391.db2.gz SFTNJSGBTURWRS-NRFANRHFSA-N 2 0 484.666 3.574 50 0 JHAARP C[C@H]([NH2+]C[C@H](O)COc1ccc(OC[C@@H](O)C[NH2+][C@@H](C)c2ccccc2)cc1)c1ccccc1 ZINC000013659936 555555922 /nfs/dbraw/zinc/55/59/22/555555922.db2.gz GMVQSYNITLQCBC-JPMIEVGJSA-N 2 0 464.606 3.868 50 0 JHAARP COc1ccc(CCN2C(=O)N(CC[NH+](C)C)C(=O)C23CC[NH+](Cc2ccccc2Cl)CC3)cc1 ZINC000014536321 555825316 /nfs/dbraw/zinc/82/53/16/555825316.db2.gz IRQFSZVYAXHKMR-UHFFFAOYSA-N 2 0 499.055 3.752 50 0 JHAARP C[NH+](C)[C@@H](CNC(=O)c1ccc(C(=O)NC[C@@H](c2ccsc2)[NH+](C)C)cc1)c1ccsc1 ZINC000025332199 556209560 /nfs/dbraw/zinc/20/95/60/556209560.db2.gz QGKZLYLFFUSTCW-VXKWHMMOSA-N 2 0 470.664 3.875 50 0 JHAARP O=C(CC[NH+]1Cc2ccccc2O[C@@H](c2ccccc2F)C1)N1CCC([N@@H+]2CCC[C@H](O)C2)CC1 ZINC000039353473 563136728 /nfs/dbraw/zinc/13/67/28/563136728.db2.gz WKNYXGJOIYXDGC-WNCULLNHSA-N 2 0 481.612 3.599 50 0 JHAARP C[C@@H]([NH2+]Cc1ccccc1C[NH+]1CCCC1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000012903582 195178623 /nfs/dbraw/zinc/17/86/23/195178623.db2.gz HBXPIVRXHIVHMY-OAQYLSRUSA-N 2 0 484.666 3.574 50 0 JHAARP CC[C@H](C)[N@H+](CCCNC(=O)c1sc2ncnc(N3CC[NH+](C)CC3)c2c1C)Cc1ccco1 ZINC000033266112 523935744 /nfs/dbraw/zinc/93/57/44/523935744.db2.gz JTIKKSLHQFVLAD-SFHVURJKSA-N 2 0 484.670 3.765 50 0 JHAARP CC[N@@H+]1CCC[C@@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[NH+](CCc2ccccc2)C1 ZINC000014539808 555829731 /nfs/dbraw/zinc/82/97/31/555829731.db2.gz OVMHMJBLDRDMML-PPJWLVRDSA-N 2 0 480.628 3.546 50 0 JHAARP COC(=O)c1c(OC[C@H]2CCC[NH+](C)C2)cc(=O)n2c1CC[N@H+](Cc1cccc3ccccc31)CC2 ZINC000014996040 521781414 /nfs/dbraw/zinc/78/14/14/521781414.db2.gz QKXNFPBLJMKONS-NRFANRHFSA-N 2 0 489.616 3.567 50 0 JHAARP COC(=O)c1c(OC[C@@H]2CCC[NH+](C)C2)cc(=O)n2c1CC[N@H+](Cc1cccc3ccccc31)CC2 ZINC000014996038 521781665 /nfs/dbraw/zinc/78/16/65/521781665.db2.gz QKXNFPBLJMKONS-OAQYLSRUSA-N 2 0 489.616 3.567 50 0 JHAARP COc1cccc(C[C@@H](C2CCN(C(=O)[C@@H]3CCC[N@H+](C)C3)CC2)[NH+](C)Cc2ccccn2)c1 ZINC000012247041 526072495 /nfs/dbraw/zinc/07/24/95/526072495.db2.gz WXUHSADRCYAFFF-SQHAQQRYSA-N 2 0 464.654 3.714 50 0 JHAARP Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCC[C@H]3CCC[N@H+]3C)C[NH+](CCc3ccccc3)C2)cn1 ZINC000014542955 555833984 /nfs/dbraw/zinc/83/39/84/555833984.db2.gz HUMVVHZUNYVRRI-JIMJEQGWSA-N 2 0 464.654 3.550 50 0 JHAARP