smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(CCC(=O)N1CC[C@H]2[NH2+]CCCCC[C@H]21)Cc1cccnc1 ZINC000257343774 463788194 /nfs/dbraw/zinc/78/81/94/463788194.db2.gz ZUIXIFWIYMOWGV-QZTJIDSGSA-N 1 3 330.476 2.037 40 0 EEABHO CN1CCN(CCN[C@@H]2CC[N@@H+]3CCC[C@H]3C2)[C@@H](c2ccccc2)C1 ZINC000245338968 464471511 /nfs/dbraw/zinc/47/15/11/464471511.db2.gz PSGYVYOJTRTZGP-QHAWAJNXSA-N 1 3 342.531 2.192 40 0 EEABHO CN1CCN(CCN[C@@H]2CC[N@H+]3CCC[C@H]3C2)[C@@H](c2ccccc2)C1 ZINC000245338968 464471516 /nfs/dbraw/zinc/47/15/16/464471516.db2.gz PSGYVYOJTRTZGP-QHAWAJNXSA-N 1 3 342.531 2.192 40 0 EEABHO CN1CCC[C@@H](NC(=O)C2CC[NH+](Cc3ccc(F)cc3)CC2)C1 ZINC000012195150 462847639 /nfs/dbraw/zinc/84/76/39/462847639.db2.gz BFVSFTWBCZTGKR-GOSISDBHSA-N 1 3 333.451 2.248 40 0 EEABHO Cc1ccc(C[NH2+][C@H]2CCc3c(ccc(=O)n3CCN(C)C)C2)s1 ZINC000096189639 463201472 /nfs/dbraw/zinc/20/14/72/463201472.db2.gz QBASPQPKMDNTRL-INIZCTEOSA-N 1 3 345.512 2.427 40 0 EEABHO CN1CCN(CCN[C@@H]2CC[N@@H+]3CCC[C@@H]3C2)[C@H](c2ccccc2)C1 ZINC000096484314 463282401 /nfs/dbraw/zinc/28/24/01/463282401.db2.gz PSGYVYOJTRTZGP-NJYVYQBISA-N 1 3 342.531 2.192 40 0 EEABHO CN1CCN(CCN[C@@H]2CC[N@H+]3CCC[C@@H]3C2)[C@H](c2ccccc2)C1 ZINC000096484314 463282404 /nfs/dbraw/zinc/28/24/04/463282404.db2.gz PSGYVYOJTRTZGP-NJYVYQBISA-N 1 3 342.531 2.192 40 0 EEABHO CC(C)N1CCC([NH2+][C@@H](C)Cn2ncc3ccccc3c2=O)CC1 ZINC000097238299 463352965 /nfs/dbraw/zinc/35/29/65/463352965.db2.gz YRKBWBZAZMOSGC-HNNXBMFYSA-N 1 3 328.460 2.247 40 0 EEABHO CN1CCN([C@@H]2COC3(C2)CC[NH+](Cc2cccs2)CC3)CC1 ZINC000096048839 463152794 /nfs/dbraw/zinc/15/27/94/463152794.db2.gz ONPNBMVRPWPYMW-INIZCTEOSA-N 1 3 335.517 2.119 40 0 EEABHO Cc1ccc(C[NH+]2CCC3(C[C@@H](N4CCN(C)CC4)CO3)CC2)s1 ZINC000096048845 463153641 /nfs/dbraw/zinc/15/36/41/463153641.db2.gz OMSPEQSWXMTEGU-QGZVFWFLSA-N 1 3 349.544 2.427 40 0 EEABHO CN1CCC[C@@H]1CC[NH+]1CCC(C(=O)NCc2ccccc2)CC1 ZINC000096489059 463285650 /nfs/dbraw/zinc/28/56/50/463285650.db2.gz RCJDLHDRVJOOPQ-LJQANCHMSA-N 1 3 329.488 2.499 40 0 EEABHO Cc1ccc(C[NH+]2CCC3(C[C@H](N4CCN(C)CC4)CO3)CC2)s1 ZINC000096048844 463152869 /nfs/dbraw/zinc/15/28/69/463152869.db2.gz OMSPEQSWXMTEGU-KRWDZBQOSA-N 1 3 349.544 2.427 40 0 EEABHO OCC(CN1CCCCC1)(CN1CCCCC1)C[NH+]1CCCCC1 ZINC000031853020 463356353 /nfs/dbraw/zinc/35/63/53/463356353.db2.gz AEHVYNQIUPBRDI-UHFFFAOYSA-N 1 3 337.552 2.423 40 0 EEABHO COCC[N@H+](C)C[C@H]1CO[C@@]2(C1)CCCN(Cc1cccc(C)n1)C2 ZINC000107790623 463583768 /nfs/dbraw/zinc/58/37/68/463583768.db2.gz SQBBBTJPPHPKKK-AZUAARDMSA-N 1 3 347.503 2.339 40 0 EEABHO COCC[N@@H+](C)C[C@H]1CO[C@@]2(C1)CCCN(Cc1cccc(C)n1)C2 ZINC000107790623 463583775 /nfs/dbraw/zinc/58/37/75/463583775.db2.gz SQBBBTJPPHPKKK-AZUAARDMSA-N 1 3 347.503 2.339 40 0 EEABHO CN(C)CCN(C)C(=O)N[C@@H]1CC[C@@H]2C[N@H+](Cc3ccccc3)C[C@H]12 ZINC000195560320 464075925 /nfs/dbraw/zinc/07/59/25/464075925.db2.gz LOQLKIUWMZZKFG-CEXWTWQISA-N 1 3 344.503 2.100 40 0 EEABHO CN(C)CCN(C)C(=O)N[C@@H]1CC[C@@H]2C[N@@H+](Cc3ccccc3)C[C@H]12 ZINC000195560320 464075927 /nfs/dbraw/zinc/07/59/27/464075927.db2.gz LOQLKIUWMZZKFG-CEXWTWQISA-N 1 3 344.503 2.100 40 0 EEABHO c1cc(CN2CC[C@H]3OCCN(CC[NH+]4CCCC4)[C@@H]3CC2)co1 ZINC000096249348 463226681 /nfs/dbraw/zinc/22/66/81/463226681.db2.gz OJMSOMSZUNXOIH-RTBURBONSA-N 1 3 333.476 2.041 40 0 EEABHO CN(C)CCN(C)C(=O)N[C@@H]1CC[C@H]2C[N@H+](Cc3ccccc3)C[C@H]21 ZINC000253370071 464995267 /nfs/dbraw/zinc/99/52/67/464995267.db2.gz LOQLKIUWMZZKFG-IPMKNSEASA-N 1 3 344.503 2.100 40 0 EEABHO CN(C)CCN(C)C(=O)N[C@@H]1CC[C@H]2C[N@@H+](Cc3ccccc3)C[C@H]21 ZINC000253370071 464995271 /nfs/dbraw/zinc/99/52/71/464995271.db2.gz LOQLKIUWMZZKFG-IPMKNSEASA-N 1 3 344.503 2.100 40 0 EEABHO CCN1CCN(Cc2c3cccnc3[nH]c2C2CC[NH2+]CC2)CC1 ZINC000072394683 216192403 /nfs/dbraw/zinc/19/24/03/216192403.db2.gz CEXGZUNLNBRSKE-UHFFFAOYSA-N 1 3 327.476 2.167 40 0 EEABHO OC1CCN(Cc2ccc(CN[C@H]3CC[N@@H+]4CCC[C@@H]4C3)cc2)CC1 ZINC000097229706 463350915 /nfs/dbraw/zinc/35/09/15/463350915.db2.gz PSQPNUJGBWLTSM-VQTJNVASSA-N 1 3 343.515 2.360 40 0 EEABHO OC1CCN(Cc2ccc(CN[C@H]3CC[N@H+]4CCC[C@@H]4C3)cc2)CC1 ZINC000097229706 463350916 /nfs/dbraw/zinc/35/09/16/463350916.db2.gz PSQPNUJGBWLTSM-VQTJNVASSA-N 1 3 343.515 2.360 40 0 EEABHO CN1CCC[C@H](NC(=O)C2CC[NH+](Cc3ccc(F)cc3)CC2)C1 ZINC000012195156 211317128 /nfs/dbraw/zinc/31/71/28/211317128.db2.gz BFVSFTWBCZTGKR-SFHVURJKSA-N 1 3 333.451 2.248 40 0 EEABHO COc1ccc(CN2CC[C@@H]3O[C@H](COCC[NH+](C)C)CC[C@@H]32)cc1 ZINC000096186067 463198124 /nfs/dbraw/zinc/19/81/24/463198124.db2.gz JWRXWRIUDSWRKE-UFYCRDLUSA-N 1 3 348.487 2.395 40 0 EEABHO CC(C)[C@@H](O)CN1CCCC2(CCC[N@H+](C[C@H](O)C(C)C)C2)C1 ZINC000366586754 465818861 /nfs/dbraw/zinc/81/88/61/465818861.db2.gz AWBYNCSPTOKVKS-ADUPEVMXSA-N 1 3 326.525 2.198 40 0 EEABHO CC(C)[C@@H](O)CN1CCCC2(CCC[N@@H+](C[C@H](O)C(C)C)C2)C1 ZINC000366586754 465818862 /nfs/dbraw/zinc/81/88/62/465818862.db2.gz AWBYNCSPTOKVKS-ADUPEVMXSA-N 1 3 326.525 2.198 40 0 EEABHO Cc1ccccc1[C@@H](CN1CCOCC1)[NH2+]C[C@H]1CCCN(C)C1 ZINC000195560651 464077010 /nfs/dbraw/zinc/07/70/10/464077010.db2.gz UFCDWAOWOVJUHS-UYAOXDASSA-N 1 3 331.504 2.300 40 0 EEABHO COC[C@@H]1CC2(CN1Cc1ccccn1)CC[NH+]([C@H]1CCOC1)CC2 ZINC000096051800 277250210 /nfs/dbraw/zinc/25/02/10/277250210.db2.gz ZHGHOJCZMQELQS-OALUTQOASA-N 1 3 345.487 2.173 40 0 EEABHO CN(C)CCN(C)C(=O)NC[C@@H]1CCC[N@H+](C)[C@H]1c1ccccc1 ZINC000095406330 463078096 /nfs/dbraw/zinc/07/80/96/463078096.db2.gz JIXOXLWLOAXZOX-ROUUACIJSA-N 1 3 332.492 2.273 40 0 EEABHO CN(C)CCN(C)C(=O)NC[C@@H]1CCC[N@@H+](C)[C@H]1c1ccccc1 ZINC000095406330 463078098 /nfs/dbraw/zinc/07/80/98/463078098.db2.gz JIXOXLWLOAXZOX-ROUUACIJSA-N 1 3 332.492 2.273 40 0 EEABHO Cc1ccc(C[N@H+]2CCC[C@@]3(CCN(CCN(C)C)C3=O)C2)s1 ZINC000096223872 463219601 /nfs/dbraw/zinc/21/96/01/463219601.db2.gz JQAIUEAYPWMJMH-GOSISDBHSA-N 1 3 335.517 2.433 40 0 EEABHO Cc1ccc(C[N@@H+]2CCC[C@@]3(CCN(CCN(C)C)C3=O)C2)s1 ZINC000096223872 463219605 /nfs/dbraw/zinc/21/96/05/463219605.db2.gz JQAIUEAYPWMJMH-GOSISDBHSA-N 1 3 335.517 2.433 40 0 EEABHO CSCC[C@@H](N)C(=O)N1CCC[C@H](C[NH+]2CCCCCC2)C1 ZINC000167391637 463662657 /nfs/dbraw/zinc/66/26/57/463662657.db2.gz SJZDBRWXKUUHKV-HZPDHXFCSA-N 1 3 327.538 2.181 40 0 EEABHO C[C@H](N)C(=O)N1Cc2ccccc2OC2(CCC(C[NH+](C)C)CC2)C1 ZINC000012122677 211299779 /nfs/dbraw/zinc/29/97/79/211299779.db2.gz KTVDFJNISAUWOY-SHPPYHEDSA-N 1 3 345.487 2.245 40 0 EEABHO Cc1cc(N2CCN(CC3=CCCOC3)CC2)cc([C@@H]2CCC[NH2+]2)n1 ZINC000019697962 463020288 /nfs/dbraw/zinc/02/02/88/463020288.db2.gz CUZQLZFPMMZSBY-IBGZPJMESA-N 1 3 342.487 2.283 40 0 EEABHO c1cc(CN2CC[C@H]3CO[C@H](C[NH+]4CCCC4)[C@H]3C2)cc2c1OCO2 ZINC000096185414 463197385 /nfs/dbraw/zinc/19/73/85/463197385.db2.gz CARLFCBCKCRDHO-ABSDTBQOSA-N 1 3 344.455 2.348 40 0 EEABHO CN(C)CCNC(=O)c1cccc(C[NH2+][C@@H]2CC(C)(C)OC2(C)C)c1 ZINC000096477022 463280575 /nfs/dbraw/zinc/28/05/75/463280575.db2.gz RAMLSQXNKTYAOM-QGZVFWFLSA-N 1 3 347.503 2.414 40 0 EEABHO CN1CCC[C@@H](CNC(=O)c2ncccc2-c2cccc(C[NH3+])c2)C1 ZINC000257223029 536364146 /nfs/dbraw/zinc/36/41/46/536364146.db2.gz DVOQQGFJHAVLMG-INIZCTEOSA-N 1 3 338.455 2.279 40 0 EEABHO CN1CCN(Cc2ccc(-c3c[nH]nc3[C@@H]3CCC[NH2+]C3)cc2)CC1 ZINC000257222023 244188640 /nfs/dbraw/zinc/18/86/40/244188640.db2.gz DRORSTUXMJCMGG-GOSISDBHSA-N 1 3 339.487 2.291 40 0 EEABHO CC(=O)N1[C@H](CN(C)C)C[C@@H]2C[N@H+](Cc3ccc(C)s3)CC[C@@H]21 ZINC000096185569 463198075 /nfs/dbraw/zinc/19/80/75/463198075.db2.gz NKSHMVKIKSUQOV-RYRKJORJSA-N 1 3 335.517 2.429 40 0 EEABHO CC(=O)N1[C@H](CN(C)C)C[C@@H]2C[N@@H+](Cc3ccc(C)s3)CC[C@@H]21 ZINC000096185569 463198079 /nfs/dbraw/zinc/19/80/79/463198079.db2.gz NKSHMVKIKSUQOV-RYRKJORJSA-N 1 3 335.517 2.429 40 0 EEABHO CN(C)CCn1c(=O)ccc2c1CC[N@H+](Cc1cccs1)CC2 ZINC000096196642 463201190 /nfs/dbraw/zinc/20/11/90/463201190.db2.gz OCYJWDXCJPFBBY-UHFFFAOYSA-N 1 3 331.485 2.072 40 0 EEABHO CN(C)CCn1c(=O)ccc2c1CC[N@@H+](Cc1cccs1)CC2 ZINC000096196642 463201198 /nfs/dbraw/zinc/20/11/98/463201198.db2.gz OCYJWDXCJPFBBY-UHFFFAOYSA-N 1 3 331.485 2.072 40 0 EEABHO CN(C)CCOc1cccc(C(=O)N2CC[C@H]3[NH2+]CCCCC[C@H]32)c1 ZINC000257337990 463783793 /nfs/dbraw/zinc/78/37/93/463783793.db2.gz YVIJTYVNLVYDMR-RTBURBONSA-N 1 3 345.487 2.374 40 0 EEABHO O=c1ccc2c(n1CCN1CCCC1)CC[C@@H]([NH2+]Cc1ccco1)C2 ZINC000096189762 285222185 /nfs/dbraw/zinc/22/21/85/285222185.db2.gz XJUBEQTWUUFWRG-QGZVFWFLSA-N 1 3 341.455 2.184 40 0 EEABHO CNC(=O)c1ccc(C[N@H+](C)C2CCN(C3CCOCC3)CC2)cc1 ZINC000066873690 215088526 /nfs/dbraw/zinc/08/85/26/215088526.db2.gz FLINEXPOCFDDAX-UHFFFAOYSA-N 1 3 345.487 2.121 40 0 EEABHO CNC(=O)c1ccc(C[N@@H+](C)C2CCN(C3CCOCC3)CC2)cc1 ZINC000066873690 215088529 /nfs/dbraw/zinc/08/85/29/215088529.db2.gz FLINEXPOCFDDAX-UHFFFAOYSA-N 1 3 345.487 2.121 40 0 EEABHO COc1cccc(C[NH+]2CCC3(CCN(CC(=O)N(C)C)C3)CC2)c1 ZINC000096157608 463189327 /nfs/dbraw/zinc/18/93/27/463189327.db2.gz SBDDFAGLWRFIOG-UHFFFAOYSA-N 1 3 345.487 2.071 40 0 EEABHO CN(C)CCOc1cccc(CNC(=[NH2+])NCc2ccccc2)c1 ZINC000058308712 463575753 /nfs/dbraw/zinc/57/57/53/463575753.db2.gz VTUZKVLOZHXZBU-UHFFFAOYSA-N 1 3 326.444 2.441 40 0 EEABHO COCC[N@@H+]1C[C@@H](COC)C2(C1)CCN(Cc1ccc(C)o1)CC2 ZINC000585102962 468970926 /nfs/dbraw/zinc/97/09/26/468970926.db2.gz KCFACDMUUVGMKK-KRWDZBQOSA-N 1 3 336.476 2.395 40 0 EEABHO COCC[N@H+]1C[C@@H](COC)C2(C1)CCN(Cc1ccc(C)o1)CC2 ZINC000585102962 468970930 /nfs/dbraw/zinc/97/09/30/468970930.db2.gz KCFACDMUUVGMKK-KRWDZBQOSA-N 1 3 336.476 2.395 40 0 EEABHO COCC[N@@H+]1C[C@@H](COC)C2(C1)CCN(Cc1ccccc1)CC2 ZINC000585104316 468971698 /nfs/dbraw/zinc/97/16/98/468971698.db2.gz YQCTWWCTYRENDE-IBGZPJMESA-N 1 3 332.488 2.493 40 0 EEABHO COCC[N@H+]1C[C@@H](COC)C2(C1)CCN(Cc1ccccc1)CC2 ZINC000585104316 468971704 /nfs/dbraw/zinc/97/17/04/468971704.db2.gz YQCTWWCTYRENDE-IBGZPJMESA-N 1 3 332.488 2.493 40 0 EEABHO COc1ccc(CNCC[C@@]2(O)C[C@@H](C)[N@H+](C)C[C@@H]2C)cc1OC ZINC000002279740 462591202 /nfs/dbraw/zinc/59/12/02/462591202.db2.gz XHIDEXZXYXIKAG-QMTMVMCOSA-N 1 3 336.476 2.275 40 0 EEABHO COc1ccc(CNCC[C@@]2(O)C[C@@H](C)[N@@H+](C)C[C@@H]2C)cc1OC ZINC000002279740 462591207 /nfs/dbraw/zinc/59/12/07/462591207.db2.gz XHIDEXZXYXIKAG-QMTMVMCOSA-N 1 3 336.476 2.275 40 0 EEABHO COCC[N@@H+]1C[C@@H](COC)C2(C1)CCN(Cc1cccc(C)n1)CC2 ZINC000585102926 468970363 /nfs/dbraw/zinc/97/03/63/468970363.db2.gz IQRCAKJLIYCXSR-SFHVURJKSA-N 1 3 347.503 2.197 40 0 EEABHO COCC[N@H+]1C[C@@H](COC)C2(C1)CCN(Cc1cccc(C)n1)CC2 ZINC000585102926 468970370 /nfs/dbraw/zinc/97/03/70/468970370.db2.gz IQRCAKJLIYCXSR-SFHVURJKSA-N 1 3 347.503 2.197 40 0 EEABHO c1cc(CN2CC[C@@H]3[C@H](CC2)OCCN3CC[NH+]2CCCC2)co1 ZINC000107254996 204230550 /nfs/dbraw/zinc/23/05/50/204230550.db2.gz OJMSOMSZUNXOIH-MOPGFXCFSA-N 1 3 333.476 2.041 40 0 EEABHO CN(C)CCn1c(=O)ccc2c1CC[C@@H]([NH2+]Cc1ccsc1)C2 ZINC000096189633 463202080 /nfs/dbraw/zinc/20/20/80/463202080.db2.gz XZARPSGLEGHEHE-MRXNPFEDSA-N 1 3 331.485 2.119 40 0 EEABHO COC[C@H]1CC2(C[N@@H+]1C)CCN(Cc1ccc3c(c1)OCO3)CC2 ZINC000096206923 463210633 /nfs/dbraw/zinc/21/06/33/463210633.db2.gz DJSKBDDYJJIKFB-MRXNPFEDSA-N 1 3 332.444 2.348 40 0 EEABHO COC[C@H]1CC2(C[N@H+]1C)CCN(Cc1ccc3c(c1)OCO3)CC2 ZINC000096206923 463210639 /nfs/dbraw/zinc/21/06/39/463210639.db2.gz DJSKBDDYJJIKFB-MRXNPFEDSA-N 1 3 332.444 2.348 40 0 EEABHO CC[NH+](CC)CCCN[C@@H]1CCN(Cc2ccc(F)cc2)C[C@H]1O ZINC000057742186 463515500 /nfs/dbraw/zinc/51/55/00/463515500.db2.gz AHDVEEBDRNIBIQ-RTBURBONSA-N 1 3 337.483 2.082 40 0 EEABHO CCN(CC)CCC[NH2+][C@@H]1CCN(Cc2ccc(F)cc2)C[C@H]1O ZINC000057742186 463515506 /nfs/dbraw/zinc/51/55/06/463515506.db2.gz AHDVEEBDRNIBIQ-RTBURBONSA-N 1 3 337.483 2.082 40 0 EEABHO CCC[NH+]1CCC(N2CCN(CC3(O)CCC(C)CC3)CC2)CC1 ZINC000096424671 276257548 /nfs/dbraw/zinc/25/75/48/276257548.db2.gz ZDAQXMKLJCFCSU-UHFFFAOYSA-N 1 3 337.552 2.420 40 0 EEABHO CN1CCN(Cc2ccc(-c3c[nH]nc3[C@H]3CCC[NH2+]C3)cc2)CC1 ZINC000257222024 244188681 /nfs/dbraw/zinc/18/86/81/244188681.db2.gz DRORSTUXMJCMGG-SFHVURJKSA-N 1 3 339.487 2.291 40 0 EEABHO CN(C)CCN(C)C(=O)NC[C@H]1CCC[N@H+](C)[C@H]1c1ccccc1 ZINC000095406329 463079004 /nfs/dbraw/zinc/07/90/04/463079004.db2.gz JIXOXLWLOAXZOX-MSOLQXFVSA-N 1 3 332.492 2.273 40 0 EEABHO CN(C)CCN(C)C(=O)NC[C@H]1CCC[N@@H+](C)[C@H]1c1ccccc1 ZINC000095406329 463079007 /nfs/dbraw/zinc/07/90/07/463079007.db2.gz JIXOXLWLOAXZOX-MSOLQXFVSA-N 1 3 332.492 2.273 40 0 EEABHO CN1CCC[C@H]1CC[NH+]1CCC(C(=O)NCc2ccccc2)CC1 ZINC000096489060 463285212 /nfs/dbraw/zinc/28/52/12/463285212.db2.gz RCJDLHDRVJOOPQ-IBGZPJMESA-N 1 3 329.488 2.499 40 0 EEABHO CC(C)[C@H](N)C(=O)N(C[C@@H]1CC[N@H+](Cc2ccccc2)C1)C1CC1 ZINC000079404765 463212177 /nfs/dbraw/zinc/21/21/77/463212177.db2.gz HTPIXMZDHMKSNX-MJGOQNOKSA-N 1 3 329.488 2.483 40 0 EEABHO CC(C)[C@H](N)C(=O)N(C[C@@H]1CC[N@@H+](Cc2ccccc2)C1)C1CC1 ZINC000079404765 463212182 /nfs/dbraw/zinc/21/21/82/463212182.db2.gz HTPIXMZDHMKSNX-MJGOQNOKSA-N 1 3 329.488 2.483 40 0 EEABHO CN(C)CCN(C)C(=O)N[C@@H]1CC[C@@H]2C[N@H+](Cc3ccccc3)C[C@@H]12 ZINC000253370070 464994604 /nfs/dbraw/zinc/99/46/04/464994604.db2.gz LOQLKIUWMZZKFG-GUDVDZBRSA-N 1 3 344.503 2.100 40 0 EEABHO CN(C)CCN(C)C(=O)N[C@@H]1CC[C@@H]2C[N@@H+](Cc3ccccc3)C[C@@H]12 ZINC000253370070 464994609 /nfs/dbraw/zinc/99/46/09/464994609.db2.gz LOQLKIUWMZZKFG-GUDVDZBRSA-N 1 3 344.503 2.100 40 0 EEABHO OC1CCN(Cc2ccc(CN[C@@H]3CC[N@@H+]4CCC[C@@H]4C3)cc2)CC1 ZINC000097229704 463351507 /nfs/dbraw/zinc/35/15/07/463351507.db2.gz PSQPNUJGBWLTSM-WOJBJXKFSA-N 1 3 343.515 2.360 40 0 EEABHO OC1CCN(Cc2ccc(CN[C@@H]3CC[N@H+]4CCC[C@@H]4C3)cc2)CC1 ZINC000097229704 463351511 /nfs/dbraw/zinc/35/15/11/463351511.db2.gz PSQPNUJGBWLTSM-WOJBJXKFSA-N 1 3 343.515 2.360 40 0 EEABHO CC[NH+](CC)CCCN[C@@H]1CCN(Cc2cccc(F)c2)C[C@H]1O ZINC000057742201 463516044 /nfs/dbraw/zinc/51/60/44/463516044.db2.gz KXMMUYSBUXJHNJ-RTBURBONSA-N 1 3 337.483 2.082 40 0 EEABHO CCN(CC)CCC[NH2+][C@@H]1CCN(Cc2cccc(F)c2)C[C@H]1O ZINC000057742201 463516046 /nfs/dbraw/zinc/51/60/46/463516046.db2.gz KXMMUYSBUXJHNJ-RTBURBONSA-N 1 3 337.483 2.082 40 0 EEABHO O=C1C[C@@H]2[C@H](CCN2Cc2ccc(F)cc2)N1CC[NH+]1CCCC1 ZINC000107198439 463560810 /nfs/dbraw/zinc/56/08/10/463560810.db2.gz HSMCIWNGOAOSLI-ZWKOTPCHSA-N 1 3 331.435 2.097 40 0 EEABHO COCCN(CCOC)Cc1c2cccnc2[nH]c1C1CC[NH2+]CC1 ZINC000072394691 216192748 /nfs/dbraw/zinc/19/27/48/216192748.db2.gz NWVKNKICKDRMHY-UHFFFAOYSA-N 1 3 346.475 2.125 40 0 EEABHO c1cc(CN2CC[C@@H]3[C@@H](C[NH+]4CCCC4)OC[C@@H]3C2)cc2c1OCO2 ZINC000096064295 463162633 /nfs/dbraw/zinc/16/26/33/463162633.db2.gz JZMQKPXJOUSYFY-ABSDTBQOSA-N 1 3 344.455 2.348 40 0 EEABHO C[NH+](C)C[C@H]1CCN(C(=O)N[C@H]2CCCN(Cc3ccccc3)C2)C1 ZINC000097101615 463324127 /nfs/dbraw/zinc/32/41/27/463324127.db2.gz NKXHMPSNPVVMJO-MOPGFXCFSA-N 1 3 344.503 2.244 40 0 EEABHO CN(C)CCN1CC[C@]2(CCC[N@H+](Cc3ccc(F)cc3)C2)C1=O ZINC000096223902 463219749 /nfs/dbraw/zinc/21/97/49/463219749.db2.gz ICEBMIWCZOUQGQ-IBGZPJMESA-N 1 3 333.451 2.202 40 0 EEABHO CN(C)CCN1CC[C@]2(CCC[N@@H+](Cc3ccc(F)cc3)C2)C1=O ZINC000096223902 463219752 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c1cc(CN2CC[C@H]3OCCN(CC[NH+]4CCCC4)[C@H]3CC2)co1 ZINC000096249349 463226769 /nfs/dbraw/zinc/22/67/69/463226769.db2.gz OJMSOMSZUNXOIH-RBUKOAKNSA-N 1 3 333.476 2.041 40 0 EEABHO CN(C)C(=O)[C@@]12CCC3(CCN(Cc4ccoc4)CC3)[C@@H]1C[N@H+](C)C2 ZINC000096036282 463142236 /nfs/dbraw/zinc/14/22/36/463142236.db2.gz SVFPHWHVVOXBRN-FXAWDEMLSA-N 1 3 345.487 2.292 40 0 EEABHO CN(C)C(=O)[C@@]12CCC3(CCN(Cc4ccoc4)CC3)[C@@H]1C[N@@H+](C)C2 ZINC000096036282 463142238 /nfs/dbraw/zinc/14/22/38/463142238.db2.gz SVFPHWHVVOXBRN-FXAWDEMLSA-N 1 3 345.487 2.292 40 0 EEABHO CNc1cc(C)nc([C@@H]2CN(C(=O)C[N@H+](C)C3CCCC3)CCO2)c1 ZINC000257332813 463781448 /nfs/dbraw/zinc/78/14/48/463781448.db2.gz XYUCVWVOIGMSLT-SFHVURJKSA-N 1 3 346.475 2.206 40 0 EEABHO CNc1cc(C)nc([C@@H]2CN(C(=O)C[N@@H+](C)C3CCCC3)CCO2)c1 ZINC000257332813 463781453 /nfs/dbraw/zinc/78/14/53/463781453.db2.gz XYUCVWVOIGMSLT-SFHVURJKSA-N 1 3 346.475 2.206 40 0 EEABHO [NH3+]CCCN1CCN(CCCNc2cccc3cccnc32)CC1 ZINC000019366123 212022662 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CN(C)CCN1CC[C@@]2(CCC[N@@H+](Cc3ccc(F)cc3)C2)C1=O ZINC000096223905 463219264 /nfs/dbraw/zinc/21/92/64/463219264.db2.gz ICEBMIWCZOUQGQ-LJQANCHMSA-N 1 3 333.451 2.202 40 0 EEABHO CSCC[C@@H](N)C(=O)N1CCC[C@@H](C[NH+]2CCCCCC2)C1 ZINC000167391860 295600469 /nfs/dbraw/zinc/60/04/69/295600469.db2.gz SJZDBRWXKUUHKV-JKSUJKDBSA-N 1 3 327.538 2.181 40 0 EEABHO CC(C)[C@H](N)C(=O)N1CC[C@@H](C[N@H+](Cc2ccccc2)C2CC2)C1 ZINC000079391087 217219243 /nfs/dbraw/zinc/21/92/43/217219243.db2.gz CUMCIWAJMLVAPO-MJGOQNOKSA-N 1 3 329.488 2.483 40 0 EEABHO CC(C)[C@H](N)C(=O)N1CC[C@@H](C[N@@H+](Cc2ccccc2)C2CC2)C1 ZINC000079391087 217219247 /nfs/dbraw/zinc/21/92/47/217219247.db2.gz CUMCIWAJMLVAPO-MJGOQNOKSA-N 1 3 329.488 2.483 40 0 EEABHO O=C(Nc1ccccc1C1=NCCN1)Nc1ccccc1C1=[NH+]CCN1 ZINC000006567865 462690509 /nfs/dbraw/zinc/69/05/09/462690509.db2.gz WLFUOMGYHMKOHP-UHFFFAOYSA-N 1 3 348.410 2.030 40 0 EEABHO COc1ccc(CN2C[C@H](OCC[NH+](C)C)[C@H]3OCCC[C@H]32)cc1 ZINC000096057454 463158836 /nfs/dbraw/zinc/15/88/36/463158836.db2.gz KSXBDXUJWYMCJR-QYZOEREBSA-N 1 3 334.460 2.005 40 0 EEABHO Cc1ccc(C[N@@H+]2CCc3ccc(=O)n(CCN(C)C)c3CC2)s1 ZINC000096196647 463201792 /nfs/dbraw/zinc/20/17/92/463201792.db2.gz WMHBQROIUNEUEI-UHFFFAOYSA-N 1 3 345.512 2.381 40 0 EEABHO Cc1ccc(C[N@H+]2CCc3ccc(=O)n(CCN(C)C)c3CC2)s1 ZINC000096196647 463201796 /nfs/dbraw/zinc/20/17/96/463201796.db2.gz WMHBQROIUNEUEI-UHFFFAOYSA-N 1 3 345.512 2.381 40 0 EEABHO OC1CCN(Cc2ccc(CN[C@@H]3CC[N@@H+]4CCC[C@H]4C3)cc2)CC1 ZINC000253370353 464994696 /nfs/dbraw/zinc/99/46/96/464994696.db2.gz PSQPNUJGBWLTSM-UXHICEINSA-N 1 3 343.515 2.360 40 0 EEABHO OC1CCN(Cc2ccc(CN[C@@H]3CC[N@H+]4CCC[C@H]4C3)cc2)CC1 ZINC000253370353 464994701 /nfs/dbraw/zinc/99/47/01/464994701.db2.gz PSQPNUJGBWLTSM-UXHICEINSA-N 1 3 343.515 2.360 40 0 EEABHO C[C@@H]1CN(CCC2CC[NH+](CCc3ccnn3C)CC2)C[C@@H](C)O1 ZINC000253420902 243958169 /nfs/dbraw/zinc/95/81/69/243958169.db2.gz NHOKFWSENYMFID-IAGOWNOFSA-N 1 3 334.508 2.174 40 0 EEABHO CC(C)N1CCC([NH2+][C@H](C)Cn2ncc3ccccc3c2=O)CC1 ZINC000097238301 463352186 /nfs/dbraw/zinc/35/21/86/463352186.db2.gz YRKBWBZAZMOSGC-OAHLLOKOSA-N 1 3 328.460 2.247 40 0 EEABHO CN1CCN(CCN[C@@H]2CC[N@@H+]3CCC[C@@H]3C2)[C@@H](c2ccccc2)C1 ZINC000195545526 464075047 /nfs/dbraw/zinc/07/50/47/464075047.db2.gz PSGYVYOJTRTZGP-NJDAHSKKSA-N 1 3 342.531 2.192 40 0 EEABHO CN1CCN(CCN[C@@H]2CC[N@H+]3CCC[C@@H]3C2)[C@@H](c2ccccc2)C1 ZINC000195545526 464075053 /nfs/dbraw/zinc/07/50/53/464075053.db2.gz PSGYVYOJTRTZGP-NJDAHSKKSA-N 1 3 342.531 2.192 40 0 EEABHO CN(C)CCn1c(=O)ccc2c1CC[C@H]([NH2+]Cc1ccsc1)C2 ZINC000096189632 463201388 /nfs/dbraw/zinc/20/13/88/463201388.db2.gz XZARPSGLEGHEHE-INIZCTEOSA-N 1 3 331.485 