smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC)Cc1cc(CN[C@@H](C)c2cnn(-c3ccc(F)cc3F)c2C)ccc1OC ZINC000012480880 520743427 /nfs/dbraw/zinc/74/34/27/520743427.db2.gz SWFPGDLVJWRTLK-KRWDZBQOSA-N 0 3 442.554 5.160 50 10 IKCAHN CCN(CC)Cc1cc(CN[C@H](C)c2cnn(-c3ccc(F)cc3F)c2C)ccc1OC ZINC000012480886 520744481 /nfs/dbraw/zinc/74/44/81/520744481.db2.gz SWFPGDLVJWRTLK-QGZVFWFLSA-N 0 3 442.554 5.160 50 10 IKCAHN COc1ccccc1C(=O)N(c1cccc(C)c1)C1CC[NH+](Cc2ccccc2[O-])CC1 ZINC000034683383 524340327 /nfs/dbraw/zinc/34/03/27/524340327.db2.gz BMDGUNJCXNCHKA-UHFFFAOYSA-N 0 3 430.548 5.021 50 10 IKCAHN O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)C1CC[NH+](Cc2ccccc2[O-])CC1 ZINC000020998103 527141062 /nfs/dbraw/zinc/14/10/62/527141062.db2.gz HGBLEEKFVQMTSH-UHFFFAOYSA-N 0 3 427.504 5.051 50 10 IKCAHN COc1ccc(N(C(=O)c2ccccc2)C2CCN(Cc3ccc(N(C)C)cc3)CC2)cc1 ZINC000034682804 555817131 /nfs/dbraw/zinc/81/71/31/555817131.db2.gz CPLACMNSRSFEQQ-UHFFFAOYSA-N 0 3 443.591 5.073 50 10 IKCAHN CCc1ccc(N(C(=O)c2ccccc2)C2CCN(Cc3ccc(N(C)C)cc3)CC2)cc1 ZINC000034683086 555818081 /nfs/dbraw/zinc/81/80/81/555818081.db2.gz SMWKDOOZRYKWBY-UHFFFAOYSA-N 0 3 441.619 5.626 50 10 IKCAHN COc1cccc(CN2CCC(N(C(=O)c3cccc(C)c3)c3ccc(F)cc3)CC2)c1O ZINC000034683204 555818437 /nfs/dbraw/zinc/81/84/37/555818437.db2.gz MBPUXJIZDXPWPF-UHFFFAOYSA-N 0 3 448.538 5.160 50 10 IKCAHN COc1cccc(CN2CCC(N(C(=O)c3ccccc3)c3ccc(C)cc3)CC2)c1O ZINC000034683320 555818720 /nfs/dbraw/zinc/81/87/20/555818720.db2.gz ULEJOMFFUGQOJS-UHFFFAOYSA-N 0 3 430.548 5.021 50 10 IKCAHN COc1ccc(C[NH+]2CCC(N(C(=O)c3ccc(C)cc3)c3ccc(F)cc3)CC2)c([O-])c1 ZINC000034683568 555819078 /nfs/dbraw/zinc/81/90/78/555819078.db2.gz MPOPKGICCFHDPH-UHFFFAOYSA-N 0 3 448.538 5.160 50 10 IKCAHN COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](Cc1c([O-])ccc3ccccc31)CC2 ZINC000013073391 556454355 /nfs/dbraw/zinc/45/43/55/556454355.db2.gz DKBOUTGJTQJYSO-NDEPHWFRSA-N 0 3 425.528 5.710 50 10 IKCAHN COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](Cc1c([O-])ccc3ccccc31)CC2 ZINC000013073391 556454356 /nfs/dbraw/zinc/45/43/56/556454356.db2.gz DKBOUTGJTQJYSO-NDEPHWFRSA-N 0 3 425.528 5.710 50 10 IKCAHN CCOc1cccc(C[N@@H+]2CCC[C@@H](c3n[nH]cc3-c3cccc(C(F)(F)F)c3)C2)c1[O-] ZINC000015070449 556495356 /nfs/dbraw/zinc/49/53/56/556495356.db2.gz QURBKXHDSIQEOM-QGZVFWFLSA-N 0 3 445.485 5.579 50 10 IKCAHN CCOc1cccc(C[N@H+]2CCC[C@@H](c3n[nH]cc3-c3cccc(C(F)(F)F)c3)C2)c1[O-] ZINC000015070449 556495361 /nfs/dbraw/zinc/49/53/61/556495361.db2.gz QURBKXHDSIQEOM-QGZVFWFLSA-N 0 3 445.485 5.579 50 10 IKCAHN CCOc1ccc2nc3cc(NC(=O)c4ccccc4Br)ccc3c(N)c2c1 ZINC000015746137 556548103 /nfs/dbraw/zinc/54/81/03/556548103.db2.gz PQIYPSYMGKVSAH-UHFFFAOYSA-N 0 3 436.309 5.384 50 10 IKCAHN COc1cccc(C[N@@H+]2CCC[C@@H](c3n[nH]cc3-c3cccc(C(F)(F)F)c3)C2)c1[O-] ZINC000042942878 556660087 /nfs/dbraw/zinc/66/00/87/556660087.db2.gz BYVIUVFLQOEUMC-MRXNPFEDSA-N 0 3 431.458 5.189 50 10 