smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)N1CCN(c2cc(C)[nH+]c([C@@H]3CC[N@@H+](C4CCOCC4)C3)c2)CC1 ZINC000019739080 539668470 /nfs/dbraw/zinc/66/84/70/539668470.db2.gz HLHAWLNYSWYCJH-GOSISDBHSA-N 2 0 372.513 2.027 40 0 FEABRP Cc1ccc2c(c1)CN(C(=O)[C@@H]([NH3+])c1ccccc1)[C@H](C[NH+](C)C)CO2 ZINC000072395244 541803882 /nfs/dbraw/zinc/80/38/82/541803882.db2.gz QCKSAKOZTZDKTA-QUCCMNQESA-N 2 0 353.466 2.346 40 0 FEABRP Nc1nc2c(c(N)n1)C[C@@]1(CCC[N@H+](CCCc3ccccc3)CC1)O2 ZINC000257296820 549725334 /nfs/dbraw/zinc/72/53/34/549725334.db2.gz REMZINLEMSKFCX-FQEVSTJZSA-N 2 0 353.470 2.433 40 0 FEABRP O[C@H]1CC[C@@H](Cc2cc(-c3ccccc3)on2)O[C@@H]1C[NH2+]C1CC[NH2+]CC1 ZINC000077262867 205038736 /nfs/dbraw/zinc/03/87/36/205038736.db2.gz SOQNDURPZAFEEX-IRFCIJBXSA-N 2 0 371.481 2.134 40 0 biogenic,in-vitro FEABRP [NH3+]CC1(C[NH3+])[C@@H](c2ccc(F)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218549558 206371926 /nfs/dbraw/zinc/37/19/26/206371926.db2.gz RSMHNGGAKPYTCE-JKSUJKDBSA-N 2 0 368.861 2.323 40 0 FEABRP CNc1ncccc1C[NH+]1CCC(Cc2cnc(C[NH+](C)C)cn2)CC1 ZINC000257217771 549718442 /nfs/dbraw/zinc/71/84/42/549718442.db2.gz DANWLNCXERKNIU-UHFFFAOYSA-N 2 0 354.502 2.430 40 0 FEABRP CN(C)Cc1cn(-c2ccccc2C(=O)NC[C@@H]2CCCC[N@@H+]2C)cn1 ZINC000257294523 549725693 /nfs/dbraw/zinc/72/56/93/549725693.db2.gz QUNWIXAHHSFMBD-KRWDZBQOSA-N 2 0 355.486 2.148 40 0 FEABRP C[NH+](C)Cc1cnn(-c2ccccc2C(=O)NC[C@@H]2CCCC[N@@H+]2C)c1 ZINC000257317388 549727795 /nfs/dbraw/zinc/72/77/95/549727795.db2.gz VJOSUKSORMIBCF-KRWDZBQOSA-N 2 0 355.486 2.148 40 0 FEABRP [NH3+]CC1(C[NH3+])[C@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218549359 206371645 /nfs/dbraw/zinc/37/16/45/206371645.db2.gz RSMHNGGAKPYTCE-CVEARBPZSA-N 2 0 368.861 2.323 40 0 FEABRP Cn1cc(C[NH+]2CCC3(C[C@H]([N@H+](C)Cc4ccccn4)CO3)CC2)cn1 ZINC000096158697 542994359 /nfs/dbraw/zinc/99/43/59/542994359.db2.gz RPKZARFCBKLXJH-IBGZPJMESA-N 2 0 355.486 2.071 40 0 FEABRP C[C@@H]1CCC[NH+](CCCc2nnc(CCC[N@H+]3CCC[C@H](C)C3)n2N)C1 ZINC000260572284 549729518 /nfs/dbraw/zinc/72/95/18/549729518.db2.gz MRPCQHLHXYLXPU-HDICACEKSA-N 2 0 362.566 2.321 40 0 FEABRP COCC[N@@H+]1C[C@H](COC)C2(C1)CC[NH+](Cc1scnc1C)CC2 ZINC000585102723 571223052 /nfs/dbraw/zinc/22/30/52/571223052.db2.gz BXKQAQQBXFYYJV-MRXNPFEDSA-N 2 0 353.532 2.258 40 0 FEABRP C[C@@H]([NH2+]CC1(N2CCOCC2)CC[NH+](C)CC1)c1ccc(C(F)F)nc1 ZINC000658035549 571121361 /nfs/dbraw/zinc/12/13/61/571121361.db2.gz SYDJJXYITAVZRV-OAHLLOKOSA-N 2 0 368.472 2.466 40 0 FEABRP [NH3+]CC1(C[NH3+])[C@@H](c2ccccc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218058020 206366932 /nfs/dbraw/zinc/36/69/32/206366932.db2.gz LKQRYSGABRKABZ-JKSUJKDBSA-N 2 0 350.871 2.184 40 0 FEABRP CC[NH+]1CCC2(CC1)CN(C(=O)[C@@H]1CCC[NH2+]1)Cc1cc(C)ccc1O2 ZINC000012365629 539556229 /nfs/dbraw/zinc/55/62/29/539556229.db2.gz AUOCCPOGLAMMMC-SFHVURJKSA-N 2 0 357.498 2.323 40 0 FEABRP C[NH+]1CCN(CC(C)(C)C[NH+]2CCC(O)(c3ccccc3F)CC2)CC1 ZINC000023247913 539710474 /nfs/dbraw/zinc/71/04/74/539710474.db2.gz WIKZBODVKNGEQZ-UHFFFAOYSA-N 2 0 363.521 2.383 40 0 FEABRP CN1CC[NH+](C2CCN(C3CC[NH+](Cc4ccccc4)CC3)CC2)CC1 ZINC000019369629 206334669 /nfs/dbraw/zinc/33/46/69/206334669.db2.gz MBHSJLXTRRGKBG-UHFFFAOYSA-N 2 0 356.558 2.363 40 0 FEABRP C[NH+](C)CCCNc1nc(NCc2ccc(F)c(F)c2)cc(C2CC2)[nH+]1 ZINC000328984100 553858473 /nfs/dbraw/zinc/85/84/73/553858473.db2.gz HLADJYOUIMRXKL-UHFFFAOYSA-N 2 0 361.440 2.452 40 0 FEABRP COc1cccc([C@@H]2C[NH2+]C[C@H]2c2cc(=O)[nH]c(N[C@H](C)C[NH+](C)C)n2)c1 ZINC000012163653 539547891 /nfs/dbraw/zinc/54/78/91/539547891.db2.gz JPSHSXKUUXDZIA-XOKHGSTOSA-N 2 0 371.485 2.023 40 0 FEABRP CC(=O)N1CCN(c2cc(C)[nH+]c([C@H]3CC[N@@H+](C4CCOCC4)C3)c2)CC1 ZINC000019739081 539668566 /nfs/dbraw/zinc/66/85/66/539668566.db2.gz HLHAWLNYSWYCJH-SFHVURJKSA-N 2 0 372.513 2.027 40 0 FEABRP [NH3+]CC1(C[NH3+])[C@@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218550767 206372116 /nfs/dbraw/zinc/37/21/16/206372116.db2.gz CAUHBBBAZUMRKN-HOTGVXAUSA-N 2 0 368.861 2.323 40 0 FEABRP Cc1cc(=O)n2c(n1)NC(NCC[NH+]1CCCCC1)=[NH+][C@@H]2[C@H]1CC=CCC1 ZINC000009289468 539500556 /nfs/dbraw/zinc/50/05/56/539500556.db2.gz DFZROZILPGRGAB-WMZOPIPTSA-N 2 0 370.501 2.264 40 0 FEABRP Cn1cc(C[NH+]2CCC3(C[C@H]([N@H+](C)Cc4ccncc4)CO3)CC2)cn1 ZINC000096048076 209100358 /nfs/dbraw/zinc/10/03/58/209100358.db2.gz VLVHWXIIKGWBNV-IBGZPJMESA-N 2 0 