smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](O)C[NH+]1CCC(CN(Cc2cc(F)cc3cccnc32)Cc2cc(F)cc3cccnc32)CC1 ZINC000069926190 525748510 /nfs/dbraw/zinc/74/85/10/525748510.db2.gz KBTPJRDBXKEKNV-FQEVSTJZSA-N 1 3 490.598 5.156 50 0 JKAAHO COCCN(Cc1ccccn1)[C@H](Cc1ccccc1)C1CC[NH+](C2Cc3ccccc3C2)CC1 ZINC000012152592 555926639 /nfs/dbraw/zinc/92/66/39/555926639.db2.gz OONQAOBBFTWKAN-WJOKGBTCSA-N 1 3 469.673 5.021 50 0 JKAAHO O=C(NCCC[NH+]1CCCCC1)C1CCN(Cc2cc3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000035451520 569696927 /nfs/dbraw/zinc/69/69/27/569696927.db2.gz VTKNPSROASFYAR-UHFFFAOYSA-N 1 3 490.667 5.033 50 0 JKAAHO COc1ccc(-c2csc(C3=C(N)N(C4CCN(Cc5ccccc5)CC4)CC3=O)n2)cc1 ZINC000102733160 569818382 /nfs/dbraw/zinc/81/83/82/569818382.db2.gz PDWZBGUTUMIMPW-UHFFFAOYSA-N 1 3 460.603 5.045 50 0 JKAAHO COc1ccc(-c2csc(-c3c(O)cn(C4CC[NH+](Cc5ccccc5)CC4)c3N)n2)cc1 ZINC000102733160 569818384 /nfs/dbraw/zinc/81/83/84/569818384.db2.gz PDWZBGUTUMIMPW-UHFFFAOYSA-N 1 3 460.603 5.045 50 0 JKAAHO Cc1cccc(Cn2c(CN3CCC(C(=O)NCC[NH+]4CCCCCC4)CC3)cc3ccccc32)c1 ZINC000046055906 524490570 /nfs/dbraw/zinc/49/05/70/524490570.db2.gz YSTAYQKEMDEZKP-UHFFFAOYSA-N 1 3 486.704 5.202 50 0 JKAAHO CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCNC1CC(C)(C)[NH2+]C(C)(C)C1)c1ccccc1S2 ZINC000019926369 555541938 /nfs/dbraw/zinc/54/19/38/555541938.db2.gz DYDHNEOXTYBWAT-UHFFFAOYSA-N 1 3 496.677 5.673 50 0 JKAAHO COc1cccc(-n2c(SCCN3CCCC3)nnc2C2CC[NH+](Cc3ccc(C)s3)CC2)c1 ZINC000011913244 555862983 /nfs/dbraw/zinc/86/29/83/555862983.db2.gz BSKUQPLYKFTUDX-UHFFFAOYSA-N 1 3 497.734 5.213 50 0 JKAAHO CC[N@@H+]1CCC[C@@H]1CNC(=O)C1CCN(Cc2cc3ccccc3n2Cc2ccccc2Cl)CC1 ZINC000015865834 556042401 /nfs/dbraw/zinc/04/24/01/556042401.db2.gz BNNQMDSHVZGNTB-RUZDIDTESA-N 1 3 493.095 5.156 50 0 JKAAHO CC[N@H+]1CCC[C@@H]1CNC(=O)C1CCN(Cc2cc3ccccc3n2Cc2ccccc2Cl)CC1 ZINC000015865834 556042402 /nfs/dbraw/zinc/04/24/02/556042402.db2.gz BNNQMDSHVZGNTB-RUZDIDTESA-N 1 3 493.095 5.156 50 0 JKAAHO CC[N@@H+]1CCC[C@H]1CNC(=O)C1CCN(Cc2cc3ccccc3n2Cc2ccccc2Cl)CC1 ZINC000015865835 556042449 /nfs/dbraw/zinc/04/24/49/556042449.db2.gz BNNQMDSHVZGNTB-VWLOTQADSA-N 1 3 493.095 5.156 50 0 JKAAHO CC[N@H+]1CCC[C@H]1CNC(=O)C1CCN(Cc2cc3ccccc3n2Cc2ccccc2Cl)CC1 ZINC000015865835 556042451 /nfs/dbraw/zinc/04/24/51/556042451.db2.gz BNNQMDSHVZGNTB-VWLOTQADSA-N 