smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)CN1C(=O)C(=CNCCC[NH+]2CCN(C)CC2)C(=O)NC1=S ZINC000029003323 660089798 /nfs/dbraw/zinc/08/97/98/660089798.db2.gz REDMFAJXSQXRCT-KAMYIIQDSA-N 1 0 367.519 -0.003 20 10 FBCDRO COCCN1C(=O)C(=CNCCC[NH+]2CCOCC2)C(=O)NC1=S ZINC000060861168 484432360 /nfs/dbraw/zinc/43/23/60/484432360.db2.gz ZOPUAGAWHXSVBJ-QXMHVHEDSA-N 1 0 356.448 -0.928 20 10 FBCDRO CNS(=O)(=O)[C@@H]1CCN(CC(=O)NCc2ccc(N(C)C)cc2)C1 ZINC000155847279 483908027 /nfs/dbraw/zinc/90/80/27/483908027.db2.gz CCUFCXRTUTUBCG-OAHLLOKOSA-N 1 0 354.476 -0.008 20 10 FBCDRO CNS(=O)(=O)[C@H]1CCN(CC(=O)NCc2ccc(N(C)C)cc2)C1 ZINC000155847387 483907861 /nfs/dbraw/zinc/90/78/61/483907861.db2.gz CCUFCXRTUTUBCG-HNNXBMFYSA-N 1 0 354.476 -0.008 20 10 FBCDRO O=C(CN1CCNCC1=O)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000237684335 658913324 /nfs/dbraw/zinc/91/33/24/658913324.db2.gz QAZBUNGSAGITMI-UHFFFAOYSA-N 1 0 350.394 -0.290 20 10 FBCDRO CN1CC[N@H+](C)C[C@H]1CNC(=O)c1cc(NS(C)(=O)=O)ccc1O ZINC000264948218 484343908 /nfs/dbraw/zinc/34/39/08/484343908.db2.gz SVPVKFFNWDZLBW-GFCCVEGCSA-N 1 0 356.448 -0.261 20 10 FBCDRO CN1CC[N@H+](C)C[C@@H]1CNC(=O)c1cc(NS(C)(=O)=O)ccc1O ZINC000264948219 484343282 /nfs/dbraw/zinc/34/32/82/484343282.db2.gz SVPVKFFNWDZLBW-LBPRGKRZSA-N 1 0 356.448 -0.261 20 10 FBCDRO COc1cccc(C[NH2+][C@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)c1O ZINC000265221466 484358950 /nfs/dbraw/zinc/35/89/50/484358950.db2.gz GYTQDXPYRGYNGY-KBPBESRZSA-N 1 0 356.444 -0.012 20 10 FBCDRO COc1cccc(C[NH2+][C@@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)c1O ZINC000265221467 484357978 /nfs/dbraw/zinc/35/79/78/484357978.db2.gz GYTQDXPYRGYNGY-KGLIPLIRSA-N 1 0 356.444 -0.012 20 10 FBCDRO COc1cccc(C[NH2+][C@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)c1O ZINC000265221469 484359266 /nfs/dbraw/zinc/35/92/66/484359266.db2.gz GYTQDXPYRGYNGY-UONOGXRCSA-N 1 0 356.444 -0.012 20 10 FBCDRO COc1cccc(C[NH2+][C@@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)c1O ZINC000265221470 484359402 /nfs/dbraw/zinc/35/94/02/484359402.db2.gz GYTQDXPYRGYNGY-ZIAGYGMSSA-N 1 0 356.444 -0.012 20 10 FBCDRO O=S1(=O)C[C@@H]([NH2+]Cc2cc3c(cc2O)OCO3)[C@H](N2CCOCC2)C1 ZINC000265291165 484359973 /nfs/dbraw/zinc/35/99/73/484359973.db2.gz ZJANJWOJBDZEQU-CHWSQXEVSA-N 1 0 370.427 -0.292 20 10 FBCDRO O=S1(=O)C[C@H](N2CCOCC2)[C@H]([NH2+]Cc2cc3c(cc2O)OCO3)C1 ZINC000265291167 484360633 /nfs/dbraw/zinc/36/06/33/484360633.db2.gz ZJANJWOJBDZEQU-OLZOCXBDSA-N 1 0 370.427 -0.292 20 10 FBCDRO O=S1(=O)C[C@H]([NH2+]Cc2cc3c(cc2O)OCO3)[C@H](N2CCOCC2)C1 ZINC000265291169 484360424 /nfs/dbraw/zinc/36/04/24/484360424.db2.gz ZJANJWOJBDZEQU-QWHCGFSZSA-N 1 0 370.427 -0.292 20 10 FBCDRO O=S1(=O)C[C@H]([NH2+]Cc2cc3c(cc2O)OCO3)[C@@H](N2CCOCC2)C1 ZINC000265291172 484360188 /nfs/dbraw/zinc/36/01/88/484360188.db2.gz ZJANJWOJBDZEQU-STQMWFEESA-N 1 0 370.427 -0.292 20 10 FBCDRO COc1ccc(N2CC[NH+](CCCNC(=O)NC(CO)CO)CC2)cc1 ZINC000266651035 484419161 /nfs/dbraw/zinc/41/91/61/484419161.db2.gz FOJNFDRSDDEWKJ-UHFFFAOYSA-N 1 0 366.462 -0.140 20 10 FBCDRO C[NH+]1CCC(O)(CNC(=O)c2cc(NS(C)(=O)=O)ccc2O)CC1 ZINC000267137802 484439998 /nfs/dbraw/zinc/43/99/98/484439998.db2.gz GSJAZVFDWCYYFB-UHFFFAOYSA-N 1 0 357.432 -0.050 20 10 FBCDRO COc1ccc(N2CC[NH+](CCCNC(=O)[C@@H](N)CC(N)=O)CC2)cc1 ZINC000269708184 483478148 /nfs/dbraw/zinc/47/81/48/483478148.db2.gz NILNDABUBWKYLV-INIZCTEOSA-N 1 0 363.462 -0.474 20 10 FBCDRO COc1ccc(N2CC[NH+](CCCNC(=O)[C@H](N)CC(N)=O)CC2)cc1 ZINC000269708187 483477589 /nfs/dbraw/zinc/47/75/89/483477589.db2.gz NILNDABUBWKYLV-MRXNPFEDSA-N 1 0 363.462 -0.474 20 10 FBCDRO C[NH+]1CCN(CCNC(=O)c2cc(NS(C)(=O)=O)ccc2O)CC1 ZINC000271233574 483539644 /nfs/dbraw/zinc/53/96/44/483539644.db2.gz VNNKOCAYQRFQSP-UHFFFAOYSA-N 1 0 356.448 -0.259 20 10 FBCDRO COc1ccc(O)c(C[NH2+][C@@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)c1 ZINC000271918449 483566541 /nfs/dbraw/zinc/56/65/41/483566541.db2.gz ZLAGMSHRYAMMDO-CABCVRRESA-N 1 0 356.444 -0.012 20 10 FBCDRO COc1ccc(O)c(C[NH2+][C@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)c1 ZINC000271918450 483566725 /nfs/dbraw/zinc/56/67/25/483566725.db2.gz