smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1c(NC(=O)C[NH+]2C[C@@H](C)C[C@H](C)C2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000022705980 555943167 /nfs/dbraw/zinc/94/31/67/555943167.db2.gz IHTFCKCMSUHVFC-OALUTQOASA-N 2 2 469.651 4.400 40 0 JIABLP CCOC(=O)c1c(NC(=O)C[NH+]2C[C@@H](C)C[C@H](C)C2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000022705980 555943170 /nfs/dbraw/zinc/94/31/70/555943170.db2.gz IHTFCKCMSUHVFC-OALUTQOASA-N 2 2 469.651 4.400 40 0 JIABLP COCc1ccc(C[NH2+][C@H]2C[C@@H](Cc3cc(C[NH+]4CCN(c5ccccc5)CC4)on3)C2(C)C)o1 ZINC000067889707 522997086 /nfs/dbraw/zinc/99/70/86/522997086.db2.gz LBKFEXQSUGZVIV-ZBLYBZFDSA-N 2 2 478.637 4.483 40 0 biogenic,in-vitro JIABLP COc1ccc(C[N@@H+]2CCC[C@@H](c3cc(N(C)C)nc(-c4cccnc4)n3)C2)cc1Cn1cc[nH+]c1 ZINC000257316512 570143564 /nfs/dbraw/zinc/14/35/64/570143564.db2.gz VFXFBGYYRZZXJT-HSZRJFAPSA-N 2 2 483.620 4.238 40 0 JIABLP CCc1[nH+]ccn1-c1ccc(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCC[C@H]4[NH2+][C@H]3Cc2ccccc2)cn1 ZINC000257323925 570145608 /nfs/dbraw/zinc/14/56/08/570145608.db2.gz WMLRCPWKMWWMJQ-KGRBZTTASA-N 2 2 455.606 4.186 40 0 JIABLP COc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NCCC[NH+](C)C)n2)cc1F ZINC000329020831 570181963 /nfs/dbraw/zinc/18/19/63/570181963.db2.gz ODJATLCHFJVOEZ-UHFFFAOYSA-N 2 2 479.478 4.141 40 0 JIABLP CC(C)c1[nH+]ccn1-c1cccc([C@@H]2CCCN2C(=O)C2CC[NH+](CCc3ccccn3)CC2)n1 ZINC000257317945 570143931 /nfs/dbraw/zinc/14/39/31/570143931.db2.gz VLVFCURNIOWRTL-VWLOTQADSA-N 2 2 472.637 4.404 40 0 JIABLP CCc1[nH]c(C[N@@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)c(C)[nH+]1 ZINC000257334920 570148979 /nfs/dbraw/zinc/14/89/79/570148979.db2.gz YHVXXDWICJMSNN-SANMLTNESA-N 2 2 489.060 4.152 40 0 JIABLP CCc1[nH]c(C[N@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)c(C)[nH+]1 ZINC000257334920 570148980 /nfs/dbraw/zinc/14/89/80/570148980.db2.gz YHVXXDWICJMSNN-SANMLTNESA-N 2 2 489.060 4.152 40 0 JIABLP O=c1c(-c2ccccc2C[NH+]2CCOCC2)ccc2n1C[C@H]1C[C@@H]2C[N@H+](Cc2cccs2)C1 ZINC000020503632 527448915 /nfs/dbraw/zinc/44/89/15/527448915.db2.gz KZBINLZMJDLONG-RBBKRZOGSA-N 2 2 461.631 4.028 40 0 biogenic,in-vitro JIABLP O=c1c(-c2ccccc2C[NH+]2CCOCC2)ccc2n1C[C@H]1C[C@@H]2C[N@@H+](Cc2cccs2)C1 ZINC000020503632 527448923 /nfs/dbraw/zinc/44/89/23/527448923.db2.gz KZBINLZMJDLONG-RBBKRZOGSA-N 2 2 461.631 4.028 40 0 biogenic,in-vitro JIABLP O=C(NCc1cccc(C[NH+]2CCOCC2)c1)C1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000038831349 569808652 /nfs/dbraw/zinc/80/86/52/569808652.db2.gz SSOHQSCVAFDMCI-UHFFFAOYSA-N 2 2 476.448 4.354 40 0 JIABLP CC(=O)N1CC[NH+]([C@H]2CC[N@H+](Cc3cc(C(C)(C)C)ccc3OCc3ccccc3)CC[C@@H]2O)CC1 ZINC000257209530 570110807 /nfs/dbraw/zinc/11/08/07/570110807.db2.gz BQTKTHAFFKVPNU-NSOVKSMOSA-N 2 2 493.692 4.053 40 0 JIABLP C[N@H+](Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3[NH2+]Cc2ccc(-c3ccccc3)cc2)nn1)Cc1ccccc1 ZINC000005412523 523491325 /nfs/dbraw/zinc/49/13/25/523491325.db2.gz JHURESLPOMSANG-VZNYXHRGSA-N 2 2 495.627 4.074 40 0 biogenic,in-vitro JIABLP C[N@@H+](Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3[NH2+]Cc2ccc(-c3ccccc3)cc2)nn1)Cc1ccccc1 ZINC000005412523 523491331 /nfs/dbraw/zinc/49/13/31/523491331.db2.gz JHURESLPOMSANG-VZNYXHRGSA-N 2 2 495.627 4.074 40 0 biogenic,in-vitro JIABLP CC1=C(C(=O)N2CC[NH+](Cc3ccccc3)CC2)[C@H](c2ccc(O)cc2)n2c3ccccc3[nH+]c2N1 ZINC000022716323 555947715 /nfs/dbraw/zinc/94/77/15/555947715.db2.gz DNEAOHXFRQAQMU-MHZLTWQESA-N 2 2 479.584 4.375 40 0 JIABLP COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3[N@@H+]2CC(=O)Nc2ccc3c(c2)[nH+]c(C)n3C)c1 ZINC000257302042 570139037 /nfs/dbraw/zinc/13/90/37/570139037.db2.gz SBEFJDNEJHXZGW-VBOOUTDYSA-N 2 2 489.620 4.093 40 0 JIABLP COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3[N@H+]2CC(=O)Nc2ccc3c(c2)[nH+]c(C)n3C)c1 ZINC000257302042 570139038 /nfs/dbraw/zinc/13/90/38/570139038.db2.gz SBEFJDNEJHXZGW-VBOOUTDYSA-N 2 2 489.620 4.093 40 0 JIABLP O=C(NCc1cccc(C[NH+]2CCOCC2)c1)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000038831752 569808532 /nfs/dbraw/zinc/80/85/32/569808532.db2.gz XFKQLOBLSHDMCS-UHFFFAOYSA-N 2 2 