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](NCc3ccc(OCc4ccccc4)cc3)C[C@H]2C(=O)NCC)CC1 ZINC000020909614 195245900 /nfs/dbraw/zinc/24/59/00/195245900.db2.gz XZFXJKQOLRTFNB-LSYYVWMOSA-N 1 3 478.681 3.809 50 0 JHAAHO CC1=C(C(=O)NCCC[N@@H+](C)C2CCCCC2)C2(CCN(Cc3ccccc3)CC2)OC1=O ZINC000020926135 195249234 /nfs/dbraw/zinc/24/92/34/195249234.db2.gz BEPJUKQFJURSKR-UHFFFAOYSA-N 1 3 453.627 3.665 50 0 biogenic JHAAHO CC1=C(C(=O)NCCC[N@H+](C)C2CCCCC2)C2(CCN(Cc3ccccc3)CC2)OC1=O ZINC000020926135 195249236 /nfs/dbraw/zinc/24/92/36/195249236.db2.gz BEPJUKQFJURSKR-UHFFFAOYSA-N 1 3 453.627 3.665 50 0 biogenic JHAAHO CCN1CCC[C@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[N@H+](CCc2ccccc2)C1 ZINC000014539809 555829763 /nfs/dbraw/zinc/82/97/63/555829763.db2.gz OVMHMJBLDRDMML-ZEVJAHDQSA-N 1 3 480.628 3.546 50 0 JHAAHO CCN1CCC[C@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[N@@H+](CCc2ccccc2)C1 ZINC000014539809 555829764 /nfs/dbraw/zinc/82/97/64/555829764.db2.gz OVMHMJBLDRDMML-ZEVJAHDQSA-N 1 3 480.628 3.546 50 0 JHAAHO Cc1cccc[n+]1[C@@H]1[C@H](c2ccc(Br)cc2)C(C#N)=C(C(C#N)=C=N)N[C@@]1(O)C1CC1 ZINC000033438482 569626343 /nfs/dbraw/zinc/62/63/43/569626343.db2.gz KGTOZXZPCIFWLP-GMKZXUHWSA-N 1 3 475.370 3.548 50 0 JHAAHO CC1=C(C(=O)NCCC[NH+]2[C@@H](C)CCC[C@@H]2C)C2(CCN(Cc3ccccc3)CC2)OC1=O ZINC000021868424 520797315 /nfs/dbraw/zinc/79/73/15/520797315.db2.gz NAAHOQRBHVRICK-SFTDATJTSA-N 1 3 453.627 3.664 50 0 biogenic JHAAHO C[N@@H+]1CCC[C@@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2ccccc2)C1 ZINC000014744955 523823981 /nfs/dbraw/zinc/82/39/81/523823981.db2.gz ULCOVSWLKIYMLA-JBRSBNLGSA-N 1 3 453.602 3.943 50 0 JHAAHO C[N@H+]1CCC[C@@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2ccccc2)C1 ZINC000014744955 523823985 /nfs/dbraw/zinc/82/39/85/523823985.db2.gz ULCOVSWLKIYMLA-JBRSBNLGSA-N 1 3 453.602 3.943 50 0 JHAAHO C[C@H](NC[C@@H](O)COc1ccc(OC[C@@H](O)C[NH2+][C@@H](C)c2ccccc2)cc1)c1ccccc1 ZINC000013659930 555555759 /nfs/dbraw/zinc/55/57/59/555555759.db2.gz GMVQSYNITLQCBC-LIOHBJMPSA-N 1 3 464.606 3.868 50 0 JHAAHO C[C@H](NC[C@H](O)COc1ccc(OC[C@H](O)C[NH2+][C@@H](C)c2ccccc2)cc1)c1ccccc1 ZINC000013659930 555555763 /nfs/dbraw/zinc/55/57/63/555555763.db2.gz GMVQSYNITLQCBC-LIOHBJMPSA-N 1 3 464.606 3.868 50 0 JHAAHO