smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c(/C=N/NC(=S)NCCC[NH+]2CCOCC2)c2ccccn2c1C(=O)c1ccc(F)cc1 ZINC000021274186 525519031 /nfs/dbraw/zinc/51/90/31/525519031.db2.gz BBKCCKLJUNBGSW-OGLMXYFKSA-N 1 1 481.597 3.138 40 30 JGEBMO C=CC[NH+]1CCN([C@@H](c2nnnn2CCc2ccc(OC)c(OC)c2)c2ccc(Cl)cc2)CC1 ZINC000019560682 556354228 /nfs/dbraw/zinc/35/42/28/556354228.db2.gz JPZADHRMFABXNL-XMMPIXPASA-N 1 1 483.016 3.479 40 30 JGEBMO CCOC(=O)[C@H]1CCCN(CC(=O)Nc2sc3c(c2C#N)CC[N@@H+](Cc2ccccc2)C3)C1 ZINC000014162792 555716712 /nfs/dbraw/zinc/71/67/12/555716712.db2.gz XFRYPKXPEJXPNU-IBGZPJMESA-N 1 1 466.607 3.392 40 30 JGEBMO CCOC(=O)[C@H]1CCCN(CC(=O)Nc2sc3c(c2C#N)CC[N@H+](Cc2ccccc2)C3)C1 ZINC000014162792 555716716 /nfs/dbraw/zinc/71/67/16/555716716.db2.gz XFRYPKXPEJXPNU-IBGZPJMESA-N 1 1 466.607 3.392 40 30 JGEBMO N#Cc1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000014162782 555716814 /nfs/dbraw/zinc/71/68/14/555716814.db2.gz JXEBYUHYWLUPPF-UHFFFAOYSA-N 1 1 489.601 3.168 40 30 JGEBMO N#Cc1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000014162782 555716817 /nfs/dbraw/zinc/71/68/17/555716817.db2.gz JXEBYUHYWLUPPF-UHFFFAOYSA-N 1 1 489.601 3.168 40 30 JGEBMO N#Cc1ccc(C[N@H+]2CCC[C@H]2c2nc(-c3ccnc(N4CCC(C(N)=O)CC4)c3)no2)cc1 ZINC000035424666 560081123 /nfs/dbraw/zinc/08/11/23/560081123.db2.gz CVHBHGHIEBXCMQ-NRFANRHFSA-N 1 1 457.538 3.042 40 30 biogenic,in-vitro JGEBMO N#Cc1ccc(C[N@@H+]2CCC[C@H]2c2nc(-c3ccnc(N4CCC(C(N)=O)CC4)c3)no2)cc1 ZINC000035424666 560081124 /nfs/dbraw/zinc/08/11/24/560081124.db2.gz CVHBHGHIEBXCMQ-NRFANRHFSA-N 1 1 457.538 3.042 40 30 biogenic,in-vitro JGEBMO C=CC[NH+]1CCN([C@H](c2nnnn2CCc2ccc(OC)c(OC)c2)c2ccc(Cl)cc2)CC1 ZINC000019560679 556354143 /nfs/dbraw/zinc/35/41/43/556354143.db2.gz JPZADHRMFABXNL-DEOSSOPVSA-N 1 1 483.016 3.479 40 30 JGEBMO N#Cc1ccc(C[N@H+]2CCC[C@H]2c2nc(-c3ccc(N4CCC(C(N)=O)CC4)nc3)no2)cc1 ZINC000035425337 560080317 /nfs/dbraw/zinc/08/03/17/560080317.db2.gz PJNPMPNSAYRJIO-NRFANRHFSA-N 1 1 457.538 3.042 40 30 biogenic,in-vitro JGEBMO N#Cc1ccc(C[N@@H+]2CCC[C@H]2c2nc(-c3ccc(N4CCC(C(N)=O)CC4)nc3)no2)cc1 ZINC000035425337 560080319 /nfs/dbraw/zinc/08/03/19/560080319.db2.gz PJNPMPNSAYRJIO-NRFANRHFSA-N 1 1 457.538 3.042 40 30 biogenic,in-vitro JGEBMO C=CCN1C(=O)[C@@]2(SC1=S)[C@H](c1ccccc1)C[N@H+](C)[C@]21c2cc(OC)ccc2N(C)C1=O ZINC000051353929 569852002 /nfs/dbraw/zinc/85/20/02/569852002.db2.gz