smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(CC[NH+]2CCC(C[N@H+](C)Cc3nc(-c4cccs4)oc3C)CC2)cc1 ZINC000012454850 523949783 /nfs/dbraw/zinc/94/97/83/523949783.db2.gz BOOQATCESWTTKY-UHFFFAOYSA-N 2 0 439.625 5.107 50 0 IKAARP COCC[NH+]1CCC(C[N@H+](Cc2ccncc2)Cc2ccc(-c3ccc(C)o3)cc2)CC1 ZINC000011668229 556346556 /nfs/dbraw/zinc/34/65/56/556346556.db2.gz SALFITNXXRVIAE-UHFFFAOYSA-N 2 0 433.596 5.011 50 0 IKAARP COc1ccc(CC[NH+]2CCC(C[N@H+](C)Cc3ccc([C@@H]4CCCCO4)s3)CC2)cc1 ZINC000015080349 556500667 /nfs/dbraw/zinc/50/06/67/556500667.db2.gz SUOBSGVLCVKZDU-VWLOTQADSA-N 2 0 442.669 5.385 50 0 IKAARP Cc1cc(Nc2ccc3[nH+]c(C)cc(N)c3c2)nc(Nc2ccc3[nH+]c(C)cc(N)c3c2)n1 ZINC000036643620 556599260 /nfs/dbraw/zinc/59/92/60/556599260.db2.gz CNRRJWSSDCTLTQ-UHFFFAOYSA-N 2 0 436.523 5.150 50 0 IKAARP COc1cccc2c1OCC(C[N@@H+](Cc1cccnc1)CC1CC[NH+](C3CCCC3)CC1)=C2 ZINC000055244469 556738526 /nfs/dbraw/zinc/73/85/26/556738526.db2.gz QCABZONRJQLWBW-UHFFFAOYSA-N 2 0 447.623 5.023 50 0 IKAARP c1sc(-c2ccc(-c3scc(-c4ccccc4)[s+]3)cc2)[s+]c1-c1ccccc1 ZINC000025784143 557226507 /nfs/dbraw/zinc/22/65/07/557226507.db2.gz BBICVCHBXYLJIP-UHFFFAOYSA-N 2 0 432.660 9.163 50 0 IKAARP CCC[NH+]1CCC([NH2+]C[C@@H](c2c[nH]c3ccccc32)c2ccc(OCC)c(OC)c2)CC1 ZINC000023907692 557379165 /nfs/dbraw/zinc/37/91/65/557379165.db2.gz DAVPHXFNNZNKLC-HSZRJFAPSA-N 2 0 435.612 5.171 50 0 IKAARP CC1(C)C=C(c2cc(Br)c(C3=CC(C)(C)[NH2+]C(C)(C)C3)s2)CC(C)(C)[NH2+]1 ZINC000000752004 562919075 /nfs/dbraw/zinc/91/90/75/562919075.db2.gz POOCWJBLXSCRRR-UHFFFAOYSA-N 2 0 437.491 6.378 50 0 IKAARP C[C@@H]([NH2+]Cc1ccccc1-c1ccc(C[NH+]2CCCC2)cc1)C(=O)Nc1ccc(Cl)cn1 ZINC000025501160 568661489 /nfs/dbraw/zinc/66/14/89/568661489.db2.gz YCAFDTUMLQAHHE-LJQANCHMSA-N 2 0 448.998 5.115 50 0 IKAARP COc1ccc(C[N@H+]2C[C@@H](c3cccc(C(F)(F)F)c3)[C@@H](C[NH+]3CCCCC3)C2)cc1 ZINC000034723294 568824309 /nfs/dbraw/zinc/82/43/09/568824309.db2.gz YYCBLFJRKNEGLY-URXFXBBRSA-N 2 0 432.530 5.416 50 0 IKAARP COc1ccc(C[N@@H+]2C[C@@H](C[NH+]3CCCCC3)[C@@H](c3cccc(C(F)(F)F)c3)C2)cc1 