355.486 2.071 40 0 FEABRP CCc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(C)cc3)C2(C[NH3+])C[NH3+])cc1 ZINC000218410513 548686810 /nfs/dbraw/zinc/68/68/10/548686810.db2.gz WFMPCWCTXNIOTK-RTBURBONSA-N 2 0 358.507 2.401 40 0 FEABRP CCOCCOc1ccc(C[NH2+]C[C@@]2(O)CCN(c3ccccn3)C2)cc1 ZINC000585270527 570485098 /nfs/dbraw/zinc/48/50/98/570485098.db2.gz LTYXXXHNSTVGRX-NRFANRHFSA-N 2 0 371.481 2.228 40 0 FEABRP CC[C@H]1CCCC[N@@H+]1CC(=O)N1CCC[C@@H](c2ncc3c(n2)CC[NH2+]C3)C1 ZINC000019500944 539658441 /nfs/dbraw/zinc/65/84/41/539658441.db2.gz KWAUXDRUIIMFQG-AEFFLSMTSA-N 2 0 371.529 2.093 40 0 FEABRP [NH3+]CC1(C[NH3+])[C@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218057825 548683148 /nfs/dbraw/zinc/68/31/48/548683148.db2.gz LKQRYSGABRKABZ-CVEARBPZSA-N 2 0 350.871 2.184 40 0 FEABRP [NH3+]CC1(C[NH3+])[C@@H](c2cccc(F)c2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218550912 548687638 /nfs/dbraw/zinc/68/76/38/548687638.db2.gz CAUHBBBAZUMRKN-JKSUJKDBSA-N 2 0 368.861 2.323 40 0 FEABRP FC(F)(F)c1[nH]c2ncccc2c1C[NH+]1CCC(N2CC[NH2+]CC2)CC1 ZINC000019345109 539655927 /nfs/dbraw/zinc/65/59/27/539655927.db2.gz JDJQBTNMGDMMKA-UHFFFAOYSA-N 2 0 367.419 2.451 40 0 FEABRP COc1cccc(C[N@@H+]2CC[C@H](c3nn(CC[NH3+])c4ncccc34)C2)c1 ZINC000019564748 539661342 /nfs/dbraw/zinc/66/13/42/539661342.db2.gz VOTQSAGCNXATDQ-INIZCTEOSA-N 2 0 351.454 2.388 40 0 FEABRP C[NH+]1CCN(CC(C)(C)C[NH+]2CCC(O)(c3ccc(F)cc3)CC2)CC1 ZINC000022588777 539696343 /nfs/dbraw/zinc/69/63/43/539696343.db2.gz UJMSAZZOXCCXCQ-UHFFFAOYSA-N 2 0 363.521 2.383 40 0 FEABRP COc1ccc(C[NH+]2CCC3(C[C@H]([NH+]4CCN(C)CC4)CO3)CC2)cc1 ZINC000096048849 209103130 /nfs/dbraw/zinc/10/31/30/209103130.db2.gz DAKDBSZSXOOEKK-IBGZPJMESA-N 2 0 359.514 2.066 40 0 FEABRP C[NH+]1CCC2(Cc3nc4c(c(=O)n3C2)C[N@H+](Cc2ccccc2)CC4)CC1 ZINC000306133488 553749851 /nfs/dbraw/zinc/74/98/51/553749851.db2.gz MNAPJHUYSRJNGW-UHFFFAOYSA-N 2 0 364.493 2.070 40 0 FEABRP CC(=O)N[C@@H]1C[N@H+](Cc2ccnc3ccccc23)C2(C1)CC[NH+](C)CC2 ZINC000019704049 539666242 /nfs/dbraw/zinc/66/62/42/539666242.db2.gz OUKMDLAENQXRID-SFHVURJKSA-N 2 0 352.482 2.410 40 0 FEABRP Cc1cc(N2CC[NH+](C)CC2)cc([C@H]2CCCN2C(=O)COC(C)C)[nH+]1 ZINC000019698249 539665264 /nfs/dbraw/zinc/66/52/64/539665264.db2.gz NAGKVICTNQWQBA-LJQANCHMSA-N 2 0 360.502 2.230 40 0 FEABRP CNC(=O)CN1CCC[C@H](c2cc(Nc3nc(C)cc(C)n3)cc(C)n2)C1 ZINC000257231644 549720044 /nfs/dbraw/zinc/72/00/44/549720044.db2.gz GHPSQPHJPLOEDD-INIZCTEOSA-N 2 0 368.485 2.466 40 0 FEABRP COc1ccccc1CNc1cc(C2CC2)[nH+]c(NCCC[NH+](C)C)n1 ZINC000329015841 553865033 /nfs/dbraw/zinc/86/50/33/553865033.db2.gz NCJYJBRTSMRTBO-UHFFFAOYSA-N 2 0 355.486 2.182 40 0 FEABRP CSc1nc(OC[C@@H]2CCCC[NH2+]2)cc(OC[C@@H]2CCCC[NH2+]2)n1 ZINC000072203281 541796044 /nfs/dbraw/zinc/79/60/44/541796044.db2.gz JZOZFXCIMFTPFG-KBPBESRZSA-N 2 0 352.504 2.240 40 0 FEABRP CC[NH2+]CCCC[NH2+]CCCC[NH2+]CCCC[NH2+]CCCC[NH2+]CC ZINC000003810809 206991356 /nfs/dbraw/zinc/99/13/56/206991356.db2.gz NPPQUDMGFNXAFH-UHFFFAOYSA-N 5 0 357.631 2.095 40 0 FEABRP [NH3+]CC1(C[NH3+])[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(F)c1 ZINC000218550835 548687814 /nfs/dbraw/zinc/68/78/14/548687814.db2.gz CAUHBBBAZUMRKN-HZPDHXFCSA-N 2 0 368.861 2.323 40 0 FEABRP C[NH+](C)Cc1cnn(-c2ccccc2C(=O)NCC[C@H]2CCC[N@@H+]2C)c1 ZINC000257204300 549717794 /nfs/dbraw/zinc/71/77/94/549717794.db2.gz ATXALOJTQKUQPZ-QGZVFWFLSA-N 2 0 355.486 2.148 40 0 FEABRP Cc1ccc2c(c1)CN(C(=O)[C@H]([NH3+])c1ccccc1)[C@@H](C[NH+](C)C)CO2 ZINC000072395243 541803795 /nfs/dbraw/zinc/80/37/95/541803795.db2.gz QCKSAKOZTZDKTA-AZUAARDMSA-N 2 0 353.466 2.346 40 0 FEABRP c1cc(C[N@H+]2CCOCC3(CC[NH+](CC4CCOCC4)CC3)C2)ccn1 ZINC000096239930 209142408 /nfs/dbraw/zinc/14/24/08/209142408.db2.gz GLSKIDOPHVNZTH-UHFFFAOYSA-N 2 0 359.514 2.423 40 0 FEABRP [NH3+]CC1(C[NH3+])[C@H](S(=O)(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1 ZINC000218391829 548686620 /nfs/dbraw/zinc/68/66/20/548686620.db2.gz GURRKONCLLDPSU-HZPDHXFCSA-N 2 0 350.871 2.184 40 0 FEABRP COC[C@H]1C[N@H+](CC2CCOCC2)CC12CC[NH+](C1CCOCC1)CC2 ZINC000585102795 571223048 /nfs/dbraw/zinc/22/30/48/571223048.db2.gz FVGDEBCDJGGPAY-LJQANCHMSA-N 2 0 366.546 2.252 40 0 FEABRP CC[C@H]1CCCC[N@@H+]1CC(=O)N1CCC[C@H](c2ncc3c(n2)CC[NH2+]C3)C1 ZINC000072397262 541804567 /nfs/dbraw/zinc/80/45/67/541804567.db2.gz KWAUXDRUIIMFQG-WMZOPIPTSA-N 2 0 371.529 2.093 40 0 FEABRP