smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1csc([C@H]2CCC[N@H+](Cc3cc(F)ccc3O)C2)n1 ZINC000180029390 337173174 /nfs/dbraw/zinc/17/31/74/337173174.db2.gz OJXLYANPJHHKOJ-LBPRGKRZSA-N 1 0 306.406 3.676 10 10 DHCERO Oc1ccccc1C[NH2+][C@H]1CCc2cc(Br)ccc21 ZINC000134230445 341210224 /nfs/dbraw/zinc/21/02/24/341210224.db2.gz FPVZOXBLBRTTEG-HNNXBMFYSA-N 1 0 318.214 3.932 10 10 DHCERO CCC[C@]1(c2cccc(O)c2)CC[N@H+](CCc2ccc(N)cc2)C1 ZINC000005139206 181208439 /nfs/dbraw/zinc/20/84/39/181208439.db2.gz HPOUDGQCZNPFSH-NRFANRHFSA-N 1 0 324.468 3.961 10 10 DHCERO C[C@@H]([NH3+])c1ccc(N2Cc3ccccc3C2)c(Br)c1 ZINC000061698156 184183933 /nfs/dbraw/zinc/18/39/33/184183933.db2.gz YJENBIJBJNTOOG-LLVKDONJSA-N 1 0 317.230 3.989 10 10 DHCERO Cc1nn(C)c(C)c1[C@H]1CCC[N@@H+]1Cc1cc(C)c(C)cc1O ZINC000122759023 337023299 /nfs/dbraw/zinc/02/32/99/337023299.db2.gz JXQKZUNFOAXNAB-QGZVFWFLSA-N 1 0 313.445 3.696 10 10 DHCERO COc1cccc(C[NH+]2CCC(OCC3CCCC3)CC2)c1O ZINC000093818353 1032558183 /nfs/dbraw/zinc/55/81/83/1032558183.db2.gz CQGYGFFJYWHHEU-UHFFFAOYSA-N 1 0 319.445 3.572 10 10 DHCERO Oc1ccc2ccccc2c1C[N@@H+]1CCO[C@H](c2ccco2)C1 ZINC000093841335 1032559936 /nfs/dbraw/zinc/55/99/36/1032559936.db2.gz IQSIUHIPYMWDPH-IBGZPJMESA-N 1 0 309.365 3.712 10 10 DHCERO C=COCCC[NH2+][C@H](CC)c1cc(Br)ccc1O ZINC000020197383 182195896 /nfs/dbraw/zinc/19/58/96/182195896.db2.gz UMBPIXIWJKSCBV-CYBMUJFWSA-N 1 0 314.223 3.746 10 10 DHCERO Cc1ccc([C@@H](C)[NH2+]Cc2cc(Br)ccc2O)o1 ZINC000226036275 337196313 /nfs/dbraw/zinc/19/63/13/337196313.db2.gz SRFRBTDWXVRUEI-SNVBAGLBSA-N 1 0 310.191 3.907 10 10 DHCERO CCOc1ccc(O)c(C[N@@H+]2CCC[C@@H](c3nccs3)C2)c1 ZINC000092788904 1032512996 /nfs/dbraw/zinc/51/29/96/1032512996.db2.gz LZPLOPYIMCYJTC-CYBMUJFWSA-N 1 0 318.442 3.627 10 10 DHCERO COCCC[NH2+][C@H](C)c1ccc(N2CCCCCC2)c(F)c1 ZINC000020550997 182230363 /nfs/dbraw/zinc/23/03/63/182230363.db2.gz ZXOLQEWHOCZOFO-OAHLLOKOSA-N 1 0 308.441 3.893 10 10 DHCERO [O-]c1ccc(Cl)c(F)c1C[NH2+][C@H]1CCOc2ccccc21 ZINC000190689887 337289539 /nfs/dbraw/zinc/28/95/39/337289539.db2.gz ANAWTPYZFBVTCA-ZDUSSCGKSA-N 1 0 307.752 3.798 10 10 DHCERO