smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=S1(=O)C[C@@H]2[NH2+][C@@H]3CS(=O)(=O)C[C@H]3N(Cc3ccccc3Cl)[C@@H]2C1 ZINC000575421532 530687824 /nfs/dbraw/zinc/68/78/24/530687824.db2.gz IYSTZUSYCFDMRV-LXTVHRRPSA-N 1 2 390.914 0.076 40 0 GCABLO O=S1(=O)C[C@@H]2[NH2+][C@@H]3CS(=O)(=O)C[C@H]3N(Cc3cccc(Cl)c3)[C@@H]2C1 ZINC000575423129 530688842 /nfs/dbraw/zinc/68/88/42/530688842.db2.gz OKKXYBLYIOKFOT-LXTVHRRPSA-N 1 2 390.914 0.076 40 0 GCABLO Cc1nc2ccccc2n1CCC(=O)N[C@@H]1CCC[C@@H]([N@@H+]2CCNC(=O)C2)[C@@H]1O ZINC000257291739 212018085 /nfs/dbraw/zinc/01/80/85/212018085.db2.gz QIKLBSAJDCVGPV-HGHGUNKESA-N 1 2 399.495 0.565 40 0 GCABLO Cc1nc2ccccc2n1CCC(=O)N[C@@H]1CCC[C@@H]([N@H+]2CCNC(=O)C2)[C@@H]1O ZINC000257291739 212018087 /nfs/dbraw/zinc/01/80/87/212018087.db2.gz QIKLBSAJDCVGPV-HGHGUNKESA-N 1 2 399.495 0.565 40 0 GCABLO CC(=O)N1CC[NH+]([C@H]2CCN(C(=O)c3[nH]nc4ccccc43)CC[C@@H]2O)CC1 ZINC000257275307 212015439 /nfs/dbraw/zinc/01/54/39/212015439.db2.gz NOVDDMGCFBMSHQ-ROUUACIJSA-N 1 2 385.468 0.693 40 0 GCABLO Nc1cc(-c2cncnc2[C@@H]2CN(C(=O)CN3CCOCC3)CCO2)cc[nH+]1 ZINC000257222214 212005842 /nfs/dbraw/zinc/00/58/42/212005842.db2.gz DSKPBKGSNJKXGA-INIZCTEOSA-N 1 2 384.440 0.353 40 0 GCABLO O=C(c1cc2cccc(F)c2[nH]1)N1CC[C@@H](O)[C@@H](O)[C@H]([NH+]2CCOCC2)C1 ZINC000257210267 212003896 /nfs/dbraw/zinc/00/38/96/212003896.db2.gz BTWRFYMNQDUMIX-NUJGCVRESA-N 1 2 377.416 0.576 40 0 GCABLO Cc1cc(OCC(=O)N(C)[C@@H]2CC[C@@H]([N@@H+]3CCNC(=O)C3)[C@@H]2O)ccc1Cl ZINC000257208241 212002753 /nfs/dbraw/zinc/00/27/53/212002753.db2.gz BLHKTBNPPVRXMD-GPMSIDNRSA-N 1 2 395.887 0.809 40 0 GCABLO Cc1cc(OCC(=O)N(C)[C@@H]2CC[C@@H]([N@H+]3CCNC(=O)C3)[C@@H]2O)ccc1Cl ZINC000257208241 212002754 /nfs/dbraw/zinc/00/27/54/212002754.db2.gz BLHKTBNPPVRXMD-GPMSIDNRSA-N 1 2 395.887 0.809 40 0 GCABLO CC(C)[C@H](CO)Nc1nc(NCC[NH+]2CCOCC2)cc(C(F)(F)F)n1 ZINC000328969480 209154717 /nfs/dbraw/zinc/15/47/17/209154717.db2.gz DEOATNMPXMNNIG-LBPRGKRZSA-N 1 2 377.411 0.512 40 0 GCABLO CS(=O)(=O)NC[C@H]1CN(C(=O)CCOc2ccccc2)Cc2c[nH+]cn21 ZINC000247559706 206132382 /nfs/dbraw/zinc/13/23/82/206132382.db2.gz YIBYQKFAGQWQPH-HNNXBMFYSA-N 1 2 378.454 0.785 40 0 GCABLO Cc1c2cc(F)ccc2[nH]c1C(=O)N1CC[C@@H](O)[C@@H](O)[C@H]([NH+]2CCOCC2)C1 ZINC000257209158 206158637 /nfs/dbraw/zinc/15/86/37/206158637.db2.gz BPGANBAXARCDDV-LMMKCTJWSA-N 1 2 391.443 0.884 40 0 GCABLO Cc1nc2cc(C(=O)N[C@@H]3CCC[C@@H]([N@@H+]4CCNC(=O)C4)[C@@H]3O)ccc2n1C ZINC000257283088 206171166 /nfs/dbraw/zinc/17/11/66/206171166.db2.gz OWSNXSHTKRMQON-LSBZLQRGSA-N 1 2 385.468 0.325 40 0 GCABLO Cc1nc2cc(C(=O)N[C@@H]3CCC[C@@H]([N@H+]4CCNC(=O)C4)[C@@H]3O)ccc2n1C ZINC000257283088 206171168 /nfs/dbraw/zinc/17/11/68/206171168.db2.gz OWSNXSHTKRMQON-LSBZLQRGSA-N 1 2 385.468 0.325 40 0 GCABLO CNC(=O)[C@H]1CN(C(=O)Cn2nc(C)nc2C)CC[N@@H+]1CCc1ccccc1 ZINC000257249508 206165565 /nfs/dbraw/zinc/16/55/65/206165565.db2.gz JIRSLUJOFQIVPQ-GOSISDBHSA-N 1 2 384.484 0.396 40 0 GCABLO CNC(=O)[C@H]1CN(C(=O)Cn2nc(C)nc2C)CC[N@H+]1CCc1ccccc1 ZINC000257249508 206165570 /nfs/dbraw/zinc/16/55/70/206165570.db2.gz JIRSLUJOFQIVPQ-GOSISDBHSA-N 1 2 384.484 0.396 40 0 GCABLO COc1ccc(C(=O)N2CC[N@H+](C(C)C)[C@@H](C(N)=O)C2)cc1Cn1cccn1 ZINC000257279437 206171040 /nfs/dbraw/zinc/17/10/40/206171040.db2.gz OGQNKUHLJZWTPZ-QGZVFWFLSA-N 1 2 385.468 0.960 40 0 GCABLO COc1ccc(C(=O)N2CC[N@@H+](C(C)C)[C@@H](C(N)=O)C2)cc1Cn1cccn1 ZINC000257279437 206171044 /nfs/dbraw/zinc/17/10/44/206171044.db2.gz OGQNKUHLJZWTPZ-QGZVFWFLSA-N 1 2 385.468 0.960 40 0 GCABLO CCCC(=O)N1CCC2(CC1)O[C@H](C(=O)N1CC[NH+](C)CC1)Cn1ccnc12 ZINC000096243752 211325193 /nfs/dbraw/zinc/32/51/93/211325193.db2.gz GRSWEPWJCZUORR-INIZCTEOSA-N 1 2 389.500 0.674 40 0 GCABLO COc1ccc(OC)c(N(CC(=O)NCCCn2cc[nH+]c2)S(C)(=O)=O)c1 ZINC000408602881 532965051 /nfs/dbraw/zinc/96/50/51/532965051.db2.gz DCGWQFFKCLXBGX-UHFFFAOYSA-N 1 2 396.469 0.873 40 0 GCABLO COc1ccc(NC(=O)[C@H]2CC(=O)Nc3[nH+]c(N4CCOCC4)nc(N)c32)cc1 ZINC000020674098 210354871 /nfs/dbraw/zinc/35/48/71/210354871.db2.gz UREZTSVZZRVLQA-ZDUSSCGKSA-N 1 2 398.423 0.969 40 0 GCABLO O=C(c1cccnc1)N1CC2(C1)CN(C(=O)c1cccnc1)C[C@@H]1C[C@@H](O)C[N@H+]12 ZINC000514290166 560030232 /nfs/dbraw/zinc/03/02/32/560030232.db2.gz UUSFSRGTHVQLSA-ZWKOTPCHSA-N 1 2 393.447 0.262 40 0 biogenic,in-vitro GCABLO O=C(c1cccnc1)N1CC2(C1)CN(C(=O)c1cccnc1)C[C@@H]1C[C@@H](O)C[N@@H+]12 ZINC000514290166 560030234 /nfs/dbraw/zinc/03/02/34/560030234.db2.gz UUSFSRGTHVQLSA-ZWKOTPCHSA-N 1 2 393.447 0.262 40 0 biogenic,in-vitro GCABLO O=C1[C@@H]2C[C@@H](O)CN2C2(C[NH+](Cc3ccccn3)C2)C(=O)N1Cc1ccccc1 ZINC000225381987 560044156 /nfs/dbraw/zinc/04/41/56/560044156.db2.gz IAODHGPEINCJCG-MOPGFXCFSA-N 1 2 392.459 0.640 40 0 biogenic,in-vitro GCABLO NC(=O)C[C@]1(COc2ccc(F)cc2)CN(C(=O)Cn2cc[nH+]c2)CCO1 ZINC000585283976 570252135 /nfs/dbraw/zinc/25/21/35/570252135.db2.gz PYXLXQAWVDCUQJ-GOSISDBHSA-N 1 2 376.388 0.574 40 0 GCABLO CC(=O)OCC1(CC(=O)N2CCOCC2)CC[NH+](Cc2nccn2C)CC1 ZINC000585294146 570263494 /nfs/dbraw/zinc/26/34/94/570263494.db2.gz QSPRRGACJRDIGP-UHFFFAOYSA-N 1 2 378.473 0.814 40 0 GCABLO CC(=O)N1C[C@H]([NH2+][C@H](Cc2c[nH+]c[nH]2)C(=O)[O-])C(c2ccc(N(C)C)cc2)=N1 ZINC000006022447 570275629 /nfs/dbraw/zinc/27/56/29/570275629.db2.gz JWWXOYVUAOFRDC-SJORKVTESA-N 1 2 384.440 0.696 40 0 GCABLO CC(=O)N1C[C@H]([NH2+][C@H](Cc2c[nH]c[nH+]2)C(=O)[O-])C(c2ccc(N(C)C)cc2)=N1 ZINC000006022447 570275630 /nfs/dbraw/zinc/27/56/30/570275630.db2.gz JWWXOYVUAOFRDC-SJORKVTESA-N 1 2 384.440 0.696 40 0 GCABLO O=C(NCCCn1cc[nH+]c1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 ZINC000022525327 570320231 /nfs/dbraw/zinc/32/02/31/570320231.db2.gz GINONBLMVWSREZ-UHFFFAOYSA-N 1 2 392.481 0.865 40 0 GCABLO CC(C)Oc1ccc(N(CC(=O)NCC[NH+]2CCOCC2)S(C)(=O)=O)cc1 ZINC000219147351 570348182 /nfs/dbraw/zinc/34/81/82/570348182.db2.gz OXUOIMXFSYPEMK-UHFFFAOYSA-N 1 2 399.513 0.688 40 0 GCABLO Cn1c[nH+]cc1CN1CC2(C1)CN(C(=O)c1ccccc1)C[C@@H]1COCCN12 ZINC000604381964 570353133 /nfs/dbraw/zinc/35/31/33/570353133.db2.gz WVPOFIQPNNKAIR-LJQANCHMSA-N 1 2 381.480 0.831 40 0 biogenic,in-vitro GCABLO CCCc1onc(C)c1C(=O)N1CC2(C1)C[N@H+](CC1CC1)[C@H](C(=O)NC)CO2 ZINC000575404330 570520560 /nfs/dbraw/zinc/52/05/60/570520560.db2.gz LPWUIUAVTOUUPB-HNNXBMFYSA-N 1 2 390.484 0.987 40 0 GCABLO CCCc1onc(C)c1C(=O)N1CC2(C1)C[N@@H+](CC1CC1)[C@H](C(=O)NC)CO2 ZINC000575404330 570520563 /nfs/dbraw/zinc/52/05/63/570520563.db2.gz LPWUIUAVTOUUPB-HNNXBMFYSA-N 1 2 390.484 0.987 40 0 GCABLO O=C1CCC(=O)N1c1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1 ZINC000225084248 570547970 /nfs/dbraw/zinc/54/79/70/570547970.db2.gz MRTHRBNRUNBIOT-UHFFFAOYSA-N 1 2 381.454 0.341 40 0 GCABLO Cc1ccc(OCC(=O)N2Cc3c[nH+]cn3[C@H](CNS(C)(=O)=O)C2)cc1 ZINC000248005039 570719656 /nfs/dbraw/zinc/71/96/56/570719656.db2.gz GCGKYLKYLLZALJ-OAHLLOKOSA-N 1 2 378.454 0.703 40 0 GCABLO CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCC[NH+]2CCOCC2)cc1C ZINC000016692225 570931299 /nfs/dbraw/zinc/93/12/99/570931299.db2.gz YPYAOVNFLBRAPU-UHFFFAOYSA-N 1 2 399.513 0.463 40 0 GCABLO Cn1nccc1C(=O)N1CC[C@H]2O[C@@H](COCC[NH+]3CCOCC3)CC[C@H]21 ZINC000585108475 570940189 /nfs/dbraw/zinc/94/01/89/570940189.db2.gz SKPFAJPRHKIBEZ-JFIYKMOQSA-N 1 2 378.473 0.531 40 0 GCABLO COc1ccc(S(=O)(=O)N(CC[NH+](C)C)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000244094621 530958738 /nfs/dbraw/zinc/95/87/38/530958738.db2.gz UFSABQMIVCPFFD-CYBMUJFWSA-N 1 2 376.500 0.435 40 0 GCABLO CN(CC1(O)CCN(c2cc[nH+]c3ccncc32)CC1)C(=O)[C@@H]([NH3+])CC(=O)[O-] ZINC000257214219 212006040 /nfs/dbraw/zinc/00/60/40/212006040.db2.gz CLCVPJMLORGZHA-AWEZNQCLSA-N 1 2 387.440 0.222 40 0 GCABLO Cc1cc(OCC(=O)N2CC[C@@H](O)[C@@H](O)[C@H]([NH+]3CCOCC3)C2)ccc1Cl ZINC000257211927 212003551 /nfs/dbraw/zinc/00/35/51/212003551.db2.gz CBCSTJPDGUKWPN-LMMKCTJWSA-N 1 2 398.887 0.682 40 0 GCABLO COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CC[NH+](CCO)CC2)c1 ZINC000059233564 205178145 /nfs/dbraw/zinc/17/81/45/205178145.db2.gz HUPIJDVOLZLNOF-UHFFFAOYSA-N 1 2 381.454 0.567 40 0 GCABLO O=C1[C@@H]2C[C@@H](O)CN2C2(C[NH+](Cc3ccncc3)C2)C(=O)N1Cc1ccccc1 ZINC000225382084 206044236 /nfs/dbraw/zinc/04/42/36/206044236.db2.gz LHOXAGUITJHDRJ-MOPGFXCFSA-N 1 2 392.459 0.640 40 0 biogenic,in-vitro GCABLO Cc1ccccc1OCC(=O)N1Cc2c[nH+]cn2[C@@H](CNS(C)(=O)=O)C1 ZINC000247999175 206135269 /nfs/dbraw/zinc/13/52/69/206135269.db2.gz CJVMGSUITKFJCT-HNNXBMFYSA-N 1 2 378.454 0.703 40 0 GCABLO Cc1[nH+]c2ccccc2n1CCC(=O)N1C[C@@H](O)[C@H](n2cc(C)c(=O)[nH]c2=O)C1 ZINC000257211303 206158792 /nfs/dbraw/zinc/15/87/92/206158792.db2.gz BYJZCBGUBJVLDB-IAGOWNOFSA-N 1 2 397.435 0.750 40 0 GCABLO Cc1nc2ccccc2n1CC(=O)N[C@@H]1CCC[C@@H]([N@@H+]2CCNC(=O)C2)[C@@H]1O ZINC000257316854 206177664 /nfs/dbraw/zinc/17/76/64/206177664.db2.gz VHHGMCJNEVLGGN-WRWLIDTKSA-N 1 2 385.468 0.175 40 0 GCABLO Cc1nc2ccccc2n1CC(=O)N[C@@H]1CCC[C@@H]([N@H+]2CCNC(=O)C2)[C@@H]1O ZINC000257316854 206177665 /nfs/dbraw/zinc/17/76/65/206177665.db2.gz VHHGMCJNEVLGGN-WRWLIDTKSA-N 1 2 385.468 0.175 40 0 GCABLO COCC[N@@H+]1C[C@@H]2c3nc(NCc4ccccn4)ncc3CS(=O)(=O)[C@@H]2C1 ZINC000096252112 211325108 /nfs/dbraw/zinc/32/51/08/211325108.db2.gz KCPYUBNNSRXXJC-JKSUJKDBSA-N 1 2 389.481 0.826 40 0 GCABLO COCC[N@H+]1C[C@@H]2c3nc(NCc4ccccn4)ncc3CS(=O)(=O)[C@@H]2C1 ZINC000096252112 211325111 /nfs/dbraw/zinc/32/51/11/211325111.db2.gz KCPYUBNNSRXXJC-JKSUJKDBSA-N 1 2 389.481 0.826 40 0 GCABLO O=c1[nH]c(N2CCCC2)nc2c1CC[N@H+](Cc1ccnc(N3CCOCC3)n1)C2 ZINC000072348192 136169072 /nfs/dbraw/zinc/16/90/72/136169072.db2.gz CEBRUOIOHCTGRH-UHFFFAOYSA-N 1 2 397.483 0.555 40 0 GCABLO O=c1[nH]c(N2CCCC2)nc2c1CC[N@@H+](Cc1ccnc(N3CCOCC3)n1)C2 ZINC000072348192 136169073 /nfs/dbraw/zinc/16/90/73/136169073.db2.gz CEBRUOIOHCTGRH-UHFFFAOYSA-N 1 2 397.483 0.555 40 0 GCABLO CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NCC[NH+]2CCOCC2)cc1 ZINC000408620926 528223133 /nfs/dbraw/zinc/22/31/33/528223133.db2.gz KKYFMVGMGHXUSP-UHFFFAOYSA-N 1 2 399.513 0.544 40 0 GCABLO O=C1[C@@H]2C[C@@H](O)CN2C2(C[NH+](Cc3cccnc3)C2)C(=O)N1Cc1ccccc1 ZINC000225382038 560044142 /nfs/dbraw/zinc/04/41/42/560044142.db2.gz AHUSDWJRGKFUMC-MOPGFXCFSA-N 1 2 392.459 0.640 40 0 biogenic,in-vitro GCABLO CC(=O)N1C[C@@H]([NH2+][C@H](Cc2c[nH+]c[nH]2)C(=O)[O-])C(c2ccc(N(C)C)cc2)=N1 ZINC000005631794 570272249 /nfs/dbraw/zinc/27/22/49/570272249.db2.gz JWWXOYVUAOFRDC-IAGOWNOFSA-N 1 2 384.440 0.696 40 0 GCABLO CC(=O)N1C[C@@H]([NH2+][C@H](Cc2c[nH]c[nH+]2)C(=O)[O-])C(c2ccc(N(C)C)cc2)=N1 ZINC000005631794 570272250 /nfs/dbraw/zinc/27/22/50/570272250.db2.gz JWWXOYVUAOFRDC-IAGOWNOFSA-N 1 2 384.440 0.696 40 0 GCABLO COc1ccc(C(=O)NCC[NH+]2CCOCC2)cc1S(=O)(=O)N1CCCC1 ZINC000021874023 570298172 /nfs/dbraw/zinc/29/81/72/570298172.db2.gz BQPQGOLOLQDMKM-UHFFFAOYSA-N 1 2 397.497 0.542 40 0 GCABLO CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCC[NH+]2CCOCC2)cc1C ZINC000408621496 570370674 /nfs/dbraw/zinc/37/06/74/570370674.db2.gz LKKVAUAGHMCRLC-OAHLLOKOSA-N 1 2 399.513 0.509 40 0 GCABLO CC[C@@H](C(=O)NCC[NH+]1CCOCC1)N(c1cccc(C)c1)S(C)(=O)=O ZINC000220513283 570387762 /nfs/dbraw/zinc/38/77/62/570387762.db2.gz SEXMSNBBZAGDDP-KRWDZBQOSA-N 1 2 383.514 0.988 40 0 GCABLO CC[C@H](C(=O)NCC[NH+]1CCOCC1)N(c1cccc(C)c1)S(C)(=O)=O ZINC000220513347 570387768 /nfs/dbraw/zinc/38/77/68/570387768.db2.gz SEXMSNBBZAGDDP-QGZVFWFLSA-N 1 2 383.514 0.988 40 0 GCABLO COc1ccccc1N(CCCC(=O)NCC[NH+]1CCOCC1)S(C)(=O)=O ZINC000222583005 570415525 /nfs/dbraw/zinc/41/55/25/570415525.db2.gz RGBDANCHQRVLPT-UHFFFAOYSA-N 1 2 399.513 0.690 40 0 GCABLO COc1cccc(N(CCCC(=O)NCC[NH+]2CCOCC2)S(C)(=O)=O)c1 ZINC000222593687 570415996 /nfs/dbraw/zinc/41/59/96/570415996.db2.gz CLSOKWJDMFIGAE-UHFFFAOYSA-N 1 2 399.513 0.690 40 0 GCABLO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)N1CCOCC1 ZINC000038758517 570428979 /nfs/dbraw/zinc/42/89/79/570428979.db2.gz BYXNOBAQMWEHHV-UHFFFAOYSA-N 1 2 383.470 0.104 40 0 GCABLO C[C@@H]1C[C@@H]1C(=O)N1CC2(C1)C[N@H+](CC1CC1)[C@@H](C(=O)N1CCCCO1)CO2 ZINC000575406556 570522266 /nfs/dbraw/zinc/52/22/66/570522266.db2.gz YAEROBXTXDGXNP-HYVNUMGLSA-N 1 2 377.485 0.888 40 0 GCABLO C[C@@H]1C[C@@H]1C(=O)N1CC2(C1)C[N@@H+](CC1CC1)[C@@H](C(=O)N1CCCCO1)CO2 ZINC000575406556 570522268 /nfs/dbraw/zinc/52/22/68/570522268.db2.gz YAEROBXTXDGXNP-HYVNUMGLSA-N 1 2 377.485 0.888 40 0 GCABLO CNC(=O)[C@@H]1COC2(CN(C(=O)[C@@H]3Cc4ccccc4O3)C2)C[N@@H+]1CC1CC1 ZINC000575406233 570522478 /nfs/dbraw/zinc/52/24/78/570522478.db2.gz WEGJWUHKWSKWMX-WMZOPIPTSA-N 1 2 385.464 0.428 40 0 GCABLO CNC(=O)[C@@H]1COC2(CN(C(=O)[C@@H]3Cc4ccccc4O3)C2)C[N@H+]1CC1CC1 ZINC000575406233 570522482 /nfs/dbraw/zinc/52/24/82/570522482.db2.gz WEGJWUHKWSKWMX-WMZOPIPTSA-N 1 2 385.464 0.428 40 0 GCABLO CN(Cc1ccc(OCC(=O)NCCCn2cc[nH+]c2)cc1)S(C)(=O)=O ZINC000014399348 570884471 /nfs/dbraw/zinc/88/44/71/570884471.db2.gz FCSQFWCVJZPIDD-UHFFFAOYSA-N 1 2 380.470 0.860 40 0 GCABLO Cn1cc(C(=O)NCc2cc(=O)n3c(n2)C[N@@H+](Cc2ccco2)CCC3)cn1 ZINC000096059652 571098628 /nfs/dbraw/zinc/09/86/28/571098628.db2.gz KSSYONNVNUDAMR-UHFFFAOYSA-N 1 2 382.424 0.906 40 0 GCABLO Cn1cc(C(=O)NCc2cc(=O)n3c(n2)C[N@H+](Cc2ccco2)CCC3)cn1 ZINC000096059652 571098629 /nfs/dbraw/zinc/09/86/29/571098629.db2.gz KSSYONNVNUDAMR-UHFFFAOYSA-N 1 2 382.424 0.906 40 0 GCABLO COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCCCn2cc[nH+]c2)cc1OC ZINC000408587877 231068529 /nfs/dbraw/zinc/06/85/29/231068529.db2.gz CMSFYNGRBFJJHZ-ZDUSSCGKSA-N 1 2 396.469 0.774 40 0 GCABLO CSc1[nH+]cnc2c1c(Br)cn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000004995508 530119144 /nfs/dbraw/zinc/11/91/44/530119144.db2.gz IRFZERSLBNKSOA-UKHPNBTGSA-N 1 2 376.232 0.527 40 0 GCABLO C[NH+]1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)CC1 ZINC000035709031 530124754 /nfs/dbraw/zinc/12/47/54/530124754.db2.gz PAIVVOHIQSWMBB-UHFFFAOYSA-N 1 2 387.889 0.749 40 0 GCABLO C[NH+]1CCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1 ZINC000298150080 530577883 /nfs/dbraw/zinc/57/78/83/530577883.db2.gz VBWRJHSDUISROK-UHFFFAOYSA-N 1 2 387.889 0.749 40 0 GCABLO O=S1(=O)C[C@@H]2[NH2+][C@@H]3CS(=O)(=O)C[C@@H]3N(Cc3cccc(Cl)c3)[C@@H]2C1 ZINC000575423133 530688352 /nfs/dbraw/zinc/68/83/52/530688352.db2.gz OKKXYBLYIOKFOT-PYHGIMPFSA-N 1 2 390.914 0.076 40 0 GCABLO C[NH+]1CCN(C(=O)c2ncn3c2CN(CC2CC2)C(=O)c2nccnc2-3)CC1 ZINC000306126527 212045702 /nfs/dbraw/zinc/04/57/02/212045702.db2.gz DYIXKPPWHHQRGH-UHFFFAOYSA-N 1 2 381.440 0.416 40 0 GCABLO CNC(=O)[C@H]1CN(C(=O)Cn2nc(C)ccc2=O)CC[N@@H+]1CCc1ccccc1 ZINC000257272130 212015107 /nfs/dbraw/zinc/01/51/07/212015107.db2.gz NBEZHSGZHXMSBY-GOSISDBHSA-N 1 2 397.479 0.053 40 0 GCABLO