smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNC(=O)[C@@H]1CN(c2ccc(OC)cc2)CC[N@@H+]1C(C)C ZINC000248025913 334293626 /nfs/dbraw/zinc/29/36/26/334293626.db2.gz WFBBELCZWINSNC-HNNXBMFYSA-N 1 1 291.395 1.340 40 10 CDCBMO CNC(=O)[C@@H]1CN(c2ccc(OC)cc2)CC[N@H+]1C(C)C ZINC000248025913 334293627 /nfs/dbraw/zinc/29/36/27/334293627.db2.gz WFBBELCZWINSNC-HNNXBMFYSA-N 1 1 291.395 1.340 40 10 CDCBMO CCCCN1C(=O)NC(=O)C(=CNCCC[NH+](C)C)C1=O ZINC000102616826 1174668987 /nfs/dbraw/zinc/66/89/87/1174668987.db2.gz XWVCSCUUJUNROC-KHPPLWFESA-N 1 1 296.371 1.130 40 10 CDCBMO [NH3+][C@H](Cc1ccc(O)c(O)c1)C(=O)OCc1ccccc1 ZINC000001719700 169749976 /nfs/dbraw/zinc/74/99/76/169749976.db2.gz KZQJKVJONMBQQU-CYBMUJFWSA-N 1 1 287.315 1.711 40 10 CDCBMO CCC[N@@H+](Cc1ccc(N)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000038084944 174096331 /nfs/dbraw/zinc/09/63/31/174096331.db2.gz GZZFNCOIEWPSGB-AWEZNQCLSA-N 1 1 282.409 1.668 40 10 CDCBMO COc1ccc(N2CC[NH+](C)CC2)c([N+](=O)[O-])c1 ZINC000045886096 277909021 /nfs/dbraw/zinc/90/90/21/277909021.db2.gz NESFHSAJPVQMHL-UHFFFAOYSA-N 1 1 251.286 1.355 40 10 CDCBMO C[N@H+]1C[C@@H]2CN(Cc3ccccc3O)CCN2C(C)(C)C1 ZINC000253406914 373699983 /nfs/dbraw/zinc/69/99/83/373699983.db2.gz VGDDWBSJXDMIFW-OAHLLOKOSA-N 1 1 289.423 1.602 40 10 biogenic,in-vitro CDCBMO CN1C[C@@H]2C[N@H+](Cc3ccccc3O)CCN2C(C)(C)C1 ZINC000253406914 373699991 /nfs/dbraw/zinc/69/99/91/373699991.db2.gz VGDDWBSJXDMIFW-OAHLLOKOSA-N 1 1 289.423 1.602 40 10 biogenic,in-vitro CDCBMO CN1C[C@@H]2C[N@@H+](Cc3ccccc3O)CCN2C(C)(C)C1 ZINC000253406914 373699999 /nfs/dbraw/zinc/69/99/99/373699999.db2.gz VGDDWBSJXDMIFW-OAHLLOKOSA-N 1 1 289.423 1.602 40 10 biogenic,in-vitro CDCBMO CC[NH+]1CCN(c2cc3c(cc2[N+](=O)[O-])OCO3)CC1 ZINC000217725647 375717681 /nfs/dbraw/zinc/71/76/81/375717681.db2.gz MRMXDALYBCQUIG-UHFFFAOYSA-N 1 1 279.296 1.465 40 10 CDCBMO COc1cc2c(c(O)c1OC)[C@@H](C)[N@@H+](C)C[C@H]2O ZINC000003847418 356011113 /nfs/dbraw/zinc/01/11/13/356011113.db2.gz PNXVZPCYRRIPLQ-VXNVDRBHSA-N 1 1 253.298 1.449 40 10 CDCBMO C[N@H+](Cc1ccc(N)cc1)[C@]1(C)CCS(=O)(=O)C1 ZINC000575422727 364835652 /nfs/dbraw/zinc/83/56/52/364835652.db2.gz WDPDKPULYXQARE-CYBMUJFWSA-N 1 1 268.382 1.278 40 10 CDCBMO C[N@@H+](Cc1ccc(N)cc1)[C@]1(C)CCS(=O)(=O)C1 ZINC000575422727 364835654 /nfs/dbraw/zinc/83/56/54/364835654.db2.gz WDPDKPULYXQARE-CYBMUJFWSA-N 1 1 268.382 1.278 40 