smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(CCNC(=O)[C@H]2C[N@H+](C)C[C@@H]2c2cccc(C[NH2+]C3CCCC3)c2)cc1 ZINC000585262565 557202250 /nfs/dbraw/zinc/20/22/50/557202250.db2.gz SYYHQKQUDAAKHR-FTJBHMTQSA-N 2 0 435.612 3.732 40 0 IHABRP COc1ccc(CCNC(=O)[C@@H]2C[N@H+](C)C[C@@H]2c2cccc(C[NH2+]C3CCCC3)c2)cc1 ZINC000585262563 557202264 /nfs/dbraw/zinc/20/22/64/557202264.db2.gz SYYHQKQUDAAKHR-CLJLJLNGSA-N 2 0 435.612 3.732 40 0 IHABRP CCOc1ccccc1OC[C@H](O)C[N@H+](C)Cc1cccc(OCC[NH+]2CCCCC2)c1 ZINC000585270641 568617193 /nfs/dbraw/zinc/61/71/93/568617193.db2.gz AKURVLJRGGRXEI-HSZRJFAPSA-N 2 0 442.600 3.822 40 0 IHABRP Cc1cccc(Nc2cc(C)[nH+]c(C3CCN(C(=O)[C@@H](C)C[NH+]4CCOCC4)CC3)c2)n1 ZINC000257292124 568707658 /nfs/dbraw/zinc/70/76/58/568707658.db2.gz QKCRUUDQUWXDCI-SFHVURJKSA-N 2 0 437.588 3.511 40 0 IHABRP C[NH+](C)C[C@@H]1CCCC[C@@H](C[NH+](C)C)C1OC(=O)C(O)(c1ccccc1)c1ccccc1 ZINC000001717444 555710812 /nfs/dbraw/zinc/71/08/12/555710812.db2.gz NHDUKTKAHCJFPJ-VXKWHMMOSA-N 2 0 438.612 3.764 40 0 IHABRP CC[NH+](CC)CCOc1ccc(S(=O)(=O)c2ccc(OCC[NH+](CC)CC)cc2)cc1 ZINC000004775303 556011197 /nfs/dbraw/zinc/01/11/97/556011197.db2.gz UNAPDFDZWFWYCH-UHFFFAOYSA-N 2 0 448.629 3.961 40 0 IHABRP C[NH+]1CCN(c2ccc(NC(=O)[C@H]3CCC[N@H+](Cc4ccccc4Cl)C3)cc2)CC1 ZINC000096627169 557203675 /nfs/dbraw/zinc/20/36/75/557203675.db2.gz FGPGKODDQSKTEO-FQEVSTJZSA-N 2 0 426.992 3.943 40 0 IHABRP O=C(c1ccccc1CN1CCOCC1)N1CCC[C@@H](Cc2cccn3ccnc23)CC1 ZINC000257277951 568701195 /nfs/dbraw/zinc/70/11/95/568701195.db2.gz OADFBQYJVMFBPK-OAQYLSRUSA-N 2 0 432.568 3.652 40 0 IHABRP CN(Cc1ccccc1)C(=O)[C@@H]1C[N@H+](C)CC2(CC[NH+](Cc3cccc(Cl)c3)CC2)O1 ZINC000306123088 568762569 /nfs/dbraw/zinc/76/25/69/568762569.db2.gz AEEXCRTZDNHSEV-QHCPKHFHSA-N 2 0 442.003 3.664 40 0 IHABRP CN(Cc1ccccc1)C(=O)[C@H]1C[N@H+](C)CC2(CC[NH+](Cc3ccc(Cl)cc3)CC2)O1 ZINC000306126539 568764241 /nfs/dbraw/zinc/76/42/41/568764241.db2.gz DYTIVWMIHYDEMQ-HSZRJFAPSA-N 2 0 442.003 3.664 40 0 IHABRP c1nn(CC[NH+]2CCCC2)c2c1C1(CC[NH+](Cc3ccncc3)CC1)Oc1ccccc1-2 ZINC000306129554 568765705 /nfs/dbraw/zinc/76/57/05/568765705.db2.gz IGUVZISKUUWPNS-UHFFFAOYSA-N 2 0 429.568 3.925 40 0 IHABRP C[NH+](C)C[C@H]1CCCC[C@@H](C[NH+](C)C)C1OC(=O)C(O)(c1ccccc1)c1ccccc1 ZINC000001717443 521862051 /nfs/dbraw/zinc/86/20/51/521862051.db2.gz NHDUKTKAHCJFPJ-OFFJZUQKSA-N 2 0 438.612 3.764 40 0 IHABRP CN(Cc1ccccc1)C(=O)[C@@H]1C[N@H+](C)CC2(CC[NH+](Cc3ccc(Cl)cc3)CC2)O1 ZINC000306126540 568764227 /nfs/dbraw/zinc/76/42/27/568764227.db2.gz DYTIVWMIHYDEMQ-QHCPKHFHSA-N 2 0 442.003 3.664 