CNC(=O)[C@H]1CN(C(=O)Cn2nc(C)ccc2=O)CC[N@H+]1CCc1ccccc1 ZINC000257272130 212015111 /nfs/dbraw/zinc/01/51/11/212015111.db2.gz NBEZHSGZHXMSBY-GOSISDBHSA-N 1 2 397.479 0.053 40 0 GCABLO CS(=O)(=O)N1CCC[C@@]12CC[N@@H+](CC(=O)N1CCc3ccccc31)C[C@@H]2O ZINC000257211541 212003247 /nfs/dbraw/zinc/00/32/47/212003247.db2.gz BZHNXFRMWSHNAC-HKUYNNGSSA-N 1 2 393.509 0.437 40 0 GCABLO CS(=O)(=O)N1CCC[C@@]12CC[N@H+](CC(=O)N1CCc3ccccc31)C[C@@H]2O ZINC000257211541 212003243 /nfs/dbraw/zinc/00/32/43/212003243.db2.gz BZHNXFRMWSHNAC-HKUYNNGSSA-N 1 2 393.509 0.437 40 0 GCABLO CCN(CC(=O)NCC[NH+]1CCOCC1)S(=O)(=O)c1ccc(OC)cc1 ZINC000039986039 205045456 /nfs/dbraw/zinc/04/54/56/205045456.db2.gz DSMYWSLJQGWFOD-UHFFFAOYSA-N 1 2 385.486 0.154 40 0 GCABLO Cc1nc2cc(C(=O)N(C)[C@@H]3CC[C@@H]([N@@H+]4CCNC(=O)C4)[C@@H]3O)ccc2n1C ZINC000257209875 206159840 /nfs/dbraw/zinc/15/98/40/206159840.db2.gz BSFROJUHUGFOFQ-ZHALLVOQSA-N 1 2 385.468 0.277 40 0 GCABLO Cc1nc2cc(C(=O)N(C)[C@@H]3CC[C@@H]([N@H+]4CCNC(=O)C4)[C@@H]3O)ccc2n1C ZINC000257209875 206159841 /nfs/dbraw/zinc/15/98/41/206159841.db2.gz BSFROJUHUGFOFQ-ZHALLVOQSA-N 1 2 385.468 0.277 40 0 GCABLO Nc1cc(-c2cncnc2[C@@H]2CCN(S(=O)(=O)N3CCOCC3)C2)cc[nH+]1 ZINC000257260942 206167862 /nfs/dbraw/zinc/16/78/62/206167862.db2.gz LFDUZXJYTCOLLH-CQSZACIVSA-N 1 2 390.469 0.487 40 0 GCABLO OC[C@@H]1O[C@H](CNCc2ccccn2)[C@@H]([NH+]2CCN(c3ccccc3)CC2)[C@@H]1O ZINC000020464776 210338019 /nfs/dbraw/zinc/33/80/19/210338019.db2.gz UWUPZQDVFGZLPC-CIAFKFPVSA-N 1 2 398.507 0.483 40 0 biogenic,in-vitro GCABLO O=C(CCc1ccc(S(=O)(=O)NC2CC2)cc1)NCC[NH+]1CCOCC1 ZINC000019930760 210309023 /nfs/dbraw/zinc/30/90/23/210309023.db2.gz NXZIEWMWGWAQHW-UHFFFAOYSA-N 1 2 381.498 0.508 40 0 GCABLO COC(=O)COc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1C ZINC000408588097 533563301 /nfs/dbraw/zinc/56/33/01/533563301.db2.gz CHFCNCJZXBTMBB-UHFFFAOYSA-N 1 2 386.470 0.547 40 0 GCABLO CC(C)CNS(=O)(=O)c1ccc(OCC(=O)NCC[NH+]2CCOCC2)cc1 ZINC000408589374 528065889 /nfs/dbraw/zinc/06/58/89/528065889.db2.gz FHJQNPWTHRWFGJ-UHFFFAOYSA-N 1 2 399.513 0.448 40 0 GCABLO O=C(c1ccccc1)N1CC2(C1)CN(C(=O)c1cccnc1)C[C@H]1C[C@@H](O)C[N@H+]12 ZINC000514290231 560030088 /nfs/dbraw/zinc/03/00/88/560030088.db2.gz VHVNNTFPHTUSFU-RTBURBONSA-N 1 2 392.459 0.867 40 0 biogenic,in-vitro GCABLO O=C(c1ccccc1)N1CC2(C1)CN(C(=O)c1cccnc1)C[C@H]1C[C@@H](O)C[N@@H+]12 ZINC000514290231 560030089 /nfs/dbraw/zinc/03/00/89/560030089.db2.gz VHVNNTFPHTUSFU-RTBURBONSA-N 1 2 392.459 0.867 40 0 biogenic,in-vitro GCABLO CN1CC[NH+](C[C@@H]2OC[C@H](NC(=O)c3ccc(C(F)(F)F)cc3)[C@H]2O)CC1 ZINC000514288881 560033832 /nfs/dbraw/zinc/03/38/32/560033832.db2.gz LAEPCODZOVVVTJ-HRCADAONSA-N 1 2 387.402 0.811 40 0 biogenic,in-vitro GCABLO CCOC(=O)C[NH+]1CCC2(CC1)O[C@H](C(=O)NCC1CC1)Cn1ccnc12 ZINC000096080140 570209970 /nfs/dbraw/zinc/20/99/70/570209970.db2.gz BJSFAORAFNXRQY-HNNXBMFYSA-N 1 2 376.457 0.662 40 0 GCABLO O=C([C@@H]1CCS(=O)(=O)[C@@H]2C[N@H+](Cc3ccc(F)cc3)C[C@@H]21)N1CCOCC1 ZINC000096251023 570224568 /nfs/dbraw/zinc/22/45/68/570224568.db2.gz YDPXAPHTKVRUKL-KZNAEPCWSA-N 1 2 396.484 0.920 40 0 GCABLO O=C([C@@H]1CCS(=O)(=O)[C@@H]2C[N@@H+](Cc3ccc(F)cc3)C[C@@H]21)N1CCOCC1 ZINC000096251023 570224574 /nfs/dbraw/zinc/22/45/74/570224574.db2.gz YDPXAPHTKVRUKL-KZNAEPCWSA-N 1 2 396.484 0.920 40 0 GCABLO NC(=O)C[C@@]1(COc2ccc(F)cc2)CN(C(=O)Cn2cc[nH+]c2)CCO1 ZINC000585283978 570252227 /nfs/dbraw/zinc/25/22/27/570252227.db2.gz PYXLXQAWVDCUQJ-SFHVURJKSA-N 1 2 376.388 0.574 40 0 GCABLO Cc1nn(C)c(C)c1/C=C/C(=O)N(C)[C@@H]1CCC[C@@H]([N@@H+]2CCNC(=O)C2)[C@@H]1O ZINC000585290748 570259482 /nfs/dbraw/zinc/25/94/82/570259482.db2.gz WPINYHYBPMHJAG-ARAPHVRHSA-N 1 2 389.500 0.222 40 0 GCABLO Cc1nn(C)c(C)c1/C=C/C(=O)N(C)[C@@H]1CCC[C@@H]([N@H+]2CCNC(=O)C2)[C@@H]1O ZINC000585290748 570259485 /nfs/dbraw/zinc/25/94/85/570259485.db2.gz WPINYHYBPMHJAG-ARAPHVRHSA-N 1 2 389.500 0.222 40 0 GCABLO Cn1c[nH+]cc1CN1CC2(C1)CN(C(=O)c1ccccc1F)C[C@@H]1COCCN12 ZINC000604381644 570352589 /nfs/dbraw/zinc/35/25/89/570352589.db2.gz IZBNLWFMQBKEDG-QGZVFWFLSA-N 1 2 399.470 0.970 40 0 biogenic,in-vitro GCABLO CC(C)Oc1cccc(N(CC(=O)NCC[NH+]2CCOCC2)S(C)(=O)=O)c1 ZINC000220108553 570382161 /nfs/dbraw/zinc/38/21/61/570382161.db2.gz BNPBTWWUWBQLJZ-UHFFFAOYSA-N 1 2 399.513 0.688 40 0 GCABLO CCc1ccc(N([C@H](C)C(=O)NCC[NH+]2CCOCC2)S(C)(=O)=O)cc1 ZINC000220280671 570384194 /nfs/dbraw/zinc/38/41/94/570384194.db2.gz BZBHDQMMIVFUQY-OAHLLOKOSA-N 1 2 383.514 0.852 40 0 GCABLO COc1ccc(S(=O)(=O)NCCCn2cc[nH+]c2)cc1N1C(=O)CCC1=O ZINC000223553223 570471083 /nfs/dbraw/zinc/47/10/83/570471083.db2.gz ACUJXROUCVSJEH-UHFFFAOYSA-N 1 2 392.437 0.914 40 0 GCABLO CS(=O)(=O)N1CC[C@@H](C(=O)NCC[NH+]2CCOCC2)Oc2ccccc21 ZINC000030944441 570501843 /nfs/dbraw/zinc/50/18/43/570501843.db2.gz WJBNXMAALAFQOK-INIZCTEOSA-N 1 2 383.470 0.052 40 0 GCABLO CNC(=O)[C@H]1COC2(CN(C(=O)c3ccc4c(c3)COC4)C2)C[N@@H+]1CC1CC1 ZINC000575406950 570522895 /nfs/dbraw/zinc/52/28/95/570522895.db2.gz ZARQMMSKUNCIRK-GOSISDBHSA-N 1 2 385.464 0.768 40 0 GCABLO CNC(=O)[C@H]1COC2(CN(C(=O)c3ccc4c(c3)COC4)C2)C[N@H+]1CC1CC1 ZINC000575406950 570522900 /nfs/dbraw/zinc/52/29/00/570522900.db2.gz ZARQMMSKUNCIRK-GOSISDBHSA-N 1 2 385.464 0.768 40 0 GCABLO CN(C)c1cc(N2CC3(C2)OCC[C@@H]3COCC(=O)N2CCCC2)nc[nH+]1 ZINC000248069223 570720547 /nfs/dbraw/zinc/72/05/47/570720547.db2.gz AKZGKWNIBHUXOV-OAHLLOKOSA-N 1 2 375.473 0.777 40 0 GCABLO CN(C)c1cc(N2CC3(C2)OCC[C@@H]3COCC(=O)N2CCCC2)[nH+]cn1 ZINC000248069223 570720548 /nfs/dbraw/zinc/72/05/48/570720548.db2.gz AKZGKWNIBHUXOV-OAHLLOKOSA-N 1 2 375.473 0.777 40 0 GCABLO O=C(NCCN1CCNC1=O)C1=NO[C@@]2(C1)CCC[N@H+](Cc1ccccn1)C2 ZINC000585101323 570926744 /nfs/dbraw/zinc/92/67/44/570926744.db2.gz YCSRZNWBZMQBEZ-LJQANCHMSA-N 1 2 386.456 0.334 40 0 GCABLO O=C(NCCN1CCNC1=O)C1=NO[C@@]2(C1)CCC[N@@H+](Cc1ccccn1)C2 ZINC000585101323 570926749 /nfs/dbraw/zinc/92/67/49/570926749.db2.gz YCSRZNWBZMQBEZ-LJQANCHMSA-N 1 2 386.456 0.334 40 0 GCABLO Cc1snnc1C(=O)N1CC[C@H]2O[C@@H](COCC[NH+]3CCOCC3)CC[C@H]21 ZINC000585108453 570940165 /nfs/dbraw/zinc/94/01/65/570940165.db2.gz OQYLOJKTCUSEDI-BZUAXINKSA-N 1 2 396.513 0.957 40 0 GCABLO Cc1snnc1C(=O)N1CCOC[C@@]2(CC[N@@H+](Cc3nccn3C)C2)C1 ZINC000585113559 570943664 /nfs/dbraw/zinc/94/36/64/570943664.db2.gz QPLYCWOAZBIPOQ-QGZVFWFLSA-N 1 2 376.486 0.945 40 0 GCABLO Cc1snnc1C(=O)N1CCOC[C@@]2(CC[N@H+](Cc3nccn3C)C2)C1 ZINC000585113559 570943667 /nfs/dbraw/zinc/94/36/67/570943667.db2.gz QPLYCWOAZBIPOQ-QGZVFWFLSA-N 1 2 376.486 0.945 40 0 GCABLO O=S1(=O)C[C@@H]2[NH2+][C@@H]3CS(=O)(=O)C[C@H]3N(Cc3ccccc3Cl)[C@H]2C1 ZINC000575421539 530688731 /nfs/dbraw/zinc/68/87/31/530688731.db2.gz IYSTZUSYCFDMRV-NMWPEEMBSA-N 1 2 390.914 0.076 40 0 GCABLO COc1ccc(C)cc1S(=O)(=O)N(CC[NH+](C)C)[C@@H]1CCS(=O)(=O)C1 ZINC000575424716 530689476 /nfs/dbraw/zinc/68/94/76/530689476.db2.gz WDFKMCWERABOLR-CQSZACIVSA-N 1 2 390.527 0.743 40 0 GCABLO Cc1ccc(S(=O)(=O)N2C[C@@H]3[C@H](C2)OCC(=O)N3Cc2[nH+]ccn2C)cc1 ZINC000067897653 210100968 /nfs/dbraw/zinc/10/09/68/210100968.db2.gz WTAXCCXKIASBRH-CVEARBPZSA-N 1 2 390.465 0.529 40 0 biogenic,in-vitro GCABLO CNC(=O)[C@@H](c1ccccc1OC)[N@@H+]1CCC[C@H]1C(=O)NCCNC(C)=O ZINC000096113099 291100935 /nfs/dbraw/zinc/10/09/35/291100935.db2.gz KKKYLZGMXRTUKP-DOTOQJQBSA-N 1 2 376.457 0.199 40 0 biogenic,in-vitro GCABLO CNC(=O)[C@@H](c1ccccc1OC)[N@H+]1CCC[C@H]1C(=O)NCCNC(C)=O ZINC000096113099 291100936 /nfs/dbraw/zinc/10/09/36/291100936.db2.gz KKKYLZGMXRTUKP-DOTOQJQBSA-N 1 2 376.457 0.199 40 0 biogenic,in-vitro GCABLO COCCN1C(=O)C[C@@H](C(=O)NCC[NH+]2CCOCC2)[C@@H]1c1cccc(C)c1 ZINC000257278043 212016243 /nfs/dbraw/zinc/01/62/43/212016243.db2.gz OANCJMCCQNRONL-QUCCMNQESA-N 1 2 389.496 0.979 40 0 GCABLO Nc1cc(-c2cncnc2[C@H]2CCN(S(=O)(=O)N3CCOCC3)C2)cc[nH+]1 ZINC000257260941 212012068 /nfs/dbraw/zinc/01/20/68/212012068.db2.gz LFDUZXJYTCOLLH-AWEZNQCLSA-N 1 2 390.469 0.487 40 0 GCABLO CCCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(C[NH+](Cc3ccccc3F)C2)C1=O ZINC000225384579 206046208 /nfs/dbraw/zinc/04/62/08/206046208.db2.gz BYSAPGNQXVWRCP-WBVHZDCISA-N 1 2 375.444 0.984 40 0 biogenic,in-vitro GCABLO CS(=O)(=O)N[C@@H](CC(=O)NCC[NH+]1CCOCC1)c1ccc(Cl)cc1 ZINC000225952910 206085785 /nfs/dbraw/zinc/08/57/85/206085785.db2.gz NEJBDCJEDJQODZ-HNNXBMFYSA-N 1 2 389.905 0.769 40 0 GCABLO CCN(CC(=O)NCC[NH+]1CCOCC1)S(=O)(=O)c1cc(C)ccc1C ZINC000225935187 206086055 /nfs/dbraw/zinc/08/60/55/206086055.db2.gz AVMYFUJTBJWNLR-UHFFFAOYSA-N 1 2 383.514 0.762 40 0 GCABLO Cc1cccc(C)c1OCC(=O)N(C)[C@@H]1CC[C@@H]([N@@H+]2CCNC(=O)C2)[C@@H]1O ZINC000257287773 206173875 /nfs/dbraw/zinc/17/38/75/206173875.db2.gz PRLIGROGWXQXIQ-GPMSIDNRSA-N 1 2 375.469 0.464 40 0 GCABLO Cc1cccc(C)c1OCC(=O)N(C)[C@@H]1CC[C@@H]([N@H+]2CCNC(=O)C2)[C@@H]1O ZINC000257287773 206173878 /nfs/dbraw/zinc/17/38/78/206173878.db2.gz PRLIGROGWXQXIQ-GPMSIDNRSA-N 1 2 375.469 0.464 40 0 GCABLO CC[NH+]1CCN(C2=[NH+][C@H](C(=O)Nc3ccc4c(c3)OCCO4)C=C([O-])N2)CC1 ZINC000014606957 221313711 /nfs/dbraw/zinc/31/37/11/221313711.db2.gz WOJLTIZHKBBLLA-AWEZNQCLSA-N 1 2 387.440 0.278 40 0 GCABLO OC[C@@H]1O[C@H](CNCc2ccccn2)[C@H]([NH+]2CCN(c3ccccc3)CC2)[C@@H]1O ZINC000020464779 136202666 /nfs/dbraw/zinc/20/26/66/136202666.db2.gz UWUPZQDVFGZLPC-CLAROIROSA-N 1 2 398.507 0.483 40 0 biogenic,in-vitro GCABLO O=C1[C@@H]2C[C@@H](O)CN2C2(C[NH+](Cc3ccoc3)C2)C(=O)N1Cc1cccnc1 ZINC000225386716 560043969 /nfs/dbraw/zinc/04/39/69/560043969.db2.gz MXMCXXBCXGWUJG-SJORKVTESA-N 1 2 382.420 0.233 40 0 biogenic,in-vitro GCABLO O=C1[C@@H]2C[C@@H](O)CN2C2(C[NH+](Cc3ccoc3)C2)C(=O)N1Cc1ccccc1 ZINC000225386189 560043994 /nfs/dbraw/zinc/04/39/94/560043994.db2.gz BQXWPZMSPZBPTK-MSOLQXFVSA-N 1 2 381.432 0.838 40 0 biogenic,in-vitro GCABLO COCC(=O)Nc1ccc([C@H]2OCC(=O)N(Cc3[nH+]ccn3C)[C@@H]2CO)cc1 ZINC000072321496 560077565 /nfs/dbraw/zinc/07/75/65/560077565.db2.gz WNAFBFUVPZYKNU-DNVCBOLYSA-N 1 2 388.424 0.466 40 0 biogenic,in-vitro GCABLO COc1ccc(C(=O)N2C[C@@H]3COCCN3C3(CN(Cc4c[nH+]c[nH]4)C3)C2)cc1 ZINC000604381844 570352527 /nfs/dbraw/zinc/35/25/27/570352527.db2.gz RIZXRLSDYXQNNZ-GOSISDBHSA-N 1 2 397.479 0.830 40 0 biogenic,in-vitro GCABLO COc1ccc(C(=O)N2C[C@@H]3COCCN3C3(CN(Cc4c[nH]c[nH+]4)C3)C2)cc1 ZINC000604381844 570352529 /nfs/dbraw/zinc/35/25/29/570352529.db2.gz RIZXRLSDYXQNNZ-GOSISDBHSA-N 1 2 397.479 0.830 40 0 biogenic,in-vitro GCABLO CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCC[NH+]2CCOCC2)cc1C ZINC000408621493 570370695 /nfs/dbraw/zinc/37/06/95/570370695.db2.gz LKKVAUAGHMCRLC-HNNXBMFYSA-N 1 2 399.513 0.509 40 0 GCABLO CCc1ccc(N([C@@H](C)C(=O)NCC[NH+]2CCOCC2)S(C)(=O)=O)cc1 ZINC000220280601 570384198 /nfs/dbraw/zinc/38/41/98/570384198.db2.gz BZBHDQMMIVFUQY-HNNXBMFYSA-N 1 2 383.514 0.852 40 0 GCABLO C[C@@H]1C[C@H]1C(=O)N1CC2(C1)C[N@H+](CC1CC1)[C@H](C(=O)N1CCCCO1)CO2 ZINC000575406557 570522491 /nfs/dbraw/zinc/52/24/91/570522491.db2.gz YAEROBXTXDGXNP-OIISXLGYSA-N 1 2 377.485 0.888 40 0 GCABLO C[C@@H]1C[C@H]1C(=O)N1CC2(C1)C[N@@H+](CC1CC1)[C@H](C(=O)N1CCCCO1)CO2 ZINC000575406557 570522496 /nfs/dbraw/zinc/52/24/96/570522496.db2.gz YAEROBXTXDGXNP-OIISXLGYSA-N 1 2 377.485 0.888 40 0 GCABLO Cc1cc(S(=O)(=O)N(C)C)ccc1OCC(=O)NCC[NH+]1CCOCC1 ZINC000028207576 570529407 /nfs/dbraw/zinc/52/94/07/570529407.db2.gz SFGCGLVCMHOUHK-UHFFFAOYSA-N 1 2 385.486 0.073 40 0 GCABLO CS(=O)(=O)NC[C@H]1Cn2nccc2C[N@H+](Cc2ccc3c(c2)OCO3)C1 ZINC000247540050 570715705 /nfs/dbraw/zinc/71/57/05/570715705.db2.gz RZBXGYZDCJDYNT-CQSZACIVSA-N 1 2 378.454 0.793 40 0 GCABLO CS(=O)(=O)NC[C@H]1Cn2nccc2C[N@@H+](Cc2ccc3c(c2)OCO3)C1 ZINC000247540050 570715707 /nfs/dbraw/zinc/71/57/07/570715707.db2.gz RZBXGYZDCJDYNT-CQSZACIVSA-N 1 2 378.454 0.793 40 0 GCABLO COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)NCC[NH+]1CCOCC1 ZINC000016291316 570921089 /nfs/dbraw/zinc/92/10/89/570921089.db2.gz UPOXXNPIAQWILT-UHFFFAOYSA-N 1 2 385.486 0.073 40 0 GCABLO Cn1ccc(CC(=O)N2CC[C@H]3O[C@@H](COCC[NH+]4CCOCC4)CC[C@H]32)n1 ZINC000585108502 570940134 /nfs/dbraw/zinc/94/01/34/570940134.db2.gz XWFKCXCGULHZPV-GUDVDZBRSA-N 1 2 392.500 0.460 40 0 GCABLO Cc1cc(C)nc(N2CCc3oc(C(=O)NC[C@@H]4C[N@H+](C)CCO4)nc3C2)n1 ZINC000585111614 570942442 /nfs/dbraw/zinc/94/24/42/570942442.db2.gz DNZXPWQGCYXALA-CQSZACIVSA-N 1 2 386.456 0.705 40 0 GCABLO Cc1cc(C)nc(N2CCc3oc(C(=O)NC[C@@H]4C[N@@H+](C)CCO4)nc3C2)n1 ZINC000585111614 570942443 /nfs/dbraw/zinc/94/24/43/570942443.db2.gz DNZXPWQGCYXALA-CQSZACIVSA-N 1 2 386.456 0.705 40 0 GCABLO Cc1snnc1C(=O)N1CCOC[C@]2(CC[N@@H+](Cc3nccn3C)C2)C1 ZINC000585113558 570943753 /nfs/dbraw/zinc/94/37/53/570943753.db2.gz QPLYCWOAZBIPOQ-KRWDZBQOSA-N 1 2 376.486 0.945 40 0 GCABLO Cc1snnc1C(=O)N1CCOC[C@]2(CC[N@H+](Cc3nccn3C)C2)C1 ZINC000585113558 570943755 /nfs/dbraw/zinc/94/37/55/570943755.db2.gz QPLYCWOAZBIPOQ-KRWDZBQOSA-N 1 2 376.486 0.945 40 0 GCABLO CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3cc[nH+]c3)CC2)cc1 ZINC000019022597 570955443 /nfs/dbraw/zinc/95/54/43/570955443.db2.gz OPTYCJITMZWQGX-UHFFFAOYSA-N 1 2 391.453 0.375 40 0 GCABLO Cc1ccc(N([C@H](C)C(=O)NCC[NH+]2CCOCC2)S(C)(=O)=O)cc1C ZINC000408627897 231087802 /nfs/dbraw/zinc/08/78/02/231087802.db2.gz RDDJCPBEWAPHNM-MRXNPFEDSA-N 1 2 383.514 0.906 40 0 GCABLO Cn1c(=O)cc(N(CC[NH+]2CCOCC2)C(=O)/C=C\c2ccccc2)n(C)c1=O ZINC000017126425 210205507 /nfs/dbraw/zinc/20/55/07/210205507.db2.gz LXKAMCFFSQYYSD-HJWRWDBZSA-N 1 2 398.463 0.463 40 0 GCABLO CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1 ZINC000408600404 529918050 /nfs/dbraw/zinc/91/80/50/529918050.db2.gz ASPBVUKJBZZKPG-AWEZNQCLSA-N 1 2 385.486 0.201 40 0 GCABLO C[NH+]1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CCCC3)cc2)CC1 ZINC000036048071 530125239 /nfs/dbraw/zinc/12/52/39/530125239.db2.gz QEXWFXMBIGREOH-UHFFFAOYSA-N 1 2 387.527 0.844 40 0 GCABLO C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCC[NH+]1CCOCC1 ZINC000058100690 530496516 /nfs/dbraw/zinc/49/65/16/530496516.db2.gz AQVRKGLSLJLMFN-GFCCVEGCSA-N 1 2 375.878 0.455 40 0 GCABLO CN(C(=O)COc1ccc(F)c(Cl)c1)[C@@H]1CC[C@@H]([N@@H+]2CCNC(=O)C2)[C@@H]1O ZINC000257321511 212024622 /nfs/dbraw/zinc/02/46/22/212024622.db2.gz WBZFNVCBBNWQNK-IIDMSEBBSA-N 1 2 399.850 0.640 40 0 GCABLO CN(C(=O)COc1ccc(F)c(Cl)c1)[C@@H]1CC[C@@H]([N@H+]2CCNC(=O)C2)[C@@H]1O ZINC000257321511 212024627 /nfs/dbraw/zinc/02/46/27/212024627.db2.gz WBZFNVCBBNWQNK-IIDMSEBBSA-N 1 2 399.850 0.640 40 0 GCABLO CCn1c(C)nc2cc(C(=O)N[C@@H]3CCC[C@@H]([N@@H+]4CCNC(=O)C4)[C@@H]3O)ccc21 ZINC000257320871 212024162 /nfs/dbraw/zinc/02/41/62/212024162.db2.gz VYYUEJCMYGYSNW-XFQXTVEOSA-N 1 2 399.495 0.808 40 0 GCABLO CCn1c(C)nc2cc(C(=O)N[C@@H]3CCC[C@@H]([N@H+]4CCNC(=O)C4)[C@@H]3O)ccc21 