10 CDCBMO CCN(CC)c1ccc(C[NH2+]CCNC[C@@H](C)O)cc1 ZINC000022074877 171351963 /nfs/dbraw/zinc/35/19/63/171351963.db2.gz PHPNXUTYWFDJON-CQSZACIVSA-N 1 1 279.428 1.593 40 10 CDCBMO CC(C)C[N@@H+](Cc1ccc(N)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000575419898 364819589 /nfs/dbraw/zinc/81/95/89/364819589.db2.gz AHWWAIRNUSPCDS-OAHLLOKOSA-N 1 1 296.436 1.914 40 10 CDCBMO C[NH+]1CCN(c2cc3c(cc2[N+](=O)[O-])OCO3)CC1 ZINC000217725531 375717862 /nfs/dbraw/zinc/71/78/62/375717862.db2.gz QYUHBUKXQWSUKQ-UHFFFAOYSA-N 1 1 265.269 1.075 40 10 CDCBMO COc1cc2c(c(O)c1OC)[C@H](C)[N@@H+](C)C[C@@H]2O ZINC000003847421 356011323 /nfs/dbraw/zinc/01/13/23/356011323.db2.gz PNXVZPCYRRIPLQ-CBAPKCEASA-N 1 1 253.298 1.449 40 10 CDCBMO CC(C)C[N@@H+](Cc1ccc(N)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000575419897 364819101 /nfs/dbraw/zinc/81/91/01/364819101.db2.gz AHWWAIRNUSPCDS-HNNXBMFYSA-N 1 1 296.436 1.914 40 10 CDCBMO CN1CCN([C@H](C[NH3+])c2ccc3c(c2)CCCN3C)CC1 ZINC000034936247 282964085 /nfs/dbraw/zinc/96/40/85/282964085.db2.gz QANTUAMJUURSML-QGZVFWFLSA-N 1 1 288.439 1.316 40 10 CDCBMO COc1cc2c(c(O)c1OC)[C@H](C)[N@@H+](C)C[C@H]2O ZINC000003847419 356011013 /nfs/dbraw/zinc/01/10/13/356011013.db2.gz PNXVZPCYRRIPLQ-IONNQARKSA-N 1 1 253.298 1.449 40 10 CDCBMO OCC[NH+](CCO)Cc1cc(Cl)c2cccnc2c1O ZINC000001717581 355949819 /nfs/dbraw/zinc/94/98/19/355949819.db2.gz GUIUBQVCTXKBAQ-UHFFFAOYSA-N 1 1 296.754 1.380 40 10 CDCBMO CCN(CC)c1ccc(C[NH2+]CCNC[C@H](C)O)cc1 ZINC000022074879 262344278 /nfs/dbraw/zinc/34/42/78/262344278.db2.gz PHPNXUTYWFDJON-AWEZNQCLSA-N 1 1 279.428 1.593 40 10 CDCBMO Nc1ccc(/N=N\c2ccc(S(N)(=O)=O)cc2)c(N)[nH+]1 ZINC000104090443 185894489 /nfs/dbraw/zinc/89/44/89/185894489.db2.gz QPDUJRACYIFHEB-MSUUIHNZSA-N 1 1 292.324 1.309 40 10 CDCBMO [NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)OCc1ccccc1 ZINC000002008103 364520351 /nfs/dbraw/zinc/52/03/51/364520351.db2.gz KZQJKVJONMBQQU-ZDUSSCGKSA-N 1 1 287.315 1.711 40 10 CDCBMO CC[N@H+](Cc1ccc(N)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000038084937 174095074 /nfs/dbraw/zinc/09/50/74/174095074.db2.gz AMXAZPSXQMQGJG-CYBMUJFWSA-N 1 1 268.382 1.278 40 10 CDCBMO CC[N@@H+](Cc1ccc(N)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000038084937 174095076 /nfs/dbraw/zinc/09/50/76/174095076.db2.gz AMXAZPSXQMQGJG-CYBMUJFWSA-N 1 1 268.382 1.278 40 10 CDCBMO