2.119 40 0 EEABHO CC(C)[NH+]1CCC(NC[C@@H]2C[C@H](O)CN2Cc2ccccc2)CC1 ZINC000097238302 463352521 /nfs/dbraw/zinc/35/25/21/463352521.db2.gz LOMFHRMXPGMHOD-PMACEKPBSA-N 1 3 331.504 2.084 40 0 EEABHO CC(C)N1CCC([NH2+]C[C@@H]2C[C@H](O)CN2Cc2ccccc2)CC1 ZINC000097238302 463352526 /nfs/dbraw/zinc/35/25/26/463352526.db2.gz LOMFHRMXPGMHOD-PMACEKPBSA-N 1 3 331.504 2.084 40 0 EEABHO COCC[N@@H+]1C[C@H](COC)C2(C1)CCN(Cc1cccc(C)n1)CC2 ZINC000585102925 468970788 /nfs/dbraw/zinc/97/07/88/468970788.db2.gz IQRCAKJLIYCXSR-GOSISDBHSA-N 1 3 347.503 2.197 40 0 EEABHO COCC[N@H+]1C[C@H](COC)C2(C1)CCN(Cc1cccc(C)n1)CC2 ZINC000585102925 468970792 /nfs/dbraw/zinc/97/07/92/468970792.db2.gz IQRCAKJLIYCXSR-GOSISDBHSA-N 1 3 347.503 2.197 40 0 EEABHO O=c1ccc2c(n1CCN1CCCC1)CC[C@@H]([NH2+]Cc1ccoc1)C2 ZINC000096189764 285222116 /nfs/dbraw/zinc/22/21/16/285222116.db2.gz IRKZKVRFSYRHEA-GOSISDBHSA-N 1 3 341.455 2.184 40 0 EEABHO C[C@@H]1C[N@H+](Cc2ccc(F)cc2)C[C@]12CCN(CCN(C)C)C2=O ZINC000096201646 463206551 /nfs/dbraw/zinc/20/65/51/463206551.db2.gz RLUQLGUIJUKYLE-DNVCBOLYSA-N 1 3 333.451 2.058 40 0 EEABHO C[C@@H]1C[N@@H+](Cc2ccc(F)cc2)C[C@]12CCN(CCN(C)C)C2=O ZINC000096201646 463206556 /nfs/dbraw/zinc/20/65/56/463206556.db2.gz RLUQLGUIJUKYLE-DNVCBOLYSA-N 1 3 333.451 2.058 40 0 EEABHO Cc1ccc(C[N@H+]2CCC[C@]3(CCN(CCN(C)C)C3=O)C2)s1 ZINC000096223869 463218889 /nfs/dbraw/zinc/21/88/89/463218889.db2.gz JQAIUEAYPWMJMH-SFHVURJKSA-N 1 3 335.517 2.433 40 0 EEABHO Cc1ccc(C[N@@H+]2CCC[C@]3(CCN(CCN(C)C)C3=O)C2)s1 ZINC000096223869 463218894 /nfs/dbraw/zinc/21/88/94/463218894.db2.gz JQAIUEAYPWMJMH-SFHVURJKSA-N 1 3 335.517 2.433 40 0 EEABHO COCC[N@H+](C)C[C@@H]1CO[C@@]2(C1)CCCN(Cc1cccc(C)n1)C2 ZINC000096075678 463168521 /nfs/dbraw/zinc/16/85/21/463168521.db2.gz SQBBBTJPPHPKKK-UYAOXDASSA-N 1 3 347.503 2.339 40 0 EEABHO COCC[N@@H+](C)C[C@@H]1CO[C@@]2(C1)CCCN(Cc1cccc(C)n1)C2 ZINC000096075678 463168525 /nfs/dbraw/zinc/16/85/25/463168525.db2.gz SQBBBTJPPHPKKK-UYAOXDASSA-N 1 3 347.503 2.339 40 0 EEABHO CN1CCN([C@H]2COC3(C2)CC[NH+](Cc2ccc(F)cc2)CC3)CC1 ZINC000096048846 277112120 /nfs/dbraw/zinc/11/21/20/277112120.db2.gz DIUUISAIHRPCCU-LJQANCHMSA-N 1 3 347.478 2.197 40 0 EEABHO Cn1cc(C[N@@H+]2CCC3(C2)CCN(Cc2ccccn2)CC3)cn1 ZINC000096157555 463188850 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Cc1ccc2c(c1)CN(C(=O)[C@@H]([NH3+])C(C)C)CC1(CCN(C)CC1)O2 ZINC000012365452 462851731 /nfs/dbraw/zinc/85/17/31/462851731.db2.gz IWYFCGRKGLQIOH-SFHVURJKSA-N 1 3 345.487 2.164 40 0 EEABHO c1ccc(CN2CCN(c3ccc(N4CC[NH2+]CC4)cc3)CC2)cc1 ZINC000028048338 463214604 /nfs/dbraw/zinc/21/46/04/463214604.db2.gz CTCAPWCETUNAMG-UHFFFAOYSA-N 1 3 336.483 2.418 40 0 EEABHO N=C(N=O)C1=CCN(CCCC[N@H+]2C=CC(C(=N)N=O)=CC2)C=C1 ZINC000136643696 463250475 /nfs/dbraw/zinc/25/04/75/463250475.db2.gz KPNRQUUIJWHQBI-UHFFFAOYSA-N 1 3 328.376 2.326 40 0 EEABHO N=C(N=O)C1=CCN(CCCC[N@@H+]2C=CC(C(=N)N=O)=CC2)C=C1 ZINC000136643696 463250479 /nfs/dbraw/zinc/25/04/79/463250479.db2.gz KPNRQUUIJWHQBI-UHFFFAOYSA-N 1 3 328.376 2.326 40 0 EEABHO CN(C)C(=O)[C@@]12CCC3(CCN(Cc4ccco4)CC3)[C@@H]1C[N@H+](C)C2 ZINC000096036280 463142798 /nfs/dbraw/zinc/14/27/98/463142798.db2.gz QTAXKVOKINKLLE-FXAWDEMLSA-N 1 3 345.487 2.292 40 0 EEABHO CN(C)C(=O)[C@@]12CCC3(CCN(Cc4ccco4)CC3)[C@@H]1C[N@@H+](C)C2 ZINC000096036280 463142803 /nfs/dbraw/zinc/14/28/03/463142803.db2.gz QTAXKVOKINKLLE-FXAWDEMLSA-N 1 3 345.487 2.292 40 0 EEABHO CN1CCN(Cc2cccc(-c3c[nH]nc3[C@@H]3CCC[NH2+]C3)c2)CC1 ZINC000257332912 463780912 /nfs/dbraw/zinc/78/09/12/463780912.db2.gz XZIANFBHDDFNQQ-GOSISDBHSA-N 1 3 339.487 2.291 40 0 EEABHO COC[C@@H]1CC2(C[N@@H+]1C)CCN(Cc1ccc3c(c1)OCO3)CC2 ZINC000096206924 463210962 /nfs/dbraw/zinc/21/09/62/463210962.db2.gz DJSKBDDYJJIKFB-INIZCTEOSA-N 1 3 332.444 2.348 40 0 EEABHO COC[C@@H]1CC2(C[N@H+]1C)CCN(Cc1ccc3c(c1)OCO3)CC2 ZINC000096206924 463210967 /nfs/dbraw/zinc/21/09/67/463210967.db2.gz DJSKBDDYJJIKFB-INIZCTEOSA-N 1 3 332.444 2.348 40 0 EEABHO Cc1cc(N2CCN(CC3=CCCOC3)CC2)cc([C@H]2CCC[NH2+]2)n1 ZINC000019697963 463020399 /nfs/dbraw/zinc/02/03/99/463020399.db2.gz CUZQLZFPMMZSBY-LJQANCHMSA-N 1 3 342.487 2.283 40 0 EEABHO COC[C@H]1CC2(CN1Cc1ccccn1)CC[NH+]([C@@H]1CCOC1)CC2 ZINC000096051799 463154766 /nfs/dbraw/zinc/15/47/66/463154766.db2.gz ZHGHOJCZMQELQS-RTBURBONSA-N 1 3 345.487 2.173 40 0 EEABHO C[NH+](C)C[C@H]1CCN(C(=O)N[C@@H]2CCCN(Cc3ccccc3)C2)C1 ZINC000097101610 463323961 /nfs/dbraw/zinc/32/39/61/463323961.db2.gz NKXHMPSNPVVMJO-RTBURBONSA-N 1 3 344.503 2.244 40 0 EEABHO CC(C)[C@H](N)C(=O)N1CC[C@H](C[N@H+](Cc2ccccc2)C2CC2)C1 ZINC000079391085 217217036 /nfs/dbraw/zinc/21/70/36/217217036.db2.gz CUMCIWAJMLVAPO-HKUYNNGSSA-N 1 3 329.488 2.483 40 0 EEABHO