ZINC000257320871 212024165 /nfs/dbraw/zinc/02/41/65/212024165.db2.gz VYYUEJCMYGYSNW-XFQXTVEOSA-N 1 2 399.495 0.808 40 0 GCABLO O=C(c1cc(-c2ccccc2)n[nH]1)N1CC[C@@H](O)[C@@H](O)[C@H]([NH+]2CCOCC2)C1 ZINC000257333014 212026731 /nfs/dbraw/zinc/02/67/31/212026731.db2.gz XZRFJSSHWLPBSG-QRVBRYPASA-N 1 2 386.452 0.345 40 0 GCABLO Cc1[nH+]c2ccccc2n1CC(=O)N1C[C@@H](O)[C@H](n2cc(C)c(=O)[nH]c2=O)C1 ZINC000257209026 212003573 /nfs/dbraw/zinc/00/35/73/212003573.db2.gz BOQXLNQMDATMOQ-HZPDHXFCSA-N 1 2 383.408 0.360 40 0 GCABLO Nc1cc(-c2c[nH]nc2[C@H]2CN(S(=O)(=O)N3CCCC3)CCO2)cc[nH+]1 ZINC000072391968 205341362 /nfs/dbraw/zinc/34/13/62/205341362.db2.gz PNDDQAFUAXNKLN-CQSZACIVSA-N 1 2 378.458 0.768 40 0 GCABLO CC1=NN(C)[C@H]2C(N3CCN(CC(=O)Nc4ccc(F)cc4)CC3)=[NH+]C=N[C@H]12 ZINC000082086860 205386175 /nfs/dbraw/zinc/38/61/75/205386175.db2.gz LAKVTKCYGVWWTR-QZTJIDSGSA-N 1 2 385.447 0.881 40 0 GCABLO CS(=O)(=O)NC[C@@H]1CN(C(=O)CCOc2ccccc2)Cc2c[nH+]cn21 ZINC000247559717 206134178 /nfs/dbraw/zinc/13/41/78/206134178.db2.gz YIBYQKFAGQWQPH-OAHLLOKOSA-N 1 2 378.454 0.785 40 0 GCABLO CN(CC1(O)CCN(c2cccc3[nH+]ccn32)CC1)C(=O)CC[C@H]([NH3+])C(=O)[O-] ZINC000257214100 206161938 /nfs/dbraw/zinc/16/19/38/206161938.db2.gz CKMZHOUOMJVYCW-AWEZNQCLSA-N 1 2 389.456 0.316 40 0 GCABLO Cc1[nH]c2ccc(CCC(=O)N3C[C@@H](O)[C@H](n4cc(C)c(=O)[nH]c4=O)C3)cc2[nH+]1 ZINC000257255111 206167482 /nfs/dbraw/zinc/16/74/82/206167482.db2.gz KGDMYQRWBNKUEG-IAGOWNOFSA-N 1 2 397.435 0.819 40 0 GCABLO Cc1[nH]c2cc(CCC(=O)N3C[C@@H](O)[C@H](n4cc(C)c(=O)[nH]c4=O)C3)ccc2[nH+]1 ZINC000257255111 206167486 /nfs/dbraw/zinc/16/74/86/206167486.db2.gz KGDMYQRWBNKUEG-IAGOWNOFSA-N 1 2 397.435 0.819 40 0 GCABLO COCCN1CC[C@]2(CN(C(=O)c3ccnn3C)C[C@@H]2c2cn(C)c[nH+]2)C1=O ZINC000306141035 206205011 /nfs/dbraw/zinc/20/50/11/206205011.db2.gz VJNRHNGWHLYVKE-AUUYWEPGSA-N 1 2 386.456 0.258 40 0 GCABLO Cc1nc2cc(-c3nccn3C)nn2c(NC[C@@H](O)C[NH+]2CCOCC2)c1C ZINC000072338522 211093388 /nfs/dbraw/zinc/09/33/88/211093388.db2.gz ZXNGZUFMIGZPRW-OAHLLOKOSA-N 1 2 385.472 0.852 40 0 GCABLO CN(C)S(=O)(=O)N(CC(=O)NCCCn1cc[nH+]c1)c1ccc(F)cc1 ZINC000020245427 210323584 /nfs/dbraw/zinc/32/35/84/210323584.db2.gz MFVOUZXUWQXZSA-UHFFFAOYSA-N 1 2 383.449 0.842 40 0 GCABLO O=C(c1cccnc1)N1C[C@@H]2C[C@@H](O)C[N@H+]2C2(CN(Cc3ccccn3)C2)C1 ZINC000514290323 560029777 /nfs/dbraw/zinc/02/97/77/560029777.db2.gz XHNIFLRUFIHCSD-RBUKOAKNSA-N 1 2 379.464 0.622 40 0 biogenic,in-vitro GCABLO O=C(c1cccnc1)N1C[C@@H]2C[C@@H](O)C[N@@H+]2C2(CN(Cc3ccccn3)C2)C1 ZINC000514290323 560029779 /nfs/dbraw/zinc/02/97/79/560029779.db2.gz XHNIFLRUFIHCSD-RBUKOAKNSA-N 1 2 379.464 0.622 40 0 biogenic,in-vitro GCABLO O=C1[C@@H]2C[C@@H](O)CN2C2(C[NH+](Cc3cccs3)C2)C(=O)N1Cc1cccnc1 ZINC000225382685 560044135 /nfs/dbraw/zinc/04/41/35/560044135.db2.gz OWWWTKHWOSBWQW-WBVHZDCISA-N 1 2 398.488 0.702 40 0 biogenic,in-vitro GCABLO Cn1cc[nH+]c1CN1C[C@H]2CN(C(=O)c3ccc4c(c3)OCO4)CCN2C1=O ZINC000096269102 560054112 /nfs/dbraw/zinc/05/41/12/560054112.db2.gz JVQMDHZIJLWUTA-CQSZACIVSA-N 1 2 383.408 0.911 40 0 biogenic,in-vitro GCABLO CN(C)C(=O)N1CC[C@H](c2nnc3ccc(C(=O)N4CC[NH+](C)CC4)cn32)C1 ZINC000096267621 570227493 /nfs/dbraw/zinc/22/74/93/570227493.db2.gz UBATWIXIRSDAAI-AWEZNQCLSA-N 1 2 385.472 0.588 40 0 GCABLO CCN(CC(=O)NCC[NH+]1CCOCC1)S(=O)(=O)c1ccc(OC)c(C)c1 ZINC000019929947 570230676 /nfs/dbraw/zinc/23/06/76/570230676.db2.gz RSFBVPXJXADLEN-UHFFFAOYSA-N 1 2 399.513 0.463 40 0 GCABLO CC(C)N1CC[NH+](C[C@]2(O)CN(C(=O)CCc3ccccc3)C[C@H]2O)CC1 ZINC000585291215 570259785 /nfs/dbraw/zinc/25/97/85/570259785.db2.gz LSLSBHDEQAGDPV-CTNGQTDRSA-N 1 2 375.513 0.579 40 0 GCABLO COc1ccc(N([C@H](C)C(=O)NCC[NH+]2CCOCC2)S(C)(=O)=O)cc1 ZINC000408617795 570364743 /nfs/dbraw/zinc/36/47/43/570364743.db2.gz JTUZWBWCHSODPU-CQSZACIVSA-N 1 2 385.486 0.298 40 0 GCABLO CCCNS(=O)(=O)c1cc(C(=O)NCC[NH+]2CCOCC2)ccc1OC ZINC000023510942 570395224 /nfs/dbraw/zinc/39/52/24/570395224.db2.gz QIEBBGHXHDKMCB-UHFFFAOYSA-N 1 2 385.486 0.446 40 0 GCABLO CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000004899772 570416293 /nfs/dbraw/zinc/41/62/93/570416293.db2.gz CSFVADKICPDRRF-KKUMJFAQSA-N 1 2 381.477 0.426 40 0 GCABLO CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000004899772 570416296 /nfs/dbraw/zinc/41/62/96/570416296.db2.gz CSFVADKICPDRRF-KKUMJFAQSA-N 1 2 381.477 0.426 40 0 GCABLO Cc1cc(S(=O)(=O)NC2CC2)ccc1OCC(=O)NCC[NH+]1CCOCC1 ZINC000223058003 570440648 /nfs/dbraw/zinc/44/06/48/570440648.db2.gz MTYXJIPPPYMUQM-UHFFFAOYSA-N 1 2 397.497 0.263 40 0 GCABLO CC(C)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)N2CC[NH+](Cc4ccccn4)CC2)[C@@H]3C1=O ZINC000036748599 570563150 /nfs/dbraw/zinc/56/31/50/570563150.db2.gz MXVRPLMEAGKROJ-VQQMMKBISA-N 1 2 396.491 0.916 40 0 GCABLO CCCNS(=O)(=O)c1ccc(OCC(=O)NCC[NH+]2CCOCC2)cc1 ZINC000039985812 570595075 /nfs/dbraw/zinc/59/50/75/570595075.db2.gz NWSZVLBSQNZVTJ-UHFFFAOYSA-N 1 2 385.486 0.202 40 0 GCABLO COc1ccc([C@@H](CC(=O)NCC[NH+]2CCOCC2)NS(C)(=O)=O)cc1 ZINC000225957716 570636787 /nfs/dbraw/zinc/63/67/87/570636787.db2.gz GPXPHCZLYGRFAM-MRXNPFEDSA-N 1 2 385.486 0.124 40 0 GCABLO CS(=O)(=O)N(CC(=O)NCCCn1cc[nH+]c1)c1ccc2c(c1)OCO2 ZINC000004937941 570644804 /nfs/dbraw/zinc/64/48/04/570644804.db2.gz MJCQPWHRENYMGA-UHFFFAOYSA-N 1 2 380.426 0.584 40 0 GCABLO CS(=O)(=O)CCC(=O)N1Cc2ccnn2C[C@H](CNc2cccc[nH+]2)C1 ZINC000247498020 570715603 /nfs/dbraw/zinc/71/56/03/570715603.db2.gz DQKRFCBIXVZEEL-CQSZACIVSA-N 1 2 377.470 0.783 40 0 GCABLO CC1(C)Oc2ccc(S(=O)(=O)NCCC[NH+]3CCOCC3)cc2NC1=O ZINC000019460383 570988516 /nfs/dbraw/zinc/98/85/16/570988516.db2.gz HENJGPGTEUDADC-UHFFFAOYSA-N 1 2 383.470 0.797 40 0 GCABLO Cc1nn(C)cc1C[NH+]1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1 ZINC000022387923 570996183 /nfs/dbraw/zinc/99/61/83/570996183.db2.gz BTBISFCUPPWYJS-UHFFFAOYSA-N 1 2 383.518 0.044 40 0 GCABLO O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[NH+]1CCOCC1)Nc1cccc(Cl)c1 ZINC000020464750 575367030 /nfs/dbraw/zinc/36/70/30/575367030.db2.gz AFRGNPHXBKTDJN-FXUDXRNXSA-N 1 2 385.848 0.283 40 0 biogenic,in-vitro GCABLO CC(C)C(=O)Nc1nnc(S(=O)(=O)NCCC[NH+]2CCOCC2)s1 ZINC000222985568 530503226 /nfs/dbraw/zinc/50/32/26/530503226.db2.gz AHWPIQZZCLDZTD-UHFFFAOYSA-N 1 2 377.492 0.133 40 0 GCABLO O=S1(=O)C[C@@H]2[NH2+][C@@H]3CS(=O)(=O)C[C@@H]3N(Cc3cccc(Cl)c3)[C@H]2C1 ZINC000575423135 530688752 /nfs/dbraw/zinc/68/87/52/530688752.db2.gz OKKXYBLYIOKFOT-XGUBFFRZSA-N 1 2 390.914 0.076 40 0 GCABLO O=c1c(=O)n2c(nn1CC1CC1)CO[C@]1(CC[N@H+](Cc3nccs3)C1)C2 ZINC000306134240 212051382 /nfs/dbraw/zinc/05/13/82/212051382.db2.gz NGWGUTBFMSGZIL-KRWDZBQOSA-N 1 2 375.454 0.446 40 0 GCABLO O=c1c(=O)n2c(nn1CC1CC1)CO[C@]1(CC[N@@H+](Cc3nccs3)C1)C2 ZINC000306134240 212051385 /nfs/dbraw/zinc/05/13/85/212051385.db2.gz NGWGUTBFMSGZIL-KRWDZBQOSA-N 1 2 375.454 0.446 40 0 GCABLO [NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1(O)CCN(c2cc[nH+]c3ccncc32)CC1 ZINC000257330150 212025406 /nfs/dbraw/zinc/02/54/06/212025406.db2.gz XNCCMMLFXPMLGN-AWEZNQCLSA-N 1 2 387.440 0.269 40 0 GCABLO CCc1nc2ccccc2n1CC(=O)N(C)[C@@H]1CC[C@@H]([N@@H+]2CCNC(=O)C2)[C@@H]1O ZINC000257241205 212009644 /nfs/dbraw/zinc/00/96/44/212009644.db2.gz HXCJMEQNKHRXDV-CBGDNZLLSA-N 1 2 399.495 0.381 40 0 GCABLO CCc1nc2ccccc2n1CC(=O)N(C)[C@@H]1CC[C@@H]([N@H+]2CCNC(=O)C2)[C@@H]1O ZINC000257241205 212009649 /nfs/dbraw/zinc/00/96/49/212009649.db2.gz HXCJMEQNKHRXDV-CBGDNZLLSA-N 1 2 399.495 0.381 40 0 GCABLO Cc1nc2cc(-c3nccn3C)nn2c(NC[C@H](O)C[NH+]2CCOCC2)c1C ZINC000072338521 205327378 /nfs/dbraw/zinc/32/73/78/205327378.db2.gz ZXNGZUFMIGZPRW-HNNXBMFYSA-N 1 2 385.472 0.852 40 0 GCABLO Cc1nc(CN2CC[C@]3(CC(C(=O)NCC[NH+]4CCOCC4)=NO3)C2)cs1 ZINC000096225692 205545506 /nfs/dbraw/zinc/54/55/06/205545506.db2.gz YPLSTQWMXPXZAZ-SFHVURJKSA-N 1 2 393.513 0.621 40 0 GCABLO CS(=O)(=O)NC[C@@H]1Cn2nccc2C[N@H+](Cc2ccc3c(c2)OCO3)C1 ZINC000247540042 206133984 /nfs/dbraw/zinc/13/39/84/206133984.db2.gz RZBXGYZDCJDYNT-AWEZNQCLSA-N 1 2 378.454 0.793 40 0 GCABLO CS(=O)(=O)NC[C@@H]1Cn2nccc2C[N@@H+](Cc2ccc3c(c2)OCO3)C1 ZINC000247540042 206133991 /nfs/dbraw/zinc/13/39/91/206133991.db2.gz RZBXGYZDCJDYNT-AWEZNQCLSA-N 1 2 378.454 0.793 40 0 GCABLO Cc1ccccc1OCC(=O)N1Cc2c[nH+]cn2[C@H](CNS(C)(=O)=O)C1 ZINC000247999180 206134705 /nfs/dbraw/zinc/13/47/05/206134705.db2.gz CJVMGSUITKFJCT-OAHLLOKOSA-N 1 2 378.454 0.703 40 0 GCABLO CN1CC2(C[NH+](CCOCc3ccccc3)C2)OC[C@H]1C(=O)N1CCCO1 ZINC000247961395 206136020 /nfs/dbraw/zinc/13/60/20/206136020.db2.gz FHLVAKVPHAHXAO-SFHVURJKSA-N 1 2 375.469 0.752 40 0 GCABLO CNC(=O)[C@H]1CN(C(=O)Cn2c(COC)nc3ccccc32)CC[N@@H+]1C(C)C ZINC000257214600 206161420 /nfs/dbraw/zinc/16/14/20/206161420.db2.gz CMPIJHWOGLNLQA-QGZVFWFLSA-N 1 2 387.484 0.850 40 0 GCABLO CNC(=O)[C@H]1CN(C(=O)Cn2c(COC)nc3ccccc32)CC[N@H+]1C(C)C ZINC000257214600 206161423 /nfs/dbraw/zinc/16/14/23/206161423.db2.gz CMPIJHWOGLNLQA-QGZVFWFLSA-N 1 2 387.484 0.850 40 0 GCABLO CCn1c(C)nc2cc(C(=O)N(C)[C@@H]3CC[C@@H]([N@@H+]4CCNC(=O)C4)[C@@H]3O)ccc21 ZINC000257287655 206173450 /nfs/dbraw/zinc/17/34/50/206173450.db2.gz PQYXKSMKAFOHQT-QWFCFKBJSA-N 1 2 399.495 0.760 40 0 GCABLO CCn1c(C)nc2cc(C(=O)N(C)[C@@H]3CC[C@@H]([N@H+]4CCNC(=O)C4)[C@@H]3O)ccc21 ZINC000257287655 206173454 /nfs/dbraw/zinc/17/34/54/206173454.db2.gz PQYXKSMKAFOHQT-QWFCFKBJSA-N 1 2 399.495 0.760 40 0 GCABLO CCCC(=O)N1CCC2(CC1)O[C@@H](C(=O)N1CC[NH+](C)CC1)Cn1ccnc12 ZINC000096243751 211325319 /nfs/dbraw/zinc/32/53/19/211325319.db2.gz GRSWEPWJCZUORR-MRXNPFEDSA-N 1 2 389.500 0.674 40 0 GCABLO Nc1nc(N2CCOCC2)[nH+]c2c1[C@H](C(=O)NCCc1ccccc1)CC(=O)N2 ZINC000020635716 210354157 /nfs/dbraw/zinc/35/41/57/210354157.db2.gz VXRPDWJUZVWCTN-CQSZACIVSA-N 1 2 396.451 0.680 40 0 GCABLO CCS(=O)(=O)N1c2ccc(C(=O)NCC[NH+]3CCOCC3)cc2C[C@@H]1C ZINC000020449284 210336675 /nfs/dbraw/zinc/33/66/75/210336675.db2.gz RNPLBKHGFNGKIG-AWEZNQCLSA-N 1 2 381.498 0.849 40 0 GCABLO C[C@@H](c1cc(=O)[nH]c(NCC[NH+]2CCOCC2)n1)n1ncc2ccccc2c1=O ZINC000019717937 210289324 /nfs/dbraw/zinc/28/93/24/210289324.db2.gz XBOMODJTGNSHIN-AWEZNQCLSA-N 1 2 396.451 0.833 40 0 GCABLO COc1ccc(C)cc1S(=O)(=O)N[C@H](C)C(=O)NCC[NH+]1CCOCC1 ZINC000408588718 533405870 /nfs/dbraw/zinc/40/58/70/533405870.db2.gz DROZNYXENSABFO-CQSZACIVSA-N 1 2 385.486 0.119 40 0 GCABLO CC(C)NS(=O)(=O)c1ccc(OCC(=O)NCC[NH+]2CCOCC2)cc1 ZINC000408597459 527756920 /nfs/dbraw/zinc/75/69/20/527756920.db2.gz WMMTXTOTBFQNNM-UHFFFAOYSA-N 1 2 385.486 0.201 40 0 GCABLO CCCCNS(=O)(=O)c1ccc(OCC(=O)NCC[NH+]2CCOCC2)cc1 ZINC000408591031 528554625 /nfs/dbraw/zinc/55/46/25/528554625.db2.gz IMZJKTVJYPNLBO-UHFFFAOYSA-N 1 2 399.513 0.592 40 0 GCABLO Cc1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(C[NH+](Cc4ccncc4)C3)C2=O)o1 ZINC000225398229 560043617 /nfs/dbraw/zinc/04/36/17/560043617.db2.gz VQTZBPQYCNTXGR-AEFFLSMTSA-N 1 2 396.447 0.542 40 0 biogenic,in-vitro GCABLO COCC(=O)NC[C@H]1OC[C@@H]([NH+](Cc2ccncc2)Cc2ccncc2)[C@@H]1O ZINC000077263730 560046398 /nfs/dbraw/zinc/04/63/98/560046398.db2.gz BOQLJRBZUMPWED-GGPKGHCWSA-N 1 2 386.452 0.370 40 0 biogenic,in-vitro GCABLO CN(C)C(=O)N1CC[C@@H](c2nnc3ccc(C(=O)N4CC[NH+](C)CC4)cn32)C1 ZINC000096267620 570227793 /nfs/dbraw/zinc/22/77/93/570227793.db2.gz UBATWIXIRSDAAI-CQSZACIVSA-N 1 2 385.472 0.588 40 0 GCABLO COCCN1C(=O)CCC[C@H]2CN(C(=O)/C=C/C[NH+]3CCOCC3)CC[C@H]21 ZINC000585291149 570259757 /nfs/dbraw/zinc/25/97/57/570259757.db2.gz LGGKYHHPDNFGQG-KCILRPRFSA-N 1 2 379.501 0.751 40 0 GCABLO Cc1nnsc1C[N@@H+](C)C[C@]1(O)CN(S(=O)(=O)c2ccccc2)C[C@H]1O ZINC000585291856 570260865 /nfs/dbraw/zinc/26/08/65/570260865.db2.gz UKUUXADVZXZQKM-CVEARBPZSA-N 1 2 398.510 0.075 40 0 GCABLO Cc1nnsc1C[N@H+](C)C[C@]1(O)CN(S(=O)(=O)c2ccccc2)C[C@H]1O ZINC000585291856 570260868 /nfs/dbraw/zinc/26/08/68/570260868.db2.gz UKUUXADVZXZQKM-CVEARBPZSA-N 1 2 398.510 0.075 40 0 GCABLO C[NH+](C)CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc2cccnc21 ZINC000575426202 570310831 /nfs/dbraw/zinc/31/08/31/570310831.db2.gz OJIIXTJJDHAIAE-OAHLLOKOSA-N 1 2 397.522 0.974 40 0 GCABLO CCN(c1cc(OC)c(OC)cc1C(=O)N1CC[NH+](C)CC1)S(C)(=O)=O ZINC000022252151 570310866 /nfs/dbraw/zinc/31/08/66/570310866.db2.gz FBEJMGKFRYBTIU-UHFFFAOYSA-N 1 2 385.486 0.877 40 0 GCABLO COc1ccc(C)cc1N([C@@H](C)C(=O)NCC[NH+]1CCOCC1)S(C)(=O)=O ZINC000220340848 570385165 /nfs/dbraw/zinc/38/51/65/570385165.db2.gz LZEDVVFOLGKDPM-HNNXBMFYSA-N 1 2 399.513 0.607 40 0 GCABLO CS(=O)(=O)CCC(=O)N1Cc2ccnn2C[C@@H](CNc2cccc[nH+]2)C1 ZINC000247498017 570715585 /nfs/dbraw/zinc/71/55/85/570715585.db2.gz DQKRFCBIXVZEEL-AWEZNQCLSA-N 1 2 377.470 0.783 40 0 GCABLO COCCOC(=O)C[NH+]1CCC(O)(Cn2cnc3ccccc3c2=O)CC1 ZINC000019593611 571019826 /nfs/dbraw/zinc/01/98/26/571019826.db2.gz OTZRYIYTLJEPFM-UHFFFAOYSA-N 1 2 375.425 0.413 40 0 GCABLO COCCN1C(=O)[C@H]2C[N@H+](Cc3cnc4ccccn34)CCN2C12CCOCC2 ZINC001772595193 1187052120 /nfs/dbraw/zinc/05/21/20/1187052120.db2.gz BCMQWADDQOEYCH-GOSISDBHSA-N 1 2 399.495 0.816 40 0 GCABLO COCCN1C(=O)[C@H]2C[N@@H+](Cc3cnc4ccccn34)CCN2C12CCOCC2 ZINC001772595193 1187052123 /nfs/dbraw/zinc/05/21/23/1187052123.db2.gz BCMQWADDQOEYCH-GOSISDBHSA-N 1 2 399.495 0.816 40 0 GCABLO COCCN1C(=O)[C@H]2C[N@H+](Cc3cccc(OC)n3)CCN2C12CCOCC2 ZINC001772595464 1187054472 /nfs/dbraw/zinc/05/44/72/1187054472.db2.gz ZMIKFKFGIPUNBV-QGZVFWFLSA-N 1 2 390.484 0.572 40 0 GCABLO COCCN1C(=O)[C@H]2C[N@@H+](Cc3cccc(OC)n3)CCN2C12CCOCC2 ZINC001772595464 1187054477 /nfs/dbraw/zinc/05/44/77/1187054477.db2.gz ZMIKFKFGIPUNBV-QGZVFWFLSA-N 1 2 390.484 0.572 40 0 GCABLO CCOC(=O)c1cc(NC(=O)C[C@@H]2[NH2+]CCNC2=O)cc(C(=O)OCC)c1 ZINC000017077171 210201379 /nfs/dbraw/zinc/20/13/79/210201379.db2.gz DOEZDWNHDWDHAM-AWEZNQCLSA-N 1 2 377.397 0.457 40 0 GCABLO CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1 ZINC000408600405 529895206 /nfs/dbraw/zinc/89/52/06/529895206.db2.gz ASPBVUKJBZZKPG-CQSZACIVSA-N 1 2 385.486 0.201 40 0 GCABLO O=C(NC1CS(=O)(=O)C1)[C@H]1C[N@H+](Cc2nccs2)CC12CCOCC2 ZINC000585102033 530222960 /nfs/dbraw/zinc/22/29/60/530222960.db2.gz ZRGWRKBKORBYIL-CYBMUJFWSA-N 1 2 385.511 0.285 40 0 GCABLO O=C(NC1CS(=O)(=O)C1)[C@H]1C[N@@H+](Cc2nccs2)CC12CCOCC2 ZINC000585102033 530222962 /nfs/dbraw/zinc/22/29/62/530222962.db2.gz ZRGWRKBKORBYIL-CYBMUJFWSA-N 1 2 385.511 0.285 40 0 GCABLO C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCC[NH+]1CCOCC1 ZINC000068518228 530380100 /nfs/dbraw/zinc/38/01/00/530380100.db2.gz AQVRKGLSLJLMFN-LBPRGKRZSA-N 1 2 375.878 0.455 40 0 GCABLO CC(C)N1[C@H]2C[N@H+](Cc3cnn(C)c3)C[C@H]2N(C)c2ncccc2S1(=O)=O ZINC000306135377 212052004 /nfs/dbraw/zinc/05/20/04/212052004.db2.gz OPJHQJLESGUQBX-CVEARBPZSA-N 1 2 390.513 0.917 40 0 GCABLO