C[C@@H](NC[C@@H](O)COc1ccc(OC[C@@H](O)C[NH2+][C@@H](C)c2ccccc2)cc1)c1ccccc1 ZINC000013659926 555555904 /nfs/dbraw/zinc/55/59/04/555555904.db2.gz GMVQSYNITLQCBC-MNHALERFSA-N 1 3 464.606 3.868 50 0 JHAAHO C[C@@H]([NH2+]C[C@@H](O)COc1ccc(OC[C@@H](O)CN[C@@H](C)c2ccccc2)cc1)c1ccccc1 ZINC000013659926 555555908 /nfs/dbraw/zinc/55/59/08/555555908.db2.gz GMVQSYNITLQCBC-MNHALERFSA-N 1 3 464.606 3.868 50 0 JHAAHO CCCOc1ccc(N2C(=O)C[C@@H](NCC3CC[NH+](Cc4ccc(OC)cc4)CC3)C2=O)cc1 ZINC000010078968 555616518 /nfs/dbraw/zinc/61/65/18/555616518.db2.gz XIAYMVDTAXNJAM-RUZDIDTESA-N 1 3 465.594 3.618 50 0 JHAAHO COc1cccc(CNCc2ccc(OC)c(OC[C@H](O)C[N@H+](C)Cc3ccccc3)c2)c1 ZINC000011998973 555881879 /nfs/dbraw/zinc/88/18/79/555881879.db2.gz RBYHWXBYVIFLKT-XMMPIXPASA-N 1 3 450.579 3.865 50 0 JHAAHO COc1cccc(CNCc2ccc(OC)c(OC[C@H](O)C[N@@H+](C)Cc3ccccc3)c2)c1 ZINC000011998973 555881880 /nfs/dbraw/zinc/88/18/80/555881880.db2.gz RBYHWXBYVIFLKT-XMMPIXPASA-N 1 3 450.579 3.865 50 0 JHAAHO CC[NH+](CC)CCNC(=O)C1CCN(Cc2ccc(OCc3ccccc3)c(OC)c2)CC1 ZINC000015855936 556023964 /nfs/dbraw/zinc/02/39/64/556023964.db2.gz RIJOBVVQXRVBJN-UHFFFAOYSA-N 1 3 453.627 3.944 50 0 JHAAHO CCC[C@]1(C2CCN(Cc3cc4ccccc4[nH]3)CC2)NC(=O)N(CC[C@@H]2CCC[N@@H+]2C)C1=O ZINC000012190799 555938171 /nfs/dbraw/zinc/93/81/71/555938171.db2.gz KRMAJSRADMGBPZ-WNCULLNHSA-N 1 3 465.642 3.955 50 0 JHAAHO CCC[C@]1(C2CCN(Cc3cc4ccccc4[nH]3)CC2)NC(=O)N(CC[C@@H]2CCC[N@H+]2C)C1=O ZINC000012190799 555938173 /nfs/dbraw/zinc/93/81/73/555938173.db2.gz KRMAJSRADMGBPZ-WNCULLNHSA-N 1 3 465.642 3.955 50 0 JHAAHO COc1ccc(C[NH2+]CCOc2ccccc2)cc1OC[C@@H](O)CN(C)Cc1ccccc1 ZINC000012072370 555902236 /nfs/dbraw/zinc/90/22/36/555902236.db2.gz BCUJOAWPXSAMMX-DEOSSOPVSA-N 1 3 450.579 3.736 50 0 JHAAHO O=C1C[C@H](NC2CCCCCC2)C(=O)N1c1ccc(N2C(=O)C[C@H]([NH2+]C3CCCCCC3)C2=O)cc1 ZINC000017166637 556230130 /nfs/dbraw/zinc/23/01/30/556230130.db2.gz BNLUVLHISZVEPN-ZEQRLZLVSA-N 1 3 494.636 3.575 50 0 JHAAHO CCCN1CCN(c2ncnc3sc(C(=O)NCCC[NH+]4CCCCCC4)c(C)c32)CC1 ZINC000033048441 519860616 /nfs/dbraw/zinc/86/06/16/519860616.db2.gz INZBSOVDGFKEFM-UHFFFAOYSA-N 1 3 458.676 3.528 50 0 JHAAHO CN(C)CCn1cnc2sc3c(c2c1=O)CC[C@@H]([NH2+]Cc1ccc(OC(F)(F)F)cc1)C3 ZINC000014973576 521821177 /nfs/dbraw/zinc/82/11/77/521821177.db2.gz WQAJBLDZQOJSEE-OAHLLOKOSA-N 1 3 466.529 3.565 50 