smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)N=c1[nH]o[n+](O)c1[N-]C(=O)OC ZINC000001082649 345990416 /nfs/dbraw/zinc/99/04/16/345990416.db2.gz ZFAJNRIHILRJCW-UHFFFAOYSA-N 0 2 232.152 -0.335 40 0 BBABLN C[NH+](C)CCC[NH2+]Cc1c[nH]c(=O)[nH]c1=O ZINC000001564524 383905111 /nfs/dbraw/zinc/90/51/11/383905111.db2.gz SYGRPUSRJQCVLP-UHFFFAOYSA-N 0 2 226.280 -0.896 40 0 BBABLN O=C1C=CC(n2cc(F)c(=O)[nH]c2=O)O1 ZINC000001571639 397769409 /nfs/dbraw/zinc/76/94/09/397769409.db2.gz SFIXHOUKEHBYIP-YFKPBYRVSA-N 0 2 212.136 -0.713 40 0 BBABLN O=C1C=C[C@@H](n2cc(F)c(=O)[nH]c2=O)O1 ZINC000001571639 397769403 /nfs/dbraw/zinc/76/94/03/397769403.db2.gz SFIXHOUKEHBYIP-YFKPBYRVSA-N 0 2 212.136 -0.713 40 0 BBABLN C[S@@](=N)(=O)CC[C@@H]([NH3+])[P@](=O)([O-])O ZINC000001584385 188334447 /nfs/dbraw/zinc/33/44/47/188334447.db2.gz MGPJMISAPIOFNA-DILCMSKXSA-N 0 2 216.199 -0.484 40 0 in-vitro BBABLN C[S@@](=N)(=O)CC[C@@H]([NH3+])[P@@](=O)([O-])O ZINC000001584385 188334445 /nfs/dbraw/zinc/33/44/45/188334445.db2.gz MGPJMISAPIOFNA-DILCMSKXSA-N 0 2 216.199 -0.484 40 0 in-vitro BBABLN C[C@@H](CS(=O)(=O)[O-])[NH+]1CCOCC1 ZINC000001659809 342707233 /nfs/dbraw/zinc/70/72/33/342707233.db2.gz SSVKQUFYQFAQLZ-ZETCQYMHSA-N 0 2 209.267 -0.405 40 0 BBABLN Nc1nc(N)[nH+]c(SCC(=O)[O-])n1 ZINC000001666828 342707608 /nfs/dbraw/zinc/70/76/08/342707608.db2.gz WLCOMXPSNAFACP-UHFFFAOYSA-N 0 2 201.211 -0.787 40 0 BBABLN C[NH+](C)CCOC(=O)CCOCC[NH+]1CC1 ZINC000001667836 342707545 /nfs/dbraw/zinc/70/75/45/342707545.db2.gz GEGOSONMZMYUGN-UHFFFAOYSA-N 0 2 230.308 -0.187 40 0 BBABLN CCC1(Br)C(=O)NC(=O)NC1=O ZINC000001686417 342708880 /nfs/dbraw/zinc/70/88/80/342708880.db2.gz LZAPUUNDQAWAKL-UHFFFAOYSA-N 0 2 235.037 -0.104 40 0 BBABLN O=c1[nH]c(=S)[nH]c(O)c1Nc1ccccc1 ZINC000001690466 188334589 /nfs/dbraw/zinc/33/45/89/188334589.db2.gz GMHQOKVTBZSMGN-UHFFFAOYSA-N 0 2 235.268 -0.002 40 0 BBABLN [NH3+][C@H](CCCNC1=NC(=O)CC(=O)N1)C(=O)[O-] ZINC000001719871 181614356 /nfs/dbraw/zinc/61/43/56/181614356.db2.gz HDZZTGNTZFTGES-RXMQYKEDSA-N 0 2 242.235 -0.921 40 0 BBABLN COC(=O)[C@@H](NC(=O)C(F)(F)F)[C@H](C)O ZINC000002169488 342716492 /nfs/dbraw/zinc/71/64/92/342716492.db2.gz ULMZXDYSZZAXME-IMJSIDKUSA-N 0 2 229.154 -0.413 40 0 BBABLN COC(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)O ZINC000002169490 173707523 /nfs/dbraw/zinc/70/75/23/173707523.db2.gz ULMZXDYSZZAXME-DMTCNVIQSA-N 