40 0 IHABRP O=c1c2c(nc3n1CC1(C3)CC[NH+](Cc3cccs3)CC1)CC[N@@H+](Cc1ccccc1)C2 ZINC000306139744 568771319 /nfs/dbraw/zinc/77/13/19/568771319.db2.gz TZARINPOEQHSKP-UHFFFAOYSA-N 2 0 446.620 3.702 40 0 IHABRP COc1cc(C[NH+]2CCC([C@H]3C[C@@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)ccc1O ZINC000019587655 556823695 /nfs/dbraw/zinc/82/36/95/556823695.db2.gz GXDZFAJUVFBSHZ-DENIHFKCSA-N 2 0 441.547 3.711 40 0 IHABRP COc1cc(C[NH+]2CCC([C@@H]3C[C@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)ccc1O ZINC000019587657 569227151 /nfs/dbraw/zinc/22/71/51/569227151.db2.gz GXDZFAJUVFBSHZ-UGKGYDQZSA-N 2 0 441.547 3.711 40 0 IHABRP COc1ccc(NC(=O)[C@H]2C[C@H](C3CC[NH+](Cc4cccc(OC)c4)CC3)[N@H+](C)C2)cc1 ZINC000019587705 556823900 /nfs/dbraw/zinc/82/39/00/556823900.db2.gz FUEYDAISFXSBBV-SQJMNOBHSA-N 2 0 437.584 3.875 40 0 IHABRP COc1ccc(NC(=O)[C@@H]2C[C@H](C3CC[NH+](Cc4ccccc4OC)CC3)[N@H+](C)C2)cc1 ZINC000019587711 556824126 /nfs/dbraw/zinc/82/41/26/556824126.db2.gz CGGRSJSDHFWMTR-ZJSXRUAMSA-N 2 0 437.584 3.875 40 0 IHABRP OC1(COc2ccc(F)cc2)CC[NH+](Cc2ccc(OCC[NH+]3CCCC3)cc2)CC1 ZINC000585273002 557215510 /nfs/dbraw/zinc/21/55/10/557215510.db2.gz QDOUOWAKUMFIQM-UHFFFAOYSA-N 2 0 428.548 3.706 40 0 IHABRP c1cc2c(C[C@H]3COCC[N@@H+](Cc4ccccc4OCC[NH+]4CCCC4)C3)nccn2c1 ZINC000257256227 568691595 /nfs/dbraw/zinc/69/15/95/568691595.db2.gz KKNRHPSMESEIHN-JOCHJYFZSA-N 2 0 434.584 3.500 40 0 IHABRP COc1cc(C[NH+]2CCC([C@@H]3C[C@@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)ccc1O ZINC000019587652 569227222 /nfs/dbraw/zinc/22/72/22/569227222.db2.gz GXDZFAJUVFBSHZ-KNQAVFIVSA-N 2 0 441.547 3.711 40 0 IHABRP COc1cc(C[N@H+](C)C[C@@H](O)Cn2c(C)c(C)c3ccccc32)ccc1OCC[NH+](C)C ZINC000585270844 557150728 /nfs/dbraw/zinc/15/07/28/557150728.db2.gz BVEOJHOEHPYWJD-JOCHJYFZSA-N 2 0 439.600 3.700 40 0 IHABRP Cc1cc(C)cc(C[NH+]2CCC3(CC2)C[N@@H+](C)C[C@@H](C(=O)N(C)Cc2ccccc2)O3)c1 ZINC000306137907 568770247 /nfs/dbraw/zinc/77/02/47/568770247.db2.gz RJUUSEQRGUUJCT-VWLOTQADSA-N 2 0 435.612 3.627 40 0 IHABRP c1ccc(C[NH+]2CCC(N3CCN(C4CC[NH+](Cc5ccccc5)CC4)CC3)CC2)cc1 ZINC000097966158 568794876 /nfs/dbraw/zinc/79/48/76/568794876.db2.gz RAXBMXLFBMNBIP-UHFFFAOYSA-N 2 0 432.656 3.933 40 0 IHABRP COc1ccc(NC(=O)[C@H]2C[C@@H](C3CC[NH+](Cc4cccc(OC)c4)CC3)[N@H+](C)C2)cc1 ZINC000019587700 569227201 /nfs/dbraw/zinc/22/72/01/569227201.db2.gz FUEYDAISFXSBBV-OFVILXPXSA-N 2 0 437.584 3.875 40 0 IHABRP COc1ccc(NC(=O)[C@@H]2C[C@@H](C3CC[NH+](Cc4cccc(OC)c4)CC3)[N@H+](C)C2)cc1 ZINC000019587698 569227336 /nfs/dbraw/zinc/22/73/36/569227336.db2.gz