455.602 4.007 40 0 JIABLP O=C(NCc1cccc(C[NH+]2CCOCC2)c1)c1ccc(C[N@H+]2CCc3ccccc3C2)cc1 ZINC000038831752 569808534 /nfs/dbraw/zinc/80/85/34/569808534.db2.gz XFKQLOBLSHDMCS-UHFFFAOYSA-N 2 2 455.602 4.007 40 0 JIABLP C[N@H+](C1CCOCC1)[C@H]1CC[NH+](Cc2cc(Cl)ccc2OCc2ccccc2)CC[C@@H]1O ZINC000257335086 570149050 /nfs/dbraw/zinc/14/90/50/570149050.db2.gz YIPZNHSAYTVUCO-DQEYMECFSA-N 2 2 459.030 4.355 40 0 JIABLP C[N@@H+](C1CCOCC1)[C@H]1CC[NH+](Cc2cc(Cl)ccc2OCc2ccccc2)CC[C@@H]1O ZINC000257335086 570149052 /nfs/dbraw/zinc/14/90/52/570149052.db2.gz YIPZNHSAYTVUCO-DQEYMECFSA-N 2 2 459.030 4.355 40 0 JIABLP C[NH+](C1CCOCC1)[C@H]1CC[N@H+](Cc2cc(Cl)ccc2OCc2ccccc2)CC[C@@H]1O ZINC000257335086 570149054 /nfs/dbraw/zinc/14/90/54/570149054.db2.gz YIPZNHSAYTVUCO-DQEYMECFSA-N 2 2 459.030 4.355 40 0 JIABLP C[NH+](C1CCOCC1)[C@H]1CC[N@@H+](Cc2cc(Cl)ccc2OCc2ccccc2)CC[C@@H]1O ZINC000257335086 570149056 /nfs/dbraw/zinc/14/90/56/570149056.db2.gz YIPZNHSAYTVUCO-DQEYMECFSA-N 2 2 459.030 4.355 40 0 JIABLP Cc1ccc(CNc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NCCC[NH+](C)C)n2)cc1 ZINC000328971229 570179972 /nfs/dbraw/zinc/17/99/72/570179972.db2.gz DOEQEKQUZSYWGN-UHFFFAOYSA-N 2 2 459.516 4.170 40 0 JIABLP O=C(c1cccc(C[NH+]2CCOCC2)c1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020491985 526755334 /nfs/dbraw/zinc/75/53/34/526755334.db2.gz PTMDRVXXTQSLIT-UHFFFAOYSA-N 2 2 455.602 4.066 40 0 JIABLP CCOC(=O)c1c(NC(=O)C[N@H+]2C[C@H](C)C[C@H](C)C2)sc2c1CC[NH+](Cc1ccccc1)C2 ZINC000022705972 555943211 /nfs/dbraw/zinc/94/32/11/555943211.db2.gz IHTFCKCMSUHVFC-KDURUIRLSA-N 2 2 469.651 4.400 40 0 JIABLP CCOC(=O)c1c(NC(=O)C[N@@H+]2C[C@H](C)C[C@H](C)C2)sc2c1CC[NH+](Cc1ccccc1)C2 ZINC000022705972 555943212 /nfs/dbraw/zinc/94/32/12/555943212.db2.gz IHTFCKCMSUHVFC-KDURUIRLSA-N 2 2 469.651 4.400 40 0 JIABLP CCOC(=O)c1c(NC(=O)C[NH+]2C[C@H](C)C[C@H](C)C2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000022705972 555943215 /nfs/dbraw/zinc/94/32/15/555943215.db2.gz IHTFCKCMSUHVFC-KDURUIRLSA-N 2 2 469.651 4.400 40 0 JIABLP CCOC(=O)c1c(NC(=O)C[NH+]2C[C@H](C)C[C@H](C)C2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000022705972 555943217 /nfs/dbraw/zinc/94/32/17/555943217.db2.gz IHTFCKCMSUHVFC-KDURUIRLSA-N 2 2 469.651 4.400 40 0 JIABLP CCOc1cc(C[NH2+]CC[NH2+]C[C@@H](C)O)cc(Br)c1OCc1ccccc1Cl ZINC000023471962 556073949 /nfs/dbraw/zinc/07/39/49/556073949.db2.gz IXZGPKOPKATEJF-OAHLLOKOSA-N 2 2 471.823 4.140 40 0 JIABLP O=C(NCc1cccc(C[NH+]2CCOCC2)c1)C1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1 ZINC000038831329 569808519 /nfs/dbraw/zinc/80/85/19/569808519.db2.gz MFTNXOXXPZIIEB-UHFFFAOYSA-N 2 2 476.448 4.354 40 0 JIABLP O=C(NCc1ccc(C[NH+]2CCOCC2)cc1)C1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000038831343 569808594 /nfs/dbraw/zinc/80/85/94/569808594.db2.gz IIOKYZLCKUENQJ-UHFFFAOYSA-N 2 2 476.448 4.354 40 0 JIABLP Cc1cccc(OC[C@]2(O)COCC[N@@H+](Cc3ccc(OCCn4cc[nH+]c4C(C)C)cc3)C2)c1 ZINC000257237441 570119351 /nfs/dbraw/zinc/11/93/51/570119351.db2.gz HGMCTDPGHRUCLJ-MUUNZHRXSA-N 2 2 479.621 4.036 40 0 JIABLP Cc1cccc(OC[C@]2(O)COCC[N@H+](Cc3ccc(OCCn4cc[nH+]c4C(C)C)cc3)C2)c1 ZINC000257237441 570119353 /nfs/dbraw/zinc/11/93/53/570119353.db2.gz HGMCTDPGHRUCLJ-MUUNZHRXSA-N 2 2 479.621 4.036 40 0 JIABLP C[N@H+](Cc1cc(Cl)ccc1OCc1ccccc1)[C@@H]1CCCC[C@@H]([NH+]2CCOCC2)[C@@H]1O ZINC000257307368 570140562 /nfs/dbraw/zinc/14/05/62/570140562.db2.gz SYIDNJTXLAZJKY-DGWZTRNLSA-N 2 2 459.030 4.355 40 0 JIABLP C[N@@H+](Cc1cc(Cl)ccc1OCc1ccccc1)[C@@H]1CCCC[C@@H]([NH+]2CCOCC2)[C@@H]1O ZINC000257307368 570140563 /nfs/dbraw/zinc/14/05/63/570140563.db2.gz SYIDNJTXLAZJKY-DGWZTRNLSA-N 2 2 459.030 4.355 40 0 JIABLP FC(F)(F)Oc1cccc(-c2cc(NCCC3CC[NH2+]CC3)nc(NC3CCCCC3)[nH+]2)c1 ZINC000328975435 570180262 /nfs/dbraw/zinc/18/02/62/570180262.db2.gz FKHUGSKGXLYFKS-UHFFFAOYSA-N 2 2 463.548 4.432 40 0 JIABLP Cc1ccccc1CNc1cc(-c2cccc(OC(F)(F)F)c2)[nH+]c(NCCC[NH+](C)C)n1 ZINC000329012044 570181482 /nfs/dbraw/zinc/18/14/82/570181482.db2.gz MHRJBNKWQOGUBW-UHFFFAOYSA-N 2 2 459.516 4.170 40 0 JIABLP C[NH+](C)CCCNc1nc(Nc2ccc(C(F)(F)F)cc2Br)cc(C2CC2)[nH+]1 ZINC000329013960 570181689 /nfs/dbraw/zinc/18/16/89/570181689.db2.gz