0 JHAAHO CCCOc1ccc(N2C(=O)C[C@@H]([NH2+]CC3CCN(Cc4ccc(F)cc4)CC3)C2=O)cc1 ZINC000009287934 555061445 /nfs/dbraw/zinc/06/14/45/555061445.db2.gz NGRZMUCIESGJMX-XMMPIXPASA-N 1 3 453.558 3.748 50 0 JHAAHO CC(C)[C@H](NCC(=O)NC1CC[NH+](Cc2ccccc2)CC1)c1ccc2c(c1)OCCCO2 ZINC000012996560 556189389 /nfs/dbraw/zinc/18/93/89/556189389.db2.gz KWAALVOSQDNDNR-MHZLTWQESA-N 1 3 451.611 3.915 50 0 JHAAHO Cc1ccc(CNC(=O)c2nn(C)c3c2C[C@@H](NCC2([NH+]4CCCCC4)CCCCC2)CC3)o1 ZINC000032578218 556445593 /nfs/dbraw/zinc/44/55/93/556445593.db2.gz HNTSFVSHRYMDRH-NRFANRHFSA-N 1 3 467.658 3.887 50 0 JHAAHO CN(Cc1ccccc1)C(=O)c1nn(C)c2c1C[C@@H](NCC1([NH+]3CCCCC3)CCCC1)CC2 ZINC000032582114 556447163 /nfs/dbraw/zinc/44/71/63/556447163.db2.gz WKGIDAYBRJOWGH-QHCPKHFHSA-N 1 3 463.670 3.938 50 0 JHAAHO CC1=C(C(=O)NCCC[N@H+]2[C@H](C)CCC[C@@H]2C)C2(CCN(Cc3ccccc3)CC2)OC1=O ZINC000021868418 520797731 /nfs/dbraw/zinc/79/77/31/520797731.db2.gz NAAHOQRBHVRICK-OYRHEFFESA-N 1 3 453.627 3.664 50 0 biogenic JHAAHO CC1=C(C(=O)NCCC[N@@H+]2[C@H](C)CCC[C@@H]2C)C2(CCN(Cc3ccccc3)CC2)OC1=O ZINC000021868418 520797737 /nfs/dbraw/zinc/79/77/37/520797737.db2.gz NAAHOQRBHVRICK-OYRHEFFESA-N 1 3 453.627 3.664 50 0 biogenic JHAAHO COc1cccc(CNCc2ccc(OC)c(OC[C@@H](O)C[N@H+](C)Cc3ccccc3)c2)c1 ZINC000011998969 555881833 /nfs/dbraw/zinc/88/18/33/555881833.db2.gz RBYHWXBYVIFLKT-DEOSSOPVSA-N 1 3 450.579 3.865 50 0 JHAAHO COc1cccc(CNCc2ccc(OC)c(OC[C@@H](O)C[N@@H+](C)Cc3ccccc3)c2)c1 ZINC000011998969 555881835 /nfs/dbraw/zinc/88/18/35/555881835.db2.gz RBYHWXBYVIFLKT-DEOSSOPVSA-N 1 3 450.579 3.865 50 0 JHAAHO CCC[C@@]1(C2CCN(Cc3cc4ccccc4[nH]3)CC2)NC(=O)N(CC[C@H]2CCC[N@@H+]2C)C1=O ZINC000012190800 555938133 /nfs/dbraw/zinc/93/81/33/555938133.db2.gz KRMAJSRADMGBPZ-KCWPFWIISA-N 1 3 465.642 3.955 50 0 JHAAHO CCC[C@@]1(C2CCN(Cc3cc4ccccc4[nH]3)CC2)NC(=O)N(CC[C@H]2CCC[N@H+]2C)C1=O ZINC000012190800 555938136 /nfs/dbraw/zinc/93/81/36/555938136.db2.gz KRMAJSRADMGBPZ-KCWPFWIISA-N 1 3 465.642 3.955 50 0 JHAAHO CN1CCN(CCCNC(=O)C2CC[NH+](Cc3cc4ccccc4n3Cc3ccccc3)CC2)CC1 ZINC000035561566 569704426 /nfs/dbraw/zinc/70/44/26/569704426.db2.gz YLIJAZDDFNIGPJ-UHFFFAOYSA-N 1 3 487.692 3.655 50 0 JHAAHO CCOC(=O)[C@@H]1CCC[N@H+](Cc2cc3cc4c(cc3n(CCN3CCCCC3)c2=O)CCC4)C1 ZINC000014995911 521113165 /nfs/dbraw/zinc/11/31/65/521113165.db2.gz