IKCAHN COc1cccc(C[N@H+]2CCC[C@@H](c3n[nH]cc3-c3cccc(C(F)(F)F)c3)C2)c1[O-] ZINC000042942878 556660089 /nfs/dbraw/zinc/66/00/89/556660089.db2.gz BYVIUVFLQOEUMC-MRXNPFEDSA-N 0 3 431.458 5.189 50 10 IKCAHN COc1cccc(C[N@@H+]2CCC[C@H](c3n[nH]cc3-c3cccc(C(F)(F)F)c3)C2)c1[O-] ZINC000042942875 556660213 /nfs/dbraw/zinc/66/02/13/556660213.db2.gz BYVIUVFLQOEUMC-INIZCTEOSA-N 0 3 431.458 5.189 50 10 IKCAHN COc1cccc(C[N@H+]2CCC[C@H](c3n[nH]cc3-c3cccc(C(F)(F)F)c3)C2)c1[O-] ZINC000042942875 556660216 /nfs/dbraw/zinc/66/02/16/556660216.db2.gz BYVIUVFLQOEUMC-INIZCTEOSA-N 0 3 431.458 5.189 50 10 IKCAHN O=C(NCCN1CCCC1)c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1 ZINC000033031570 556711104 /nfs/dbraw/zinc/71/11/04/556711104.db2.gz JEGQPRJHLJSRDY-UHFFFAOYSA-N 0 3 427.592 5.239 50 10 IKCAHN O=C(NCCN1CCCC1)c1ccc(-n2c(-c3ccc(F)cc3)cc3c2CCCCC3)cc1 ZINC000033114841 556861763 /nfs/dbraw/zinc/86/17/63/556861763.db2.gz NVLCTWMXWUCMIS-UHFFFAOYSA-N 0 3 445.582 5.378 50 10 IKCAHN CC1CCN([C@@H](c2ccc(N(C)C)cc2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1 ZINC000001802392 568908565 /nfs/dbraw/zinc/90/85/65/568908565.db2.gz SOTUJWYFSNNWKL-SANMLTNESA-N 0 3 436.684 6.875 50 10 IKCAHN CCN(CC)c1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2Cc2ccccc2Cl)cc1 ZINC000057316915 569430972 /nfs/dbraw/zinc/43/09/72/569430972.db2.gz FHTHNPSINGICMV-ARMFNRFLSA-N 0 3 427.032 6.055 50 10 IKCAHN COc1cccc(N(C(=O)c2ccc(C)cc2)C2CC[NH+](Cc3ccccc3[O-])CC2)c1 ZINC000040416074 569502272 /nfs/dbraw/zinc/50/22/72/569502272.db2.gz FHTGYXHLURXFOK-UHFFFAOYSA-N 0 3 430.548 5.021 50 10 IKCAHN COc1cc(C2SCCS2)cc(CN(C)Cc2ccccc2N2CCCCC2)c1O ZINC000009647945 569556478 /nfs/dbraw/zinc/55/64/78/569556478.db2.gz QTVJHIKFASJSOZ-UHFFFAOYSA-N 0 3 444.666 5.502 50 10 IKCAHN CCOc1cccc(C[NH+]2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)c1[O-] ZINC000012466773 521335894 /nfs/dbraw/zinc/33/58/94/521335894.db2.gz SAKLAERAIFIIHH-UHFFFAOYSA-N 0 3 448.538 5.448 50 10 IKCAHN Cc1cc(CN2CCN(Cc3cc(C)cc(C(C)(C)C)c3O)CC2)c(O)c(C(C)(C)C)c1 ZINC000020469859 524697845 /nfs/dbraw/zinc/69/78/45/524697845.db2.gz RVOMIZMHTFTDIE-UHFFFAOYSA-N 0 3 438.656 5.627 50 10 IKCAHN COc1cccc(C[N@@H+]2CCC[C@H](CCC(=O)Nc3ccc(C(F)(F)F)cc3)C2)c1[O-] ZINC000012717046 525937477 /nfs/dbraw/zinc/93/74/77/525937477.db2.gz QWPLLJKIHAAMEE-MRXNPFEDSA-N 0 3 436.474 5.051 50 10 IKCAHN COc1cccc(C[N@H+]2CCC[C@H](CCC(=O)Nc3ccc(C(F)(F)F)cc3)C2)c1[O-] ZINC000012717046 525937485 /nfs/dbraw/zinc/93/74/85/525937485.db2.gz QWPLLJKIHAAMEE-MRXNPFEDSA-N 0 3 436.474 5.051 50 10 IKCAHN Cc1cccc(C(=O)N(c2ccc(C)c(F)c2)C2CC[NH+](Cc3ccccc3[O-])CC2)c1 ZINC000034683648 555819087 /nfs/dbraw/zinc/81/90/87/555819087.db2.gz CVAMIVLLSZCDKF-UHFFFAOYSA-N 0 3 432.539 5.460 50 10 IKCAHN COc1cccc(CN2CCC(N(C(=O)c3ccccc3)c3ccc(C)c(F)c3)CC2)c1O ZINC000034683637 555819106 /nfs/dbraw/zinc/81/91/06/555819106.db2.gz OXYVOQGIPMIAQP-UHFFFAOYSA-N 0 3 448.538 5.160 50 10 IKCAHN