Cc1csc([C@H]2CCC[N@H+](Cc3cccc(C)c3O)C2)n1 ZINC000179962846 337172859 /nfs/dbraw/zinc/17/28/59/337172859.db2.gz QKSLFWLVAGYSSF-HNNXBMFYSA-N 1 0 302.443 3.845 10 10 DHCERO Cc1ccc([C@H](C)[NH2+]Cc2cc(Br)ccc2O)o1 ZINC000226036284 337196216 /nfs/dbraw/zinc/19/62/16/337196216.db2.gz SRFRBTDWXVRUEI-JTQLQIEISA-N 1 0 310.191 3.907 10 10 DHCERO CC1(C)C[C@@H]([NH2+]Cc2cc(F)ccc2O)c2ccccc2O1 ZINC000180833453 520524231 /nfs/dbraw/zinc/52/42/31/520524231.db2.gz IYBSHCNISSAFPT-OAHLLOKOSA-N 1 0 301.361 3.923 10 10 DHCERO Oc1ccc(Cl)cc1C[N@@H+]1CCC[C@H](c2nccs2)C1 ZINC000092788682 1032510478 /nfs/dbraw/zinc/51/04/78/1032510478.db2.gz IFZBWXNGLWRGFL-NSHDSACASA-N 1 0 308.834 3.882 10 10 DHCERO Cc1csc(C2CC[NH+](Cc3cc(C)ccc3O)CC2)n1 ZINC000092787485 1032510465 /nfs/dbraw/zinc/51/04/65/1032510465.db2.gz VXOPSFVLKQHYTQ-UHFFFAOYSA-N 1 0 302.443 3.845 10 10 DHCERO COc1cccc(C[NH+]2CCC(c3nc(C)cs3)CC2)c1O ZINC000092787455 1032511398 /nfs/dbraw/zinc/51/13/98/1032511398.db2.gz CJMVDMMYFYMFOE-UHFFFAOYSA-N 1 0 318.442 3.545 10 10 DHCERO Nc1ccc(Nc2c3ccc(N)cc3[nH+]c3cc(N)ccc32)cc1 ZINC000005161890 181211689 /nfs/dbraw/zinc/21/16/89/181211689.db2.gz UWOVKSLBXBRCJZ-UHFFFAOYSA-N 1 0 315.380 3.878 10 10 DHCERO CCN(CC)c1ccc([C@H](CN)[N@H+]2C[C@H](C)C[C@H](C)C2)cc1 ZINC000022854172 182337399 /nfs/dbraw/zinc/33/73/99/182337399.db2.gz JHOILSZQQXYGKZ-FCEWJHQRSA-N 1 0 303.494 3.511 10 10 DHCERO COc1ccc([C@H](C)[NH2+][C@@H](C)c2ccccc2O)cc1OC ZINC000194348428 338515736 /nfs/dbraw/zinc/51/57/36/338515736.db2.gz BTLMDZVTRXQMQW-STQMWFEESA-N 1 0 301.386 3.821 10 10 DHCERO CCn1c2ccccc2nc1[C@H](C)[NH2+]Cc1cc(F)ccc1O ZINC000180923258 523294794 /nfs/dbraw/zinc/29/47/94/523294794.db2.gz PEPVHGPUBNISCR-LBPRGKRZSA-N 1 0 313.376 3.752 10 10 DHCERO C[NH+](C)CC/C=C1\c2ccsc2[S@](=O)Cc2ccccc21 ZINC000006637576 563333227 /nfs/dbraw/zinc/33/32/27/563333227.db2.gz ODOQEUKFOVZYAM-JHHPEZKVSA-N 1 0 317.479 3.753 10 10 DHCERO CCOc1cccc(C[N@@H+]2CCC[C@H](c3nccs3)C2)c1O ZINC000092788674 1032509632 /nfs/dbraw/zinc/50/96/32/1032509632.db2.gz UVRGKPLLNYIYAG-AWEZNQCLSA-N 1 0 318.442 3.627 10 10 DHCERO COc1ccc(O)c([C@@H](C)[NH2+][C@@H](C)COCc2ccccc2)c1 