ZINC000169679899 568991292 /nfs/dbraw/zinc/99/12/92/568991292.db2.gz YYCBLFJRKNEGLY-ZJSXRUAMSA-N 2 0 432.530 5.416 50 0 IKAARP CCCCc1c(C)c(/C=C2/C=CC=[NH+]2)[nH]c1Cc1[nH]c(/C=C2/C=CC=[NH+]2)c(C)c1CCCC ZINC000017147350 569174744 /nfs/dbraw/zinc/17/47/44/569174744.db2.gz WADRYXOXEFSQIG-JUKYZOBSSA-N 2 0 440.635 7.199 50 0 IKAARP Cc1ccccc1-c1ncc(C[N@H+](C[C@@H]2CCCO2)CC2CC[NH+](C3CCCC3)CC2)cn1 ZINC000012301422 525013912 /nfs/dbraw/zinc/01/39/12/525013912.db2.gz FQSYAOGNKJLHRU-SANMLTNESA-N 2 0 448.655 5.088 50 0 IKAARP Cc1oc(-c2cccs2)nc1C[N@H+](C)CC1CC[NH+](CCc2cccc(F)c2)CC1 ZINC000011817036 556359497 /nfs/dbraw/zinc/35/94/97/556359497.db2.gz VZPYMAANXRKUPN-UHFFFAOYSA-N 2 0 427.589 5.237 50 0 IKAARP O=C(c1cc2ccccc2o1)N(CC[NH+]1CCCCC1)C[C@@H]1CCC[N@@H+](C2CCCC2)C1 ZINC000011874619 556370700 /nfs/dbraw/zinc/37/07/00/556370700.db2.gz YAUWEXCOWZTTHC-JOCHJYFZSA-N 2 0 437.628 5.016 50 0 IKAARP COCc1ccc(C[N@@H+](Cc2cccnc2)CC2CC[NH+](Cc3ccccc3C)CC2)o1 ZINC000015064657 556492146 /nfs/dbraw/zinc/49/21/46/556492146.db2.gz KHWCPFRJHXLOJH-UHFFFAOYSA-N 2 0 433.596 5.044 50 0 IKAARP c1cc(C[PH+](C2CCCC2)C2CCCC2)cc(C[PH+](C2CCCC2)C2CCCC2)c1 ZINC000071250994 556879390 /nfs/dbraw/zinc/87/93/90/556879390.db2.gz OKNPJNSTEUHTOU-UHFFFAOYSA-N 2 0 442.608 9.421 50 0 IKAARP C[N@@H+](Cc1ccccc1)C[C@@H](O)COc1ccc(C[NH2+]Cc2cccc3ccccc32)cc1 ZINC000011879853 569262979 /nfs/dbraw/zinc/26/29/79/569262979.db2.gz BXRIFQNGYZVUDX-HHHXNRCGSA-N 2 0 440.587 5.001 50 0 IKAARP COc1cccc(C[N@@H+]2C[C@@H](C[NH+]3CCCCC3)[C@@H](c3cccc(C(F)(F)F)c3)C2)c1 ZINC000227049319 569431395 /nfs/dbraw/zinc/43/13/95/569431395.db2.gz OZQKILQMNRJXOJ-ZJSXRUAMSA-N 2 0 432.530 5.416 50 0 IKAARP COc1cccc(C[N@@H+]2C[C@H](C[NH+]3CCCCC3)[C@@H](c3cccc(C(F)(F)F)c3)C2)c1 ZINC000227049329 569431429 /nfs/dbraw/zinc/43/14/29/569431429.db2.gz OZQKILQMNRJXOJ-XUZZJYLKSA-N 2 0 432.530 5.416 50 0 IKAARP COCC[N@H+](Cc1ccccn1)[C@@H](Cc1ccccc1)C1CC[NH+](Cc2ccsc2)CC1 ZINC000039356756 569481505 /nfs/dbraw/zinc/48/15/05/569481505.db2.gz