smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C[N@H+](CCCN2CCOCC2)Cc2ccccc2O)o1 ZINC000019216439 202001187 /nfs/dbraw/zinc/00/11/87/202001187.db2.gz XFAMPKQCLUYMND-UHFFFAOYSA-N 1 0 344.455 3.018 40 10 EGCBRO COc1ccc([C@H](CN(C)C)[NH2+]Cc2ccc3c(c2)CCO3)cc1 ZINC000330031986 201363811 /nfs/dbraw/zinc/36/38/11/201363811.db2.gz GWZYXRIRDNFKOD-IBGZPJMESA-N 1 0 326.440 3.023 40 10 EGCBRO C[C@H](NC(=O)C1CC[NH+](C)CC1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000216924305 241221831 /nfs/dbraw/zinc/22/18/31/241221831.db2.gz NXGZOPXWNXWREE-SJORKVTESA-N 1 0 343.515 3.442 40 10 EGCBRO C[NH+]1CCN(c2ccc(CNC(=O)c3cc4ccccc4o3)cc2)CC1 ZINC000004362596 452801932 /nfs/dbraw/zinc/80/19/32/452801932.db2.gz MEOGPFIEBPFLAT-UHFFFAOYSA-N 1 0 349.434 3.115 40 10 EGCBRO CN(C)c1ccc(CN2CC3(C2)CC[N@H+](Cc2ccccc2)C3)cc1 ZINC000096070796 454278239 /nfs/dbraw/zinc/27/82/39/454278239.db2.gz WCVHEOJANQVRES-UHFFFAOYSA-N 1 0 335.495 3.461 40 10 EGCBRO CN(C)c1ccc(CNC(=O)CC2CCC3(CC[NH2+]CC3)CC2)cc1 ZINC000096088499 454281416 /nfs/dbraw/zinc/28/14/16/454281416.db2.gz YCOAYQACJAEIGU-UHFFFAOYSA-N 1 0 343.515 3.319 40 10 EGCBRO C=C1[NH+]=C(SCC)N[C@H](c2ccc(N(C)C)cc2)C1C(=O)OCC ZINC000408990907 457591621 /nfs/dbraw/zinc/59/16/21/457591621.db2.gz OWAPSGRYKCKEOM-MRXNPFEDSA-N 1 0 347.484 3.343 40 10 EGCBRO CC[C@H]([NH2+]C[C@@]1(O)CCSC1)c1cc(Br)ccc1O ZINC000156202605 206063616 /nfs/dbraw/zinc/06/36/16/206063616.db2.gz ZNHCISIFMADZLR-JSGCOSHPSA-N 1 0 346.290 3.063 40 10 EGCBRO C=Cn1cc(C[N@H+]2CCCN(c3ccc(OC)cc3)CC2)c(C)n1 ZINC000013995648 453496737 /nfs/dbraw/zinc/49/67/37/453496737.db2.gz XBFWSUXZFOMIGP-UHFFFAOYSA-N 1 0 326.444 3.013 40 10 EGCBRO O=C1OC[C@@H]2CC[N@@H+](Cc3ccccc3O)Cc3ccc(F)cc3N12 ZINC000225484675 456086816 /nfs/dbraw/zinc/08/68/16/456086816.db2.gz CEQWNNJRIBUSBU-INIZCTEOSA-N 1 0 342.370 3.262 40 10 biogenic,in-vitro EGCBRO C=C1[NH+]=C(SCC)N[C@@H](c2ccc(N(C)C)cc2)C1C(=O)OCC ZINC000408990905 457590857 /nfs/dbraw/zinc/59/08/57/457590857.db2.gz OWAPSGRYKCKEOM-INIZCTEOSA-N 1 0 347.484 3.343 40 10 EGCBRO C[C@@H]1CCCN(c2ccc(CNC(=O)CC3CC[NH+](C)CC3)cc2)C1 ZINC000216904917 241219721 /nfs/dbraw/zinc/21/97/21/241219721.db2.gz WWGNPOMHIWAMFI-QGZVFWFLSA-N 1 0 343.515 3.271 40 10 EGCBRO Cc1ccc(O)c(C[NH2+][C@@H]2CCC(=O)N[C@H]2c2cc(F)cc(F)c2)c1 ZINC000036740096 202330597 /nfs/dbraw/zinc/33/05/97/202330597.db2.gz RDTYWFJYEXGSMO-APWZRJJASA-N 1 0 346.377 3.088 40 10 EGCBRO CC[C@@H]([NH2+]CC1(N2CCCCC2)CCOCC1)c1ccccc1O ZINC000156535501 201398734 /nfs/dbraw/zinc/39/87/34/201398734.db2.gz YUDOOVWQVXAVKM-GOSISDBHSA-N 1 0 332.488 3.468 40 10 EGCBRO