smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CONC(=O)C[NH2+][C@@H](C)CC(C)(C)C#N ZINC000896923826 583858490 /nfs/dbraw/zinc/85/84/90/583858490.db2.gz IYZPZWNDJXNVEH-QMMMGPOBSA-N -1 2 213.281 0.582 20 30 BCEDLM O=C([O-])CNN=Cc1ccc([N+](=O)[O-])c(O)c1 ZINC000814958241 586658104 /nfs/dbraw/zinc/65/81/04/586658104.db2.gz GYCUYWGUBUSXGP-UHFFFAOYSA-N -1 2 239.187 0.309 20 30 BCEDLM C#CC[NH+](CC#C)Cc1ccc(-c2nn[nH]n2)o1 ZINC000823845410 587242585 /nfs/dbraw/zinc/24/25/85/587242585.db2.gz QZRNPFZRLCLZDY-UHFFFAOYSA-N -1 2 241.254 0.528 20 30 BCEDLM C=CC[C@@H](CO)NC(=O)c1cccc2[nH]nnc21 ZINC000188796762 346841769 /nfs/dbraw/zinc/84/17/69/346841769.db2.gz HRHWLFARGLPTFZ-QMMMGPOBSA-N -1 2 246.270 0.625 20 30 BCEDLM C=CCCONC(=O)CSc1n[nH]c(=O)[n-]1 ZINC000856033408 588857165 /nfs/dbraw/zinc/85/71/65/588857165.db2.gz FUBMMYNZBMCHCH-UHFFFAOYSA-N -1 2 244.276 0.226 20 30 BCEDLM C[C@H](F)CCn1c(=O)[n-]cc(C#N)c1=O ZINC000335478120 384289726 /nfs/dbraw/zinc/28/97/26/384289726.db2.gz JSCUWJLVTURMKA-LURJTMIESA-N -1 2 211.196 0.156 20 30 BCEDLM C[C@@H]1C[N@H+](C2CC2)CC1=NNS(C)(=O)=O ZINC000764699349 585471124 /nfs/dbraw/zinc/47/11/24/585471124.db2.gz FJUBLMALTSTZJT-SSDOTTSWSA-N -1 2 231.321 0.006 20 30 BCEDLM C[C@H]1COC(=O)C1=NNc1ccc(C(=O)[O-])cn1 ZINC000794923368 586055392 /nfs/dbraw/zinc/05/53/92/586055392.db2.gz OXPMJRNUMBQDPQ-LURJTMIESA-N -1 2 249.226 0.741 20 30 BCEDLM C[C@H](CC(=O)[O-])C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000827324957 587377294 /nfs/dbraw/zinc/37/72/94/587377294.db2.gz NGPCSQJOAFEVRJ-RXMQYKEDSA-N -1 2 247.214 0.202 20 30 BCEDLM C=C[C@@H](C)O[N-]C(=O)C1=NNC(C)C1=O ZINC000846546836 588274214 /nfs/dbraw/zinc/27/42/14/588274214.db2.gz GYPGZRCWOBOXGQ-RXMQYKEDSA-N -1 2 211.221 0.660 20 30 BCEDLM C[C@@H](F)CCn1c(=O)[n-]cc(C#N)c1=O ZINC000335478121 384289560 /nfs/dbraw/zinc/28/95/60/384289560.db2.gz JSCUWJLVTURMKA-ZCFIWIBFSA-N -1 2 211.196 0.156 20 30 BCEDLM C=C[C@H](CO)[NH2+][C@@H](C)c1nc(C)cc(=O)[nH]1 ZINC000662168385 412016727 /nfs/dbraw/zinc/01/67/27/412016727.db2.gz DHXJJEXDCIAPCR-DTWKUNHWSA-N -1 2 223.276 0.688 20 30 BCEDLM C[C@H]1C[N@H+](C2CC2)CC1=NNS(C)(=O)=O ZINC000764699352 585471308 /nfs/dbraw/zinc/47/13/08/585471308.db2.gz FJUBLMALTSTZJT-ZETCQYMHSA-N -1 2 231.321 0.006 20 30 BCEDLM O=C([O-])CNN=Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000814958925 586658497 /nfs/dbraw/zinc/65/84/97/586658497.db2.gz ALXJNHMWQJZKEF-UHFFFAOYSA-N -1 2 239.187 0.309 20 30 BCEDLM Cc1csc(C(C#N)C(=O)CNC(=O)[O-])n1 ZINC000738813615 600129739 /nfs/dbraw/zinc/12/97/39/600129739.db2.gz