XXMOWKPVSMMORK-MHZLTWQESA-N 2 0 449.664 5.115 50 0 IKAARP Cc1oc(-c2cccs2)nc1C[N@H+](C[C@@H]1CCCO1)CC1CC[NH+](C2CCCC2)CC1 ZINC000012468578 526747464 /nfs/dbraw/zinc/74/74/64/526747464.db2.gz WWTVSSQQSUGILN-QFIPXVFZSA-N 2 0 443.657 5.347 50 0 IKAARP COc1cccc(C[N@@H+]2C[C@@H](C[NH+]3CCCCC3)[C@H](c3cccc(C(F)(F)F)c3)C2)c1 ZINC000034723346 555862074 /nfs/dbraw/zinc/86/20/74/555862074.db2.gz OZQKILQMNRJXOJ-QPPBQGQZSA-N 2 0 432.530 5.416 50 0 IKAARP Fc1ccc2nc(C[N@@H+](Cc3cccnc3)CC3CC[NH+](C4CCCC4)CC3)ccc2c1 ZINC000067674693 556845970 /nfs/dbraw/zinc/84/59/70/556845970.db2.gz UIBKUHKDEXWYSQ-UHFFFAOYSA-N 2 0 432.587 5.426 50 0 IKAARP CCC([PH+](C1CCCCC1)C1CCCCC1)[PH+](C1CCCCC1)C1CCCCC1 ZINC000079320319 557013232 /nfs/dbraw/zinc/01/32/32/557013232.db2.gz DVXUJVALMRNPFK-UHFFFAOYSA-N 2 0 436.645 10.017 50 0 IKAARP c1[nH]nc(C2CCCCC2)c1C[N@H+](C[C@H]1CCCO1)CC1CC[NH+](C2CCCC2)CC1 ZINC000023129407 557066279 /nfs/dbraw/zinc/06/62/79/557066279.db2.gz ZWGXOFDWUQODCY-RUZDIDTESA-N 2 0 428.665 5.093 50 0 IKAARP c1nc(-c2ccccc2)sc1C[N@H+](Cc1cccnc1)CC1CC[NH+](C2CCCC2)CC1 ZINC000023366475 557087865 /nfs/dbraw/zinc/08/78/65/557087865.db2.gz NQOQAZWAJQWBSU-UHFFFAOYSA-N 2 0 446.664 5.862 50 0 IKAARP C[C@H]([NH2+]Cc1ccccc1-c1ccc(C[NH+]2CCCC2)cc1)C(=O)Nc1ccc(Cl)cn1 ZINC000025501164 568661598 /nfs/dbraw/zinc/66/15/98/568661598.db2.gz YCAFDTUMLQAHHE-IBGZPJMESA-N 2 0 448.998 5.115 50 0 IKAARP COc1ccc(C[N@@H+]2C[C@H](C[NH+]3CCCCC3)[C@@H](c3cccc(C(F)(F)F)c3)C2)cc1 ZINC000169679900 568991301 /nfs/dbraw/zinc/99/13/01/568991301.db2.gz YYCBLFJRKNEGLY-XUZZJYLKSA-N 2 0 432.530 5.416 50 0 IKAARP C[N@@H+](Cc1ccccc1)C[C@H](O)COc1ccc(C[NH2+]Cc2cccc3ccccc32)cc1 ZINC000011879854 569262973 /nfs/dbraw/zinc/26/29/73/569262973.db2.gz BXRIFQNGYZVUDX-MHZLTWQESA-N 2 0 440.587 5.001 50 0 IKAARP CCc1c(C)c(/C=C2\[NH+]=CC(C)=C2C)[nH]c1CC1=[NH+]/C(=C\c2[nH]cc(C)c2C)C(C)=C1CC ZINC000019702939 569327273 /nfs/dbraw/zinc/32/72/73/569327273.db2.gz VCCDVRGBLNUALZ-PJAANXPGSA-N 2 0 440.635 7.357 50 0 biogenic IKAARP