0 2 229.154 -0.413 40 0 BBABLN COC(=O)[C@H](NC(=O)C(F)(F)F)[C@H](C)O ZINC000002169492 383954953 /nfs/dbraw/zinc/95/49/53/383954953.db2.gz ULMZXDYSZZAXME-IUYQGCFVSA-N 0 2 229.154 -0.413 40 0 BBABLN COC(=O)[C@H](NC(=O)C(F)(F)F)[C@@H](C)O ZINC000002169494 383953500 /nfs/dbraw/zinc/95/35/00/383953500.db2.gz ULMZXDYSZZAXME-QWWZWVQMSA-N 0 2 229.154 -0.413 40 0 BBABLN C[S@@](=N)(=O)CC[C@H]([NH3+])[P@](=O)([O-])O ZINC000003590911 384855669 /nfs/dbraw/zinc/85/56/69/384855669.db2.gz MGPJMISAPIOFNA-LJEIHNFPSA-N 0 2 216.199 -0.484 40 0 in-vitro BBABLN C[S@@](=N)(=O)CC[C@H]([NH3+])[P@@](=O)([O-])O ZINC000003590911 384855659 /nfs/dbraw/zinc/85/56/59/384855659.db2.gz MGPJMISAPIOFNA-LJEIHNFPSA-N 0 2 216.199 -0.484 40 0 in-vitro BBABLN O=C([O-])CCC(=O)NCC[NH+]1CCOCC1 ZINC000004187927 385145131 /nfs/dbraw/zinc/14/51/31/385145131.db2.gz LFEQSBPRIVCNRV-UHFFFAOYSA-N 0 2 230.264 -0.700 40 0 BBABLN C[S@@](=O)CC[C@@H]([NH3+])[P@](=O)([O-])O ZINC000004642766 384072281 /nfs/dbraw/zinc/07/22/81/384072281.db2.gz AQFDPNHHOMGWFQ-AUIPBDMJSA-N 0 2 201.184 -0.783 40 0 BBABLN C[S@@](=O)CC[C@@H]([NH3+])[P@@](=O)([O-])O ZINC000004642766 384072272 /nfs/dbraw/zinc/07/22/72/384072272.db2.gz AQFDPNHHOMGWFQ-AUIPBDMJSA-N 0 2 201.184 -0.783 40 0 BBABLN C[S@](=O)CC[C@@H]([NH3+])[P@](=O)([O-])O ZINC000004642767 384073008 /nfs/dbraw/zinc/07/30/08/384073008.db2.gz AQFDPNHHOMGWFQ-AQPAIEDISA-N 0 2 201.184 -0.783 40 0 BBABLN C[S@](=O)CC[C@@H]([NH3+])[P@@](=O)([O-])O ZINC000004642767 384073002 /nfs/dbraw/zinc/07/30/02/384073002.db2.gz AQFDPNHHOMGWFQ-AQPAIEDISA-N 0 2 201.184 -0.783 40 0 BBABLN CS(=O)(=O)NCc1n[nH]c(=S)o1 ZINC000005000256 385180480 /nfs/dbraw/zinc/18/04/80/385180480.db2.gz YARRTFNKQICENI-UHFFFAOYSA-N 0 2 209.252 -0.593 40 0 BBABLN C[S@@](=O)CC[C@H]([NH3+])[P@](=O)([O-])O ZINC000005519141 384118991 /nfs/dbraw/zinc/11/89/91/384118991.db2.gz AQFDPNHHOMGWFQ-IBDLBZOISA-N 0 2 201.184 -0.783 40 0 BBABLN C[S@@](=O)CC[C@H]([NH3+])[P@@](=O)([O-])O ZINC000005519141 384118985 /nfs/dbraw/zinc/11/89/85/384118985.db2.gz AQFDPNHHOMGWFQ-IBDLBZOISA-N 0 2 201.184 -0.783 40 0 BBABLN C[S@](=O)CC[C@H]([NH3+])[P@](=O)([O-])O ZINC000005519143 384117754 /nfs/dbraw/zinc/11/77/54/384117754.db2.gz AQFDPNHHOMGWFQ-IOHHNLJHSA-N 0 2 201.184 -0.783 40 0 BBABLN C[S@](=O)CC[C@H]([NH3+])[P@@](=O)([O-])O ZINC000005519143 384117745 /nfs/dbraw/zinc/11/77/45/384117745.db2.gz AQFDPNHHOMGWFQ-IOHHNLJHSA-N 