FUEYDAISFXSBBV-BWKNWUBXSA-N 2 0 437.584 3.875 40 0 IHABRP Cc1ccc(Cl)c(OC[C@@]2(O)CCC[N@@H+](Cc3ccc(OCC[NH+](C)C)cc3)C2)c1 ZINC000585272713 557217170 /nfs/dbraw/zinc/21/71/70/557217170.db2.gz OBUYGUODFBZEJH-XMMPIXPASA-N 2 0 432.992 3.995 40 0 IHABRP COc1ccc(CCNC(=O)[C@H]2C[N@H+](C)C[C@@H]2c2cccc(C[NH+]3CCCCC3)c2)cc1 ZINC000257272553 556713876 /nfs/dbraw/zinc/71/38/76/556713876.db2.gz NCVVLVPLSQZEEH-FTJBHMTQSA-N 2 0 435.612 3.685 40 0 IHABRP COc1ccc(CCNC(=O)[C@H]2C[N@H+](C)C[C@@H]2c2ccc(C[NH2+]C3CCCC3)cc2)cc1 ZINC000585169186 557132427 /nfs/dbraw/zinc/13/24/27/557132427.db2.gz CZRLDURDFZEVIG-FTJBHMTQSA-N 2 0 435.612 3.732 40 0 IHABRP COc1cc(C[N@H+](C)C[C@@H](O)COc2ccccc2)ccc1OCC[NH+]1CCC(C)CC1 ZINC000585270651 568617122 /nfs/dbraw/zinc/61/71/22/568617122.db2.gz ALCNRXPWHDABGC-HSZRJFAPSA-N 2 0 442.600 3.678 40 0 IHABRP C[C@@H]1CCC[C@H](C)[N@H+]1C[C@@H](O)COc1ccc(OC[C@@H](O)C[NH+]2[C@@H](C)CCC[C@@H]2C)cc1 ZINC000011582541 569302591 /nfs/dbraw/zinc/30/25/91/569302591.db2.gz ODYINPFMZIJYIN-FMWSTDPOSA-N 2 0 448.648 3.692 40 0 IHABRP CCn1ncc(C[NH+]2CCC([C@H]3C[C@@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)c1C ZINC000019523931 556781341 /nfs/dbraw/zinc/78/13/41/556781341.db2.gz WASZKEBCFSFDHY-AUSIDOKSSA-N 2 0 427.568 3.522 40 0 IHABRP COc1ccc(CCNC(=O)[C@H]2C[N@H+](C)C[C@H]2c2cccc(C[NH+]3CCCCC3)c2)cc1 ZINC000257272555 556713714 /nfs/dbraw/zinc/71/37/14/556713714.db2.gz NCVVLVPLSQZEEH-UIOOFZCWSA-N 2 0 435.612 3.685 40 0 IHABRP O[C@]1(COc2ccccc2F)CCC[N@H+](Cc2cccc(OCCn3ccnc3)c2)CC1 ZINC000585272827 568618150 /nfs/dbraw/zinc/61/81/50/568618150.db2.gz OWIWONQJOZOAKE-RUZDIDTESA-N 2 0 439.531 3.897 40 0 IHABRP COc1ccc(C[NH+]2CCC([C@@H]3C[C@H](C(=O)Nc4ccc(OC)cc4)C[N@@H+]3C)CC2)cc1 ZINC000019587673 569227240 /nfs/dbraw/zinc/22/72/40/569227240.db2.gz LPNRMLKFLUZTBF-OFVILXPXSA-N 2 0 437.584 3.875 40 0 IHABRP C[NH+](C)C[C@H]1CCCC[C@H](C[NH+](C)C)C1OC(=O)C(O)(c1ccccc1)c1ccccc1 ZINC000001717445 555710794 /nfs/dbraw/zinc/71/07/94/555710794.db2.gz NHDUKTKAHCJFPJ-FGZHOGPDSA-N 2 0 438.612 3.764 40 0 IHABRP COc1ccc(CCNC(=O)[C@@H]2C[N@H+](C)C[C@@H]2c2cccc(C[NH+]3CCCCC3)c2)cc1 ZINC000257272552 556713883 /nfs/dbraw/zinc/71/38/83/556713883.db2.gz NCVVLVPLSQZEEH-CLJLJLNGSA-N 2 0 435.612 3.685 40 0 IHABRP CCN1CC[C@@]2(C[N@H+](Cc3cccnc3)CC23CC[NH+](Cc2ccc(C)s2)CC3)C1=O ZINC000096036467 557163391 /nfs/dbraw/zinc/16/33/91/557163391.db2.gz OLWNDFHGHPIQEE-RUZDIDTESA-N 2 0 438.641 3.788 40 0 IHABRP COc1cc(C[N@H+](C)C[C@H](O)COc2ccc(C)cc2C)ccc1OCCC[NH+](C)C ZINC000585270738 568617251 /nfs/dbraw/zinc/61/72/51/568617251.db2.gz APBKOJBRONAOSM-QFIPXVFZSA-N 2 0 430.589 3.514 40 0 IHABRP C[NH+](C)CCOc1ccc(C(=O)N2[C@@H](Cc3ccccc3)C[C@H]3[NH2+]CCCCC[C@@H]32)cc1 ZINC000257234676 568681360 /nfs/dbraw/zinc/68/13/60/568681360.db2.gz GUPQNEUIKRFJIU-DMDYGQEQSA-N 2 0 435.612 3.985 40 0 IHABRP CC[N@H+](CC(=O)Nc1c(C)n[nH]c1C)[C@@H]1CCOC2(CC[NH+](Cc3ccccc3)CC2)C1 ZINC000257234606 568681382 /nfs/dbraw/zinc/68/13/82/568681382.db2.gz GUIHMCZCRRALQT-JOCHJYFZSA-N 2 0 439.604 3.501 40 0 IHABRP CC[N@H+](CC(=O)Nc1c(C)n[nH]c1C)[C@H]1CCOC2(CC[NH+](Cc3ccccc3)CC2)C1 ZINC000257234607 568681387 /nfs/dbraw/zinc/68/13/87/568681387.db2.gz GUIHMCZCRRALQT-QFIPXVFZSA-N 2 0 439.604 3.501 40 0 IHABRP Cc1cccc(C[NH+]2CCC(N3C(=O)NC4(CC[NH+](Cc5ccccc5)CC4)C3=O)CC2)c1 ZINC000019699454 569327021 /nfs/dbraw/zinc/32/70/21/569327021.db2.gz ZVFYXZLOMZXEOX-UHFFFAOYSA-N 2 0 446.595 3.546 40 0 IHABRP CCn1ncc(C[NH+]2CCC([C@H]3C[C@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)c1C ZINC000019523933 556781322 /nfs/dbraw/zinc/78/13/22/556781322.db2.gz WASZKEBCFSFDHY-WMZHIEFXSA-N 2 0 427.568 3.522 40 0 IHABRP CCN1CC[C@]2(C[N@H+](Cc3cccnc3)CC23CC[NH+](Cc2ccc(C)s2)CC3)C1=O ZINC000096036466 557163571 /nfs/dbraw/zinc/16/35/71/557163571.db2.gz OLWNDFHGHPIQEE-VWLOTQADSA-N 2 0 438.641 3.788 40 0 IHABRP C[NH+]1CCN(c2ccc(NC(=O)[C@@H]3CCC[N@H+](Cc4ccccc4Cl)C3)cc2)CC1 ZINC000096627168 557203608 /nfs/dbraw/zinc/20/36/08/557203608.db2.gz FGPGKODDQSKTEO-HXUWFJFHSA-N 2 0 426.992 3.943 40 0 IHABRP C[C@H]1CCC[C@H](C)[NH+]1C[C@@H](O)COc1ccc(OC[C@H](O)C[NH+]2[C@@H](C)CCC[C@@H]2C)cc1 ZINC000101263547 557285553 /nfs/dbraw/zinc/28/55/53/557285553.db2.gz ODYINPFMZIJYIN-RXOWOHSCSA-N 2 0 448.648 3.692 40 0 IHABRP c1nn(CC[NH+]2CCCC2)c2c1C1(CC[NH+](Cc3ccccn3)CC1)Oc1ccccc1-2 ZINC000306135877 568769107 /nfs/dbraw/zinc/76/91/07/568769107.db2.gz PDPNBKJCZHCFMC-UHFFFAOYSA-N 2 0 429.568 3.925 40 0 IHABRP COc1cc(C[N@H+](C)C[C@H](O)Cn2c(C)c(C)c3ccccc32)ccc1OCC[NH+](C)C ZINC000585270851 557150642 /nfs/dbraw/zinc/15/06/42/557150642.db2.gz BVEOJHOEHPYWJD-QFIPXVFZSA-N 2 0 439.600 3.700 40 0 IHABRP COc1ccc(CCNC(=O)[C@@H]2C[N@H+](C)C[C@H]2c2ccc(C[NH2+]C3CCCC3)cc2)cc1 ZINC000585169187 557132447 /nfs/dbraw/zinc/13/24/47/557132447.db2.gz CZRLDURDFZEVIG-IZZNHLLZSA-N 2 0 435.612 3.732 40 0 IHABRP c1cc2c(C[C@@H]3COCC[N@@H+](Cc4ccccc4OCC[NH+]4CCCC4)C3)nccn2c1 ZINC000257256228 568691609 /nfs/dbraw/zinc/69/16/09/568691609.db2.gz KKNRHPSMESEIHN-QFIPXVFZSA-N 2 0 434.584 3.500 40 0 IHABRP C[C@@H]1CCC[C@@H](C)[NH+]1C[C@H](O)COc1ccc(OC[C@H](O)C[N@H+]2[C@H](C)CCC[C@@H]2C)cc1 