COc1cc2nc(N3CCC[N@H+](C)CC3)nc(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC ZINC000036382102 563127907 /nfs/dbraw/zinc/12/79/07/563127907.db2.gz OSXFATOLZGZLSK-UHFFFAOYSA-N 2 0 490.652 3.865 50 0 in-vitro JHAARP CC1=C(C(=O)NCCC[NH+]2[C@H](C)CCC[C@H]2C)C2(CC[NH+](Cc3ccccc3)CC2)OC1=O ZINC000021868414 520797050 /nfs/dbraw/zinc/79/70/50/520797050.db2.gz NAAHOQRBHVRICK-NHCUHLMSSA-N 2 0 453.627 3.664 50 0 biogenic JHAARP C[NH+](C)CCn1cnc2sc3c(c2c1=O)CC[C@H]([NH2+]Cc1ccc(OC(F)(F)F)cc1)C3 ZINC000014973572 521822529 /nfs/dbraw/zinc/82/25/29/521822529.db2.gz WQAJBLDZQOJSEE-HNNXBMFYSA-N 2 0 466.529 3.565 50 0 JHAARP O=C1CC[C@H](CC[NH2+]Cc2cc3c(cc2Cl)OCO3)N1CC1([NH+]2CCOCC2)CCCCCC1 ZINC000012281477 526992958 /nfs/dbraw/zinc/99/29/58/526992958.db2.gz QAGKRIMOOYBZJC-OAQYLSRUSA-N 2 0 492.060 3.965 50 0 JHAARP COc1cc(C[NH+]2CCC(c3nnc(SCC[NH+]4CCCCC4)n3C)CC2)cc2c1OCO2 ZINC000011813604 555829222 /nfs/dbraw/zinc/82/92/22/555829222.db2.gz NMNOENCUFAXGGD-UHFFFAOYSA-N 2 0 473.643 3.510 50 0 JHAARP C[C@H]([NH2+]Cc1ccccc1C[NH+]1CCCC1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000012903590 195178567 /nfs/dbraw/zinc/17/85/67/195178567.db2.gz HBXPIVRXHIVHMY-NRFANRHFSA-N 2 0 484.666 3.574 50 0 JHAARP CC[C@@H](C)[N@H+](CCCNC(=O)c1sc2ncnc(N3CC[NH+](C)CC3)c2c1C)Cc1ccco1 ZINC000033266111 522086370 /nfs/dbraw/zinc/08/63/70/522086370.db2.gz JTIKKSLHQFVLAD-GOSISDBHSA-N 2 0 484.670 3.765 50 0 JHAARP Cc1c(C(=O)NCC2CC[NH+](Cc3ccccc3F)CC2)sc2ncnc(N3CC[NH+](C)CC3)c12 ZINC000033048312 525607514 /nfs/dbraw/zinc/60/75/14/525607514.db2.gz PQQRYGLOVAHNBR-UHFFFAOYSA-N 2 0 496.656 3.533 50 0 JHAARP C[N@@H+]1CCCN(C(=O)c2nc3sccn3c2C[NH2+][C@@H]2CCCC[C@H]2c2ccccc2)CC1 ZINC000019810403 556381291 /nfs/dbraw/zinc/38/12/91/556381291.db2.gz NSJLXPMSKKDKRH-LEWJYISDSA-N 2 0 451.640 3.990 50 0 JHAARP C[NH+](C)CCCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)C[N@H+](Cc2ccc(O)cc2)C1 ZINC000014533082 555821384 /nfs/dbraw/zinc/82/13/84/555821384.db2.gz URWAMEBPFCIGDI-LEWJYISDSA-N 2 0 493.570 3.996 50 0 JHAARP CC(C)[C@@H]([NH2+]CC(=O)NC1CC[NH+](Cc2ccccc2)CC1)c1ccc2c(c1)OCCCO2 ZINC000012996557 556189113 /nfs/dbraw/zinc/18/91/13/556189113.db2.gz KWAALVOSQDNDNR-HHHXNRCGSA-N 2 0 451.611 3.915 50 0 JHAARP CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(c4ccnc5cc(Cl)ccc54)CC3)C2=O)cc1 ZINC000100210905 569755452 /nfs/dbraw/zinc/75/54/52/569755452.db2.gz JYDWJAXWSGOTRZ-QHCPKHFHSA-N 2 0 492.963 