MSRFGHYVQNFGPH-UHFFFAOYSA-N 2 2 458.326 4.086 40 0 JIABLP COc1ccccc1N1CC[NH+](Cc2coc(=O)c(C[N@@H+]3C[C@]4(C)C[C@H]3CC(C)(C)C4)c2O)CC1 ZINC000101363869 569794384 /nfs/dbraw/zinc/79/43/84/569794384.db2.gz IIKSPZGJTMRCLP-LYZGTLIUSA-N 2 2 481.637 4.077 40 0 JIABLP COc1ccccc1N1CC[NH+](Cc2coc(=O)c(C[N@H+]3C[C@]4(C)C[C@H]3CC(C)(C)C4)c2O)CC1 ZINC000101363869 569794385 /nfs/dbraw/zinc/79/43/85/569794385.db2.gz IIKSPZGJTMRCLP-LYZGTLIUSA-N 2 2 481.637 4.077 40 0 JIABLP O=C(NCc1ccc(C[NH+]2CCOCC2)cc1)C1CC[NH+](Cc2c(Cl)cccc2Cl)CC1 ZINC000038831353 569808649 /nfs/dbraw/zinc/80/86/49/569808649.db2.gz BKGOEWTYWQTTCO-UHFFFAOYSA-N 2 2 476.448 4.354 40 0 JIABLP COC1(COc2ccc(C)cc2C)CC[NH+](Cc2ccc(OCC[NH+]3CCOCC3)cc2)CC1 ZINC000257299322 570138243 /nfs/dbraw/zinc/13/82/43/570138243.db2.gz RPOCLRAUCJYXBF-UHFFFAOYSA-N 2 2 468.638 4.074 40 0 JIABLP COCCNc1[nH+]c(C2CC[NH+](CC(=O)Nc3ccc4c(c3)OCCCO4)CC2)cc2ccccc21 ZINC000257315584 570143242 /nfs/dbraw/zinc/14/32/42/570143242.db2.gz VCBFNCHNOJKKNA-UHFFFAOYSA-N 2 2 490.604 4.273 40 0 JIABLP Cc1cc(OC[C@]2(CC(=O)N3CC[NH+](C)CC3)CCC[N@H+](Cc3ccc(F)cn3)C2)ccc1Cl ZINC000257325784 570146279 /nfs/dbraw/zinc/14/62/79/570146279.db2.gz WUKYKMCHGXTUMD-SANMLTNESA-N 2 2 489.035 4.008 40 0 JIABLP Cc1cc(OC[C@]2(CC(=O)N3CC[NH+](C)CC3)CCC[N@@H+](Cc3ccc(F)cn3)C2)ccc1Cl ZINC000257325784 570146281 /nfs/dbraw/zinc/14/62/81/570146281.db2.gz WUKYKMCHGXTUMD-SANMLTNESA-N 2 2 489.035 4.008 40 0 JIABLP COc1cc(C[NH2+]CC[NH2+]C[C@H](C)O)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000023469511 556073542 /nfs/dbraw/zinc/07/35/42/556073542.db2.gz SYJVZADRYXQECM-ZDUSSCGKSA-N 2 2 492.241 4.404 40 0 JIABLP CCc1[nH+]c2ccccc2n1CC(=O)NC[C@@]1(c2ccccc2)CC[C@H](O)[C@@H]([NH+]2CCCC2)CC1 ZINC000257274979 570131079 /nfs/dbraw/zinc/13/10/79/570131079.db2.gz NNMHWUZUWKKLRH-ZEZDXWPOSA-N 2 2 474.649 4.052 40 0 JIABLP COCCNc1nc([C@@H]2CCC[N@H+](CC(=O)Nc3ccc4c(c3)[nH+]c(C)n4C)C2)cc2ccccc21 ZINC000257316050 570143295 /nfs/dbraw/zinc/14/32/95/570143295.db2.gz VDXLSUHWUBQQPB-OAQYLSRUSA-N 2 2 486.620 4.306 40 0 JIABLP COCCNc1nc([C@@H]2CCC[N@@H+](CC(=O)Nc3ccc4c(c3)[nH+]c(C)n4C)C2)cc2ccccc21 ZINC000257316050 570143296 /nfs/dbraw/zinc/14/32/96/570143296.db2.gz VDXLSUHWUBQQPB-OAQYLSRUSA-N 2 2 486.620 4.306 40 0 JIABLP COc1cc(C[NH2+]CC[NH2+]C[C@@H](C)O)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000023469509 556073524 /nfs/dbraw/zinc/07/35/24/556073524.db2.gz SYJVZADRYXQECM-CYBMUJFWSA-N 2 2 492.241 4.404 40 0 JIABLP COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@@H]([NH2+]CCCn3cc[nH+]c3)C[C@@H](c3ccccc3)N21 ZINC000035424182 560081129 /nfs/dbraw/zinc/08/11/29/560081129.db2.gz YSDNAYOWBAIYNF-VPIUVCPKSA-N 2 2 483.616 4.389 40 0 biogenic,in-vitro JIABLP CC(=O)N1CC[NH+]([C@H]2CC[N@H+](Cc3ccc(C(C)(C)C)cc3OCc3ccccc3)CC[C@@H]2O)CC1 ZINC000257322111 570145029 /nfs/dbraw/zinc/14/50/29/570145029.db2.gz WEQOBCGQJYLWQF-NSOVKSMOSA-N 2 2 493.692 4.053 40 0 JIABLP CC(=O)N1CC[NH+]([C@H]2CC[N@@H+](Cc3ccc(C(C)(C)C)cc3OCc3ccccc3)CC[C@@H]2O)CC1 ZINC000257322111 570145030 /nfs/dbraw/zinc/14/50/30/570145030.db2.gz WEQOBCGQJYLWQF-NSOVKSMOSA-N 2 2 493.692 4.053 40 0 JIABLP CCOc1cc(C[NH2+]CC[NH2+]C[C@@H](C)O)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000023471895 556073960 /nfs/dbraw/zinc/07/39/60/556073960.db2.gz MYZZLOZYKBCCNN-OAHLLOKOSA-N 2 2 471.823 4.140 40 0 JIABLP C[C@]12C[C@H](CC(C)(C)C1)[N@H+](Cc1c(O)c(C[NH+]3CCN(c4ccccc4)CC3)coc1=O)C2 ZINC000101363715 569794341 /nfs/dbraw/zinc/79/43/41/569794341.db2.gz DRHILAFDRGWNIH-CUNXSJBXSA-N 2 2 451.611 4.068 40 0 JIABLP C[C@]12C[C@H](CC(C)(C)C1)[N@@H+](Cc1c(O)c(C[NH+]3CCN(c4ccccc4)CC3)coc1=O)C2 ZINC000101363715 569794342 /nfs/dbraw/zinc/79/43/42/569794342.db2.gz DRHILAFDRGWNIH-CUNXSJBXSA-N 2 2 451.611 4.068 40 0 JIABLP Cc1[nH+]c2cc(NC(=O)C[N@@H+]3[C@H](c4ccc(F)cc4)C[C@]4(C)NC(=O)CCCC[C@H]34)ccc2n1C ZINC000257203085 570108729 /nfs/dbraw/zinc/10/87/29/570108729.db2.gz AOQFHBZAVQGCDO-DPZBCOQUSA-N 2 2 477.584 4.224 40 0 JIABLP Cc1[nH+]c2cc(NC(=O)C[N@H+]3[C@H](c4ccc(F)cc4)C[C@]4(C)NC(=O)CCCC[C@H]34)ccc2n1C ZINC000257203085 570108730 /nfs/dbraw/zinc/10/87/30/570108730.db2.gz AOQFHBZAVQGCDO-DPZBCOQUSA-N 2 2 477.584 4.224 40 0 JIABLP