RGDULXORSRNKGS-HSZRJFAPSA-N 1 3 465.638 3.751 50 0 JHAAHO CCOC(=O)[C@@H]1CCC[N@@H+](Cc2cc3cc4c(cc3n(CCN3CCCCC3)c2=O)CCC4)C1 ZINC000014995911 521113174 /nfs/dbraw/zinc/11/31/74/521113174.db2.gz RGDULXORSRNKGS-HSZRJFAPSA-N 1 3 465.638 3.751 50 0 JHAAHO COc1ccc(C[NH2+]CCOc2ccccc2)cc1OC[C@H](O)CN(C)Cc1ccccc1 ZINC000012072371 555902212 /nfs/dbraw/zinc/90/22/12/555902212.db2.gz BCUJOAWPXSAMMX-XMMPIXPASA-N 1 3 450.579 3.736 50 0 JHAAHO CCCOc1ccc(N2C(=O)C[C@H](NCC3CC[NH+](Cc4ccc(OC)cc4)CC3)C2=O)cc1 ZINC000018218003 556312474 /nfs/dbraw/zinc/31/24/74/556312474.db2.gz XIAYMVDTAXNJAM-VWLOTQADSA-N 1 3 465.594 3.618 50 0 JHAAHO CN(Cc1ccccc1)C(=O)c1nn(C)c2c1C[C@H](NCC1([NH+]3CCCCC3)CCCC1)CC2 ZINC000032582112 556447312 /nfs/dbraw/zinc/44/73/12/556447312.db2.gz WKGIDAYBRJOWGH-HSZRJFAPSA-N 1 3 463.670 3.938 50 0 JHAAHO C[C@H](NC[C@H](O)COc1ccc(OC[C@@H](O)C[NH2+][C@@H](C)c2ccccc2)cc1)c1ccccc1 ZINC000013659936 555555925 /nfs/dbraw/zinc/55/59/25/555555925.db2.gz GMVQSYNITLQCBC-JPMIEVGJSA-N 1 3 464.606 3.868 50 0 JHAAHO COc1ccc(CCN2C(=O)N(CC[NH+](C)C)C(=O)C23CCN(Cc2ccccc2Cl)CC3)cc1 ZINC000014536321 555825321 /nfs/dbraw/zinc/82/53/21/555825321.db2.gz IRQFSZVYAXHKMR-UHFFFAOYSA-N 1 3 499.055 3.752 50 0 JHAAHO CCN1CCC[C@@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[N@H+](CCc2ccccc2)C1 ZINC000014539808 555829743 /nfs/dbraw/zinc/82/97/43/555829743.db2.gz OVMHMJBLDRDMML-PPJWLVRDSA-N 1 3 480.628 3.546 50 0 JHAAHO CCN1CCC[C@@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[N@@H+](CCc2ccccc2)C1 ZINC000014539808 555829745 /nfs/dbraw/zinc/82/97/45/555829745.db2.gz OVMHMJBLDRDMML-PPJWLVRDSA-N 1 3 480.628 3.546 50 0 JHAAHO COC(=O)c1c(OC[C@H]2CCC[N@H+](C)C2)cc(=O)n2c1CCN(Cc1cccc3ccccc31)CC2 ZINC000014996040 521781458 /nfs/dbraw/zinc/78/14/58/521781458.db2.gz QKXNFPBLJMKONS-NRFANRHFSA-N 1 3 489.616 3.567 50 0 JHAAHO COC(=O)c1c(OC[C@H]2CCC[N@@H+](C)C2)cc(=O)n2c1CCN(Cc1cccc3ccccc31)CC2 ZINC000014996040 521781466 /nfs/dbraw/zinc/78/14/66/521781466.db2.gz QKXNFPBLJMKONS-NRFANRHFSA-N 1 3 489.616 3.567 50 0 JHAAHO COC(=O)c1c(OC[C@@H]2CCC[N@H+](C)C2)cc(=O)n2c1CCN(Cc1cccc3ccccc31)CC2 ZINC000014996038 521781705 /nfs/dbraw/zinc/78/17/05/521781705.db2.gz QKXNFPBLJMKONS-OAQYLSRUSA-N 1 3 489.616 3.567 50 0 JHAAHO COC(=O)c1c(OC[C@@H]2CCC[N@@H+](C)C2)cc(=O)n2c1CCN(Cc1cccc3ccccc31)CC2 