ZLAGMSHRYAMMDO-GJZGRUSLSA-N 1 0 356.444 -0.012 20 10 FBCDRO COc1ccc(O)c(C[NH2+][C@@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)c1 ZINC000271918451 483566853 /nfs/dbraw/zinc/56/68/53/483566853.db2.gz ZLAGMSHRYAMMDO-HUUCEWRRSA-N 1 0 356.444 -0.012 20 10 FBCDRO COc1ccc(O)c(C[NH2+][C@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)c1 ZINC000271918452 483566826 /nfs/dbraw/zinc/56/68/26/483566826.db2.gz ZLAGMSHRYAMMDO-LSDHHAIUSA-N 1 0 356.444 -0.012 20 10 FBCDRO COCCN1C(=O)C(=CNNc2cccc(OC)[nH+]2)C(=O)NC1=S ZINC000272420079 483581124 /nfs/dbraw/zinc/58/11/24/483581124.db2.gz QCNBUHNSOZTOKC-HJWRWDBZSA-N 1 0 351.388 -0.220 20 10 FBCDRO COCCN1C(=O)C(=CNNc2ccc(OC)c[nH+]2)C(=O)NC1=S ZINC000275429860 483673051 /nfs/dbraw/zinc/67/30/51/483673051.db2.gz GAUBCYQHXALCIA-NTMALXAHSA-N 1 0 351.388 -0.220 20 10 FBCDRO COC(=O)CN(CCN1CC[NH+](C)CC1)C(=O)c1cccc(O)c1O ZINC000281619244 483686410 /nfs/dbraw/zinc/68/64/10/483686410.db2.gz FRWKILCBRZPQCU-UHFFFAOYSA-N 1 0 351.403 -0.040 20 10 FBCDRO COc1ccc(N2CCN(C(=O)C[N@@H+]3CC[C@](O)(C(N)=O)C3)CC2)cc1 ZINC000285169383 483713428 /nfs/dbraw/zinc/71/34/28/483713428.db2.gz UYTKVLNIPQMMKP-GOSISDBHSA-N 1 0 362.430 -0.734 20 10 FBCDRO COc1ccc(N2CCN(C(=O)C[N@@H+]3CC[C@@](O)(C(N)=O)C3)CC2)cc1 ZINC000285169394 483713519 /nfs/dbraw/zinc/71/35/19/483713519.db2.gz UYTKVLNIPQMMKP-SFHVURJKSA-N 1 0 362.430 -0.734 20 10 FBCDRO CN(C)c1ccc(CNC(=O)C(=O)NC[C@H]2C[N@H+](C)CCN2C)cc1F ZINC000285693229 483721941 /nfs/dbraw/zinc/72/19/41/483721941.db2.gz KQEDPADIROZMON-AWEZNQCLSA-N 1 0 365.453 -0.130 20 10 FBCDRO CN(C)c1ccc(CNC(=O)C(=O)NC[C@@H]2C[N@H+](C)CCN2C)cc1F ZINC000285693233 483722164 /nfs/dbraw/zinc/72/21/64/483722164.db2.gz KQEDPADIROZMON-CQSZACIVSA-N 1 0 365.453 -0.130 20 10 FBCDRO CCOC(=O)c1cnn2c1[nH]c(C[NH+]1[C@@H](CO)CC[C@@H]1CO)cc2=O ZINC000287219317 483749522 /nfs/dbraw/zinc/74/95/22/483749522.db2.gz FICOBAPLPRMDQX-VXGBXAGGSA-N 1 0 350.375 -0.071 20 10 FBCDRO CCOC(=O)c1cnn2c1[nH]c(C[N@@H+]1CC[C@@H]3C(=O)NC(=O)[C@@H]3C1)cc2=O ZINC000367833033 483915600 /nfs/dbraw/zinc/91/56/00/483915600.db2.gz QNIVGXMZHIMURB-CMPLNLGQSA-N 1 0 373.369 -0.294 20 10 FBCDRO CCOC(=O)c1cnn2c1[nH]c(C[N@@H+]1CC[C@@H]3C(=O)NC(=O)[C@H]3C1)cc2=O ZINC000367833034 483915540 /nfs/dbraw/zinc/91/55/40/483915540.db2.gz QNIVGXMZHIMURB-JQWIXIFHSA-N 1 0 373.369 -0.294 20 10 FBCDRO CCOC(=O)c1cnn2c1[nH]c(C[N@@H+]1CC[C@H]3C(=O)NC(=O)[C@H]3C1)cc2=O ZINC000367833035 483915586 /nfs/dbraw/zinc/91/55/86/483915586.db2.gz QNIVGXMZHIMURB-PWSUYJOCSA-N 1 0 373.369 -0.294 20 10 FBCDRO CCOC(=O)c1cnn2c1[nH]c(C[N@@H+]1CC[C@H]3C(=O)NC(=O)[C@@H]3C1)cc2=O ZINC000367833036 483915035 /nfs/dbraw/zinc/91/50/35/483915035.db2.gz QNIVGXMZHIMURB-ZYHUDNBSSA-N 1 0 373.369 -0.294 20 10 FBCDRO Cc1c2ccccc2n(C)c1CNC(=O)C(=O)NCC(=O)N1CC[NH2+]CC1 ZINC000581419576 484326568 /nfs/dbraw/zinc/32/65/68/484326568.db2.gz ZSWPQOJPLDSVCE-UHFFFAOYSA-N 1 0 371.441 -0.349 20 10 FBCDRO CC(C)CN1C(=O)C(=CNCCC[NH+]2CCN(C)CC2)C(=O)NC1=S ZINC000730971038 660142291 /nfs/dbraw/zinc/14/22/91/660142291.db2.gz REDMFAJXSQXRCT-SDNWHVSQSA-N 1 0 367.519 -0.003 20 10 FBCDRO COc1ccc(N2CCN(C[C@H](O)C[NH+](CCO)CCO)CC2)cc1 ZINC000754028540 660653630 /nfs/dbraw/zinc/65/36/30/660653630.db2.gz YMNWQRRIJUFKMD-KRWDZBQOSA-N 1 0 353.463 -0.535 20 10 FBCDRO COc1ccc(N2CCN(C[C@@H](O)C[NH+](CCO)CCO)CC2)cc1 ZINC000754028542 660653588 /nfs/dbraw/zinc/65/35/88/660653588.db2.gz YMNWQRRIJUFKMD-QGZVFWFLSA-N 1 0 353.463 -0.535 20 10 FBCDRO COc1ccc(N2CCN(C[C@@H](O)C[N@H+]3C[C@@H](O)[C@@H](O)C3)CC2)cc1 ZINC000754049110 660654031 /nfs/dbraw/zinc/65/40/31/660654031.db2.gz HMZZSXJNYLVNAN-NXHRZFHOSA-N 1 0 351.447 -0.785 20 10 FBCDRO COc1ccc(N2CCN(C[C@H](O)C[N@H+]3C[C@@H](O)[C@@H](O)C3)CC2)cc1 ZINC000754049117 660654047 /nfs/dbraw/zinc/65/40/47/660654047.db2.gz HMZZSXJNYLVNAN-RYQLBKOJSA-N 1 0 351.447 -0.785 20 10 FBCDRO COc1ccc(N2CCN(C[C@@H](O)C[NH2+]CCNC(C)=O)CC2)cc1 ZINC000758183656 660683851 /nfs/dbraw/zinc/68/38/51/660683851.db2.gz BZVFUEOLXNMQKL-KRWDZBQOSA-N 1 0 350.463 -0.096 20 10 FBCDRO COc1ccc(N2CCN(C[C@H](O)C[NH2+]CCNC(C)=O)CC2)cc1 ZINC000758183659 660683699 /nfs/dbraw/zinc/68/36/99/660683699.db2.gz BZVFUEOLXNMQKL-QGZVFWFLSA-N 1 0 350.463 -0.096 20 10 FBCDRO