CC(=O)N1CCCCC[C@H]2[C@@H]1[C@H](c1ccccc1)C[N@@H+]2CC(=O)Nc1ccc2[nH]c(C)[nH+]c2c1 ZINC000257238841 570119953 /nfs/dbraw/zinc/11/99/53/570119953.db2.gz HMSXTCBCFPTLCY-LNBJVWSJSA-N 2 2 459.594 4.069 40 0 JIABLP CC(=O)N1CCCCC[C@H]2[C@@H]1[C@H](c1ccccc1)C[N@H+]2CC(=O)Nc1ccc2[nH]c(C)[nH+]c2c1 ZINC000257238841 570119954 /nfs/dbraw/zinc/11/99/54/570119954.db2.gz HMSXTCBCFPTLCY-LNBJVWSJSA-N 2 2 459.594 4.069 40 0 JIABLP Cc1[nH]c2ccc(NC(=O)C[N@H+]3CC[C@@]4(C)[C@@H]3CCCCC(=O)N4Cc3ccc(F)cc3)cc2[nH+]1 ZINC000257249210 570122864 /nfs/dbraw/zinc/12/28/64/570122864.db2.gz JHHMKTDUDWSKDC-IGKIAQTJSA-N 2 2 477.584 4.385 40 0 JIABLP COc1ccc(C[N@@H+]2CCC[C@H](c3cc(N(C)C)nc(-c4cccnc4)n3)C2)cc1Cn1cc[nH+]c1 ZINC000257316513 570143552 /nfs/dbraw/zinc/14/35/52/570143552.db2.gz VFXFBGYYRZZXJT-QHCPKHFHSA-N 2 2 483.620 4.238 40 0 JIABLP Cc1cc(Br)cc(C)c1Nc1cc(-c2ccccc2)[nH+]c(NCCC[NH+](C)C)n1 ZINC000328989642 570180819 /nfs/dbraw/zinc/18/08/19/570180819.db2.gz ILARVOABFOEAHK-UHFFFAOYSA-N 2 2 454.416 4.474 40 0 JIABLP C[NH+](C)CCCNc1nc(NCc2cc(F)cc(F)c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329012690 570181644 /nfs/dbraw/zinc/18/16/44/570181644.db2.gz MMEALIMARCIHTN-UHFFFAOYSA-N 2 2 481.469 4.140 40 0 JIABLP C[NH+](C)CCCNc1nc(NCc2cccc(F)c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329063799 570183468 /nfs/dbraw/zinc/18/34/68/570183468.db2.gz XFERZRVBXLPWPR-UHFFFAOYSA-N 2 2 463.479 4.001 40 0 JIABLP COc1cc2c(cc1OC)C[N@H+](Cc1coc(=O)c(C[NH+]3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c1O)CC2 ZINC000100797002 569770207 /nfs/dbraw/zinc/77/02/07/569770207.db2.gz KNCQWONQTIZHHT-KMRXNPHXSA-N 2 2 482.621 4.322 40 0 JIABLP COc1cc2c(cc1OC)C[N@@H+](Cc1coc(=O)c(C[NH+]3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c1O)CC2 ZINC000100797002 569770208 /nfs/dbraw/zinc/77/02/08/569770208.db2.gz KNCQWONQTIZHHT-KMRXNPHXSA-N 2 2 482.621 4.322 40 0 JIABLP COc1cc2c(cc1OC)C[NH+](Cc1coc(=O)c(C[N@@H+]3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c1O)CC2 ZINC000100797002 569770209 /nfs/dbraw/zinc/77/02/09/569770209.db2.gz KNCQWONQTIZHHT-KMRXNPHXSA-N 2 2 482.621 4.322 40 0 JIABLP COc1cc2c(cc1OC)C[NH+](Cc1coc(=O)c(C[N@H+]3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c1O)CC2 ZINC000100797002 569770210 /nfs/dbraw/zinc/77/02/10/569770210.db2.gz KNCQWONQTIZHHT-KMRXNPHXSA-N 2 2 482.621 4.322 40 0 JIABLP COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@H]([NH2+]CCc3c[nH]c[nH+]3)C[C@@H](c3ccccc3F)N21 ZINC000020504090 523806883 /nfs/dbraw/zinc/80/68/83/523806883.db2.gz KVICJBLFDNXICL-JBSJPJJHSA-N 2 2 487.579 4.207 40 0 biogenic,in-vitro JIABLP COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@H]([NH2+]CCc3c[nH+]c[nH]3)C[C@@H](c3ccccc3F)N21 ZINC000020504090 523806887 /nfs/dbraw/zinc/80/68/87/523806887.db2.gz KVICJBLFDNXICL-JBSJPJJHSA-N 2 2 487.579 4.207 40 0 biogenic,in-vitro JIABLP CCOc1cc(C[NH2+]CC[NH2+]CCO)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000023471933 556073891 /nfs/dbraw/zinc/07/38/91/556073891.db2.gz JKOYWIHJFOJZNN-UHFFFAOYSA-N 2 2 492.241 4.405 40 0 JIABLP Cc1cccc(CNc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NCCC[NH+](C)C)n2)c1 ZINC000328974875 570180101 /nfs/dbraw/zinc/18/01/01/570180101.db2.gz FHIFZMRWJPPCAM-UHFFFAOYSA-N 2 2 459.516 4.170 40 0 JIABLP C[NH+]1CCN(c2ccc(-c3noc([C@@H]4CCC[N@@H+]4Cc4ccc(C(F)(F)F)cc4)n3)cn2)CC1 ZINC000049155147 523923250 /nfs/dbraw/zinc/92/32/50/523923250.db2.gz PUOOBSCPEIABAH-FQEVSTJZSA-N 2 2 472.515 4.239 40 0 biogenic,in-vitro JIABLP C[NH+]1CCN(c2ccc(-c3noc([C@@H]4CCC[N@H+]4Cc4ccc(C(F)(F)F)cc4)n3)cn2)CC1 ZINC000049155147 523923253 /nfs/dbraw/zinc/92/32/53/523923253.db2.gz PUOOBSCPEIABAH-FQEVSTJZSA-N 2 2 472.515 4.239 40 0 biogenic,in-vitro JIABLP CCCc1[nH+]c2ccccc2n1CC(=O)NC[C@@]1(c2ccccc2)CC[C@H](O)[C@@H]([NH+]2CCCC2)CC1 ZINC000257301931 570139060 /nfs/dbraw/zinc/13/90/60/570139060.db2.gz SAPPGXUNZHXRET-VWYPKUQYSA-N 2 2 488.676 4.442 40 0 JIABLP Cc1[nH]c2ccc(NC(=O)C[N@@H+]3CC[C@@H]4[C@@H]3CCCCC(=O)N4Cc3cccc(C)c3)cc2[nH+]1 ZINC000257313463 570142595 /nfs/dbraw/zinc/14/25/95/570142595.db2.gz USPAEKQTYWBPBV-LOSJGSFVSA-N 2 2 459.594 4.164 40 0 JIABLP