CN(C)c1ccc([C@H](N2CCCCC2)[P@@](=O)(c2ccccc2)N2CCCCC2)cc1 ZINC000004575597 556002328 /nfs/dbraw/zinc/00/23/28/556002328.db2.gz UKRLTVSHGLFKQM-RNAHPLFWSA-N 0 3 425.557 5.327 50 10 IKCAHN CCOc1cccc(C[N@@H+]2CCC[C@H](c3n[nH]cc3-c3cccc(C(F)(F)F)c3)C2)c1[O-] ZINC000015070451 556495301 /nfs/dbraw/zinc/49/53/01/556495301.db2.gz QURBKXHDSIQEOM-KRWDZBQOSA-N 0 3 445.485 5.579 50 10 IKCAHN CCOc1cccc(C[N@H+]2CCC[C@H](c3n[nH]cc3-c3cccc(C(F)(F)F)c3)C2)c1[O-] ZINC000015070451 556495302 /nfs/dbraw/zinc/49/53/02/556495302.db2.gz QURBKXHDSIQEOM-KRWDZBQOSA-N 0 3 445.485 5.579 50 10 IKCAHN O=C1C[C@@H](NCCc2ccccc2Cl)C(=O)N1c1ccc(N=Nc2ccccc2)cc1 ZINC000100712896 556655758 /nfs/dbraw/zinc/65/57/58/556655758.db2.gz JWAXWRVXTDHQLG-MWHYSOGASA-N 0 3 432.911 5.220 50 10 IKCAHN O=C1C[C@@H](NCCc2ccc(Cl)cc2)C(=O)N1c1ccc(N=Nc2ccccc2)cc1 ZINC000100712917 556655930 /nfs/dbraw/zinc/65/59/30/556655930.db2.gz CQPWLBYKHZTCNH-MWHYSOGASA-N 0 3 432.911 5.220 50 10 IKCAHN O=C1C[C@H](NCCc2ccccc2Cl)C(=O)N1c1ccc(N=Nc2ccccc2)cc1 ZINC000100712892 556655949 /nfs/dbraw/zinc/65/59/49/556655949.db2.gz JWAXWRVXTDHQLG-HEIIZWRGSA-N 0 3 432.911 5.220 50 10 IKCAHN O=C1C[C@@H](NCCc2cccc(Cl)c2)C(=O)N1c1ccc(N=Nc2ccccc2)cc1 ZINC000100712912 556656001 /nfs/dbraw/zinc/65/60/01/556656001.db2.gz YKHKGFIGRGWELI-MWHYSOGASA-N 0 3 432.911 5.220 50 10 IKCAHN CC/C(=C(/CC)c1ccc([O-])c(C[NH+](CC)CC)c1)c1ccc([O-])c(C[NH+](CC)CC)c1 ZINC000017289894 556674769 /nfs/dbraw/zinc/67/47/69/556674769.db2.gz QFNJFVBKASKGEU-OCEACIFDSA-N 0 3 438.656 6.512 50 10 in-vitro IKCAHN Oc1ccccc1[C@H]1CC(c2ccc(F)cc2)=NC2(CCN(Cc3ccccc3)CC2)N1 ZINC000080324926 569362294 /nfs/dbraw/zinc/36/22/94/569362294.db2.gz AORGQCQAKHXIQC-RUZDIDTESA-N 0 3 429.539 5.047 50 10 IKCAHN O=C1c2ccccc2-c2onc3c2c1c(NCCN1CCCCC1)cc3N1CCCCCC1 ZINC000009641528 569555686 /nfs/dbraw/zinc/55/56/86/569555686.db2.gz ONZPHKCWLFBRKG-UHFFFAOYSA-N 0 3 444.579 5.317 50 10 IKCAHN CC(C)Nc1cc(N2CCN(C3CCCCC3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000008603412 132286734 /nfs/dbraw/zinc/28/67/34/132286734.db2.gz IZZADQISBIXZEX-UHFFFAOYSA-N 0 3 444.579 5.314 50 10 IKCAHN O=C1c2ccccc2-c2onc3c2c1c(NCCN1CCCCCC1)cc3N1CCCCC1 ZINC000009641346 132324348 /nfs/dbraw/zinc/32/43/48/132324348.db2.gz KIBWNCFYYFSUHN-UHFFFAOYSA-N 0 3 444.579 5.317 50 10 IKCAHN CN(C)c1ccc(CN2CCC(N(C(=O)c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000034682554 555816739 /nfs/dbraw/zinc/81/67/39/555816739.db2.gz SJGPKKUOHCWZGK-UHFFFAOYSA-N 0 3 449.545 5.342 50 10 IKCAHN Cc1ccc(N(C(=O)c2cccc(C)c2)C2CCN(Cc3ccc(N(C)C)cc3)CC2)cc1 ZINC000034683004 555818108 /nfs/dbraw/zinc/81/81/08/555818108.db2.gz JYSHGJHREYKEKV-UHFFFAOYSA-N 0 3 441.619 5.681 50 10 IKCAHN COc1cccc(CN2CCC(N(C(=O)c3ccccc3F)c3ccc(C)cc3)CC2)c1O ZINC000034683329 555818694 /nfs/dbraw/zinc/81/86/94/555818694.db2.gz NVJWEYJSXAQBBC-UHFFFAOYSA-N 0 3 448.538 5.160 50 10 IKCAHN COc1cccc(CN2CCC(N(C(=O)c3cccc(C)c3)c3ccc(C)cc3)CC2)c1O ZINC000034683360 555818783 /nfs/dbraw/zinc/81/87/83/555818783.db2.gz OIPCSFIRGVLBEK-UHFFFAOYSA-N 0 3 444.575 5.329 50 10 IKCAHN COc1cccc(C[NH+]2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)c1[O-] ZINC000011761707 556349428 /nfs/dbraw/zinc/34/94/28/556349428.db2.gz BRTBQUGVCSLUQR-UHFFFAOYSA-N 0 3 434.511 5.058 50 10 IKCAHN CCOc1cccc(C[NH+]2CCC(c3n[nH]cc3-c3ccc4ccccc4c3)CC2)c1[O-] ZINC000011912172 556375272 /nfs/dbraw/zinc/37/52/72/556375272.db2.gz XBPGUHOYFCZRGZ-UHFFFAOYSA-N 0 3 427.548 5.714 50 10 IKCAHN COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](Cc1c([O-])ccc3ccccc31)CC2 ZINC000013073393 556454415 /nfs/dbraw/zinc/45/44/15/556454415.db2.gz DKBOUTGJTQJYSO-MUUNZHRXSA-N 0 3 425.528 5.710 50 10 IKCAHN COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](Cc1c([O-])ccc3ccccc31)CC2 ZINC000013073393 556454417 /nfs/dbraw/zinc/45/44/17/556454417.db2.gz DKBOUTGJTQJYSO-MUUNZHRXSA-N 0 3 425.528 5.710 50 10 IKCAHN COc1ccc(OC)c(-c2ccc([O-])c(C[NH+]3CCN(c4cccc(Cl)c4)CC3)c2)c1 ZINC000055133825 556735712 /nfs/dbraw/zinc/73/57/12/556735712.db2.gz QZPRZLPFGFRGKD-UHFFFAOYSA-N 0 3 438.955 5.052 50 10 IKCAHN [O-]c1ccc2ccccc2c1C[NH+]1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022920380 557047316 /nfs/dbraw/zinc/04/73/16/557047316.db2.gz ZQAMGSHTRHRSLM-UHFFFAOYSA-N 0 3 444.525 5.731 50 10 IKCAHN CC1CCN([C@H](c2ccc(N(C)C)cc2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1 ZINC000001802394 568908474 /nfs/dbraw/zinc/90/84/74/568908474.db2.gz SOTUJWYFSNNWKL-AREMUKBSSA-N 0 3 436.684 6.875 50 10 IKCAHN COc1ccc([O-])c(C[NH+]2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)c1 ZINC000012758796 524736851 /nfs/dbraw/zinc/73/68/51/524736851.db2.gz QNXRKVGJHFALAC-UHFFFAOYSA-N 0 3 434.511 5.058 50 10 IKCAHN [O-]c1cc2c(cc1C[NH+]1CCN(C(c3ccccc3)c3ccccc3)CC1)oc1ccccc12 ZINC000022030374 526335088 /nfs/dbraw/zinc/33/50/88/526335088.db2.gz VLYDRZCQWUQXCB-UHFFFAOYSA-N 0 3 448.566 6.199 50 10 IKCAHN Cc1ccc(C(=O)N(c2ccc(C)cc2)C2CCN(Cc3ccc(N(C)C)cc3)CC2)cc1 ZINC000034682948 555817782 /nfs/dbraw/zinc/81/77/82/555817782.db2.gz ZTVXXDSFRJDIOA-UHFFFAOYSA-N 0 3 441.619 5.681 50 10 IKCAHN COc1cccc(N(C(=O)c2cccs2)C2CCN(Cc3ccc(N(C)C)cc3)CC2)c1 ZINC000034683151 555818416 /nfs/dbraw/zinc/81/84/16/555818416.db2.gz IAMAJJOXRDBARO-UHFFFAOYSA-N 0 3 449.620 5.134 50 10 IKCAHN COc1ccc(N(C(=O)c2ccc(C)cc2)C2CC[NH+](Cc3ccccc3[O-])CC2)cc1 ZINC000034683231 555818471 /nfs/dbraw/zinc/81/84/71/555818471.db2.gz BZEBHXHYDDKBKV-UHFFFAOYSA-N 0 3 430.548 5.021 50 10 IKCAHN COc1ccc(C(=O)N(c2ccc(C)cc2)C2CC[NH+](Cc3ccccc3[O-])CC2)cc1 ZINC000034683299 555818799 /nfs/dbraw/zinc/81/87/99/555818799.db2.gz MBMCMIUXTKOPCP-UHFFFAOYSA-N 0 3 430.548 5.021 50 10 IKCAHN COc1ccccc1C(=O)N(c1ccc(C)cc1)C1CC[NH+](Cc2ccccc2[O-])CC1 ZINC000034683342 555818811 /nfs/dbraw/zinc/81/88/11/555818811.db2.gz GQTMBHOVQUYSME-UHFFFAOYSA-N 0 3 430.548 5.021 50 10 IKCAHN COc1ccc(Oc2cc(NCCCN(C)C)c3c4c2noc4-c2ccccc2C3=O)cc1 ZINC000009409927 556288099 /nfs/dbraw/zinc/28/80/99/556288099.db2.gz DYBGFZIHDMBQDO-UHFFFAOYSA-N 0 3 443.503 5.204 50 10 IKCAHN O=C1C[C@H](NCCc2cccc(Cl)c2)C(=O)N1c1ccc(N=Nc2ccccc2)cc1 ZINC000100712911 556655960 /nfs/dbraw/zinc/65/59/60/556655960.db2.gz YKHKGFIGRGWELI-HEIIZWRGSA-N 0 3 432.911 5.220 50 10 IKCAHN Cc1cc(CN2CCN(c3cc(C)ccc3C)CC2)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000055142257 556735999 /nfs/dbraw/zinc/73/59/99/556735999.db2.gz VBKCVOUNRBPBIT-UHFFFAOYSA-N 0 3 441.541 6.052 50 10 IKCAHN CCOc1ccc(-n2c(C)c(C(=O)NCCN3CCCCC3)cc2-c2ccccc2)cc1 ZINC000004631012 556807913 /nfs/dbraw/zinc/80/79/13/556807913.db2.gz PTJPXEWZSMXRIK-UHFFFAOYSA-N 0 3 431.580 5.067 50 10 IKCAHN CCOc1ccc2nc3cc(NC(=O)c4cccc(Br)c4)ccc3c(N)c2c1 ZINC000009310791 569521777 /nfs/dbraw/zinc/52/17/77/569521777.db2.gz WBWYUCDLQHTGJR-UHFFFAOYSA-N 0 3 436.309 5.384 50 10 IKCAHN CN(C)c1ccc(/C=C/CN2CCC(n3c4ccccc4nc3[C@H]3CCCO3)CC2)cc1 ZINC000012218879 522127911 /nfs/dbraw/zinc/12/79/11/522127911.db2.gz ZETGYYQNBINQSF-UJWGQFCKSA-N 0 3 430.596 5.304 50 10 IKCAHN [O-]c1ccc2cc(Br)ccc2c1C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000012630933 526354692 /nfs/dbraw/zinc/35/46/92/526354692.db2.gz MPSRQUUQYGYZSG-UHFFFAOYSA-N 0 3 431.761 5.284 50 10 IKCAHN Cc1cccc(C(=O)N(c2ccc(F)cc2)C2CCN(Cc3ccc(N(C)C)cc3)CC2)c1 ZINC000034682766 555817108 /nfs/dbraw/zinc/81/71/08/555817108.db2.gz NYYIVRDXCHJJSM-UHFFFAOYSA-N 0 3 445.582 5.512 50 10 IKCAHN CCc1ccc(N(C(=O)c2ccc(F)cc2)C2CC[NH+](Cc3ccccc3[O-])CC2)cc1 ZINC000034683387 555818772 /nfs/dbraw/zinc/81/87/72/555818772.db2.gz NFFKSCDRSHPUMY-UHFFFAOYSA-N 0 3 432.539 5.405 50 10 IKCAHN CN(C)c1ccc([C@H](N2CCCCC2)[P@](=O)(c2ccccc2)N2CCCCC2)cc1 ZINC000004575602 556002264 /nfs/dbraw/zinc/00/22/64/556002264.db2.gz UKRLTVSHGLFKQM-FYBSXPHGSA-N 0 3 425.557 5.327 50 10 IKCAHN COc1ccc([O-])c(C[N@@H+]2CCC[C@@H](c3n[nH]cc3-c3cccc(C(F)(F)F)c3)C2)c1 ZINC000014997527 556478711 /nfs/dbraw/zinc/47/87/11/556478711.db2.gz NLIGNKKAIYPFNJ-MRXNPFEDSA-N 0 3 431.458 5.189 50 10 IKCAHN COc1ccc([O-])c(C[N@H+]2CCC[C@@H](c3n[nH]cc3-c3cccc(C(F)(F)F)c3)C2)c1 ZINC000014997527 556478715 /nfs/dbraw/zinc/47/87/15/556478715.db2.gz NLIGNKKAIYPFNJ-MRXNPFEDSA-N 0 3 431.458 5.189 50 10 IKCAHN O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)C1CC[NH+](Cc2ccccc2[O-])CC1 ZINC000015073393 556497816 /nfs/dbraw/zinc/49/78/16/556497816.db2.gz GUBWNUIPFTZVRT-UHFFFAOYSA-N 0 3 425.532 5.391 50 10 IKCAHN Cc1cc2c(n1-c1ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc1)CCCC2 ZINC000006877881 569096192 /nfs/dbraw/zinc/09/61/92/569096192.db2.gz XAHAWDGPDAXORD-UHFFFAOYSA-N 0 3 427.592 5.059 50 10 IKCAHN CCN(CC)c1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2Cc2ccccc2Cl)cc1 ZINC000057316911 569430918 /nfs/dbraw/zinc/43/09/18/569430918.db2.gz FHTHNPSINGICMV-DMDYGQEQSA-N 0 3 427.032 6.055 50 10 IKCAHN O=c1[nH]c2ccccc2n1C1CCN(CCC=C2c3ccccc3CCc3ccccc32)CC1 ZINC000039929440 569481925 /nfs/dbraw/zinc/48/19/25/569481925.db2.gz