3.519 50 0 JHAARP Cc1ccc(NC(=O)NCCC2CC[NH+](C)CC2)cc1NC(=O)NCCC1CC[NH+](C)CC1 ZINC000058249250 195375183 /nfs/dbraw/zinc/37/51/83/195375183.db2.gz JRKWZDBECDUUEK-UHFFFAOYSA-N 2 0 458.651 3.702 50 0 JHAARP Cc1c(C(=O)NCC[N@H+](Cc2ccco2)C2CCCC2)sc2ncnc(N3CC[NH+](C)CC3)c12 ZINC000033266110 525612088 /nfs/dbraw/zinc/61/20/88/525612088.db2.gz MECMJDWGZTWJFN-UHFFFAOYSA-N 2 0 482.654 3.519 50 0 JHAARP C[NH+](C)CCCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)C[N@H+](Cc2ccncc2)C1 ZINC000014532146 555819666 /nfs/dbraw/zinc/81/96/66/555819666.db2.gz YLOPRMDYQXEWLL-LEWJYISDSA-N 2 0 478.559 3.685 50 0 JHAARP CCC[C@@]1(C2CC[NH+](Cc3cc4ccccc4[nH]3)CC2)NC(=O)N(CC[C@@H]2CCC[N@@H+]2C)C1=O ZINC000012190798 555938104 /nfs/dbraw/zinc/93/81/04/555938104.db2.gz KRMAJSRADMGBPZ-HOFKKMOUSA-N 2 0 465.642 3.955 50 0 JHAARP COc1ccc(C[N@H+](C)CC2CC[NH+](CCc3ccc(F)cc3)CC2)cc1Cn1cncn1 ZINC000012587990 556084629 /nfs/dbraw/zinc/08/46/29/556084629.db2.gz CGMHTECTYPYFBD-UHFFFAOYSA-N 2 0 451.590 3.861 50 0 JHAARP O=C1C[C@@H]([NH2+]C2CCCCCC2)C(=O)N1c1ccc(N2C(=O)C[C@H]([NH2+]C3CCCCCC3)C2=O)cc1 ZINC000103129201 569833108 /nfs/dbraw/zinc/83/31/08/569833108.db2.gz BNLUVLHISZVEPN-PSWAGMNNSA-N 2 0 494.636 3.575 50 0 JHAARP CCC[NH+]1CCN(c2ncnc3sc(C(=O)N4CC[NH+](C5CCCCC5)CC4)c(C)c32)CC1 ZINC000033048403 519860586 /nfs/dbraw/zinc/86/05/86/519860586.db2.gz SRMWJKZAUJHKSW-UHFFFAOYSA-N 2 0 470.687 3.622 50 0 JHAARP COC(=O)c1ccc(C[NH2+]CC[C@H]2CCC(=O)N2C[C@H](c2cccnc2)[NH+]2CCCCC2)cc1 ZINC000012452678 522031675 /nfs/dbraw/zinc/03/16/75/522031675.db2.gz UTYVVLLHSHTOPV-JWQCQUIFSA-N 2 0 464.610 3.566 50 0 JHAARP CCC[NH+]1CCN(c2nnc(-n3cccc3C[NH2+]Cc3cccc(Br)c3)s2)CC1 ZINC000009265785 555041743 /nfs/dbraw/zinc/04/17/43/555041743.db2.gz SASBAPWDMAZGQT-UHFFFAOYSA-N 2 0 475.460 3.913 50 0 JHAARP CCC[NH+]1CCC([NH2+][C@@H]2C[C@@H](C(=O)NCCc3ccccc3F)N(Cc3ccccc3)C2)CC1 ZINC000023362779 556049456 /nfs/dbraw/zinc/04/94/56/556049456.db2.gz YOKOASOKUNBWTO-VPUSJEBWSA-N 2 0 466.645 3.592 50 0 JHAARP Cc1ccc(Cl)cc1N1CC[NH+](CCCNC(=O)C2CCN(c3cc[nH+]cc3)CC2)CC1 ZINC000033129038 524736116 /nfs/dbraw/zinc/73/61/16/524736116.db2.gz QTJFIJVBYNWISF-UHFFFAOYSA-N 2 0 456.034 3.588 50 0 JHAARP Cc1c(C(=O)NCC2CC[NH+](Cc3ccccc3C)CC2)sc2ncnc(N3CC[NH+](C)CC3)c12 ZINC000033048308 525606219 /nfs/dbraw/zinc/60/62/19/525606219.db2.gz NTAVQQFXIVMLRR-UHFFFAOYSA-N 2 0 492.693 3.702 50 0 JHAARP