CC(C)[C@H](N)C(=O)N1CC[C@H](C[N@@H+](Cc2ccccc2)C2CC2)C1 ZINC000079391085 217217040 /nfs/dbraw/zinc/21/70/40/217217040.db2.gz CUMCIWAJMLVAPO-HKUYNNGSSA-N 1 3 329.488 2.483 40 0 EEABHO CN(C)CCNC(=O)c1cccc(C[NH2+][C@H]2CC(C)(C)OC2(C)C)c1 ZINC000096477020 463280535 /nfs/dbraw/zinc/28/05/35/463280535.db2.gz RAMLSQXNKTYAOM-KRWDZBQOSA-N 1 3 347.503 2.414 40 0 EEABHO COC(=O)[C@H]1CCN(Cc2ccccc2N(C)C2CC[NH+](C)CC2)C1 ZINC000096489889 463286715 /nfs/dbraw/zinc/28/67/15/463286715.db2.gz DAZOITAIQVWYEG-KRWDZBQOSA-N 1 3 345.487 2.212 40 0 EEABHO CN(C)CCn1c(=O)ccc2c1CC[C@H]([NH2+]Cc1cccs1)C2 ZINC000096189628 463202120 /nfs/dbraw/zinc/20/21/20/463202120.db2.gz KDZGWJIHRVHAIN-HNNXBMFYSA-N 1 3 331.485 2.119 40 0 EEABHO CC(C)[NH+]1CCC(NC[C@H]2C[C@H](O)CN2Cc2ccccc2)CC1 ZINC000097238303 463352385 /nfs/dbraw/zinc/35/23/85/463352385.db2.gz LOMFHRMXPGMHOD-UXHICEINSA-N 1 3 331.504 2.084 40 0 EEABHO CC(C)N1CCC([NH2+]C[C@H]2C[C@H](O)CN2Cc2ccccc2)CC1 ZINC000097238303 463352392 /nfs/dbraw/zinc/35/23/92/463352392.db2.gz LOMFHRMXPGMHOD-UXHICEINSA-N 1 3 331.504 2.084 40 0 EEABHO C[NH+](C)C[C@@H]1CCN(C(=O)N[C@@H]2CCCN(Cc3ccccc3)C2)C1 ZINC000097101607 463324076 /nfs/dbraw/zinc/32/40/76/463324076.db2.gz NKXHMPSNPVVMJO-RBUKOAKNSA-N 1 3 344.503 2.244 40 0 EEABHO CN1CCN(Cc2cccc(-c3c[nH]nc3[C@H]3CCC[NH2+]C3)c2)CC1 ZINC000257332913 463781557 /nfs/dbraw/zinc/78/15/57/463781557.db2.gz XZIANFBHDDFNQQ-SFHVURJKSA-N 1 3 339.487 2.291 40 0 EEABHO CN1CCN([C@H]2COC3(C2)CC[NH+](Cc2cccs2)CC3)CC1 ZINC000096048838 463153095 /nfs/dbraw/zinc/15/30/95/463153095.db2.gz ONPNBMVRPWPYMW-MRXNPFEDSA-N 1 3 335.517 2.119 40 0 EEABHO CN1CCN(C[C@H]2CCC[C@]3(CC[N@H+](Cc4ccco4)C3)O2)CC1 ZINC000096207094 463209745 /nfs/dbraw/zinc/20/97/45/463209745.db2.gz KMCGIGWIECQYCW-RTBURBONSA-N 1 3 333.476 2.041 40 0 EEABHO CN1CCN(C[C@H]2CCC[C@]3(CC[N@@H+](Cc4ccco4)C3)O2)CC1 ZINC000096207094 463209749 /nfs/dbraw/zinc/20/97/49/463209749.db2.gz KMCGIGWIECQYCW-RTBURBONSA-N 1 3 333.476 2.041 40 0 EEABHO Cc1ccc(C[NH+]2CCC3(CCN(CCN(C)C)C3=O)CC2)s1 ZINC000096046786 463150604 /nfs/dbraw/zinc/15/06/04/463150604.db2.gz YDIOGTLLGINMSD-UHFFFAOYSA-N 1 3 335.517 2.433 40 0 EEABHO COC[C@H]1CC2(CN1Cc1ccccn1)CC[NH+]([C@H]1CCOC1)CC2 ZINC000096051801 463154659 /nfs/dbraw/zinc/15/46/59/463154659.db2.gz ZHGHOJCZMQELQS-RBUKOAKNSA-N 1 3 345.487 2.173 40 0 EEABHO COCC[N@@H+]1C[C@H](COC)C2(C1)CCN(Cc1ccccc1)CC2 ZINC000585104318 468972309 /nfs/dbraw/zinc/97/23/09/468972309.db2.gz YQCTWWCTYRENDE-LJQANCHMSA-N 1 3 332.488 2.493 40 0 EEABHO COCC[N@H+]1C[C@H](COC)C2(C1)CCN(Cc1ccccc1)CC2 ZINC000585104318 468972313 /nfs/dbraw/zinc/97/23/13/468972313.db2.gz YQCTWWCTYRENDE-LJQANCHMSA-N 1 3 332.488 2.493 40 0 EEABHO CC(=O)OCCN1CCCN[C@@H](C)c2cccc(n2)[C@H](C)[NH2+]CCC1 ZINC000068605073 215322053 /nfs/dbraw/zinc/32/20/53/215322053.db2.gz LUBYKOJZLDGIEM-HOTGVXAUSA-N 1 3 348.491 2.042 40 0 EEABHO COCC[N@H+](C)C[C@@H]1CO[C@]2(C1)CCCN(Cc1cccc(C)n1)C2 ZINC000096075677 463169183 /nfs/dbraw/zinc/16/91/83/463169183.db2.gz SQBBBTJPPHPKKK-QUCCMNQESA-N 1 3 347.503 2.339 40 0 EEABHO COCC[N@@H+](C)C[C@@H]1CO[C@]2(C1)CCCN(Cc1cccc(C)n1)C2 ZINC000096075677 463169188 /nfs/dbraw/zinc/16/91/88/463169188.db2.gz SQBBBTJPPHPKKK-QUCCMNQESA-N 1 3 347.503 2.339 40 0 EEABHO OC1CCN(Cc2ccc(CN[C@H]3CC[N@@H+]4CCC[C@H]4C3)cc2)CC1 ZINC000253370352 464994151 /nfs/dbraw/zinc/99/41/51/464994151.db2.gz PSQPNUJGBWLTSM-PMACEKPBSA-N 1 3 343.515 2.360 40 0 EEABHO OC1CCN(Cc2ccc(CN[C@H]3CC[N@H+]4CCC[C@H]4C3)cc2)CC1 ZINC000253370352 464994159 /nfs/dbraw/zinc/99/41/59/464994159.db2.gz PSQPNUJGBWLTSM-PMACEKPBSA-N 1 3 343.515 2.360 40 0 EEABHO Cn1cc(CN2CCC3(CC[N@H+](Cc4cccnc4)C3)CC2)cn1 ZINC000096071136 463165486 /nfs/dbraw/zinc/16/54/86/463165486.db2.gz TXGPSGKMVAVGNS-UHFFFAOYSA-N 1 3 325.460 2.303 40 0 EEABHO Cn1cc(CN2CCC3(CC[N@@H+](Cc4cccnc4)C3)CC2)cn1 ZINC000096071136 463165493 /nfs/dbraw/zinc/16/54/93/463165493.db2.gz TXGPSGKMVAVGNS-UHFFFAOYSA-N 1 3 325.460 2.303 40 0 EEABHO O=c1ccc2c(n1CC[NH+]1CCCC1)CCN(Cc1ccoc1)CC2 ZINC000096196707 463201832 /nfs/dbraw/zinc/20/18/32/463201832.db2.gz HEXJSXVNDQFYGV-UHFFFAOYSA-N 1 3 341.455 2.138 40 0 EEABHO Cc1ccccc1[C@@H](CN1CCOCC1)[NH2+]C[C@@H]1CCCN(C)C1 ZINC000195560648 464077405 /nfs/dbraw/zinc/07/74/05/464077405.db2.gz UFCDWAOWOVJUHS-AZUAARDMSA-N 1 3 331.504 2.300 40 0 EEABHO CN(C)CCN(C)C(=O)N[C@@H]1CC[C@H]2C[N@H+](Cc3ccccc3)C[C@@H]21 ZINC000195560322 464075580 /nfs/dbraw/zinc/07/55/80/464075580.db2.gz LOQLKIUWMZZKFG-GBESFXJTSA-N 1 3 344.503 2.100 40 0 EEABHO CN(C)CCN(C)C(=O)N[C@@H]1CC[C@H]2C[N@@H+](Cc3ccccc3)C[C@@H]21 ZINC000195560322 464075586 /nfs/dbraw/zinc/07/55/86/464075586.db2.gz LOQLKIUWMZZKFG-GBESFXJTSA-N 1 3 344.503 2.100 40 0 EEABHO