C[C@H](NC(=O)C1CC[NH+](C)CC1)c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000260559676 455899605 /nfs/dbraw/zinc/89/96/05/455899605.db2.gz NXGZOPXWNXWREE-IRXDYDNUSA-N 1 0 343.515 3.442 40 10 EGCBRO CC(C)(C)NC(=O)[C@@H]1Cc2ccccc2C[N@@H+]1Cc1ccccc1O ZINC000199426986 1296088964 /nfs/dbraw/zinc/08/89/64/1296088964.db2.gz TYEUHBNBXXDMEK-SFHVURJKSA-N 1 0 338.451 3.234 40 10 EGCBRO O=C(N1CCOCC1)[n+]1ccc(/C=C/c2ccc(Cl)cc2)cc1 ZINC000000173476 452527722 /nfs/dbraw/zinc/52/77/22/452527722.db2.gz COQMUUWOEFQIHY-OWOJBTEDSA-N 1 0 329.807 3.098 40 10 EGCBRO CC[n+]1cccc(/C=C/[C@@]23NC(=O)CCN2c2ccccc2C3(C)C)c1 ZINC000006711266 452975033 /nfs/dbraw/zinc/97/50/33/452975033.db2.gz KKROMADDWWBTNM-UFSNDUKISA-O 1 0 348.470 3.021 40 10 EGCBRO C[C@H](NC(=O)[C@H]1CCC[N@H+](C)C1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000216918140 241223310 /nfs/dbraw/zinc/22/33/10/241223310.db2.gz GNEDOUFTIQJOBS-AOIWGVFYSA-N 1 0 343.515 3.442 40 10 EGCBRO C[C@H](NC(=O)[C@H]1CCC[N@H+](C)C1)c1ccc(N2CCCCC2)cc1 ZINC000216918029 241222841 /nfs/dbraw/zinc/22/28/41/241222841.db2.gz OWHXCSLWVHSXHX-WMZOPIPTSA-N 1 0 329.488 3.196 40 10 EGCBRO COc1ccc([C@@H](CN(C)C)[NH2+]Cc2ccc3c(c2)CCO3)cc1 ZINC000330031993 258003064 /nfs/dbraw/zinc/00/30/64/258003064.db2.gz GWZYXRIRDNFKOD-LJQANCHMSA-N 1 0 326.440 3.023 40 10 EGCBRO O=[N+]([O-])c1ccccc1C[NH2+]Cc1ccc(N2CCSCC2)cc1 ZINC000078394119 454247665 /nfs/dbraw/zinc/24/76/65/454247665.db2.gz CPDMUXJPPLLBGB-UHFFFAOYSA-N 1 0 343.452 3.438 40 10 EGCBRO CN(C)c1ccc(C[N@@H+]2CC[C@H](c3nnc(-c4ccco4)o3)C2)cc1 ZINC000049169483 454537460 /nfs/dbraw/zinc/53/74/60/454537460.db2.gz SYWPKPSZJFPHLC-HNNXBMFYSA-N 1 0 338.411 3.385 40 10 biogenic,in-vitro EGCBRO CN(C)c1ccc([C@H](c2cc3c(cc2O)OCO3)[NH+]2CCCC2)cc1 ZINC000000045039 209387605 /nfs/dbraw/zinc/38/76/05/209387605.db2.gz JKZKDGNTBFQFRY-HXUWFJFHSA-N 1 0 340.423 3.372 40 10 EGCBRO C[C@H](NC(=O)[C@@H]1CCC[N@H+](C)C1)c1ccc(N2CCCCC2)cc1 ZINC000216917978 241223656 /nfs/dbraw/zinc/22/36/56/241223656.db2.gz OWHXCSLWVHSXHX-FUHWJXTLSA-N 1 0 329.488 3.196 40 10 EGCBRO CN(C)c1ccc(C[NH+]2CCC3(CN(c4ccccc4)C3=O)CC2)cc1 ZINC000096202923 273821467 /nfs/dbraw/zinc/82/14/67/273821467.db2.gz SSEBQOXRBWWTMB-UHFFFAOYSA-N 1 0 349.478 3.382 40 10 EGCBRO Oc1ccccc1C[NH2+]C1(Cc2cc(-c3ccccc3)on2)COC1 ZINC000072321930 216149890 /nfs/dbraw/zinc/14/98/90/216149890.db2.gz LWTYHORSFKGFEJ-UHFFFAOYSA-N 1 0 336.391 3.149 40 10 biogenic,in-vitro EGCBRO C[C@@H](NC(=O)[C@H]1CCC[N@H+](C)C1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000216918113 241223232 /nfs/dbraw/zinc/22/32/32/241223232.db2.gz GNEDOUFTIQJOBS-LMMKCTJWSA-N 1 0 343.515 3.442 40 10 EGCBRO