CC[NH+](CC)CC(=O)Nc1ccc(-c2ccc(NC(=O)C[NH+](CC)CC)c(OC)c2)cc1OC ZINC000010150506 555637326 /nfs/dbraw/zinc/63/73/26/555637326.db2.gz XCLUCCKTHXCGGE-UHFFFAOYSA-N 2 0 470.614 3.931 50 0 JHAARP C[NH+](C)CCCN1C(=O)N(CCc2ccccc2)C2(CC[NH+](Cc3cc4ccccc4[nH]3)CC2)C1=O ZINC000014542480 555833365 /nfs/dbraw/zinc/83/33/65/555833365.db2.gz PQOMMTIWFAFEEU-UHFFFAOYSA-N 2 0 487.648 3.961 50 0 JHAARP COc1cc(C[NH+]2CCC(C(=O)N(CC[NH+](C)C)Cc3ccccc3)CC2)cc(OC)c1OC ZINC000015856030 556023988 /nfs/dbraw/zinc/02/39/88/556023988.db2.gz DASJSUPXOBDJPL-UHFFFAOYSA-N 2 0 469.626 3.515 50 0 JHAARP O=C(CC[NH+]1Cc2ccccc2O[C@H](c2ccccc2F)C1)N1CCC([N@@H+]2CCC[C@@H](O)C2)CC1 ZINC000012019956 562958424 /nfs/dbraw/zinc/95/84/24/562958424.db2.gz WKNYXGJOIYXDGC-KCWPFWIISA-N 2 0 481.612 3.599 50 0 JHAARP Cc1ccccc1Cn1c(C[NH+]2CCC(C(=O)NCCN3CC[NH+](C)CC3)CC2)cc2ccccc21 ZINC000035561574 569704552 /nfs/dbraw/zinc/70/45/52/569704552.db2.gz YDTIGZIKBYJNEM-UHFFFAOYSA-N 2 0 487.692 3.574 50 0 JHAARP C[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@H](C1CCCC1)N1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000245329168 570066203 /nfs/dbraw/zinc/06/62/03/570066203.db2.gz REFUMEYOVRLNOT-BWKNWUBXSA-N 2 0 472.649 3.523 50 0 JHAARP CC(C)[N@@H+]1CCC[C@H](CNC(=O)c2ccc(OC3CC[NH+](Cc4ccccn4)CC3)cc2)C1 ZINC000012434670 519678128 /nfs/dbraw/zinc/67/81/28/519678128.db2.gz MGXMZSDQJMTYCI-JOCHJYFZSA-N 2 0 450.627 3.975 50 0 JHAARP C[NH+](C)CCCN1C(=O)N[C@@](Cc2ccc(F)cc2)(C2CC[NH+](C[C@H]3CC=CCC3)CC2)C1=O ZINC000014881034 524055990 /nfs/dbraw/zinc/05/59/90/524055990.db2.gz KLCRAOSWHXLPOJ-CUNXSJBXSA-N 2 0 470.633 3.679 50 0 JHAARP Cc1ccc(NC(=O)NCC[N@H+]2CCC[C@H](C)C2)cc1NC(=O)NCC[NH+]1CCC[C@@H](C)C1 ZINC000040149919 569819398 /nfs/dbraw/zinc/81/93/98/569819398.db2.gz LAWIIMSDQPCEHO-VQTJNVASSA-N 2 0 458.651 3.702 50 0 JHAARP COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(Cl)cc3)C[C@H]1[C@@H](C(=O)NCC[NH+]1CCCCC1)C2 ZINC000230138073 570045943 /nfs/dbraw/zinc/04/59/43/570045943.db2.gz BXPSRSXZHBZHGX-BDYUSTAISA-N 2 0 497.083 3.814 50 0 JHAARP CCC[NH+]1CCC(N2C[C@H]([NH2+]Cc3ccc4c(c3)c3ccccc3n4CC)C[C@H]2C(=O)NC)CC1 ZINC000023361690 519844627 /nfs/dbraw/zinc/84/46/27/519844627.db2.gz BEIAEERCMXGLLH-DFHRPNOPSA-N 2 0 475.681 3.967 50 0 JHAARP COc1cccc([C@H]2C[N@H+](Cc3ccc[nH]3)C[C@@H]2CN(CC[NH+]2CCCC2)C(=O)C(C)C)c1 ZINC000034760495 524180851 /nfs/dbraw/zinc/18/08/51/524180851.db2.gz