Cn1cc(C[NH+]2CCC3(C[C@@H]([N@H+](C)Cc4ccccn4)CO3)CC2)cn1 ZINC000096158698 209127663 /nfs/dbraw/zinc/12/76/63/209127663.db2.gz RPKZARFCBKLXJH-LJQANCHMSA-N 2 0 355.486 2.071 40 0 FEABRP CC[NH+](CC)CCC[NH2+][C@@H]1CCN(Cc2ccc(F)c(F)c2)C[C@H]1O ZINC000057742211 221093180 /nfs/dbraw/zinc/09/31/80/221093180.db2.gz HHIIISYDNAOYCE-RTBURBONSA-N 2 0 355.473 2.222 40 0 FEABRP COc1ccc(C[NH+]2CCC3(C[C@@H]([NH+]4CCN(C)CC4)CO3)CC2)cc1 ZINC000096048848 542989382 /nfs/dbraw/zinc/98/93/82/542989382.db2.gz DAKDBSZSXOOEKK-LJQANCHMSA-N 2 0 359.514 2.066 40 0 FEABRP C[C@@H]1Cc2cc(C[NH+]3CCC(c4nnc5n4CC[NH2+]CC5)CC3)ccc2O1 ZINC000019709409 211247819 /nfs/dbraw/zinc/24/78/19/211247819.db2.gz UCLKIWNFFAIONF-OAHLLOKOSA-N 2 0 367.497 2.127 40 0 FEABRP COc1ccccc1/C=C/C[N@@H+]1CCC[C@@H](c2nnc3n2CC[NH2+]CC3)C1 ZINC000019709240 211246276 /nfs/dbraw/zinc/24/62/76/211246276.db2.gz VSWSGHBQXKJXJX-WEBJUUICSA-N 2 0 367.497 2.325 40 0 FEABRP COc1cc2c(cc1OC)CN(c1cc(NCC[NH+](C)C)nc(C)[nH+]1)CC2 ZINC000243424894 132249867 /nfs/dbraw/zinc/24/98/67/132249867.db2.gz MVTCCMATNXMQPT-UHFFFAOYSA-N 2 0 371.485 2.338 40 0 FEABRP COc1ccc(C[N@@H+]2CCOC[C@@]3(C[C@@H](C[NH+]4CCCC4)CO3)C2)cc1 ZINC000107738807 543277488 /nfs/dbraw/zinc/27/74/88/543277488.db2.gz IMJWWMLLRMXRHX-PZJWPPBQSA-N 2 0 360.498 2.399 40 0 FEABRP [NH3+]CC1(C[NH3+])[C@@H](c2ccc(Cl)cc2)[C@H]1S(=O)(=O)c1ccccc1 ZINC000218391930 548686704 /nfs/dbraw/zinc/68/67/04/548686704.db2.gz GURRKONCLLDPSU-JKSUJKDBSA-N 2 0 350.871 2.184 40 0 FEABRP CC[NH+]1CCC2(CC1)NC(=O)N(C1CC[NH+](Cc3ccccc3)CC1)C2=O ZINC000019699469 539665501 /nfs/dbraw/zinc/66/55/01/539665501.db2.gz PVFWGAAODTZTBM-UHFFFAOYSA-N 2 0 370.497 2.057 40 0 FEABRP COc1ccc2c(c1)CN(C(=O)CCC[NH3+])C[C@@]1(CCC[N@H+](C)CC1)O2 ZINC000019588831 211237615 /nfs/dbraw/zinc/23/76/15/211237615.db2.gz FIVVTKVJCPASNN-FQEVSTJZSA-N 2 0 361.486 2.010 40 0 FEABRP CN(C)C(=O)C[NH+]1CCC2(C[C@@H]([NH2+]C3CCOCC3)c3ccccc32)CC1 ZINC000096241457 222097068 /nfs/dbraw/zinc/09/70/68/222097068.db2.gz YSJGBKGCPNLRHL-HXUWFJFHSA-N 2 0 371.525 2.322 40 0 FEABRP C[NH+]1CCN(C[C@H]2CCC[C@]3(CC[N@H+](CCc4ccccc4)C3)O2)CC1 ZINC000096209938 222080711 /nfs/dbraw/zinc/08/07/11/222080711.db2.gz JFBCGJZIVLJIBP-FGZHOGPDSA-N 2 0 357.542 2.490 40 0 FEABRP Cc1ccc2c(c1)CN(C(=O)[C@H]([NH3+])c1ccccc1)[C@H](C[NH+](C)C)CO2 ZINC000072395242 541803949 /nfs/dbraw/zinc/80/39/49/541803949.db2.gz QCKSAKOZTZDKTA-UYAOXDASSA-N 2 0 353.466 2.346 40 0 FEABRP C[N@@H+]1C[C@H](COCc2ccccn2)[C@]2(CC[NH+](CC3CCOCC3)C2)C1 ZINC000096220677 222083441 /nfs/dbraw/zinc/08/34/41/222083441.db2.gz VLGXJOLPOXZIBT-TZIWHRDSSA-N 2 0 359.514 2.279 40 0 FEABRP [NH3+]CC1(C[NH3+])[C@H](S(=O)(=O)c2ccccc2)[C@H]1c1cccc(Cl)c1 ZINC000218389168 548686715 /nfs/dbraw/zinc/68/67/15/548686715.db2.gz QIZZQDQJMCKMSM-HZPDHXFCSA-N 2 0 350.871 2.184 40 0 FEABRP [NH3+]CC1(C[NH3+])[C@H](c2ccc(Cl)cc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218391673 548686780 /nfs/dbraw/zinc/68/67/80/548686780.db2.gz GURRKONCLLDPSU-CVEARBPZSA-N 2 0 350.871 2.184 40 0 FEABRP CN(C)c1cc(N2CC3(C2)CC[C@@H](C[N@H+](C)Cc2ccco2)CO3)ncn1 ZINC000248134060 549409331 /nfs/dbraw/zinc/40/93/31/549409331.db2.gz RCKDNTYZQKQPQY-INIZCTEOSA-N 2 0 371.485 2.253 40 0 FEABRP COc1ccc2c(c1)CN(C(=O)[C@H]1CCC[NH2+]1)C[C@]1(CCC[N@H+](C)CC1)O2 ZINC000248080505 549405790 /nfs/dbraw/zinc/40/57/90/549405790.db2.gz PLKTWAMSIWBKKL-WIYYLYMNSA-N 2 0 373.497 2.023 40 0 FEABRP [NH3+]CC1(C[NH3+])[C@@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218057887 548683110 /nfs/dbraw/zinc/68/31/10/548683110.db2.gz LKQRYSGABRKABZ-HOTGVXAUSA-N 2 0 350.871 2.184 40 0 FEABRP COCC[N@@H+]1C[C@H](COCC2CC2)C2(C1)CC[NH+](C1CCOCC1)CC2 ZINC000247818510 549385442 /nfs/dbraw/zinc/38/54/42/549385442.db2.gz CGXPMETVSNJXOI-LJQANCHMSA-N 2 0 366.546 2.252 40 0 FEABRP CN(C)C(=O)C[NH+]1CCC2(C[C@H]([NH2+]C3CCOCC3)c3ccccc32)CC1 ZINC000096241456 222096842 /nfs/dbraw/zinc/09/68/42/222096842.db2.gz YSJGBKGCPNLRHL-FQEVSTJZSA-N 2 0 371.525 2.322 40 0 FEABRP Cc1ccc(S(=O)(=O)[C@H]2[C@@H](c3ccc(Cl)cc3)C2(C[NH3+])C[NH3+])cc1 ZINC000218393119 548686216 /nfs/dbraw/zinc/68/62/16/548686216.db2.gz TWABFINPXPMDFF-SJORKVTESA-N 2 0 364.898 2.492 40 0 FEABRP Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc(Cl)cc3)C2(C[NH3+])C[NH3+])cc1 ZINC000218393045 548686556 /nfs/dbraw/zinc/68/65/56/548686556.db2.gz TWABFINPXPMDFF-IAGOWNOFSA-N 2 0 364.898 2.492 40 0 FEABRP