CCN(Cc1cnc(C)nc1)c1ccc(OCC[NH+]2CCCC2)cc1 ZINC000012364722 211357493 /nfs/dbraw/zinc/35/74/93/211357493.db2.gz HKFURFBFIPOQEM-UHFFFAOYSA-N 1 0 340.471 3.286 40 10 EGCBRO COc1ccc(N2CC[NH+](CCOc3cccc(C)c3)CC2)cc1 ZINC000039561394 536699225 /nfs/dbraw/zinc/69/92/25/536699225.db2.gz VRQOUUDOSMBSTL-UHFFFAOYSA-N 1 0 326.440 3.205 40 10 EGCBRO CCN1CCc2cc(C[N@@H+]3CCC[C@@H](Cn4ccnc4C)C3)ccc21 ZINC000019659215 453657619 /nfs/dbraw/zinc/65/76/19/453657619.db2.gz LUHRMNXSJBBFAP-LJQANCHMSA-N 1 0 338.499 3.486 40 10 EGCBRO CC[C@H]([NH2+][C@H](C)Cn1ncc2ccccc2c1=O)c1ccccc1O ZINC000156977690 455159900 /nfs/dbraw/zinc/15/99/00/455159900.db2.gz SLJVFECNRJEJAN-KDOFPFPSSA-N 1 0 337.423 3.232 40 10 EGCBRO O=C1CC2(CCCC2)C(=O)N1c1ccc(O)c(C[NH+]2CCCCC2)c1 ZINC000001568798 452666923 /nfs/dbraw/zinc/66/69/23/452666923.db2.gz WTSAPITVHZANSZ-UHFFFAOYSA-N 1 0 342.439 3.202 40 10 EGCBRO CC[C@@H]([NH2+]Cc1cnn(C)c1C)c1cc(Br)ccc1O ZINC000156955525 455158434 /nfs/dbraw/zinc/15/84/34/455158434.db2.gz GDSYGQJFIQGBDD-CQSZACIVSA-N 1 0 338.249 3.438 40 10 EGCBRO C[C@H](NC(=O)[C@@H]1CCC[N@H+](C)C1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000216918092 241222594 /nfs/dbraw/zinc/22/25/94/241222594.db2.gz GNEDOUFTIQJOBS-ZIFCJYIRSA-N 1 0 343.515 3.442 40 10 EGCBRO CC[C@H]([NH2+]C[C@]1(O)CCSC1)c1cc(Br)ccc1O ZINC000156202368 455092358 /nfs/dbraw/zinc/09/23/58/455092358.db2.gz ZNHCISIFMADZLR-GXTWGEPZSA-N 1 0 346.290 3.063 40 10 EGCBRO CC[C@@H]([NH2+][C@H](C)Cn1ncc2ccccc2c1=O)c1ccccc1O ZINC000156977852 455159734 /nfs/dbraw/zinc/15/97/34/455159734.db2.gz SLJVFECNRJEJAN-RDTXWAMCSA-N 1 0 337.423 3.232 40 10 EGCBRO COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCOCCO)c2c1 ZINC000005374329 452864871 /nfs/dbraw/zinc/86/48/71/452864871.db2.gz PWCFEJNYNHLMPH-UHFFFAOYSA-N 1 0 346.814 3.471 40 10 EGCBRO CC[C@@H]([NH2+][C@@H]1C=C[C@H](CO)C1)c1cc(Br)ccc1O ZINC000156412344 455115181 /nfs/dbraw/zinc/11/51/81/455115181.db2.gz DIIGVRKNXXIVGU-ZKYQVNSYSA-N 1 0 326.234 3.132 40 10 EGCBRO Cc1cc(O)c(C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1C ZINC000016081792 453593654 /nfs/dbraw/zinc/59/36/54/453593654.db2.gz FPJHIGHRZKVUJF-UHFFFAOYSA-N 1 0 341.411 3.239 40 10 EGCBRO COCc1cc(C[C@@H]2C[C@H]([NH2+]Cc3ccccc3O)C2(C)C)no1 ZINC000067889885 215242840 /nfs/dbraw/zinc/24/28/40/215242840.db2.gz MDWMKJDAHSQXTO-KDOFPFPSSA-N 1 0 330.428 3.274 40 10 biogenic,in-vitro EGCBRO C[C@@H](NC(=O)[C@H]1CCC[N@H+](C)C1)c1ccc(N2CCC(C)CC2)cc1 ZINC000216917733 241222054 /nfs/dbraw/zinc/22/20/54/241222054.db2.gz MNYGSQGRBNXNKG-MJGOQNOKSA-N 1 0 343.515 3.442 40 10 EGCBRO Cc1cccc(CN2CC[NH+](Cc3cccc(C)c3O)CC2)c1O