KRWPXTYFDGCFBS-ZEQKJWHPSA-N 2 0 452.643 3.819 50 0 JHAARP Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=S)NCCC[NH+]3C[C@H](C)C[C@@H](C)C3)cc12 ZINC000020153790 555673395 /nfs/dbraw/zinc/67/33/95/555673395.db2.gz KZQKJXVUTGQWIZ-WOJBJXKFSA-N 2 0 468.715 3.949 50 0 JHAARP Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=S)NCCC[NH+]3CCCCCC3)cc12 ZINC000020153777 555673447 /nfs/dbraw/zinc/67/34/47/555673447.db2.gz SQUJMALQZKIRLM-UHFFFAOYSA-N 2 0 454.688 3.848 50 0 JHAARP Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=S)NCCC[N@H+]3C[C@H](C)C[C@H](C)C3)cc12 ZINC000020153794 555673453 /nfs/dbraw/zinc/67/34/53/555673453.db2.gz KZQKJXVUTGQWIZ-BGYRXZFFSA-N 2 0 468.715 3.949 50 0 JHAARP CC(=O)O[C@H]1[C@@H]([NH+]2CCCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H]([NH+]5CCOCC5)C[C@]4(C)[C@H]3CC[C@]12C ZINC000059769910 569607691 /nfs/dbraw/zinc/60/76/91/569607691.db2.gz YBZSVMDKHBRYNB-RIQJFVKASA-N 2 0 488.713 3.707 50 0 JHAARP CC(C)[N@@H+]1CCC[C@@H](CNC(=O)c2ccc(OC3CC[NH+](Cc4ccccn4)CC3)cc2)C1 ZINC000012434669 519675464 /nfs/dbraw/zinc/67/54/64/519675464.db2.gz MGXMZSDQJMTYCI-QFIPXVFZSA-N 2 0 450.627 3.975 50 0 JHAARP Cc1ccc(CNC(=O)c2nn(C)c3c2C[C@H]([NH2+]CC2([NH+]4CCCCC4)CCCCC2)CC3)o1 ZINC000032578217 556445475 /nfs/dbraw/zinc/44/54/75/556445475.db2.gz HNTSFVSHRYMDRH-OAQYLSRUSA-N 2 0 467.658 3.887 50 0 JHAARP COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(Cl)cc3)C[C@H]1[C@H](C(=O)NCC[NH+]1CCCCC1)C2 ZINC000230138076 570045958 /nfs/dbraw/zinc/04/59/58/570045958.db2.gz BXPSRSXZHBZHGX-VPUSJEBWSA-N 2 0 497.083 3.814 50 0 JHAARP Cc1c(C(=O)NCCC[N@H+](Cc2ccccc2)C(C)C)sc2ncnc(N3CC[NH+](C)CC3)c12 ZINC000033048290 525608770 /nfs/dbraw/zinc/60/87/70/525608770.db2.gz ZNZXMEDDFNXUHC-UHFFFAOYSA-N 2 0 480.682 3.782 50 0 JHAARP CC(C)CCN1C(=O)N(CC[NH+](C)C)C(=O)C12CC[NH+](Cc1nc3ccccc3s1)CC2 ZINC000014533599 555821961 /nfs/dbraw/zinc/82/19/61/555821961.db2.gz JRWNHODQBKWDKJ-UHFFFAOYSA-N 2 0 457.644 3.503 50 0 JHAARP Cc1ccc(C)c(C[NH+]2C[C@H](Sc3nc(C)cc(C)n3)C[C@H]2C(=O)N2CCC[N@@H+](C)CC2)c1 ZINC000011995274 555878207 /nfs/dbraw/zinc/87/82/07/555878207.db2.gz XQTTWHBRAVCZBT-RPWUZVMVSA-N 2 0 467.683 3.610 50 0 JHAARP CC(C)(C)c1ccc(C(=O)N(CC(=O)N2CC[NH2+]CC2)C2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000015864142 556038919 /nfs/dbraw/zinc/03/89/19/556038919.db2.gz WSEGSMDQFNJHMN-UHFFFAOYSA-N 2 