CC1CC[NH+](CCCc2nnc(CCC[NH+]3CCC(C)CC3)n2N)CC1 ZINC000225149447 548731712 /nfs/dbraw/zinc/73/17/12/548731712.db2.gz XONZYBSBLBBMAC-UHFFFAOYSA-N 2 0 362.566 2.321 40 0 FEABRP CCOC(=O)c1ccc[n+](CCCC[n+]2cccc(C(=O)OCC)c2)c1 ZINC000005461897 219682397 /nfs/dbraw/zinc/68/23/97/219682397.db2.gz CLLOIASQOITQAP-UHFFFAOYSA-N 2 0 358.438 2.095 40 0 FEABRP C[C@H]1Cc2cc(C[NH+]3CCC(c4nnc5n4CC[NH2+]CC5)CC3)ccc2O1 ZINC000019709410 220287834 /nfs/dbraw/zinc/28/78/34/220287834.db2.gz UCLKIWNFFAIONF-HNNXBMFYSA-N 2 0 367.497 2.127 40 0 FEABRP Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3cccc(Cl)c3)C2(C[NH3+])C[NH3+])cc1 ZINC000218390458 548686912 /nfs/dbraw/zinc/68/69/12/548686912.db2.gz IEWOSWZVKGMLJN-DLBZAZTESA-N 2 0 364.898 2.492 40 0 FEABRP COCC[N@@H+]1C[C@@H](COC)C2(C1)CC[NH+](Cc1scnc1C)CC2 ZINC000585102722 571222813 /nfs/dbraw/zinc/22/28/13/571222813.db2.gz BXKQAQQBXFYYJV-INIZCTEOSA-N 2 0 353.532 2.258 40 0 FEABRP [NH3+]CC1(C[NH3+])[C@@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218389087 222680775 /nfs/dbraw/zinc/68/07/75/222680775.db2.gz QIZZQDQJMCKMSM-HOTGVXAUSA-N 2 0 350.871 2.184 40 0 FEABRP [NH3+]CCOc1ccc(C(=O)N2C[C@@H](c3ccccc3)[C@@H]3C[NH2+]CC[C@@H]32)cc1 ZINC000257307271 534637408 /nfs/dbraw/zinc/63/74/08/534637408.db2.gz SXYKGKOLDWXWLN-ACRUOGEOSA-N 2 0 365.477 2.242 40 0 FEABRP [NH3+]CCn1nc([C@@H]2CC[N@H+](Cc3ccccc3Cl)C2)c2nccnc21 ZINC000019348802 220251776 /nfs/dbraw/zinc/25/17/76/220251776.db2.gz IJTZBSMQDSVKRN-CQSZACIVSA-N 2 0 356.861 2.428 40 0 FEABRP [NH3+]CCOc1cccc(C(=O)N2C[C@@H](c3ccccc3)[C@@H]3C[NH2+]CC[C@@H]32)c1 ZINC000257268221 534637917 /nfs/dbraw/zinc/63/79/17/534637917.db2.gz MKSYXHXITNYSTH-ACRUOGEOSA-N 2 0 365.477 2.242 40 0 FEABRP COC[C@@H]1C[N@H+](CC2CCOCC2)CC12CC[NH+](C1CCOCC1)CC2 ZINC000585102791 571223025 /nfs/dbraw/zinc/22/30/25/571223025.db2.gz FVGDEBCDJGGPAY-IBGZPJMESA-N 2 0 366.546 2.252 40 0 FEABRP [NH3+]CCn1nc([C@H]2CC[N@H+](Cc3cccc(Cl)c3)C2)c2nccnc21 ZINC000019293385 220246314 /nfs/dbraw/zinc/24/63/14/220246314.db2.gz FNNYQDKGYILLLO-AWEZNQCLSA-N 2 0 356.861 2.428 40 0 FEABRP OC[C@H]1CC[C@@H]([NH2+]C2(Cc3cc(C[NH+]4CCCCC4)on3)COC2)CC1 ZINC000252505703 527618040 /nfs/dbraw/zinc/61/80/40/527618040.db2.gz MBIGCGKIWPYRLM-CALCHBBNSA-N 2 0 363.502 2.113 40 0 biogenic,in-vitro FEABRP C[NH+]1CCC2(CC1)NC(=O)N(C1CC[NH+](CC3CCCCC3)CC1)C2=O ZINC000019699489 539665540 /nfs/dbraw/zinc/66/55/40/539665540.db2.gz QNFIIYMRBDAEBO-UHFFFAOYSA-N 2 0 362.518 2.047 40 0 FEABRP COc1cccc(CNc2cc(C3CC3)[nH+]c(NCCC[NH+](C)C)n2)c1 ZINC000329046958 533485930 /nfs/dbraw/zinc/48/59/30/533485930.db2.gz UDDJCLHTVZKEQX-UHFFFAOYSA-N 2 0 355.486 2.182 40 0 FEABRP Cn1ccnc1C[NH+]1CCC2(C[C@@H]([N@H+](C)Cc3ccncc3)CO2)CC1 ZINC000096158706 222058084 /nfs/dbraw/zinc/05/80/84/222058084.db2.gz SGCRFYJPTNYIGJ-GOSISDBHSA-N 2 0 355.486 2.071 40 0 FEABRP Cc1ccc(C2(O)CC[NH+](CCNC(=O)C[NH+]3CCCCCC3)CC2)cc1 ZINC000012291106 539551961 /nfs/dbraw/zinc/55/19/61/539551961.db2.gz MBFAAQZNLNBXKM-UHFFFAOYSA-N 2 0 373.541 2.271 40 0 FEABRP COc1ccc2c(c1)CN(C(=O)[C@@H]1CCC[NH2+]1)C[C@@]1(CCC[N@H+](C)CC1)O2 ZINC000012365632 539556238 /nfs/dbraw/zinc/55/62/38/539556238.db2.gz PLKTWAMSIWBKKL-RXVVDRJESA-N 2 0 373.497 2.023 40 0 FEABRP [NH3+]CCn1nc([C@@H]2CC[N@H+](Cc3cccc(Cl)c3)C2)c2nccnc21 ZINC000019293384 220246536 /nfs/dbraw/zinc/24/65/36/220246536.db2.gz FNNYQDKGYILLLO-CQSZACIVSA-N 2 0 356.861 2.428 40 0 FEABRP C[N@@H+]1CCN(C(=O)C[NH+]2CCCC2)C[C@H](Cc2cncc3ccccc32)C1 ZINC000257274259 530067987 /nfs/dbraw/zinc/06/79/87/530067987.db2.gz NKFPLAOAFVJOIQ-GOSISDBHSA-N 2 0 366.509 2.263 40 0 FEABRP Cc1ccc2c(c1)CN(C(=O)[C@@H]([NH3+])c1ccccc1)[C@@H](C[NH+](C)C)CO2 ZINC000072395245 541804174 /nfs/dbraw/zinc/80/41/74/541804174.db2.gz QCKSAKOZTZDKTA-ICSRJNTNSA-N 2 0 353.466 2.346 40 0 FEABRP Cn1cc(C[NH+]2CCC3(C[C@@H]([N@H+](C)Cc4ccncc4)CO3)CC2)cn1 ZINC000096048077 542989320 /nfs/dbraw/zinc/98/93/20/542989320.db2.gz VLVHWXIIKGWBNV-LJQANCHMSA-N 2 0 355.486 2.071 40 0 FEABRP COC[C@@H]1CC2(C[N@@H+]1Cc1ccccn1)CC[NH+](Cc1cnn(C)c1)CC2 ZINC000096051791 222003098 /nfs/dbraw/zinc/00/30/98/222003098.db2.gz OQQBMHCZVQHOGJ-FQEVSTJZSA-N 2 0 369.513 2.318 40 0 FEABRP Cc1ccc([C@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)C2(C[NH3+])C[NH3+])cc1 ZINC000218427166 548686532 /nfs/dbraw/zinc/68/65/32/548686532.db2.gz DKHUZSXPMRLOQT-DLBZAZTESA-N 2 0 364.898 2.492 40 0 FEABRP CCOCCOc1ccc(C[NH2+]C[C@]2(O)CCN(c3ccccn3)C2)cc1 