ZINC000009082770 569293675 /nfs/dbraw/zinc/29/36/75/569293675.db2.gz ODYINPFMZIJYIN-WVYLNQBTSA-N 2 0 448.648 3.692 40 0 IHABRP COc1ccc(CCNC(=O)[C@@H]2C[N@H+](C)C[C@@H]2c2ccc(C[NH2+]C3CCCC3)cc2)cc1 ZINC000585169185 557132516 /nfs/dbraw/zinc/13/25/16/557132516.db2.gz CZRLDURDFZEVIG-CLJLJLNGSA-N 2 0 435.612 3.732 40 0 IHABRP C[C@@H]1CCC[C@H](C)[N@H+]1C[C@@H](O)COc1ccc(OC[C@H](O)C[NH+]2[C@@H](C)CCC[C@@H]2C)cc1 ZINC000101263551 557285548 /nfs/dbraw/zinc/28/55/48/557285548.db2.gz ODYINPFMZIJYIN-MRIDXKINSA-N 2 0 448.648 3.692 40 0 IHABRP Cc1cccc(Nc2cc(C)[nH+]c(C3CCN(C(=O)[C@H](C)C[NH+]4CCOCC4)CC3)c2)n1 ZINC000257292123 568707514 /nfs/dbraw/zinc/70/75/14/568707514.db2.gz QKCRUUDQUWXDCI-GOSISDBHSA-N 2 0 437.588 3.511 40 0 IHABRP CC(=O)NC1(c2ccccc2F)CC[NH+](Cc2cn(CC[NH+](C)C)c3ccccc23)CC1 ZINC000019021169 556693992 /nfs/dbraw/zinc/69/39/92/556693992.db2.gz ITGFKRYABVMYQM-UHFFFAOYSA-N 2 0 436.575 3.969 40 0 IHABRP CCn1ncc(C[NH+]2CCC([C@@H]3C[C@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)c1C ZINC000019523932 556781331 /nfs/dbraw/zinc/78/13/31/556781331.db2.gz WASZKEBCFSFDHY-CVDCTZTESA-N 2 0 427.568 3.522 40 0 IHABRP O[C@@]1(COc2ccccc2F)CCC[N@H+](Cc2cccc(OCCn3ccnc3)c2)CC1 ZINC000585272830 568617869 /nfs/dbraw/zinc/61/78/69/568617869.db2.gz OWIWONQJOZOAKE-VWLOTQADSA-N 2 0 439.531 3.897 40 0 IHABRP CN(CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCCC[C@H]3[NH2+][C@@H]2Cc1ccccc1)Cc1cccnc1 ZINC000257263244 568694750 /nfs/dbraw/zinc/69/47/50/568694750.db2.gz LOZYXKSWDMUTMJ-AMVJKZIMSA-N 2 0 432.612 3.646 40 0 IHABRP C[C@@H]1CCC[C@@H](C)[NH+]1C[C@@H](O)COc1ccc(OC[C@@H](O)C[NH+]2[C@@H](C)CCC[C@@H]2C)cc1 ZINC000013452322 569217296 /nfs/dbraw/zinc/21/72/96/569217296.db2.gz ODYINPFMZIJYIN-STZFLSNASA-N 2 0 448.648 3.692 40 0 IHABRP CNC(=[NH2+])c1ccc(NC(=[NH2+])c2cccc(C(=[NH2+])Nc3ccc(C(=[NH2+])NC)cc3)c2)cc1 ZINC000008626476 556193594 /nfs/dbraw/zinc/19/35/94/556193594.db2.gz VTGCXWBEYAILBI-UHFFFAOYSA-N 4 0 426.528 3.651 40 0 IHABRP COc1ccc(CCNC(=O)[C@H]2C[N@H+](C)C[C@H]2c2ccc(C[NH2+]C3CCCC3)cc2)cc1 ZINC000585169188 557132470 /nfs/dbraw/zinc/13/24/70/557132470.db2.gz CZRLDURDFZEVIG-UIOOFZCWSA-N 2 0 435.612 3.732 40 0 IHABRP C[n+]1cc(NC(=O)c2cccc(C(=O)Nc3cc4ccccc4[n+](C)c3)n2)cc2ccccc21 ZINC000003986163 562940385 /nfs/dbraw/zinc/94/03/85/562940385.db2.gz KPOOEJJPTYXNTN-UHFFFAOYSA-P 2 0 449.514 3.542 40 0 IHABRP C[NH+](C)CC1(c2cccc(Nc3ncc(-c4ccccc4)s3)n2)CC[NH+](CCO)CC1 ZINC000143115349 569538295 /nfs/dbraw/zinc/53/82/95/569538295.db2.gz DDQQLCAQDUBWRU-UHFFFAOYSA-N 2 0 437.613 3.836 40 