1 3 493.095 5.156 50 0 JKAAHO CC[N@@H+]1CCC[C@H]1CNC(=O)C1CCN(Cc2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1 ZINC000046055530 521655132 /nfs/dbraw/zinc/65/51/32/521655132.db2.gz NYCNFJLCQAEHKL-SANMLTNESA-N 1 3 493.095 5.156 50 0 JKAAHO CC[N@H+]1CCC[C@H]1CNC(=O)C1CCN(Cc2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1 ZINC000046055530 521655136 /nfs/dbraw/zinc/65/51/36/521655136.db2.gz NYCNFJLCQAEHKL-SANMLTNESA-N 1 3 493.095 5.156 50 0 JKAAHO COc1cccc(C[C@H](C2CCN(Cc3ccc4nsnc4c3)CC2)[N@H+](C)Cc2ccncc2)c1 ZINC000014977927 526078039 /nfs/dbraw/zinc/07/80/39/526078039.db2.gz IPZYPVANLAUDDD-MUUNZHRXSA-N 1 3 487.673 5.050 50 0 JKAAHO COc1cccc(C[C@H](C2CCN(Cc3ccc4nsnc4c3)CC2)[N@@H+](C)Cc2ccncc2)c1 ZINC000014977927 526078045 /nfs/dbraw/zinc/07/80/45/526078045.db2.gz IPZYPVANLAUDDD-MUUNZHRXSA-N 1 3 487.673 5.050 50 0 JKAAHO Cc1nn(C)cc1C[N@H+](C)[C@@H](Cc1ccccc1F)C1CCN(Cc2cc3ccccc3[nH]2)CC1 ZINC000014992294 527691726 /nfs/dbraw/zinc/69/17/26/527691726.db2.gz UAPNIAVCNXLZDN-LJAQVGFWSA-N 1 3 473.640 5.304 50 0 JKAAHO Cc1nn(C)cc1C[N@@H+](C)[C@@H](Cc1ccccc1F)C1CCN(Cc2cc3ccccc3[nH]2)CC1 ZINC000014992294 527691729 /nfs/dbraw/zinc/69/17/29/527691729.db2.gz UAPNIAVCNXLZDN-LJAQVGFWSA-N 1 3 473.640 5.304 50 0 JKAAHO Cc1cc(NCCCCCCCCCCNc2cc(C)[nH+]c3ccccc23)c2ccccc2n1 ZINC000004217391 554476350 /nfs/dbraw/zinc/47/63/50/554476350.db2.gz GZIJBIYIMDKOSA-UHFFFAOYSA-N 1 3 454.662 8.045 50 0 in-man JKAAHO CCN(CC)C[C@@H](CC[C@H](C[NH+](CC)CC)C(=O)c1ccc(OC)cc1)C(=O)c1ccc(OC)cc1 ZINC000008387046 554570031 /nfs/dbraw/zinc/57/00/31/554570031.db2.gz XGDPBXQPYHDREZ-CLJLJLNGSA-N 1 3 496.692 5.466 50 0 JKAAHO O=C(c1ccccc1)[C@H](CCCC[C@H](C[NH+]1CCCCC1)C(=O)c1ccccc1)CN1CCCCC1 ZINC000008838228 554739923 /nfs/dbraw/zinc/73/99/23/554739923.db2.gz BOKKZTAFOPRWIE-LOYHVIPDSA-N 1 3 488.716 6.517 50 0 JKAAHO CCN1CCC(N(CCC[NH+]2CCC(C)CC2)C(=O)Nc2cc(Cl)ccc2Cl)CC1 ZINC000009151176 554937417 /nfs/dbraw/zinc/93/74/17/554937417.db2.gz ISUHVHYINGNTHC-UHFFFAOYSA-N 1 3 455.474 5.434 50 0 JKAAHO CCCCc1c(C)c(/C=C2/[NH+]=CC(C)=C2C)[nH]c1CC1=N/C(=C/c2[nH]cc(C)c2C)C(C)=C1CCCC ZINC000020111249 555647858 /nfs/dbraw/zinc/64/78/58/555647858.db2.gz NTZQFUWXKCWTBC-CKBZQNFZSA-N 1 3 496.743 8.917 50 0 biogenic JKAAHO O=C(NCCC[NH+]1CCCCC1)C1CCN(Cc2cc3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000015865860 