ZINC000585270530 570485056 /nfs/dbraw/zinc/48/50/56/570485056.db2.gz LTYXXXHNSTVGRX-OAQYLSRUSA-N 2 0 371.481 2.228 40 0 FEABRP Cc1ccc(S(=O)(=O)[C@H]2[C@@H](c3cccc(Cl)c3)C2(C[NH3+])C[NH3+])cc1 ZINC000218390390 206370614 /nfs/dbraw/zinc/37/06/14/206370614.db2.gz IEWOSWZVKGMLJN-SJORKVTESA-N 2 0 364.898 2.492 40 0 FEABRP CN(C)c1cc(N2CC3(C2)CC[C@H](C[N@H+](C)Cc2ccco2)CO3)ncn1 ZINC000248134066 549409069 /nfs/dbraw/zinc/40/90/69/549409069.db2.gz RCKDNTYZQKQPQY-MRXNPFEDSA-N 2 0 371.485 2.253 40 0 FEABRP CNC(=O)CN1CCC[C@@H](c2cc(Nc3nc(C)cc(C)n3)cc(C)n2)C1 ZINC000257231645 549720086 /nfs/dbraw/zinc/72/00/86/549720086.db2.gz GHPSQPHJPLOEDD-MRXNPFEDSA-N 2 0 368.485 2.466 40 0 FEABRP Cc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)C2(C[NH3+])C[NH3+])cc1 ZINC000218427090 206370284 /nfs/dbraw/zinc/37/02/84/206370284.db2.gz DKHUZSXPMRLOQT-IAGOWNOFSA-N 2 0 364.898 2.492 40 0 FEABRP CSc1nc(OC[C@H]2CCCC[NH2+]2)cc(OC[C@H]2CCCC[NH2+]2)n1 ZINC000072203283 541795873 /nfs/dbraw/zinc/79/58/73/541795873.db2.gz JZOZFXCIMFTPFG-ZIAGYGMSSA-N 2 0 352.504 2.240 40 0 FEABRP CC[NH+](CC)CCOC(=O)c1ccc(N[C@H](CO)C[NH+](CC)CC)cc1 ZINC000005422234 204207785 /nfs/dbraw/zinc/20/77/85/204207785.db2.gz JCEUOAUCYNYHNW-IBGZPJMESA-N 2 0 365.518 2.300 40 0 FEABRP c1ccn(-n2c(CCC[NH+]3CCCC3)nnc2CCC[NH+]2CCCC2)c1 ZINC000225152213 548731501 /nfs/dbraw/zinc/73/15/01/548731501.db2.gz UIOVAQVNYGYUKZ-UHFFFAOYSA-N 2 0 356.518 2.448 40 0 FEABRP CN(C[C@H]1C[C@]2(C)[C@@H](CCCC[C@]2(C)O)[N@@H+]1C)C(=O)CCn1ccnc1 ZINC000257208244 549718000 /nfs/dbraw/zinc/71/80/00/549718000.db2.gz BLHWHWVWSGTDJC-LFGUQSLTSA-N 2 0 362.518 2.136 40 0 FEABRP CN(C)Cc1cn(-c2ccccc2C(=O)NC[C@H]2CCCC[N@@H+]2C)cn1 ZINC000257294524 549725625 /nfs/dbraw/zinc/72/56/25/549725625.db2.gz QUNWIXAHHSFMBD-QGZVFWFLSA-N 2 0 355.486 2.148 40 0 FEABRP COc1ccccc1C[N@@H+]1CC[C@@H](c2nn(CC[NH3+])c3ncccc23)C1 ZINC000019570047 539661229 /nfs/dbraw/zinc/66/12/29/539661229.db2.gz NFSBUKQWEMDNKW-MRXNPFEDSA-N 2 0 351.454 2.388 40 0 FEABRP CC[C@@H]1CCCC[N@@H+]1CC(=O)N1CCC[C@H](c2ncc3c(n2)CC[NH2+]C3)C1 ZINC000072397261 541804657 /nfs/dbraw/zinc/80/46/57/541804657.db2.gz KWAUXDRUIIMFQG-FUHWJXTLSA-N 2 0 371.529 2.093 40 0 FEABRP C[C@H]1CCC[N@H+](Cc2ccc(C(=O)NCCCN3CC[NH+](C)CC3)cc2)C1 ZINC000044913814 205114280 /nfs/dbraw/zinc/11/42/80/205114280.db2.gz WMVZBMUFYBZCTK-IBGZPJMESA-N 2 0 372.557 2.286 40 0 FEABRP CCc1ccc([C@H]2[C@H](S(=O)(=O)c3ccc(C)cc3)C2(C[NH3+])C[NH3+])cc1 ZINC000218410435 206370459 /nfs/dbraw/zinc/37/04/59/206370459.db2.gz WFMPCWCTXNIOTK-OALUTQOASA-N 2 0 358.507 2.401 40 0 FEABRP COc1ccc(C[N@@H+]2CCOC[C@]3(C[C@H](C[NH+]4CCCC4)CO3)C2)cc1 ZINC000096052023 542990067 /nfs/dbraw/zinc/99/00/67/542990067.db2.gz IMJWWMLLRMXRHX-CTNGQTDRSA-N 2 0 360.498 2.399 40 0 FEABRP C[C@@H]1CCC[NH+](CCCc2nnc(CCC[N@H+]3CCC[C@@H](C)C3)n2N)C1 ZINC000225149501 548731563 /nfs/dbraw/zinc/73/15/63/548731563.db2.gz MRPCQHLHXYLXPU-QZTJIDSGSA-N 2 0 362.566 2.321 40 0 FEABRP COc1ccc2c(c1)CN(C(=O)CCC[NH3+])C[C@]1(CCC[N@H+](C)CC1)O2 ZINC000019588829 539663676 /nfs/dbraw/zinc/66/36/76/539663676.db2.gz FIVVTKVJCPASNN-HXUWFJFHSA-N 2 0 361.486 2.010 40 0 FEABRP CC(C)C[C@@H]1[NH2+][C@H](C(=O)NCC[NH+](C)C)Cc2cn(C)c3cccc1c23 ZINC000049171498 205170319 /nfs/dbraw/zinc/17/03/19/205170319.db2.gz KDVXLMACSWFQAW-ROUUACIJSA-N 2 0 356.514 2.458 40 0 biogenic,in-vitro FEABRP COCC[N@@H+]1C[C@@H](COCC2CC2)C2(C1)CC[NH+](C1CCOCC1)CC2 ZINC000247818507 549385704 /nfs/dbraw/zinc/38/57/04/549385704.db2.gz CGXPMETVSNJXOI-IBGZPJMESA-N 2 0 366.546 2.252 40 0 FEABRP C[NH+](C)Cc1cnn(-c2ccccc2C(=O)NCC[C@@H]2CCC[N@@H+]2C)c1 ZINC000257204299 549717609 /nfs/dbraw/zinc/71/76/09/549717609.db2.gz ATXALOJTQKUQPZ-KRWDZBQOSA-N 2 0 355.486 2.148 40 0 FEABRP C[NH+](C)CCNC(=O)C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(-c2ccccc2)on1 ZINC000008623614 206215555 /nfs/dbraw/zinc/21/55/55/206215555.db2.gz MPYXLUCBXLZXMQ-ROUUACIJSA-N 2 0 370.497 2.178 40 0 biogenic,in-vitro FEABRP [NH3+]CC1(C[NH3+])[C@@H](c2cccc(Cl)c2)[C@H]1S(=O)(=O)c1ccccc1 ZINC000218389239 206369727 /nfs/dbraw/zinc/36/97/27/206369727.db2.gz QIZZQDQJMCKMSM-JKSUJKDBSA-N 2 0 350.871 2.184 40 0 FEABRP [NH3+]CC1(C[NH3+])[C@@H](c2ccc(Cl)cc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218391761 206370131 /nfs/dbraw/zinc/37/01/31/206370131.db2.gz GURRKONCLLDPSU-HOTGVXAUSA-N 2 0 350.871 2.184 40 0 FEABRP O=C(Cn1ccnc1)N1CCC[C@@H]2[C@H]1CCCC[N@@H+]2CC1CCOCC1 