CC(C)[C@H](O)CN1CCCC2(CCC[N@H+](C[C@@H](O)C(C)C)C2)C1 ZINC000366586759 280345804 /nfs/dbraw/zinc/34/58/04/280345804.db2.gz AWBYNCSPTOKVKS-PWCSWUJKSA-N 1 3 326.525 2.198 40 0 EEABHO CC(C)[C@H](O)CN1CCCC2(CCC[N@@H+](C[C@@H](O)C(C)C)C2)C1 ZINC000366586759 280345808 /nfs/dbraw/zinc/34/58/08/280345808.db2.gz AWBYNCSPTOKVKS-PWCSWUJKSA-N 1 3 326.525 2.198 40 0 EEABHO CN1CCN([C@@H]2COC3(C2)CC[NH+](Cc2ccsc2)CC3)CC1 ZINC000096048841 463153593 /nfs/dbraw/zinc/15/35/93/463153593.db2.gz WYWBHDXVTJYBIB-KRWDZBQOSA-N 1 3 335.517 2.119 40 0 EEABHO CN(C)CCn1c(=O)ccc2c1CC[C@H]([NH2+]Cc1cccc(F)c1)C2 ZINC000096189646 463201685 /nfs/dbraw/zinc/20/16/85/463201685.db2.gz XASALVVGVOFDDN-SFHVURJKSA-N 1 3 343.446 2.196 40 0 EEABHO CC(C)[NH+]1CCC(NC[C@@H]2C[C@@H](O)CN2Cc2ccccc2)CC1 ZINC000097238305 463352123 /nfs/dbraw/zinc/35/21/23/463352123.db2.gz LOMFHRMXPGMHOD-VQTJNVASSA-N 1 3 331.504 2.084 40 0 EEABHO CC(C)N1CCC([NH2+]C[C@@H]2C[C@@H](O)CN2Cc2ccccc2)CC1 ZINC000097238305 463352127 /nfs/dbraw/zinc/35/21/27/463352127.db2.gz LOMFHRMXPGMHOD-VQTJNVASSA-N 1 3 331.504 2.084 40 0 EEABHO COCC[N@H+](C)C[C@H]1CO[C@]2(C1)CCCN(Cc1cccc(C)n1)C2 ZINC000248029022 464724647 /nfs/dbraw/zinc/72/46/47/464724647.db2.gz SQBBBTJPPHPKKK-ICSRJNTNSA-N 1 3 347.503 2.339 40 0 EEABHO COCC[N@@H+](C)C[C@H]1CO[C@]2(C1)CCCN(Cc1cccc(C)n1)C2 ZINC000248029022 464724649 /nfs/dbraw/zinc/72/46/49/464724649.db2.gz SQBBBTJPPHPKKK-ICSRJNTNSA-N 1 3 347.503 2.339 40 0 EEABHO CC(C)[C@H](N)C(=O)N(C[C@H]1CC[N@H+](Cc2ccccc2)C1)C1CC1 ZINC000079404770 217220005 /nfs/dbraw/zinc/22/00/05/217220005.db2.gz HTPIXMZDHMKSNX-HKUYNNGSSA-N 1 3 329.488 2.483 40 0 EEABHO CC(C)[C@H](N)C(=O)N(C[C@H]1CC[N@@H+](Cc2ccccc2)C1)C1CC1 ZINC000079404770 217220008 /nfs/dbraw/zinc/22/00/08/217220008.db2.gz HTPIXMZDHMKSNX-HKUYNNGSSA-N 1 3 329.488 2.483 40 0 EEABHO CN(C)C(=O)CN1CCC2(C1)CC[NH+](Cc1cccc(F)c1)CC2 ZINC000096157590 463189096 /nfs/dbraw/zinc/18/90/96/463189096.db2.gz KNMLJQCAGAIJCF-UHFFFAOYSA-N 1 3 333.451 2.202 40 0 EEABHO O=c1ccc2c(n1CCN1CCCC1)CC[C@H]([NH2+]Cc1ccoc1)C2 ZINC000096189765 285222453 /nfs/dbraw/zinc/22/24/53/285222453.db2.gz IRKZKVRFSYRHEA-SFHVURJKSA-N 1 3 341.455 2.184 40 0 EEABHO C[C@@H]1CN(CCC2CC[NH+](CCc3ccnn3C)CC2)C[C@H](C)O1 ZINC000253420898 465008758 /nfs/dbraw/zinc/00/87/58/465008758.db2.gz NHOKFWSENYMFID-CALCHBBNSA-N 1 3 334.508 2.174 40 0 EEABHO O=c1ccc2c(n1CCN1CCCC1)CC[C@H]([NH2+]Cc1ccco1)C2 ZINC000096189763 463201927 /nfs/dbraw/zinc/20/19/27/463201927.db2.gz XJUBEQTWUUFWRG-KRWDZBQOSA-N 1 3 341.455 2.184 40 0 EEABHO CC(C)[NH+]1CCC(NC[C@H]2C[C@@H](O)CN2Cc2ccccc2)CC1 ZINC000097238307 463352900 /nfs/dbraw/zinc/35/29/00/463352900.db2.gz LOMFHRMXPGMHOD-WOJBJXKFSA-N 1 3 331.504 2.084 40 0 EEABHO CC(C)N1CCC([NH2+]C[C@H]2C[C@@H](O)CN2Cc2ccccc2)CC1 ZINC000097238307 463352907 /nfs/dbraw/zinc/35/29/07/463352907.db2.gz LOMFHRMXPGMHOD-WOJBJXKFSA-N 1 3 331.504 2.084 40 0 EEABHO CC[NH+](CC)CCCN[C@@H]1CCN(Cc2ccccc2F)C[C@H]1O ZINC000057742195 463516429 /nfs/dbraw/zinc/51/64/29/463516429.db2.gz UOSFCEGAHPFYKS-RTBURBONSA-N 1 3 337.483 2.082 40 0 EEABHO CCN(CC)CCC[NH2+][C@@H]1CCN(Cc2ccccc2F)C[C@H]1O ZINC000057742195 463516432 /nfs/dbraw/zinc/51/64/32/463516432.db2.gz UOSFCEGAHPFYKS-RTBURBONSA-N 1 3 337.483 2.082 40 0 EEABHO CN1CCN([C@H]2COC3(C2)CC[NH+](Cc2ccsc2)CC3)CC1 ZINC000096048840 463153589 /nfs/dbraw/zinc/15/35/89/463153589.db2.gz WYWBHDXVTJYBIB-QGZVFWFLSA-N 1 3 335.517 2.119 40 0 EEABHO C[NH+](C)C[C@@H]1CCN(C(=O)N[C@H]2CCCN(Cc3ccccc3)C2)C1 ZINC000097101612 463323853 /nfs/dbraw/zinc/32/38/53/463323853.db2.gz NKXHMPSNPVVMJO-OALUTQOASA-N 1 3 344.503 2.244 40 0 EEABHO C[C@H]1CN(CCC2CC[NH+](CCc3ccnn3C)CC2)C[C@H](C)O1 ZINC000253420904 465009249 /nfs/dbraw/zinc/00/92/49/465009249.db2.gz NHOKFWSENYMFID-IRXDYDNUSA-N 1 3 334.508 2.174 40 0 EEABHO CC(=O)OCCN1CCCN[C@H](C)c2cccc(n2)[C@@H](C)[NH2+]CCC1 ZINC000068605080 463158900 /nfs/dbraw/zinc/15/89/00/463158900.db2.gz LUBYKOJZLDGIEM-HZPDHXFCSA-N 1 3 348.491 2.042 40 0 EEABHO COC[C@@H]1C[N@H+](C)CC12CCN(Cc1ccc3c(c1)OCO3)CC2 ZINC000248164501 464735434 /nfs/dbraw/zinc/73/54/34/464735434.db2.gz ZBKGURVMTXYGPJ-INIZCTEOSA-N 1 3 332.444 2.206 40 0 EEABHO COC[C@@H]1C[N@@H+](C)CC12CCN(Cc1ccc3c(c1)OCO3)CC2 ZINC000248164501 464735437 /nfs/dbraw/zinc/73/54/37/464735437.db2.gz ZBKGURVMTXYGPJ-INIZCTEOSA-N 1 3 332.444 2.206 40 0 EEABHO CSCC[C@H](N)C(=O)N1CCC[C@@H](C[NH+]2CCCCCC2)C1 ZINC000167391758 463662315 /nfs/dbraw/zinc/66/23/15/463662315.db2.gz SJZDBRWXKUUHKV-HOTGVXAUSA-N 1 3 327.538 2.181 40 0 EEABHO Cc1ccccc1[C@H](CN1CCOCC1)[NH2+]C[C@@H]1CCCN(C)C1 ZINC000195560650 464077635 /nfs/dbraw/zinc/07/76/35/464077635.db2.gz UFCDWAOWOVJUHS-ICSRJNTNSA-N 1 3 331.504 2.300 40 0 EEABHO CN1CCC[C@H](CNC(=O)c2ncccc2-c2cccc(C[NH3+])c2)C1 