ZINC000019313348 212014574 /nfs/dbraw/zinc/01/45/74/212014574.db2.gz OZEKCGOUMKDWNS-UHFFFAOYSA-N 1 0 326.440 3.032 40 10 EGCBRO CC[N@@H+]1CCC[C@H]1CN(Cc1ccccn1)Cc1ccccc1O ZINC000019527142 285283706 /nfs/dbraw/zinc/28/37/06/285283706.db2.gz RUZCSTNJDIPAJZ-IBGZPJMESA-N 1 0 325.456 3.274 40 10 EGCBRO C[C@@H](NC(=O)C1CC[NH+](C)CC1)c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000260559673 455899433 /nfs/dbraw/zinc/89/94/33/455899433.db2.gz NXGZOPXWNXWREE-DLBZAZTESA-N 1 0 343.515 3.442 40 10 EGCBRO CN(C)[C@@H]1C[N@H+](Cc2ccccc2O)C[C@H]1c1cn(C)c2ccccc12 ZINC000072395131 216193231 /nfs/dbraw/zinc/19/32/31/216193231.db2.gz ZCESEIFCDJDLFP-PZJWPPBQSA-N 1 0 349.478 3.414 40 10 EGCBRO CC[C@@H]([NH2+]C[C@]1(O)CCSC1)c1cc(Br)ccc1O ZINC000156202489 455092537 /nfs/dbraw/zinc/09/25/37/455092537.db2.gz ZNHCISIFMADZLR-TZMCWYRMSA-N 1 0 346.290 3.063 40 10 EGCBRO CC[n+]1cccc(/C=C/[C@]23NC(=O)CCN2c2ccccc2C3(C)C)c1 ZINC000006711264 452975758 /nfs/dbraw/zinc/97/57/58/452975758.db2.gz KKROMADDWWBTNM-SDNYCIMKSA-O 1 0 348.470 3.021 40 10 EGCBRO CC[C@H]([NH2+][C@@H](C)Cn1ncc2ccccc2c1=O)c1ccccc1O ZINC000156977393 455159646 /nfs/dbraw/zinc/15/96/46/455159646.db2.gz SLJVFECNRJEJAN-KSSFIOAISA-N 1 0 337.423 3.232 40 10 EGCBRO C[C@@H](NC(=O)[C@H]1CCC[N@H+](C)C1)c1ccc(N2CCCCC2)cc1 ZINC000216918001 241223158 /nfs/dbraw/zinc/22/31/58/241223158.db2.gz OWHXCSLWVHSXHX-AEFFLSMTSA-N 1 0 329.488 3.196 40 10 EGCBRO CC[C@H]([NH2+]CCc1ccnn1C)c1cc(Br)ccc1O ZINC000158119545 455271293 /nfs/dbraw/zinc/27/12/93/455271293.db2.gz DYEMUGNPSMBYOK-AWEZNQCLSA-N 1 0 338.249 3.172 40 10 EGCBRO COc1cccc(C=c2sc3[s+]c(C(C)=O)c(C)n3c2=O)c1O ZINC000001637233 452672891 /nfs/dbraw/zinc/67/28/91/452672891.db2.gz NIERRLMMIRCAGA-UHFFFAOYSA-O 1 0 348.425 3.048 40 10 EGCBRO Oc1ccc([C@@H]2Nc3cc(Cl)ccc3C3=[NH+]CCCN32)cc1O ZINC000012188573 453350423 /nfs/dbraw/zinc/35/04/23/453350423.db2.gz MTXVFUZVZDDGTK-MRXNPFEDSA-N 1 0 329.787 3.328 40 10 EGCBRO CC[C@H]([NH2+]Cc1cnn(C)c1C)c1cc(Br)ccc1O ZINC000156955387 455158575 /nfs/dbraw/zinc/15/85/75/455158575.db2.gz GDSYGQJFIQGBDD-AWEZNQCLSA-N 1 0 338.249 3.438 40 10 EGCBRO CC(C)(C)NC(=O)[C@H]1Cc2ccccc2C[N@@H+]1Cc1ccccc1O ZINC000199427004 1296088900 /nfs/dbraw/zinc/08/89/00/1296088900.db2.gz TYEUHBNBXXDMEK-GOSISDBHSA-N 1 0 338.451 3.234 40 10 EGCBRO COc1ccc([C@H](c2cc3c(cc2O)OCO3)[NH+]2CCCC2)cc1 ZINC000001587300 452669853 /nfs/dbraw/zinc/66/98/53/452669853.db2.gz TUODYFDDFYVYBP-LJQANCHMSA-N 1 0 327.380 3.315 40 10 EGCBRO C[C@H](NC(=O)[C@H]1CCC[N@H+](C)C1)c1ccc(N2CCC(C)CC2)cc1 ZINC000216917757 241223152 /nfs/dbraw/zinc/22/31/52/241223152.db2.gz