ZINC000257302422 549725727 /nfs/dbraw/zinc/72/57/27/549725727.db2.gz SCXFDDUXGYRNKI-RTBURBONSA-N 2 0 360.502 2.155 40 0 FEABRP C[NH+](C)Cc1cnn(-c2ccccc2C(=O)NC[C@H]2CCCC[N@@H+]2C)c1 ZINC000257317389 549727943 /nfs/dbraw/zinc/72/79/43/549727943.db2.gz VJOSUKSORMIBCF-QGZVFWFLSA-N 2 0 355.486 2.148 40 0 FEABRP C[C@@H](Cc1ccc(F)cc1)[NH2+]CCn1nc([C@H]2CC[NH2+]C2)c2nccnc21 ZINC000019456806 539657515 /nfs/dbraw/zinc/65/75/15/539657515.db2.gz RXNVLQCVSUCOOY-HOCLYGCPSA-N 2 0 368.460 2.263 40 0 FEABRP CNC(=O)c1sc2nc([C@@H]3CCC[N@@H+]3C3CCN(C)CC3)ccc2c1N ZINC000257294559 549725223 /nfs/dbraw/zinc/72/52/23/549725223.db2.gz QURUKGAQRKBZRK-HNNXBMFYSA-N 2 0 373.526 2.469 40 0 FEABRP Cc1nn(C)c(C)c1C[NH+]1CCC(Cc2cnc(C[NH+](C)C)cn2)CC1 ZINC000257342245 549728328 /nfs/dbraw/zinc/72/83/28/549728328.db2.gz ZNTHHBFURLVDJD-UHFFFAOYSA-N 2 0 356.518 2.343 40 0 FEABRP C[N@H+](CCc1ccccc1)C[C@@H]1OC[C@H]([NH2+]C2CCC(F)(F)CC2)[C@H]1O ZINC000514288841 560033727 /nfs/dbraw/zinc/03/37/27/560033727.db2.gz GLDCCLFEHIIQPE-GBESFXJTSA-N 2 0 368.468 2.457 40 0 biogenic,in-vitro FEABRP COCC[N@@H+]1CC2(C[C@@H]1COC)CC[NH+](Cc1scnc1C)CC2 ZINC000096207580 209134292 /nfs/dbraw/zinc/13/42/92/209134292.db2.gz UIOOTJDGENXPHU-MRXNPFEDSA-N 2 0 353.532 2.401 40 0 FEABRP OCC1CCC([NH2+]C2(Cc3cc(C[NH+]4CCCCC4)on3)COC2)CC1 ZINC000067898438 541526535 /nfs/dbraw/zinc/52/65/35/541526535.db2.gz MBIGCGKIWPYRLM-UHFFFAOYSA-N 2 0 363.502 2.113 40 0 biogenic,in-vitro FEABRP CC[NH+](CC)CCOC(=O)c1ccc(N[C@@H](CO)C[NH+](CC)CC)cc1 ZINC000004523099 207025267 /nfs/dbraw/zinc/02/52/67/207025267.db2.gz JCEUOAUCYNYHNW-LJQANCHMSA-N 2 0 365.518 2.300 40 0 FEABRP CN(C)C(=O)[C@@]12CCC3(CC[NH+](Cc4ccccn4)CC3)[C@@H]1C[N@H+](C)C2 ZINC000096036288 209096947 /nfs/dbraw/zinc/09/69/47/209096947.db2.gz BOWQIGSJDKFXMM-GHTZIAJQSA-N 2 0 356.514 2.094 40 0 FEABRP C[NH+](C)CCCNc1nc(NCc2cc(F)cc(F)c2)cc(C2CC2)[nH+]1 ZINC000328955308 553852573 /nfs/dbraw/zinc/85/25/73/553852573.db2.gz ABLQCTCQIIBMHH-UHFFFAOYSA-N 2 0 361.440 2.452 40 0 FEABRP C[C@H](Cc1ccc(F)cc1)[NH2+]CCn1nc([C@H]2CC[NH2+]C2)c2nccnc21 ZINC000019456809 539657458 /nfs/dbraw/zinc/65/74/58/539657458.db2.gz RXNVLQCVSUCOOY-ZBFHGGJFSA-N 2 0 368.460 2.263 40 0 FEABRP COc1cccc(C[N@@H+]2CC[C@@H](c3nn(CC[NH3+])c4ncccc34)C2)c1 ZINC000019564744 539661060 /nfs/dbraw/zinc/66/10/60/539661060.db2.gz VOTQSAGCNXATDQ-MRXNPFEDSA-N 2 0 351.454 2.388 40 0 FEABRP CC(=O)N[C@H]1C[N@H+](Cc2ccnc3ccccc23)C2(C1)CC[NH+](C)CC2 ZINC000019704048 539666217 /nfs/dbraw/zinc/66/62/17/539666217.db2.gz OUKMDLAENQXRID-GOSISDBHSA-N 2 0 352.482 2.410 40 0 FEABRP C[N@@H+]1CCN(C(=O)C[NH+]2CCCC2)C[C@@H](Cc2cncc3ccccc32)C1 ZINC000257274260 549722881 /nfs/dbraw/zinc/72/28/81/549722881.db2.gz NKFPLAOAFVJOIQ-SFHVURJKSA-N 2 0 366.509 2.263 40 0 FEABRP C[C@H]([NH2+]CC1(N2CCOCC2)CC[NH+](C)CC1)c1ccc(C(F)F)nc1 ZINC000658035542 571121254 /nfs/dbraw/zinc/12/12/54/571121254.db2.gz SYDJJXYITAVZRV-HNNXBMFYSA-N 2 0 368.472 2.466 40 0 FEABRP CCOc1ccc(C[N@@H+]2CC[C@H](c3nn(CC[NH3+])c4nccnc34)C2)cc1 ZINC000019533191 539660131 /nfs/dbraw/zinc/66/01/31/539660131.db2.gz JWSGIYQZTXDSPN-INIZCTEOSA-N 2 0 366.469 2.173 40 0 FEABRP Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3cccc(Cl)c3)C2(C[NH3+])C[NH3+])cc1 ZINC000218390315 548686104 /nfs/dbraw/zinc/68/61/04/548686104.db2.gz IEWOSWZVKGMLJN-IAGOWNOFSA-N 2 0 364.898 2.492 40 0 FEABRP COC(=O)c1ccc2c(c1)CCN(c1cc(NCC[NH+](C)C)nc(C)[nH+]1)C2 ZINC000328987635 132372358 /nfs/dbraw/zinc/37/23/58/132372358.db2.gz ICFFALIHDQSBOX-UHFFFAOYSA-N 2 0 369.469 2.108 40 0 FEABRP c1cc(C[NH+]2CCC(CC[NH+]3CCOCC3)CC2)nc(N2CCCC2)n1 ZINC000019404029 539657532 /nfs/dbraw/zinc/65/75/32/539657532.db2.gz PKTHMZZAPDCNNO-UHFFFAOYSA-N 2 0 359.518 2.011 40 0 FEABRP COC[C@H]1CC2(C[N@@H+]1Cc1ccccn1)CC[NH+](Cc1cnn(C)c1)CC2 ZINC000096051790 209102212 /nfs/dbraw/zinc/10/22/12/209102212.db2.gz OQQBMHCZVQHOGJ-HXUWFJFHSA-N 2 0 369.513 2.318 40 0 FEABRP C[C@@H](Cc1ccc(F)cc1)[NH2+]CCn1nc([C@@H]2CC[NH2+]C2)c2nccnc21 ZINC000019456802 539657206 /nfs/dbraw/zinc/65/72/06/539657206.db2.gz RXNVLQCVSUCOOY-GOEBONIOSA-N 2 0 368.460 2.263 40 0 FEABRP [NH3+]CC1(C[NH3+])[C@@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218549420 548687927 /nfs/dbraw/zinc/68/79/27/548687927.db2.gz RSMHNGGAKPYTCE-HOTGVXAUSA-N 2 0 368.861 2.323 40 0 FEABRP COc1ccc([C@H]2C[N@H+](C)[C@@H]3CCN(C(=O)C[NH+]4CCCCC4)C[C@@H]32)cc1 ZINC000257214645 