0 2 201.184 -0.783 40 0 BBABLN O=C1C=CC(n2cc(F)c(=O)[nH]c2=O)O1 ZINC000005647928 346629612 /nfs/dbraw/zinc/62/96/12/346629612.db2.gz SFIXHOUKEHBYIP-RXMQYKEDSA-N 0 2 212.136 -0.713 40 0 BBABLN O=C1C=C[C@H](n2cc(F)c(=O)[nH]c2=O)O1 ZINC000005647928 346629606 /nfs/dbraw/zinc/62/96/06/346629606.db2.gz SFIXHOUKEHBYIP-RXMQYKEDSA-N 0 2 212.136 -0.713 40 0 BBABLN COC(=O)c1c(SC)nn2c1[nH]cnc2=O ZINC000006145330 384145459 /nfs/dbraw/zinc/14/54/59/384145459.db2.gz SSFBUJCOMOHMPV-UHFFFAOYSA-N 0 2 240.244 -0.074 40 0 BBABLN C[C@H](CS(=O)(=O)[O-])[NH+]1CCOCC1 ZINC000006443096 342778008 /nfs/dbraw/zinc/77/80/08/342778008.db2.gz SSVKQUFYQFAQLZ-SSDOTTSWSA-N 0 2 209.267 -0.405 40 0 BBABLN O=C(Nc1[nH]c(=O)ncc1F)c1nc[nH]n1 ZINC000006861656 182396985 /nfs/dbraw/zinc/39/69/85/182396985.db2.gz YWYZMYWFHBFJAQ-UHFFFAOYSA-N 0 2 224.155 -0.721 40 0 BBABLN O=C(Nc1[nH]c(=O)ncc1F)c1ncn[nH]1 ZINC000006861656 182396982 /nfs/dbraw/zinc/39/69/82/182396982.db2.gz YWYZMYWFHBFJAQ-UHFFFAOYSA-N 0 2 224.155 -0.721 40 0 BBABLN O=C(Nc1[nH]c(=O)ncc1F)c1nnc[nH]1 ZINC000006861656 182396978 /nfs/dbraw/zinc/39/69/78/182396978.db2.gz YWYZMYWFHBFJAQ-UHFFFAOYSA-N 0 2 224.155 -0.721 40 0 BBABLN Cn1c2[nH]c(NN=O)nc2c(=O)n(C)c1=O ZINC000008581300 342801050 /nfs/dbraw/zinc/80/10/50/342801050.db2.gz RFCCEVZBYOYWJZ-UHFFFAOYSA-N 0 2 224.180 -0.946 40 0 BBABLN O=c1[nH]c2nc(Br)[nH]c(=O)c2[nH]1 ZINC000008615786 384205224 /nfs/dbraw/zinc/20/52/24/384205224.db2.gz UABRUCAKJOTFLP-UHFFFAOYSA-N 0 2 231.009 -0.298 40 0 BBABLN C[S@](=N)(=O)CC[C@@H]([NH3+])[P@](=O)([O-])O ZINC000013099534 397840374 /nfs/dbraw/zinc/84/03/74/397840374.db2.gz MGPJMISAPIOFNA-GPWCVORUSA-N 0 2 216.199 -0.484 40 0 in-vitro BBABLN C[S@](=N)(=O)CC[C@@H]([NH3+])[P@@](=O)([O-])O ZINC000013099534 397840370 /nfs/dbraw/zinc/84/03/70/397840370.db2.gz MGPJMISAPIOFNA-GPWCVORUSA-N 0 2 216.199 -0.484 40 0 in-vitro BBABLN C[S@](=N)(=O)CC[C@H]([NH3+])[P@](=O)([O-])O ZINC000013099535 397840481 /nfs/dbraw/zinc/84/04/81/397840481.db2.gz MGPJMISAPIOFNA-BAVBESHTSA-N 0 2 216.199 -0.484 40 0 in-vitro BBABLN C[S@](=N)(=O)CC[C@H]([NH3+])[P@@](=O)([O-])O ZINC000013099535 397840479 /nfs/dbraw/zinc/84/04/79/397840479.db2.gz MGPJMISAPIOFNA-BAVBESHTSA-N 0 2 216.199 -0.484 40 0 in-vitro BBABLN Nc1nc(N)c2c([nH+]1)NC(=O)C[C@@H]2C(=O)[O-] ZINC000013637557 346963812 /nfs/dbraw/zinc/96/38/12/346963812.db2.gz SHOHAHYMXOVABI-REOHCLBHSA-N 0 2 223.192 -0.849 40 0 BBABLN Nc1nc(N)c2c([nH+]1)NC(=O)C[C@H]2C(=O)[O-] ZINC000013637560 346963713 /nfs/dbraw/zinc/96/37/13/346963713.db2.gz SHOHAHYMXOVABI-UWTATZPHSA-N 0 2 223.192 -0.849 40 0 BBABLN CSc1nn2c(nc(C)c(CCO)c2=O)[nH]1 ZINC000014164064 359752215 /nfs/dbraw/zinc/75/22/15/359752215.db2.gz RCNBFFINYZBGIU-UHFFFAOYSA-N 0 2 240.288 -0.017 40 0 BBABLN NS(=O)(=O)c1nc2[nH]cnc2c(=S)[nH]1 ZINC000017315539 342923613 /nfs/dbraw/zinc/92/36/13/342923613.db2.gz BIYHIPNRJXYTJQ-UHFFFAOYSA-N 0 2 231.262 -0.711 40 0 BBABLN O=c1c2ccccc2c2nc(=N\O)/c(=N/O)nc1-2 ZINC000019142790 342942344 /nfs/dbraw/zinc/94/23/44/342942344.db2.gz PHXUJDGNHNTHDT-HYQBVQLESA-N 0 2 242.194 -0.450 40 0 BBABLN O=C([O-])C[NH+]1CCN(C(=O)C2CC2)CC1 ZINC000020180512 385297992 /nfs/dbraw/zinc/29/79/92/385297992.db2.gz FEJMLWVANQANQF-UHFFFAOYSA-N 0 2 212.249 -0.375 40 0 BBABLN COc1ccc(-n2ncc(=O)[nH]c2=O)cc1 ZINC000034263723 388611669 /nfs/dbraw/zinc/61/16/69/388611669.db2.gz CFROFPBGAZVQJG-UHFFFAOYSA-N 0 2 219.200 -0.071 40 0 BBABLN Cc1cncn2c(=O)c(C=O)c(O)nc12 ZINC000053944059 384809397 /nfs/dbraw/zinc/80/93/97/384809397.db2.gz KXZIYMFDBQYVBO-UHFFFAOYSA-N 0 2 205.173 -0.084 40 0 BBABLN CC(C)NC(=O)C[NH+]1CC(C(=O)[O-])C1 ZINC000070569528 343141659 /nfs/dbraw/zinc/14/16/59/343141659.db2.gz QZIXMCPUVQMDTN-UHFFFAOYSA-N 0 2 200.238 -0.473 40 0 BBABLN CC(C)(C)NC(=O)C[NH+]1CC(C(=O)[O-])C1 ZINC000070569700 343141292 /nfs/dbraw/zinc/14/12/92/343141292.db2.gz FRQOKEHQMXNBKA-UHFFFAOYSA-N 0 2 214.265 -0.083 40 0 BBABLN O=C([O-])C1C[NH+](CC(=O)NCc2ccco2)C1 ZINC000071173652 343237158 /nfs/dbraw/zinc/23/71/58/343237158.db2.gz CIRALVKGVVWFAU-UHFFFAOYSA-N 0 2 238.243 -0.088 40 0 BBABLN CCOC(=O)[C@H]([NH3+])CC[P@](=O)([O-])O ZINC000072201443 170274161 /nfs/dbraw/zinc/27/41/61/170274161.db2.gz OYFPTJVOBATCBU-RXMQYKEDSA-N 0 2 211.154 -0.555 40 0 BBABLN CCOC(=O)[C@H]([NH3+])CC[P@@](=O)([O-])O ZINC000072201443 170274160 /nfs/dbraw/zinc/27/41/60/170274160.db2.gz OYFPTJVOBATCBU-RXMQYKEDSA-N 0 2 211.154 -0.555 40 0 BBABLN CCOC(=O)[C@@H]([NH3+])CC[P@](=O)([O-])O ZINC000072201444 170252488 /nfs/dbraw/zinc/25/24/88/170252488.db2.gz OYFPTJVOBATCBU-YFKPBYRVSA-N 0 2 211.154 -0.555 40 0 BBABLN CCOC(=O)[C@@H]([NH3+])CC[P@@](=O)([O-])O ZINC000072201444 170252487 /nfs/dbraw/zinc/25/24/87/170252487.db2.gz OYFPTJVOBATCBU-YFKPBYRVSA-N 0 2 211.154 -0.555 40 0 BBABLN O=c1[nH]nc(CN2C(=O)c3ccccc3C2=O)[nH]1 ZINC000072219823 