C[C@@H]([NH2+]Cc1ccccc1C[NH+]1CCCCC1)C(=O)Nc1ccccc1-c1ccccc1 ZINC000008734785 569472613 /nfs/dbraw/zinc/47/26/13/569472613.db2.gz XAZOUULJMXZULF-JOCHJYFZSA-N 2 0 427.592 5.456 50 0 IKAARP COc1ccc(CC[N@@H+](Cc2nc(-c3ccccc3)cs2)CC2CC[NH+](C)CC2)cc1 ZINC000012387478 523941760 /nfs/dbraw/zinc/94/17/60/523941760.db2.gz ZHMMMHKIQDPABQ-UHFFFAOYSA-N 2 0 435.637 5.205 50 0 IKAARP COc1ccccc1C[NH+]1CCC(C[N@@H+](Cc2ccc(NC(C)=O)cc2)CC(C)C)CC1 ZINC000012585563 524450106 /nfs/dbraw/zinc/45/01/06/524450106.db2.gz YTSLJPXCQKVTAL-UHFFFAOYSA-N 2 0 437.628 5.024 50 0 IKAARP Fc1ccc2nc(C[N@H+](C[C@H]3CCCO3)CC3CC[NH+](C4CCCC4)CC3)ccc2c1 ZINC000012440392 526377336 /nfs/dbraw/zinc/37/73/36/526377336.db2.gz CHGHPAJEQXNJBF-RUZDIDTESA-N 2 0 425.592 5.010 50 0 IKAARP Cc1cc[n+](CCCCCCCCCC[n+]2ccc(C)c3ccccc32)c2ccccc12 ZINC000003122984 555889339 /nfs/dbraw/zinc/88/93/39/555889339.db2.gz IRBYZNYPPLXOPE-UHFFFAOYSA-N 2 0 426.648 7.006 50 0 IKAARP O=C(c1cc2ccccc2o1)N(CC[NH+]1CCCCC1)C[C@H]1CCC[N@@H+](C2CCCC2)C1 ZINC000011874620 556370718 /nfs/dbraw/zinc/37/07/18/556370718.db2.gz YAUWEXCOWZTTHC-QFIPXVFZSA-N 2 0 437.628 5.016 50 0 IKAARP COc1ccc2[nH]c(C[N@@H+](Cc3cccnc3)CC3CC[NH+](C4CCCC4)CC3)c(C)c2c1 ZINC000055054765 556733049 /nfs/dbraw/zinc/73/30/49/556733049.db2.gz OQLIWICBGFESLZ-UHFFFAOYSA-N 2 0 446.639 5.537 50 0 IKAARP CC(=O)Nc1ccc(C[N@H+](C)C[C@H]2CCC[NH+](CCc3cccc(C(F)(F)F)c3)C2)cc1 ZINC000055166252 556736393 /nfs/dbraw/zinc/73/63/93/556736393.db2.gz GNEYUFAQVQXLDT-JOCHJYFZSA-N 2 0 447.545 5.050 50 0 IKAARP CCn1nc(C)c(C[N@@H+](Cc2cccnc2)CC2CC[NH+](Cc3ccccc3C)CC2)c1C ZINC000055242549 556738657 /nfs/dbraw/zinc/73/86/57/556738657.db2.gz HLTGPZYGCXKWPE-UHFFFAOYSA-N 2 0 445.655 5.138 50 0 IKAARP c1[nH]nc(C2CCCCC2)c1C[N@H+](C[C@@H]1CCCO1)CC1CC[NH+](C2CCCC2)CC1 ZINC000023129406 557066213 /nfs/dbraw/zinc/06/62/13/557066213.db2.gz ZWGXOFDWUQODCY-VWLOTQADSA-N 2 0 428.665 5.093 50 0 IKAARP CC(C)[NH2+]C[C@@H](O)COc1ccccc1[C@H](C)[NH2+]CCC(c1ccccc1)c1ccccc1 ZINC000025572662 557215024 /nfs/dbraw/zinc/21/50/24/557215024.db2.gz GROTYYBFINPTFV-JYFHCDHNSA-N 2 0 446.635 5.297 50 0 IKAARP C[N@@H+](Cc1ccccc1)C[C@@H](O)COc1ccc(C[NH2+]Cc2cc3ccccc3s2)cc1 ZINC000015072079 563017569 /nfs/dbraw/zinc/01/75/69/563017569.db2.gz OBMURPAMIDXUAI-XMMPIXPASA-N 2 0 446.616 5.063 50 0 IKAARP CCc1c(C)c(/C=C2\[NH+]=CC(C)=C2C)[nH]c1Cc1[nH]c(/C=C2\[NH+]=CC(C)=C2C)c(C)c1CC ZINC000017146860 569174721 /nfs/dbraw/zinc/17/47/21/569174721.db2.gz SSWSAFAYPXUVEG-DYMUKZBDSA-N 2 0 440.635 7.199 50 0 IKAARP COCC[N@H+](Cc1ccccn1)[C@H](Cc1ccccc1)C1CC[NH+](Cc2ccsc2)CC1 ZINC000039356757 569481516 /nfs/dbraw/zinc/48/15/16/569481516.db2.gz XXMOWKPVSMMORK-HHHXNRCGSA-N 2 0 449.664 5.115 50 0 IKAARP CC(=O)c1cc(C[N@H+](C[C@H]2CCCO2)CC2CC[NH+](Cc3ccccc3C)CC2)cs1 ZINC000012583045 518276412 /nfs/dbraw/zinc/27/64/12/518276412.db2.gz IAPZJIILFPEKBP-RUZDIDTESA-N 2 0 440.653 5.152 50 0 IKAARP C[N@@H+](Cc1ccc([C@@H]2CCCCO2)s1)CC1CC[NH+](CCc2ccc(F)cc2)CC1 ZINC000012209516 523271508 /nfs/dbraw/zinc/27/15/08/523271508.db2.gz XXVNSGNFQCXDDN-DEOSSOPVSA-N 2 0 430.633 5.515 50 0 IKAARP Cc1ccccc1-c1ncc(C[N@H+](C[C@H]2CCCO2)CC2CC[NH+](C3CCCC3)CC2)cn1 ZINC000012301424 525012467 /nfs/dbraw/zinc/01/24/67/525012467.db2.gz FQSYAOGNKJLHRU-AREMUKBSSA-N 2 0 448.655 5.088 50 0 IKAARP Cc1oc(-c2cccs2)nc1C[N@H+](C[C@H]1CCCO1)CC1CC[NH+](C2CCCC2)CC1 ZINC000012468583 526747621 /nfs/dbraw/zinc/74/76/21/526747621.db2.gz WWTVSSQQSUGILN-JOCHJYFZSA-N 2 0 443.657 5.347 50 0 IKAARP CC(C)[NH+](CC[C@@](CC[NH+]1CCCCC1)(C(N)=O)c1ccc(C(C)(C)C)cc1)C(C)C ZINC000040620290 556645011 /nfs/dbraw/zinc/64/50/11/556645011.db2.gz GRSBBDILJFPDMS-HHHXNRCGSA-N 2 0 429.693 5.092 50 0 IKAARP C[N@@H+](Cc1ccccc1)C[C@H](O)COc1ccc(C[NH2+]Cc2cc3ccccc3s2)cc1 ZINC000015072081 563017585 /nfs/dbraw/zinc/01/75/85/563017585.db2.gz OBMURPAMIDXUAI-DEOSSOPVSA-N 2 0 446.616 5.063 50 0 IKAARP CCCCc1c(C)c(/C=C2/C=CC=[NH+]2)[nH]c1CC1=[NH+]/C(=C\c2ccc[nH]2)C(C)=C1CCCC ZINC000020111381 569334566 /nfs/dbraw/zinc/33/45/66/569334566.db2.gz SVQWEGUYCKGEFO-NLIPIICASA-N 2 0 440.635 