FVWDJJPVEBBJNG-UHFFFAOYSA-N 0 3 449.598 5.587 50 10 IKCAHN COc1cccc(C[N@@H+]2CCC[C@@H](CCC(=O)Nc3ccc(C(F)(F)F)cc3)C2)c1[O-] ZINC000012717044 525938030 /nfs/dbraw/zinc/93/80/30/525938030.db2.gz QWPLLJKIHAAMEE-INIZCTEOSA-N 0 3 436.474 5.051 50 10 IKCAHN COc1cccc(C[N@H+]2CCC[C@@H](CCC(=O)Nc3ccc(C(F)(F)F)cc3)C2)c1[O-] ZINC000012717044 525938040 /nfs/dbraw/zinc/93/80/40/525938040.db2.gz QWPLLJKIHAAMEE-INIZCTEOSA-N 0 3 436.474 5.051 50 10 IKCAHN CN(C)c1ccc(CN2CCC(N(C(=O)c3ccccc3F)c3ccc(F)cc3)CC2)cc1 ZINC000034682644 555816772 /nfs/dbraw/zinc/81/67/72/555816772.db2.gz PJELTSLXTORIJD-UHFFFAOYSA-N 0 3 449.545 5.342 50 10 IKCAHN Cc1ccc(N(C(=O)c2ccccc2)C2CCN(Cc3ccc(N(C)C)cc3)CC2)cc1F ZINC000034682727 555817152 /nfs/dbraw/zinc/81/71/52/555817152.db2.gz XDGIPPWGFDOAJT-UHFFFAOYSA-N 0 3 445.582 5.512 50 10 IKCAHN O=C(c1cccc(Cl)c1)N(c1ccc(F)cc1)C1CC[NH+](Cc2ccccc2[O-])CC1 ZINC000034683592 555819122 /nfs/dbraw/zinc/81/91/22/555819122.db2.gz MKESISHOLNXWQQ-UHFFFAOYSA-N 0 3 438.930 5.496 50 10 IKCAHN CN(C)c1ccc([C@@H](N2CCCCC2)[P@@](=O)(c2ccccc2)N2CCCCC2)cc1 ZINC000004575594 556002239 /nfs/dbraw/zinc/00/22/39/556002239.db2.gz UKRLTVSHGLFKQM-QCDSWUKFSA-N 0 3 425.557 5.327 50 10 IKCAHN CCN(CC)c1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2Cc2ccccc2Cl)cc1 ZINC000013758406 556301167 /nfs/dbraw/zinc/30/11/67/556301167.db2.gz FHTHNPSINGICMV-LGPLSSKUSA-N 0 3 427.032 6.055 50 10 IKCAHN CCN(CC)c1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2Cc2ccccc2Cl)cc1 ZINC000013758403 556301194 /nfs/dbraw/zinc/30/11/94/556301194.db2.gz FHTHNPSINGICMV-SKBVVQJISA-N 0 3 427.032 6.055 50 10 IKCAHN COc1cccc([O-])c1C[N@@H+]1CCC[C@@H](c2n[nH]cc2-c2cccc(C(F)(F)F)c2)C1 ZINC000015004794 556481083 /nfs/dbraw/zinc/48/10/83/556481083.db2.gz ZRRDMCXBCVKPQL-MRXNPFEDSA-N 0 3 431.458 5.189 50 10 IKCAHN COc1cccc([O-])c1C[N@H+]1CCC[C@@H](c2n[nH]cc2-c2cccc(C(F)(F)F)c2)C1 ZINC000015004794 556481085 /nfs/dbraw/zinc/48/10/85/556481085.db2.gz ZRRDMCXBCVKPQL-MRXNPFEDSA-N 0 3 431.458 5.189 50 10 IKCAHN COc1ccc2nc3cc(Cl)ccc3c(N(C)CCc3ccc(OC)c(OC)c3)c2c1 ZINC000016043853 556578677 /nfs/dbraw/zinc/57/86/77/556578677.db2.gz JSIGEHVKICPRGW-UHFFFAOYSA-N 0 3 436.939 5.746 50 10 IKCAHN O=C1C[C@H](NCCc2ccc(Cl)cc2)C(=O)N1c1ccc(N=Nc2ccccc2)cc1 ZINC000100712913 556655878 /nfs/dbraw/zinc/65/58/78/556655878.db2.gz CQPWLBYKHZTCNH-HEIIZWRGSA-N 0 3 432.911 5.220 50 10 IKCAHN Cc1cc(CN2CCN(Cc3ccccc3)CC2)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000019608923 556831597 /nfs/dbraw/zinc/83/15/97/556831597.db2.gz SUBVBEAVIGAVTH-UHFFFAOYSA-N 0 3 427.514 5.431 50 10 IKCAHN Cc1c([O-])c(C[N@H+](C)C[C@@H]2CCCN3CCCC[C@H]23)cc2c(-c3ccccc3)cc(=O)oc12 ZINC000524730677 557369138 /nfs/dbraw/zinc/36/91/38/557369138.db2.gz SKGJXNFIFMTYGG-SQJMNOBHSA-N 0 3 446.591 5.170 50 10 biogenic IKCAHN Cc1c([O-])c(C[N@@H+](C)C[C@@H]2CCCN3CCCC[C@H]23)cc2c(-c3ccccc3)cc(=O)oc12 ZINC000524730677 557369140 /nfs/dbraw/zinc/36/91/40/557369140.db2.gz