ZINC000185582011 333370160 /nfs/dbraw/zinc/37/01/60/333370160.db2.gz IZOOFHCHGXOULB-LSDHHAIUSA-N 1 0 315.413 3.657 10 10 DHCERO COc1ccc([C@@H](C)[NH2+][C@H](C)c2ccccc2O)cc1OC ZINC000194348470 338515798 /nfs/dbraw/zinc/51/57/98/338515798.db2.gz BTLMDZVTRXQMQW-CHWSQXEVSA-N 1 0 301.386 3.821 10 10 DHCERO CCn1c2ccccc2nc1[C@@H](C)[NH2+]Cc1cccc(C)c1O ZINC000181336130 523292601 /nfs/dbraw/zinc/29/26/01/523292601.db2.gz MHBOVODASPUCJU-CQSZACIVSA-N 1 0 309.413 3.921 10 10 DHCERO CCn1c2ccccc2nc1[C@H](C)[NH2+]Cc1cccc(C)c1O ZINC000181336150 523295616 /nfs/dbraw/zinc/29/56/16/523295616.db2.gz MHBOVODASPUCJU-AWEZNQCLSA-N 1 0 309.413 3.921 10 10 DHCERO Cc1nccn1C[C@@H]1CCC[N@@H+]1Cc1cc(Cl)cc(C)c1O ZINC000180615174 527442241 /nfs/dbraw/zinc/44/22/41/527442241.db2.gz IPGFLNCXVDXSME-INIZCTEOSA-N 1 0 319.836 3.524 10 10 DHCERO Cc1nccn1C[C@H]1CCC[N@@H+]1Cc1cc(Cl)cc(C)c1O ZINC000180615154 527450485 /nfs/dbraw/zinc/45/04/85/527450485.db2.gz IPGFLNCXVDXSME-MRXNPFEDSA-N 1 0 319.836 3.524 10 10 DHCERO Oc1ccc2ccccc2c1C[N@@H+]1CCO[C@@H](c2ccco2)C1 ZINC000093841336 1032560639 /nfs/dbraw/zinc/56/06/39/1032560639.db2.gz IQSIUHIPYMWDPH-LJQANCHMSA-N 1 0 309.365 3.712 10 10 DHCERO c1cn(C[C@H]2CCC[N@@H+]2Cc2ccc(N3CCCCC3)cc2)cn1 ZINC000188415092 337273268 /nfs/dbraw/zinc/27/32/68/337273268.db2.gz ZGAZHORHHZGHQF-HXUWFJFHSA-N 1 0 324.472 3.538 10 10 DHCERO CC[C@H](c1ccc(O)cc1)[C@@H](CC(=O)C[N+]#N)c1ccc(O)cc1 ZINC000584626425 337376061 /nfs/dbraw/zinc/37/60/61/337376061.db2.gz MGDOHDZQEFYXQN-MOPGFXCFSA-N 1 0 324.380 3.635 10 10 DHCERO COCCC[NH2+][C@H](C)c1ccc(N2CCC[C@@H](C)C2)c(F)c1 ZINC000020569989 563961660 /nfs/dbraw/zinc/96/16/60/563961660.db2.gz UIHFWFAIJMIFNL-HUUCEWRRSA-N 1 0 308.441 3.749 10 10 DHCERO Oc1ccc2ccccc2c1C[NH+]1CCC(c2cc[nH]n2)CC1 ZINC000092810747 1032512929 /nfs/dbraw/zinc/51/29/29/1032512929.db2.gz RUQYFPIBFLKRHF-UHFFFAOYSA-N 1 0 307.397 3.648 10 10 DHCERO CCn1c2ccccc2nc1[C@@H](C)[NH2+]Cc1cc(C)ccc1O ZINC000076892270 185050547 /nfs/dbraw/zinc/05/05/47/185050547.db2.gz UZTWVADWJMFXIV-CQSZACIVSA-N 1 0 309.413 3.921 10 10 DHCERO C=COCCC[NH2+][C@@H](CC)c1cc(Br)ccc1O ZINC000020197385 