7.520 50 0 biogenic IKAARP COc1ccc(C[N@@H+](Cc2cccnc2)CC2CC[NH+](C3CCCC3)CC2)c(OC)c1C ZINC000012318612 524014313 /nfs/dbraw/zinc/01/43/13/524014313.db2.gz BPKXXLWOCPRZQL-UHFFFAOYSA-N 2 0 437.628 5.064 50 0 IKAARP COc1ccc(C[N@@H+]2C[C@@H](C[NH+]3CCCCC3)[C@H](c3cccc(C(F)(F)F)c3)C2)cc1 ZINC000034723296 555861578 /nfs/dbraw/zinc/86/15/78/555861578.db2.gz YYCBLFJRKNEGLY-QPPBQGQZSA-N 2 0 432.530 5.416 50 0 IKAARP COc1cccc(C[N@H+]2C[C@@H](c3cccc(C(F)(F)F)c3)[C@@H](C[NH+]3CCCCC3)C2)c1 ZINC000034723344 555862027 /nfs/dbraw/zinc/86/20/27/555862027.db2.gz OZQKILQMNRJXOJ-URXFXBBRSA-N 2 0 432.530 5.416 50 0 IKAARP Cc1sc2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)sc2ccccc21 ZINC000003121918 555889114 /nfs/dbraw/zinc/88/91/14/555889114.db2.gz QZEDGYVSAQZYHF-UHFFFAOYSA-N 2 0 438.706 7.129 50 0 IKAARP COc1ccc(CC[NH+]2CCC(C[N@H+](C)Cc3ccc([C@H]4CCCCO4)s3)CC2)cc1 ZINC000015080353 556500795 /nfs/dbraw/zinc/50/07/95/556500795.db2.gz SUOBSGVLCVKZDU-RUZDIDTESA-N 2 0 442.669 5.385 50 0 IKAARP Cc1cc(-n2cccn2)ccc1C[N@@H+](Cc1cccnc1)CC1CC[NH+](C2CCCC2)CC1 ZINC000067757649 556846404 /nfs/dbraw/zinc/84/64/04/556846404.db2.gz YJLNIOAFFZWILH-UHFFFAOYSA-N 2 0 443.639 5.233 50 0 IKAARP COc1ccccc1-c1nn(Cc2ccccc2)cc1C[NH2+]C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000023907981 557124839 /nfs/dbraw/zinc/12/48/39/557124839.db2.gz VREWXNVPLUQFSI-UHFFFAOYSA-N 2 0 432.612 5.006 50 0 IKAARP CC(C)[NH2+]C[C@H](O)COc1ccccc1[C@@H](C)[NH2+]CCC(c1ccccc1)c1ccccc1 ZINC000025572658 557215045 /nfs/dbraw/zinc/21/50/45/557215045.db2.gz GROTYYBFINPTFV-BVAGGSTKSA-N 2 0 446.635 5.297 50 0 IKAARP CCC[NH+]1CCC([NH2+]C[C@H](c2c[nH]c3ccccc32)c2ccc(OCC)c(OC)c2)CC1 ZINC000023907689 557379006 /nfs/dbraw/zinc/37/90/06/557379006.db2.gz DAVPHXFNNZNKLC-QHCPKHFHSA-N 2 0 435.612 5.171 50 0 IKAARP Cc1oc(-c2cccs2)nc1C[N@H+](C)CC1CC[NH+](CCc2ccc(F)cc2)CC1 ZINC000012761112 526746525 /nfs/dbraw/zinc/74/65/25/526746525.db2.gz PNBNTJMDBMYYMD-UHFFFAOYSA-N 2 0 427.589 5.237 50 0 IKAARP