SKGJXNFIFMTYGG-SQJMNOBHSA-N 0 3 446.591 5.170 50 10 biogenic IKCAHN [O-]c1ccc(Cl)cc1[C@H]1CC(c2ccccc2)=NC2(CC[NH+](Cc3ccccc3)CC2)N1 ZINC000065297959 569131842 /nfs/dbraw/zinc/13/18/42/569131842.db2.gz RUWLSNDCEBHWGG-RUZDIDTESA-N 0 3 445.994 5.562 50 10 biogenic IKCAHN Cc1ccc(C2=NC3(CCN(Cc4ccccc4)CC3)N[C@H](c3ccccc3O)C2)cc1 ZINC000065297864 569131870 /nfs/dbraw/zinc/13/18/70/569131870.db2.gz RRDAXRKQHHHYDS-SANMLTNESA-N 0 3 425.576 5.217 50 10 biogenic IKCAHN Cc1ccc(C2=NC3(CCN(Cc4ccccc4)CC3)N[C@@H](c3ccccc3O)C2)cc1 ZINC000065297866 569131891 /nfs/dbraw/zinc/13/18/91/569131891.db2.gz RRDAXRKQHHHYDS-AREMUKBSSA-N 0 3 425.576 5.217 50 10 biogenic IKCAHN O=C(C[N@@H+](Cc1ccccc1[O-])C1CCCCC1)NC(c1ccccc1)c1ccccc1 ZINC000003278287 569443753 /nfs/dbraw/zinc/44/37/53/569443753.db2.gz LCFOPTLAHZLLIQ-UHFFFAOYSA-N 0 3 428.576 5.433 50 10 IKCAHN O=C(C[N@H+](Cc1ccccc1[O-])C1CCCCC1)NC(c1ccccc1)c1ccccc1 ZINC000003278287 569443754 /nfs/dbraw/zinc/44/37/54/569443754.db2.gz LCFOPTLAHZLLIQ-UHFFFAOYSA-N 0 3 428.576 5.433 50 10 IKCAHN C[C@@H]1CCCCN1CCNC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCC3)cc1 ZINC000009406148 569530015 /nfs/dbraw/zinc/53/00/15/569530015.db2.gz XKQHJESFRGIPTA-JOCHJYFZSA-N 0 3 441.619 5.627 50 10 IKCAHN CC(C)(C)c1cc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(O)c(C(C)(C)C)c1 ZINC000012381538 518995867 /nfs/dbraw/zinc/99/58/67/518995867.db2.gz JSXSOJGJGYFYID-UHFFFAOYSA-N 0 3 448.573 6.328 50 10 IKCAHN COc1ccc([O-])c(C[NH+]2CCC(C(=O)Nc3ccc(-c4cccc(C)c4)cc3)CC2)c1 ZINC000020450851 524738818 /nfs/dbraw/zinc/73/88/18/524738818.db2.gz MXAHBAZYFAZNHW-UHFFFAOYSA-N 0 3 430.548 5.227 50 10 IKCAHN Cc1ccc(N(C(=O)c2cccc(Cl)c2)C2CC[NH+](Cc3ccccc3[O-])CC2)cc1 ZINC000034683338 524876545 /nfs/dbraw/zinc/87/65/45/524876545.db2.gz NTSZFUWIRKYGIK-UHFFFAOYSA-N 0 3 434.967 5.665 50 10 IKCAHN Cc1ccc(C(=O)N(c2cccc(C)c2)C2CCN(Cc3ccc(N(C)C)cc3)CC2)cc1 ZINC000034683031 526076304 /nfs/dbraw/zinc/07/63/04/526076304.db2.gz IDVDDBRGNHSVHA-UHFFFAOYSA-N 0 3 441.619 5.681 50 10 IKCAHN COc1cccc([O-])c1C[NH+]1CCC(C(=O)Nc2cccc(-c3cccc(F)c3)c2)CC1 ZINC000012705919 526213465 /nfs/dbraw/zinc/21/34/65/526213465.db2.gz HTVOPHQXUKZXCS-UHFFFAOYSA-N 0 3 434.511 5.058 50 10 IKCAHN Cc1ccc(N(C(=O)c2ccccc2)C2CCN(Cc3ccc(N(C)C)cc3)CC2)cc1 ZINC000034682937 555817504 /nfs/dbraw/zinc/81/75/04/555817504.db2.gz RNSCFOHMAJQDIC-UHFFFAOYSA-N 0 3 427.592 5.372 50 10 IKCAHN CN(C)c1ccc([C@@H](N2CCCCC2)[P@](=O)(c2ccccc2)N2CCCCC2)cc1 ZINC000004575600 556002301 /nfs/dbraw/zinc/00/23/01/556002301.db2.gz UKRLTVSHGLFKQM-SETSBSEESA-N 0 3 425.557 5.327 50 10 IKCAHN COc1cccc([O-])c1C[N@@H+]1CCC[C@H](c2n[nH]cc2-c2cccc(C(F)(F)F)c2)C1 ZINC000015004796 556481185 /nfs/dbraw/zinc/48/11/85/556481185.db2.gz ZRRDMCXBCVKPQL-INIZCTEOSA-N 0 3 431.458 5.189 50 10 IKCAHN COc1cccc([O-])c1C[N@H+]1CCC[C@H](c2n[nH]cc2-c2cccc(C(F)(F)F)c2)C1 ZINC000015004796 556481188 /nfs/dbraw/zinc/48/11/88/556481188.db2.gz ZRRDMCXBCVKPQL-INIZCTEOSA-N 