533207866 /nfs/dbraw/zinc/20/78/66/533207866.db2.gz CMTNPZVHTWLHSF-NJDAHSKKSA-N 2 0 371.525 2.427 40 0 FEABRP CCc1ccc([C@H]2[C@@H](S(=O)(=O)c3ccc(C)cc3)C2(C[NH3+])C[NH3+])cc1 ZINC000218410602 548686502 /nfs/dbraw/zinc/68/65/02/548686502.db2.gz WFMPCWCTXNIOTK-RBUKOAKNSA-N 2 0 358.507 2.401 40 0 FEABRP [NH3+]CC1(C[NH3+])[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1 ZINC000218549491 548687727 /nfs/dbraw/zinc/68/77/27/548687727.db2.gz RSMHNGGAKPYTCE-HZPDHXFCSA-N 2 0 368.861 2.323 40 0 FEABRP CN(C)C(=O)[C@@]12CCC3(CC[NH+](Cc4cccnc4)CC3)[C@@H]1C[N@H+](C)C2 ZINC000096036289 542988238 /nfs/dbraw/zinc/98/82/38/542988238.db2.gz LOIFZJOIIHPXRP-GHTZIAJQSA-N 2 0 356.514 2.094 40 0 FEABRP [NH3+]CC1(C[NH3+])[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1 ZINC000218057949 548683302 /nfs/dbraw/zinc/68/33/02/548683302.db2.gz LKQRYSGABRKABZ-HZPDHXFCSA-N 2 0 350.871 2.184 40 0 FEABRP CCc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(C)cc3)C2(C[NH3+])C[NH3+])cc1 ZINC000218410358 548686313 /nfs/dbraw/zinc/68/63/13/548686313.db2.gz WFMPCWCTXNIOTK-MOPGFXCFSA-N 2 0 358.507 2.401 40 0 FEABRP C[C@H]1CCC[NH+](CCCc2nnc(CCC[N@H+]3CCC[C@H](C)C3)n2N)C1 ZINC000260572289 549729344 /nfs/dbraw/zinc/72/93/44/549729344.db2.gz MRPCQHLHXYLXPU-ROUUACIJSA-N 2 0 362.566 2.321 40 0 FEABRP CCOc1ccc(C[N@@H+]2CC[C@@H](c3nn(CC[NH3+])c4nccnc34)C2)cc1 ZINC000019533189 211230147 /nfs/dbraw/zinc/23/01/47/211230147.db2.gz JWSGIYQZTXDSPN-MRXNPFEDSA-N 2 0 366.469 2.173 40 0 FEABRP Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3ccc(Cl)cc3)C2(C[NH3+])C[NH3+])cc1 ZINC000218393311 548686338 /nfs/dbraw/zinc/68/63/38/548686338.db2.gz TWABFINPXPMDFF-IRXDYDNUSA-N 2 0 364.898 2.492 40 0 FEABRP Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc(Cl)cc3)C2(C[NH3+])C[NH3+])cc1 ZINC000218393210 548686853 /nfs/dbraw/zinc/68/68/53/548686853.db2.gz TWABFINPXPMDFF-DLBZAZTESA-N 2 0 364.898 2.492 40 0 FEABRP CC[C@@H]1CCCC[N@@H+]1CC(=O)N1CCC[C@@H](c2ncc3c(n2)CC[NH2+]C3)C1 ZINC000019500943 539658625 /nfs/dbraw/zinc/65/86/25/539658625.db2.gz KWAUXDRUIIMFQG-SJLPKXTDSA-N 2 0 371.529 2.093 40 0 FEABRP COc1ccccc1/C=C/C[N@@H+]1CCC[C@H](c2nnc3n2CC[NH2+]CC3)C1 ZINC000019709241 211247392 /nfs/dbraw/zinc/24/73/92/211247392.db2.gz VSWSGHBQXKJXJX-UKTKYZJWSA-N 2 0 367.497 2.325 40 0 FEABRP C[NH+]1CCN(C[C@@H]2CCC[C@]3(CC[N@H+](CCc4ccccc4)C3)O2)CC1 ZINC000096207212 222076913 /nfs/dbraw/zinc/07/69/13/222076913.db2.gz JFBCGJZIVLJIBP-FCHUYYIVSA-N 2 0 357.542 2.490 40 0 FEABRP COc1ccc(C[N@@H+]2CCOC[C@]3(C[C@@H](C[NH+]4CCCC4)CO3)C2)cc1 ZINC000107738810 222399801 /nfs/dbraw/zinc/39/98/01/222399801.db2.gz IMJWWMLLRMXRHX-FPOVZHCZSA-N 2 0 360.498 2.399 40 0 FEABRP [NH3+]CC1(C[NH3+])[C@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218550692 548687845 /nfs/dbraw/zinc/68/78/45/548687845.db2.gz CAUHBBBAZUMRKN-CVEARBPZSA-N 2 0 368.861 2.323 40 0 FEABRP O=c1cc(CCc2ccccc2)[nH]c2c(C[NH2+]CC3CC[NH2+]CC3)cnn21 ZINC000257333100 223069470 /nfs/dbraw/zinc/06/94/70/223069470.db2.gz YADRXNRTZMLDLT-UHFFFAOYSA-N 2 0 365.481 2.309 40 0 FEABRP Cn1nc(-c2ccc(CNC(=O)C[NH+]3CCCCC3)cc2)cc1C[NH+](C)C ZINC000019288870 211212874 /nfs/dbraw/zinc/21/28/74/211212874.db2.gz XBGIDUUWVNRGHE-UHFFFAOYSA-N 2 0 369.513 2.251 40 0 FEABRP Cc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)C2(C[NH3+])C[NH3+])cc1 ZINC000218426920 548686181 /nfs/dbraw/zinc/68/61/81/548686181.db2.gz DKHUZSXPMRLOQT-SJORKVTESA-N 2 0 364.898 2.492 40 0 FEABRP Cc1ccc([C@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)C2(C[NH3+])C[NH3+])cc1 ZINC000218427014 548686250 /nfs/dbraw/zinc/68/62/50/548686250.db2.gz DKHUZSXPMRLOQT-IRXDYDNUSA-N 2 0 364.898 2.492 40 0 FEABRP COc1ccc2c(c1)CN(C(=O)[C@H]1CCC[NH2+]1)C[C@@]1(CCC[N@H+](C)CC1)O2 ZINC000248080502 549405667 /nfs/dbraw/zinc/40/56/67/549405667.db2.gz PLKTWAMSIWBKKL-NQIIRXRSSA-N 2 0 373.497 2.023 40 0 FEABRP CSc1nc(OC[C@H]2CCCC[NH2+]2)cc(OC[C@@H]2CCCC[NH2+]2)n1 ZINC000072203282 541795574 /nfs/dbraw/zinc/79/55/74/541795574.db2.gz JZOZFXCIMFTPFG-OKILXGFUSA-N 2 0 352.504 2.240 40 0 FEABRP CC(C)[NH2+]C[C@H]1O[C@H](Cc2cc(C[NH+]3CCCCC3)on2)CC[C@@H]1O ZINC000096296052 222112486 /nfs/dbraw/zinc/11/24/86/222112486.db2.gz ONQRAODOWPZCMU-YTQUADARSA-N 2 0 351.491 2.110 40 0 biogenic,in-vitro FEABRP Cn1ccnc1C[NH+]1CCC2(C[C@H]([N@H+](C)Cc3ccncc3)CO2)CC1 ZINC000096158705 222057655 /nfs/dbraw/zinc/05/76/55/222057655.db2.gz