182196386 /nfs/dbraw/zinc/19/63/86/182196386.db2.gz UMBPIXIWJKSCBV-ZDUSSCGKSA-N 1 0 314.223 3.746 10 10 DHCERO CCC[N@+]1(C)CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3 ZINC000725423017 717188858 /nfs/dbraw/zinc/18/88/58/717188858.db2.gz CHEFUWGXRQGZMD-IIBYNOLFSA-O 1 0 310.417 3.775 10 10 DHCERO Cc1nn(C)c(C)c1[C@H]1CCC[N@@H+]1Cc1cc(Cl)ccc1O ZINC000122767927 337023621 /nfs/dbraw/zinc/02/36/21/337023621.db2.gz YYMLAFWQVLOBKT-OAHLLOKOSA-N 1 0 319.836 3.733 10 10 DHCERO Cc1csc([C@@H]2CCC[N@H+](Cc3cc(F)ccc3O)C2)n1 ZINC000180029373 337173200 /nfs/dbraw/zinc/17/32/00/337173200.db2.gz OJXLYANPJHHKOJ-GFCCVEGCSA-N 1 0 306.406 3.676 10 10 DHCERO COc1ccc(O)c([C@H](C)[NH2+][C@@H](C)COCc2ccccc2)c1 ZINC000185581971 333370228 /nfs/dbraw/zinc/37/02/28/333370228.db2.gz IZOOFHCHGXOULB-GJZGRUSLSA-N 1 0 315.413 3.657 10 10 DHCERO Cc1csc([C@@H]2CCC[N@H+](Cc3cccc(C)c3O)C2)n1 ZINC000179962862 337172885 /nfs/dbraw/zinc/17/28/85/337172885.db2.gz QKSLFWLVAGYSSF-OAHLLOKOSA-N 1 0 302.443 3.845 10 10 DHCERO CN(C)c1ccc([C@H]2[NH2+]Cc3ccccc3-n3cccc32)cc1 ZINC000032917083 563443431 /nfs/dbraw/zinc/44/34/31/563443431.db2.gz VHNCBMRXSWPNDG-HXUWFJFHSA-N 1 0 303.409 3.736 10 10 DHCERO CCC[C@@]1(c2cccc(O)c2)CC[N@H+](CCc2ccc(N)cc2)C1 ZINC000005139212 181208740 /nfs/dbraw/zinc/20/87/40/181208740.db2.gz HPOUDGQCZNPFSH-OAQYLSRUSA-N 1 0 324.468 3.961 10 10 DHCERO C[C@H]([NH3+])c1ccc(N(C)Cc2ccoc2)c(Br)c1 ZINC000061696481 184183985 /nfs/dbraw/zinc/18/39/85/184183985.db2.gz YIWHBICHBLNKKV-JTQLQIEISA-N 1 0 309.207 3.698 10 10 DHCERO C[NH+](C)CC/C=C1\c2ccsc2[S@@](=O)Cc2ccccc21 ZINC000006637579 563333438 /nfs/dbraw/zinc/33/34/38/563333438.db2.gz ODOQEUKFOVZYAM-SQSNZIKMSA-N 1 0 317.479 3.753 10 10 DHCERO C[C@H]([NH3+])c1ccc(N(C)Cc2ccncc2)c(Br)c1 ZINC000061695299 184183374 /nfs/dbraw/zinc/18/33/74/184183374.db2.gz HJMWWJFZDLBOJV-NSHDSACASA-N 1 0 320.234 3.500 10 10 DHCERO Cc1nn(C)c(C)c1[C@@H]1CCC[N@@H+]1Cc1cc(Cl)ccc1O ZINC000122767715 337023697 /nfs/dbraw/zinc/02/36/97/337023697.db2.gz YYMLAFWQVLOBKT-HNNXBMFYSA-N 1 0 319.836 3.733 10 10 DHCERO CCc1nccn1[C@@H]1CCC[N@H+](Cc2cc(Cl)ccc2O)C1 ZINC000122884816 337027889 /nfs/dbraw/zinc/02/78/89/337027889.db2.gz LTMIZBFTTUOCRT-OAHLLOKOSA-N 1 0 319.836 3.642 10 10 DHCERO COCCC[NH2+][C@@H](C)c1ccc(N2CCCCCC2)c(F)c1 ZINC000020550995 182230034 /nfs/dbraw/zinc/23/00/34/182230034.db2.gz ZXOLQEWHOCZOFO-HNNXBMFYSA-N 1 0 308.441 3.893 10 10 DHCERO C[C@H]([NH2+]Cc1cc2c(cc1O)OCO2)c1cccc(Cl)c1 ZINC000042879420 183316045 /nfs/dbraw/zinc/31/60/45/183316045.db2.gz RGXUFMZSOPGZKK-JTQLQIEISA-N 1 0 305.761 3.625 10 10 DHCERO COc1ccc(O)c([C@H](C)[NH2+][C@H](C)COCc2ccccc2)c1 ZINC000185581989 333370133 /nfs/dbraw/zinc/37/01/33/333370133.db2.gz IZOOFHCHGXOULB-CABCVRRESA-N 1 0 315.413 3.657 10 10 DHCERO c1ccc2c(c1)c1c(n2CC[NH+]2CCCCC2)CCSC1 ZINC000584652615 337381141 /nfs/dbraw/zinc/38/11/41/337381141.db2.gz VYHHVLYPAVDXPQ-UHFFFAOYSA-N 1 0 300.471 3.917 10 10 DHCERO COCCC[NH2+][C@@H](C)c1ccc(N2CCC(C)CC2)c(F)c1 ZINC000020572055 536590601 /nfs/dbraw/zinc/59/06/01/536590601.db2.gz VDSQCOIHMSYMGS-HNNXBMFYSA-N 1 0 308.441 3.749 10 10 DHCERO CN1/C(=C/c2ccc3ccccc3[n+]2C)C=C[C@H]2C=CC=C[C@@H]21 ZINC000004276968 181091215 /nfs/dbraw/zinc/09/12/15/181091215.db2.gz QGCJGCLODWUMIL-UZLBHIALSA-N 1 0 301.413 3.618 10 10 DHCERO Cn1cc([C@@H]2CCC[N@@H+]2Cc2ccc(N3CCCCC3)cc2)cn1 ZINC000131824753 527299685 /nfs/dbraw/zinc/29/96/85/527299685.db2.gz BULFFBOXVPKLLJ-FQEVSTJZSA-N 1 0 324.472 3.748 10 10 DHCERO COCCC[NH2+][C@H](C)c1ccc(N2CCC[C@H](C)C2)c(F)c1 ZINC000035709572 536591460 /nfs/dbraw/zinc/59/14/60/536591460.db2.gz UIHFWFAIJMIFNL-LSDHHAIUSA-N 1 0 308.441 3.749 10 10 DHCERO Oc1ccc(Cl)cc1C[N@@H+]1CCC[C@@H](c2nccs2)C1 ZINC000092788683 1032509728 /nfs/dbraw/zinc/50/97/28/1032509728.db2.gz IFZBWXNGLWRGFL-LLVKDONJSA-N 1 0 308.834 3.882 10 10 DHCERO CCN(CC)c1ccc([C@@H](CN)[N@H+]2[C@H](C)CCC[C@@H]2C)cc1 ZINC000022854163 182337645 /nfs/dbraw/zinc/33/76/45/182337645.db2.gz UEAAQKRWMKPMRR-JTDSTZFVSA-N 1 0 303.494 3.796 10 10 DHCERO CN(C)c1ccc(C[N@@H+]2CCC[C@H](c3nccs3)C2)cc1 ZINC000092788435 1032509664 /nfs/dbraw/zinc/50/96/64/1032509664.db2.gz VNMORVRJBVJFMR-HNNXBMFYSA-N 1 0 301.459 3.589 10 10 DHCERO Cc1nn(C)c(C)c1[C@@H]1CCC[N@@H+]1Cc1cc(C)c(C)cc1O ZINC000122759311 337023538 /nfs/dbraw/zinc/02/35/38/337023538.db2.gz JXQKZUNFOAXNAB-KRWDZBQOSA-N 1 0 313.445 3.696 10 10 DHCERO CC1(C)C[C@H]([NH2+]Cc2cc(F)ccc2O)c2ccccc2O1 ZINC000180833435 520556504 /nfs/dbraw/zinc/55/65/04/520556504.db2.gz IYBSHCNISSAFPT-HNNXBMFYSA-N 1 0 301.361 3.923 10 10 DHCERO Cn1cc([C@H]2CCC[N@@H+]2Cc2ccc(N3CCCCC3)cc2)cn1 ZINC000131824929 527317367 /nfs/dbraw/zinc/31/73/67/527317367.db2.gz BULFFBOXVPKLLJ-HXUWFJFHSA-N 1 0 324.472 3.748 10 10 DHCERO CCC[N@@+]1(C)CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3 ZINC000725423009 717188838 /nfs/dbraw/zinc/18/88/38/717188838.db2.gz CHEFUWGXRQGZMD-IERDGZPVSA-O 1 0 310.417 3.775 10 10 DHCERO CCn1c2ccccc2nc1[C@H](C)[NH2+]Cc1cc(C)ccc1O ZINC000076892273 185050450 /nfs/dbraw/zinc/05/04/50/185050450.db2.gz UZTWVADWJMFXIV-AWEZNQCLSA-N 1 0 309.413 3.921 10 10 DHCERO CN(C)c1cc[n+](C(=O)N(c2ccccc2)c2ccccc2)cc1 ZINC000005659212 181268495 /nfs/dbraw/zinc/26/84/95/181268495.db2.gz RBRWMBJMVCKQMO-UHFFFAOYSA-N 1 0 318.400 3.847 10 10 DHCERO CCN(CC)c1ccc([C@H](CN)[N@H+]2[C@H](C)CCC[C@@H]2C)cc1 ZINC000022854166 182337435 /nfs/dbraw/zinc/33/74/35/182337435.db2.gz UEAAQKRWMKPMRR-FCEWJHQRSA-N 1 0 303.494 3.796 10 10 DHCERO Cc1cc(C[NH3+])ccc1N(C)Cc1ccccc1Br ZINC000048892090 183694256 /nfs/dbraw/zinc/69/42/56/183694256.db2.gz WEFWUNWFYYFEPW-UHFFFAOYSA-N 1 0 319.246 3.853 10 10 DHCERO COc1ccc(O)c(C[N@@H+]2CCC[C@@H](c3nc(C)cs3)C2)c1 ZINC000179962931 337172769 /nfs/dbraw/zinc/17/27/69/337172769.db2.gz NKJYRSYCQFAVAI-CYBMUJFWSA-N 1 0 318.442 3.545 10 10 DHCERO [O-]c1ccc(Cl)c(F)c1C[NH2+][C@@H]1CCOc2ccccc21 ZINC000190689869 337289741 /nfs/dbraw/zinc/28/97/41/337289741.db2.gz ANAWTPYZFBVTCA-CYBMUJFWSA-N 1 0 307.752 3.798 10 10 DHCERO CCn1c2ccccc2nc1[C@@H](C)[NH2+]Cc1cc(F)ccc1O ZINC000180923236 523292106 /nfs/dbraw/zinc/29/21/06/523292106.db2.gz PEPVHGPUBNISCR-GFCCVEGCSA-N 1 0 313.376 3.752 10 10 DHCERO CN(C)c1ccc(C[N@@H+]2CCC[C@@H](c3nccs3)C2)cc1 ZINC000092788436 1032510214 /nfs/dbraw/zinc/51/02/14/1032510214.db2.gz VNMORVRJBVJFMR-OAHLLOKOSA-N 1 0 301.459 3.589 10 10 DHCERO C[C@@H]([NH3+])c1ccc(N(C)Cc2ccoc2)c(Br)c1 ZINC000061696482 184183867 /nfs/dbraw/zinc/18/38/67/184183867.db2.gz YIWHBICHBLNKKV-SNVBAGLBSA-N 1 0 309.207 3.698 10 10 DHCERO CC(=O)c1cc(F)cc(C[NH2+][C@@H](C)c2ccccc2C)c1O ZINC000181563597 518288398 /nfs/dbraw/zinc/28/83/98/518288398.db2.gz HPUGNTYGPKIKDK-LBPRGKRZSA-N 1 0 301.361 3.893 10 10 DHCERO CC[C@H]([NH2+]Cc1ccccn1)c1cc(Br)ccc1O ZINC000019957588 182170215 /nfs/dbraw/zinc/17/02/15/182170215.db2.gz NLZZOTSAGAQAGP-AWEZNQCLSA-N 1 0 321.218 3.791 10 10 DHCERO CC[C@@H]([NH2+]Cc1ccccn1)c1cc(Br)ccc1O ZINC000019957584 182170266 /nfs/dbraw/zinc/17/02/66/182170266.db2.gz NLZZOTSAGAQAGP-CQSZACIVSA-N 1 0 321.218 3.791 10 10 DHCERO CCN(CC)c1ccc([C@@H](CN)[N@H+]2C[C@H](C)C[C@H](C)C2)cc1 ZINC000022854169 182337928 /nfs/dbraw/zinc/33/79/28/182337928.db2.gz JHOILSZQQXYGKZ-JTDSTZFVSA-N 1 0 303.494 3.511 10 10 DHCERO C[C@@H]([NH3+])c1ccc(N(C)Cc2ccncc2)c(Br)c1 ZINC000061695300 184183594 /nfs/dbraw/zinc/18/35/94/184183594.db2.gz HJMWWJFZDLBOJV-LLVKDONJSA-N 1 0 320.234 3.500 10 10 DHCERO c1cn(C[C@@H]2CCC[N@@H+]2Cc2ccc(N3CCCCC3)cc2)cn1 ZINC000188415115 337273248 /nfs/dbraw/zinc/27/32/48/337273248.db2.gz ZGAZHORHHZGHQF-FQEVSTJZSA-N 1 0 324.472 3.538 10 10 DHCERO COc1cccc(C[N@H+]2CC=C(c3cccs3)CC2)c1O ZINC000093533789 1032543032 /nfs/dbraw/zinc/54/30/32/1032543032.db2.gz IPWZRROGNALZQV-UHFFFAOYSA-N 1 0 301.411 3.752 10 10 DHCERO CN(Cc1csc(Br)c1)c1ccc(C[NH3+])cc1 ZINC000042360056 183258151 /nfs/dbraw/zinc/25/81/51/183258151.db2.gz SKDXLHBMKLJWJA-UHFFFAOYSA-N 1 0 311.248 3.606 10 10 DHCERO C[N@H+](Cc1cc(Br)cs1)Cc1ccc(N)cc1 ZINC000042397932 183263433 /nfs/dbraw/zinc/26/34/33/183263433.db2.gz WZZKFQYKQRLMOF-UHFFFAOYSA-N 1 0 311.248 3.725 10 10 DHCERO C[C@H]([NH3+])c1ccc(N(C)Cc2ccco2)c(Br)c1 ZINC000061695102 184183272 /nfs/dbraw/zinc/18/32/72/184183272.db2.gz QLZAJXDZWWAXTO-JTQLQIEISA-N 1 0 309.207 3.698 10 10 DHCERO COc1ccc(O)c(C[N@@H+]2CCC[C@H](c3nc(C)cs3)C2)c1 ZINC000179962947 337172819 /nfs/dbraw/zinc/17/28/19/337172819.db2.gz NKJYRSYCQFAVAI-ZDUSSCGKSA-N 1 0 318.442 3.545 10 10 DHCERO Oc1ccc(-c2cccnc2)cc1C[NH2+]CCc1cccc(F)c1 ZINC000299760984 563805028 /nfs/dbraw/zinc/80/50/28/563805028.db2.gz QAYUPZSUPXVLBV-UHFFFAOYSA-N 1 0 322.383 