CC(C)N1[C@H]2C[N@@H+](Cc3cnn(C)c3)C[C@H]2N(C)c2ncccc2S1(=O)=O ZINC000306135377 212052007 /nfs/dbraw/zinc/05/20/07/212052007.db2.gz OPJHQJLESGUQBX-CVEARBPZSA-N 1 2 390.513 0.917 40 0 GCABLO CC(=O)N1C[C@H]([NH2+][C@@H](Cc2c[nH+]c[nH]2)C(=O)[O-])C(c2ccc(N(C)C)cc2)=N1 ZINC000006022446 204162024 /nfs/dbraw/zinc/16/20/24/204162024.db2.gz JWWXOYVUAOFRDC-IRXDYDNUSA-N 1 2 384.440 0.696 40 0 GCABLO CC(=O)N1C[C@H]([NH2+][C@@H](Cc2c[nH]c[nH+]2)C(=O)[O-])C(c2ccc(N(C)C)cc2)=N1 ZINC000006022446 204162028 /nfs/dbraw/zinc/16/20/28/204162028.db2.gz JWWXOYVUAOFRDC-IRXDYDNUSA-N 1 2 384.440 0.696 40 0 GCABLO CCOC(=O)C1=C(O)NC(N2CCN(C=O)CC2)=[NH+][C@H]1c1ccccc1OC ZINC000010157517 204332097 /nfs/dbraw/zinc/33/20/97/204332097.db2.gz PPHVVEQAOZKDNK-CVEARBPZSA-N 1 2 388.424 0.175 40 0 GCABLO CNC(=O)[C@@H]1CN(C(=O)Cn2nc(C)ccc2=O)CC[N@@H+]1CCc1ccccc1 ZINC000257272131 212014272 /nfs/dbraw/zinc/01/42/72/212014272.db2.gz NBEZHSGZHXMSBY-SFHVURJKSA-N 1 2 397.479 0.053 40 0 GCABLO CNC(=O)[C@@H]1CN(C(=O)Cn2nc(C)ccc2=O)CC[N@H+]1CCc1ccccc1 ZINC000257272131 212014276 /nfs/dbraw/zinc/01/42/76/212014276.db2.gz NBEZHSGZHXMSBY-SFHVURJKSA-N 1 2 397.479 0.053 40 0 GCABLO Cc1ccc(S(=O)(=O)N2CCC[C@H]2NC(=O)NCC[NH+]2CCOCC2)cc1 ZINC000036625106 205019685 /nfs/dbraw/zinc/01/96/85/205019685.db2.gz SBKMEUWPSCBVMW-KRWDZBQOSA-N 1 2 396.513 0.737 40 0 GCABLO c1ccn(-n2c(CCCN3CCOCC3)nnc2CCC[NH+]2CCOCC2)c1 ZINC000225152441 206039443 /nfs/dbraw/zinc/03/94/43/206039443.db2.gz DBADIOUXOSXNRE-UHFFFAOYSA-N 1 2 388.516 0.921 40 0 GCABLO CNC(=O)[C@@H](c1ccc(OC)cc1)[N@@H+]1CCC[C@H]1C(=O)NCCNC(C)=O ZINC000096113001 206118313 /nfs/dbraw/zinc/11/83/13/206118313.db2.gz SZXHNATVQWJCNE-DLBZAZTESA-N 1 2 376.457 0.199 40 0 biogenic,in-vitro GCABLO CNC(=O)[C@@H](c1ccc(OC)cc1)[N@H+]1CCC[C@H]1C(=O)NCCNC(C)=O ZINC000096113001 206118318 /nfs/dbraw/zinc/11/83/18/206118318.db2.gz SZXHNATVQWJCNE-DLBZAZTESA-N 1 2 376.457 0.199 40 0 biogenic,in-vitro GCABLO CN(C)c1cc(N2CC3(C2)C[C@H](OCC(=O)N2CCCC2)CCO3)nc[nH+]1 ZINC000248081049 206136197 /nfs/dbraw/zinc/13/61/97/206136197.db2.gz CPSFIMDHUGUGCI-OAHLLOKOSA-N 1 2 375.473 0.919 40 0 GCABLO CN(C)c1cc(N2CC3(C2)C[C@H](OCC(=O)N2CCCC2)CCO3)[nH+]cn1 ZINC000248081049 206136198 /nfs/dbraw/zinc/13/61/98/206136198.db2.gz CPSFIMDHUGUGCI-OAHLLOKOSA-N 1 2 375.473 0.919 40 0 GCABLO CN(C(=O)CCc1nc2ccccc2[nH]1)[C@@H]1CC[C@@H]([N@@H+]2CCNC(=O)C2)[C@@H]1O ZINC000257209509 206159945 /nfs/dbraw/zinc/15/99/45/206159945.db2.gz BQSCYEZQXDUAPM-JXXFODFXSA-N 1 2 385.468 0.278 40 0 GCABLO CN(C(=O)CCc1nc2ccccc2[nH]1)[C@@H]1CC[C@@H]([N@H+]2CCNC(=O)C2)[C@@H]1O ZINC000257209509 206159948 /nfs/dbraw/zinc/15/99/48/206159948.db2.gz BQSCYEZQXDUAPM-JXXFODFXSA-N 1 2 385.468 0.278 40 0 GCABLO Cc1ccc2nc(COCC(=O)N[C@@H]3CC[C@@H]([NH+]4CCOCC4)[C@@H]3O)[nH]c2c1 ZINC000257285207 206172979 /nfs/dbraw/zinc/17/29/79/206172979.db2.gz PGCLPKZJIPWJAT-WRWLIDTKSA-N 1 2 388.468 0.728 40 0 GCABLO Cc1ccc(C[N@@H+]2C[C@H]3[C@@H](C2)S(=O)(=O)CC[C@H]3C(=O)N2CCOCC2)o1 ZINC000096251017 211324552 /nfs/dbraw/zinc/32/45/52/211324552.db2.gz XIDHUTQNFMSOME-BRWVUGGUSA-N 1 2 382.482 0.682 40 0 GCABLO Cc1ccc(C[N@H+]2C[C@H]3[C@@H](C2)S(=O)(=O)CC[C@H]3C(=O)N2CCOCC2)o1 ZINC000096251017 211324554 /nfs/dbraw/zinc/32/45/54/211324554.db2.gz XIDHUTQNFMSOME-BRWVUGGUSA-N 1 2 382.482 0.682 40 0 GCABLO CN(C)c1nc(N2CCCC2)[nH+]c2c1CN(S(=O)(=O)c1cn(C)cn1)CC2 ZINC000096058571 211298811 /nfs/dbraw/zinc/29/88/11/211298811.db2.gz KMKYDQCELDBQGR-UHFFFAOYSA-N 1 2 391.501 0.623 40 0 GCABLO CC1=NN(C)[C@@H]2C(N3CCN(CC(=O)Nc4ccc(F)cc4)CC3)=[NH+]C=N[C@H]12 ZINC000082086861 211159144 /nfs/dbraw/zinc/15/91/44/211159144.db2.gz LAKVTKCYGVWWTR-MSOLQXFVSA-N 1 2 385.447 0.881 40 0 GCABLO COc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCC[NH+]2CCOCC2)cc1C ZINC000408592368 533068160 /nfs/dbraw/zinc/06/81/60/533068160.db2.gz LHOGFUSHECOPAI-CQSZACIVSA-N 1 2 385.486 0.119 40 0 GCABLO COc1ccc2c(cc3c(=O)n(CC(=O)NCC[NH+]4CCOCC4)nc(C)n32)c1 ZINC000020384638 210332102 /nfs/dbraw/zinc/33/21/02/210332102.db2.gz ZTZMJVVKLJFRAY-UHFFFAOYSA-N 1 2 399.451 0.415 40 0 GCABLO O=C([C@H]1CC(=O)N(C2CCCC2)C1)N1CCC(c2nnc3n2CC[NH2+]C3)CC1 ZINC000019711268 210286178 /nfs/dbraw/zinc/28/61/78/210286178.db2.gz LWIBFIKDTXWXRW-HNNXBMFYSA-N 1 2 386.500 0.878 40 0 GCABLO CC(C)CS(=O)(=O)N1CCc2[nH+]c(N3CCOCC3)nc(N(C)C)c2CC1 ZINC000096083916 136183671 /nfs/dbraw/zinc/18/36/71/136183671.db2.gz CYRWOITYALAEHY-UHFFFAOYSA-N 1 2 397.545 0.766 40 0 GCABLO CC(C)NS(=O)(=O)c1ccc(CCC(=O)NCC[NH+]2CCOCC2)cc1 ZINC000408587432 527757426 /nfs/dbraw/zinc/75/74/26/527757426.db2.gz BVTFWYRLPMWRMD-UHFFFAOYSA-N 1 2 383.514 0.754 40 0 GCABLO O=C(c1cccnc1)N1CC2(C1)CN(C(=O)c1ccccc1)C[C@@H]1C[C@@H](O)C[N@H+]12 ZINC000514290413 560029684 /nfs/dbraw/zinc/02/96/84/560029684.db2.gz YOKAONLISTXYRN-RBUKOAKNSA-N 1 2 392.459 0.867 40 0 biogenic,in-vitro GCABLO O=C(c1cccnc1)N1CC2(C1)CN(C(=O)c1ccccc1)C[C@@H]1C[C@@H](O)C[N@@H+]12 ZINC000514290413 560029685 /nfs/dbraw/zinc/02/96/85/560029685.db2.gz YOKAONLISTXYRN-RBUKOAKNSA-N 1 2 392.459 0.867 40 0 biogenic,in-vitro GCABLO O=C(c1cccnc1)N1C[C@H]2C[C@@H](O)C[N@H+]2C2(CN(Cc3ccccn3)C2)C1 ZINC000514290324 560029894 /nfs/dbraw/zinc/02/98/94/560029894.db2.gz XHNIFLRUFIHCSD-RTBURBONSA-N 1 2 379.464 0.622 40 0 biogenic,in-vitro GCABLO O=C(c1cccnc1)N1C[C@H]2C[C@@H](O)C[N@@H+]2C2(CN(Cc3ccccn3)C2)C1 ZINC000514290324 560029895 /nfs/dbraw/zinc/02/98/95/560029895.db2.gz XHNIFLRUFIHCSD-RTBURBONSA-N 1 2 379.464 0.622 40 0 biogenic,in-vitro GCABLO C[C@@]1(CO)CN(C(=O)c2ccc(Cl)cc2)C[C@@H]2CN(C3COC3)CC[N@@H+]21 ZINC000514289287 560032789 /nfs/dbraw/zinc/03/27/89/560032789.db2.gz KVMQXYOGGMKWJL-LPHOPBHVSA-N 1 2 379.888 0.932 40 0 biogenic,in-vitro GCABLO C[C@@]1(CO)CN(C(=O)c2ccc(Cl)cc2)C[C@@H]2CN(C3COC3)CC[N@H+]21 ZINC000514289287 560032791 /nfs/dbraw/zinc/03/27/91/560032791.db2.gz KVMQXYOGGMKWJL-LPHOPBHVSA-N 1 2 379.888 0.932 40 0 biogenic,in-vitro GCABLO Cn1cc[nH+]c1CN1C[C@H]2CN(S(=O)(=O)Cc3ccccc3)CCN2C1=O ZINC000096269104 560054102 /nfs/dbraw/zinc/05/41/02/560054102.db2.gz PRKOYKRPLCIBQZ-INIZCTEOSA-N 1 2 389.481 0.872 40 0 biogenic,in-vitro GCABLO Nc1nc(N2CCOCC2)[nH+]c2c1[C@H](C(=O)NCc1ccccc1)CC(=O)N2 ZINC000020674077 570274764 /nfs/dbraw/zinc/27/47/64/570274764.db2.gz HLRGGGNXVRQUBN-CYBMUJFWSA-N 1 2 382.424 0.638 40 0 GCABLO O=C(c1ccccc1F)N1C[C@@H]2COCCN2C2(CN(Cc3c[nH+]c[nH]3)C2)C1 ZINC000604381931 570352985 /nfs/dbraw/zinc/35/29/85/570352985.db2.gz VTXUZORLHOLIKV-MRXNPFEDSA-N 1 2 385.443 0.960 40 0 biogenic,in-vitro GCABLO O=C(c1ccccc1F)N1C[C@@H]2COCCN2C2(CN(Cc3c[nH]c[nH+]3)C2)C1 ZINC000604381931 570352987 /nfs/dbraw/zinc/35/29/87/570352987.db2.gz VTXUZORLHOLIKV-MRXNPFEDSA-N 1 2 385.443 0.960 40 0 biogenic,in-vitro GCABLO Cc1ccccc1N(CCCC(=O)NCC[NH+]1CCOCC1)S(C)(=O)=O ZINC000222558085 570414456 /nfs/dbraw/zinc/41/44/56/570414456.db2.gz NQLJEWCUHWDYSM-UHFFFAOYSA-N 1 2 383.514 0.990 40 0 GCABLO CCCc1onc(C)c1C(=O)N1CC2(C1)C[N@H+](CC1CC1)[C@@H](C(=O)NC)CO2 ZINC000575404353 570520581 /nfs/dbraw/zinc/52/05/81/570520581.db2.gz LPWUIUAVTOUUPB-OAHLLOKOSA-N 1 2 390.484 0.987 40 0 GCABLO CCCc1onc(C)c1C(=O)N1CC2(C1)C[N@@H+](CC1CC1)[C@@H](C(=O)NC)CO2 ZINC000575404353 570520583 /nfs/dbraw/zinc/52/05/83/570520583.db2.gz LPWUIUAVTOUUPB-OAHLLOKOSA-N 1 2 390.484 0.987 40 0 GCABLO C[C@@H]1C[C@H]1C(=O)N1CC2(C1)C[N@H+](CC1CC1)[C@@H](C(=O)N1CCCCO1)CO2 ZINC000575406460 570522330 /nfs/dbraw/zinc/52/23/30/570522330.db2.gz YAEROBXTXDGXNP-DJIMGWMZSA-N 1 2 377.485 0.888 40 0 GCABLO C[C@@H]1C[C@H]1C(=O)N1CC2(C1)C[N@@H+](CC1CC1)[C@@H](C(=O)N1CCCCO1)CO2 ZINC000575406460 570522333 /nfs/dbraw/zinc/52/23/33/570522333.db2.gz YAEROBXTXDGXNP-DJIMGWMZSA-N 1 2 377.485 0.888 40 0 GCABLO CN1[C@@H](C(=O)NCCCn2cc[nH+]c2)C[C@@H](c2ccc(F)cc2)NS1(=O)=O ZINC000012087357 570606346 /nfs/dbraw/zinc/60/63/46/570606346.db2.gz IRAWLBKUGDUHKA-JKSUJKDBSA-N 1 2 395.460 0.808 40 0 GCABLO CCOC(=O)c1cc(NC(=O)C[C@H]2[NH2+]CCNC2=O)cc(C(=O)OCC)c1 ZINC000017077172 570938905 /nfs/dbraw/zinc/93/89/05/570938905.db2.gz DOEZDWNHDWDHAM-CQSZACIVSA-N 1 2 377.397 0.457 40 0 GCABLO CCn1cc(C[NH+]2CCN(C(=O)CN3C(=O)NC(C)(C)C3=O)CC2)c(C)n1 ZINC000019524569 210256735 /nfs/dbraw/zinc/25/67/35/210256735.db2.gz QEKVTAMAHMFJOQ-UHFFFAOYSA-N 1 2 376.461 0.186 40 0 GCABLO C[C@H](Oc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1)C(=O)N1CCOCC1 ZINC000408613142 231080412 /nfs/dbraw/zinc/08/04/12/231080412.db2.gz ZZAXGCDOIVPYEP-HNNXBMFYSA-N 1 2 397.497 0.249 40 0 GCABLO COCCNS(=O)(=O)c1ccc(OCC(=O)NCCCn2cc[nH+]c2)cc1 ZINC000408604271 231076235 /nfs/dbraw/zinc/07/62/35/231076235.db2.gz LQNNTWQBKFZJTE-UHFFFAOYSA-N 1 2 396.469 0.393 40 0 GCABLO COc1cccc([C@@H](NC(=O)c2cc(=O)n(C)c(=O)n2C)c2[nH+]ccn2C)c1 ZINC000019291226 210238092 /nfs/dbraw/zinc/23/80/92/210238092.db2.gz FELHQOCHSBITOZ-MRXNPFEDSA-N 1 2 383.408 0.346 40 0 GCABLO CN(c1cc(C(=O)NCC[NH+]2CCOCC2)ccc1Cl)S(C)(=O)=O ZINC000225974798 530508402 /nfs/dbraw/zinc/50/84/02/530508402.db2.gz PFRGIQZSMJUEOY-UHFFFAOYSA-N 1 2 375.878 0.798 40 0 GCABLO CS(=O)(=O)N(CC(=O)NCC[NH+]1CCOCC1)Cc1ccc(Cl)cc1 ZINC000243048793 530999309 /nfs/dbraw/zinc/99/93/09/530999309.db2.gz IDRHUAMYASYQRX-UHFFFAOYSA-N 1 2 389.905 0.550 40 0 GCABLO Cc1nnc(C)n1N1Cn2c3ccccc3nc2N(CC[NH+]2CCOCC2)C1 ZINC000013637788 210074104 /nfs/dbraw/zinc/07/41/04/210074104.db2.gz MCGFNTQMOFTOSG-UHFFFAOYSA-N 1 2 382.472 0.950 40 0 GCABLO CNC(=O)[C@@H]1CN(C(=O)c2ccc(=O)n(C)c2)CC[N@@H+]1CCc1ccccc1 ZINC000257216972 212005680 /nfs/dbraw/zinc/00/56/80/212005680.db2.gz CWXRBMFWIOASIV-SFHVURJKSA-N 1 2 382.464 0.500 40 0 GCABLO CNC(=O)[C@@H]1CN(C(=O)c2ccc(=O)n(C)c2)CC[N@H+]1CCc1ccccc1 ZINC000257216972 212005684 /nfs/dbraw/zinc/00/56/84/212005684.db2.gz CWXRBMFWIOASIV-SFHVURJKSA-N 1 2 382.464 0.500 40 0 GCABLO CNC(=O)[C@H]1CN(C(=O)c2ccc(=O)n(C)c2)CC[N@@H+]1CCc1ccccc1 ZINC000257216971 212005689 /nfs/dbraw/zinc/00/56/89/212005689.db2.gz CWXRBMFWIOASIV-GOSISDBHSA-N 1 2 382.464 0.500 40 0 GCABLO CNC(=O)[C@H]1CN(C(=O)c2ccc(=O)n(C)c2)CC[N@H+]1CCc1ccccc1 ZINC000257216971 212005692 /nfs/dbraw/zinc/00/56/92/212005692.db2.gz CWXRBMFWIOASIV-GOSISDBHSA-N 1 2 382.464 0.500 40 0 GCABLO CCS(=O)(=O)N1CCN(C(=O)C[NH+]2CCC(c3csnn3)CC2)CC1 ZINC000019520339 204648973 /nfs/dbraw/zinc/64/89/73/204648973.db2.gz YQOGQKDPHLRZLI-UHFFFAOYSA-N 1 2 387.531 0.211 40 0 GCABLO C[C@H](C(=O)NCC[NH+]1CCOCC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O ZINC000220455728 205970763 /nfs/dbraw/zinc/97/07/63/205970763.db2.gz FNUZRHKLYPIHTC-GFCCVEGCSA-N 1 2 391.440 0.568 40 0 GCABLO CCc1[nH+]c2ccccc2n1CC(=O)N1C[C@@H](O)[C@H](n2cc(C)c(=O)[nH]c2=O)C1 ZINC000257290054 206173131 /nfs/dbraw/zinc/17/31/31/206173131.db2.gz QBJGQDMTIVATCT-HZPDHXFCSA-N 1 2 397.435 0.614 40 0 GCABLO COCCN1CC[C@]2(CN(C(=O)c3ccn(C)n3)C[C@@H]2c2cn(C)c[nH+]2)C1=O ZINC000306139669 206205573 /nfs/dbraw/zinc/20/55/73/206205573.db2.gz TXCRFROJBGWYEL-AUUYWEPGSA-N 1 2 386.456 0.258 40 0 GCABLO CC(C)N1[C@H]2C[N@H+](Cc3cnn(C)c3)C[C@@H]2N(C)c2ncccc2S1(=O)=O ZINC000306135378 206203756 /nfs/dbraw/zinc/20/37/56/206203756.db2.gz OPJHQJLESGUQBX-HOTGVXAUSA-N 1 2 390.513 0.917 40 0 GCABLO CC(C)N1[C@H]2C[N@@H+](Cc3cnn(C)c3)C[C@@H]2N(C)c2ncccc2S1(=O)=O ZINC000306135378 206203761 /nfs/dbraw/zinc/20/37/61/206203761.db2.gz OPJHQJLESGUQBX-HOTGVXAUSA-N 1 2 390.513 0.917 40 0 GCABLO C[N@H+](CC(=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1)Cc1ccccn1 ZINC000019586543 210271618 /nfs/dbraw/zinc/27/16/18/210271618.db2.gz BJKLXVFHTBUCQN-UHFFFAOYSA-N 1 2 380.448 0.954 40 0 GCABLO C[N@@H+](CC(=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1)Cc1ccccn1 ZINC000019586543 210271621 /nfs/dbraw/zinc/27/16/21/210271621.db2.gz BJKLXVFHTBUCQN-UHFFFAOYSA-N 1 2 380.448 0.954 40 0 GCABLO CC[NH+]1CCN(C2=[NH+][C@@H](C(=O)Nc3ccc4c(c3)OCCO4)C=C([O-])N2)CC1 ZINC000014606958 221312928 /nfs/dbraw/zinc/31/29/28/221312928.db2.gz WOJLTIZHKBBLLA-CQSZACIVSA-N 1 2 387.440 0.278 40 0 GCABLO CCOc1ccc(C(=O)NCC[NH+]2CCOCC2)cc1S(=O)(=O)NC(C)C ZINC000408701185 528400410 /nfs/dbraw/zinc/40/04/10/528400410.db2.gz SZBNUXBPYXWILI-UHFFFAOYSA-N 1 2 399.513 0.834 40 0 GCABLO O=C(c1ccccc1)N1CC2(C1)CN(C(=O)c1cccnc1)C[C@@H]1C[C@@H](O)C[N@H+]12 ZINC000514290229 560030427 /nfs/dbraw/zinc/03/04/27/560030427.db2.gz VHVNNTFPHTUSFU-RBUKOAKNSA-N 1 2 392.459 0.867 40 0 biogenic,in-vitro GCABLO O=C(c1ccccc1)N1CC2(C1)CN(C(=O)c1cccnc1)C[C@@H]1C[C@@H](O)C[N@@H+]12 ZINC000514290229 560030428 /nfs/dbraw/zinc/03/04/28/560030428.db2.gz VHVNNTFPHTUSFU-RBUKOAKNSA-N 1 2 392.459 0.867 40 0 biogenic,in-vitro GCABLO Cn1cc(C[N@@H+]2C[C@H]3C[C@H]4[C@@](CN(Cc5ccccc5)S4(=O)=O)(C2)O3)cn1 ZINC000096087822 570210434 /nfs/dbraw/zinc/21/04/34/570210434.db2.gz FIGIMACJIXDNNP-QYZOEREBSA-N 1 2 388.493 0.978 40 0 GCABLO Cn1cc(C[N@H+]2C[C@H]3C[C@H]4[C@@](CN(Cc5ccccc5)S4(=O)=O)(C2)O3)cn1 ZINC000096087822 570210436 /nfs/dbraw/zinc/21/04/36/570210436.db2.gz FIGIMACJIXDNNP-QYZOEREBSA-N 1 2 388.493 0.978 40 0 GCABLO Cc1nc(/C=C/C(=O)N(C)[C@@H]2CCC[C@@H]([N@@H+]3CCNC(=O)C3)[C@@H]2O)cs1 ZINC000585290244 570258105 /nfs/dbraw/zinc/25/81/05/570258105.db2.gz PHEXVXMNOVMFSV-PKARVDPGSA-N 1 2 378.498 0.637 40 0 GCABLO Cc1nc(/C=C/C(=O)N(C)[C@@H]2CCC[C@@H]([N@H+]3CCNC(=O)C3)[C@@H]2O)cs1 ZINC000585290244 570258106 /nfs/dbraw/zinc/25/81/06/570258106.db2.gz PHEXVXMNOVMFSV-PKARVDPGSA-N 1 2 378.498 0.637 40 0 GCABLO O=C(CCCN1C(=O)c2ccccc2S1(=O)=O)NCC[NH+]1CCOCC1 ZINC000219439971 570360967 /nfs/dbraw/zinc/36/09/67/570360967.db2.gz FTKQJVZJRIKRMP-UHFFFAOYSA-N 1 2 381.454 0.060 40 0 GCABLO COc1cccc(N([C@H](C)C(=O)NCC[NH+]2CCOCC2)S(C)(=O)=O)c1 ZINC000220175178 570383528 /nfs/dbraw/zinc/38/35/28/570383528.db2.gz FUAGZSUPXDFAJG-CQSZACIVSA-N 1 2 385.486 0.298 40 0 GCABLO COc1ccc(N(CCCC(=O)NCC[NH+]2CCOCC2)S(C)(=O)=O)cc1 ZINC000222604395 570416456 /nfs/dbraw/zinc/41/64/56/570416456.db2.gz KJVQOVPBXWSJAE-UHFFFAOYSA-N 1 2 399.513 0.690 40 0 GCABLO CCN(CC(=O)NCC[NH+]1CCOCC1)S(=O)(=O)c1cc(C)ccc1OC ZINC000039986064 570595672 /nfs/dbraw/zinc/59/56/72/570595672.db2.gz VJKAODLCHSWPSX-UHFFFAOYSA-N 1 2 399.513 0.463 40 0 GCABLO Cc1ccc(OCC(=O)N2Cc3c[nH+]cn3[C@@H](CNS(C)(=O)=O)C2)cc1 ZINC000248005026 570720011 /nfs/dbraw/zinc/72/00/11/570720011.db2.gz GCGKYLKYLLZALJ-HNNXBMFYSA-N 1 2 378.454 0.703 40 0 GCABLO Cc1cc(C)nc(N2CCc3oc(C(=O)NC[C@H]4C[N@H+](C)CCO4)nc3C2)n1 ZINC000585111613 570942458 /nfs/dbraw/zinc/94/24/58/570942458.db2.gz DNZXPWQGCYXALA-AWEZNQCLSA-N 1 2 386.456 0.705 40 0 GCABLO Cc1cc(C)nc(N2CCc3oc(C(=O)NC[C@H]4C[N@@H+](C)CCO4)nc3C2)n1 ZINC000585111613 570942460 /nfs/dbraw/zinc/94/24/60/570942460.db2.gz DNZXPWQGCYXALA-AWEZNQCLSA-N 1 2 386.456 0.705 40 0 GCABLO CC(C)[C@@H](CO)Nc1nc(NCC[NH+]2CCOCC2)cc(C(F)(F)F)n1 ZINC000328969479 571047920 /nfs/dbraw/zinc/04/79/20/571047920.db2.gz DEOATNMPXMNNIG-GFCCVEGCSA-N 