AYBHFLXRDPVOCQ-ZCFIWIBFSA-N -1 2 239.256 0.895 20 30 BCEDLM N#Cc1cc(O)cc(C(=O)NCc2c[nH]c[nH+]2)c1 ZINC000589183771 346674458 /nfs/dbraw/zinc/67/44/58/346674458.db2.gz MZMOLTXYETZRFL-UHFFFAOYSA-N -1 2 242.238 0.917 20 30 BCEDLM O=C(NO)c1cccc(-n2cc[nH+]c2)n1 ZINC000671995954 487926437 /nfs/dbraw/zinc/92/64/37/487926437.db2.gz NJEQUWGWSNTRNA-UHFFFAOYSA-N -1 2 204.189 0.386 20 30 BCEDLM O=C1[N-]C(=O)/C(=N\OC2CCCCC2)C(=O)N1 ZINC000814227355 586618438 /nfs/dbraw/zinc/61/84/38/586618438.db2.gz UCJMNLDDUVRQSI-UHFFFAOYSA-N -1 2 239.231 0.058 20 30 BCEDLM O=C1[N-]C(=O)/C(=N/OC2CCCCC2)C(=O)N1 ZINC000814227355 586618439 /nfs/dbraw/zinc/61/84/39/586618439.db2.gz UCJMNLDDUVRQSI-UHFFFAOYSA-N -1 2 239.231 0.058 20 30 BCEDLM C=C(C)CO[N-]C(=O)C1=NNC(C)C1=O ZINC000846535833 588271484 /nfs/dbraw/zinc/27/14/84/588271484.db2.gz FCNADVWBEUVHOQ-UHFFFAOYSA-N -1 2 211.221 0.661 20 30 BCEDLM C=C[C@@H](C)ONC(=O)CSc1n[nH]c(=O)[n-]1 ZINC000846550526 588275443 /nfs/dbraw/zinc/27/54/43/588275443.db2.gz SVYMGPBHIJHRLZ-RXMQYKEDSA-N -1 2 244.276 0.225 20 30 BCEDLM Cc1ccc(O)c(C(=O)NC2=NC(=O)CN2)c1 ZINC000050222924 343611339 /nfs/dbraw/zinc/61/13/39/343611339.db2.gz PDUKYPAKIBYBFX-UHFFFAOYSA-N -1 2 233.227 0.491 20 30 BCEDLM C#CC[NH+]1CCN(C(=O)c2cccc(O)c2)CC1 ZINC000177642293 188079717 /nfs/dbraw/zinc/07/97/17/188079717.db2.gz NWDXMSXWAFVVLI-UHFFFAOYSA-N -1 2 244.294 0.783 20 30 BCEDLM Cn1[nH]c([C@H]2CCC[N@H+]2CCCC#N)nc1=N ZINC000332376134 134004402 /nfs/dbraw/zinc/00/44/02/134004402.db2.gz FCOPAQJYBYFTTR-SECBINFHSA-N -1 2 234.307 0.668 20 30 BCEDLM C=C(C)CONC(=O)CSc1n[nH]c(=O)[n-]1 ZINC000846535344 588271008 /nfs/dbraw/zinc/27/10/08/588271008.db2.gz YYQDIXZJCUEIAR-UHFFFAOYSA-N -1 2 244.276 0.226 20 30 BCEDLM N#CCNC(=O)c1cccc2[nH]nnc21 ZINC000541891517 388873531 /nfs/dbraw/zinc/87/35/31/388873531.db2.gz QCQRHAHEIDSCIU-UHFFFAOYSA-N -1 2 201.189 0.211 20 30 BCEDLM Cn1[nH]c([C@@H]2CCC[N@H+]2CCCC#N)nc1=N ZINC000332376136 134004629 /nfs/dbraw/zinc/00/46/29/134004629.db2.gz FCOPAQJYBYFTTR-VIFPVBQESA-N -1 2 234.307 0.668 20 30 BCEDLM O=C([O-])CNN=Cc1cc([N+](=O)[O-])ccc1O ZINC000814958768 586658434 /nfs/dbraw/zinc/65/84/34/586658434.db2.gz PYNJFQRYMLFJJI-UHFFFAOYSA-N -1 2 239.187 0.309 20 30 BCEDLM C#CCNC(=O)c1cccc2[nH]nnc21 ZINC000163440537 323040706 /nfs/dbraw/zinc/04/07/06/323040706.db2.gz RQBGUUHOGJVSDA-UHFFFAOYSA-N -1 2 200.201 0.321 20 30 BCEDLM N#Cc1ccc(C(=O)NCc2c[nH]c[nH+]2)cc1O ZINC000442642254 488126602 /nfs/dbraw/zinc/12/66/02/488126602.db2.gz BPTRJDRAKIZFNP-UHFFFAOYSA-N -1 2 242.238 0.917 