556042416 /nfs/dbraw/zinc/04/24/16/556042416.db2.gz YYNSOVFKSVDHKD-UHFFFAOYSA-N 1 3 490.667 5.033 50 0 JKAAHO C[C@H]1CCCC[N@@H+]1CCCNC(=O)C1CCN(Cc2cc3ccccc3n2Cc2ccccc2)CC1 ZINC000035451395 569696893 /nfs/dbraw/zinc/69/68/93/569696893.db2.gz YDDDKAMSQRJOFD-VWLOTQADSA-N 1 3 486.704 5.282 50 0 JKAAHO C[C@H]1CCCC[N@H+]1CCCNC(=O)C1CCN(Cc2cc3ccccc3n2Cc2ccccc2)CC1 ZINC000035451395 569696895 /nfs/dbraw/zinc/69/68/95/569696895.db2.gz YDDDKAMSQRJOFD-VWLOTQADSA-N 1 3 486.704 5.282 50 0 JKAAHO CC[N@@H+]1CCC[C@@H]1CNC(=O)C1CCN(Cc2cc3ccccc3n2Cc2cccc(Cl)c2)CC1 ZINC000046055631 521634174 /nfs/dbraw/zinc/63/41/74/521634174.db2.gz WJUGMOCEZLHVBW-AREMUKBSSA-N 1 3 493.095 5.156 50 0 JKAAHO CC[N@H+]1CCC[C@@H]1CNC(=O)C1CCN(Cc2cc3ccccc3n2Cc2cccc(Cl)c2)CC1 ZINC000046055631 521634179 /nfs/dbraw/zinc/63/41/79/521634179.db2.gz WJUGMOCEZLHVBW-AREMUKBSSA-N 1 3 493.095 5.156 50 0 JKAAHO COc1cccc(C[C@@H](C2CCN(Cc3ccc4nsnc4c3)CC2)[N@H+](C)Cc2ccncc2)c1 ZINC000014977924 526072281 /nfs/dbraw/zinc/07/22/81/526072281.db2.gz IPZYPVANLAUDDD-NDEPHWFRSA-N 1 3 487.673 5.050 50 0 JKAAHO COc1cccc(C[C@@H](C2CCN(Cc3ccc4nsnc4c3)CC2)[N@@H+](C)Cc2ccncc2)c1 ZINC000014977924 526072288 /nfs/dbraw/zinc/07/22/88/526072288.db2.gz IPZYPVANLAUDDD-NDEPHWFRSA-N 1 3 487.673 5.050 50 0 JKAAHO O=C(C1CC[NH+](Cc2cc3ccccc3n2Cc2ccccc2)CC1)N1CCN(C2CCCCC2)CC1 ZINC000046055424 526304048 /nfs/dbraw/zinc/30/40/48/526304048.db2.gz FLKMJZGFMHEZEH-UHFFFAOYSA-N 1 3 498.715 5.379 50 0 JKAAHO Cc1nn(C)cc1C[N@H+](C)[C@H](Cc1ccccc1F)C1CCN(Cc2cc3ccccc3[nH]2)CC1 ZINC000014992296 527692551 /nfs/dbraw/zinc/69/25/51/527692551.db2.gz UAPNIAVCNXLZDN-GDLZYMKVSA-N 1 3 473.640 5.304 50 0 JKAAHO Cc1nn(C)cc1C[N@@H+](C)[C@H](Cc1ccccc1F)C1CCN(Cc2cc3ccccc3[nH]2)CC1 ZINC000014992296 527692554 /nfs/dbraw/zinc/69/25/54/527692554.db2.gz UAPNIAVCNXLZDN-GDLZYMKVSA-N 1 3 473.640 5.304 50 0 JKAAHO O=C(c1ccccc1)[C@@H](CCCC[C@@H](C[NH+]1CCCCC1)C(=O)c1ccccc1)CN1CCCCC1 ZINC000008838225 554739849 /nfs/dbraw/zinc/73/98/49/554739849.db2.gz BOKKZTAFOPRWIE-KYJUHHDHSA-N 1 3 488.716 6.517 50 0 JKAAHO CN(C)c1ccc(C2=NN(c3ccc(-c4sc5ccccc5[s+]4)cc3)[C@H](c3ccccc3)C2)cc1 ZINC000009244872 555020255 /nfs/dbraw/zinc/02/02/55/555020255.db2.gz ANSXGPNKKICUDR-MHZLTWQESA-N 1 3 492.693 7.291 50 0 JKAAHO Cc1cc2nc(/C=C\c3nc4cc(C)c(C[NH+]5CCCCC5)cc4o3)oc2cc1CN1CCCCC1 ZINC000033785326 569634993 /nfs/dbraw/zinc/63/49/93/569634993.db2.gz RSDKLWLZCAPWIU-KTKRTIGZSA-N 1 3 484.644 6.728 50 0 JKAAHO C[C@@H](O)C[NH+]1CCC(CN(Cc2cc(F)cc3cccnc32)Cc2cc(F)cc3cccnc32)CC1 ZINC000069926195 569693920 /nfs/dbraw/zinc/69/39/20/569693920.db2.gz KBTPJRDBXKEKNV-HXUWFJFHSA-N 1 3 490.598 5.156 50 0 JKAAHO CC1(C)CC(n2cc(O)c(-c3nc(-c4ccc(Br)cc4)cs3)c2N)CC(C)(C)[NH2+]1 ZINC000252536819 570083261 /nfs/dbraw/zinc/08/32/61/570083261.db2.gz JQBRUXZUWAEDPJ-UHFFFAOYSA-N 1 3 475.456 5.444 50 0 JKAAHO COCC[N@H+](Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc(F)c(OC)c2)CC1 ZINC000014986756 523760980 /nfs/dbraw/zinc/76/09/80/523760980.db2.gz KSCXNSWUBRERQA-GDLZYMKVSA-N 1 3 491.651 5.201 50 0 JKAAHO COCC[N@@H+](Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc(F)c(OC)c2)CC1 ZINC000014986756 523760984 /nfs/dbraw/zinc/76/09/84/523760984.db2.gz KSCXNSWUBRERQA-GDLZYMKVSA-N 1 3 491.651 5.201 50 0 JKAAHO COc1cccc(-n2c(SCCN3CCCC3)nnc2C2CC[NH+](Cc3ccccc3C)CC2)c1 ZINC000012242731 525748065 /nfs/dbraw/zinc/74/80/65/525748065.db2.gz IBKOZHZQWZUQJE-UHFFFAOYSA-N 1 3 491.705 5.152 50 0 JKAAHO C[C@H]1CCC[N@H+](CCCNC(=O)C2CCN(Cc3cc4ccccc4n3Cc3ccccc3)CC2)C1 ZINC000035451407 569696819 /nfs/dbraw/zinc/69/68/19/569696819.db2.gz JPJMGQGDOAWNNN-VWLOTQADSA-N 1 3 486.704 5.140 50 0 JKAAHO C[C@H]1CCC[N@@H+](CCCNC(=O)C2CCN(Cc3cc4ccccc4n3Cc3ccccc3)CC2)C1 ZINC000035451407 569696820 /nfs/dbraw/zinc/69/68/20/569696820.db2.gz JPJMGQGDOAWNNN-VWLOTQADSA-N 1 3 486.704 5.140 50 0 JKAAHO Cc1cccc(Cn2c(CN3CCC(C(=O)NCCC[NH+]4CCCCC4)CC3)cc3ccccc32)c1 ZINC000035451490 569696865 /nfs/dbraw/zinc/69/68/65/569696865.db2.gz WJPACQRMFKTIPR-UHFFFAOYSA-N 1 3 486.704 5.202 50 0 JKAAHO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)C1CCN(Cc2cc3ccccc3n2Cc2ccccc2)CC1 ZINC000035451389 569696904 /nfs/dbraw/zinc/69/69/04/569696904.db2.gz YDDDKAMSQRJOFD-RUZDIDTESA-N 1 3 486.704 5.282 50 0 JKAAHO C[C@@H]1CCCC[N@H+]1CCCNC(=O)C1CCN(Cc2cc3ccccc3n2Cc2ccccc2)CC1 ZINC000035451389 569696906 /nfs/dbraw/zinc/69/69/06/569696906.db2.gz YDDDKAMSQRJOFD-RUZDIDTESA-N 1 3 486.704 5.282 50 0 JKAAHO CC[N@@H+]1CCC[C@@H]1CNC(=O)C1CCN(Cc2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1 ZINC000046055526 521634887 /nfs/dbraw/zinc/63/48/87/521634887.db2.gz NYCNFJLCQAEHKL-AREMUKBSSA-N 1 3 493.095 5.156 50 0 JKAAHO CC[N@H+]1CCC[C@@H]1CNC(=O)C1CCN(Cc2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1 