WIXGEDWAWMYIHU-LQGLAIQGSA-N 1 1 479.627 3.381 40 30 JGEBMO C[N@@H+]1CCc2c(C#N)c(NC(=O)CSc3nnc(COc4ccccc4F)o3)sc2C1 ZINC000408580582 570206653 /nfs/dbraw/zinc/20/66/53/570206653.db2.gz CQAFJTXOBFONGG-UHFFFAOYSA-N 1 1 459.528 3.440 40 30 JGEBMO C[N@H+]1CCc2c(C#N)c(NC(=O)CSc3nnc(COc4ccccc4F)o3)sc2C1 ZINC000408580582 570206654 /nfs/dbraw/zinc/20/66/54/570206654.db2.gz CQAFJTXOBFONGG-UHFFFAOYSA-N 1 1 459.528 3.440 40 30 JGEBMO COc1ccc(C[N@@H+](CCCO)C[C@H]2C(=O)O[C@@H]3C[C@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]32)cc1OC ZINC000009286680 555060461 /nfs/dbraw/zinc/06/04/61/555060461.db2.gz ODXRMYXJGOGYEL-YLJAHXGGSA-N 1 1 473.610 3.415 40 30 JGEBMO CCOC(=O)[C@@H]1CCCN(CC(=O)Nc2sc3c(c2C#N)CC[N@@H+](Cc2ccccc2)C3)C1 ZINC000014162788 555716873 /nfs/dbraw/zinc/71/68/73/555716873.db2.gz XFRYPKXPEJXPNU-LJQANCHMSA-N 1 1 466.607 3.392 40 30 JGEBMO CCOC(=O)[C@@H]1CCCN(CC(=O)Nc2sc3c(c2C#N)CC[N@H+](Cc2ccccc2)C3)C1 ZINC000014162788 555716877 /nfs/dbraw/zinc/71/68/77/555716877.db2.gz XFRYPKXPEJXPNU-LJQANCHMSA-N 1 1 466.607 3.392 40 30 JGEBMO C[NH+]1CCN(CCCCN2C(=O)CN(N=Cc3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1 ZINC000299888520 570177860 /nfs/dbraw/zinc/17/78/60/570177860.db2.gz MREBEPTUUMTTIA-UHFFFAOYSA-N 1 1 457.962 3.226 40 30 investigational JGEBMO CCOc1cc(Br)c(Br)c(/C=N/CCC[NH+]2CCOCC2)c1O ZINC000016688120 520648720 /nfs/dbraw/zinc/64/87/20/520648720.db2.gz VHTZMEAQHXWTGM-YBFXNURJSA-N 1 1 450.171 3.457 40 30 JGEBMO Cc1nnc(SCc2ccccc2)n1/N=C/c1cc([N+](=O)[O-])ccc1N1CC[NH+](C)CC1 ZINC000059489972 569606049 /nfs/dbraw/zinc/60/60/49/569606049.db2.gz CQVUELPKHIXIJP-HZHRSRAPSA-N 1 1 451.556 3.421 40 30 JGEBMO Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNc1ccc([C@H](O)C[NH+]2CCOCC2)cc1 ZINC000016249476 525534304 /nfs/dbraw/zinc/53/43/04/525534304.db2.gz MAWVTINMMJELAZ-XZZBMYDMSA-N 1 1 455.518 3.489 40 30 JGEBMO O=C(c1ccccc1)c1cc[n+](-c2[nH]c(=O)sc2C=NNC(=S)Nc2ccccc2)cc1 ZINC000016476981 526798430 /nfs/dbraw/zinc/79/84/30/526798430.db2.gz OJPGGJCDLGVHLJ-UHFFFAOYSA-O 1 1 460.564 3.265 40 30 JGEBMO COc1ccc(C[N@@H+](CCCO)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@H]32)cc1OC ZINC000009286686 555060489 /nfs/dbraw/zinc/06/04/89/555060489.db2.gz ODXRMYXJGOGYEL-JJKQGLOWSA-N 1 1 473.610 3.415 40 30 JGEBMO C=CCN1C(=O)[C@@]2(SC1=S)[C@H](c1cccs1)C[N@H+](C)[C@]21c2cc(OC)ccc2N(C)C1=O ZINC000067189429 569677255 /nfs/dbraw/zinc/67/72/55/569677255.db2.gz KRPQOPDMBHSFMP-GMWOSMDTSA-N 1 1 485.656 3.443 40 30 JGEBMO COc1ccc(/C=N/c2cnn(C)c2C(=O)NCc2ccco2)cc1C[NH+]1CCSCC1 ZINC000002797820 554351230 /nfs/dbraw/zinc/35/12/30/554351230.db2.gz IRLUVQIUSDTRLT-ZMOGYAJESA-N 1 1 453.568 3.251 40 30 JGEBMO COc1ccc(C[N@@H+](CCCO)C[C@H]2C(=O)O[C@@H]3C[C@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@H]32)cc1OC ZINC000009286683 555060499 /nfs/dbraw/zinc/06/04/99/555060499.db2.gz ODXRMYXJGOGYEL-UYPQCDRRSA-N 1 1 473.610 3.415 40 30 JGEBMO C[NH+]1CCN(c2nc(N=NCc3cccc(Cl)c3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)CC1 ZINC000008872739 554769518 /nfs/dbraw/zinc/76/95/18/554769518.db2.gz NMXXHQBFGGZPAO-OEAKJJBVSA-N 1 1 467.921 3.375 40 30 JGEBMO COc1ccc(C[N@@H+](CCCO)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]32)cc1OC ZINC000035225535 569678504 /nfs/dbraw/zinc/67/85/04/569678504.db2.gz ODXRMYXJGOGYEL-PKZHYYAPSA-N 1 1 473.610 3.415 40 30 JGEBMO C[N@@H+]1CCc2c(C#N)c(NC(=O)CSc3n[nH]c(COc4ccccc4F)n3)sc2C1 ZINC000408582687 570207051 /nfs/dbraw/zinc/20/70/51/570207051.db2.gz OXKJNJUFDNWHIM-UHFFFAOYSA-N 1 1 458.544 3.175 40 30 JGEBMO C[N@H+]1CCc2c(C#N)c(NC(=O)CSc3n[nH]c(COc4ccccc4F)n3)sc2C1 ZINC000408582687 570207052 /nfs/dbraw/zinc/20/70/52/570207052.db2.gz OXKJNJUFDNWHIM-UHFFFAOYSA-N 1 1 458.544 3.175 40 30 JGEBMO COc1ccc(Cl)cc1NC(=[NH2+])Nc1nc(CSc2nnnn2-c2ccccc2)cc(=O)[nH]1 ZINC000020477857 524216309 /nfs/dbraw/zinc/21/63/09/524216309.db2.gz UUBZCOBWFAJUPA-UHFFFAOYSA-N 1 1 483.945 3.171 40 30 JGEBMO Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNc1ccc([C@@H](O)C[NH+]2CCOCC2)cc1 ZINC000016249474 525533409 /nfs/dbraw/zinc/53/34/09/525533409.db2.gz MAWVTINMMJELAZ-GCFUEJLLSA-N 1 1 455.518 3.489 40 30 JGEBMO COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CC[N@@H+](C)C4)o2)c1 ZINC000408583499 570207313 /nfs/dbraw/zinc/20/73/13/570207313.db2.gz VCQBSAXMNAHVFC-UHFFFAOYSA-N 1 1 471.564 3.406 40 30 JGEBMO COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CC[N@H+](C)C4)o2)c1 ZINC000408583499 570207314 /nfs/dbraw/zinc/20/73/14/570207314.db2.gz VCQBSAXMNAHVFC-UHFFFAOYSA-N 1 1 471.564 3.406 40 30 JGEBMO N#Cc1cccc(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)c(NS(=O)(=O)c5cccc(F)c5)ccc43)C2)c1 ZINC000003841487 194363588 /nfs/dbraw/zinc/36/35/88/194363588.db2.gz PBOWGDXPIMUWBO-VQTJNVASSA-N 1 1 478.549 3.279 40 30 biogenic,in-vitro JGEBMO