CS(=O)(=O)Nc1ccc(O)c(C(=O)NC[C@@H]2C[N@@H+]3CCN2CCC3)c1 ZINC000774272105 660799437 /nfs/dbraw/zinc/79/94/37/660799437.db2.gz BYRBMDPPYWESPM-CYBMUJFWSA-N 1 0 368.459 -0.117 20 10 FBCDRO CS(=O)(=O)Nc1ccc(O)c(C(=O)NC[C@H]2C[N@@H+]3CCN2CCC3)c1 ZINC000774272111 660799406 /nfs/dbraw/zinc/79/94/06/660799406.db2.gz BYRBMDPPYWESPM-ZDUSSCGKSA-N 1 0 368.459 -0.117 20 10 FBCDRO CNC(=O)CN(C)C[C@H](O)C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000779220467 660833336 /nfs/dbraw/zinc/83/33/36/660833336.db2.gz VZORHRXKLSKBRR-INIZCTEOSA-N 1 0 350.463 -0.144 20 10 FBCDRO CNC(=O)CN(C)C[C@@H](O)C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000779220468 660833288 /nfs/dbraw/zinc/83/32/88/660833288.db2.gz VZORHRXKLSKBRR-MRXNPFEDSA-N 1 0 350.463 -0.144 20 10 FBCDRO CCN(CC(N)=O)C[C@H](O)C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000789518117 660900436 /nfs/dbraw/zinc/90/04/36/660900436.db2.gz OIEKZTIABROZFA-INIZCTEOSA-N 1 0 350.463 -0.015 20 10 FBCDRO CCN(CC(N)=O)C[C@@H](O)C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000789518118 660900249 /nfs/dbraw/zinc/90/02/49/660900249.db2.gz OIEKZTIABROZFA-MRXNPFEDSA-N 1 0 350.463 -0.015 20 10 FBCDRO COc1ccc(N2CCN(C[C@@H](O)C[N@H+](C)CCC(N)=O)CC2)cc1 ZINC000796591458 660946301 /nfs/dbraw/zinc/94/63/01/660946301.db2.gz UOCHEYSBBDWRAJ-INIZCTEOSA-N 1 0 350.463 -0.015 20 10 FBCDRO COc1ccc(N2CCN(C[C@H](O)C[N@H+](C)CCC(N)=O)CC2)cc1 ZINC000796591460 660946312 /nfs/dbraw/zinc/94/63/12/660946312.db2.gz UOCHEYSBBDWRAJ-MRXNPFEDSA-N 1 0 350.463 -0.015 20 10 FBCDRO CS(=O)(=O)Nc1ccc(O)c(C(=O)N[C@@H](CO)C[NH+]2CCCC2)c1 ZINC000816626055 661037310 /nfs/dbraw/zinc/03/73/10/661037310.db2.gz TWGOYDLJYHBSFP-GFCCVEGCSA-N 1 0 357.432 -0.050 20 10 FBCDRO CS(=O)(=O)Nc1ccc(O)c(C(=O)N[C@H](CO)C[NH+]2CCCC2)c1 ZINC000816626056 661037350 /nfs/dbraw/zinc/03/73/50/661037350.db2.gz TWGOYDLJYHBSFP-LBPRGKRZSA-N 1 0 357.432 -0.050 20 10 FBCDRO COc1ccc(N2CCN(C[C@@H](O)C[NH2+]CC(=O)N(C)C)CC2)cc1 ZINC000818940873 661064843 /nfs/dbraw/zinc/06/48/43/661064843.db2.gz IQTKNRSZCGWYSJ-INIZCTEOSA-N 1 0 350.463 -0.144 20 10 FBCDRO COc1ccc(N2CCN(C[C@H](O)C[NH2+]CC(=O)N(C)C)CC2)cc1 ZINC000818940874 661064846 /nfs/dbraw/zinc/06/48/46/661064846.db2.gz IQTKNRSZCGWYSJ-MRXNPFEDSA-N 1 0 350.463 -0.144 20 10 FBCDRO COc1ccc(N2CCN(C[C@@H](O)C[NH2+]CCS(C)(=O)=O)CC2)cc1 ZINC000818963548 661064768 /nfs/dbraw/zinc/06/47/68/661064768.db2.gz VCRODZKGAHAUSU-INIZCTEOSA-N 1 0 371.503 -0.188 20 10 FBCDRO COc1ccc(N2CCN(C[C@H](O)C[NH2+]CCS(C)(=O)=O)CC2)cc1 ZINC000818963549 661064896 /nfs/dbraw/zinc/06/48/96/661064896.db2.gz VCRODZKGAHAUSU-MRXNPFEDSA-N 1 0 371.503 -0.188 20 10 FBCDRO O=C(CCOC1C[NH2+]C1)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC000827388402 661118871 /nfs/dbraw/zinc/11/88/71/661118871.db2.gz GMISPEWYACTWRR-UHFFFAOYSA-N 1 0 367.471 -0.084 20 10 FBCDRO O=C(C[C@H]1C[NH2+]CCO1)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC000827389089 661118917 /nfs/dbraw/zinc/11/89/17/661118917.db2.gz KPYLVGVNTBCJJS-INIZCTEOSA-N 1 0 367.471 -0.084 20 10 FBCDRO O=C(C[C@@H]1C[NH2+]CCO1)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC000827389091 661118781 /nfs/dbraw/zinc/11/87/81/661118781.db2.gz KPYLVGVNTBCJJS-MRXNPFEDSA-N 1 0 367.471 -0.084 20 10 FBCDRO CO[C@H](C[NH3+])CC(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC000827389717 661118820 /nfs/dbraw/zinc/11/88/20/661118820.db2.gz NETUZTIJWIAWDI-HNNXBMFYSA-N 1 0 355.460 -0.099 20 10 FBCDRO CO[C@@H](C[NH3+])CC(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC000827389719 661118696 /nfs/dbraw/zinc/11/86/96/661118696.db2.gz NETUZTIJWIAWDI-OAHLLOKOSA-N 1 0 355.460 -0.099 20 10 FBCDRO O=C(NCc1ccc(N2CCS(=O)(=O)CC2)cc1)[C@@H]1C[NH2+]CCO1 ZINC000827390326 661118828 /nfs/dbraw/zinc/11/88/28/661118828.db2.gz QJHSUMVHAFHKKM-HNNXBMFYSA-N 1 0 353.444 -0.474 20 10 FBCDRO O=C(NCc1ccc(N2CCS(=O)(=O)CC2)cc1)[C@H]1C[NH2+]CCO1 ZINC000827390336 661118728 /nfs/dbraw/zinc/11/87/28/661118728.db2.gz QJHSUMVHAFHKKM-OAHLLOKOSA-N 1 0 353.444 -0.474 20 10 FBCDRO COCC[NH2+]CC(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC000827391183 661118802 /nfs/dbraw/zinc/11/88/02/661118802.db2.gz YDSLJAYKLKYDSU-UHFFFAOYSA-N 