Cc1[nH]c2ccc(NC(=O)C[N@H+]3CC[C@@H]4[C@@H]3CCCCC(=O)N4Cc3cccc(C)c3)cc2[nH+]1 ZINC000257313463 570142596 /nfs/dbraw/zinc/14/25/96/570142596.db2.gz USPAEKQTYWBPBV-LOSJGSFVSA-N 2 2 459.594 4.164 40 0 JIABLP CC(C)c1[nH+]ccn1-c1cccc([C@H]2CCCN2C(=O)C2CC[NH+](CCc3ccccn3)CC2)n1 ZINC000257317944 570143976 /nfs/dbraw/zinc/14/39/76/570143976.db2.gz VLVFCURNIOWRTL-RUZDIDTESA-N 2 2 472.637 4.404 40 0 JIABLP CCc1[nH]c(C[N@@H+]2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)c(C)[nH+]1 ZINC000257334919 570149043 /nfs/dbraw/zinc/14/90/43/570149043.db2.gz YHVXXDWICJMSNN-AREMUKBSSA-N 2 2 489.060 4.152 40 0 JIABLP CCc1[nH]c(C[N@H+]2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)c(C)[nH+]1 ZINC000257334919 570149045 /nfs/dbraw/zinc/14/90/45/570149045.db2.gz YHVXXDWICJMSNN-AREMUKBSSA-N 2 2 489.060 4.152 40 0 JIABLP O=c1c(-c2ccccc2C[NH+]2CCOCC2)ccc2n1C[C@H]1C[C@@H]2C[N@H+](CC2CCCCC2)C1 ZINC000020503641 527449537 /nfs/dbraw/zinc/44/95/37/527449537.db2.gz ZNTAREZEMYPAPG-UKILVPOCSA-N 2 2 461.650 4.347 40 0 biogenic,in-vitro JIABLP O=c1c(-c2ccccc2C[NH+]2CCOCC2)ccc2n1C[C@H]1C[C@@H]2C[N@@H+](CC2CCCCC2)C1 ZINC000020503641 527449541 /nfs/dbraw/zinc/44/95/41/527449541.db2.gz ZNTAREZEMYPAPG-UKILVPOCSA-N 2 2 461.650 4.347 40 0 biogenic,in-vitro JIABLP C[C@@]12C[C@@H](CC(C)(C)C1)[N@H+](Cc1c(O)c(C[NH+]3CCN(c4ccccc4)CC3)coc1=O)C2 ZINC000101363717 569794394 /nfs/dbraw/zinc/79/43/94/569794394.db2.gz DRHILAFDRGWNIH-AJTFRIOCSA-N 2 2 451.611 4.068 40 0 JIABLP C[C@@]12C[C@@H](CC(C)(C)C1)[N@@H+](Cc1c(O)c(C[NH+]3CCN(c4ccccc4)CC3)coc1=O)C2 ZINC000101363717 569794395 /nfs/dbraw/zinc/79/43/95/569794395.db2.gz DRHILAFDRGWNIH-AJTFRIOCSA-N 2 2 451.611 4.068 40 0 JIABLP COCCNc1nc([C@H]2CCC[N@H+](CC(=O)Nc3ccc4c(c3)[nH+]c(C)n4C)C2)cc2ccccc21 ZINC000257316049 570143301 /nfs/dbraw/zinc/14/33/01/570143301.db2.gz VDXLSUHWUBQQPB-NRFANRHFSA-N 2 2 486.620 4.306 40 0 JIABLP COCCNc1nc([C@H]2CCC[N@@H+](CC(=O)Nc3ccc4c(c3)[nH+]c(C)n4C)C2)cc2ccccc21 ZINC000257316049 570143302 /nfs/dbraw/zinc/14/33/02/570143302.db2.gz VDXLSUHWUBQQPB-NRFANRHFSA-N 2 2 486.620 4.306 40 0 JIABLP O=C(NC[C@H]1C[C@@H]2CC[N@@H+]1C[C@@H]2C[NH+]1CCc2ccccc2C1)c1ccc(C(F)(F)F)cc1 ZINC000012602404 195047556 /nfs/dbraw/zinc/04/75/56/195047556.db2.gz KMKFFZIYKPJAJJ-ODGPQVTHSA-N 2 2 457.540 4.204 40 0 biogenic,in-vitro JIABLP O=C(NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2C[NH+]1CCc2ccccc2C1)c1ccc(C(F)(F)F)cc1 ZINC000012602404 195047559 /nfs/dbraw/zinc/04/75/59/195047559.db2.gz KMKFFZIYKPJAJJ-ODGPQVTHSA-N 2 2 457.540 4.204 40 0 biogenic,in-vitro JIABLP O=C(NC[C@H]1C[C@@H]2CC[NH+]1C[C@@H]2C[N@@H+]1CCc2ccccc2C1)c1ccc(C(F)(F)F)cc1 ZINC000012602404 195047561 /nfs/dbraw/zinc/04/75/61/195047561.db2.gz KMKFFZIYKPJAJJ-ODGPQVTHSA-N 2 2 457.540 4.204 40 0 biogenic,in-vitro JIABLP O=C(NC[C@H]1C[C@@H]2CC[NH+]1C[C@@H]2C[N@H+]1CCc2ccccc2C1)c1ccc(C(F)(F)F)cc1 ZINC000012602404 195047563 /nfs/dbraw/zinc/04/75/63/195047563.db2.gz KMKFFZIYKPJAJJ-ODGPQVTHSA-N 2 2 457.540 4.204 40 0 biogenic,in-vitro JIABLP O=c1c(-c2ccccc2C[NH+]2CCOCC2)ccc2n1C[C@H]1C[C@@H]2C[N@H+](Cc2ccc(F)cc2)C1 ZINC000020503634 527449745 /nfs/dbraw/zinc/44/97/45/527449745.db2.gz CLFKOJSEYCIYHT-LADGPHEKSA-N 2 2 473.592 4.106 40 0 biogenic,in-vitro JIABLP O=c1c(-c2ccccc2C[NH+]2CCOCC2)ccc2n1C[C@H]1C[C@@H]2C[N@@H+](Cc2ccc(F)cc2)C1 ZINC000020503634 527449749 /nfs/dbraw/zinc/44/97/49/527449749.db2.gz CLFKOJSEYCIYHT-LADGPHEKSA-N 2 2 473.592 4.106 40 0 biogenic,in-vitro JIABLP CCOc1cc(C[NH2+]CCC[NH+]2CCOCC2)cc(Br)c1OCc1ccccc1F ZINC000022074086 555870953 /nfs/dbraw/zinc/87/09/53/555870953.db2.gz VNJKTCAAXCDCEL-UHFFFAOYSA-N 2 2 481.406 4.378 40 0 JIABLP CCOc1cc(C[NH2+]CC[NH2+]C[C@H](C)O)cc(Br)c1OCc1ccccc1Cl ZINC000023471964 556073841 /nfs/dbraw/zinc/07/38/41/556073841.db2.gz IXZGPKOPKATEJF-HNNXBMFYSA-N 2 2 471.823 4.140 40 0 JIABLP COc1ccccc1N1CC[NH+](Cc2coc(=O)c(C[N@@H+]3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c2O)CC1 ZINC000101363868 569794403 /nfs/dbraw/zinc/79/44/03/569794403.db2.gz IIKSPZGJTMRCLP-KMRXNPHXSA-N 2 2 481.637 4.077 40 0 JIABLP COc1ccccc1N1CC[NH+](Cc2coc(=O)c(C[N@H+]3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c2O)CC1 ZINC000101363868 569794404 /nfs/dbraw/zinc/79/44/04/569794404.db2.gz