ZINC000257223030 536386789 /nfs/dbraw/zinc/38/67/89/536386789.db2.gz DVOQQGFJHAVLMG-MRXNPFEDSA-N 1 3 338.455 2.279 40 0 EEABHO COCC[N@@H+]1C[C@H](COC)C2(C1)CCN(Cc1ccc(C)o1)CC2 ZINC000585102965 468970712 /nfs/dbraw/zinc/97/07/12/468970712.db2.gz KCFACDMUUVGMKK-QGZVFWFLSA-N 1 3 336.476 2.395 40 0 EEABHO COCC[N@H+]1C[C@H](COC)C2(C1)CCN(Cc1ccc(C)o1)CC2 ZINC000585102965 468970716 /nfs/dbraw/zinc/97/07/16/468970716.db2.gz KCFACDMUUVGMKK-QGZVFWFLSA-N 1 3 336.476 2.395 40 0 EEABHO COc1ccc(CNCC[C@@]2(O)C[C@H](C)[N@H+](C)C[C@@H]2C)cc1OC ZINC000012489385 211393562 /nfs/dbraw/zinc/39/35/62/211393562.db2.gz XHIDEXZXYXIKAG-YZVOILCLSA-N 1 3 336.476 2.275 40 0 EEABHO COc1ccc(CNCC[C@@]2(O)C[C@H](C)[N@@H+](C)C[C@@H]2C)cc1OC ZINC000012489385 211393565 /nfs/dbraw/zinc/39/35/65/211393565.db2.gz XHIDEXZXYXIKAG-YZVOILCLSA-N 1 3 336.476 2.275 40 0 EEABHO CSCC[C@H](N)C(=O)N1CCC[C@H](C[NH+]2CCCCCC2)C1 ZINC000167391542 295604349 /nfs/dbraw/zinc/60/43/49/295604349.db2.gz SJZDBRWXKUUHKV-CVEARBPZSA-N 1 3 327.538 2.181 40 0 EEABHO O[C@H]1C[N@@H+](C2CCOCC2)CC[C@@]12CCCN2CCc1ccccc1 ZINC000257273474 244385228 /nfs/dbraw/zinc/38/52/28/244385228.db2.gz NGSNCZMQENSTQN-SFTDATJTSA-N 1 3 344.499 2.309 40 0 EEABHO O[C@H]1C[N@H+](C2CCOCC2)CC[C@@]12CCCN2CCc1ccccc1 ZINC000257273474 244385233 /nfs/dbraw/zinc/38/52/33/244385233.db2.gz NGSNCZMQENSTQN-SFTDATJTSA-N 1 3 344.499 2.309 40 0 EEABHO Cc1ccc(C[NH+]2CCC3(CCN(CC(=O)N(C)C)C3)CC2)cc1 ZINC000096062894 463162955 /nfs/dbraw/zinc/16/29/55/463162955.db2.gz MVEYDPHNLYDMOK-UHFFFAOYSA-N 1 3 329.488 2.371 40 0 EEABHO CN(C)CCn1c(=O)ccc2c1CC[C@@H]([NH2+]Cc1cccc(F)c1)C2 ZINC000096189647 463201626 /nfs/dbraw/zinc/20/16/26/463201626.db2.gz XASALVVGVOFDDN-GOSISDBHSA-N 1 3 343.446 2.196 40 0 EEABHO CC(C)[C@@H](O)CN1CCC[C@@]2(CCC[N@H+](C[C@@H](O)C(C)C)C2)C1 ZINC000366586757 465818251 /nfs/dbraw/zinc/81/82/51/465818251.db2.gz AWBYNCSPTOKVKS-CEXWTWQISA-N 1 3 326.525 2.198 40 0 EEABHO CC(C)[C@@H](O)CN1CCC[C@@]2(CCC[N@@H+](C[C@@H](O)C(C)C)C2)C1 ZINC000366586757 465818258 /nfs/dbraw/zinc/81/82/58/465818258.db2.gz AWBYNCSPTOKVKS-CEXWTWQISA-N 1 3 326.525 2.198 40 0 EEABHO CC(C)[C@@H](O)C[N@H+]1CCC[C@@]2(CCCN(C[C@@H](O)C(C)C)C2)C1 ZINC000366586757 465818264 /nfs/dbraw/zinc/81/82/64/465818264.db2.gz AWBYNCSPTOKVKS-CEXWTWQISA-N 1 3 326.525 2.198 40 0 EEABHO CC(C)[C@@H](O)C[N@@H+]1CCC[C@@]2(CCCN(C[C@@H](O)C(C)C)C2)C1 ZINC000366586757 465818271 /nfs/dbraw/zinc/81/82/71/465818271.db2.gz AWBYNCSPTOKVKS-CEXWTWQISA-N 1 3 326.525 2.198 40 0 EEABHO COC[C@@H]1CC2(CN1Cc1ccccn1)CC[NH+]([C@@H]1CCOC1)CC2 ZINC000096051798 277250286 /nfs/dbraw/zinc/25/02/86/277250286.db2.gz ZHGHOJCZMQELQS-MOPGFXCFSA-N 1 3 345.487 2.173 40 0 EEABHO CN(C)CCn1c(=O)ccc2c1CC[C@@H]([NH2+]Cc1cccs1)C2 ZINC000096189629 463201980 /nfs/dbraw/zinc/20/19/80/463201980.db2.gz KDZGWJIHRVHAIN-OAHLLOKOSA-N 1 3 331.485 2.119 40 0 EEABHO COc1ccc(CN2CC[C@@H]3O[C@@H](COCC[NH+](C)C)CC[C@@H]32)cc1 ZINC000096186674 463198884 /nfs/dbraw/zinc/19/88/84/463198884.db2.gz JWRXWRIUDSWRKE-AABGKKOBSA-N 1 3 348.487 2.395 40 0 EEABHO c1cncc(CN2CCC3(C[C@H](OCC[NH+]4CCCC4)CO3)CC2)c1 ZINC000096206941 463209895 /nfs/dbraw/zinc/20/98/95/463209895.db2.gz AJINHRYOFKXQNC-IBGZPJMESA-N 1 3 345.487 2.318 40 0 EEABHO Cc1ccc(C[N@@H+]2C[C@H]3CN(CCN4CCCC4)C(=O)[C@H]3C2)s1 ZINC000096245054 463225527 /nfs/dbraw/zinc/22/55/27/463225527.db2.gz SVCSQVXACPZSTD-RDJZCZTQSA-N 1 3 333.501 2.043 40 0 EEABHO Cc1ccc(C[N@H+]2C[C@H]3CN(CCN4CCCC4)C(=O)[C@H]3C2)s1 ZINC000096245054 463225528 /nfs/dbraw/zinc/22/55/28/463225528.db2.gz SVCSQVXACPZSTD-RDJZCZTQSA-N 1 3 333.501 2.043 40 0 EEABHO Cc1cccc(NC(=O)NC2CCN(C3CC[NH+](C)CC3)CC2)n1 ZINC000097102370 463324330 /nfs/dbraw/zinc/32/43/30/463324330.db2.gz IZLYYIXWHRRXHN-UHFFFAOYSA-N 1 3 331.464 2.070 40 0 EEABHO Cc1ccccc1[C@H](CN1CCOCC1)[NH2+]C[C@H]1CCCN(C)C1 ZINC000195560653 464077886 /nfs/dbraw/zinc/07/78/86/464077886.db2.gz UFCDWAOWOVJUHS-QUCCMNQESA-N 1 3 331.504 2.300 40 0 EEABHO CN1CCN([C@@H]2COC3(C2)CC[NH+](Cc2ccc(F)cc2)CC3)CC1 ZINC000096048847 463153183 /nfs/dbraw/zinc/15/31/83/463153183.db2.gz DIUUISAIHRPCCU-IBGZPJMESA-N 1 3 347.478 2.197 40 0 EEABHO c1cncc(CN2CCC3(C[C@@H](OCC[NH+]4CCCC4)CO3)CC2)c1 ZINC000096206942 463210569 /nfs/dbraw/zinc/21/05/69/463210569.db2.gz AJINHRYOFKXQNC-LJQANCHMSA-N 1 3 345.487 2.318 40 0 EEABHO CNc1cc(C)nc([C@H]2CN(C(=O)C[N@H+](C)C3CCCC3)CCO2)c1 ZINC000257332812 463781090 /nfs/dbraw/zinc/78/10/90/463781090.db2.gz XYUCVWVOIGMSLT-GOSISDBHSA-N 1 3 346.475 2.206 40 0 EEABHO CNc1cc(C)nc([C@H]2CN(C(=O)C[N@@H+](C)C3CCCC3)CCO2)c1 ZINC000257332812 463781095 /nfs/dbraw/zinc/78/10/95/463781095.db2.gz XYUCVWVOIGMSLT-GOSISDBHSA-N 1 3 346.475 2.206 40 0 EEABHO