ZINC000014996038 521781716 /nfs/dbraw/zinc/78/17/16/521781716.db2.gz QKXNFPBLJMKONS-OAQYLSRUSA-N 1 3 489.616 3.567 50 0 JHAAHO COc1cc2nc(N3CCCN(C)CC3)nc(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC ZINC000036382102 563127910 /nfs/dbraw/zinc/12/79/10/563127910.db2.gz OSXFATOLZGZLSK-UHFFFAOYSA-N 1 3 490.652 3.865 50 0 in-vitro JHAAHO CC1=C(C(=O)NCCC[NH+]2[C@H](C)CCC[C@H]2C)C2(CCN(Cc3ccccc3)CC2)OC1=O ZINC000021868414 520797055 /nfs/dbraw/zinc/79/70/55/520797055.db2.gz NAAHOQRBHVRICK-NHCUHLMSSA-N 1 3 453.627 3.664 50 0 biogenic JHAAHO CN(C)CCn1cnc2sc3c(c2c1=O)CC[C@H]([NH2+]Cc1ccc(OC(F)(F)F)cc1)C3 ZINC000014973572 521822540 /nfs/dbraw/zinc/82/25/40/521822540.db2.gz WQAJBLDZQOJSEE-HNNXBMFYSA-N 1 3 466.529 3.565 50 0 JHAAHO C[NH+](C)CCCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(Cc2ccc(O)cc2)C1 ZINC000014533082 555821389 /nfs/dbraw/zinc/82/13/89/555821389.db2.gz URWAMEBPFCIGDI-LEWJYISDSA-N 1 3 493.570 3.996 50 0 JHAAHO CC(C)[C@@H](NCC(=O)NC1CC[NH+](Cc2ccccc2)CC1)c1ccc2c(c1)OCCCO2 ZINC000012996557 556189118 /nfs/dbraw/zinc/18/91/18/556189118.db2.gz KWAALVOSQDNDNR-HHHXNRCGSA-N 1 3 451.611 3.915 50 0 JHAAHO C[NH+](C)CCCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(Cc2ccncc2)C1 ZINC000014532146 555819673 /nfs/dbraw/zinc/81/96/73/555819673.db2.gz YLOPRMDYQXEWLL-LEWJYISDSA-N 1 3 478.559 3.685 50 0 JHAAHO CCC[C@@]1(C2CCN(Cc3cc4ccccc4[nH]3)CC2)NC(=O)N(CC[C@@H]2CCC[N@@H+]2C)C1=O ZINC000012190798 555938111 /nfs/dbraw/zinc/93/81/11/555938111.db2.gz KRMAJSRADMGBPZ-HOFKKMOUSA-N 1 3 465.642 3.955 50 0 JHAAHO CCC[C@@]1(C2CCN(Cc3cc4ccccc4[nH]3)CC2)NC(=O)N(CC[C@@H]2CCC[N@H+]2C)C1=O ZINC000012190798 555938115 /nfs/dbraw/zinc/93/81/15/555938115.db2.gz KRMAJSRADMGBPZ-HOFKKMOUSA-N 1 3 465.642 3.955 50 0 JHAAHO COc1ccc(C[N@H+](C)CC2CCN(CCc3ccc(F)cc3)CC2)cc1Cn1cncn1 ZINC000012587990 556084634 /nfs/dbraw/zinc/08/46/34/556084634.db2.gz CGMHTECTYPYFBD-UHFFFAOYSA-N 1 3 451.590 3.861 50 0 JHAAHO COc1ccc(C[N@@H+](C)CC2CCN(CCc3ccc(F)cc3)CC2)cc1Cn1cncn1 ZINC000012587990 556084635 /nfs/dbraw/zinc/08/46/35/556084635.db2.gz CGMHTECTYPYFBD-UHFFFAOYSA-N 1 3 451.590 3.861 50 0 JHAAHO Cc1ccc(CNC(=O)c2nn(C)c3c2C[C@H](NCC2([NH+]4CCCCC4)CCCCC2)CC3)o1 ZINC000032578217 556445483 /nfs/dbraw/zinc/44/54/83/556445483.db2.gz HNTSFVSHRYMDRH-OAQYLSRUSA-N 1 3 