0 476.665 3.523 50 0 JHAARP Cc1ccc(NC(=O)NCC[N@H+]2CCC[C@H](C)C2)cc1NC(=O)NCC[NH+]1CCC[C@H](C)C1 ZINC000040149918 569819356 /nfs/dbraw/zinc/81/93/56/569819356.db2.gz LAWIIMSDQPCEHO-PMACEKPBSA-N 2 0 458.651 3.702 50 0 JHAARP C[NH+](C)[C@@H]1CC[N@H+](CC(c2ccccc2)c2ccccc2)C[C@@H]1CCC(=O)N1CCC(O)CC1 ZINC000299761616 570174726 /nfs/dbraw/zinc/17/47/26/570174726.db2.gz LWRWPBASUNMHGK-LBNVMWSVSA-N 2 0 463.666 3.834 50 0 JHAARP COC(=O)CC[C@H]1CN(C2CC[NH+](C)CC2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000012242779 523121591 /nfs/dbraw/zinc/12/15/91/523121591.db2.gz BPVYYWZGXDENQT-GBXCKJPGSA-N 2 0 496.618 3.565 50 0 JHAARP C[NH+](C)CCCN1C(=O)N[C@](Cc2ccc(F)cc2)(C2CC[NH+](C[C@@H]3CC=CCC3)CC2)C1=O ZINC000014881039 524055981 /nfs/dbraw/zinc/05/59/81/524055981.db2.gz KLCRAOSWHXLPOJ-AJTFRIOCSA-N 2 0 470.633 3.679 50 0 JHAARP CCn1c2ccccc2c2cc(C[NH+]3CCC4(CC3)C(=O)N(CC[NH+](C)C)C(=O)N4CC)ccc21 ZINC000014538936 555828586 /nfs/dbraw/zinc/82/85/86/555828586.db2.gz MJAGWNAOHXBBIL-UHFFFAOYSA-N 2 0 475.637 3.995 50 0 JHAARP Cc1sc2c(c1C)-c1nnc(SCCC[NH+](C)C)n1-c1nnc(SCCC[NH+](C)C)n1-2 ZINC000032104707 556417621 /nfs/dbraw/zinc/41/76/21/556417621.db2.gz ZONUUJAOYLYDLF-UHFFFAOYSA-N 2 0 478.717 3.594 50 0 JHAARP Cc1cccc[n+]1[C@@H]1[C@@H](c2ccc(Br)cc2)C(C#N)=C(C(C#N)=C=[NH2+])N[C@@]1(O)C1CC1 ZINC000033438480 569626331 /nfs/dbraw/zinc/62/63/31/569626331.db2.gz KGTOZXZPCIFWLP-QPTUXGOLSA-N 2 0 475.370 3.548 50 0 JHAARP CC(C)[NH+]1CCC(CNC(=O)c2ccc(OC3CC[NH+](Cc4ccccn4)CC3)cc2)CC1 ZINC000012434571 519669528 /nfs/dbraw/zinc/66/95/28/519669528.db2.gz LDDYQFBZOPJHRR-UHFFFAOYSA-N 2 0 450.627 3.975 50 0 JHAARP C[N@@H+]1CCCN(C(=O)c2nc3sccn3c2C[NH+](Cc2ccccc2)CC2CCC2)CC1 ZINC000012442959 523807845 /nfs/dbraw/zinc/80/78/45/523807845.db2.gz DLDZONVZKIIOJD-UHFFFAOYSA-N 2 0 451.640 3.976 50 0 JHAARP Cc1c(C(=O)NCCC[N@H+](Cc2ccco2)C2CCCC2)sc2ncnc(N3CC[NH+](C)CC3)c12 ZINC000033266109 525610336 /nfs/dbraw/zinc/61/03/36/525610336.db2.gz VCPXEBJFIWIGPA-UHFFFAOYSA-N 2 0 496.681 3.909 50 0 JHAARP C[C@@H]([NH2+]C[C@H](O)COc1ccc(OC[C@@H](O)C[NH2+][C@@H](C)c2ccccc2)cc1)c1ccccc1 ZINC000013659933 555555932 /nfs/dbraw/zinc/55/59/32/555555932.db2.gz GMVQSYNITLQCBC-DDOAZUFRSA-N 2 0 464.606 3.868 50 0 JHAARP Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=S)NCCC[NH+]3C[C@@H](C)C[C@H](C)C3)cc12 ZINC000020153798 555673438 /nfs/dbraw/zinc/67/34/38/555673438.db2.gz