MNYGSQGRBNXNKG-HKUYNNGSSA-N 1 0 343.515 3.442 40 10 EGCBRO Fc1ccc(C[N@@H+]2CCCN(c3ccc4c(c3)OCCO4)CC2)cc1 ZINC000004935460 452825252 /nfs/dbraw/zinc/82/52/52/452825252.db2.gz IIESTFHOHPSDIQ-UHFFFAOYSA-N 1 0 342.414 3.309 40 10 EGCBRO CC[C@H]([NH2+][C@@H]1C=C[C@H](CO)C1)c1cc(Br)ccc1O ZINC000156412248 201399287 /nfs/dbraw/zinc/39/92/87/201399287.db2.gz DIIGVRKNXXIVGU-SUHUHFCYSA-N 1 0 326.234 3.132 40 10 EGCBRO Oc1ccc(Cl)cc1C[NH+]1CCC(O)(c2cccnc2F)CC1 ZINC000013265819 453455990 /nfs/dbraw/zinc/45/59/90/453455990.db2.gz ACKIHHONIOJIAF-UHFFFAOYSA-N 1 0 336.794 3.063 40 10 EGCBRO CC[NH+](CC)CCOc1ccc(/N=N/c2ccc(N)nc2N)cc1 ZINC000016941369 453624491 /nfs/dbraw/zinc/62/44/91/453624491.db2.gz BYPQUOPSIOBZHA-QURGRASLSA-N 1 0 328.420 3.382 40 10 EGCBRO CCOc1cccc(C[NH2+]Cc2cccc(N3CCOC3=O)c2)c1O ZINC000066974094 215099652 /nfs/dbraw/zinc/09/96/52/215099652.db2.gz AWDUKYNANBKLFK-UHFFFAOYSA-N 1 0 342.395 3.037 40 10 EGCBRO Oc1ccc([C@H]2Nc3cc(Cl)ccc3C3=[NH+]CCCN32)cc1O ZINC000012188576 280452175 /nfs/dbraw/zinc/45/21/75/280452175.db2.gz MTXVFUZVZDDGTK-INIZCTEOSA-N 1 0 329.787 3.328 40 10 EGCBRO CC(C)(C)c1cc(C[NH+](CCO)CCO)c(O)c(-c2ccccc2)c1 ZINC000001718280 452674186 /nfs/dbraw/zinc/67/41/86/452674186.db2.gz BPJRSJRXANCQRV-UHFFFAOYSA-N 1 0 343.467 3.143 40 10 EGCBRO COc1cc2c(cc1OC)[C@H](C)[N@H+](CCc1ccc(N)cc1)CC2 ZINC000001854204 452679454 /nfs/dbraw/zinc/67/94/54/452679454.db2.gz KUYSNZZXTMKUTK-AWEZNQCLSA-N 1 0 326.440 3.448 40 10 in-man EGCBRO CC[C@@H]([NH2+][C@@H](C)c1ccc(S(=O)(=O)NC)cc1)c1ccccc1O ZINC000155288476 201397801 /nfs/dbraw/zinc/39/78/01/201397801.db2.gz DUDZDUSZQLGDDO-SUMWQHHRSA-N 1 0 348.468 3.102 40 10 EGCBRO C[C@H](NC(=O)[C@@H]1CCC[N@H+](C)C1)c1ccc(N2CCC(C)CC2)cc1 ZINC000216917706 241222378 /nfs/dbraw/zinc/22/23/78/241222378.db2.gz MNYGSQGRBNXNKG-PKOBYXMFSA-N 1 0 343.515 3.442 40 10 EGCBRO CC[C@@H]([NH2+][C@H](C)c1ccc(S(=O)(=O)NC)cc1)c1ccccc1O ZINC000155288678 201398096 /nfs/dbraw/zinc/39/80/96/201398096.db2.gz DUDZDUSZQLGDDO-CXAGYDPISA-N 1 0 348.468 3.102 40 10 EGCBRO CC[C@@H]([NH2+]CCc1ccnn1C)c1cc(Br)ccc1O ZINC000158119676 455271242 /nfs/dbraw/zinc/27/12/42/455271242.db2.gz DYEMUGNPSMBYOK-CQSZACIVSA-N 1 0 338.249 3.172 40 10 EGCBRO CN(C)c1ccc(C[N@@H+]2CC[C@H](c3nnc(-c4cccnc4)o3)C2)cc1 ZINC000049169661 204369670 /nfs/dbraw/zinc/36/96/70/204369670.db2.gz CONKXKQXXMOCII-KRWDZBQOSA-N 1 0 349.438 3.187 40 10 biogenic,in-vitro EGCBRO Cc1cc(N2CCCC2)c(F)cc1C[N@H+](CCO)Cc1cccnc1 ZINC000012147793 453347727 /nfs/dbraw/zinc/34/77/27/453347727.db2.gz JDYDEEXIEMNWTE-UHFFFAOYSA-N 1 0 343.446 3.124 40 10 EGCBRO C[C@@H](NC(=O)[C@@H]1CCC[N@H+](C)C1)c1ccc(N2CCC(C)CC2)cc1 