IIKSPZGJTMRCLP-KMRXNPHXSA-N 2 2 481.637 4.077 40 0 JIABLP Cc1cccc(OC[C@@]2(O)COCC[N@@H+](Cc3ccc(OCCn4cc[nH+]c4C(C)C)cc3)C2)c1 ZINC000257237442 570119399 /nfs/dbraw/zinc/11/93/99/570119399.db2.gz HGMCTDPGHRUCLJ-NDEPHWFRSA-N 2 2 479.621 4.036 40 0 JIABLP Cc1cccc(OC[C@@]2(O)COCC[N@H+](Cc3ccc(OCCn4cc[nH+]c4C(C)C)cc3)C2)c1 ZINC000257237442 570119400 /nfs/dbraw/zinc/11/94/00/570119400.db2.gz HGMCTDPGHRUCLJ-NDEPHWFRSA-N 2 2 479.621 4.036 40 0 JIABLP C[NH+](C)CCCNc1nc(NCc2ccc(F)c(F)c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328965908 570179712 /nfs/dbraw/zinc/17/97/12/570179712.db2.gz CGDIGGLTAOPQKA-UHFFFAOYSA-N 2 2 481.469 4.140 40 0 JIABLP COC(=O)c1c(NC(=O)c2ccc(C[N@@H+]3CCc4ccccc4C3)cc2)sc2c1CC[NH+](C)C2 ZINC000020242030 555738337 /nfs/dbraw/zinc/73/83/37/555738337.db2.gz ZBZSEHSAWVZQHG-UHFFFAOYSA-N 2 2 475.614 4.333 40 0 JIABLP COC(=O)c1c(NC(=O)c2ccc(C[N@H+]3CCc4ccccc4C3)cc2)sc2c1CC[NH+](C)C2 ZINC000020242030 555738339 /nfs/dbraw/zinc/73/83/39/555738339.db2.gz ZBZSEHSAWVZQHG-UHFFFAOYSA-N 2 2 475.614 4.333 40 0 JIABLP COC(=O)c1c(NC(=O)c2ccc(C[NH+]3CCc4ccccc4C3)cc2)sc2c1CC[N@H+](C)C2 ZINC000020242030 555738340 /nfs/dbraw/zinc/73/83/40/555738340.db2.gz ZBZSEHSAWVZQHG-UHFFFAOYSA-N 2 2 475.614 4.333 40 0 JIABLP COC(=O)c1c(NC(=O)c2ccc(C[NH+]3CCc4ccccc4C3)cc2)sc2c1CC[N@@H+](C)C2 ZINC000020242030 555738343 /nfs/dbraw/zinc/73/83/43/555738343.db2.gz ZBZSEHSAWVZQHG-UHFFFAOYSA-N 2 2 475.614 4.333 40 0 JIABLP CCOc1cc(C[NH2+]CCC[NH+]2CCOCC2)cc(Br)c1OCc1ccccc1 ZINC000022074056 555870614 /nfs/dbraw/zinc/87/06/14/555870614.db2.gz IFTYVOVVCJAOOJ-UHFFFAOYSA-N 2 2 463.416 4.239 40 0 JIABLP C[N@H+](Cc1cc(CC2([NH2+]Cc3ccc(OC(F)(F)F)cc3)COC2)no1)Cc1ccccc1 ZINC000067898098 560050058 /nfs/dbraw/zinc/05/00/58/560050058.db2.gz QRMHWTZJFRRNEE-UHFFFAOYSA-N 2 2 461.484 4.307 40 0 biogenic,in-vitro JIABLP C[N@@H+](Cc1cc(CC2([NH2+]Cc3ccc(OC(F)(F)F)cc3)COC2)no1)Cc1ccccc1 ZINC000067898098 560050060 /nfs/dbraw/zinc/05/00/60/560050060.db2.gz QRMHWTZJFRRNEE-UHFFFAOYSA-N 2 2 461.484 4.307 40 0 biogenic,in-vitro JIABLP Cc1cc(OC[C@]2(O)CCC[N@H+](Cc3ccc(OCC[NH+]4CCOCC4)cc3)C2)cc(C)c1Cl ZINC000257289348 570135383 /nfs/dbraw/zinc/13/53/83/570135383.db2.gz PYFXHMKSUZJHTH-MHZLTWQESA-N 2 2 489.056 4.074 40 0 JIABLP Cc1cc(OC[C@]2(O)CCC[N@@H+](Cc3ccc(OCC[NH+]4CCOCC4)cc3)C2)cc(C)c1Cl ZINC000257289348 570135385 /nfs/dbraw/zinc/13/53/85/570135385.db2.gz PYFXHMKSUZJHTH-MHZLTWQESA-N 2 2 489.056 4.074 40 0 JIABLP O[C@@H]1[C@@H]([NH+]2CCC(Cc3ccccc3)CC2)[C@@H]2OC[C@@H](O2)[C@H]1[NH2+]Cc1ccc(-c2ccccc2)cc1 ZINC000067879392 560049224 /nfs/dbraw/zinc/04/92/24/560049224.db2.gz PLNZGGHYYTXKSZ-NZUWZFMJSA-N 2 2 484.640 4.251 40 0 biogenic,in-vitro JIABLP COCCNc1[nH+]c(C2CC[NH+](CC(=O)Nc3nc(C)c(C)s3)CC2)cc2ccccc21 ZINC000257218514 570113747 /nfs/dbraw/zinc/11/37/47/570113747.db2.gz DDKDXZDOLGLRLS-UHFFFAOYSA-N 2 2 453.612 4.185 40 0 JIABLP CCCc1ccc(OCc2ccccc2)c(C[N@H+](C)[C@@H]2CCC[C@@H]([NH+]3CCN(C(C)=O)CC3)[C@@H]2O)c1 ZINC000257222080 570114755 /nfs/dbraw/zinc/11/47/55/570114755.db2.gz DRUVSHIXEWKULY-MUPNOLHXSA-N 2 2 493.692 4.096 40 0 JIABLP CCCc1ccc(OCc2ccccc2)c(C[N@@H+](C)[C@@H]2CCC[C@@H]([NH+]3CCN(C(C)=O)CC3)[C@@H]2O)c1 ZINC000257222080 570114756 /nfs/dbraw/zinc/11/47/56/570114756.db2.gz DRUVSHIXEWKULY-MUPNOLHXSA-N 2 2 493.692 4.096 40 0 JIABLP Cc1[nH]c2ccc(NC(=O)C[N@@H+]3CC[C@@]4(C)[C@@H]3CCCCC(=O)N4Cc3ccccc3)cc2[nH+]1 ZINC000257226160 570116028 /nfs/dbraw/zinc/11/60/28/570116028.db2.gz FJJSLXMWUTUKHI-IGKIAQTJSA-N 2 2 459.594 4.246 40 0 JIABLP Cc1[nH]c2ccc(NC(=O)C[N@H+]3CC[C@@]4(C)[C@@H]3CCCCC(=O)N4Cc3ccccc3)cc2[nH+]1 ZINC000257226160 570116029 /nfs/dbraw/zinc/11/60/29/570116029.db2.gz FJJSLXMWUTUKHI-IGKIAQTJSA-N 2 2 459.594 4.246 40 0 JIABLP C[NH+]1CCC([N@@H+]2C[C@@H]3C[C@H]2C(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ccccc2O3)CC1 ZINC000096111960 560061009 /nfs/dbraw/zinc/06/10/09/560061009.db2.gz ZTKFKYAJTCBUOK-UNMCSNQZSA-N 2 2 475.511 4.048 40 0 biogenic,in-vitro JIABLP C[NH+]1CCC([N@H+]2C[C@@H]3C[C@H]2C(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ccccc2O3)CC1 ZINC000096111960 560061010 /nfs/dbraw/zinc/06/10/10/560061010.db2.gz ZTKFKYAJTCBUOK-UNMCSNQZSA-N 2 2 475.511 4.048 40 