Clc1ccc2nc(C[N@@H+](Cc3cccnc3)CC3CC[NH+](C4CCCC4)CC3)ccc2c1 ZINC000011938438 556379973 /nfs/dbraw/zinc/37/99/73/556379973.db2.gz OTLWHEZBNCJGOB-UHFFFAOYSA-N 2 0 449.042 5.940 50 0 IKAARP COc1cccc(-c2nc3cc(F)ccc3cc2C[NH2+]C[C@@H]2CCC[N@@H+]3CCCC[C@H]23)c1 ZINC000012025911 556387699 /nfs/dbraw/zinc/38/76/99/556387699.db2.gz GCMXMJWVWVJHDW-HFZDXXHNSA-N 2 0 433.571 5.404 50 0 IKAARP Cc1ccc(-n2cccn2)c(C[N@@H+](Cc2cccnc2)CC2CC[NH+](C3CCCC3)CC2)c1 ZINC000015067309 556493328 /nfs/dbraw/zinc/49/33/28/556493328.db2.gz UFAYVFCWPGSLQX-UHFFFAOYSA-N 2 0 443.639 5.233 50 0 IKAARP CC(C)[NH+](CC[C@](CC[NH+]1CCCCC1)(C(N)=O)c1ccc(C(C)(C)C)cc1)C(C)C ZINC000040620286 556645019 /nfs/dbraw/zinc/64/50/19/556645019.db2.gz GRSBBDILJFPDMS-MHZLTWQESA-N 2 0 429.693 5.092 50 0 IKAARP Cc1ccccc1C[NH+]1CCC(C[N@@H+](Cc2cccnc2)C[C@H]2CCOC(C)(C)C2)CC1 ZINC000011937404 556676254 /nfs/dbraw/zinc/67/62/54/556676254.db2.gz FZWZDBITDWLBRZ-VWLOTQADSA-N 2 0 435.656 5.309 50 0 IKAARP C(C[PH+](C1CCCCC1)C1CCCCC1)C[PH+](C1CCCCC1)C1CCCCC1 ZINC000056960539 556746358 /nfs/dbraw/zinc/74/63/58/556746358.db2.gz RSJBEKXKEUQLER-UHFFFAOYSA-N 2 0 436.645 9.671 50 0 IKAARP CC(C)[NH2+]C[C@@H](O)COc1ccccc1[C@@H](C)[NH2+]CCC(c1ccccc1)c1ccccc1 ZINC000025572653 557215065 /nfs/dbraw/zinc/21/50/65/557215065.db2.gz GROTYYBFINPTFV-ZEQKJWHPSA-N 2 0 446.635 5.297 50 0 IKAARP Cc1c(/C=C2/[NH+]=CC(C)=C2C)[nH]c([C@H](C)c2[nH]c(/C=C3\[NH+]=CC(C)=C3C)c(C)c2C)c1C ZINC000252441327 569183699 /nfs/dbraw/zinc/18/36/99/569183699.db2.gz QDWMWIXQAFTKNS-AJMICUBASA-N 2 0 426.608 7.252 50 0 IKAARP CCCn1cc(C[N@@H+](Cc2cccnc2)CC2CC[NH+](Cc3ccccc3C)CC2)c(C)n1 ZINC000055108721 569288992 /nfs/dbraw/zinc/28/89/92/569288992.db2.gz FYMDJBDJSHJWJY-UHFFFAOYSA-N 2 0 445.655 5.219 50 0 IKAARP C[C@H]([NH2+]Cc1ccccc1C[NH+]1CCCCC1)C(=O)Nc1ccccc1-c1ccccc1 ZINC000008734784 569472578 /nfs/dbraw/zinc/47/25/78/569472578.db2.gz XAZOUULJMXZULF-QFIPXVFZSA-N 2 0 427.592 5.456 50 0 IKAARP CC(=O)c1cc(C[N@H+](C[C@@H]2CCCO2)CC2CC[NH+](Cc3ccccc3C)CC2)cs1 ZINC000012583037 518275643 /nfs/dbraw/zinc/27/56/43/518275643.db2.gz IAPZJIILFPEKBP-VWLOTQADSA-N 2 0 440.653 5.152 50 0 IKAARP C[N@@H+](Cc1ccc([C@H]2CCCCO2)s1)CC1CC[NH+](CCc2ccc(F)cc2)CC1 ZINC000012209522 523273858 /nfs/dbraw/zinc/27/38/58/523273858.db2.gz XXVNSGNFQCXDDN-XMMPIXPASA-N 2 0 430.633 5.515 50 0 IKAARP COCC[NH+]1CCC(C[N@H+](C)Cc2nc(-c3ccc(-c4ccccc4)cc3)oc2C)CC1 ZINC000012710622 523812259 /nfs/dbraw/zinc/81/22/59/523812259.db2.gz SUPAPPLOVRHTDB-UHFFFAOYSA-N 2 0 433.596 5.107 50 0 IKAARP Fc1ccc2nc(C[N@H+](C[C@@H]3CCCO3)CC3CC[NH+](C4CCCC4)CC3)ccc2c1 ZINC000012440390 526377446 /nfs/dbraw/zinc/37/74/46/526377446.db2.gz CHGHPAJEQXNJBF-VWLOTQADSA-N 2 0 425.592 5.010 50 0 IKAARP c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCCCCCN1 ZINC000003981933 555952127 /nfs/dbraw/zinc/95/21/27/555952127.db2.gz IOXVWOJJNCBJBX-UHFFFAOYSA-P 2 0 426.608 5.446 50 0 in-vitro IKAARP Cc1ccccc1C[NH+]1CCC(C[N@@H+](Cc2cccnc2)C[C@@H]2CCOC(C)(C)C2)CC1 ZINC000011937403 556675929 /nfs/dbraw/zinc/67/59/29/556675929.db2.gz FZWZDBITDWLBRZ-RUZDIDTESA-N 2 0 435.656 5.309 50 0 IKAARP CC(=O)Nc1ccc(C[N@H+](C)C[C@@H]2CCC[NH+](CCc3cccc(C(F)(F)F)c3)C2)cc1 ZINC000055166251 556736350 /nfs/dbraw/zinc/73/63/50/556736350.db2.gz GNEYUFAQVQXLDT-QFIPXVFZSA-N 2 0 447.545 5.050 50 0 IKAARP Cn1c[n+](CCCCCCCCCCCC[n+]2cn(C)c3ccccc32)c2ccccc21 ZINC000095099977 557156182 /nfs/dbraw/zinc/15/61/82/557156182.db2.gz OBEWDKAQPYGOMA-UHFFFAOYSA-N 2 0 432.656 5.846 50 0 IKAARP CC(C)[NH2+]C[C@H](O)COc1ccccc1[C@H](C)[NH2+]CCC(c1ccccc1)c1ccccc1 ZINC000025572667 557215057 /nfs/dbraw/zinc/21/50/57/557215057.db2.gz GROTYYBFINPTFV-OZXSUGGESA-N 2 0 446.635 5.297 50 0 IKAARP CCn1c(C)[n+](CCC[n+]2c(C)n(CC)c3ccc(Cl)cc32)c2cc(Cl)ccc21 ZINC000000827773 557271024 /nfs/dbraw/zinc/27/10/24/557271024.db2.gz CWFICATYHXALHQ-UHFFFAOYSA-N 2 0 431.411 5.225 50 0 IKAARP Cc1c(/C=C2/[NH+]=CC(C)=C2C)[nH]c([C@@H](C)c2[nH]c(/C=C3\[NH+]=CC(C)=C3C)c(C)c2C)c1C ZINC000252441328 569183672 /nfs/dbraw/zinc/18/36/72/569183672.db2.gz QDWMWIXQAFTKNS-LBRPBARBSA-N 2 0 426.608 7.252 50 0 IKAARP