1 0 355.460 -0.226 20 10 FBCDRO O=C(C[C@H]1COCC[NH2+]1)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC000827394771 661118792 /nfs/dbraw/zinc/11/87/92/661118792.db2.gz CTWAMWARQVLTMP-HNNXBMFYSA-N 1 0 367.471 -0.084 20 10 FBCDRO O=C(C[C@@H]1COCC[NH2+]1)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC000827394772 661118685 /nfs/dbraw/zinc/11/86/85/661118685.db2.gz CTWAMWARQVLTMP-OAHLLOKOSA-N 1 0 367.471 -0.084 20 10 FBCDRO COC1(C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)CS(=O)(=O)C1 ZINC000829297039 661132456 /nfs/dbraw/zinc/13/24/56/661132456.db2.gz UVUZIIJBVUEOKF-UHFFFAOYSA-N 1 0 367.471 -0.132 20 10 FBCDRO COCCCS(=O)(=O)NCC(=O)NC[C@H]([NH3+])c1ccc(N(C)C)cc1 ZINC000832267630 661155379 /nfs/dbraw/zinc/15/53/79/661155379.db2.gz YAQOXOHWZZOIOF-HNNXBMFYSA-N 1 0 372.491 -0.176 20 10 FBCDRO COCCCS(=O)(=O)NCC(=O)NC[C@@H]([NH3+])c1ccc(N(C)C)cc1 ZINC000832267631 661155496 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355.460 -0.069 20 10 FBCDRO COc1ccc(N2CCN(C(=O)C(=O)N(C)CC[NH3+])CC2)c(OC)c1 ZINC000868390218 661471900 /nfs/dbraw/zinc/47/19/00/661471900.db2.gz GHKRVPRVZMOUMY-UHFFFAOYSA-N 1 0 350.419 -0.231 20 10 FBCDRO COc1ccc(N2CCN(C[C@@H](O)C[NH2+][C@@H]3COC[C@@H]3O)CC2)cc1 ZINC000872218280 661493641 /nfs/dbraw/zinc/49/36/41/661493641.db2.gz LTJTZPOBCBQEQH-JQHSSLGASA-N 1 0 351.447 -0.473 20 10 FBCDRO COc1ccc(N2CCN(C[C@H](O)C[NH2+][C@@H]3COC[C@@H]3O)CC2)cc1 ZINC000872218284 661493568 /nfs/dbraw/zinc/49/35/68/661493568.db2.gz LTJTZPOBCBQEQH-NXHRZFHOSA-N 1 0 351.447 -0.473 20 10 FBCDRO COc1ccc(N2CCN(C[C@H](O)C[NH2+]C[C@H](O)[C@@H](C)O)CC2)cc1 ZINC000872224640 661493593 /nfs/dbraw/zinc/49/35/93/661493593.db2.gz HNWRQWJUEWVVAT-KYJSFNMBSA-N 1 0 353.463 -0.491 20 10 FBCDRO COc1ccc(N2CCN(C[C@H](O)C[NH2+]C[C@H](O)[C@H](C)O)CC2)cc1 ZINC000872224641 661493670 /nfs/dbraw/zinc/49/36/70/661493670.db2.gz HNWRQWJUEWVVAT-LESCRADOSA-N 1 0 353.463 -0.491 20 10 FBCDRO COc1ccc(N2CCN(C[C@H](O)C[NH2+]C[C@@H](O)[C@@H](C)O)CC2)cc1 ZINC000872224642 661493734 /nfs/dbraw/zinc/49/37/34/661493734.db2.gz HNWRQWJUEWVVAT-QGPMSJSTSA-N 1 0 353.463 -0.491 20 10 FBCDRO COc1ccc(N2CCN(C[C@H](O)C[NH2+]C[C@@H](O)[C@H](C)O)CC2)cc1 ZINC000872224643 661493632 /nfs/dbraw/zinc/49/36/32/661493632.db2.gz HNWRQWJUEWVVAT-YXJHDRRASA-N 1 0 353.463 -0.491 20 10 FBCDRO C[C@@]1(C(=O)NCc2ccc(N3CCS(=O)(=O)CC3)cc2)C[NH2+]CCO1 ZINC000876729457 661536340 /nfs/dbraw/zinc/53/63/40/661536340.db2.gz NVLDFNUNOMXPPL-KRWDZBQOSA-N 1 0 367.471 -0.084 20 10 FBCDRO C[C@]1(C(=O)NCc2ccc(N3CCS(=O)(=O)CC3)cc2)C[NH2+]CCO1 ZINC000876729458 661536237 /nfs/dbraw/zinc/53/62/37/661536237.db2.gz NVLDFNUNOMXPPL-QGZVFWFLSA-N 1 0 367.471 -0.084 20 10 FBCDRO C[C@@H](NS(C)(=O)=O)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000881849599 661563485 /nfs/dbraw/zinc/56/34/85/661563485.db2.gz GIYSNIONYZFDKV-CYBMUJFWSA-N 1 0 354.476 -0.008 20 10 FBCDRO C[C@H](NS(C)(=O)=O)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000881849601 661563627 /nfs/dbraw/zinc/56/36/27/661563627.db2.gz GIYSNIONYZFDKV-ZDUSSCGKSA-N 1 0 354.476 -0.008 20 10 FBCDRO C[NH+]1CCN(c2ccc(CNC(=O)CCNS(C)(=O)=O)cc2)CC1 ZINC000881850102 661563601 /nfs/dbraw/zinc/56/36/01/661563601.db2.gz NRTUIVRMQDDZQZ-UHFFFAOYSA-N 1 0 354.476 -0.006 20 10 FBCDRO CCS(=O)(=O)NCC(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000881850595 661563527 /nfs/dbraw/zinc/56/35/27/661563527.db2.gz ZFMOUIAXNWLVKP-UHFFFAOYSA-N 1 0 354.476 -0.006 20 10 FBCDRO CN(CC(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1)S(C)(=O)=O ZINC000881851714 661563637 /nfs/dbraw/zinc/56/36/37/661563637.db2.gz PBKXOFRIJPGPEF-UHFFFAOYSA-N 1 0 354.476 -0.054 20 10 FBCDRO CN(C)S(=O)(=O)CC(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000881852399 661563466 /nfs/dbraw/zinc/56/34/66/661563466.db2.gz OOWHQLKEWBXRIJ-UHFFFAOYSA-N 1 0 354.476 -0.054 20 10 FBCDRO CNS(=O)(=O)NCC(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000881853770 661563614 /nfs/dbraw/zinc/56/36/14/661563614.db2.gz KDZVVQMYWQWEHW-UHFFFAOYSA-N 1 0 355.464 -0.892 20 10 FBCDRO C[NH+]1CCN(c2ccc(CNC(=O)[C@@H]3CCS(=O)(=O)N3)cc2)CC1 ZINC000881854314 661563567 /nfs/dbraw/zinc/56/35/67/661563567.db2.gz