20 30 BCEDLM C=CC[C@H](CO)NC(=O)c1cccc2[nH]nnc21 ZINC000188796783 346842057 /nfs/dbraw/zinc/84/20/57/346842057.db2.gz HRHWLFARGLPTFZ-MRVPVSSYSA-N -1 2 246.270 0.625 20 30 BCEDLM C[C@@H]1COC(=O)C1=NNc1ccc(C(=O)[O-])cn1 ZINC000794923369 586055370 /nfs/dbraw/zinc/05/53/70/586055370.db2.gz OXPMJRNUMBQDPQ-ZCFIWIBFSA-N -1 2 249.226 0.741 20 30 BCEDLM Cc1csc(C(C#N)C(=O)CNC(=O)[O-])n1 ZINC000738813614 600129828 /nfs/dbraw/zinc/12/98/28/600129828.db2.gz AYBHFLXRDPVOCQ-LURJTMIESA-N -1 2 239.256 0.895 20 30 BCEDLM CONC(=O)C[NH2+][C@H](C)CC(C)(C)C#N ZINC000896923825 583858708 /nfs/dbraw/zinc/85/87/08/583858708.db2.gz IYZPZWNDJXNVEH-MRVPVSSYSA-N -1 2 213.281 0.582 20 30 BCEDLM C=C[C@H](CO)[NH2+][C@H](C)c1nc(C)cc(=O)[nH]1 ZINC000662168386 412016849 /nfs/dbraw/zinc/01/68/49/412016849.db2.gz DHXJJEXDCIAPCR-RKDXNWHRSA-N -1 2 223.276 0.688 20 30 BCEDLM C#CC[N@@H+](CC)Cc1ccc(-c2nn[nH]n2)o1 ZINC000823845379 587242744 /nfs/dbraw/zinc/24/27/44/587242744.db2.gz PYYSQALTIVCQRV-UHFFFAOYSA-N -1 2 231.259 0.915 20 30 BCEDLM C#CC[N@H+](CC)Cc1ccc(-c2nn[nH]n2)o1 ZINC000823845379 587242746 /nfs/dbraw/zinc/24/27/46/587242746.db2.gz PYYSQALTIVCQRV-UHFFFAOYSA-N -1 2 231.259 0.915 20 30 BCEDLM C=C[C@H](C)ONC(=O)CSc1n[nH]c(=O)[n-]1 ZINC000846550530 588275369 /nfs/dbraw/zinc/27/53/69/588275369.db2.gz SVYMGPBHIJHRLZ-YFKPBYRVSA-N -1 2 244.276 0.225 20 30 BCEDLM Cc1cc(=O)nc(NN=C2C[N@@H+]3C[C@@H]2CCC3)[nH]1 ZINC000863062848 589253323 /nfs/dbraw/zinc/25/33/23/589253323.db2.gz IRPASLOULQYJCD-VIFPVBQESA-N -1 2 247.302 0.984 20 30 BCEDLM C#CCOCCC(=O)Nc1cc[nH+]cc1O ZINC000131597228 591624115 /nfs/dbraw/zinc/62/41/15/591624115.db2.gz KMGMNIKCQKEZIL-UHFFFAOYSA-N -1 2 220.228 0.766 20 30 BCEDLM C=CCCO[N-]C(=O)C1=NNC(C)C1=O ZINC000856034417 588857530 /nfs/dbraw/zinc/85/75/30/588857530.db2.gz MTIKLRCUHSMIRJ-UHFFFAOYSA-N -1 2 211.221 0.661 20 30 BCEDLM C#CC[NH+]1CCN(C(=O)c2ccc(O)cc2)CC1 ZINC000085785970 388095225 /nfs/dbraw/zinc/09/52/25/388095225.db2.gz LWDNHXHVOXBHGK-UHFFFAOYSA-N -1 2 244.294 0.783 20 30 BCEDLM N#CCC[NH2+]Cc1ccc(-c2nn[nH]n2)cc1 ZINC000737693160 584019276 /nfs/dbraw/zinc/01/92/76/584019276.db2.gz DEIRCVYNDLPQIQ-UHFFFAOYSA-N -1 2 228.259 0.870 20 30 BCEDLM C[C@@H](CC(=O)[O-])C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000827324958 587377266 /nfs/dbraw/zinc/37/72/66/587377266.db2.gz NGPCSQJOAFEVRJ-YFKPBYRVSA-N -1 2 247.214 0.202 20 30 BCEDLM C=C[C@H](C)O[N-]C(=O)C1=NNC(C)C1=O ZINC000846546912 588274306 /nfs/dbraw/zinc/27/43/06/588274306.db2.gz GYPGZRCWOBOXGQ-YFKPBYRVSA-N -1 2 211.221 0.660 20 30 BCEDLM