467.658 3.887 50 0 JHAAHO CN(C)[C@@H]1CC[N@H+](CC(c2ccccc2)c2ccccc2)C[C@@H]1CCC(=O)N1CCC(O)CC1 ZINC000299761616 570174730 /nfs/dbraw/zinc/17/47/30/570174730.db2.gz LWRWPBASUNMHGK-LBNVMWSVSA-N 1 3 463.666 3.834 50 0 JHAAHO CN(C)[C@@H]1CC[N@@H+](CC(c2ccccc2)c2ccccc2)C[C@@H]1CCC(=O)N1CCC(O)CC1 ZINC000299761616 570174732 /nfs/dbraw/zinc/17/47/32/570174732.db2.gz LWRWPBASUNMHGK-LBNVMWSVSA-N 1 3 463.666 3.834 50 0 JHAAHO C[NH+](C)[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C[C@@H]1CCC(=O)N1CCC(O)CC1 ZINC000299761616 570174734 /nfs/dbraw/zinc/17/47/34/570174734.db2.gz LWRWPBASUNMHGK-LBNVMWSVSA-N 1 3 463.666 3.834 50 0 JHAAHO CCn1c2ccccc2c2cc(CN3CCC4(CC3)C(=O)N(CC[NH+](C)C)C(=O)N4CC)ccc21 ZINC000014538936 555828589 /nfs/dbraw/zinc/82/85/89/555828589.db2.gz MJAGWNAOHXBBIL-UHFFFAOYSA-N 1 3 475.637 3.995 50 0 JHAAHO Cc1cccc[n+]1[C@@H]1[C@@H](c2ccc(Br)cc2)C(C#N)=C(C(C#N)=C=N)N[C@@]1(O)C1CC1 ZINC000033438480 569626332 /nfs/dbraw/zinc/62/63/32/569626332.db2.gz KGTOZXZPCIFWLP-QPTUXGOLSA-N 1 3 475.370 3.548 50 0 JHAAHO C[C@@H](NC[C@H](O)COc1ccc(OC[C@@H](O)C[NH2+][C@@H](C)c2ccccc2)cc1)c1ccccc1 ZINC000013659933 555555934 /nfs/dbraw/zinc/55/59/34/555555934.db2.gz GMVQSYNITLQCBC-DDOAZUFRSA-N 1 3 464.606 3.868 50 0 JHAAHO C[C@@H]([NH2+]C[C@H](O)COc1ccc(OC[C@@H](O)CN[C@@H](C)c2ccccc2)cc1)c1ccccc1 ZINC000013659933 555555936 /nfs/dbraw/zinc/55/59/36/555555936.db2.gz GMVQSYNITLQCBC-DDOAZUFRSA-N 1 3 464.606 3.868 50 0 JHAAHO CCCOc1ccc(N2C(=O)C[C@H]([NH2+]CC3CCN(Cc4ccc(F)cc4)CC3)C2=O)cc1 ZINC000018220179 556312909 /nfs/dbraw/zinc/31/29/09/556312909.db2.gz NGRZMUCIESGJMX-DEOSSOPVSA-N 1 3 453.558 3.748 50 0 JHAAHO CCC[NH+]1CCC(N2C[C@H](NCc3cccc(Oc4ccccc4)c3)C[C@H]2C(=O)NC)CC1 ZINC000020454695 519844445 /nfs/dbraw/zinc/84/44/45/519844445.db2.gz MAAATPAVAOGZCN-GJZUVCINSA-N 1 3 450.627 3.632 50 0 JHAAHO C[N@@H+]1CCC[C@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2ccccc2)C1 ZINC000014744956 523848474 /nfs/dbraw/zinc/84/84/74/523848474.db2.gz ULCOVSWLKIYMLA-ARNLJNQMSA-N 1 3 453.602 3.943 50 0 JHAAHO C[N@H+]1CCC[C@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2ccccc2)C1 ZINC000014744956 523848476 /nfs/dbraw/zinc/84/84/76/523848476.db2.gz ULCOVSWLKIYMLA-ARNLJNQMSA-N 1 3 453.602 3.943 50 0 JHAAHO O=C1C[C@@H](NC2CCCCCC2)C(=O)N1c1ccc(N2C(=O)C[C@@H]([NH2+]C3CCCCCC3)C2=O)cc1 