BDUWVKQDDDINPG-HNNXBMFYSA-N 1 0 352.460 -0.254 20 10 FBCDRO C[NH+]1CCN(c2ccc(CNC(=O)[C@H]3CCS(=O)(=O)N3)cc2)CC1 ZINC000881854315 661563622 /nfs/dbraw/zinc/56/36/22/661563622.db2.gz BDUWVKQDDDINPG-OAHLLOKOSA-N 1 0 352.460 -0.254 20 10 FBCDRO C[NH+]1CCN(c2ccc(CNC(=O)NCCNS(C)(=O)=O)cc2)CC1 ZINC000883099785 661576158 /nfs/dbraw/zinc/57/61/58/661576158.db2.gz GLGDSEZGPHKEIN-UHFFFAOYSA-N 1 0 369.491 -0.213 20 10 FBCDRO CNS(=O)(=O)CCNC(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000883636718 661578561 /nfs/dbraw/zinc/57/85/61/661578561.db2.gz YFLCVUPZWYICTC-UHFFFAOYSA-N 1 0 369.491 -0.213 20 10 FBCDRO COc1ccc(N2CCN(C(=O)C(=O)NCCC[NH3+])CC2)c(OC)c1 ZINC000884673087 661594144 /nfs/dbraw/zinc/59/41/44/661594144.db2.gz MIXJOBINUQEKRZ-UHFFFAOYSA-N 1 0 350.419 -0.183 20 10 FBCDRO COc1ccc(N2CCN(C(=O)C(=O)NC[C@@H](C)[NH3+])CC2)c(OC)c1 ZINC000884685154 661594466 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CNS(=O)(=O)NCC(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+](C)C ZINC000891247036 657376462 /nfs/dbraw/zinc/37/64/62/657376462.db2.gz GTWCQZSGWGJPBM-AWEZNQCLSA-N 1 0 357.480 -0.475 20 10 FBCDRO CNS(=O)(=O)NCC(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+](C)C ZINC000891247038 657376450 /nfs/dbraw/zinc/37/64/50/657376450.db2.gz GTWCQZSGWGJPBM-CQSZACIVSA-N 1 0 357.480 -0.475 20 10 FBCDRO CN(C)c1ccc([C@H](CNC(=O)CNS(=O)(=O)N(C)C)[NH+](C)C)cc1 ZINC000891247250 657376337 /nfs/dbraw/zinc/37/63/37/657376337.db2.gz HSCUSSBFQIVFHG-HNNXBMFYSA-N 1 0 371.507 -0.133 20 10 FBCDRO CN(C)c1ccc([C@@H](CNC(=O)CNS(=O)(=O)N(C)C)[NH+](C)C)cc1 ZINC000891247252 657376421 /nfs/dbraw/zinc/37/64/21/657376421.db2.gz HSCUSSBFQIVFHG-OAHLLOKOSA-N 1 0 371.507 -0.133 20 10 FBCDRO C[NH+]1CCN(c2ccc(CN3CCN4[C@@H](CNS4(=O)=O)C3)cc2)CC1 ZINC000897279608 659879341 /nfs/dbraw/zinc/87/93/41/659879341.db2.gz UTNPUDCUBXYJQE-KRWDZBQOSA-N 1 0 365.503 -0.227 20 10 FBCDRO C[NH+]1CCN(c2ccc(CN3CCN4[C@H](CNS4(=O)=O)C3)cc2)CC1 ZINC000897279609 659879195 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COC[C@H]1C[NH2+]CCN1C(=O)C(=O)NCc1ccc(N(C)C)c(F)c1 ZINC000911114506 660062513 /nfs/dbraw/zinc/06/25/13/660062513.db2.gz RDHMQLBQDPNDOF-CYBMUJFWSA-N 1 0 352.410 -0.045 20 10 FBCDRO COC[C@@H]1C[NH2+]CCN1C(=O)C(=O)NCc1ccc(N(C)C)c(F)c1 ZINC000911114509 660062668 /nfs/dbraw/zinc/06/26/68/660062668.db2.gz RDHMQLBQDPNDOF-ZDUSSCGKSA-N 1 0 352.410 -0.045 20 10 FBCDRO CN(C)c1ccc(CNC(=O)C(=O)N2CCNCC[NH2+]CC2)cc1F ZINC000911115271 660062626 /nfs/dbraw/zinc/06/26/26/660062626.db2.gz UUWLNPOEQGMDDO-UHFFFAOYSA-N 1 0 351.426 -0.471 20 10 FBCDRO [NH3+]C1(CNC(=O)C(=O)NCc2ccc(N3CCOCC3)c(F)c2)CC1 ZINC000911247747 660066037 /nfs/dbraw/zinc/06/60/37/660066037.db2.gz QIUFJOLMKYXTOH-UHFFFAOYSA-N 1 0 350.394 -0.114 20 10 FBCDRO C[NH+]1CCN(c2ccc(CNC(=O)C3(S(N)(=O)=O)CC3)cc2)CC1 ZINC000918846913 660198083 /nfs/dbraw/zinc/19/80/83/660198083.db2.gz WAGQDYYEUOLRRN-UHFFFAOYSA-N 1 0 352.460 -0.124 20 10 FBCDRO CN(C)S(=O)(=O)NCC(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000918852583 660198343 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O=S(=O)(NCc1ccc(N2CCS(=O)(=O)CC2)cc1)C1C[NH2+]C1 ZINC000923603955 661168403 /nfs/dbraw/zinc/16/84/03/661168403.db2.gz QSIYGJATBCJRMD-UHFFFAOYSA-N 1 0 359.473 -0.687 20 10 FBCDRO COc1ccc(N2CCN(CCNS(=O)(=O)C3C[NH2+]C3)CC2)cc1 ZINC000923609379 661479288 /nfs/dbraw/zinc/47/92/88/661479288.db2.gz LZEUOEFISMCSLF-UHFFFAOYSA-N 1 0 354.476 -0.292 20 10 FBCDRO O=S(=O)(NCc1ccc(N2CCC(O)CC2)cc1)N1CC[NH2+]CC1 ZINC000923659577 661541802 /nfs/dbraw/zinc/54/18/02/661541802.db2.gz XLXFVZFMRXULFY-UHFFFAOYSA-N 1 0 354.476 -0.113 20 10 FBCDRO COc1ccc(N2CCN(S(=O)(=O)N3CC[NH2+]CC3)CC2)c(OC)c1 ZINC000923665629 661543818 /nfs/dbraw/zinc/54/38/18/661543818.db2.gz OENPVXANSZZHGZ-UHFFFAOYSA-N 1 0 370.475 -0.024 20 10 FBCDRO C[NH+]1CCN(c2ccc(CNC(=O)N3CC(S(N)(=O)=O)C3)cc2)CC1 ZINC000924008502 661635682 /nfs/dbraw/zinc/63/56/82/661635682.db2.gz SORVZVHPYICWTC-UHFFFAOYSA-N 1 0 367.475 -0.379 20 10 FBCDRO COCCN1C(=O)C(=CNNc2[nH+]ncc(N)c2Cl)C(=O)NC1=S ZINC001116286275 842922385 /nfs/dbraw/zinc/92/23/85/842922385.db2.gz 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C[NH+](C)CC(=O)N[C@H]1CC[C@H](NC(=O)CN2C(=O)CSC2=S)CC1 