0 IHABRP O=C1CCCC[C@]2(C[N@H+](CC3CC[NH+](Cc4ccccc4)CC3)C[C@H]2c2ccccn2)N1 ZINC000019371828 556748779 /nfs/dbraw/zinc/74/87/79/556748779.db2.gz GHDFZAWKKGCZHD-RPLLCQBOSA-N 2 0 432.612 3.822 40 0 IHABRP OC1(COc2ccccc2F)CC[NH+](Cc2ccc(OCC[NH+]3CCCC3)cc2)CC1 ZINC000585274187 557218475 /nfs/dbraw/zinc/21/84/75/557218475.db2.gz XHWQTGVEIVWYCP-UHFFFAOYSA-N 2 0 428.548 3.706 40 0 IHABRP Cc1cc(C)cc(C[NH+]2CCC3(CC2)C[N@@H+](C)C[C@H](C(=O)N(C)Cc2ccccc2)O3)c1 ZINC000306137906 568770090 /nfs/dbraw/zinc/77/00/90/568770090.db2.gz RJUUSEQRGUUJCT-RUZDIDTESA-N 2 0 435.612 3.627 40 0 IHABRP COc1ccc(C[NH+]2CCC([C@H]3C[C@@H](C(=O)Nc4ccc(OC)cc4)C[N@@H+]3C)CC2)cc1 ZINC000019587671 556823558 /nfs/dbraw/zinc/82/35/58/556823558.db2.gz LPNRMLKFLUZTBF-PXDATVDWSA-N 2 0 437.584 3.875 40 0 IHABRP C[C@H]1CCC[C@H](C)[NH+]1C[C@@H](O)COc1ccc(OC[C@@H](O)C[NH+]2[C@@H](C)CCC[C@@H]2C)cc1 ZINC000011582542 569217254 /nfs/dbraw/zinc/21/72/54/569217254.db2.gz ODYINPFMZIJYIN-FOZARLDVSA-N 2 0 448.648 3.692 40 0 IHABRP COc1cc(C[N@H+](C)C[C@H](O)COC2CCCCC2)ccc1OCC[NH+]1CCC(C)CC1 ZINC000585272045 557216749 /nfs/dbraw/zinc/21/67/49/557216749.db2.gz FDHKPGIUVFSCJB-QHCPKHFHSA-N 2 0 448.648 3.948 40 0 IHABRP Cc1ccc(Cl)c(OC[C@]2(O)CCC[N@@H+](Cc3ccc(OCC[NH+](C)C)cc3)C2)c1 ZINC000585272708 557217309 /nfs/dbraw/zinc/21/73/09/557217309.db2.gz OBUYGUODFBZEJH-DEOSSOPVSA-N 2 0 432.992 3.995 40 0 IHABRP CCOc1ccccc1OC[C@@H](O)C[N@H+](C)Cc1cccc(OCC[NH+]2CCCCC2)c1 ZINC000585270648 568617163 /nfs/dbraw/zinc/61/71/63/568617163.db2.gz AKURVLJRGGRXEI-QHCPKHFHSA-N 2 0 442.600 3.822 40 0 IHABRP CN(Cc1ccccc1)C(=O)[C@H]1C[N@H+](C)CC2(CC[NH+](Cc3cccc(Cl)c3)CC2)O1 ZINC000306123087 568762518 /nfs/dbraw/zinc/76/25/18/568762518.db2.gz AEEXCRTZDNHSEV-HSZRJFAPSA-N 2 0 442.003 3.664 40 0 IHABRP Cc1ccccc1C[NH+]1CCC(N2C(=O)NC3(CC[NH+](Cc4ccccc4)CC3)C2=O)CC1 ZINC000019699438 569230624 /nfs/dbraw/zinc/23/06/24/569230624.db2.gz NPBFNWTWVWBLDF-UHFFFAOYSA-N 2 0 446.595 3.546 40 0 IHABRP CCN1CC[C@]2(C[N@H+](Cc3cccnc3)CC23CC[NH+](Cc2ccc(F)cc2)CC3)C1=O ZINC000096036468 557163547 /nfs/dbraw/zinc/16/35/47/557163547.db2.gz QHOWOTDPGYPFQG-SANMLTNESA-N 2 0 436.575 3.557 40 0 IHABRP COc1cc(C[N@H+](C)C[C@@H](O)COc2ccc(C)cc2C)ccc1OCCC[NH+](C)C ZINC000585270710 568617204 /nfs/dbraw/zinc/61/72/04/568617204.db2.gz APBKOJBRONAOSM-JOCHJYFZSA-N 2 0 430.589 3.514 40 0 IHABRP COc1cc(C[N@H+](C)C[C@H](O)COc2ccccc2)ccc1OCC[NH+]1CCC(C)CC1 ZINC000585270657 568617348 /nfs/dbraw/zinc/61/73/48/568617348.db2.gz ALCNRXPWHDABGC-QHCPKHFHSA-N 2 0 442.600 3.678 40 0 IHABRP