ZINC000008414138 554578419 /nfs/dbraw/zinc/57/84/19/554578419.db2.gz BNLUVLHISZVEPN-DNQXCXABSA-N 1 3 494.636 3.575 50 0 JHAAHO CN(C)CCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)C[N@H+](Cc2ccccc2)C1 ZINC000014532348 555820032 /nfs/dbraw/zinc/82/00/32/555820032.db2.gz YZHYKEAAJWVLDF-LEWJYISDSA-N 1 3 463.544 3.900 50 0 JHAAHO CN(C)CCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)C[N@@H+](Cc2ccccc2)C1 ZINC000014532348 555820033 /nfs/dbraw/zinc/82/00/33/555820033.db2.gz YZHYKEAAJWVLDF-LEWJYISDSA-N 1 3 463.544 3.900 50 0 JHAAHO O=C(NCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)NCCCC[NH+]1CCCC1 ZINC000089779516 569719899 /nfs/dbraw/zinc/71/98/99/569719899.db2.gz CKATXJANBOFGSL-UHFFFAOYSA-N 1 3 469.596 3.783 50 0 JHAAHO CCOC(=O)[C@H]1CCC[N@H+](Cc2cc3cc4c(cc3n(CCN3CCCCC3)c2=O)CCC4)C1 ZINC000014995913 521298612 /nfs/dbraw/zinc/29/86/12/521298612.db2.gz RGDULXORSRNKGS-QHCPKHFHSA-N 1 3 465.638 3.751 50 0 JHAAHO CCOC(=O)[C@H]1CCC[N@@H+](Cc2cc3cc4c(cc3n(CCN3CCCCC3)c2=O)CCC4)C1 ZINC000014995913 521298619 /nfs/dbraw/zinc/29/86/19/521298619.db2.gz RGDULXORSRNKGS-QHCPKHFHSA-N 1 3 465.638 3.751 50 0 JHAAHO CCC[C@]1(C2CCN(Cc3cc4ccccc4[nH]3)CC2)NC(=O)N(CC[C@H]2CCC[N@@H+]2C)C1=O ZINC000012190801 555938184 /nfs/dbraw/zinc/93/81/84/555938184.db2.gz KRMAJSRADMGBPZ-YIXXDRMTSA-N 1 3 465.642 3.955 50 0 JHAAHO CCC[C@]1(C2CCN(Cc3cc4ccccc4[nH]3)CC2)NC(=O)N(CC[C@H]2CCC[N@H+]2C)C1=O ZINC000012190801 555938187 /nfs/dbraw/zinc/93/81/87/555938187.db2.gz KRMAJSRADMGBPZ-YIXXDRMTSA-N 1 3 465.642 3.955 50 0 JHAAHO CCCN1CCN(c2ncnc3sc(C(=O)N4CCC([NH+]5CCCCC5)CC4)c(C)c32)CC1 ZINC000021926788 195334625 /nfs/dbraw/zinc/33/46/25/195334625.db2.gz GWYLJLPOWWSPJC-UHFFFAOYSA-N 1 3 470.687 3.622 50 0 JHAAHO CCCN1CCN(c2nnc(-n3cccc3CNCCC[N@H+](C)C3CCCCC3)s2)CC1 ZINC000009265788 555041684 /nfs/dbraw/zinc/04/16/84/555041684.db2.gz ZZSYFVTTXGLPBO-UHFFFAOYSA-N 1 3 459.708 3.605 50 0 JHAAHO CCCN1CCN(c2nnc(-n3cccc3CNCCC[N@@H+](C)C3CCCCC3)s2)CC1 ZINC000009265788 555041685 /nfs/dbraw/zinc/04/16/85/555041685.db2.gz ZZSYFVTTXGLPBO-UHFFFAOYSA-N 1 3 459.708 3.605 50 0 JHAAHO COc1ccc2c(c1)c(C[NH+]1CCC(C(=O)NCCCN3CCc4ccccc4C3)CC1)cn2C ZINC000035562269 569704761 /nfs/dbraw/zinc/70/47/61/569704761.db2.gz UMONBDNNFGOKFA-UHFFFAOYSA-N 1 3 474.649 3.964 50 0 JHAAHO