1 2 377.411 0.512 40 0 GCABLO CC(C)[NH+]1CCN(S(=O)(=O)c2cncc(Br)c2NN)CC1 ZINC000072210932 530255001 /nfs/dbraw/zinc/25/50/01/530255001.db2.gz XKSWQMRPLAECDU-UHFFFAOYSA-N 1 2 378.296 0.844 40 0 GCABLO COCCN1CC[C@]2(CN(C(=O)c3ccnn3C)C[C@H]2c2cn(C)c[nH+]2)C1=O ZINC000306141036 209106136 /nfs/dbraw/zinc/10/61/36/209106136.db2.gz VJNRHNGWHLYVKE-IFXJQAMLSA-N 1 2 386.456 0.258 40 0 GCABLO Cc1cc(C(=O)NC[C@H](C(C)C)[NH+]2CCOCC2)c2c(=O)[nH]c(=O)n(C)c2n1 ZINC000019716341 207154408 /nfs/dbraw/zinc/15/44/08/207154408.db2.gz MYQMZWODRHDGGU-CQSZACIVSA-N 1 2 389.456 0.017 40 0 GCABLO Cn1cc(C(=O)NCc2cc(=O)n3c(n2)C[N@@H+](Cc2cccnc2)CCC3)cn1 ZINC000096059661 208259444 /nfs/dbraw/zinc/25/94/44/208259444.db2.gz SFTJTONWOBHRSL-UHFFFAOYSA-N 1 2 393.451 0.708 40 0 GCABLO Cn1cc(C(=O)NCc2cc(=O)n3c(n2)C[N@H+](Cc2cccnc2)CCC3)cn1 ZINC000096059661 208259456 /nfs/dbraw/zinc/25/94/56/208259456.db2.gz SFTJTONWOBHRSL-UHFFFAOYSA-N 1 2 393.451 0.708 40 0 GCABLO COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCC[NH+]1CCOCC1 ZINC000408703922 533044897 /nfs/dbraw/zinc/04/48/97/533044897.db2.gz VZZWXXHIHAERAS-UHFFFAOYSA-N 1 2 397.497 0.542 40 0 GCABLO CNC(=O)[C@@H]1CN(C(=O)Cn2nc(C(F)(F)F)cc2C)CC[N@@H+]1C(C)C ZINC000257199861 209053294 /nfs/dbraw/zinc/05/32/94/209053294.db2.gz ABBPLIMIDYXVFS-LBPRGKRZSA-N 1 2 375.395 0.878 40 0 GCABLO CNC(=O)[C@@H]1CN(C(=O)Cn2nc(C(F)(F)F)cc2C)CC[N@H+]1C(C)C ZINC000257199861 209053297 /nfs/dbraw/zinc/05/32/97/209053297.db2.gz ABBPLIMIDYXVFS-LBPRGKRZSA-N 1 2 375.395 0.878 40 0 GCABLO CNC(=O)[C@H]1CN(C(=O)CCc2ccnn2C)CC[N@@H+]1CCc1ccccc1 ZINC000257264038 209064224 /nfs/dbraw/zinc/06/42/24/209064224.db2.gz LSPZPTJGVAYRLH-LJQANCHMSA-N 1 2 383.496 0.854 40 0 GCABLO CNC(=O)[C@H]1CN(C(=O)CCc2ccnn2C)CC[N@H+]1CCc1ccccc1 ZINC000257264038 209064229 /nfs/dbraw/zinc/06/42/29/209064229.db2.gz LSPZPTJGVAYRLH-LJQANCHMSA-N 1 2 383.496 0.854 40 0 GCABLO COc1ccc(C(=O)N2CC[NH+](C)CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000009063831 221069353 /nfs/dbraw/zinc/06/93/53/221069353.db2.gz SRXMHHBDTLYNIB-UHFFFAOYSA-N 1 2 383.470 0.104 40 0 GCABLO COC(=O)[C@@H]1Cc2[nH+]cn(Cc3ccc(OC)cc3)c2CN1S(C)(=O)=O ZINC000012530266 221203226 /nfs/dbraw/zinc/20/32/26/221203226.db2.gz UECAUEALPFNCJA-HNNXBMFYSA-N 1 2 379.438 0.799 40 0 biogenic,in-vitro GCABLO CN(C(=O)CCCc1nc2ccccc2[nH]1)[C@@H]1CC[C@@H]([N@@H+]2CCNC(=O)C2)[C@@H]1O ZINC000257301534 209071657 /nfs/dbraw/zinc/07/16/57/209071657.db2.gz RYWOYLNENMCJRT-CBGDNZLLSA-N 1 2 399.495 0.668 40 0 GCABLO CN(C(=O)CCCc1nc2ccccc2[nH]1)[C@@H]1CC[C@@H]([N@H+]2CCNC(=O)C2)[C@@H]1O ZINC000257301534 209071662 /nfs/dbraw/zinc/07/16/62/209071662.db2.gz RYWOYLNENMCJRT-CBGDNZLLSA-N 1 2 399.495 0.668 40 0 GCABLO CN(C)c1nc(N2CCOCC2)[nH+]cc1NC(=O)CNC(=O)c1ccccc1 ZINC000224360993 136207039 /nfs/dbraw/zinc/20/70/39/136207039.db2.gz OKNQNBZLDUGKAZ-UHFFFAOYSA-N 1 2 384.440 0.748 40 0 GCABLO O=C(CCc1nc2ccccc2[nH]1)N[C@@H]1CCC[C@@H]([N@@H+]2CCNC(=O)C2)[C@@H]1O ZINC000257317442 209074851 /nfs/dbraw/zinc/07/48/51/209074851.db2.gz VJTQOXZUXMPQNH-JXXFODFXSA-N 1 2 385.468 0.326 40 0 GCABLO O=C(CCc1nc2ccccc2[nH]1)N[C@@H]1CCC[C@@H]([N@H+]2CCNC(=O)C2)[C@@H]1O ZINC000257317442 209074854 /nfs/dbraw/zinc/07/48/54/209074854.db2.gz VJTQOXZUXMPQNH-JXXFODFXSA-N 1 2 385.468 0.326 40 0 GCABLO Cn1cc[nH+]c1CN1C(=O)CO[C@H](c2ccc(NS(C)(=O)=O)cc2)[C@H]1CO ZINC000072321494 222225925 /nfs/dbraw/zinc/22/59/25/222225925.db2.gz VNMJAHBJXXHVNM-RHSMWYFYSA-N 1 2 394.453 0.253 40 0 biogenic,in-vitro GCABLO CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000408601383 528583682 /nfs/dbraw/zinc/58/36/82/528583682.db2.gz GFUHPWWKJFQMOV-AWEZNQCLSA-N 1 2 385.486 0.201 40 0 GCABLO CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)NCC[NH+]2CCOCC2)cc1 ZINC000408589884 529181145 /nfs/dbraw/zinc/18/11/45/529181145.db2.gz GHTFSRNILODPHG-HNNXBMFYSA-N 1 2 399.513 0.591 40 0 GCABLO O=C(c1cccnc1)N1CC2(C1)CN(C(=O)c1cccnc1)C[C@H]1C[C@@H](O)C[N@H+]12 ZINC000514290164 560030176 /nfs/dbraw/zinc/03/01/76/560030176.db2.gz UUSFSRGTHVQLSA-QZTJIDSGSA-N 1 2 393.447 0.262 40 0 biogenic,in-vitro GCABLO O=C(c1cccnc1)N1CC2(C1)CN(C(=O)c1cccnc1)C[C@H]1C[C@@H](O)C[N@@H+]12 ZINC000514290164 560030178 /nfs/dbraw/zinc/03/01/78/560030178.db2.gz UUSFSRGTHVQLSA-QZTJIDSGSA-N 1 2 393.447 0.262 40 0 biogenic,in-vitro GCABLO O=C(c1cccnc1)N1C[C@@H]2C[C@@H](O)C[N@H+]2C2(CN(Cc3nccs3)C2)C1 ZINC000514290226 560030490 /nfs/dbraw/zinc/03/04/90/560030490.db2.gz VHCFKIIKSVHWBX-JKSUJKDBSA-N 1 2 385.493 0.684 40 0 biogenic,in-vitro GCABLO O=C(c1cccnc1)N1C[C@@H]2C[C@@H](O)C[N@@H+]2C2(CN(Cc3nccs3)C2)C1 ZINC000514290226 560030492 /nfs/dbraw/zinc/03/04/92/560030492.db2.gz VHCFKIIKSVHWBX-JKSUJKDBSA-N 1 2 385.493 0.684 40 0 biogenic,in-vitro GCABLO O=S1(=O)N[C@@H]2C[N@H+](Cc3ccc4c(c3)OCO4)C[C@@H]2Oc2ncccc21 ZINC000514289999 560030686 /nfs/dbraw/zinc/03/06/86/560030686.db2.gz QUBBENWSSWQBGZ-DOMZBBRYSA-N 1 2 375.406 0.734 40 0 biogenic,in-vitro GCABLO O=S1(=O)N[C@@H]2C[N@@H+](Cc3ccc4c(c3)OCO4)C[C@@H]2Oc2ncccc21 ZINC000514289999 560030688 /nfs/dbraw/zinc/03/06/88/560030688.db2.gz QUBBENWSSWQBGZ-DOMZBBRYSA-N 1 2 375.406 0.734 40 0 biogenic,in-vitro GCABLO CC(=O)N1CC[NH+](C[C@@H]2OC[C@H](NC(=O)Nc3ccc(F)cc3F)[C@H]2O)CC1 ZINC000514289445 560032692 /nfs/dbraw/zinc/03/26/92/560032692.db2.gz UMUOIWFUAVJZNX-YESZJQIVSA-N 1 2 398.410 0.379 40 0 biogenic,in-vitro GCABLO COc1cccc(NC(=O)N[C@H]2CO[C@@H](C[NH+]3CCN(C(C)=O)CC3)[C@@H]2O)c1 ZINC000514289328 560032984 /nfs/dbraw/zinc/03/29/84/560032984.db2.gz QKARWYWGFOKLHU-OKZBNKHCSA-N 1 2 392.456 0.109 40 0 biogenic,in-vitro GCABLO CCC(=O)N1CCc2cc(S(=O)(=O)NCCC[NH+]3CCOCC3)ccc21 ZINC000020181974 570246581 /nfs/dbraw/zinc/24/65/81/570246581.db2.gz HFYUUCVTIVNPTB-UHFFFAOYSA-N 1 2 381.498 0.986 40 0 GCABLO C[NH+](C)CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc2cccnc21 ZINC000575426201 570310776 /nfs/dbraw/zinc/31/07/76/570310776.db2.gz OJIIXTJJDHAIAE-HNNXBMFYSA-N 1 2 397.522 0.974 40 0 GCABLO Cc1cc(C)c(N(CC(=O)NCC[NH+]2CCOCC2)S(C)(=O)=O)c(C)c1 ZINC000219148765 570348543 /nfs/dbraw/zinc/34/85/43/570348543.db2.gz CWRUGGFEFUXNBT-UHFFFAOYSA-N 1 2 383.514 0.826 40 0 GCABLO COCCNC(=O)c1cc(S(=O)(=O)NCCCn2cc[nH+]c2)ccc1C ZINC000408617542 570369879 /nfs/dbraw/zinc/36/98/79/570369879.db2.gz DCEPJMMURLUWIB-UHFFFAOYSA-N 1 2 380.470 0.936 40 0 GCABLO CC[C@H](C(=O)NCC[NH+]1CCOCC1)N(c1cccc(OC)c1)S(C)(=O)=O ZINC000220624468 570389585 /nfs/dbraw/zinc/38/95/85/570389585.db2.gz HPKIFGZKQKIMDI-QGZVFWFLSA-N 1 2 399.513 0.688 40 0 GCABLO O=C(c1cccnc1)N1CC[NH+](CCN2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)CC1 ZINC000036047381 570560280 /nfs/dbraw/zinc/56/02/80/570560280.db2.gz PGYHHLNKTGLNSE-LVYXFOGZSA-N 1 2 380.448 0.647 40 0 GCABLO CCS(=O)(=O)CCN1Cc2c[nH+]cn2[C@H](C(=O)NCc2cccnc2)C1 ZINC000253488265 570733206 /nfs/dbraw/zinc/73/32/06/570733206.db2.gz ACOAVYFXPJWBSD-INIZCTEOSA-N 1 2 377.470 0.386 40 0 GCABLO CNC(=O)[C@@H]1CN(C(=O)CCc2ccnn2C)CC[N@@H+]1CCc1ccccc1 ZINC000257264037 570772537 /nfs/dbraw/zinc/77/25/37/570772537.db2.gz LSPZPTJGVAYRLH-IBGZPJMESA-N 1 2 383.496 0.854 40 0 GCABLO CNC(=O)[C@@H]1CN(C(=O)CCc2ccnn2C)CC[N@H+]1CCc1ccccc1 ZINC000257264037 570772540 /nfs/dbraw/zinc/77/25/40/570772540.db2.gz LSPZPTJGVAYRLH-IBGZPJMESA-N 1 2 383.496 0.854 40 0 GCABLO COc1ccc(S(=O)(=O)N(C)CC(=O)NCCCn2cc[nH+]c2)cc1OC ZINC000016187825 570916833 /nfs/dbraw/zinc/91/68/33/570916833.db2.gz NRTGIVHGBQWNOG-UHFFFAOYSA-N 1 2 396.469 0.727 40 0 GCABLO O=C(NCCN1CCNC1=O)C1=NO[C@]2(C1)CCC[N@H+](Cc1ccccn1)C2 ZINC000585101322 570926737 /nfs/dbraw/zinc/92/67/37/570926737.db2.gz YCSRZNWBZMQBEZ-IBGZPJMESA-N 1 2 386.456 0.334 40 0 GCABLO O=C(NCCN1CCNC1=O)C1=NO[C@]2(C1)CCC[N@@H+](Cc1ccccn1)C2 ZINC000585101322 570926739 /nfs/dbraw/zinc/92/67/39/570926739.db2.gz YCSRZNWBZMQBEZ-IBGZPJMESA-N 1 2 386.456 0.334 40 0 GCABLO Cc1ccc(N([C@@H](C)C(=O)NCC[NH+]2CCOCC2)S(C)(=O)=O)cc1C ZINC000408627896 231088031 /nfs/dbraw/zinc/08/80/31/231088031.db2.gz RDDJCPBEWAPHNM-INIZCTEOSA-N 1 2 383.514 0.906 40 0 GCABLO CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000036316592 530126710 /nfs/dbraw/zinc/12/67/10/530126710.db2.gz WNGTUSBIJNUSCQ-UHFFFAOYSA-N 1 2 375.516 0.653 40 0 GCABLO COc1ccc(C)cc1S(=O)(=O)N(CC[NH+](C)C)[C@H]1CCS(=O)(=O)C1 ZINC000575424715 530689110 /nfs/dbraw/zinc/68/91/10/530689110.db2.gz WDFKMCWERABOLR-AWEZNQCLSA-N 1 2 390.527 0.743 40 0 GCABLO COc1ccc(S(=O)(=O)N(CC[NH+](C)C)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000244094622 530958969 /nfs/dbraw/zinc/95/89/69/530958969.db2.gz UFSABQMIVCPFFD-ZDUSSCGKSA-N 1 2 376.500 0.435 40 0 GCABLO COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)NCCCn2cc[nH+]c2)c1 ZINC000016187824 207073668 /nfs/dbraw/zinc/07/36/68/207073668.db2.gz DODWYZJKRACKBC-UHFFFAOYSA-N 1 2 396.469 0.727 40 0 GCABLO Cn1ccnc1[C@@H](c1ccccc1)N1CC[NH+](CC(=O)N2CCNC2=O)CC1 ZINC000019291323 207112890 /nfs/dbraw/zinc/11/28/90/207112890.db2.gz YKJYJZFJGRAKPF-GOSISDBHSA-N 1 2 382.468 0.679 40 0 GCABLO Cn1ccnc1[C@H](c1ccccc1)N1CC[NH+](CC(=O)N2CCNC2=O)CC1 ZINC000019291322 207113212 /nfs/dbraw/zinc/11/32/12/207113212.db2.gz YKJYJZFJGRAKPF-SFHVURJKSA-N 1 2 382.468 0.679 40 0 GCABLO O=c1[nH]c(N2CCOCC2)nc2c1CC[N@H+](Cc1ccnc(N3CCCC3)n1)C2 ZINC000019404062 207122127 /nfs/dbraw/zinc/12/21/27/207122127.db2.gz ZUIXXSODJOMIQS-UHFFFAOYSA-N 1 2 397.483 0.555 40 0 GCABLO O=c1[nH]c(N2CCOCC2)nc2c1CC[N@@H+](Cc1ccnc(N3CCCC3)n1)C2 ZINC000019404062 207122131 /nfs/dbraw/zinc/12/21/31/207122131.db2.gz ZUIXXSODJOMIQS-UHFFFAOYSA-N 1 2 397.483 0.555 40 0 GCABLO C[C@H](c1cc(=O)[nH]c(NCC[NH+]2CCOCC2)n1)n1ncc2ccccc2c1=O ZINC000019717938 207155176 /nfs/dbraw/zinc/15/51/76/207155176.db2.gz XBOMODJTGNSHIN-CQSZACIVSA-N 1 2 396.451 0.833 40 0 GCABLO CC(C)(C[NH+]1CCOCC1)NC(=O)Cn1cc(NC(=O)c2ccccn2)cn1 ZINC000019749823 207158673 /nfs/dbraw/zinc/15/86/73/207158673.db2.gz KVAPSHSBLNNXST-UHFFFAOYSA-N 1 2 386.456 0.757 40 0 GCABLO Cc1nc(CN2CC[C@@]3(CC(C(=O)NCC[NH+]4CCOCC4)=NO3)C2)cs1 ZINC000096225693 208288690 /nfs/dbraw/zinc/28/86/90/208288690.db2.gz YPLSTQWMXPXZAZ-GOSISDBHSA-N 1 2 393.513 0.621 40 0 GCABLO CN1CC2(C[NH+](CCOCc3ccccc3)C2)OC[C@@H]1C(=O)N1CCCO1 ZINC000247961391 209028618 /nfs/dbraw/zinc/02/86/18/209028618.db2.gz FHLVAKVPHAHXAO-GOSISDBHSA-N 1 2 375.469 0.752 40 0 GCABLO CNC(=O)[C@@H]1CN(C(=O)CCn2c3cc(C)ccc3oc2=O)CC[N@@H+]1C(C)C ZINC000257200505 209054475 /nfs/dbraw/zinc/05/44/75/209054475.db2.gz ADPLKUXMWLURQL-INIZCTEOSA-N 1 2 388.468 0.960 40 0 GCABLO CNC(=O)[C@@H]1CN(C(=O)CCn2c3cc(C)ccc3oc2=O)CC[N@H+]1C(C)C ZINC000257200505 209054480 /nfs/dbraw/zinc/05/44/80/209054480.db2.gz ADPLKUXMWLURQL-INIZCTEOSA-N 1 2 388.468 0.960 40 0 GCABLO CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCC[NH+]2CCOCC2)cc1 ZINC000013633421 221277932 /nfs/dbraw/zinc/27/79/32/221277932.db2.gz WXVGZJUOCKJTCY-UHFFFAOYSA-N 1 2 399.513 0.544 40 0 GCABLO CS(=O)(=O)N(CCCC(=O)NCC[NH+]1CCOCC1)c1ccc(F)cc1 ZINC000408705838 533378313 /nfs/dbraw/zinc/37/83/13/533378313.db2.gz OKDBOZHLQZIRCA-UHFFFAOYSA-N 1 2 387.477 0.820 40 0 GCABLO COCCn1nnnc1C[NH+]1CCC(Nc2nc3c(c(=O)[nH]2)CCCC3)CC1 ZINC000057721279 222036405 /nfs/dbraw/zinc/03/64/05/222036405.db2.gz RVLHPPOYIPUBOV-UHFFFAOYSA-N 1 2 388.476 0.358 40 0 GCABLO Nc1cc(-c2c[nH]nc2[C@@H]2CN(S(=O)(=O)N3CCCC3)CCO2)cc[nH+]1 ZINC000072391967 222248612 /nfs/dbraw/zinc/24/86/12/222248612.db2.gz PNDDQAFUAXNKLN-AWEZNQCLSA-N 1 2 378.458 0.768 40 0 GCABLO CC(=O)N1CC[NH+](C[C@@H]2OC[C@H](NC(=O)c3ccc(F)c(Cl)c3)[C@H]2O)CC1 ZINC000514289386 560032826 /nfs/dbraw/zinc/03/28/26/560032826.db2.gz RUGHPZJEMYICSW-YESZJQIVSA-N 1 2 399.850 0.501 40 0 biogenic,in-vitro GCABLO C[NH+](C)Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)NC2CCCCC2)nn1 ZINC000004260894 560198078 /nfs/dbraw/zinc/19/80/78/560198078.db2.gz XEBHYCJHJBGQOT-MWDXBVQZSA-N 1 2 378.477 0.679 40 0 biogenic,in-vitro GCABLO Cc1noc(C)c1C[N@@H+]1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@H]2C(=O)N1CCOCC1 ZINC000096251019 570224434 /nfs/dbraw/zinc/22/44/34/570224434.db2.gz CSPXELJGOMTEOJ-DJIMGWMZSA-N 1 2 397.497 0.385 40 0 GCABLO Cc1noc(C)c1C[N@H+]1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@H]2C(=O)N1CCOCC1 ZINC000096251019 570224435 /nfs/dbraw/zinc/22/44/35/570224435.db2.gz CSPXELJGOMTEOJ-DJIMGWMZSA-N 1 2 397.497 0.385 40 0 GCABLO Cc1ccc(C)c(N(CC(=O)NCC[NH+]2CCOCC2)S(=O)(=O)N(C)C)c1 ZINC000020244952 570249804 /nfs/dbraw/zinc/24/98/04/570249804.db2.gz DIONEVJWPLXBSN-UHFFFAOYSA-N 1 2 398.529 0.365 40 0 GCABLO CN(C)S(=O)(=O)N(CC(=O)NCCCn1cc[nH+]c1)c1ccccc1F ZINC000020488742 570262697 /nfs/dbraw/zinc/26/26/97/570262697.db2.gz UARGTPOEMAJYBW-UHFFFAOYSA-N 1 2 383.449 0.842 40 0 GCABLO COc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2[nH+]c(N3CCOCC3)nc(N)c21 ZINC000020800028 570281058 /nfs/dbraw/zinc/28/10/58/570281058.db2.gz JECFVACQKRBTQM-LLVKDONJSA-N 1 2 398.423 0.969 40 0 GCABLO COc1cccc(N([C@@H](C)C(=O)NCC[NH+]2CCOCC2)S(C)(=O)=O)c1 ZINC000220175113 570383575 /nfs/dbraw/zinc/38/35/75/570383575.db2.gz FUAGZSUPXDFAJG-AWEZNQCLSA-N 1 2 385.486 0.298 40 0 GCABLO COc1ccc(C(=O)NCC[NH+]2CCOCC2)cc1S(=O)(=O)NC(C)C ZINC000030096263 570486183 /nfs/dbraw/zinc/48/61/83/570486183.db2.gz YKWFVKOHNBQSHX-UHFFFAOYSA-N 1 2 385.486 0.444 40 0 GCABLO CN(C)c1cc(N2CC3(C2)C[C@@H](OCC(=O)N2CCCC2)CCO3)nc[nH+]1 ZINC000248081045 570720348 /nfs/dbraw/zinc/72/03/48/570720348.db2.gz CPSFIMDHUGUGCI-HNNXBMFYSA-N 1 2 375.473 0.919 40 0 GCABLO CN(C)c1cc(N2CC3(C2)C[C@@H](OCC(=O)N2CCCC2)CCO3)[nH+]cn1 ZINC000248081045 570720353 /nfs/dbraw/zinc/72/03/53/570720353.db2.gz CPSFIMDHUGUGCI-HNNXBMFYSA-N 1 2 375.473 0.919 40 0 GCABLO Cc1ccc(Cl)c(OCC(=O)N(C)[C@@H]2CC[C@@H]([N@@H+]3CCNC(=O)C3)[C@@H]2O)c1 ZINC000257205360 570760614 /nfs/dbraw/zinc/76/06/14/570760614.db2.gz AYRCTVZOPFXDLO-SPYBWZPUSA-N 1 2 395.887 0.809 40 0 GCABLO Cc1ccc(Cl)c(OCC(=O)N(C)[C@@H]2CC[C@@H]([N@H+]3CCNC(=O)C3)[C@@H]2O)c1 ZINC000257205360 570760619 /nfs/dbraw/zinc/76/06/19/570760619.db2.gz AYRCTVZOPFXDLO-SPYBWZPUSA-N 1 2 395.887 0.809 40 0 GCABLO Cc1ccc(NC(=O)C[N@@H+]2CC[C@@]3(CCCN3S(C)(=O)=O)[C@@H](O)C2)cc1F ZINC000257205954 570760762 /nfs/dbraw/zinc/76/07/62/570760762.db2.gz BBFJTPMCSCNPLB-WMZOPIPTSA-N 1 2 399.488 0.933 40 0 GCABLO Cc1ccc(NC(=O)C[N@H+]2CC[C@@]3(CCCN3S(C)(=O)=O)[C@@H](O)C2)cc1F ZINC000257205954 570760763 /nfs/dbraw/zinc/76/07/63/570760763.db2.gz BBFJTPMCSCNPLB-WMZOPIPTSA-N 1 2 399.488 0.933 40 0 GCABLO CC(C)N1[C@@H]2C[N@H+](Cc3cnn(C)c3)C[C@H]2N(C)c2ncccc2S1(=O)=O ZINC000306135379 570942132 /nfs/dbraw/zinc/94/21/32/570942132.db2.gz OPJHQJLESGUQBX-HZPDHXFCSA-N 1 2 390.513 0.917 40 0 GCABLO CC(C)N1[C@@H]2C[N@@H+](Cc3cnn(C)c3)C[C@H]2N(C)c2ncccc2S1(=O)=O ZINC000306135379 