COc1ccc(C[NH+]2CCC([C@@H]3C[C@@H](C(=O)Nc4ccc(OC)cc4)C[N@@H+]3C)CC2)cc1 ZINC000019587669 569227328 /nfs/dbraw/zinc/22/73/28/569227328.db2.gz LPNRMLKFLUZTBF-BWKNWUBXSA-N 2 0 437.584 3.875 40 0 IHABRP CC(C)C[C@@H]1[NH2+][C@H](C(=O)NCc2ccco2)Cc2cn(Cc3nccn3C)c3cccc1c23 ZINC000049171762 291365279 /nfs/dbraw/zinc/36/52/79/291365279.db2.gz JCPMTRDJHCGCDN-VXKWHMMOSA-N 2 0 445.567 3.934 40 0 biogenic,in-vitro IHABRP COc1ccc(C[NH+]2CCC([C@H]3C[C@H](C(=O)Nc4ccc(OC)cc4)C[N@@H+]3C)CC2)cc1 ZINC000019587675 556823951 /nfs/dbraw/zinc/82/39/51/556823951.db2.gz LPNRMLKFLUZTBF-SQJMNOBHSA-N 2 0 437.584 3.875 40 0 IHABRP CCN1CC[C@@]2(C[N@H+](Cc3cccnc3)CC23CC[NH+](Cc2ccc(F)cc2)CC3)C1=O ZINC000096036469 557163344 /nfs/dbraw/zinc/16/33/44/557163344.db2.gz QHOWOTDPGYPFQG-AREMUKBSSA-N 2 0 436.575 3.557 40 0 IHABRP COc1ccc(CCNC(=O)[C@@H]2C[N@H+](C)C[C@H]2c2cccc(C[NH2+]C3CCCC3)c2)cc1 ZINC000585262566 557202268 /nfs/dbraw/zinc/20/22/68/557202268.db2.gz SYYHQKQUDAAKHR-IZZNHLLZSA-N 2 0 435.612 3.732 40 0 IHABRP COc1ccc(NC(=O)[C@H]2C[C@@H](C3CC[NH+](Cc4ccccc4OC)CC3)[N@H+](C)C2)cc1 ZINC000019587709 569227364 /nfs/dbraw/zinc/22/73/64/569227364.db2.gz CGGRSJSDHFWMTR-URXFXBBRSA-N 2 0 437.584 3.875 40 0 IHABRP COc1cc(C[NH+]2CCC([C@H]3C[C@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)ccc1O ZINC000019587659 556823547 /nfs/dbraw/zinc/82/35/47/556823547.db2.gz GXDZFAJUVFBSHZ-SIKLNZKXSA-N 2 0 441.547 3.711 40 0 IHABRP COc1ccc(CCNC(=O)[C@H]2C[N@H+](C)C[C@H]2c2cccc(C[NH2+]C3CCCC3)c2)cc1 ZINC000585262567 557202302 /nfs/dbraw/zinc/20/23/02/557202302.db2.gz SYYHQKQUDAAKHR-UIOOFZCWSA-N 2 0 435.612 3.732 40 0 IHABRP CO[C@@]1(COc2cccc(Cl)c2)COCC[N@H+](Cc2ccc(OCC[NH+](C)C)cc2)C1 ZINC000585271725 557216307 /nfs/dbraw/zinc/21/63/07/557216307.db2.gz JKVXVIZZUOYQRK-XMMPIXPASA-N 2 0 448.991 3.577 40 0 IHABRP OC1(COc2ccccc2F)CC[NH+](Cc2cccc(OCC[NH+]3CCCC3)c2)CC1 ZINC000585278999 557219771 /nfs/dbraw/zinc/21/97/71/557219771.db2.gz BLPSQXFISMQEBH-UHFFFAOYSA-N 2 0 428.548 3.706 40 0 IHABRP CC(C)[NH+]1CCC(C(=O)NC[C@@]2(c3ccccc3)CC[C@H](O)[C@@H]([NH+]3CCCC3)CC2)CC1 ZINC000257318353 568719109 /nfs/dbraw/zinc/71/91/09/568719109.db2.gz VNNSTDHLZDMGQF-KLJDGLGGSA-N 2 0 441.660 3.560 40 0 IHABRP COc1ccc(NC(=O)[C@@H]2C[C@@H](C3CC[NH+](Cc4ccccc4OC)CC3)[N@H+](C)C2)cc1 ZINC000019587707 569227193 /nfs/dbraw/zinc/22/71/93/569227193.db2.gz CGGRSJSDHFWMTR-QPPBQGQZSA-N 2 0 437.584 3.875 40 0 IHABRP COc1ccc(CCNC(=O)[C@@H]2C[N@H+](C)C[C@H]2c2cccc(C[NH+]3CCCCC3)c2)cc1 ZINC000257272554 556713655 /nfs/dbraw/zinc/71/36/55/556713655.db2.gz NCVVLVPLSQZEEH-IZZNHLLZSA-N 2 0 