0 3 431.458 5.189 50 10 IKCAHN COc1cccc([O-])c1C[NH+]1CCC(c2n[nH]cc2-c2cccc(C(F)(F)F)c2)CC1 ZINC000011784545 556655211 /nfs/dbraw/zinc/65/52/11/556655211.db2.gz ZYUMWXLXVAGFRJ-UHFFFAOYSA-N 0 3 431.458 5.189 50 10 IKCAHN O=C1C[C@H](NCCc2c[nH]c3ccccc23)C(=O)N1c1ccc(N=Nc2ccccc2)cc1 ZINC000100712981 556655895 /nfs/dbraw/zinc/65/58/95/556655895.db2.gz HHHREIZRPZAPFL-RAQGXPHNSA-N 0 3 437.503 5.048 50 10 IKCAHN O=C1C[C@@H](NCCc2c[nH]c3ccccc23)C(=O)N1c1ccc(N=Nc2ccccc2)cc1 ZINC000100712984 556655977 /nfs/dbraw/zinc/65/59/77/556655977.db2.gz HHHREIZRPZAPFL-RNRZBRGRSA-N 0 3 437.503 5.048 50 10 IKCAHN Cc1ccc(C)c(C2=NC3(CC[NH+](C(C)C)CC3)N[C@@H](c3cc(Cl)ccc3[O-])C2)c1 ZINC000065298062 569131872 /nfs/dbraw/zinc/13/18/72/569131872.db2.gz YIHVBCSEDXGCAK-HSZRJFAPSA-N 0 3 426.004 5.387 50 10 biogenic IKCAHN Oc1ccccc1[C@@H]1CC(c2ccc(F)cc2)=NC2(CCN(Cc3ccccc3)CC2)N1 ZINC000080324920 569362225 /nfs/dbraw/zinc/36/22/25/569362225.db2.gz AORGQCQAKHXIQC-VWLOTQADSA-N 0 3 429.539 5.047 50 10 IKCAHN O=C(NCCN1CCCCCC1)c1ccc(-n2c(-c3ccccc3)cc3c2CCCC3)cc1 ZINC000009406140 569529988 /nfs/dbraw/zinc/52/99/88/569529988.db2.gz XALYBWHLSHEBNR-UHFFFAOYSA-N 0 3 441.619 5.629 50 10 IKCAHN CCOc1cccc(C[NH+]2CCC(c3n[nH]cc3-c3cccc(C(F)(F)F)c3)CC2)c1[O-] ZINC000012246099 521337452 /nfs/dbraw/zinc/33/74/52/521337452.db2.gz QHOIVKPLFMGAOF-UHFFFAOYSA-N 0 3 445.485 5.579 50 10 IKCAHN CN(C)c1ccc(/C=C/CN2CCC(n3c4ccccc4nc3[C@@H]3CCCO3)CC2)cc1 ZINC000012218878 522127804 /nfs/dbraw/zinc/12/78/04/522127804.db2.gz ZETGYYQNBINQSF-MXDXTTGUSA-N 0 3 430.596 5.304 50 10 IKCAHN CCc1ccc(N(C(=O)c2ccccc2)C2CCN(Cc3cccc(OC)c3O)CC2)cc1 ZINC000034683406 555818738 /nfs/dbraw/zinc/81/87/38/555818738.db2.gz QTIGGTSPZAYHGE-UHFFFAOYSA-N 0 3 444.575 5.275 50 10 IKCAHN COc1cccc(CN2CCC(N(C(=O)c3cccs3)c3ccc(C)cc3)CC2)c1O ZINC000034683294 555818765 /nfs/dbraw/zinc/81/87/65/555818765.db2.gz KLKMIWSWWXDPNO-UHFFFAOYSA-N 0 3 436.577 5.082 50 10 IKCAHN COc1ccc([O-])c(C[N@@H+]2CCC[C@H](c3n[nH]cc3-c3cccc(C(F)(F)F)c3)C2)c1 ZINC000014997530 556478592 /nfs/dbraw/zinc/47/85/92/556478592.db2.gz NLIGNKKAIYPFNJ-INIZCTEOSA-N 0 3 431.458 5.189 50 10 IKCAHN COc1ccc([O-])c(C[N@H+]2CCC[C@H](c3n[nH]cc3-c3cccc(C(F)(F)F)c3)C2)c1 ZINC000014997530 556478596 /nfs/dbraw/zinc/47/85/96/556478596.db2.gz NLIGNKKAIYPFNJ-INIZCTEOSA-N 0 3 431.458 5.189 50 10 IKCAHN [O-]c1ccc(Cl)cc1[C@@H]1CC(c2ccccc2)=NC2(CC[NH+](Cc3ccccc3)CC2)N1 ZINC000065297958 569131804 /nfs/dbraw/zinc/13/18/04/569131804.db2.gz RUWLSNDCEBHWGG-VWLOTQADSA-N 0 3 445.994 5.562 50 10 biogenic IKCAHN Cc1ccc(C)c(C2=NC3(CC[NH+](C(C)C)CC3)N[C@H](c3cc(Cl)ccc3[O-])C2)c1 ZINC000065298059 569131866 /nfs/dbraw/zinc/13/18/66/569131866.db2.gz YIHVBCSEDXGCAK-QHCPKHFHSA-N 0 3 426.004 5.387 50 10 biogenic IKCAHN C[C@H]1CCCCN1CCNC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCC3)cc1 ZINC000009406149 569530052 /nfs/dbraw/zinc/53/00/52/569530052.db2.gz XKQHJESFRGIPTA-QFIPXVFZSA-N 0 3 441.619 5.627 50 10 IKCAHN