KZQKJXVUTGQWIZ-PMACEKPBSA-N 2 0 468.715 3.949 50 0 JHAARP C[N@@H+]1CCC[C@@H]1CCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[NH+](Cc2ccccc2)C1 ZINC000014541501 555832074 /nfs/dbraw/zinc/83/20/74/555832074.db2.gz MECMQMZASZQLBO-SGIRGMQISA-N 2 0 466.601 3.503 50 0 JHAARP CCCOc1ccc(N2C(=O)C[C@H]([NH2+]CC3CC[NH+](Cc4ccc(F)cc4)CC3)C2=O)cc1 ZINC000018220179 556312907 /nfs/dbraw/zinc/31/29/07/556312907.db2.gz NGRZMUCIESGJMX-DEOSSOPVSA-N 2 0 453.558 3.748 50 0 JHAARP O=c1c(C[NH+]2CCN(c3ccccn3)CC2)cc2cc3c(cc2n1CC[NH+]1CCCCC1)CCC3 ZINC000019113861 556330967 /nfs/dbraw/zinc/33/09/67/556330967.db2.gz AOYXMCTYGSLCFJ-UHFFFAOYSA-N 2 0 471.649 3.693 50 0 JHAARP Cc1ccc(NC(=O)NCC[N@H+]2CCC[C@@H](C)C2)cc1NC(=O)NCC[NH+]1CCC[C@@H](C)C1 ZINC000195529370 569873548 /nfs/dbraw/zinc/87/35/48/569873548.db2.gz LAWIIMSDQPCEHO-WOJBJXKFSA-N 2 0 458.651 3.702 50 0 JHAARP COc1cccc([C@@H]2C[N@H+](Cc3ccc[nH]3)C[C@H]2CN(CC[NH+]2CCCC2)C(=O)C(C)C)c1 ZINC000245327569 570065257 /nfs/dbraw/zinc/06/52/57/570065257.db2.gz KRWPXTYFDGCFBS-OZXSUGGESA-N 2 0 452.643 3.819 50 0 JHAARP CCC[NH+]1CCC(N2C[C@H]([NH2+]Cc3cccc(Oc4ccccc4)c3)C[C@H]2C(=O)NC)CC1 ZINC000020454695 519844440 /nfs/dbraw/zinc/84/44/40/519844440.db2.gz MAAATPAVAOGZCN-GJZUVCINSA-N 2 0 450.627 3.632 50 0 JHAARP Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=S)NCCC[NH+]3CCC(C)CC3)cc12 ZINC000020153780 555673404 /nfs/dbraw/zinc/67/34/04/555673404.db2.gz WRMNFXXRDYWUQN-UHFFFAOYSA-N 2 0 454.688 3.703 50 0 JHAARP C[C@H](NC(=O)C1CC[NH+](C)CC1)c1nnc2n1CC[N@@H+](Cc1ccc(-c3ccccc3Cl)o1)CC2 ZINC000011974099 555875186 /nfs/dbraw/zinc/87/51/86/555875186.db2.gz YKHWLDHRIYPFQA-SFHVURJKSA-N 2 0 497.043 3.769 50 0 JHAARP COC(=O)c1ccc(C[NH2+]CC[C@@H]2CCC(=O)N2C[C@H](c2cccnc2)[NH+]2CCCCC2)cc1 ZINC000012452676 522031282 /nfs/dbraw/zinc/03/12/82/522031282.db2.gz UTYVVLLHSHTOPV-LOSJGSFVSA-N 2 0 464.610 3.566 50 0 JHAARP C[N@@H+]1CCC[C@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(F)c2)C[NH+](Cc2ccccc2)C1 ZINC000014744956 523848456 /nfs/dbraw/zinc/84/84/56/523848456.db2.gz ULCOVSWLKIYMLA-ARNLJNQMSA-N 2 0 453.602 3.943 50 0 JHAARP COc1cccc(C[C@@H](C2CCN(C(=O)[C@H]3CCC[N@H+](C)C3)CC2)[NH+](C)Cc2ccccn2)c1 ZINC000012247043 526073131 /nfs/dbraw/zinc/07/31/31/526073131.db2.gz WXUHSADRCYAFFF-IGKIAQTJSA-N 2 0 464.654 3.714 50 0 JHAARP O=C1C[C@@H]([NH2+]C2CCCCCC2)C(=O)N1c1ccc(N2C(=O)C[C@@H]([NH2+]C3CCCCCC3)C2=O)cc1 