ZINC000216917679 241222459 /nfs/dbraw/zinc/22/24/59/241222459.db2.gz MNYGSQGRBNXNKG-IEBWSBKVSA-N 1 0 343.515 3.442 40 10 EGCBRO C[C@H](NC(=O)C1CC[NH+](C)CC1)c1ccc(N2CCC(C)CC2)cc1 ZINC000216924174 241222933 /nfs/dbraw/zinc/22/29/33/241222933.db2.gz BBAPFVKJVSSGNP-KRWDZBQOSA-N 1 0 343.515 3.442 40 10 EGCBRO COc1cccc(-c2c[nH+]c(NCc3ccc(O)c(O)c3)n2C)c1 ZINC000199412832 1296088949 /nfs/dbraw/zinc/08/89/49/1296088949.db2.gz JEFFPJWBDYJZRK-UHFFFAOYSA-N 1 0 325.368 3.119 40 10 EGCBRO C[C@@H](NC(=O)C1CC[NH+](C)CC1)c1ccc(N2CCC(C)CC2)cc1 ZINC000216924152 241221776 /nfs/dbraw/zinc/22/17/76/241221776.db2.gz BBAPFVKJVSSGNP-QGZVFWFLSA-N 1 0 343.515 3.442 40 10 EGCBRO C[NH+](C)CCCN(Cc1ccccn1)Cc1cc(Cl)ccc1O ZINC000013990750 453495533 /nfs/dbraw/zinc/49/55/33/453495533.db2.gz FJGQDLZMRBASGU-UHFFFAOYSA-N 1 0 333.863 3.395 40 10 EGCBRO C[C@@H](NC(=O)[C@@H]1CCC[N@H+](C)C1)c1ccc(N2CCCCC2)cc1 ZINC000216917950 241223282 /nfs/dbraw/zinc/22/32/82/241223282.db2.gz OWHXCSLWVHSXHX-SJLPKXTDSA-N 1 0 329.488 3.196 40 10 EGCBRO CN(C)c1ccc([C@@H](c2cc3c(cc2O)OCO3)[NH+]2CCCC2)cc1 ZINC000000045038 209388619 /nfs/dbraw/zinc/38/86/19/209388619.db2.gz JKZKDGNTBFQFRY-FQEVSTJZSA-N 1 0 340.423 3.372 40 10 EGCBRO CCCCOCc1cc(C[NH+]2CCN(C)CC2)c(O)c2ncccc12 ZINC000019364705 212020994 /nfs/dbraw/zinc/02/09/94/212020994.db2.gz SOALJBSEAGNYKO-UHFFFAOYSA-N 1 0 343.471 3.005 40 10 EGCBRO CC(=O)Oc1cccc2c(C(=O)C[N+]#N)cc(-c3ccccc3)nc12 ZINC000005014790 210361552 /nfs/dbraw/zinc/36/15/52/210361552.db2.gz DJYYBYAPZYVREF-UHFFFAOYSA-N 1 0 331.331 3.310 40 10 EGCBRO COc1ccc([C@@H](c2cc3c(cc2O)OCO3)[NH+]2CCCC2)cc1 ZINC000006411367 452943818 /nfs/dbraw/zinc/94/38/18/452943818.db2.gz TUODYFDDFYVYBP-IBGZPJMESA-N 1 0 327.380 3.315 40 10 EGCBRO CC[C@H]([NH2+]CC1(N2CCCCC2)CCOCC1)c1ccccc1O ZINC000156535377 455129689 /nfs/dbraw/zinc/12/96/89/455129689.db2.gz YUDOOVWQVXAVKM-SFHVURJKSA-N 1 0 332.488 3.468 40 10 EGCBRO C[NH+]1CCC(CC(=O)NCc2ccc(N3CCCCC3)cc2)CC1 ZINC000216899686 241219972 /nfs/dbraw/zinc/21/99/72/241219972.db2.gz HRPAUDITYQHZQF-UHFFFAOYSA-N 1 0 329.488 3.025 40 10 EGCBRO C[C@H]1CCCN(c2ccc(CNC(=O)CC3CC[NH+](C)CC3)cc2)C1 ZINC000216904951 241220095 /nfs/dbraw/zinc/22/00/95/241220095.db2.gz WWGNPOMHIWAMFI-KRWDZBQOSA-N 1 0 343.515 3.271 40 10 EGCBRO CC[NH+](CC)CCN1C(=O)/C(=C/c2ccc(C=O)cc2)SC1=S ZINC000005375063 452865067 /nfs/dbraw/zinc/86/50/67/452865067.db2.gz PVLWTFRKODAKMR-PTNGSMBKSA-N 1 0 348.493 3.042 40 10 EGCBRO C[C@@H](NC(=O)C1CC[NH+](C)CC1)c1ccc(N2CCCCC2)cc1 ZINC000216924234 241223302 /nfs/dbraw/zinc/22/33/02/241223302.db2.gz CVLMQUMKCAXTFI-MRXNPFEDSA-N 1 0 329.488 3.196 40 10 EGCBRO