3.926 10 10 DHCERO CN(Cc1ccc(Br)cc1)c1ccc(C[NH3+])cc1 ZINC000042439774 183270687 /nfs/dbraw/zinc/27/06/87/183270687.db2.gz YVOXEJINHKCKRR-UHFFFAOYSA-N 1 0 305.219 3.544 10 10 DHCERO COCCC[NH2+][C@@H](C)c1ccc(N2CCC[C@@H](C)C2)c(F)c1 ZINC000020569987 563961683 /nfs/dbraw/zinc/96/16/83/563961683.db2.gz UIHFWFAIJMIFNL-CABCVRRESA-N 1 0 308.441 3.749 10 10 DHCERO Oc1ccc(Cl)cc1C[NH2+]CCc1c[nH]c2ccccc12 ZINC000020014643 182178497 /nfs/dbraw/zinc/17/84/97/182178497.db2.gz TWHOWBAIAXSDNF-UHFFFAOYSA-N 1 0 300.789 3.859 10 10 DHCERO COc1ccc(O)c([C@@H](C)[NH2+][C@H](C)COCc2ccccc2)c1 ZINC000185582029 333370247 /nfs/dbraw/zinc/37/02/47/333370247.db2.gz IZOOFHCHGXOULB-HUUCEWRRSA-N 1 0 315.413 3.657 10 10 DHCERO CN(C)c1ccc([C@@H]2[NH2+]Cc3ccccc3-n3cccc32)cc1 ZINC000032917081 563443543 /nfs/dbraw/zinc/44/35/43/563443543.db2.gz VHNCBMRXSWPNDG-FQEVSTJZSA-N 1 0 303.409 3.736 10 10 DHCERO COCCC[NH2+][C@@H](C)c1ccc(N2CCC[C@H](C)C2)c(F)c1 ZINC000253495332 563901034 /nfs/dbraw/zinc/90/10/34/563901034.db2.gz UIHFWFAIJMIFNL-GJZGRUSLSA-N 1 0 308.441 3.749 10 10 DHCERO CCOc1cccc(C[N@@H+]2CCC[C@@H](c3nccs3)C2)c1O ZINC000092788675 1032510536 /nfs/dbraw/zinc/51/05/36/1032510536.db2.gz UVRGKPLLNYIYAG-CQSZACIVSA-N 1 0 318.442 3.627 10 10 DHCERO CCOc1ccc(O)c(C[N@@H+]2CCC[C@H](c3nccs3)C2)c1 ZINC000092788903 1032511352 /nfs/dbraw/zinc/51/13/52/1032511352.db2.gz LZPLOPYIMCYJTC-ZDUSSCGKSA-N 1 0 318.442 3.627 10 10 DHCERO CN1/C(=C/c2ccc3ccccc3[n+]2C)C=C[C@H]2C=CC=C[C@H]21 ZINC000004276970 181091230 /nfs/dbraw/zinc/09/12/30/181091230.db2.gz QGCJGCLODWUMIL-OXQOHEQNSA-N 1 0 301.413 3.618 10 10 DHCERO CCn1c2ccccc2nc1[C@@H](C)[NH2+]Cc1ccc2c(c1)CCO2 ZINC000127038003 334873964 /nfs/dbraw/zinc/87/39/64/334873964.db2.gz BHAVNOMUBOVTHR-CQSZACIVSA-N 1 0 321.424 3.842 10 10 DHCERO CCc1nccn1[C@H]1CCC[N@H+](Cc2cc(Cl)ccc2O)C1 ZINC000122885062 337027808 /nfs/dbraw/zinc/02/78/08/337027808.db2.gz LTMIZBFTTUOCRT-HNNXBMFYSA-N 1 0 319.836 3.642 10 10 DHCERO COCCC[NH2+][C@H](C)c1ccc(N2CCC(C)CC2)c(F)c1 ZINC000020572056 563310891 /nfs/dbraw/zinc/31/08/91/563310891.db2.gz VDSQCOIHMSYMGS-OAHLLOKOSA-N 1 0 308.441 3.749 10 10 DHCERO