570942138 /nfs/dbraw/zinc/94/21/38/570942138.db2.gz OPJHQJLESGUQBX-HZPDHXFCSA-N 1 2 390.513 0.917 40 0 GCABLO CN(C)c1ncc2c(cc(C3CCN(C(=O)Cn4cc[nH+]c4)CC3)[nH]c2=O)n1 ZINC000019585735 571015141 /nfs/dbraw/zinc/01/51/41/571015141.db2.gz QIPHLPYMGHSHSU-UHFFFAOYSA-N 1 2 381.440 0.987 40 0 GCABLO COc1ccc(S(=O)(=O)N2CCC(c3nnc4n3CC[NH2+]C4)CC2)cc1 ZINC000019711261 571035062 /nfs/dbraw/zinc/03/50/62/571035062.db2.gz YCGDNGGEBYTMRP-UHFFFAOYSA-N 1 2 377.470 0.958 40 0 GCABLO O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[NH+]1CCOCC1)c1ccc(F)c(Cl)c1 ZINC000020464808 575366840 /nfs/dbraw/zinc/36/68/40/575366840.db2.gz KIZYMZFGBMSTAW-FXUDXRNXSA-N 1 2 388.823 0.030 40 0 biogenic,in-vitro GCABLO CN(c1ccc(Cl)c(C(=O)NCC[NH+]2CCOCC2)c1)S(C)(=O)=O ZINC000222499095 530502371 /nfs/dbraw/zinc/50/23/71/530502371.db2.gz ZGDSSWOXZMHNMD-UHFFFAOYSA-N 1 2 375.878 0.798 40 0 GCABLO CC[NH2+][C@@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 ZINC000001530900 530558030 /nfs/dbraw/zinc/55/80/30/530558030.db2.gz HCRKCZRJWPKOAR-SNVBAGLBSA-N 1 2 383.517 0.087 40 0 in-man GCABLO Cc1nc2sccn2c(=O)c1S(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000034854506 206256738 /nfs/dbraw/zinc/25/67/38/206256738.db2.gz TZRSLBDFUCAAJD-UHFFFAOYSA-N 1 2 391.478 0.970 40 0 GCABLO COCCN1CC[C@]2(CN(C(=O)c3ccn(C)n3)C[C@H]2c2cn(C)c[nH+]2)C1=O ZINC000306139670 209106805 /nfs/dbraw/zinc/10/68/05/209106805.db2.gz TXCRFROJBGWYEL-IFXJQAMLSA-N 1 2 386.456 0.258 40 0 GCABLO COc1cccc([C@H](NC(=O)c2cc(=O)n(C)c(=O)n2C)c2[nH+]ccn2C)c1 ZINC000019291227 207112558 /nfs/dbraw/zinc/11/25/58/207112558.db2.gz FELHQOCHSBITOZ-INIZCTEOSA-N 1 2 383.408 0.346 40 0 GCABLO O=C(NCC[NH+]1CCOCC1)c1ccc(CS(=O)(=O)N2CCCC2)cc1 ZINC000030853709 207375529 /nfs/dbraw/zinc/37/55/29/207375529.db2.gz QYXXDYGVQKIBFS-UHFFFAOYSA-N 1 2 381.498 0.674 40 0 GCABLO Cn1cc(C(=O)NCc2cc(=O)n3c(n2)C[N@@H+](Cc2ccoc2)CCC3)cn1 ZINC000096059654 208258475 /nfs/dbraw/zinc/25/84/75/208258475.db2.gz KMDVIZZHWVJCCU-UHFFFAOYSA-N 1 2 382.424 0.906 40 0 GCABLO Cn1cc(C(=O)NCc2cc(=O)n3c(n2)C[N@H+](Cc2ccoc2)CCC3)cn1 ZINC000096059654 208258480 /nfs/dbraw/zinc/25/84/80/208258480.db2.gz KMDVIZZHWVJCCU-UHFFFAOYSA-N 1 2 382.424 0.906 40 0 GCABLO COc1cccc(CC(=O)N2Cc3c[nH+]cn3[C@H](CNS(C)(=O)=O)C2)c1 ZINC000247535077 209027401 /nfs/dbraw/zinc/02/74/01/209027401.db2.gz QFKUVSPJDZVBQY-OAHLLOKOSA-N 1 2 378.454 0.567 40 0 GCABLO O=C(N[C@@H]1C[C@@H](Oc2ccccc2)[C@H](O)[C@H]1[NH+]1CCOCC1)C1CCOCC1 ZINC000257219406 209058512 /nfs/dbraw/zinc/05/85/12/209058512.db2.gz DGRALNZNNAXXEV-ZRNYENFQSA-N 1 2 390.480 0.811 40 0 GCABLO Cc1cn([C@H]2CN(C(=O)c3cccc(Cn4cc[nH+]c4)c3)C[C@@H]2O)c(=O)[nH]c1=O ZINC000257266444 209063649 /nfs/dbraw/zinc/06/36/49/209063649.db2.gz MDAQMVSCGGAIMB-IRXDYDNUSA-N 1 2 395.419 0.560 40 0 GCABLO O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)NCC[NH+]1CCOCC1 ZINC000016428886 221361545 /nfs/dbraw/zinc/36/15/45/221361545.db2.gz YKFOGVQQMFJDMZ-UHFFFAOYSA-N 1 2 397.497 0.298 40 0 GCABLO CC[N@@H+]1CCN(c2ccc(C)nc2)C(=O)C12CCN(C(=O)CNC(C)=O)CC2 ZINC000096230366 136185283 /nfs/dbraw/zinc/18/52/83/136185283.db2.gz XSIUSGWZLMBHEG-UHFFFAOYSA-N 1 2 387.484 0.556 40 0 GCABLO CC[N@H+]1CCN(c2ccc(C)nc2)C(=O)C12CCN(C(=O)CNC(C)=O)CC2 ZINC000096230366 136185284 /nfs/dbraw/zinc/18/52/84/136185284.db2.gz XSIUSGWZLMBHEG-UHFFFAOYSA-N 1 2 387.484 0.556 40 0 GCABLO C[C@@H](Oc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1)C(=O)N1CCOCC1 ZINC000408613146 533939167 /nfs/dbraw/zinc/93/91/67/533939167.db2.gz ZZAXGCDOIVPYEP-OAHLLOKOSA-N 1 2 397.497 0.249 40 0 GCABLO CC(C)(C)NS(=O)(=O)c1ccc(OCC(=O)NCC[NH+]2CCOCC2)cc1 ZINC000408590509 526333550 /nfs/dbraw/zinc/33/35/50/526333550.db2.gz HQFZJFWQNQSQJP-UHFFFAOYSA-N 1 2 399.513 0.591 40 0 GCABLO CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000408601384 528585374 /nfs/dbraw/zinc/58/53/74/528585374.db2.gz GFUHPWWKJFQMOV-CQSZACIVSA-N 1 2 385.486 0.201 40 0 GCABLO O=C(c1cccnc1)N1CC2(C1)CN(Cc1cccnc1)C[C@@H]1C[C@@H](O)C[N@H+]12 ZINC000514288458 560035085 /nfs/dbraw/zinc/03/50/85/560035085.db2.gz AIHNUGGQLGXWJE-RBUKOAKNSA-N 1 2 379.464 0.622 40 0 biogenic,in-vitro GCABLO O=C(c1cccnc1)N1CC2(C1)CN(Cc1cccnc1)C[C@@H]1C[C@@H](O)C[N@@H+]12 ZINC000514288458 560035087 /nfs/dbraw/zinc/03/50/87/560035087.db2.gz AIHNUGGQLGXWJE-RBUKOAKNSA-N 1 2 379.464 0.622 40 0 biogenic,in-vitro GCABLO O=C(c1cccnc1)N1CC2(C1)C[N@@H+](Cc1cccnc1)C[C@@H]1C[C@@H](O)CN12 ZINC000514288458 560035089 /nfs/dbraw/zinc/03/50/89/560035089.db2.gz AIHNUGGQLGXWJE-RBUKOAKNSA-N 1 2 379.464 0.622 40 0 biogenic,in-vitro GCABLO O=C(c1cccnc1)N1CC2(C1)C[N@H+](Cc1cccnc1)C[C@@H]1C[C@@H](O)CN12 ZINC000514288458 560035090 /nfs/dbraw/zinc/03/50/90/560035090.db2.gz AIHNUGGQLGXWJE-RBUKOAKNSA-N 1 2 379.464 0.622 40 0 biogenic,in-vitro GCABLO CCCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(C[NH+](Cc3ccc(OC)cc3)C2)C1=O ZINC000225380092 560044148 /nfs/dbraw/zinc/04/41/48/560044148.db2.gz WDDALOGIJRPOCZ-AEFFLSMTSA-N 1 2 387.480 0.854 40 0 biogenic,in-vitro GCABLO O=C1[C@@H]2C[C@@H](O)CN2C2(C[NH+](Cc3cccnc3)C2)C(=O)N1Cc1cccnc1 ZINC000225382647 560044154 /nfs/dbraw/zinc/04/41/54/560044154.db2.gz FMKMOQDLKGLPQW-MSOLQXFVSA-N 1 2 393.447 0.035 40 0 biogenic,in-vitro GCABLO O=C(NCC[NH+]1CCOCC1)C1=NO[C@@]2(CCN(Cc3nccs3)C2)C1 ZINC000096225688 570220406 /nfs/dbraw/zinc/22/04/06/570220406.db2.gz IMDGXVHKOFBLBX-KRWDZBQOSA-N 1 2 379.486 0.312 40 0 GCABLO CC(=O)N1C[C@@H]([NH2+][C@@H](Cc2c[nH+]c[nH]2)C(=O)[O-])C(c2ccc(N(C)C)cc2)=N1 ZINC000005631792 570272206 /nfs/dbraw/zinc/27/22/06/570272206.db2.gz JWWXOYVUAOFRDC-DLBZAZTESA-N 1 2 384.440 0.696 40 0 GCABLO CC(=O)N1C[C@@H]([NH2+][C@@H](Cc2c[nH]c[nH+]2)C(=O)[O-])C(c2ccc(N(C)C)cc2)=N1 ZINC000005631792 570272208 /nfs/dbraw/zinc/27/22/08/570272208.db2.gz JWWXOYVUAOFRDC-DLBZAZTESA-N 1 2 384.440 0.696 40 0 GCABLO CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)N1CC[NH+](C)CC1 ZINC000022252895 570310888 /nfs/dbraw/zinc/31/08/88/570310888.db2.gz IKGCUUXTNMXVNO-UHFFFAOYSA-N 1 2 385.486 0.877 40 0 GCABLO CCOc1cccc(N(CC(=O)NCC[NH+]2CCOCC2)S(C)(=O)=O)c1 ZINC000219143839 570348153 /nfs/dbraw/zinc/34/81/53/570348153.db2.gz HFNBCQUUOIJJAG-UHFFFAOYSA-N 1 2 385.486 0.300 40 0 GCABLO COc1cccc(C(=O)N2C[C@@H]3COCCN3C3(CN(Cc4c[nH+]c[nH]4)C3)C2)c1 ZINC000604382257 570353427 /nfs/dbraw/zinc/35/34/27/570353427.db2.gz LZPAUCFWMIRKFA-GOSISDBHSA-N 1 2 397.479 0.830 40 0 biogenic,in-vitro GCABLO COc1cccc(C(=O)N2C[C@@H]3COCCN3C3(CN(Cc4c[nH]c[nH+]4)C3)C2)c1 ZINC000604382257 570353432 /nfs/dbraw/zinc/35/34/32/570353432.db2.gz LZPAUCFWMIRKFA-GOSISDBHSA-N 1 2 397.479 0.830 40 0 biogenic,in-vitro GCABLO CC[C@@H](C(=O)NCC[NH+]1CCOCC1)N(c1cccc(OC)c1)S(C)(=O)=O ZINC000220624406 570389548 /nfs/dbraw/zinc/38/95/48/570389548.db2.gz HPKIFGZKQKIMDI-KRWDZBQOSA-N 1 2 399.513 0.688 40 0 GCABLO CC[C@@H](C(=O)NCC[NH+]1CCOCC1)N(c1ccc(OC)cc1)S(C)(=O)=O ZINC000220650820 570390436 /nfs/dbraw/zinc/39/04/36/570390436.db2.gz RQSIMPQKGTYDJJ-KRWDZBQOSA-N 1 2 399.513 0.688 40 0 GCABLO Cn1ncnc1[C@@H]1C2=c3c(cc(F)cc3=[NH+][C@H]1c1ccc(F)cc1)C(=O)NN2 ZINC000138126802 570476601 /nfs/dbraw/zinc/47/66/01/570476601.db2.gz IUEWAGVJRJORLA-HOTGVXAUSA-N 1 2 380.358 0.608 40 0 in-vitro GCABLO CS(=O)(=O)N[C@@H]1C[N@H+](Cc2ccc(OCCn3cccn3)cc2)C[C@H]1O ZINC000257308022 570489395 /nfs/dbraw/zinc/48/93/95/570489395.db2.gz TVCSZXDGRQZUCI-IAGOWNOFSA-N 1 2 380.470 0.056 40 0 GCABLO CS(=O)(=O)N[C@@H]1C[N@@H+](Cc2ccc(OCCn3cccn3)cc2)C[C@H]1O ZINC000257308022 570489400 /nfs/dbraw/zinc/48/94/00/570489400.db2.gz TVCSZXDGRQZUCI-IAGOWNOFSA-N 1 2 380.470 0.056 40 0 GCABLO CC1=NN(C)[C@H]2C(N3CCN(CC(=O)Nc4ccc(F)cc4)CC3)=[NH+]C=N[C@@H]12 ZINC000222252143 570741923 /nfs/dbraw/zinc/74/19/23/570741923.db2.gz LAKVTKCYGVWWTR-ZWKOTPCHSA-N 1 2 385.447 0.881 40 0 GCABLO COc1ccc(C(=O)N2CC[N@H+](C(C)C)[C@H](C(N)=O)C2)cc1Cn1cccn1 ZINC000257279436 570775000 /nfs/dbraw/zinc/77/50/00/570775000.db2.gz OGQNKUHLJZWTPZ-KRWDZBQOSA-N 1 2 385.468 0.960 40 0 GCABLO COc1ccc(C(=O)N2CC[N@@H+](C(C)C)[C@H](C(N)=O)C2)cc1Cn1cccn1 ZINC000257279436 570775004 /nfs/dbraw/zinc/77/50/04/570775004.db2.gz OGQNKUHLJZWTPZ-KRWDZBQOSA-N 1 2 385.468 0.960 40 0 GCABLO Cn1ccc(NC(=O)C[NH+]2CCC([C@@H]3NC(=O)N[C@H]4OCCC[C@H]43)CC2)n1 ZINC000257310993 570779869 /nfs/dbraw/zinc/77/98/69/570779869.db2.gz UHLUAJBGLATMPE-JQFCIGGWSA-N 1 2 376.461 0.505 40 0 GCABLO Cc1nc2cc(C(=O)N(C)[C@@H]3CCC[C@@H]([N@@H+]4CCNC(=O)C4)[C@@H]3O)ccc2[nH]1 ZINC000257338019 570784165 /nfs/dbraw/zinc/78/41/65/570784165.db2.gz YVMBHYHVSRSUPM-ZHALLVOQSA-N 1 2 385.468 0.657 40 0 GCABLO Cc1nc2cc(C(=O)N(C)[C@@H]3CCC[C@@H]([N@H+]4CCNC(=O)C4)[C@@H]3O)ccc2[nH]1 ZINC000257338019 570784168 /nfs/dbraw/zinc/78/41/68/570784168.db2.gz YVMBHYHVSRSUPM-ZHALLVOQSA-N 1 2 385.468 0.657 40 0 GCABLO COCCN1CC[C@@]2(CN(C(=O)c3ccn(C)n3)C[C@@H]2c2cn(C)c[nH+]2)C1=O ZINC000306139671 570944249 /nfs/dbraw/zinc/94/42/49/570944249.db2.gz TXCRFROJBGWYEL-KUHUBIRLSA-N 1 2 386.456 0.258 40 0 GCABLO Cn1c2ccc(S(=O)(=O)N3CCC[C@@H](C[NH+]4CCOCC4)C3)cc2oc1=O ZINC000019289844 570971416 /nfs/dbraw/zinc/97/14/16/570971416.db2.gz YYESRFIFCKZTRW-AWEZNQCLSA-N 1 2 395.481 0.864 40 0 GCABLO COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCC[NH+]2CCOCC2)cc1C ZINC000408592366 231070884 /nfs/dbraw/zinc/07/08/84/231070884.db2.gz LHOGFUSHECOPAI-AWEZNQCLSA-N 1 2 385.486 0.119 40 0 GCABLO Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)NCC[NH+]1CCOCC1 ZINC000408597727 231074456 /nfs/dbraw/zinc/07/44/56/231074456.db2.gz XOPKJCRTFUIGPH-UHFFFAOYSA-N 1 2 399.513 0.509 40 0 GCABLO O=S1(=O)C[C@@H]2[NH2+][C@@H]3CS(=O)(=O)C[C@@H]3N(Cc3ccccc3Cl)[C@H]2C1 ZINC000575421547 530688253 /nfs/dbraw/zinc/68/82/53/530688253.db2.gz IYSTZUSYCFDMRV-XGUBFFRZSA-N 1 2 390.914 0.076 40 0 GCABLO COCCN1CC[C@@]2(CN(C(=O)c3ccnn3C)C[C@@H]2c2cn(C)c[nH+]2)C1=O ZINC000306141037 209106520 /nfs/dbraw/zinc/10/65/20/209106520.db2.gz VJNRHNGWHLYVKE-KUHUBIRLSA-N 1 2 386.456 0.258 40 0 GCABLO CC(C)c1cc(C(=O)N[C@H](C)C[NH+]2CCOCC2)c2c(=O)[nH]c(=O)n(C)c2n1 ZINC000019714546 207152271 /nfs/dbraw/zinc/15/22/71/207152271.db2.gz QQWHXZYCRZUPDW-GFCCVEGCSA-N 1 2 389.456 0.196 40 0 GCABLO CCS(=O)(=O)N1c2ccc(C(=O)NCC[NH+]3CCOCC3)cc2C[C@H]1C ZINC000020449286 207193865 /nfs/dbraw/zinc/19/38/65/207193865.db2.gz RNPLBKHGFNGKIG-CQSZACIVSA-N 1 2 381.498 0.849 40 0 GCABLO Nc1nc(N2CCOCC2)[nH+]c2c1[C@@H](C(=O)NCCc1ccccc1)CC(=O)N2 ZINC000020635719 207209169 /nfs/dbraw/zinc/20/91/69/207209169.db2.gz VXRPDWJUZVWCTN-AWEZNQCLSA-N 1 2 396.451 0.680 40 0 GCABLO Cn1c(=O)cc(N(CC[NH+]2CCOCC2)C(=O)/C=C/c2ccccc2)n(C)c1=O ZINC000031769185 207384027 /nfs/dbraw/zinc/38/40/27/207384027.db2.gz LXKAMCFFSQYYSD-CMDGGOBGSA-N 1 2 398.463 0.463 40 0 GCABLO CCOC(=O)C[NH+]1CCC2(CC1)O[C@@H](C(=O)NCC1CC1)Cn1ccnc12 ZINC000096080139 208261563 /nfs/dbraw/zinc/26/15/63/208261563.db2.gz BJSFAORAFNXRQY-OAHLLOKOSA-N 1 2 376.457 0.662 40 0 GCABLO O=c1c(=O)n2c(nn1CC1CC1)CO[C@@]1(CC[N@H+](Cc3nccs3)C1)C2 ZINC000306134241 209101656 /nfs/dbraw/zinc/10/16/56/209101656.db2.gz NGWGUTBFMSGZIL-QGZVFWFLSA-N 1 2 375.454 0.446 40 0 GCABLO O=c1c(=O)n2c(nn1CC1CC1)CO[C@@]1(CC[N@@H+](Cc3nccs3)C1)C2 ZINC000306134241 209101662 /nfs/dbraw/zinc/10/16/62/209101662.db2.gz NGWGUTBFMSGZIL-QGZVFWFLSA-N 1 2 375.454 0.446 40 0 GCABLO CSc1[nH+]cnc2c1c(Br)cn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000004995507 220806918 /nfs/dbraw/zinc/80/69/18/220806918.db2.gz IRFZERSLBNKSOA-YLJFRXORSA-N 1 2 376.232 0.527 40 0 GCABLO COc1cccc(CC(=O)N2Cc3c[nH+]cn3[C@@H](CNS(C)(=O)=O)C2)c1 ZINC000247535061 209027348 /nfs/dbraw/zinc/02/73/48/209027348.db2.gz QFKUVSPJDZVBQY-HNNXBMFYSA-N 1 2 378.454 0.567 40 0 GCABLO COCCNC(=O)[C@H]1COC2(CN(c3ncc(F)cn3)C2)C[N@@H+]1CC1CC1 ZINC000247818457 209027748 /nfs/dbraw/zinc/02/77/48/209027748.db2.gz CFMNQFRPJBVOEN-OAHLLOKOSA-N 1 2 379.436 0.048 40 0 GCABLO COCCNC(=O)[C@H]1COC2(CN(c3ncc(F)cn3)C2)C[N@H+]1CC1CC1 ZINC000247818457 209027752 /nfs/dbraw/zinc/02/77/52/209027752.db2.gz CFMNQFRPJBVOEN-OAHLLOKOSA-N 1 2 379.436 0.048 40 0 GCABLO Cc1[nH+]c2ccccc2n1CC(=O)N1C[C@@H](O)[C@H](n2cnc3c2ncnc3N)C1 ZINC000257219502 209057689 /nfs/dbraw/zinc/05/76/89/209057689.db2.gz DHACPYAIYXFZBO-HUUCEWRRSA-N 1 2 392.423 0.511 40 0 GCABLO Cc1cc(C(=O)N[C@@H]2[C@@H](c3ccc(N4CCOCC4)[nH+]c3)C[C@@H](O)[C@H]2O)no1 ZINC000072321833 136168226 /nfs/dbraw/zinc/16/82/26/136168226.db2.gz HTTGAAHTHMGBRN-MOIQIXESSA-N 1 2 388.424 0.222 40 0 biogenic,in-vitro GCABLO Cc1cnc(C(=O)N2CCc3[nH+]c(N4CCOCC4)nc(N(C)C)c3C2)cn1 ZINC000096254014 136185940 /nfs/dbraw/zinc/18/59/40/136185940.db2.gz UZOQQBNPUYLKMT-UHFFFAOYSA-N 1 2 383.456 0.676 40 0 GCABLO CCOC(=O)COc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1 ZINC000408590376 528847130 /nfs/dbraw/zinc/84/71/30/528847130.db2.gz GMAMUHBYODUNHL-UHFFFAOYSA-N 1 2 386.470 0.629 40 0 GCABLO O=C(c1cccnc1)N1CC2(C1)CN(C(=O)c1ccccc1)C[C@H]1C[C@@H](O)C[N@H+]12 ZINC000514290414 560029663 /nfs/dbraw/zinc/02/96/63/560029663.db2.gz YOKAONLISTXYRN-RTBURBONSA-N 1 2 392.459 0.867 40 0 biogenic,in-vitro GCABLO O=C(c1cccnc1)N1CC2(C1)CN(C(=O)c1ccccc1)C[C@H]1C[C@@H](O)C[N@@H+]12 ZINC000514290414 560029664 /nfs/dbraw/zinc/02/96/64/560029664.db2.gz YOKAONLISTXYRN-RTBURBONSA-N 1 2 392.459 0.867 40 0 biogenic,in-vitro GCABLO CCCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(C[NH+](Cc3ccc(F)cc3)C2)C1=O ZINC000225380361 560044128 /nfs/dbraw/zinc/04/41/28/560044128.db2.gz FDCIPLHJWBPYED-SJORKVTESA-N 1 2 375.444 0.984 40 0 biogenic,in-vitro GCABLO CC(=O)N1CC2(CCN(C(=O)/C=C/C[NH+]3CCOCC3)CC2)C[C@@H](O)C1(C)C ZINC000585291696 570260316 /nfs/dbraw/zinc/26/03/16/570260316.db2.gz RVAJZGVXMUWBPB-SHCNBLLESA-N 1 2 393.528 0.875 40 0 GCABLO O=C(CC(=O)N1CCN(c2cccc[nH+]2)CC1)N1CCN(c2ccccn2)CC1 ZINC000001568365 570265024 /nfs/dbraw/zinc/26/50/24/570265024.db2.gz XJJXTJHHITWGDG-UHFFFAOYSA-N 1 2 394.479 0.864 40 0 GCABLO COc1ccccc1NC(=O)[C@H]1CC(=O)Nc2[nH+]c(N3CCOCC3)nc(N)c21 ZINC000020800032 570281046 /nfs/dbraw/zinc/28/10/46/570281046.db2.gz JECFVACQKRBTQM-NSHDSACASA-N 1 2 398.423 0.969 40 0 GCABLO COc1ccc(N([C@@H](C)C(=O)NCC[NH+]2CCOCC2)S(C)(=O)=O)cc1 ZINC000408617794 570364846 /nfs/dbraw/zinc/36/48/46/570364846.db2.gz JTUZWBWCHSODPU-AWEZNQCLSA-N 1 2 385.486 0.298 40 0 GCABLO CC[C@H](C(=O)NCC[NH+]1CCOCC1)N(c1ccc(OC)cc1)S(C)(=O)=O ZINC000220650887 570390406 /nfs/dbraw/zinc/39/04/06/570390406.db2.gz RQSIMPQKGTYDJJ-QGZVFWFLSA-N 1 2 399.513 0.688 40 0 GCABLO O=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]1CCC[NH2+]1 ZINC000004899793 570416401 /nfs/dbraw/zinc/41/64/01/570416401.db2.gz XQHGISDMVBTGAL-ULQDDVLXSA-N 1 2 399.451 0.001 40 0 GCABLO O=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]1CCC[NH2+]1 ZINC000004899793 