ZINC000046055526 521634891 /nfs/dbraw/zinc/63/48/91/521634891.db2.gz NYCNFJLCQAEHKL-AREMUKBSSA-N 1 3 493.095 5.156 50 0 JKAAHO COCC[N@H+](Cc1ccccn1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc(F)c(OC)c2)CC1 ZINC000014991324 523757643 /nfs/dbraw/zinc/75/76/43/523757643.db2.gz PMTLZWIJVPSWSX-GDLZYMKVSA-N 1 3 491.651 5.201 50 0 JKAAHO COCC[N@@H+](Cc1ccccn1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc(F)c(OC)c2)CC1 ZINC000014991324 523757654 /nfs/dbraw/zinc/75/76/54/523757654.db2.gz PMTLZWIJVPSWSX-GDLZYMKVSA-N 1 3 491.651 5.201 50 0 JKAAHO COCC[N@H+](Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc(F)c(OC)c2)CC1 ZINC000014986755 523760703 /nfs/dbraw/zinc/76/07/03/523760703.db2.gz KSCXNSWUBRERQA-LJAQVGFWSA-N 1 3 491.651 5.201 50 0 JKAAHO COCC[N@@H+](Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc(F)c(OC)c2)CC1 ZINC000014986755 523760713 /nfs/dbraw/zinc/76/07/13/523760713.db2.gz KSCXNSWUBRERQA-LJAQVGFWSA-N 1 3 491.651 5.201 50 0 JKAAHO O=C(NCCC[NH+]1CCCC1)C1CCN(Cc2cc3ccccc3n2Cc2ccccc2Cl)CC1 ZINC000046055748 527660217 /nfs/dbraw/zinc/66/02/17/527660217.db2.gz JYVMXNULGHUKCB-UHFFFAOYSA-N 1 3 493.095 5.157 50 0 JKAAHO Cc1cc2nc(/C=C/c3nc4cc(C)c(C[NH+]5CCCCC5)cc4o3)oc2cc1CN1CCCCC1 ZINC000008399090 554574230 /nfs/dbraw/zinc/57/42/30/554574230.db2.gz RSDKLWLZCAPWIU-MDZDMXLPSA-N 1 3 484.644 6.728 50 0 JKAAHO CN(C)c1ccc(C2=NN(c3ccc(-c4sc5ccccc5[s+]4)cc3)[C@@H](c3ccccc3)C2)cc1 ZINC000009244873 555020234 /nfs/dbraw/zinc/02/02/34/555020234.db2.gz ANSXGPNKKICUDR-HHHXNRCGSA-N 1 3 492.693 7.291 50 0 JKAAHO Cc1ccc(C(=O)Nc2ccc(N3CCC([NH2+]C[C@H]4CCCN(C(C)C)C4)CC3)cc2)c(C)c1 ZINC000011786085 555819038 /nfs/dbraw/zinc/81/90/38/555819038.db2.gz VFELWTDOWNHJFX-XMMPIXPASA-N 1 3 462.682 5.235 50 0 JKAAHO Cc1ccccc1Cn1c(CN2CCC(C(=O)NCC[C@@H](C)[NH+]3CCCC3)CC2)cc2ccccc21 ZINC000015865841 556042534 /nfs/dbraw/zinc/04/25/34/556042534.db2.gz ULECZBAIXFQNPM-RUZDIDTESA-N 1 3 486.704 5.201 50 0 JKAAHO C[C@@H]1CCC[N@H+](CCCNC(=O)C2CCN(Cc3cc4ccccc4n3Cc3ccccc3)CC2)C1 ZINC000035451401 569696933 /nfs/dbraw/zinc/69/69/33/569696933.db2.gz JPJMGQGDOAWNNN-RUZDIDTESA-N 1 3 486.704 5.140 50 0 JKAAHO C[C@@H]1CCC[N@@H+](CCCNC(=O)C2CCN(Cc3cc4ccccc4n3Cc3ccccc3)CC2)C1 ZINC000035451401 569696935 /nfs/dbraw/zinc/69/69/35/569696935.db2.gz JPJMGQGDOAWNNN-RUZDIDTESA-N 