0 biogenic,in-vitro JIABLP Cc1[nH]c2ccc(NC(=O)C[N@@H+]3CCC[C@]4(CN(c5ccc(Cl)cc5)C(=O)O4)CC3)cc2[nH+]1 ZINC000257316466 570143431 /nfs/dbraw/zinc/14/34/31/570143431.db2.gz VFSRMLICQWBIFJ-XMMPIXPASA-N 2 2 467.957 4.345 40 0 JIABLP Cc1[nH]c2ccc(NC(=O)C[N@H+]3CCC[C@]4(CN(c5ccc(Cl)cc5)C(=O)O4)CC3)cc2[nH+]1 ZINC000257316466 570143433 /nfs/dbraw/zinc/14/34/33/570143433.db2.gz VFSRMLICQWBIFJ-XMMPIXPASA-N 2 2 467.957 4.345 40 0 JIABLP C[NH+](C)CCCNc1nc(NCc2ccccc2F)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329007238 570181321 /nfs/dbraw/zinc/18/13/21/570181321.db2.gz LJTSAWILPGBGKC-UHFFFAOYSA-N 2 2 463.479 4.001 40 0 JIABLP COC[C@H]1CCC[N@@H+]1Cc1nc(C2(O)CC[NH+](Cc3ccc(C(F)(F)F)cc3)CC2)cs1 ZINC000225423341 560043015 /nfs/dbraw/zinc/04/30/15/560043015.db2.gz UIWHTWXJPGTJEF-LJQANCHMSA-N 2 2 469.573 4.256 40 0 biogenic,in-vitro JIABLP COC[C@H]1CCC[N@H+]1Cc1nc(C2(O)CC[NH+](Cc3ccc(C(F)(F)F)cc3)CC2)cs1 ZINC000225423341 560043016 /nfs/dbraw/zinc/04/30/16/560043016.db2.gz UIWHTWXJPGTJEF-LJQANCHMSA-N 2 2 469.573 4.256 40 0 biogenic,in-vitro JIABLP C[NH+](C)CCCNc1nc(NCc2ccc(F)cc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329023429 570182031 /nfs/dbraw/zinc/18/20/31/570182031.db2.gz OTHXGZSMINRQSK-UHFFFAOYSA-N 2 2 463.479 4.001 40 0 JIABLP CCOc1cc(C[NH2+]CCC[NH+]2CCOCC2)cc(Br)c1OCc1ccc(F)cc1 ZINC000022074080 555870969 /nfs/dbraw/zinc/87/09/69/555870969.db2.gz JEMBYLGAEOJQFM-UHFFFAOYSA-N 2 2 481.406 4.378 40 0 JIABLP CCOC(=O)c1c(NC(=O)C[NH+]2CCC(C)CC2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000022537698 555934208 /nfs/dbraw/zinc/93/42/08/555934208.db2.gz KPPSDPUSKAQSRN-UHFFFAOYSA-N 2 2 455.624 4.154 40 0 JIABLP CCOC(=O)c1c(NC(=O)C[NH+]2CCC(C)CC2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000022537698 555934211 /nfs/dbraw/zinc/93/42/11/555934211.db2.gz KPPSDPUSKAQSRN-UHFFFAOYSA-N 2 2 455.624 4.154 40 0 JIABLP COC[C@H]1CCC[N@@H+]1Cc1nc(C2(O)CC[NH+](Cc3ccccc3C(F)(F)F)CC2)cs1 ZINC000225423408 560043019 /nfs/dbraw/zinc/04/30/19/560043019.db2.gz CRSCCTVIZXJPIZ-GOSISDBHSA-N 2 2 469.573 4.256 40 0 biogenic,in-vitro JIABLP COC[C@H]1CCC[N@H+]1Cc1nc(C2(O)CC[NH+](Cc3ccccc3C(F)(F)F)CC2)cs1 ZINC000225423408 560043020 /nfs/dbraw/zinc/04/30/20/560043020.db2.gz CRSCCTVIZXJPIZ-GOSISDBHSA-N 2 2 469.573 4.256 40 0 biogenic,in-vitro JIABLP COc1cc2c(cc1OC)C[N@H+](Cc1coc(=O)c(C[NH+]3C[C@]4(C)C[C@H]3CC(C)(C)C4)c1O)CC2 ZINC000100797003 569770257 /nfs/dbraw/zinc/77/02/57/569770257.db2.gz KNCQWONQTIZHHT-LYZGTLIUSA-N 2 2 482.621 4.322 40 0 JIABLP COc1cc2c(cc1OC)C[N@@H+](Cc1coc(=O)c(C[NH+]3C[C@]4(C)C[C@H]3CC(C)(C)C4)c1O)CC2 ZINC000100797003 569770258 /nfs/dbraw/zinc/77/02/58/569770258.db2.gz KNCQWONQTIZHHT-LYZGTLIUSA-N 2 2 482.621 4.322 40 0 JIABLP COc1cc2c(cc1OC)C[NH+](Cc1coc(=O)c(C[N@@H+]3C[C@]4(C)C[C@H]3CC(C)(C)C4)c1O)CC2 ZINC000100797003 569770259 /nfs/dbraw/zinc/77/02/59/569770259.db2.gz KNCQWONQTIZHHT-LYZGTLIUSA-N 2 2 482.621 4.322 40 0 JIABLP COc1cc2c(cc1OC)C[NH+](Cc1coc(=O)c(C[N@H+]3C[C@]4(C)C[C@H]3CC(C)(C)C4)c1O)CC2 ZINC000100797003 569770260 /nfs/dbraw/zinc/77/02/60/569770260.db2.gz KNCQWONQTIZHHT-LYZGTLIUSA-N 2 2 482.621 4.322 40 0 JIABLP COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3[N@@H+]2CC(=O)Nc2ccc3[nH]c(C)[nH+]c3c2)c1 ZINC000257295162 570136939 /nfs/dbraw/zinc/13/69/39/570136939.db2.gz QXFZEZPGOUPTIU-DPZBCOQUSA-N 2 2 475.593 4.083 40 0 JIABLP COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3[N@H+]2CC(=O)Nc2ccc3[nH]c(C)[nH+]c3c2)c1 ZINC000257295162 570136940 /nfs/dbraw/zinc/13/69/40/570136940.db2.gz QXFZEZPGOUPTIU-DPZBCOQUSA-N 2 2 475.593 4.083 40 0 JIABLP COc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NCCC[NH+](C)C)n2)cc1OC ZINC000329001503 570181065 /nfs/dbraw/zinc/18/10/65/570181065.db2.gz KEXNFWNTCYBIKW-UHFFFAOYSA-N 2 2 491.514 4.010 40 0 JIABLP CCOC(=O)c1c(NC(=O)C[NH+]2C[C@H](C)C[C@@H](C)C2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000022705976 555943183 /nfs/dbraw/zinc/94/31/83/555943183.db2.gz IHTFCKCMSUHVFC-RTBURBONSA-N 2 2 469.651 4.400 40 0 JIABLP CCOC(=O)c1c(NC(=O)C[NH+]2C[C@H](C)C[C@@H](C)C2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000022705976 555943185 /nfs/dbraw/zinc/94/31/85/555943185.db2.gz