570416403 /nfs/dbraw/zinc/41/64/03/570416403.db2.gz XQHGISDMVBTGAL-ULQDDVLXSA-N 1 2 399.451 0.001 40 0 GCABLO Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000028209679 570531775 /nfs/dbraw/zinc/53/17/75/570531775.db2.gz SYLPMDSOAYIIHC-INIZCTEOSA-N 1 2 395.481 0.123 40 0 GCABLO Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000028209677 570531901 /nfs/dbraw/zinc/53/19/01/570531901.db2.gz SYLPMDSOAYIIHC-MRXNPFEDSA-N 1 2 395.481 0.123 40 0 GCABLO COCC(=O)NC1CC[NH+](Cc2nnnn2Cc2ccc3c(c2)OCO3)CC1 ZINC000004910316 570648402 /nfs/dbraw/zinc/64/84/02/570648402.db2.gz VPSRGUXYZZVWDS-UHFFFAOYSA-N 1 2 388.428 0.177 40 0 GCABLO CCc1nc2ccccc2n1CC(=O)N[C@@H]1CCC[C@@H]([N@@H+]2CCNC(=O)C2)[C@@H]1O ZINC000257232707 570765397 /nfs/dbraw/zinc/76/53/97/570765397.db2.gz GMARGJNBQUMKOY-QLVMHMETSA-N 1 2 399.495 0.429 40 0 GCABLO CCc1nc2ccccc2n1CC(=O)N[C@@H]1CCC[C@@H]([N@H+]2CCNC(=O)C2)[C@@H]1O ZINC000257232707 570765401 /nfs/dbraw/zinc/76/54/01/570765401.db2.gz GMARGJNBQUMKOY-QLVMHMETSA-N 1 2 399.495 0.429 40 0 GCABLO Cn1nccc1C(=O)N[C@@H]1C[C@@H](Oc2ccccc2)[C@H](O)[C@H]1[NH+]1CCOCC1 ZINC000257296174 570777347 /nfs/dbraw/zinc/77/73/47/570777347.db2.gz RBNUJUSNUFGGKM-YSHGAJCASA-N 1 2 386.452 0.432 40 0 GCABLO Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCC[NH+]3CCOCC3)C2)cc1 ZINC000052410672 570915643 /nfs/dbraw/zinc/91/56/43/570915643.db2.gz XCLTYAXELAKDOB-QGZVFWFLSA-N 1 2 395.525 0.844 40 0 GCABLO CC(C)N1[C@@H]2C[N@H+](Cc3cnn(C)c3)C[C@@H]2N(C)c2ncccc2S1(=O)=O ZINC000306135380 570942231 /nfs/dbraw/zinc/94/22/31/570942231.db2.gz OPJHQJLESGUQBX-JKSUJKDBSA-N 1 2 390.513 0.917 40 0 GCABLO CC(C)N1[C@@H]2C[N@@H+](Cc3cnn(C)c3)C[C@@H]2N(C)c2ncccc2S1(=O)=O ZINC000306135380 570942232 /nfs/dbraw/zinc/94/22/32/570942232.db2.gz OPJHQJLESGUQBX-JKSUJKDBSA-N 1 2 390.513 0.917 40 0 GCABLO Cn1c(=O)cc(C(=O)Nc2cccc(OCC[NH+]3CCOCC3)c2)n(C)c1=O ZINC000019288715 570971049 /nfs/dbraw/zinc/97/10/49/570971049.db2.gz ZCTIVIDYFBHFTM-UHFFFAOYSA-N 1 2 388.424 0.047 40 0 GCABLO O=S1(=O)C[C@@H]2[NH2+][C@@H]3CS(=O)(=O)C[C@H]3N(Cc3cccc(Cl)c3)[C@H]2C1 ZINC000575423130 530688834 /nfs/dbraw/zinc/68/88/34/530688834.db2.gz OKKXYBLYIOKFOT-NMWPEEMBSA-N 1 2 390.914 0.076 40 0 GCABLO COCCN1CC[C@@]2(CN(C(=O)c3ccn(C)n3)C[C@H]2c2cn(C)c[nH+]2)C1=O ZINC000306139672 209105903 /nfs/dbraw/zinc/10/59/03/209105903.db2.gz TXCRFROJBGWYEL-LIRRHRJNSA-N 1 2 386.456 0.258 40 0 GCABLO CN(C)c1cc(N2CC3(C2)OCC[C@H]3COCC(=O)N2CCCC2)nc[nH+]1 ZINC000248069222 209029143 /nfs/dbraw/zinc/02/91/43/209029143.db2.gz AKZGKWNIBHUXOV-HNNXBMFYSA-N 1 2 375.473 0.777 40 0 GCABLO CN(C)c1cc(N2CC3(C2)OCC[C@H]3COCC(=O)N2CCCC2)[nH+]cn1 ZINC000248069222 209029148 /nfs/dbraw/zinc/02/91/48/209029148.db2.gz AKZGKWNIBHUXOV-HNNXBMFYSA-N 1 2 375.473 0.777 40 0 GCABLO CNC(=O)[C@H]1CN(C(=O)Cn2nc(C(F)(F)F)cc2C)CC[N@@H+]1C(C)C ZINC000257199860 209053119 /nfs/dbraw/zinc/05/31/19/209053119.db2.gz ABBPLIMIDYXVFS-GFCCVEGCSA-N 1 2 375.395 0.878 40 0 GCABLO CNC(=O)[C@H]1CN(C(=O)Cn2nc(C(F)(F)F)cc2C)CC[N@H+]1C(C)C ZINC000257199860 209053124 /nfs/dbraw/zinc/05/31/24/209053124.db2.gz ABBPLIMIDYXVFS-GFCCVEGCSA-N 1 2 375.395 0.878 40 0 GCABLO Cc1ccc(F)cc1NC(=O)C[N@@H+]1CC[C@@]2(CCCN2S(C)(=O)=O)[C@@H](O)C1 ZINC000257289159 209068251 /nfs/dbraw/zinc/06/82/51/209068251.db2.gz PXGGUEBMOKSFKN-WMZOPIPTSA-N 1 2 399.488 0.933 40 0 GCABLO Cc1ccc(F)cc1NC(=O)C[N@H+]1CC[C@@]2(CCCN2S(C)(=O)=O)[C@@H](O)C1 ZINC000257289159 209068254 /nfs/dbraw/zinc/06/82/54/209068254.db2.gz PXGGUEBMOKSFKN-WMZOPIPTSA-N 1 2 399.488 0.933 40 0 GCABLO COc1ccc(C)cc1S(=O)(=O)N[C@@H](C)C(=O)NCC[NH+]1CCOCC1 ZINC000408588713 533406078 /nfs/dbraw/zinc/40/60/78/533406078.db2.gz DROZNYXENSABFO-AWEZNQCLSA-N 1 2 385.486 0.119 40 0 GCABLO CC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1ccc(-n2cc[nH+]c2)cc1 ZINC000004147835 560197206 /nfs/dbraw/zinc/19/72/06/560197206.db2.gz OQUMIALTZOFJNH-MWDXBVQZSA-N 1 2 397.395 0.495 40 0 biogenic,in-vitro GCABLO CN(C)S(=O)(=O)N1CCC2(CC1)C(=O)N(C)CC[N@H+]2Cc1ccccc1 ZINC000096230330 570221699 /nfs/dbraw/zinc/22/16/99/570221699.db2.gz WQMWCEWWQHJTAS-UHFFFAOYSA-N 1 2 380.514 0.602 40 0 GCABLO CN(C)S(=O)(=O)N1CCC2(CC1)C(=O)N(C)CC[N@@H+]2Cc1ccccc1 ZINC000096230330 570221701 /nfs/dbraw/zinc/22/17/01/570221701.db2.gz WQMWCEWWQHJTAS-UHFFFAOYSA-N 1 2 380.514 0.602 40 0 GCABLO CO[C@@H]1CCN(C(=O)/C=C/C[NH+]2CCOCC2)C[C@H]1CC(=O)N1CCCC1 ZINC000585292029 570261156 /nfs/dbraw/zinc/26/11/56/570261156.db2.gz VRVPKGIIPNQSPL-UBZMYNMCSA-N 1 2 379.501 0.751 40 0 GCABLO C[NH+]1CCN(N2CN(CCN3CCOCC3)Cn3c4ccccc4nc32)CC1 ZINC000020637223 570273850 /nfs/dbraw/zinc/27/38/50/570273850.db2.gz DCRHSCQALMWGTO-UHFFFAOYSA-N 1 2 385.516 0.568 40 0 GCABLO CCN(c1ccc(OCC(=O)NCC[NH+]2CCOCC2)cc1)S(C)(=O)=O ZINC000023227881 570350910 /nfs/dbraw/zinc/35/09/10/570350910.db2.gz QPOQIVCHUHRGND-UHFFFAOYSA-N 1 2 385.486 0.300 40 0 GCABLO C[C@@H]1C[C@@H]1C(=O)N1CC2(C1)C[N@H+](CC1CC1)[C@H](C(=O)N1CCCCO1)CO2 ZINC000575406558 570522315 /nfs/dbraw/zinc/52/23/15/570522315.db2.gz YAEROBXTXDGXNP-PVAVHDDUSA-N 1 2 377.485 0.888 40 0 GCABLO C[C@@H]1C[C@@H]1C(=O)N1CC2(C1)C[N@@H+](CC1CC1)[C@H](C(=O)N1CCCCO1)CO2 ZINC000575406558 570522320 /nfs/dbraw/zinc/52/23/20/570522320.db2.gz YAEROBXTXDGXNP-PVAVHDDUSA-N 1 2 377.485 0.888 40 0 GCABLO CNC(=O)[C@H]1COC2(CN(C(=O)[C@H]3Cc4ccccc4O3)C2)C[N@@H+]1CC1CC1 ZINC000575406232 570522412 /nfs/dbraw/zinc/52/24/12/570522412.db2.gz WEGJWUHKWSKWMX-SJLPKXTDSA-N 1 2 385.464 0.428 40 0 GCABLO CNC(=O)[C@H]1COC2(CN(C(=O)[C@H]3Cc4ccccc4O3)C2)C[N@H+]1CC1CC1 ZINC000575406232 570522415 /nfs/dbraw/zinc/52/24/15/570522415.db2.gz WEGJWUHKWSKWMX-SJLPKXTDSA-N 1 2 385.464 0.428 40 0 GCABLO Cc1ccc(S(=O)(=O)N2CCC[C@@H]2NC(=O)NCC[NH+]2CCOCC2)cc1 ZINC000036625105 570566139 /nfs/dbraw/zinc/56/61/39/570566139.db2.gz SBKMEUWPSCBVMW-QGZVFWFLSA-N 1 2 396.513 0.737 40 0 GCABLO CCOC(=O)C1=C(O)NC(N2CCN(C=O)CC2)=[NH+][C@H]1c1ccccc1OC ZINC000010157518 570566414 /nfs/dbraw/zinc/56/64/14/570566414.db2.gz PPHVVEQAOZKDNK-HOTGVXAUSA-N 1 2 388.424 0.175 40 0 GCABLO COC(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1cn(CC(=O)NC2CC2)c2ccccc12 ZINC000036741500 570569523 /nfs/dbraw/zinc/56/95/23/570569523.db2.gz NMYZERDHMUHLMQ-GOSISDBHSA-N 1 2 398.463 0.783 40 0 GCABLO COC(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1cn(CC(=O)NC2CC2)c2ccccc12 ZINC000036741500 570569525 /nfs/dbraw/zinc/56/95/25/570569525.db2.gz NMYZERDHMUHLMQ-GOSISDBHSA-N 1 2 398.463 0.783 40 0 GCABLO CNC(=O)[C@@H]1CN(C(=O)Cn2nc(C)nc2C)CC[N@@H+]1CCc1ccccc1 ZINC000257249509 570770014 /nfs/dbraw/zinc/77/00/14/570770014.db2.gz JIRSLUJOFQIVPQ-SFHVURJKSA-N 1 2 384.484 0.396 40 0 GCABLO CNC(=O)[C@@H]1CN(C(=O)Cn2nc(C)nc2C)CC[N@H+]1CCc1ccccc1 ZINC000257249509 570770017 /nfs/dbraw/zinc/77/00/17/570770017.db2.gz JIRSLUJOFQIVPQ-SFHVURJKSA-N 1 2 384.484 0.396 40 0 GCABLO [NH3+][C@H](CCC(=O)NCC1(O)CCN(c2cc[nH+]c3ccncc32)CC1)C(=O)[O-] ZINC000257262239 570771895 /nfs/dbraw/zinc/77/18/95/570771895.db2.gz LKRNWACIGPTMEY-CQSZACIVSA-N 1 2 387.440 0.269 40 0 GCABLO Cc1nc2ccccc2n1CC(=O)N(C)[C@@H]1CC[C@@H]([N@@H+]2CCNC(=O)C2)[C@@H]1O ZINC000257342354 570784622 /nfs/dbraw/zinc/78/46/22/570784622.db2.gz ZOGLCPNTDOOSAU-MBOZVWFJSA-N 1 2 385.468 0.127 40 0 GCABLO Cc1nc2ccccc2n1CC(=O)N(C)[C@@H]1CC[C@@H]([N@H+]2CCNC(=O)C2)[C@@H]1O ZINC000257342354 570784625 /nfs/dbraw/zinc/78/46/25/570784625.db2.gz ZOGLCPNTDOOSAU-MBOZVWFJSA-N 1 2 385.468 0.127 40 0 GCABLO CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)NCC[NH+]2CCOCC2)cc1 ZINC000408589886 529375108 /nfs/dbraw/zinc/37/51/08/529375108.db2.gz GHTFSRNILODPHG-OAHLLOKOSA-N 1 2 399.513 0.591 40 0 GCABLO O=S1(=O)C[C@H]2[C@@H](C1)[NH2+][C@H]1CS(=O)(=O)C[C@H]1N2Cc1ccccc1Cl ZINC000575421543 530688816 /nfs/dbraw/zinc/68/88/16/530688816.db2.gz IYSTZUSYCFDMRV-PYHGIMPFSA-N 1 2 390.914 0.076 40 0 GCABLO CSc1[nH+]cnc2c1c(Br)cn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000001704313 212254292 /nfs/dbraw/zinc/25/42/92/212254292.db2.gz IRFZERSLBNKSOA-CIPNSKCISA-N 1 2 376.232 0.527 40 0 GCABLO [NH3+][C@@H](CCC(=O)NCC1(O)CCN(c2cc[nH+]c3ccncc32)CC1)C(=O)[O-] ZINC000257262238 209061029 /nfs/dbraw/zinc/06/10/29/209061029.db2.gz LKRNWACIGPTMEY-AWEZNQCLSA-N 1 2 387.440 0.269 40 0 GCABLO CC(=O)N1CCN(c2ccc3ccc(C(=O)NCC[NH+]4CCOCC4)cn32)CC1 ZINC000096155962 222393939 /nfs/dbraw/zinc/39/39/39/222393939.db2.gz KIUWNXABCSPGPP-UHFFFAOYSA-N 1 2 399.495 0.670 40 0 GCABLO CCNS(=O)(=O)c1cc(C(=O)NCC[NH+]2CCOCC2)ccc1OCC ZINC000408701325 528375637 /nfs/dbraw/zinc/37/56/37/528375637.db2.gz WGRWWRFPGHHEEM-UHFFFAOYSA-N 1 2 385.486 0.446 40 0 GCABLO O=C(c1cccnc1)N1CC2(C1)CN(Cc1cccnc1)C[C@H]1C[C@@H](O)C[N@H+]12 ZINC000514288459 560035094 /nfs/dbraw/zinc/03/50/94/560035094.db2.gz AIHNUGGQLGXWJE-RTBURBONSA-N 1 2 379.464 0.622 40 0 biogenic,in-vitro GCABLO O=C(c1cccnc1)N1CC2(C1)CN(Cc1cccnc1)C[C@H]1C[C@@H](O)C[N@@H+]12 ZINC000514288459 560035095 /nfs/dbraw/zinc/03/50/95/560035095.db2.gz AIHNUGGQLGXWJE-RTBURBONSA-N 1 2 379.464 0.622 40 0 biogenic,in-vitro GCABLO O=C(c1cccnc1)N1CC2(C1)C[N@@H+](Cc1cccnc1)C[C@H]1C[C@@H](O)CN12 ZINC000514288459 560035097 /nfs/dbraw/zinc/03/50/97/560035097.db2.gz AIHNUGGQLGXWJE-RTBURBONSA-N 1 2 379.464 0.622 40 0 biogenic,in-vitro GCABLO O=C(c1cccnc1)N1CC2(C1)C[N@H+](Cc1cccnc1)C[C@H]1C[C@@H](O)CN12 ZINC000514288459 560035099 /nfs/dbraw/zinc/03/50/99/560035099.db2.gz AIHNUGGQLGXWJE-RTBURBONSA-N 1 2 379.464 0.622 40 0 biogenic,in-vitro GCABLO CCCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(C[NH+](Cc3cccc(F)c3)C2)C1=O ZINC000225384619 560043958 /nfs/dbraw/zinc/04/39/58/560043958.db2.gz NUUOLKSFVCHVHL-SJORKVTESA-N 1 2 375.444 0.984 40 0 biogenic,in-vitro GCABLO CCCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(C[NH+](Cc3cccc(OC)c3)C2)C1=O ZINC000225384776 560043979 /nfs/dbraw/zinc/04/39/79/560043979.db2.gz VXSZLKSCQPFQRS-AEFFLSMTSA-N 1 2 387.480 0.854 40 0 biogenic,in-vitro GCABLO Cn1cc[nH+]c1CN1C[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2C1=O ZINC000096269103 560054119 /nfs/dbraw/zinc/05/41/19/560054119.db2.gz BYMPINUZZJTZDD-AWEZNQCLSA-N 1 2 375.454 0.731 40 0 biogenic,in-vitro GCABLO CCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)c3ccco3)C[N@@H+]21 ZINC000012530579 560212930 /nfs/dbraw/zinc/21/29/30/560212930.db2.gz RBNFINVCFURJCA-ZNMIVQPWSA-N 1 2 376.457 0.599 40 0 biogenic,in-vitro GCABLO CCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)c3ccco3)C[N@H+]21 ZINC000012530579 560212931 /nfs/dbraw/zinc/21/29/31/560212931.db2.gz RBNFINVCFURJCA-ZNMIVQPWSA-N 1 2 376.457 0.599 40 0 biogenic,in-vitro GCABLO O=C([C@@H]1CCS(=O)(=O)[C@@H]2C[N@H+](Cc3cccnc3)C[C@@H]21)N1CCOCC1 ZINC000096251027 570224712 /nfs/dbraw/zinc/22/47/12/570224712.db2.gz DERHPXOQKGXFIK-BRWVUGGUSA-N 1 2 379.482 0.176 40 0 GCABLO O=C([C@@H]1CCS(=O)(=O)[C@@H]2C[N@@H+](Cc3cccnc3)C[C@@H]21)N1CCOCC1 ZINC000096251027 570224713 /nfs/dbraw/zinc/22/47/13/570224713.db2.gz DERHPXOQKGXFIK-BRWVUGGUSA-N 1 2 379.482 0.176 40 0 GCABLO CC(=O)N1CC[NH+](C[C@]2(O)CN(C(=O)c3ccc(Cl)cc3)CC[C@H]2O)CC1 ZINC000585286860 570256147 /nfs/dbraw/zinc/25/61/47/570256147.db2.gz VUVVXVNWVZOKPO-MJGOQNOKSA-N 1 2 395.887 0.442 40 0 GCABLO CC(=O)N1CC2(C[C@@]1(C)CO)CCN(C(=O)/C=C/C[NH+]1CCOCC1)CC2 ZINC000585292094 570261018 /nfs/dbraw/zinc/26/10/18/570261018.db2.gz WVGSRVGEXWAXHW-RTLBZRNLSA-N 1 2 379.501 0.487 40 0 GCABLO COc1ccc(NC(=O)[C@@H]2CC(=O)Nc3[nH+]c(N4CCOCC4)nc(N)c32)cc1 ZINC000020674095 570274759 /nfs/dbraw/zinc/27/47/59/570274759.db2.gz UREZTSVZZRVLQA-CYBMUJFWSA-N 1 2 398.423 0.969 40 0 GCABLO Nc1nc(N2CCOCC2)[nH+]c2c1[C@@H](C(=O)NCc1ccccc1)CC(=O)N2 ZINC000020674080 570274785 /nfs/dbraw/zinc/27/47/85/570274785.db2.gz HLRGGGNXVRQUBN-ZDUSSCGKSA-N 1 2 382.424 0.638 40 0 GCABLO CNC(=O)[C@H]1COC2(CN(C(=O)[C@@H]3Cc4ccccc4O3)C2)C[N@@H+]1CC1CC1 ZINC000575406230 570522244 /nfs/dbraw/zinc/52/22/44/570522244.db2.gz WEGJWUHKWSKWMX-AEFFLSMTSA-N 1 2 385.464 0.428 40 0 GCABLO CNC(=O)[C@H]1COC2(CN(C(=O)[C@@H]3Cc4ccccc4O3)C2)C[N@H+]1CC1CC1 ZINC000575406230 570522247 /nfs/dbraw/zinc/52/22/47/570522247.db2.gz WEGJWUHKWSKWMX-AEFFLSMTSA-N 1 2 385.464 0.428 40 0 GCABLO CCOC(=O)C1=C(O)NC(N2CCN(C=O)CC2)=[NH+][C@@H]1c1ccccc1OC ZINC000010157519 570566190 /nfs/dbraw/zinc/56/61/90/570566190.db2.gz PPHVVEQAOZKDNK-HZPDHXFCSA-N 1 2 388.424 0.175 40 0 GCABLO O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)cc2c(=O)[nH]1 ZINC000036741435 570569246 /nfs/dbraw/zinc/56/92/46/570569246.db2.gz LGTVEMDKCVSKPV-UHFFFAOYSA-N 1 2 387.421 0.122 40 0 GCABLO COCCNC(=O)[C@@H]1COC2(CN(c3ncc(F)cn3)C2)C[N@@H+]1CC1CC1 ZINC000247818455 570716083 /nfs/dbraw/zinc/71/60/83/570716083.db2.gz CFMNQFRPJBVOEN-HNNXBMFYSA-N 1 2 379.436 0.048 40 0 GCABLO COCCNC(=O)[C@@H]1COC2(CN(c3ncc(F)cn3)C2)C[N@H+]1CC1CC1 ZINC000247818455 570716085 /nfs/dbraw/zinc/71/60/85/570716085.db2.gz CFMNQFRPJBVOEN-HNNXBMFYSA-N 1 2 379.436 0.048 40 0 GCABLO CCS(=O)(=O)CCN1Cc2c[nH+]cn2[C@@H](C(=O)NCc2cccnc2)C1 ZINC000253488266 570733005 /nfs/dbraw/zinc/73/30/05/570733005.db2.gz ACOAVYFXPJWBSD-MRXNPFEDSA-N 1 2 377.470 0.386 40 0 GCABLO COc1cc(OC)cc(-n2nnnc2SCC(=O)N2CC[NH+](C)CC2)c1 ZINC000020097638 570940750 /nfs/dbraw/zinc/94/07/50/570940750.db2.gz WAFAVSQCODWEQP-UHFFFAOYSA-N 1 2 378.458 0.546 40 0 GCABLO CC[NH+]1CCN(S(=O)(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)CC1 ZINC000035311870 530121724 /nfs/dbraw/zinc/12/17/24/530121724.db2.gz YGZFRNXFOLNMGD-UHFFFAOYSA-N 1 2 387.527 0.797 40 0 GCABLO O=C(NC1CS(=O)(=O)C1)[C@@H]1C[N@H+](Cc2nccs2)CC12CCOCC2 ZINC000585102034 530222940 /nfs/dbraw/zinc/22/29/40/530222940.db2.gz ZRGWRKBKORBYIL-ZDUSSCGKSA-N 1 2 385.511 0.285 40 0 GCABLO O=C(NC1CS(=O)(=O)C1)[C@@H]1C[N@@H+](Cc2nccs2)CC12CCOCC2 ZINC000585102034 530222942 /nfs/dbraw/zinc/22/29/42/530222942.db2.gz ZRGWRKBKORBYIL-ZDUSSCGKSA-N 1 2 385.511 0.285 40 0 GCABLO CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)NCCC[NH+]2CCOCC2)s1 ZINC000222888639 530502835 /nfs/dbraw/zinc/50/28/35/530502835.db2.gz VRZHPHGZEAYXQI-UHFFFAOYSA-N 1 2 391.519 0.523 40 0 GCABLO Cc1c(Cl)cccc1N(CC(=O)NCC[NH+]1CCOCC1)S(C)(=O)=O ZINC000242422414 530998107 /nfs/dbraw/zinc/99/81/07/530998107.db2.gz BJLNTANWTXBDPY-UHFFFAOYSA-N 1 2 389.905 0.863 40 0 GCABLO Cn1c2ccc(S(=O)(=O)N3CCC[C@H](C[NH+]4CCOCC4)C3)cc2oc1=O ZINC000019289845 207113710 /nfs/dbraw/zinc/11/37/10/207113710.db2.gz YYESRFIFCKZTRW-CQSZACIVSA-N 1 2 395.481 0.864 40 0 GCABLO CCS(=O)(=O)N1CC[NH+](Cc2cn(CC(N)=O)c3ccc(OC)cc23)CC1 ZINC000019520374 207127180 /nfs/dbraw/zinc/12/71/80/207127180.db2.gz XLVSFDRBXGWZBX-UHFFFAOYSA-N 1 2 394.497 0.603 40 0 GCABLO O=C([C@@H]1CC(=O)N(C2CCCC2)C1)N1CCC(c2nnc3n2CC[NH2+]C3)CC1 ZINC000019711267 207152467 /nfs/dbraw/zinc/15/24/67/207152467.db2.gz