1 3 486.704 5.140 50 0 JKAAHO COc1ccc(-c2csc(-c3c(O)cn(C4CC[NH+](Cc5ccccc5)CC4)c3N)n2)cc1OC ZINC000102721061 569817266 /nfs/dbraw/zinc/81/72/66/569817266.db2.gz DSJBRFHFIWBZSZ-UHFFFAOYSA-N 1 3 490.629 5.054 50 0 JKAAHO COc1cccc(-n2c(SCCN3CCCC3)nnc2C2CC[NH+](Cc3sccc3C)CC2)c1 ZINC000299766479 570175374 /nfs/dbraw/zinc/17/53/74/570175374.db2.gz JEMKGJCTVZMOEJ-UHFFFAOYSA-N 1 3 497.734 5.213 50 0 JKAAHO COCC[N@H+](Cc1ccccn1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc(F)c(OC)c2)CC1 ZINC000014991322 523757534 /nfs/dbraw/zinc/75/75/34/523757534.db2.gz PMTLZWIJVPSWSX-LJAQVGFWSA-N 1 3 491.651 5.201 50 0 JKAAHO COCC[N@@H+](Cc1ccccn1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc(F)c(OC)c2)CC1 ZINC000014991322 523757545 /nfs/dbraw/zinc/75/75/45/523757545.db2.gz PMTLZWIJVPSWSX-LJAQVGFWSA-N 1 3 491.651 5.201 50 0 JKAAHO COc1ccc(NC(=O)CC[C@H]2C[N@H+](CC(c3ccccc3)c3ccccc3)CC[C@H]2N(C)C)cc1 ZINC000014987129 524484564 /nfs/dbraw/zinc/48/45/64/524484564.db2.gz WZDCEEUZEQODHB-FREGXXQWSA-N 1 3 485.672 5.498 50 0 JKAAHO COc1ccc(NC(=O)CC[C@H]2C[N@@H+](CC(c3ccccc3)c3ccccc3)CC[C@H]2N(C)C)cc1 ZINC000014987129 524484571 /nfs/dbraw/zinc/48/45/71/524484571.db2.gz WZDCEEUZEQODHB-FREGXXQWSA-N 1 3 485.672 5.498 50 0 JKAAHO COc1ccc(NC(=O)CC[C@H]2CN(CC(c3ccccc3)c3ccccc3)CC[C@H]2[NH+](C)C)cc1 ZINC000014987129 524484575 /nfs/dbraw/zinc/48/45/75/524484575.db2.gz WZDCEEUZEQODHB-FREGXXQWSA-N 1 3 485.672 5.498 50 0 JKAAHO O=C(NCCC[NH+]1CCCCCC1)C1CCN(Cc2cc3ccccc3n2Cc2ccccc2)CC1 ZINC000046055464 527665813 /nfs/dbraw/zinc/66/58/13/527665813.db2.gz QJJZKXCHOQNLGB-UHFFFAOYSA-N 1 3 486.704 5.284 50 0 JKAAHO CN(CCCC(=O)c1ccc(C(=O)CCC[N@H+](C)Cc2ccccc2)cc1)Cc1ccccc1 ZINC000006878750 554560453 /nfs/dbraw/zinc/56/04/53/554560453.db2.gz WCMCXPQAMLRNBW-UHFFFAOYSA-N 1 3 456.630 5.876 50 0 JKAAHO CN(CCCC(=O)c1ccc(C(=O)CCC[N@@H+](C)Cc2ccccc2)cc1)Cc1ccccc1 ZINC000006878750 554560454 /nfs/dbraw/zinc/56/04/54/554560454.db2.gz WCMCXPQAMLRNBW-UHFFFAOYSA-N 1 3 456.630 5.876 50 0 JKAAHO c1ccc(CN2CP(c3ccccc3)C[NH+](Cc3ccccc3)CP(c3ccccc3)C2)cc1 ZINC000009659313 555362837 /nfs/dbraw/zinc/36/28/37/555362837.db2.gz AYHOWSOXPGUXFI-UHFFFAOYSA-N 1 3 482.548 6.449 50 0 JKAAHO Cc1ccc(C(=O)Nc2ccc(N3CCC([NH2+]C[C@@H]4CCCN(C(C)C)C4)CC3)cc2)c(C)c1 ZINC000011786084 555819057 /nfs/dbraw/zinc/81/90/57/555819057.db2.gz