ZINC001144852602 839895010 /nfs/dbraw/zinc/89/50/10/839895010.db2.gz GDXOOTZEVRGWID-XYPYZODXSA-N 1 0 372.516 -0.048 20 10 FBCDRO CCOC(=O)[C@]12CN(C(=O)CN3C(=O)CSC3=S)C[C@H]1C[NH2+]CC2 ZINC001160805532 843909447 /nfs/dbraw/zinc/90/94/47/843909447.db2.gz BAVLMEUVOYZYMI-MEBBXXQBSA-N 1 0 371.484 -0.152 20 10 FBCDRO CS(=O)(=O)N(CC[NH3+])CC(=O)N1CCCc2cc(O)c(O)cc2C1 ZINC001160924227 843912298 /nfs/dbraw/zinc/91/22/98/843912298.db2.gz FMEDXVSIIMOCLA-UHFFFAOYSA-N 1 0 357.432 -0.407 20 10 FBCDRO CNC(=O)CN1CCO[C@H]2CN(Cc3cc(O)c(O)c(OC)c3)C[C@H]21 ZINC001204348887 843968198 /nfs/dbraw/zinc/96/81/98/843968198.db2.gz QHGBCKRLILTXDU-DOMZBBRYSA-N 1 0 351.403 -0.263 20 10 FBCDRO CN1CCN(c2ccc(CN3C[C@@H]([NH3+])[C@H](O)C3)c(S(C)(=O)=O)c2)CC1 ZINC001205370151 843970259 /nfs/dbraw/zinc/97/02/59/843970259.db2.gz PGUKOPGZXAHAJA-HZPDHXFCSA-N 1 0 368.503 -0.654 20 10 FBCDRO O=C(NC[C@]1(O)CC[NH2+]C[C@@H]1F)c1cc2cc(O)c(O)cc2oc1=O ZINC001219630796 844938960 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367.471 -0.147 20 10 FBCDRO COC(=O)[C@H]1CN(Cc2ccc(N3CCS(=O)(=O)CC3)cc2)C[C@@H]1[NH3+] ZINC001236352775 846034369 /nfs/dbraw/zinc/03/43/69/846034369.db2.gz NAOLVUOOEOQENX-HOTGVXAUSA-N 1 0 367.471 -0.147 20 10 FBCDRO COC(=O)[C@@H]1CN(Cc2ccc(N3CCS(=O)(=O)CC3)cc2)C[C@H]1[NH3+] ZINC001236352777 846034130 /nfs/dbraw/zinc/03/41/30/846034130.db2.gz NAOLVUOOEOQENX-HZPDHXFCSA-N 1 0 367.471 -0.147 20 10 FBCDRO COC(=O)[C@H]1CN(Cc2ccc(N3CCS(=O)(=O)CC3)cc2)C[C@H]1[NH3+] ZINC001236352779 846034049 /nfs/dbraw/zinc/03/40/49/846034049.db2.gz NAOLVUOOEOQENX-JKSUJKDBSA-N 1 0 367.471 -0.147 20 10 FBCDRO C[NH+]1CCN(c2ccc(CNS(=O)(=O)CS(C)(=O)=O)cc2)CC1 ZINC001260597129 846474095 /nfs/dbraw/zinc/47/40/95/846474095.db2.gz UIHWROKUXVYIFS-UHFFFAOYSA-N 1 0 361.489 -0.140 20 10 FBCDRO O=C(NCc1ccc(N2CCS(=O)(=O)CC2)cc1)NCC1C[NH2+]C1 ZINC001261632269 846584742 /nfs/dbraw/zinc/58/47/42/846584742.db2.gz VPOHICCJGVQWFC-UHFFFAOYSA-N 1 0 352.460 -0.060 20 10 FBCDRO C[NH+]1CCN(c2ccc(CNC(=O)[C@@H]3CNCCS3(=O)=O)cc2)CC1 ZINC001263181970 846760231 /nfs/dbraw/zinc/76/02/31/846760231.db2.gz BOGUMYUUKDHZQH-INIZCTEOSA-N 1 0 366.487 -0.559 20 10 FBCDRO C[NH+]1CCN(c2ccc(CNC(=O)[C@H]3CNCCS3(=O)=O)cc2)CC1 ZINC001263181971 846760100 /nfs/dbraw/zinc/76/01/00/846760100.db2.gz BOGUMYUUKDHZQH-MRXNPFEDSA-N 1 0 366.487 -0.559 20 10 FBCDRO C[NH+](C)CCN1C[C@@H]2CN(C(=O)CN3C(=O)CSC3=S)C[C@H](C1)O2 ZINC001269897189 836138921 /nfs/dbraw/zinc/13/89/21/836138921.db2.gz CGLVXMDRSTXKLJ-TXEJJXNPSA-N 1 0 372.516 -0.680 20 10 FBCDRO C[N@@H+]1CCN(C(=O)CN2C(=O)CSC2=S)C[C@]2(CCCC(=O)N2)C1 ZINC001269897200 836138879 /nfs/dbraw/zinc/13/88/79/836138879.db2.gz CUGOQXGKXDVOMF-HNNXBMFYSA-N 1 0 370.500 -0.340 20 10 FBCDRO C[N@@H+]1CCN(C(=O)CN2C(=O)CSC2=S)C[C@@]2(CCCC(=O)N2)C1 ZINC001269897201 836138797 /nfs/dbraw/zinc/13/87/97/836138797.db2.gz CUGOQXGKXDVOMF-OAHLLOKOSA-N 1 0 370.500 -0.340 20 10 FBCDRO O=C(CN1C(=O)CSC1=S)N1CC2(CN(Cc3cn[nH]c3)C2)C1 ZINC001269897607 836138929 /nfs/dbraw/zinc/13/89/29/836138929.db2.gz 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CN(C)C(=O)C[N@@H+]1CCC2(CN(C(=O)CN3C(=O)CSC3=S)C2)C1 ZINC001269898295 836138831 /nfs/dbraw/zinc/13/88/31/836138831.db2.gz QSDFRELZHBHGKZ-UHFFFAOYSA-N 1 0 370.500 -0.531 20 10 FBCDRO O=C(CN1C(=O)CSC1=S)N1CC2(C1)C[NH+](CCn1ccnc1)C2 ZINC001269898596 836139420 /nfs/dbraw/zinc/13/94/20/836139420.db2.gz VITZBIRABRNHAP-UHFFFAOYSA-N 1 0 365.484 -0.112 20 10 FBCDRO C[NH+](C)CCN1C[C@H]2C[C@@H](C1)N(C(=O)CN1C(=O)CSC1=S)C2 ZINC001269898670 836139462 /nfs/dbraw/zinc/13/94/62/836139462.db2.gz YGWYNPJKTCQVLJ-NEPJUHHUSA-N 1 0 356.517 -0.059 20 10 FBCDRO C[NH+](C)CCN1C[C@@H]2CCN(C(=O)CN3C(=O)CSC3=S)[C@@H]2C1 ZINC001269898675 836139335 /nfs/dbraw/zinc/13/93/35/836139335.db2.gz YTTAVKVAFLUZPZ-NWDGAFQWSA-N 1 0 356.517 -0.059 20 10 FBCDRO C[NH+](C)CCN1CCO[C@H]2CN(C(=O)c3ccc(O)c(O)c3O)C[C@@H]21 ZINC001272047828 836436695 /nfs/dbraw/zinc/43/66/95/836436695.db2.gz BLTYTYWVFHDRSP-JSGCOSHPSA-N 1 0 351.403 -0.110 20 10 FBCDRO C[NH+](C)CCN1CCO[C@H]2CN(C(=O)c3ccc(O)c(O)c3O)C[C@H]21 ZINC001272047829 836437022 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RPTZKIPGQVNNMH-TXEJJXNPSA-N 1 0 351.403 -0.110 20 10 FBCDRO C[NH+](C)CCN1C[C@@H]2CN(C(=O)c3ccc(O)c(O)c3O)C[C@H](C1)O2 ZINC001272049569 836436684 /nfs/dbraw/zinc/43/66/84/836436684.db2.gz SEZJVXOPSUCHDP-TXEJJXNPSA-N 1 0 351.403 -0.110 20 10 FBCDRO C[NH+](C)CCN1CC2(CN(Cc3c(O)cc(O)cc3O)C2)OCC1=O ZINC001276553081 844077387 /nfs/dbraw/zinc/07/73/87/844077387.db2.gz IVDKCAAIFUEJEZ-UHFFFAOYSA-N 1 0 351.403 -0.222 20 10 FBCDRO C[NH+](C)CCN1CC2(CN(Cc3cc(O)c(O)cc3O)C2)OCC1=O ZINC001276780774 844703791 /nfs/dbraw/zinc/70/37/91/844703791.db2.gz QJNLCHQVGKHBFN-UHFFFAOYSA-N 1 0 351.403 -0.222 20 10 FBCDRO C[NH+](C)CCN1C(=O)COCC12CN(Cc1cc(O)c(O)cc1O)C2 ZINC001276781592 844703666 /nfs/dbraw/zinc/70/36/66/844703666.db2.gz ZOSZVNHXCAZJPR-UHFFFAOYSA-N 1 0 351.403 -0.222 20 10 FBCDRO C[NH+](C)CCN1CC2(CN(Cc3cc(O)c(O)c(O)c3)C2)OCC1=O ZINC001278043277 846035773 /nfs/dbraw/zinc/03/57/73/846035773.db2.gz GROZIJSSKTWIFW-UHFFFAOYSA-N 1 0 351.403 -0.222 20 10 FBCDRO C[NH+](C)CCN1C(=O)COCC12CN(Cc1cc(O)c(O)c(O)c1)C2 ZINC001278043301 846035815 /nfs/dbraw/zinc/03/58/15/846035815.db2.gz HABDFAMMDYHBJN-UHFFFAOYSA-N 1 0 351.403 -0.222 20 10 FBCDRO CN(C)C(=O)CN1C[C@@H]2COC[C@H](C1)N2Cc1c(O)cc(O)cc1O ZINC001278427929 846093809 /nfs/dbraw/zinc/09/38/09/846093809.db2.gz GKCBLAVHKWNDQO-TXEJJXNPSA-N 1 0 351.403 -0.223 20 10 FBCDRO CN(C)S(=O)(=O)N1CCO[C@H]2C[N@H+](Cc3c(O)cc(O)cc3O)C[C@H]21 ZINC001278428561 846094815 /nfs/dbraw/zinc/09/48/15/846094815.db2.gz PRQAPQAIZFMTFU-DOMZBBRYSA-N 1 0 373.431 -0.505 20 10 FBCDRO CN(C)S(=O)(=O)N1CCO[C@H]2C[N@H+](Cc3c(O)cc(O)cc3O)C[C@@H]21 ZINC001278428562 846094703 /nfs/dbraw/zinc/09/47/03/846094703.db2.gz PRQAPQAIZFMTFU-WFASDCNBSA-N 1 0 373.431 -0.505 20 10 FBCDRO CN(C)C(=O)CN1CCO[C@H]2C[N@H+](Cc3c(O)cc(O)cc3O)C[C@@H]21 ZINC001278428754 846094848 /nfs/dbraw/zinc/09/48/48/846094848.db2.gz UTBLDEPJSZFWSL-BBRMVZONSA-N 1 0 351.403 -0.223 20 10 FBCDRO CN(C)C(=O)CN1CCO[C@H]2C[N@H+](Cc3c(O)cc(O)cc3O)C[C@H]21 ZINC001278428755 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355.416 -0.033 20 10 FBCDRO CS(=O)(=O)Nc1ccc(O)c(C(=O)N2CC([NH2+][C@H]3CCOC3)C2)c1 ZINC001304085593 848143667 /nfs/dbraw/zinc/14/36/67/848143667.db2.gz UDTZXVOFOPMCSR-NSHDSACASA-N 1 0 355.416 -0.033 20 10 FBCDRO COc1ccc(N2CCN(C(=O)C(=O)N3CC[NH2+]CC3)CC2)cc1F ZINC001326472689 849266691 /nfs/dbraw/zinc/26/66/91/849266691.db2.gz RCCFQZIIUKCBBO-UHFFFAOYSA-N 1 0 350.394 -0.085 20 10 FBCDRO C[C@H](C[NH3+])NC(=O)C(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC001327516716 849439794 /nfs/dbraw/zinc/43/97/94/849439794.db2.gz VMDDTDAKNGVPQJ-GFCCVEGCSA-N 1 0 368.459 -0.999 20 10 FBCDRO COC(=O)C[C@H]([NH3+])C(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC001327865358 849493037 /nfs/dbraw/zinc/49/30/37/849493037.db2.gz QECFGNLKEMOGDH-AWEZNQCLSA-N 1 0 369.443 -0.572 20 10 FBCDRO C[NH+](C)CC[C@H](N)C(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC001327930011 849503485 /nfs/dbraw/zinc/50/34/85/849503485.db2.gz YAJJUVFMCIBVNN-INIZCTEOSA-N 1 0 368.503 -0.183 20 10 FBCDRO C[NH+](C)CC[C@@H](N)C(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC001327930012 849504052 /nfs/dbraw/zinc/50/40/52/849504052.db2.gz YAJJUVFMCIBVNN-MRXNPFEDSA-N 1 0 368.503 -0.183 20 10 FBCDRO [NH3+]CCN(CCO)C(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC001328350102 849566667 /nfs/dbraw/zinc/56/66/67/849566667.db2.gz LDBNYMBDYBTBHN-UHFFFAOYSA-N 1 0 370.475 -0.616 20 10 FBCDRO C[C@@H]([NH3+])CNC(=O)C(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC001328368452 849570194 /nfs/dbraw/zinc/57/01/94/849570194.db2.gz SXXYMVICCGWCBZ-GFCCVEGCSA-N 1 0 368.459 -0.999 20 10 FBCDRO C[C@H]([NH3+])CNC(=O)C(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC001328368453 849570086 /nfs/dbraw/zinc/57/00/86/849570086.db2.gz SXXYMVICCGWCBZ-LBPRGKRZSA-N 1 0 368.459 -0.999 20 10 FBCDRO COc1ccc(N2CCN(C(=O)C(=O)N[C@H]3CC[NH2+]C3)CC2)cc1F ZINC001328370078 849571000 /nfs/dbraw/zinc/57/10/00/849571000.db2.gz LLPOLOOKWWRYCU-LBPRGKRZSA-N 1 0 350.394 -0.039 20 10 FBCDRO O=C(CN1CC[NH2+]CC1)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC001330593643 849973584 /nfs/dbraw/zinc/97/35/84/849973584.db2.gz VVZRILJIVDBKRG-UHFFFAOYSA-N 1 0 366.487 -0.557 20 10 FBCDRO