Cc1ccc(O)c(CN2CC[NH+](Cc3cc(C)ccc3O)CC2)c1 ZINC000019365153 212020747 /nfs/dbraw/zinc/02/07/47/212020747.db2.gz BFAIODMVERHPLO-UHFFFAOYSA-N 1 0 326.440 3.032 40 10 EGCBRO CC[C@H]([NH2+][C@@H](C)c1ccc(S(=O)(=O)NC)cc1)c1ccccc1O ZINC000155288372 529652455 /nfs/dbraw/zinc/65/24/55/529652455.db2.gz DUDZDUSZQLGDDO-GUYCJALGSA-N 1 0 348.468 3.102 40 10 EGCBRO CCCc1ncc(C[N@@H+]2CCCN(c3ccc(OC)cc3)CC2)cn1 ZINC000019525762 212038324 /nfs/dbraw/zinc/03/83/24/212038324.db2.gz RFPGKGOWZJZPNI-UHFFFAOYSA-N 1 0 340.471 3.150 40 10 EGCBRO C=Cn1ncc(C[N@H+]2CCCN(c3ccc(OC)cc3)CC2)c1C ZINC000019554373 212040590 /nfs/dbraw/zinc/04/05/90/212040590.db2.gz LDEUWJAMZCOYID-UHFFFAOYSA-N 1 0 326.444 3.013 40 10 EGCBRO CC[C@@H]([NH2+]CCc1nc(C)no1)c1cc(Br)ccc1O ZINC000156480709 455123892 /nfs/dbraw/zinc/12/38/92/455123892.db2.gz CMGFVJVUZXXDDZ-GFCCVEGCSA-N 1 0 340.221 3.130 40 10 EGCBRO CC[C@H]([NH2+][C@H](C)c1ccc(S(=O)(=O)NC)cc1)c1ccccc1O ZINC000155288575 529666994 /nfs/dbraw/zinc/66/69/94/529666994.db2.gz DUDZDUSZQLGDDO-DYVFJYSZSA-N 1 0 348.468 3.102 40 10 EGCBRO Oc1ccccc1C[NH2+]C1CCN(Cc2ccc(F)c(F)c2)CC1 ZINC000078394127 217046635 /nfs/dbraw/zinc/04/66/35/217046635.db2.gz NPTZIJODGGMPNC-UHFFFAOYSA-N 1 0 332.394 3.425 40 10 EGCBRO C[NH+](C)CCCNc1ccc([N+](=O)[O-])c2nc3ccccc3c(N)c12 ZINC000031852805 453856410 /nfs/dbraw/zinc/85/64/10/453856410.db2.gz LCDONRWWUHTTBU-UHFFFAOYSA-N 1 0 339.399 3.242 40 10 EGCBRO Cc1cc(O)c(C[NH+]2CCC(CC(=O)N3CCCC3)CC2)cc1C ZINC000059579268 454260863 /nfs/dbraw/zinc/26/08/63/454260863.db2.gz MHVYDIYDKYLDGF-UHFFFAOYSA-N 1 0 330.472 3.234 40 10 EGCBRO C[C@H](NC(=O)C1CC[NH+](C)CC1)c1ccc(N2CCCCC2)cc1 ZINC000216924252 241223003 /nfs/dbraw/zinc/22/30/03/241223003.db2.gz CVLMQUMKCAXTFI-INIZCTEOSA-N 1 0 329.488 3.196 40 10 EGCBRO C[NH+](C)CCNC(=O)c1cccc2nc3c(ccc4ccccc43)nc21 ZINC000005808506 452903254 /nfs/dbraw/zinc/90/32/54/452903254.db2.gz TYTLWVIJHWWGIZ-UHFFFAOYSA-N 1 0 344.418 3.228 40 10 EGCBRO CC[C@H]([NH2+]CCc1nc(C)no1)c1cc(Br)ccc1O ZINC000156480593 455123918 /nfs/dbraw/zinc/12/39/18/455123918.db2.gz CMGFVJVUZXXDDZ-LBPRGKRZSA-N 1 0 340.221 3.130 40 10 EGCBRO C[C@@H](NC(=O)C1CC[NH+](C)CC1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000216924280 241221817 /nfs/dbraw/zinc/22/18/17/241221817.db2.gz NXGZOPXWNXWREE-IAGOWNOFSA-N 1 0 343.515 3.442 40 10 EGCBRO CN(C)c1ccc(C[N@@H+]2CC[C@H](c3nnc(-c4ccncc4)o3)C2)cc1 ZINC000049169569 213991931 /nfs/dbraw/zinc/99/19/31/213991931.db2.gz LTVQFOKARDDGIA-KRWDZBQOSA-N 1 0 349.438 3.187 40 10 biogenic,in-vitro EGCBRO CC[NH+](CC)CCOc1ccc(N=Nc2ccc(N)nc2N)cc1 ZINC000004579037 452809249 /nfs/dbraw/zinc/80/92/49/452809249.db2.gz