VFELWTDOWNHJFX-DEOSSOPVSA-N 1 3 462.682 5.235 50 0 JKAAHO COCCN(Cc1ccccn1)[C@@H](Cc1ccccc1)C1CC[NH+](C2Cc3ccccc3C2)CC1 ZINC000012152591 555926730 /nfs/dbraw/zinc/92/67/30/555926730.db2.gz OONQAOBBFTWKAN-HKBQPEDESA-N 1 3 469.673 5.021 50 0 JKAAHO Cc1ccc(Cn2c(CN3CCC(C(=O)NCCC[NH+]4CCCCC4)CC3)cc3ccccc32)cc1 ZINC000021116314 195278808 /nfs/dbraw/zinc/27/88/08/195278808.db2.gz SYPSONVSNRMAHK-UHFFFAOYSA-N 1 3 486.704 5.202 50 0 JKAAHO Cc1ccc(Cn2c(CN3CCC(C(=O)NCC[NH+]4CCCCCC4)CC3)cc3ccccc32)cc1 ZINC000021116324 195278921 /nfs/dbraw/zinc/27/89/21/195278921.db2.gz IKGXNERPCVGLAJ-UHFFFAOYSA-N 1 3 486.704 5.202 50 0 JKAAHO CC[NH+](CC)CCNC(=O)C1CCN(Cc2cc3ccccc3n2Cc2cccc(Cl)c2)CC1 ZINC000046055608 520667423 /nfs/dbraw/zinc/66/74/23/520667423.db2.gz MATAEEUOQCRZLD-UHFFFAOYSA-N 1 3 481.084 5.013 50 0 JKAAHO CC[N@@H+]1CCC[C@H]1CNC(=O)C1CCN(Cc2cc3ccccc3n2Cc2cccc(Cl)c2)CC1 ZINC000046055634 521654558 /nfs/dbraw/zinc/65/45/58/521654558.db2.gz WJUGMOCEZLHVBW-SANMLTNESA-N 1 3 493.095 5.156 50 0 JKAAHO CC[N@H+]1CCC[C@H]1CNC(=O)C1CCN(Cc2cc3ccccc3n2Cc2cccc(Cl)c2)CC1 ZINC000046055634 521654562 /nfs/dbraw/zinc/65/45/62/521654562.db2.gz WJUGMOCEZLHVBW-SANMLTNESA-N 1 3 493.095 5.156 50 0 JKAAHO C[N@H+](CCNC(=O)C1CCN(Cc2cc3ccccc3n2Cc2ccccc2)CC1)C1CCCCC1 ZINC000046055469 522842629 /nfs/dbraw/zinc/84/26/29/522842629.db2.gz YHVBAUWWAWMOII-UHFFFAOYSA-N 1 3 486.704 5.282 50 0 JKAAHO C[N@@H+](CCNC(=O)C1CCN(Cc2cc3ccccc3n2Cc2ccccc2)CC1)C1CCCCC1 ZINC000046055469 522842639 /nfs/dbraw/zinc/84/26/39/522842639.db2.gz YHVBAUWWAWMOII-UHFFFAOYSA-N 1 3 486.704 5.282 50 0 JKAAHO O=C(NCCC[NH+]1CCCC1)C1CCN(Cc2cc3ccccc3n2Cc2cccc(Cl)c2)CC1 ZINC000046055661 527659911 /nfs/dbraw/zinc/65/99/11/527659911.db2.gz IXYRQKFIDPRVKS-UHFFFAOYSA-N 1 3 493.095 5.157 50 0 JKAAHO CCN(CC)C[C@H](CC[C@@H](C[NH+](CC)CC)C(=O)c1ccc(OC)cc1)C(=O)c1ccc(OC)cc1 ZINC000008387044 554570004 /nfs/dbraw/zinc/57/00/04/554570004.db2.gz XGDPBXQPYHDREZ-UIOOFZCWSA-N 1 3 496.692 5.466 50 0 JKAAHO Cc1ccccc1Cn1c(CN2CCC(C(=O)NCC[C@H](C)[NH+]3CCCC3)CC2)cc2ccccc21 ZINC000015865839 556042559 /nfs/dbraw/zinc/04/25/59/556042559.db2.gz ULECZBAIXFQNPM-VWLOTQADSA-N 1 3 486.704 5.201 50 0 JKAAHO Nc1c(-c2nc(-c3ccc(Cl)cc3)cs2)c(O)cn1C1CC[NH+](Cc2ccccc2)CC1 ZINC000102716672 569817037 /nfs/dbraw/zinc/81/70/37/569817037.db2.gz LAIXBTLGHSWOIT-UHFFFAOYSA-N 1 3 465.022 5.690 50 0 JKAAHO