CC[N@H+](Cc1ccc(N)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000038084938 174095653 /nfs/dbraw/zinc/09/56/53/174095653.db2.gz AMXAZPSXQMQGJG-ZDUSSCGKSA-N 1 1 268.382 1.278 40 10 CDCBMO CC[N@@H+](Cc1ccc(N)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000038084938 174095657 /nfs/dbraw/zinc/09/56/57/174095657.db2.gz AMXAZPSXQMQGJG-ZDUSSCGKSA-N 1 1 268.382 1.278 40 10 CDCBMO CNC(=O)[C@H]1CN(c2ccc(OC)cc2)CC[N@@H+]1C(C)C ZINC000072361502 357830184 /nfs/dbraw/zinc/83/01/84/357830184.db2.gz WFBBELCZWINSNC-OAHLLOKOSA-N 1 1 291.395 1.340 40 10 CDCBMO CNC(=O)[C@H]1CN(c2ccc(OC)cc2)CC[N@H+]1C(C)C ZINC000072361502 357830188 /nfs/dbraw/zinc/83/01/88/357830188.db2.gz WFBBELCZWINSNC-OAHLLOKOSA-N 1 1 291.395 1.340 40 10 CDCBMO N#[N+]CC(=O)[C@H]1O[C@H]1c1ccc(Br)cc1 ZINC000005568109 534975186 /nfs/dbraw/zinc/97/51/86/534975186.db2.gz BOTDIISRJCXVTK-VHSXEESVSA-N 1 1 267.082 1.759 40 10 CDCBMO Cn1ccnc1-c1nccnc1[C@H]1CCC[N@@H+](CCO)C1 ZINC000257338041 190036627 /nfs/dbraw/zinc/03/66/27/190036627.db2.gz YVNPKVFEOLXXAI-LBPRGKRZSA-N 1 1 287.367 1.049 40 10 CDCBMO N#[N+]CC(=O)[C@H]1O[C@@H]1c1ccc(Br)cc1 ZINC000005568107 534974877 /nfs/dbraw/zinc/97/48/77/534974877.db2.gz BOTDIISRJCXVTK-NXEZZACHSA-N 1 1 267.082 1.759 40 10 CDCBMO COc1cc2c(c(O)c1OC)[C@@H](C)[N@@H+](C)C[C@@H]2O ZINC000003847420 356011346 /nfs/dbraw/zinc/01/13/46/356011346.db2.gz PNXVZPCYRRIPLQ-APPZFPTMSA-N 1 1 253.298 1.449 40 10 CDCBMO Cn1ccnc1-c1nccnc1[C@@H]1CCC[N@@H+](CCO)C1 ZINC000257338040 190036445 /nfs/dbraw/zinc/03/64/45/190036445.db2.gz YVNPKVFEOLXXAI-GFCCVEGCSA-N 1 1 287.367 1.049 40 10 CDCBMO Cc1cc(Nc2ccc(N)cc2)nc(N2CCOCC2)[nH+]1 ZINC000217511662 375661252 /nfs/dbraw/zinc/66/12/52/375661252.db2.gz FBMMDMKABGXDLX-UHFFFAOYSA-N 1 1 285.351 1.947 40 10 CDCBMO CC[N@@H+](Cc1ccc(N)cc1)[C@]1(C)CCS(=O)(=O)C1 ZINC000575422804 364836995 /nfs/dbraw/zinc/83/69/95/364836995.db2.gz WNNDXAZNSIMXIM-CQSZACIVSA-N 1 1 282.409 1.668 40 10 CDCBMO C[NH+](C)Cc1cc(C(=O)[O-])cc(C[NH+](C)C)c1O ZINC000001670762 360434043 /nfs/dbraw/zinc/43/40/43/360434043.db2.gz YGQVYFAHDYFWHO-UHFFFAOYSA-N 1 1 252.314 1.214 40 10 in-vitro CDCBMO C[N@H+](Cc1ccc(N)cc1)[C@@]1(C)CCS(=O)(=O)C1 ZINC000575422742 364837237 /nfs/dbraw/zinc/83/72/37/364837237.db2.gz WDPDKPULYXQARE-ZDUSSCGKSA-N 1 1 268.382 1.278 40 10 CDCBMO C[N@@H+](Cc1ccc(N)cc1)[C@@]1(C)CCS(=O)(=O)C1 ZINC000575422742 364837240 /nfs/dbraw/zinc/83/72/40/364837240.db2.gz WDPDKPULYXQARE-ZDUSSCGKSA-N 1 1 268.382 1.278 40 10 CDCBMO Nc1ccc(/N=N/c2ccc(S(N)(=O)=O)cc2)c(N)[nH+]1 ZINC000012410614 356298448 /nfs/dbraw/zinc/29/84/48/356298448.db2.gz QPDUJRACYIFHEB-WUKNDPDISA-N 1 1 292.324 1.309 40 10 CDCBMO CCCCOC(=O)[C@@H]([NH3+])Cc1ccc(O)c(O)c1 ZINC000058124709 357378486 /nfs/dbraw/zinc/37/84/86/357378486.db2.gz QDMOINLDXCZCEK-JTQLQIEISA-N 1 1 253.298 1.311 40 10 CDCBMO COc1cc(N)c(N2CC[NH+](C)CC2)c(Cl)c1 ZINC000045886089 274096266 /nfs/dbraw/zinc/09/62/66/274096266.db2.gz VDDYHARAZUTPLC-UHFFFAOYSA-N 1 1 255.749 1.683 40 10 CDCBMO Cc1cc(N2CCOCC2)ccc1C[N@H+]1CC[C@@H](CO)C1 ZINC000019570619 356492619 /nfs/dbraw/zinc/49/26/19/356492619.db2.gz MTINURKKHJNOOI-OAHLLOKOSA-N 1 1 290.407 1.646 40 10 CDCBMO CN1CCN([C@@H](C[NH3+])c2ccc3c(c2)CCCN3C)CC1 ZINC000034936246 282961315 /nfs/dbraw/zinc/96/13/15/282961315.db2.gz QANTUAMJUURSML-KRWDZBQOSA-N 1 1 288.439 1.316 40 10 CDCBMO Cc1nc2c(c(=O)[nH]1)CC[N@@H+](Cc1ccccc1O)C2 ZINC000072373667 176385156 /nfs/dbraw/zinc/38/51/56/176385156.db2.gz JRZPYBLQDHMKSS-UHFFFAOYSA-N 1 1 271.320 1.342 40 10 CDCBMO Cc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccc(N(C)C)cc1)CC2 ZINC000012117853 356287880 /nfs/dbraw/zinc/28/78/80/356287880.db2.gz HBEBONJSOODRHH-UHFFFAOYSA-N 1 1 298.390 1.703 40 10 CDCBMO CC[N@@H+](Cc1ccc(N)cc1)[C@@]1(C)CCS(=O)(=O)C1 ZINC000575422799 364838056 /nfs/dbraw/zinc/83/80/56/364838056.db2.gz WNNDXAZNSIMXIM-AWEZNQCLSA-N 1 1 282.409 1.668 40 10 CDCBMO Cc1cc(N2CCOCC2)ccc1C[N@H+]1CC[C@H](CO)C1 ZINC000019570622 356492051 /nfs/dbraw/zinc/49/20/51/356492051.db2.gz MTINURKKHJNOOI-HNNXBMFYSA-N 1 1 290.407 1.646 40 10 CDCBMO N#[N+]CC(=O)[C@@H]1O[C@@H]1c1ccc(Br)cc1 ZINC000005568104 534974528 /nfs/dbraw/zinc/97/45/28/534974528.db2.gz BOTDIISRJCXVTK-ZJUUUORDSA-N 1 1 267.082 1.759 40 10 CDCBMO N#[N+]CC(=O)[C@@H]1O[C@H]1c1ccc(Br)cc1 ZINC000005568105 534973848 /nfs/dbraw/zinc/97/38/48/534973848.db2.gz BOTDIISRJCXVTK-UWVGGRQHSA-N 1 1 267.082 1.759 40 10 CDCBMO CCC[N@@H+](Cc1ccc(N)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000038084943 174096184 /nfs/dbraw/zinc/09/61/84/174096184.db2.gz GZZFNCOIEWPSGB-CQSZACIVSA-N 1 1 282.409 1.668 40 10 CDCBMO CO[C@H]1COCC[N@@H+](Cc2ccc(N(C)C)cc2)C1 ZINC000077265953 177247266 /nfs/dbraw/zinc/24/72/66/177247266.db2.gz OXNOEALLEQMROO-OAHLLOKOSA-N 1 1 264.369 1.600 40 10 biogenic,in-vitro CDCBMO