BYPQUOPSIOBZHA-UHFFFAOYSA-N 1 0 328.420 3.382 40 10 EGCBRO CC[N@@H+]1CCC[C@@H]1CN(Cc1ccccn1)Cc1ccccc1O ZINC000019527141 212037993 /nfs/dbraw/zinc/03/79/93/212037993.db2.gz RUZCSTNJDIPAJZ-LJQANCHMSA-N 1 0 325.456 3.274 40 10 EGCBRO Cc1ccc(/C=C/C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1 ZINC000216931368 241225014 /nfs/dbraw/zinc/22/50/14/241225014.db2.gz RYXIMVSBXZOHLK-FMIVXFBMSA-N 1 0 349.478 3.076 40 10 EGCBRO C[N@H+](CCOc1ccc(Cl)cc1)Cc1cc2c(cc1O)OCO2 ZINC000007981734 453144585 /nfs/dbraw/zinc/14/45/85/453144585.db2.gz UNLNIVSFJXJYKX-UHFFFAOYSA-N 1 0 335.787 3.285 40 10 EGCBRO CN(c1ccc(CNC(=O)C2CC[NH2+]CC2)cc1)C1CCCCC1 ZINC000195543770 455982705 /nfs/dbraw/zinc/98/27/05/455982705.db2.gz OVBVSKPAWKLGPM-UHFFFAOYSA-N 1 0 329.488 3.071 40 10 EGCBRO COc1ccc(-c2c[nH+]c(NCc3ccc(O)c(O)c3)n2C)cc1 ZINC000199412873 1296088255 /nfs/dbraw/zinc/08/82/55/1296088255.db2.gz AQQQDGLWSMMOFH-UHFFFAOYSA-N 1 0 325.368 3.119 40 10 EGCBRO CC(C)Cc1cc(CC2([NH2+]Cc3ccc(N(C)C)cc3)COC2)no1 ZINC000067898214 215244770 /nfs/dbraw/zinc/24/47/70/215244770.db2.gz UTNASQLLQFWNKD-UHFFFAOYSA-N 1 0 343.471 3.040 40 10 biogenic,in-vitro EGCBRO CC[NH+](CC)CCOc1ccc(/N=N\c2ccc(N)nc2N)cc1 ZINC000104218827 284646325 /nfs/dbraw/zinc/64/63/25/284646325.db2.gz BYPQUOPSIOBZHA-DQRAZIAOSA-N 1 0 328.420 3.382 40 10 EGCBRO CC[C@@H]([NH2+]C[C@@]1(O)CCSC1)c1cc(Br)ccc1O ZINC000156202716 455092574 /nfs/dbraw/zinc/09/25/74/455092574.db2.gz ZNHCISIFMADZLR-OCCSQVGLSA-N 1 0 346.290 3.063 40 10 EGCBRO CC[C@@H]([NH2+][C@@H](C)Cn1ncc2ccccc2c1=O)c1ccccc1O ZINC000156977549 455159615 /nfs/dbraw/zinc/15/96/15/455159615.db2.gz SLJVFECNRJEJAN-KBXCAEBGSA-N 1 0 337.423 3.232 40 10 EGCBRO CCN1CCc2cc(C[N@@H+]3CCC[C@H](Cn4ccnc4C)C3)ccc21 ZINC000072399287 216193368 /nfs/dbraw/zinc/19/33/68/216193368.db2.gz LUHRMNXSJBBFAP-IBGZPJMESA-N 1 0 338.499 3.486 40 10 EGCBRO C[C@@H](NC(=O)[C@@H]1CCC[N@H+](C)C1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000216918065 241223848 /nfs/dbraw/zinc/22/38/48/241223848.db2.gz GNEDOUFTIQJOBS-ZHALLVOQSA-N 1 0 343.515 3.442 40 10 EGCBRO Oc1cc2c(cc1C[NH+]1CCN(Cc3cccs3)CC1)CCC2 ZINC000022019079 212270796 /nfs/dbraw/zinc/27/07/96/212270796.db2.gz ORJAJXNDAMAPCU-UHFFFAOYSA-N 1 0 328.481 3.260 40 10 EGCBRO COc1ccc(N2CC[NH+](C[C@@H](O)c3cc(C)sc3C)CC2)cc1 ZINC000019567885 453657241 /nfs/dbraw/zinc/65/72/41/453657241.db2.gz MNOCVOFEVNYYQM-LJQANCHMSA-N 1 0 346.496 3.229 40 10 EGCBRO COc1ccc(N2CC[NH+](C[C@H](O)c3cc(C)sc3C)CC2)cc1 ZINC000019567888 453657651 /nfs/dbraw/zinc/65/76/51/453657651.db2.gz MNOCVOFEVNYYQM-IBGZPJMESA-N 1 0 346.496 3.229 40 10 EGCBRO