182844591 /nfs/dbraw/zinc/84/45/91/182844591.db2.gz DDVAMYWMJKPZGL-UHFFFAOYSA-N 0 2 244.210 -0.106 40 0 BBABLN CCCCS(=O)(=O)c1nc(N)n[nH]1 ZINC000085343321 343591947 /nfs/dbraw/zinc/59/19/47/343591947.db2.gz WOXRDHHOLWPNLF-UHFFFAOYSA-N 0 2 204.255 -0.039 40 0 BBABLN CC(C)(C)OC(=O)[C@H]([NH3+])COCC(=O)[O-] ZINC000095496219 384381365 /nfs/dbraw/zinc/38/13/65/384381365.db2.gz RJJLHULEKKKZIM-ZCFIWIBFSA-N 0 2 219.237 -0.243 40 0 BBABLN CC(C)(C)OC(=O)[C@@H]([NH3+])COCC(=O)[O-] ZINC000095496220 384381316 /nfs/dbraw/zinc/38/13/16/384381316.db2.gz RJJLHULEKKKZIM-LURJTMIESA-N 0 2 219.237 -0.243 40 0 BBABLN CN1C(=O)C[NH+]=C1N1CCC(C(=O)[O-])CC1 ZINC000096517167 172964165 /nfs/dbraw/zinc/96/41/65/172964165.db2.gz PRUJVLCOIWGEDI-UHFFFAOYSA-N 0 2 225.248 -0.389 40 0 BBABLN CS(=O)(=O)[C@@H](CO)C(=O)c1ccc(N)cc1 ZINC000096518750 385260812 /nfs/dbraw/zinc/26/08/12/385260812.db2.gz WXQXSDCQLNPMDK-VIFPVBQESA-N 0 2 243.284 -0.143 40 0 BBABLN CS(=O)(=O)[C@H](CO)C(=O)c1ccc(N)cc1 ZINC000096518751 385261855 /nfs/dbraw/zinc/26/18/55/385261855.db2.gz WXQXSDCQLNPMDK-SECBINFHSA-N 0 2 243.284 -0.143 40 0 BBABLN CS(=O)(=O)[C@@H](CO)C(=O)c1cccc(N)c1 ZINC000096518756 385262067 /nfs/dbraw/zinc/26/20/67/385262067.db2.gz NDZPIOFOXIASTO-VIFPVBQESA-N 0 2 243.284 -0.143 40 0 BBABLN CS(=O)(=O)[C@H](CO)C(=O)c1cccc(N)c1 ZINC000096518757 385262567 /nfs/dbraw/zinc/26/25/67/385262567.db2.gz NDZPIOFOXIASTO-SECBINFHSA-N 0 2 243.284 -0.143 40 0 BBABLN COC(=O)Cc1c(C)nc2[nH]c(C)nn2c1=O ZINC000100069647 384615078 /nfs/dbraw/zinc/61/50/78/384615078.db2.gz PIRDUXZMZFNWRN-UHFFFAOYSA-N 0 2 236.231 -0.250 40 0 BBABLN COC(=O)C=c1nc2c([nH]c1=O)=NON2 ZINC000100563176 384335105 /nfs/dbraw/zinc/33/51/05/384335105.db2.gz GHLHZFKFSPTSPK-NSCUHMNNSA-N 0 2 210.149 -0.510 40 0 BBABLN O=c1cc(O)n(Cc2ccco2)c(=O)[nH]1 ZINC000102585846 384578488 /nfs/dbraw/zinc/57/84/88/384578488.db2.gz ITMFNXLZAGRROS-UHFFFAOYSA-N 0 2 208.173 -0.117 40 0 BBABLN O=c1cc(O)[nH]c(=O)n1Cc1ccco1 ZINC000102585846 384578481 /nfs/dbraw/zinc/57/84/81/384578481.db2.gz ITMFNXLZAGRROS-UHFFFAOYSA-N 0 2 208.173 -0.117 40 0 BBABLN C[C@H](O)[C@@H](O)[C@H]1C=Nc2c([nH]c(N)nc2=O)N1 ZINC000113418343 365821071 /nfs/dbraw/zinc/82/10/71/365821071.db2.gz RGCXAAJZQIYZBG-MRKVFDINSA-N 0 2 239.235 -0.998 40 0 BBABLN C[C@H](O)[C@H](O)[C@H]1C=Nc2c([nH]c(N)nc2=O)N1 ZINC000113418347 365820997 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