IHTFCKCMSUHVFC-RTBURBONSA-N 2 2 469.651 4.400 40 0 JIABLP COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@@H]([NH2+]CC[NH+](C)C)C[C@@H](c3cccc(Cl)c3)N21 ZINC000022927042 555978225 /nfs/dbraw/zinc/97/82/25/555978225.db2.gz AGZAJTDEFNMORA-IODBPXAYSA-N 2 2 481.040 4.317 40 0 biogenic,in-vitro JIABLP CCCCC[C@]1(O)CC[N@H+](CC(=O)Nc2ccc3c(c2)[nH+]c(C)n3C)C[C@@H]1Oc1ccccc1 ZINC000257305579 570140044 /nfs/dbraw/zinc/14/00/44/570140044.db2.gz SQPRDMKDPJKIPD-BDYUSTAISA-N 2 2 464.610 4.285 40 0 JIABLP CCCCC[C@]1(O)CC[N@@H+](CC(=O)Nc2ccc3c(c2)[nH+]c(C)n3C)C[C@@H]1Oc1ccccc1 ZINC000257305579 570140045 /nfs/dbraw/zinc/14/00/45/570140045.db2.gz SQPRDMKDPJKIPD-BDYUSTAISA-N 2 2 464.610 4.285 40 0 JIABLP Cc1[nH]c2ccc(NC(=O)C[N@@H+]3CCC[C@@]4(CN(c5ccc(Cl)cc5)C(=O)O4)CC3)cc2[nH+]1 ZINC000257316465 570143487 /nfs/dbraw/zinc/14/34/87/570143487.db2.gz VFSRMLICQWBIFJ-DEOSSOPVSA-N 2 2 467.957 4.345 40 0 JIABLP Cc1[nH]c2ccc(NC(=O)C[N@H+]3CCC[C@@]4(CN(c5ccc(Cl)cc5)C(=O)O4)CC3)cc2[nH+]1 ZINC000257316465 570143489 /nfs/dbraw/zinc/14/34/89/570143489.db2.gz VFSRMLICQWBIFJ-DEOSSOPVSA-N 2 2 467.957 4.345 40 0 JIABLP CCOc1cc(C[NH2+]CC[NH2+]C[C@H](C)O)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000023471897 556073797 /nfs/dbraw/zinc/07/37/97/556073797.db2.gz MYZZLOZYKBCCNN-HNNXBMFYSA-N 2 2 471.823 4.140 40 0 JIABLP Cc1cc(OC[C@@]2(O)CCC[N@H+](Cc3ccc(OCC[NH+]4CCOCC4)cc3)C2)cc(C)c1Cl ZINC000257289347 570135411 /nfs/dbraw/zinc/13/54/11/570135411.db2.gz PYFXHMKSUZJHTH-HHHXNRCGSA-N 2 2 489.056 4.074 40 0 JIABLP Cc1cc(OC[C@@]2(O)CCC[N@@H+](Cc3ccc(OCC[NH+]4CCOCC4)cc3)C2)cc(C)c1Cl ZINC000257289347 570135412 /nfs/dbraw/zinc/13/54/12/570135412.db2.gz PYFXHMKSUZJHTH-HHHXNRCGSA-N 2 2 489.056 4.074 40 0 JIABLP Cc1[nH+]c2cc(NC(=O)C[N@@H+]3CCC[C@@]4(CN(c5ccc(Cl)cc5)C(=O)O4)CC3)ccc2n1C ZINC000257344047 570151523 /nfs/dbraw/zinc/15/15/23/570151523.db2.gz ZVNRKAXECYRRDL-VWLOTQADSA-N 2 2 481.984 4.355 40 0 JIABLP Cc1[nH+]c2cc(NC(=O)C[N@H+]3CCC[C@@]4(CN(c5ccc(Cl)cc5)C(=O)O4)CC3)ccc2n1C ZINC000257344047 570151525 /nfs/dbraw/zinc/15/15/25/570151525.db2.gz ZVNRKAXECYRRDL-VWLOTQADSA-N 2 2 481.984 4.355 40 0 JIABLP CC1=C(C(=O)N2CC[NH+](Cc3ccccc3)CC2)[C@@H](c2ccc(O)cc2)n2c3ccccc3[nH+]c2N1 ZINC000022716320 555947752 /nfs/dbraw/zinc/94/77/52/555947752.db2.gz DNEAOHXFRQAQMU-HHHXNRCGSA-N 2 2 479.584 4.375 40 0 JIABLP CCC(CC)c1cc([C@H]2C[N@@H+]3CC[C@H]2C[C@@H]3CNC2CC[NH+](C)CC2)nc(-c2ccncc2)n1 ZINC000022936344 560091822 /nfs/dbraw/zinc/09/18/22/560091822.db2.gz XXADWDPKOOJFPZ-CAOCKLPOSA-N 2 2 462.686 4.304 40 0 biogenic,in-vitro JIABLP Cc1cc(OC[C@@]2(CC(=O)N3CC[NH+](C)CC3)CCC[N@H+](Cc3ccc(F)cn3)C2)ccc1Cl ZINC000257325783 570146316 /nfs/dbraw/zinc/14/63/16/570146316.db2.gz WUKYKMCHGXTUMD-AREMUKBSSA-N 2 2 489.035 4.008 40 0 JIABLP Cc1cc(OC[C@@]2(CC(=O)N3CC[NH+](C)CC3)CCC[N@@H+](Cc3ccc(F)cn3)C2)ccc1Cl ZINC000257325783 570146317 /nfs/dbraw/zinc/14/63/17/570146317.db2.gz WUKYKMCHGXTUMD-AREMUKBSSA-N 2 2 489.035 4.008 40 0 JIABLP Cc1[nH+]c2cc(NC(=O)C[N@@H+]3CCC[C@]4(CN(c5ccc(Cl)cc5)C(=O)O4)CC3)ccc2n1C ZINC000257344046 570151513 /nfs/dbraw/zinc/15/15/13/570151513.db2.gz ZVNRKAXECYRRDL-RUZDIDTESA-N 2 2 481.984 4.355 40 0 JIABLP Cc1[nH+]c2cc(NC(=O)C[N@H+]3CCC[C@]4(CN(c5ccc(Cl)cc5)C(=O)O4)CC3)ccc2n1C ZINC000257344046 570151514 /nfs/dbraw/zinc/15/15/14/570151514.db2.gz ZVNRKAXECYRRDL-RUZDIDTESA-N 2 2 481.984 4.355 40 0 JIABLP CNC(=[NH2+])c1ccc(NC(=[NH2+])c2ccc(C(=[NH2+])Nc3ccc(C(=[NH2+])NC)cc3)c(Cl)c2)cc1 ZINC000008622396 524038217 /nfs/dbraw/zinc/03/82/17/524038217.db2.gz WJTLSIAZTNBUJR-UHFFFAOYSA-N 4 2 460.973 4.304 40 0 JIABLP O=C(NCc1cccc(C[NH+]2CCOCC2)c1)C1CC[NH+](Cc2c(Cl)cccc2Cl)CC1 ZINC000038831359 569808555 /nfs/dbraw/zinc/80/85/55/569808555.db2.gz KXKXAJXSFCYQAO-UHFFFAOYSA-N 2 2 476.448 4.354 40 0 JIABLP O=C(NCc1ccc(C[NH+]2CCOCC2)cc1)C1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1 ZINC000038831323 569808629 /nfs/dbraw/zinc/80/86/29/569808629.db2.gz TZTVFZUHYOJSJP-UHFFFAOYSA-N 2 2 476.448 4.354 40 0 JIABLP C[NH+](C)CCCNc1nc(Nc2ccc(Br)c(C(F)(F)F)c2)cc(C2CC2)[nH+]1 ZINC000329051437 570183060 /nfs/dbraw/zinc/18/30/60/570183060.db2.gz UXFZEMZHHSZSIP-UHFFFAOYSA-N 2 2 458.326 4.086 40 0 JIABLP