ZINC000008414138 554578417 /nfs/dbraw/zinc/57/84/17/554578417.db2.gz BNLUVLHISZVEPN-DNQXCXABSA-N 2 0 494.636 3.575 50 0 JHAARP C[NH+](C)CCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)C[N@H+](Cc2ccccc2)C1 ZINC000014532348 555820027 /nfs/dbraw/zinc/82/00/27/555820027.db2.gz YZHYKEAAJWVLDF-LEWJYISDSA-N 2 0 463.544 3.900 50 0 JHAARP O=C(NCCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCC(C[NH+]2CCCC2)CC1 ZINC000089779527 569719891 /nfs/dbraw/zinc/71/98/91/569719891.db2.gz CUABVFSDMLRIRX-UHFFFAOYSA-N 2 0 481.607 3.735 50 0 JHAARP O=C(NCCCC[NH+]1CCCC1)NCCCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000089779516 569719897 /nfs/dbraw/zinc/71/98/97/569719897.db2.gz CKATXJANBOFGSL-UHFFFAOYSA-N 2 0 469.596 3.783 50 0 JHAARP CCOC(=O)[C@H]1CCC[N@H+](Cc2cc3cc4c(cc3n(CC[NH+]3CCCCC3)c2=O)CCC4)C1 ZINC000014995913 521298589 /nfs/dbraw/zinc/29/85/89/521298589.db2.gz RGDULXORSRNKGS-QHCPKHFHSA-N 2 0 465.638 3.751 50 0 JHAARP CCC[C@]1(C2CC[NH+](Cc3cc4ccccc4[nH]3)CC2)NC(=O)N(CC[C@H]2CCC[N@@H+]2C)C1=O ZINC000012190801 555938175 /nfs/dbraw/zinc/93/81/75/555938175.db2.gz KRMAJSRADMGBPZ-YIXXDRMTSA-N 2 0 465.642 3.955 50 0 JHAARP CCC[NH+]1CCN(c2ncnc3sc(C(=O)N4CCC([NH+]5CCCCC5)CC4)c(C)c32)CC1 ZINC000021926788 195334622 /nfs/dbraw/zinc/33/46/22/195334622.db2.gz GWYLJLPOWWSPJC-UHFFFAOYSA-N 2 0 470.687 3.622 50 0 JHAARP Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCC[C@@H]3CCC[N@H+]3C)C[NH+](CCc3ccccc3)C2)cn1 ZINC000014542956 555834035 /nfs/dbraw/zinc/83/40/35/555834035.db2.gz HUMVVHZUNYVRRI-NXCFDTQHSA-N 2 0 464.654 3.550 50 0 JHAARP C[NH+](C)CC(C)(C)CNC(=O)CC[C@H]1C[N@H+](Cc2cccc3ccccc32)CC[C@H]1N1CCOCC1 ZINC000012210943 555942929 /nfs/dbraw/zinc/94/29/29/555942929.db2.gz VIXOYZSVZPJUCW-XTEPFMGCSA-N 2 0 494.724 3.847 50 0 JHAARP COc1cccc([C@H]2C[N@H+](Cc3ccc[nH]3)C[C@H]2CN(CC[NH+]2CCCC2)C(=O)C(C)C)c1 ZINC000034760490 569657733 /nfs/dbraw/zinc/65/77/33/569657733.db2.gz KRWPXTYFDGCFBS-JYFHCDHNSA-N 2 0 452.643 3.819 50 0 JHAARP COc1ccc2c(c1)c(C[NH+]1CCC(C(=O)NCCC[N@@H+]3CCc4ccccc4C3)CC1)cn2C ZINC000035562269 569704759 /nfs/dbraw/zinc/70/47/59/569704759.db2.gz UMONBDNNFGOKFA-UHFFFAOYSA-N 2 0 474.649 3.964 50 0 JHAARP C[NH+](C)CC(C)(C)CNC(=O)CC[C@H]1C[N@H+](Cc2ccc3ccccc3c2)CC[C@H]1N1CCOCC1 ZINC000299768416 570175459 /nfs/dbraw/zinc/17/54/59/570175459.db2.gz NIRQEOKXPLNAHC-WUFINQPMSA-N 2 0 494.724 3.847 50 0 JHAARP