COc1ccc(N2CCN(C(=O)C(=O)N[C@@H]3CC[NH2+]C3)CC2)cc1F ZINC001331620469 850097799 /nfs/dbraw/zinc/09/77/99/850097799.db2.gz LLPOLOOKWWRYCU-GFCCVEGCSA-N 1 0 350.394 -0.039 20 10 FBCDRO C[NH+]1CCN(C2CN(C(=O)c3cc(NS(C)(=O)=O)ccc3O)C2)CC1 ZINC001332070925 850168087 /nfs/dbraw/zinc/16/80/87/850168087.db2.gz YONMXQHKNSRJDQ-UHFFFAOYSA-N 1 0 368.459 -0.165 20 10 FBCDRO COC(=O)CNC(=O)C[NH2+]Cc1ccc(N2CCN(C)CC2)c(F)c1 ZINC001333368525 850358833 /nfs/dbraw/zinc/35/88/33/850358833.db2.gz GNTYRQSPOYFARF-UHFFFAOYSA-N 1 0 352.410 -0.044 20 10 FBCDRO [NH3+]C[C@@H]1OCC[C@H]1C(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC001333636159 850397733 /nfs/dbraw/zinc/39/77/33/850397733.db2.gz PXTNAYVREHIPTD-CVEARBPZSA-N 1 0 367.471 -0.099 20 10 FBCDRO [NH3+]C[C@@H]1OCC[C@@H]1C(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC001333636162 850398122 /nfs/dbraw/zinc/39/81/22/850398122.db2.gz PXTNAYVREHIPTD-HOTGVXAUSA-N 1 0 367.471 -0.099 20 10 FBCDRO [NH3+]C[C@H]1OCC[C@H]1C(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC001333636166 850397291 /nfs/dbraw/zinc/39/72/91/850397291.db2.gz PXTNAYVREHIPTD-HZPDHXFCSA-N 1 0 367.471 -0.099 20 10 FBCDRO [NH3+]C[C@H]1OCC[C@@H]1C(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC001333636169 850397318 /nfs/dbraw/zinc/39/73/18/850397318.db2.gz PXTNAYVREHIPTD-JKSUJKDBSA-N 1 0 367.471 -0.099 20 10 FBCDRO CNC(=O)[C@H](C)[NH2+]C[C@@H](O)CN1CCN(c2ccc(OC)cc2)CC1 ZINC001336783918 850784211 /nfs/dbraw/zinc/78/42/11/850784211.db2.gz LKDGFBFWOQFZOY-GOEBONIOSA-N 1 0 350.463 -0.098 20 10 FBCDRO CNC(=O)[C@H](C)[NH2+]C[C@H](O)CN1CCN(c2ccc(OC)cc2)CC1 ZINC001336783921 850784774 /nfs/dbraw/zinc/78/47/74/850784774.db2.gz LKDGFBFWOQFZOY-HOCLYGCPSA-N 1 0 350.463 -0.098 20 10 FBCDRO CNC(=O)CC[NH2+]C[C@H](O)CN1CCN(c2ccc(OC)cc2)CC1 ZINC001338450114 850880403 /nfs/dbraw/zinc/88/04/03/850880403.db2.gz RZRULNXMGPOBKL-INIZCTEOSA-N 1 0 350.463 -0.096 20 10 FBCDRO CNC(=O)CC[NH2+]C[C@@H](O)CN1CCN(c2ccc(OC)cc2)CC1 ZINC001338450116 850880524 /nfs/dbraw/zinc/88/05/24/850880524.db2.gz RZRULNXMGPOBKL-MRXNPFEDSA-N 1 0 350.463 -0.096 20 10 FBCDRO C[NH2+]C[C@H](O)[C@H](C)C(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC001342012173 851186821 /nfs/dbraw/zinc/18/68/21/851186821.db2.gz RPXNMBPVZYKHRQ-BBRMVZONSA-N 1 0 369.487 -0.246 20 10 FBCDRO C[NH2+]C[C@H](O)[C@@H](C)C(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC001342012193 851187055 /nfs/dbraw/zinc/18/70/55/851187055.db2.gz RPXNMBPVZYKHRQ-CJNGLKHVSA-N 1 0 369.487 -0.246 20 10 FBCDRO C[NH2+]C[C@@H](O)[C@@H](C)C(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC001342012194 851186964 /nfs/dbraw/zinc/18/69/64/851186964.db2.gz RPXNMBPVZYKHRQ-CZUORRHYSA-N 1 0 369.487 -0.246 20 10 FBCDRO C[NH2+]C[C@@H](O)[C@H](C)C(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC001342012196 851186841 /nfs/dbraw/zinc/18/68/41/851186841.db2.gz RPXNMBPVZYKHRQ-XJKSGUPXSA-N 1 0 369.487 -0.246 20 10 FBCDRO C[C@]1(C(=O)NCc2ccc(N3CCS(=O)(=O)CC3)cc2)C[C@H](O)C[NH2+]1 ZINC001343865300 851445233 /nfs/dbraw/zinc/44/52/33/851445233.db2.gz BYFVJOSMEXEXJZ-DOTOQJQBSA-N 1 0 367.471 -0.350 20 10 FBCDRO C[C@]1(C(=O)NCc2ccc(N3CCS(=O)(=O)CC3)cc2)C[C@@H](O)C[NH2+]1 ZINC001343865302 851444871 /nfs/dbraw/zinc/44/48/71/851444871.db2.gz BYFVJOSMEXEXJZ-NVXWUHKLSA-N 1 0 367.471 -0.350 20 10 FBCDRO C[C@@]1(C(=O)NCc2ccc(N3CCS(=O)(=O)CC3)cc2)C[C@H](O)C[NH2+]1 ZINC001343865303 851445140 /nfs/dbraw/zinc/44/51/40/851445140.db2.gz BYFVJOSMEXEXJZ-RDJZCZTQSA-N 1 0 367.471 -0.350 20 10 FBCDRO C[C@@]1(C(=O)NCc2ccc(N3CCS(=O)(=O)CC3)cc2)C[C@@H](O)C[NH2+]1 ZINC001343865305 851445229 /nfs/dbraw/zinc/44/52/29/851445229.db2.gz BYFVJOSMEXEXJZ-WBVHZDCISA-N 1 0 367.471 -0.350 20 10 FBCDRO CCNC(=O)C[NH2+]C[C@H](O)CN1CCN(c2ccc(OC)cc2)CC1 ZINC001346236322 851673156 /nfs/dbraw/zinc/67/31/56/851673156.db2.gz DWXGTOIJTQCHOX-INIZCTEOSA-N 1 0 350.463 -0.096 20 10 FBCDRO CCNC(=O)C[NH2+]C[C@@H](O)CN1CCN(c2ccc(OC)cc2)CC1 ZINC001346236323 851673109 /nfs/dbraw/zinc/67/31/09/851673109.db2.gz DWXGTOIJTQCHOX-MRXNPFEDSA-N 1 0 350.463 -0.096 20 10 FBCDRO CNC(=O)[C@@H](C)[NH2+]C[C@@H](O)CN1CCN(c2ccc(OC)cc2)CC1 ZINC001346236861 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