LWIBFIKDTXWXRW-OAHLLOKOSA-N 1 2 386.500 0.878 40 0 GCABLO CCS(=O)(=O)N1CCC2(CC1)C(=O)N(Cc1csc(C)n1)CC[N@H+]2C ZINC000096050119 208255401 /nfs/dbraw/zinc/25/54/01/208255401.db2.gz VAQUQGUHHHKJRX-UHFFFAOYSA-N 1 2 386.543 0.910 40 0 GCABLO CCS(=O)(=O)N1CCC2(CC1)C(=O)N(Cc1csc(C)n1)CC[N@@H+]2C ZINC000096050119 208255407 /nfs/dbraw/zinc/25/54/07/208255407.db2.gz VAQUQGUHHHKJRX-UHFFFAOYSA-N 1 2 386.543 0.910 40 0 GCABLO CNC(=O)[C@@H]1CN(C(=O)Cn2c(COC)nc3ccccc32)CC[N@@H+]1C(C)C ZINC000257214599 209057161 /nfs/dbraw/zinc/05/71/61/209057161.db2.gz CMPIJHWOGLNLQA-KRWDZBQOSA-N 1 2 387.484 0.850 40 0 GCABLO CNC(=O)[C@@H]1CN(C(=O)Cn2c(COC)nc3ccccc32)CC[N@H+]1C(C)C ZINC000257214599 209057166 /nfs/dbraw/zinc/05/71/66/209057166.db2.gz CMPIJHWOGLNLQA-KRWDZBQOSA-N 1 2 387.484 0.850 40 0 GCABLO CCOC(=O)C1=C(O)NC(N2CCN(C=O)CC2)=[NH+][C@@H]1c1ccccc1OC ZINC000010157520 221097984 /nfs/dbraw/zinc/09/79/84/221097984.db2.gz PPHVVEQAOZKDNK-JKSUJKDBSA-N 1 2 388.424 0.175 40 0 GCABLO CCS(=O)(=O)N1C[C@H](C(=O)NCC[NH+]2CCOCC2)Oc2ccccc21 ZINC000218787556 136203787 /nfs/dbraw/zinc/20/37/87/136203787.db2.gz TUOVSZLPMQXMRK-MRXNPFEDSA-N 1 2 383.470 0.052 40 0 GCABLO CCS(=O)(=O)N1C[C@@H](C(=O)NCC[NH+]2CCOCC2)Oc2ccccc21 ZINC000218787474 136203852 /nfs/dbraw/zinc/20/38/52/136203852.db2.gz TUOVSZLPMQXMRK-INIZCTEOSA-N 1 2 383.470 0.052 40 0 GCABLO C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NCC[NH+]1CCOCC1 ZINC000408593368 533968569 /nfs/dbraw/zinc/96/85/69/533968569.db2.gz NKLHKQMJZJLXSV-HNNXBMFYSA-N 1 2 391.493 0.955 40 0 GCABLO CCCNS(=O)(=O)c1ccc(CCC(=O)NCC[NH+]2CCOCC2)cc1 ZINC000408597946 528531067 /nfs/dbraw/zinc/53/10/67/528531067.db2.gz WXWDYIOVPMXXPD-UHFFFAOYSA-N 1 2 383.514 0.756 40 0 GCABLO CC[NH+]1CCN(S(=O)(=O)c2ccc(C)c(C(=O)N3CCOCC3)c2)CC1 ZINC000408624444 529150341 /nfs/dbraw/zinc/15/03/41/529150341.db2.gz QGPMTJFZONKTHR-UHFFFAOYSA-N 1 2 381.498 0.794 40 0 GCABLO O=C(c1cccnc1)N1C[C@H]2C[C@@H](O)C[N@H+]2C2(CN(Cc3nccs3)C2)C1 ZINC000514290224 560030451 /nfs/dbraw/zinc/03/04/51/560030451.db2.gz VHCFKIIKSVHWBX-HZPDHXFCSA-N 1 2 385.493 0.684 40 0 biogenic,in-vitro GCABLO O=C(c1cccnc1)N1C[C@H]2C[C@@H](O)C[N@@H+]2C2(CN(Cc3nccs3)C2)C1 ZINC000514290224 560030453 /nfs/dbraw/zinc/03/04/53/560030453.db2.gz VHCFKIIKSVHWBX-HZPDHXFCSA-N 1 2 385.493 0.684 40 0 biogenic,in-vitro GCABLO CC(=O)NCCC(=O)N1C[C@@H]2C[C@@H](O)CN2C2(C[NH+](Cc3ccccc3)C2)C1 ZINC000514290080 560031049 /nfs/dbraw/zinc/03/10/49/560031049.db2.gz SMKHEEFZPGNSQZ-RBUKOAKNSA-N 1 2 386.496 0.045 40 0 biogenic,in-vitro GCABLO COCC(=O)NC[C@H]1OC[C@@H]([NH+](Cc2ccccn2)Cc2ccccn2)[C@@H]1O ZINC000077263713 560046553 /nfs/dbraw/zinc/04/65/53/560046553.db2.gz MISBBAFNUMSYDP-GGPKGHCWSA-N 1 2 386.452 0.370 40 0 biogenic,in-vitro GCABLO CC(=O)N1CC2(CCN(C(=O)/C=C/C[NH+]3CCOCC3)CC2)C[C@H](O)C1(C)C ZINC000585291700 570260303 /nfs/dbraw/zinc/26/03/03/570260303.db2.gz RVAJZGVXMUWBPB-WRFKIARRSA-N 1 2 393.528 0.875 40 0 GCABLO CS(=O)(=O)N(CCCC(=O)NCC[NH+]1CCOCC1)c1ccccc1F ZINC000222657559 570419395 /nfs/dbraw/zinc/41/93/95/570419395.db2.gz OYWZMHLSPXIWLZ-UHFFFAOYSA-N 1 2 387.477 0.820 40 0 GCABLO COc1ccc(C(=O)N2CCC(C(=O)NCC[NH+]3CCOCC3)CC2)cc1 ZINC000223123748 570444817 /nfs/dbraw/zinc/44/48/17/570444817.db2.gz VHQPSHSBEWEHSK-UHFFFAOYSA-N 1 2 375.469 0.996 40 0 GCABLO Cn1ccnc1COc1ccc(C[N@@H+]2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)cc1 ZINC000257206701 570487327 /nfs/dbraw/zinc/48/73/27/570487327.db2.gz BEPVAJLQLNKYEQ-HZPDHXFCSA-N 1 2 380.470 0.093 40 0 GCABLO Cn1ccnc1COc1ccc(C[N@H+]2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)cc1 ZINC000257206701 570487329 /nfs/dbraw/zinc/48/73/29/570487329.db2.gz BEPVAJLQLNKYEQ-HZPDHXFCSA-N 1 2 380.470 0.093 40 0 GCABLO CNC(=O)[C@@H]1COC2(CN(C(=O)c3ccc4c(c3)COC4)C2)C[N@@H+]1CC1CC1 ZINC000575406955 570522933 /nfs/dbraw/zinc/52/29/33/570522933.db2.gz ZARQMMSKUNCIRK-SFHVURJKSA-N 1 2 385.464 0.768 40 0 GCABLO CNC(=O)[C@@H]1COC2(CN(C(=O)c3ccc4c(c3)COC4)C2)C[N@H+]1CC1CC1 ZINC000575406955 570522935 /nfs/dbraw/zinc/52/29/35/570522935.db2.gz ZARQMMSKUNCIRK-SFHVURJKSA-N 1 2 385.464 0.768 40 0 GCABLO Cc1ccc(C(=O)NCC[NH+]2CCOCC2)cc1N1CCCCS1(=O)=O ZINC000035422648 570553118 /nfs/dbraw/zinc/55/31/18/570553118.db2.gz QAWDUOIOWYJKAY-UHFFFAOYSA-N 1 2 381.498 0.987 40 0 GCABLO COC(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1cn(CC(=O)NC2CC2)c2ccccc12 ZINC000036741501 570569377 /nfs/dbraw/zinc/56/93/77/570569377.db2.gz NMYZERDHMUHLMQ-SFHVURJKSA-N 1 2 398.463 0.783 40 0 GCABLO COC(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1cn(CC(=O)NC2CC2)c2ccccc12 ZINC000036741501 570569381 /nfs/dbraw/zinc/56/93/81/570569381.db2.gz NMYZERDHMUHLMQ-SFHVURJKSA-N 1 2 398.463 0.783 40 0 GCABLO O=C(C1CC1)N1CCc2cc(S(=O)(=O)NCCC[NH+]3CCOCC3)ccc21 ZINC000225452538 570575347 /nfs/dbraw/zinc/57/53/47/570575347.db2.gz MEELBVFBANJDMY-UHFFFAOYSA-N 1 2 393.509 0.986 40 0 GCABLO CN(CC1(O)CCN(c2cccc3[nH+]ccn32)CC1)C(=O)[C@@H]([NH3+])CCC(=O)[O-] ZINC000257234682 570766584 /nfs/dbraw/zinc/76/65/84/570766584.db2.gz GUQKWRNGXCOGMM-AWEZNQCLSA-N 1 2 389.456 0.316 40 0 GCABLO CCS(=O)(=O)N(CC(=O)NCC[NH+]1CCOCC1)c1ccc2c(c1)OCO2 ZINC000014396782 570882746 /nfs/dbraw/zinc/88/27/46/570882746.db2.gz ONOYKBWXFOYPHA-UHFFFAOYSA-N 1 2 399.469 0.020 40 0 GCABLO COCCN1CC[C@@]2(CN(C(=O)c3ccnn3C)C[C@H]2c2cn(C)c[nH+]2)C1=O ZINC000306141038 570945289 /nfs/dbraw/zinc/94/52/89/570945289.db2.gz VJNRHNGWHLYVKE-LIRRHRJNSA-N 1 2 386.456 0.258 40 0 GCABLO CC(C)c1cc(C(=O)N[C@@H](C)C[NH+]2CCOCC2)c2c(=O)[nH]c(=O)n(C)c2n1 ZINC000019714545 571036014 /nfs/dbraw/zinc/03/60/14/571036014.db2.gz QQWHXZYCRZUPDW-LBPRGKRZSA-N 1 2 389.456 0.196 40 0 GCABLO Cc1cc(C(=O)NC[C@@H](C(C)C)[NH+]2CCOCC2)c2c(=O)[nH]c(=O)n(C)c2n1 ZINC000019716342 571038253 /nfs/dbraw/zinc/03/82/53/571038253.db2.gz MYQMZWODRHDGGU-AWEZNQCLSA-N 1 2 389.456 0.017 40 0 GCABLO C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NCC[NH+]1CCOCC1 ZINC000408593373 231072602 /nfs/dbraw/zinc/07/26/02/231072602.db2.gz NKLHKQMJZJLXSV-OAHLLOKOSA-N 1 2 391.493 0.955 40 0 GCABLO CSc1[nH+]cnc2c1c(Br)cn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000004995506 530119136 /nfs/dbraw/zinc/11/91/36/530119136.db2.gz IRFZERSLBNKSOA-YWZCALJYSA-N 1 2 376.232 0.527 40 0 GCABLO S=C(NCC[NH+]1CCOCC1)Nc1nc(Cl)cc(N2CCOCC2)n1 ZINC000225905851 530507960 /nfs/dbraw/zinc/50/79/60/530507960.db2.gz CDMAKUIGBNBCIM-UHFFFAOYSA-N 1 2 386.909 0.585 40 0 GCABLO CS(=O)(=O)N[C@H](CC(=O)NCC[NH+]1CCOCC1)c1ccc(Cl)cc1 ZINC000225952922 530508127 /nfs/dbraw/zinc/50/81/27/530508127.db2.gz NEJBDCJEDJQODZ-OAHLLOKOSA-N 1 2 389.905 0.769 40 0 GCABLO Nc1[nH+]cnc2c1c(I)cn2[C@@H]1C[C@@H](O)[C@H](CO)O1 ZINC000033805002 530967792 /nfs/dbraw/zinc/96/77/92/530967792.db2.gz LIIIRHQRQZIIRT-CSMHCCOUSA-N 1 2 376.154 0.259 40 0 GCABLO Cc1n[nH]c(C)c1S(=O)(=O)NCCn1ncc2c1nc[nH+]c2N1CCCC1 ZINC000035598418 212118265 /nfs/dbraw/zinc/11/82/65/212118265.db2.gz VJIZIUZFZFUFGK-UHFFFAOYSA-N 1 2 390.473 0.745 40 0 GCABLO O=C(NCCc1cc(N2CCOCC2)nc(N2CCCC2)[nH+]1)[C@@H]1CCCO1 ZINC000019291952 207114623 /nfs/dbraw/zinc/11/46/23/207114623.db2.gz NAISRWWYDHLIKW-INIZCTEOSA-N 1 2 375.473 0.751 40 0 GCABLO O=C(NCCc1cc(N2CCOCC2)nc(N2CCCC2)[nH+]1)[C@H]1CCCO1 ZINC000019291953 207114703 /nfs/dbraw/zinc/11/47/03/207114703.db2.gz NAISRWWYDHLIKW-MRXNPFEDSA-N 1 2 375.473 0.751 40 0 GCABLO COCCn1cnc2nnc3ccc(C(=O)NCC[NH+]4CCOCC4)cc3c21 ZINC000096146577 208273371 /nfs/dbraw/zinc/27/33/71/208273371.db2.gz LRXAEERGMVSISP-UHFFFAOYSA-N 1 2 384.440 0.688 40 0 GCABLO COc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCCCn2cc[nH+]c2)cc1OC ZINC000408587873 533067408 /nfs/dbraw/zinc/06/74/08/533067408.db2.gz CMSFYNGRBFJJHZ-CYBMUJFWSA-N 1 2 396.469 0.774 40 0 GCABLO CC1=NN(C)[C@@H]2C(N3CCN(CC(=O)Nc4ccc(F)cc4)CC3)=[NH+]C=N[C@@H]12 ZINC000222252077 208873979 /nfs/dbraw/zinc/87/39/79/208873979.db2.gz LAKVTKCYGVWWTR-ROUUACIJSA-N 1 2 385.447 0.881 40 0 GCABLO Nc1cc(-c2cncnc2[C@H]2CN(C(=O)CN3CCOCC3)CCO2)cc[nH+]1 ZINC000257222215 209058363 /nfs/dbraw/zinc/05/83/63/209058363.db2.gz DSKPBKGSNJKXGA-MRXNPFEDSA-N 1 2 384.440 0.353 40 0 GCABLO Cc1ccc(NC(=O)C[N@@H+]2CC[C@@]3(CCCN3S(C)(=O)=O)[C@@H](O)C2)cc1 ZINC000257265773 209064610 /nfs/dbraw/zinc/06/46/10/209064610.db2.gz MAFBSIQRJJHAPL-WMZOPIPTSA-N 1 2 381.498 0.794 40 0 GCABLO Cc1ccc(NC(=O)C[N@H+]2CC[C@@]3(CCCN3S(C)(=O)=O)[C@@H](O)C2)cc1 ZINC000257265773 209064616 /nfs/dbraw/zinc/06/46/16/209064616.db2.gz MAFBSIQRJJHAPL-WMZOPIPTSA-N 1 2 381.498 0.794 40 0 GCABLO Cc1nc2cc(C(=O)N(C)[C@@H]3CCC[C@@H]([N@@H+]4CCNC(=O)C4)[C@@H]3O)ccc2n1C ZINC000257271347 209063957 /nfs/dbraw/zinc/06/39/57/209063957.db2.gz MXXZSNJIIVTCDW-QWFCFKBJSA-N 1 2 399.495 0.668 40 0 GCABLO Cc1nc2cc(C(=O)N(C)[C@@H]3CCC[C@@H]([N@H+]4CCNC(=O)C4)[C@@H]3O)ccc2n1C ZINC000257271347 209063964 /nfs/dbraw/zinc/06/39/64/209063964.db2.gz MXXZSNJIIVTCDW-QWFCFKBJSA-N 1 2 399.495 0.668 40 0 GCABLO CCN(CC)S(=O)(=O)c1cc(C(=O)NCC[NH+]2CCOCC2)ccc1OC ZINC000013581493 221275698 /nfs/dbraw/zinc/27/56/98/221275698.db2.gz HOFWBDLYSKHKKK-UHFFFAOYSA-N 1 2 399.513 0.788 40 0 GCABLO Cn1cc(C(=O)NCc2cc(=O)n3c(n2)C[N@@H+](Cc2ccncc2)CCC3)cn1 ZINC000096059662 222376044 /nfs/dbraw/zinc/37/60/44/222376044.db2.gz NOACLOODIMRJGZ-UHFFFAOYSA-N 1 2 393.451 0.708 40 0 GCABLO Cn1cc(C(=O)NCc2cc(=O)n3c(n2)C[N@H+](Cc2ccncc2)CCC3)cn1 ZINC000096059662 222376045 /nfs/dbraw/zinc/37/60/45/222376045.db2.gz NOACLOODIMRJGZ-UHFFFAOYSA-N 1 2 393.451 0.708 40 0 GCABLO Cn1nccc1-c1cnc2n1CC[N@H+](C)C21CCN(C(=O)N2CCOCC2)CC1 ZINC000096062637 222377167 /nfs/dbraw/zinc/37/71/67/222377167.db2.gz JNACVWVGOONAID-UHFFFAOYSA-N 1 2 399.499 0.972 40 0 GCABLO Cn1nccc1-c1cnc2n1CC[N@@H+](C)C21CCN(C(=O)N2CCOCC2)CC1 ZINC000096062637 222377172 /nfs/dbraw/zinc/37/71/72/222377172.db2.gz JNACVWVGOONAID-UHFFFAOYSA-N 1 2 399.499 0.972 40 0 GCABLO COc1ccc(N(CC(=O)NCCCn2cc[nH+]c2)S(C)(=O)=O)cc1OC ZINC000408624470 533984510 /nfs/dbraw/zinc/98/45/10/533984510.db2.gz QJDYQNVOUKSDCC-UHFFFAOYSA-N 1 2 396.469 0.873 40 0 GCABLO O=C1[C@@H]2C[C@@H](O)CN2C2(C[NH+](Cc3ccccc3)C2)C(=O)N1Cc1cccnc1 ZINC000225382456 534837461 /nfs/dbraw/zinc/83/74/61/534837461.db2.gz WYGPRTUIGMCWFF-MOPGFXCFSA-N 1 2 392.459 0.640 40 0 biogenic,in-vitro GCABLO CC(=O)NCCC(=O)N1C[C@H]2C[C@@H](O)CN2C2(C[NH+](Cc3ccccc3)C2)C1 ZINC000514290083 560031099 /nfs/dbraw/zinc/03/10/99/560031099.db2.gz SMKHEEFZPGNSQZ-RTBURBONSA-N 1 2 386.496 0.045 40 0 biogenic,in-vitro GCABLO Cn1cc[nH+]c1CN1C[C@H]2CN(S(=O)(=O)c3ccc(F)cc3)CCN2C1=O ZINC000096269105 560054087 /nfs/dbraw/zinc/05/40/87/560054087.db2.gz NMLFKFULQXOOTI-AWEZNQCLSA-N 1 2 393.444 0.870 40 0 biogenic,in-vitro GCABLO O=C(Cn1cc(C(=O)NCc2[nH]cc[nH+]2)ccc1=O)NCc1ccc(F)cc1 ZINC000019749347 570214706 /nfs/dbraw/zinc/21/47/06/570214706.db2.gz WFKJJGIUZVVLQB-UHFFFAOYSA-N 1 2 383.383 0.957 40 0 GCABLO O=C(NCC[NH+]1CCOCC1)C1=NO[C@]2(CCN(Cc3nccs3)C2)C1 ZINC000096225689 570220467 /nfs/dbraw/zinc/22/04/67/570220467.db2.gz IMDGXVHKOFBLBX-QGZVFWFLSA-N 1 2 379.486 0.312 40 0 GCABLO O=C([C@@H]1CCS(=O)(=O)[C@@H]2C[N@H+](Cc3ccccn3)C[C@@H]21)N1CCOCC1 ZINC000096251025 570224637 /nfs/dbraw/zinc/22/46/37/570224637.db2.gz XOCUTFOSWLMDBO-BRWVUGGUSA-N 1 2 379.482 0.176 40 0 GCABLO O=C([C@@H]1CCS(=O)(=O)[C@@H]2C[N@@H+](Cc3ccccn3)C[C@@H]21)N1CCOCC1 ZINC000096251025 570224641 /nfs/dbraw/zinc/22/46/41/570224641.db2.gz XOCUTFOSWLMDBO-BRWVUGGUSA-N 1 2 379.482 0.176 40 0 GCABLO CC(=O)N1CC2(C[C@]1(C)CO)CCN(C(=O)/C=C/C[NH+]1CCOCC1)CC2 ZINC000585292093 570261116 /nfs/dbraw/zinc/26/11/16/570261116.db2.gz WVGSRVGEXWAXHW-GNAXCBTBSA-N 1 2 379.501 0.487 40 0 GCABLO CCCOc1ccc(N(CC(=O)NCC[NH+]2CCOCC2)S(C)(=O)=O)cc1 ZINC000219150511 570348633 /nfs/dbraw/zinc/34/86/33/570348633.db2.gz WFFBHHYDBRKHJC-UHFFFAOYSA-N 1 2 399.513 0.690 40 0 GCABLO COCCNC(=O)c1cc(S(=O)(=O)NCCC[NH+]2CCOCC2)ccc1C ZINC000408621679 570371451 /nfs/dbraw/zinc/37/14/51/570371451.db2.gz LWGVUCURIJYILK-UHFFFAOYSA-N 1 2 399.513 0.372 40 0 GCABLO COc1ccc(C)cc1N([C@H](C)C(=O)NCC[NH+]1CCOCC1)S(C)(=O)=O ZINC000220340925 570385154 /nfs/dbraw/zinc/38/51/54/570385154.db2.gz LZEDVVFOLGKDPM-OAHLLOKOSA-N 1 2 399.513 0.607 40 0 GCABLO C[C@@H](C(=O)NCC[NH+]1CCOCC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O ZINC000220455651 570386550 /nfs/dbraw/zinc/38/65/50/570386550.db2.gz FNUZRHKLYPIHTC-LBPRGKRZSA-N 1 2 391.440 0.568 40 0 GCABLO CNC(=O)[C@@H]1COC2(CN(C(=O)[C@H]3Cc4ccccc4O3)C2)C[N@@H+]1CC1CC1 ZINC000575406231 570522378 /nfs/dbraw/zinc/52/23/78/570522378.db2.gz WEGJWUHKWSKWMX-FUHWJXTLSA-N 1 2 385.464 0.428 40 0 GCABLO CNC(=O)[C@@H]1COC2(CN(C(=O)[C@H]3Cc4ccccc4O3)C2)C[N@H+]1CC1CC1 ZINC000575406231 570522382 /nfs/dbraw/zinc/52/23/82/570522382.db2.gz WEGJWUHKWSKWMX-FUHWJXTLSA-N 1 2 385.464 0.428 40 0 GCABLO CC[NH+]1CCN(S(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)CC1 ZINC000225326748 570564896 /nfs/dbraw/zinc/56/48/96/570564896.db2.gz JCYOXBZJNSTEDL-UHFFFAOYSA-N 1 2 381.454 0.675 40 0 GCABLO COc1ccc([C@H](CC(=O)NCC[NH+]2CCOCC2)NS(C)(=O)=O)cc1 ZINC000225957730 570636854 /nfs/dbraw/zinc/63/68/54/570636854.db2.gz GPXPHCZLYGRFAM-INIZCTEOSA-N 1 2 385.486 0.124 40 0 GCABLO COc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1N1CCCC1=O ZINC000044885034 570638953 /nfs/dbraw/zinc/63/89/53/570638953.db2.gz YTLKNNSRCQBFGH-UHFFFAOYSA-N 1 2 397.497 0.823 40 0 GCABLO O=C(c1cccnc1)N1CC[NH+](CCN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)CC1 ZINC000012561412 570680299 /nfs/dbraw/zinc/68/02/99/570680299.db2.gz PGYHHLNKTGLNSE-MVJTYMMSSA-N 1 2 380.448 0.647 40 0 GCABLO CNC(=O)[C@H]1CN(C(=O)CCn2c3cc(C)ccc3oc2=O)CC[N@@H+]1C(C)C ZINC000257200506 570760182 /nfs/dbraw/zinc/76/01/82/570760182.db2.gz ADPLKUXMWLURQL-MRXNPFEDSA-N 1 2 388.468 0.960 40 0 GCABLO CNC(=O)[C@H]1CN(C(=O)CCn2c3cc(C)ccc3oc2=O)CC[N@H+]1C(C)C ZINC000257200506 570760186 /nfs/dbraw/zinc/76/01/86/570760186.db2.gz ADPLKUXMWLURQL-MRXNPFEDSA-N 1 2 388.468 0.960 40 0 GCABLO O=C(c1cccc(Cn2cc[nH+]c2)c1)N1C[C@H](O)[C@@H](n2cc(F)c(=O)[nH]c2=O)C1 ZINC000257253698 570770368 /nfs/dbraw/zinc/77/03/68/570770368.db2.gz JZYDLEBCYVXTSO-HOTGVXAUSA-N 1 2 399.382 0.391 40 0 GCABLO Cc1c(F)cccc1NC(=O)C[N@@H+]1CC[C@@]2(CCCN2S(C)(=O)=O)[C@@H](O)C1 ZINC000257254706 570771095 /nfs/dbraw/zinc/77/10/95/570771095.db2.gz KEICJYZNVXMNCU-WMZOPIPTSA-N 1 2 399.488 0.933 40 0 GCABLO Cc1c(F)cccc1NC(=O)C[N@H+]1CC[C@@]2(CCCN2S(C)(=O)=O)[C@@H](O)C1 ZINC000257254706 570771098 /nfs/dbraw/zinc/77/10/98/570771098.db2.gz KEICJYZNVXMNCU-WMZOPIPTSA-N 1 2 399.488 0.933 40 0 GCABLO Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCC[NH+]3CCOCC3)C2)cc1 ZINC000052410669 570915395 /nfs/dbraw/zinc/91/53/95/570915395.db2.gz XCLTYAXELAKDOB-KRWDZBQOSA-N 1 2 395.525 0.844 40 0 GCABLO