SGCRFYJPTNYIGJ-SFHVURJKSA-N 2 0 355.486 2.071 40 0 FEABRP CC[NH+]1CCC2(CC1)CN(C(=O)[C@H]1CCC[NH2+]1)Cc1cc(C)ccc1O2 ZINC000012365630 539556292 /nfs/dbraw/zinc/55/62/92/539556292.db2.gz AUOCCPOGLAMMMC-GOSISDBHSA-N 2 0 357.498 2.323 40 0 FEABRP C[NH+](C)CC(=O)N1Cc2ccccc2OC2(CCC(C[NH+](C)C)CC2)C1 ZINC000012365614 219985989 /nfs/dbraw/zinc/98/59/89/219985989.db2.gz PXCMJJYYPDFQAO-UHFFFAOYSA-N 2 0 359.514 2.460 40 0 FEABRP COc1ccccc1C[N@@H+]1CC[C@H](c2nn(CC[NH3+])c3ncccc23)C1 ZINC000019570051 220274420 /nfs/dbraw/zinc/27/44/20/220274420.db2.gz NFSBUKQWEMDNKW-INIZCTEOSA-N 2 0 351.454 2.388 40 0 FEABRP C[NH+](C)CCN1CC2(CC[NH+](Cc3ccc(Cl)c(F)c3)CC2)C1=O ZINC000096070948 222010796 /nfs/dbraw/zinc/01/07/96/222010796.db2.gz AGTKRIAUXWYRIK-UHFFFAOYSA-N 2 0 353.869 2.465 40 0 FEABRP COCC[N@@H+]1CC2(C[C@H]1COC)CC[NH+](Cc1scnc1C)CC2 ZINC000096207581 222076937 /nfs/dbraw/zinc/07/69/37/222076937.db2.gz UIOOTJDGENXPHU-INIZCTEOSA-N 2 0 353.532 2.401 40 0 FEABRP Cc1cc(=O)n2c(n1)NC(NCC[NH+]1CCCCC1)=[NH+][C@@H]2[C@@H]1CC=CCC1 ZINC000009289477 539500052 /nfs/dbraw/zinc/50/00/52/539500052.db2.gz DFZROZILPGRGAB-AEFFLSMTSA-N 2 0 370.501 2.264 40 0 FEABRP C[NH+](C)CC(=O)NC[C@@]1(c2ccccc2)CC[C@H](O)[C@@H]([NH+]2CCCC2)CC1 ZINC000257270356 223045320 /nfs/dbraw/zinc/04/53/20/223045320.db2.gz MTWMDXMFZXOVEP-ONTIZHBOSA-N 2 0 373.541 2.002 40 0 FEABRP Cc1cc(N2CC[NH+](C)CC2)cc([C@@H]2CCCN2C(=O)COC(C)C)[nH+]1 ZINC000019698250 539665155 /nfs/dbraw/zinc/66/51/55/539665155.db2.gz NAGKVICTNQWQBA-IBGZPJMESA-N 2 0 360.502 2.230 40 0 FEABRP Cc1nc(NCC[NH+](C)C)cc(N2CCc3cc([C@@H](C)O)ccc3C2)[nH+]1 ZINC000328968413 132372019 /nfs/dbraw/zinc/37/20/19/132372019.db2.gz CYPWPKACTJZOFW-CQSZACIVSA-N 2 0 355.486 2.375 40 0 FEABRP COc1ccc2c(c1)CN(C(=O)[C@@H]1CCC[NH2+]1)C[C@]1(CCC[N@H+](C)CC1)O2 ZINC000012365631 539556636 /nfs/dbraw/zinc/55/66/36/539556636.db2.gz PLKTWAMSIWBKKL-GHTZIAJQSA-N 2 0 373.497 2.023 40 0 FEABRP Cn1cc(C[NH+]2CCC3(CC2)Nc2ccccc2C2=[NH+]CCCN23)cn1 ZINC000019290662 220245185 /nfs/dbraw/zinc/24/51/85/220245185.db2.gz ZBMMVBJHYHFCOK-UHFFFAOYSA-N 2 0 350.470 2.290 40 0 FEABRP C[C@H](Cc1ccc(F)cc1)[NH2+]CCn1nc([C@@H]2CC[NH2+]C2)c2nccnc21 ZINC000019456804 220258535 /nfs/dbraw/zinc/25/85/35/220258535.db2.gz RXNVLQCVSUCOOY-GDBMZVCRSA-N 2 0 368.460 2.263 40 0 FEABRP Cc1nc(NCC[NH+](C)C)cc(N2CCc3cc([C@H](C)O)ccc3C2)[nH+]1 ZINC000328968412 132371869 /nfs/dbraw/zinc/37/18/69/132371869.db2.gz CYPWPKACTJZOFW-AWEZNQCLSA-N 2 0 355.486 2.375 40 0 FEABRP CCCC[NH+]1CCOCCOCC[NH+](CCCC)CCOCCOCC1 ZINC000005419645 539410242 /nfs/dbraw/zinc/41/02/42/539410242.db2.gz JIPAFQKJUAQJEK-UHFFFAOYSA-N 2 0 374.566 2.271 40 0 FEABRP Cc1ccc2c(c1)CN(C(=O)C1CC[NH2+]CC1)CC1(CC[NH+](C)CC1)O2 ZINC000012365628 539556522 /nfs/dbraw/zinc/55/65/22/539556522.db2.gz TXQNKNUIFBHIRB-UHFFFAOYSA-N 2 0 357.498 2.180 40 0 FEABRP C[NH+](C)Cc1cnn2c1nccc2C1CC[NH+](CC2CCOCC2)CC1 ZINC000257229815 223029059 /nfs/dbraw/zinc/02/90/59/223029059.db2.gz FZONCIOKPWFOGF-UHFFFAOYSA-N 2 0 357.502 2.397 40 0 FEABRP COc1cccc([C@@H]2C[NH2+]C[C@H]2c2cc(=O)[nH]c(N[C@@H](C)C[NH+](C)C)n2)c1 ZINC000012163647 539547513 /nfs/dbraw/zinc/54/75/13/539547513.db2.gz JPSHSXKUUXDZIA-RRQGHBQHSA-N 2 0 371.485 2.023 40 0 FEABRP C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)NCCCN3CC[NH+](C)CC3)cc2)C1 ZINC000044913810 540145102 /nfs/dbraw/zinc/14/51/02/540145102.db2.gz WMVZBMUFYBZCTK-LJQANCHMSA-N 2 0 372.557 2.286 40 0 FEABRP [NH3+]CCn1nc([C@H]2CC[N@H+](Cc3ccccc3Cl)C2)c2nccnc21 ZINC000019348804 220252779 /nfs/dbraw/zinc/25/27/79/220252779.db2.gz IJTZBSMQDSVKRN-AWEZNQCLSA-N 2 0 356.861 2.428 40 0 FEABRP COc1ccc(C[N@@H+]2CCOC[C@@]3(C[C@H](C[NH+]4CCCC4)CO3)C2)cc1 ZINC000096052024 222002635 /nfs/dbraw/zinc/00/26/35/222002635.db2.gz IMJWWMLLRMXRHX-TZIWHRDSSA-N 2 0 360.498 2.399 40 0 FEABRP Cc1ccc(C[N@@H+]2CC[C@H]3O[C@H](C(=O)NCC[NH+]4CCCC4)C[C@H]32)s1 ZINC000096055590 222004290 /nfs/dbraw/zinc/00/42/90/222004290.db2.gz GNMKIXPNWJPOMV-KURKYZTESA-N 2 0 363.527 2.000 40 0 FEABRP Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3cccc(Cl)c3)C2(C[NH3+])C[NH3+])cc1 ZINC000218390545 548686769 /nfs/dbraw/zinc/68/67/69/548686769.db2.gz IEWOSWZVKGMLJN-IRXDYDNUSA-N 2 0 364.898 2.492 40 0 FEABRP [NH3+]CC1(C[NH3+])[C@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218389007 548686832 /nfs/dbraw/zinc/68/68/32/548686832.db2.gz QIZZQDQJMCKMSM-CVEARBPZSA-N 2 0 350.871 2.184 40 0 FEABRP