435.612 3.685 40 0 IHABRP c1ccc2c(c1)C[N@@H+](Cc1ccc3c(c1)OCO3)CC21CCN(CC[NH+]2CCCC2)CC1 ZINC000096242489 557186611 /nfs/dbraw/zinc/18/66/11/557186611.db2.gz QHKGUQDYXZXFAT-UHFFFAOYSA-N 2 0 433.596 3.861 40 0 IHABRP Cc1ccc(Cl)c(OCC2(O)CC[NH+](Cc3ccc(OCC[NH+](C)C)cc3)CC2)c1 ZINC000585273535 557215867 /nfs/dbraw/zinc/21/58/67/557215867.db2.gz SHZOSXNBNFAQKK-UHFFFAOYSA-N 2 0 432.992 3.995 40 0 IHABRP CCn1cc(C[NH+]2CCC3(CC2)Oc2ccccc2-c2c3cnn2CC[NH+]2CCCC2)cn1 ZINC000306130530 568766116 /nfs/dbraw/zinc/76/61/16/568766116.db2.gz JIXSLUZIZKDPQR-UHFFFAOYSA-N 2 0 446.599 3.746 40 0 IHABRP O=C(c1ccccc1CN1CCOCC1)N1CCC[C@H](Cc2cccn3ccnc23)CC1 ZINC000257277950 568700994 /nfs/dbraw/zinc/70/09/94/568700994.db2.gz OADFBQYJVMFBPK-NRFANRHFSA-N 2 0 432.568 3.652 40 0 IHABRP c1nn(CC[NH+]2CCCC2)c2c1C1(CC[NH+](Cc3cccnc3)CC1)Oc1ccccc1-2 ZINC000306132798 568767431 /nfs/dbraw/zinc/76/74/31/568767431.db2.gz LSIOUFKOGZZFIT-UHFFFAOYSA-N 2 0 429.568 3.925 40 0 IHABRP CCn1ncc(C[NH+]2CCC([C@@H]3C[C@@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)c1C ZINC000019523930 556781240 /nfs/dbraw/zinc/78/12/40/556781240.db2.gz WASZKEBCFSFDHY-XXBNENTESA-N 2 0 427.568 3.522 40 0 IHABRP COc1ccc(NC(=O)[C@@H]2C[C@H](C3CC[NH+](Cc4cccc(OC)c4)CC3)[N@H+](C)C2)cc1 ZINC000019587702 556823928 /nfs/dbraw/zinc/82/39/28/556823928.db2.gz FUEYDAISFXSBBV-PXDATVDWSA-N 2 0 437.584 3.875 40 0 IHABRP COc1ccc(NC(=O)[C@H]2C[C@H](C3CC[NH+](Cc4ccccc4OC)CC3)[N@H+](C)C2)cc1 ZINC000019587713 556824155 /nfs/dbraw/zinc/82/41/55/556824155.db2.gz CGGRSJSDHFWMTR-XUZZJYLKSA-N 2 0 437.584 3.875 40 0 IHABRP COc1cc(C[N@H+](C)C[C@@H](O)COC2CCCCC2)ccc1OCC[NH+]1CCC(C)CC1 ZINC000585272034 557216669 /nfs/dbraw/zinc/21/66/69/557216669.db2.gz FDHKPGIUVFSCJB-HSZRJFAPSA-N 2 0 448.648 3.948 40 0 IHABRP CNC(=[NH2+])c1ccc(NC(=[NH2+])c2ccc(C(=[NH2+])Nc3ccc(C(=[NH2+])NC)cc3)cc2)cc1 ZINC000004214810 555976753 /nfs/dbraw/zinc/97/67/53/555976753.db2.gz VQQQRERMPYGZGF-UHFFFAOYSA-N 4 0 426.528 3.651 40 0 IHABRP CO[C@]1(COc2cccc(Cl)c2)COCC[N@H+](Cc2ccc(OCC[NH+](C)C)cc2)C1 ZINC000585271723 557216142 /nfs/dbraw/zinc/21/61/42/557216142.db2.gz JKVXVIZZUOYQRK-DEOSSOPVSA-N 2 0 448.991 3.577 40 0 IHABRP c1cc2ccc(C[C@@H]3COCC[N@@H+](Cc4ccccc4OCC[NH+]4CCCC4)C3)nc2[nH]1 ZINC000257316731 568718313 /nfs/dbraw/zinc/71/83/13/568718313.db2.gz VGSQWRDNADCGHF-NRFANRHFSA-N 2 0 434.584 3.729 40 0 IHABRP c1cc2ccc(C[C@H]3COCC[N@@H+](Cc4ccccc4OCC[NH+]4CCCC4)C3)nc2[nH]1 ZINC000257316732 568718529 /nfs/dbraw/zinc/71/85/29/568718529.db2.gz VGSQWRDNADCGHF-OAQYLSRUSA-N 2 0 434.584 3.729 40 0 IHABRP