smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)C1C(=O)[C@H]2[C@H]3c4c[nH]c5cccc(c54)C[C@H]3C(C)(C)N2C1=O ZINC000101900416 201058930 /nfs/dbraw/zinc/05/89/30/201058930.db2.gz CNZIQHGDUXRUJS-ZMXWJRQNSA-N 0 2 336.391 2.828 1 30 EFEFLN CCCCCCCCCCCCOc1c(O)oc([C@@H](O)CO)c1O ZINC000100820053 219107987 /nfs/dbraw/zinc/10/79/87/219107987.db2.gz SVGPWLFOHYTGRE-GOEBONIOSA-N 0 2 344.448 2.972 1 30 EFEFLN CCCCCCCCCCCOc1c(O)oc([C@@H](O)CO)c1O ZINC000100978901 219112645 /nfs/dbraw/zinc/11/26/45/219112645.db2.gz PXYQVQVTZDUZOX-ZFWWWQNUSA-N 0 2 330.421 2.582 1 30 EFEFLN N#Cc1cc(S(=O)(=O)Nc2cc(O)cc3cccnc32)ccc1F ZINC000035000890 213004332 /nfs/dbraw/zinc/00/43/32/213004332.db2.gz UNJIEMDMXPMENR-UHFFFAOYSA-N 0 2 343.339 2.752 1 30 EFEFLN CCCCCCCCCCCCOc1c(O)oc([C@@H](O)CO)c1O ZINC000100820054 219107754 /nfs/dbraw/zinc/10/77/54/219107754.db2.gz SVGPWLFOHYTGRE-HOCLYGCPSA-N 0 2 344.448 2.972 1 30 EFEFLN CC(=O)C1C(=O)[C@@H]2[C@H]3c4c[nH]c5cccc(c54)C[C@@H]3C(C)(C)N2C1=O ZINC000100030662 219088853 /nfs/dbraw/zinc/08/88/53/219088853.db2.gz CNZIQHGDUXRUJS-BTUQGEJTSA-N 0 2 336.391 2.828 1 30 EFEFLN CCCCCCCCCCCOc1c(O)oc([C@@H](O)CO)c1O ZINC000100978897 219112522 /nfs/dbraw/zinc/11/25/22/219112522.db2.gz PXYQVQVTZDUZOX-DZGCQCFKSA-N 0 2 330.421 2.582 1 30 EFEFLN CCNC(=O)C[C@H]1S/C(=N\c2cccc3ccccc32)N(C)C1=O ZINC000101625682 219146943 /nfs/dbraw/zinc/14/69/43/219146943.db2.gz RANGYJHIQOHXNI-MEUCICPISA-N 0 2 341.436 2.927 1 30 EFEFLN C=CC[C@@]12CC=CC(=O)[C@]1(O)O[C@@H](c1ccc3c(c1)OCO3)[C@H]2C ZINC000015215542 560229441 /nfs/dbraw/zinc/22/94/41/560229441.db2.gz ZWZOJVXHAOTSDM-WSFKTYETSA-N 0 2 328.364 2.903 1 30 biogenic,in-vitro EFEFLN N#Cc1cccc(Nc2cnccc2NS(=O)(=O)C(F)(F)F)c1 ZINC000103266635 219278656 /nfs/dbraw/zinc/27/86/56/219278656.db2.gz SYUZXCHRMKPZQM-UHFFFAOYSA-N 0 2 342.302 2.958 1 30 EFEFLN Cc1ccc2c(c1)N(Cc1cc(F)cc3c1OCOC3)C(=O)/C2=N\O ZINC000043021644 581092033 /nfs/dbraw/zinc/09/20/33/581092033.db2.gz TWTIIHVYOGLKME-SILNSSARSA-N 0 2 342.326 2.726 1 30 EFEFLN CCCCCCCCCCCCOc1c(O)oc([C@H](O)CO)c1O ZINC000100820052 219108133 /nfs/dbraw/zinc/10/81/33/219108133.db2.gz SVGPWLFOHYTGRE-ZBFHGGJFSA-N 0 2 344.448 2.972 1 30 EFEFLN CCCCCCCCCCCOc1c(O)oc([C@H](O)CO)c1O ZINC000100978892 219113059 /nfs/dbraw/zinc/11/30/59/219113059.db2.gz PXYQVQVTZDUZOX-UKRRQHHQSA-N 0 2 330.421 2.582 1 30 EFEFLN COc1ccc(C2=NNC(=O)C2=NNc2cccc(Cl)c2)cc1 ZINC000049525577 214014420 /nfs/dbraw/zinc/01/44/20/214014420.db2.gz UGMBTNRAIWIZNI-UHFFFAOYSA-N 0 2 328.759 2.651 1 30 EFEFLN COc1ccc(-c2[nH][nH]c(=O)c2N=Nc2cccc(Cl)c2)cc1 ZINC000049525577 214014423 /nfs/dbraw/zinc/01/44/23/214014423.db2.gz UGMBTNRAIWIZNI-UHFFFAOYSA-N 0 2 328.759 2.651 1 30 EFEFLN Cc1ccc(S(=O)(=O)N=C(O)Nc2ccc3c(c2)C(=O)CC3)cc1 ZINC000026468424 202144458 /nfs/dbraw/zinc/14/44/58/202144458.db2.gz GGLLPQPXZZLRCI-UHFFFAOYSA-N 0 2 344.392 2.839 1 30 EFEFLN CCOC(=O)[C@H](C#N)c1ccnn(Cc2cccc3ccccc32)c1=O ZINC000073315108 203264220 /nfs/dbraw/zinc/26/42/20/203264220.db2.gz SDJFSGCDNYHVAL-GOSISDBHSA-N 0 2 347.374 2.615 1 30 EFEFLN CCCCCCCCCCCOc1c(O)oc([C@H](O)CO)c1O ZINC000100978894 204000521 /nfs/dbraw/zinc/00/05/21/204000521.db2.gz PXYQVQVTZDUZOX-HIFRSBDPSA-N 0 2 330.421 2.582 1 30 EFEFLN CCNC(=O)C[C@H]1SC(=Nc2cccc3ccccc32)N(C)C1=O ZINC000252626323 474700624 /nfs/dbraw/zinc/70/06/24/474700624.db2.gz RANGYJHIQOHXNI-OAHLLOKOSA-N 0 2 341.436 2.927 3 30 EFEFLN CCNC(=O)C[C@@H]1S/C(=N\c2cccc3ccccc32)N(C)C1=O ZINC000101625685 219146563 /nfs/dbraw/zinc/14/65/63/219146563.db2.gz RANGYJHIQOHXNI-ZJYNUGOYSA-N 0 2 341.436 2.927 1 30 EFEFLN CCc1cc(=O)oc2nc(OCC#CC3CCCCC3)[nH]c(=O)c12 ZINC000073224098 216366565 /nfs/dbraw/zinc/36/65/65/216366565.db2.gz NMRYZPZPGCXAOA-UHFFFAOYSA-N 0 2 328.368 2.814 1 30 EFEFLN CCCCCCCCCCCCOc1c(O)oc([C@H](O)CO)c1O ZINC000100820051 219107994 /nfs/dbraw/zinc/10/79/94/219107994.db2.gz SVGPWLFOHYTGRE-GDBMZVCRSA-N 0 2 344.448 2.972 1 30 EFEFLN CCCC(=O)CCC1C(=O)C(=O)c2cc(OC)c(OC)c(O)c2C1=O ZINC000040392697 213297140 /nfs/dbraw/zinc/29/71/40/213297140.db2.gz LQUCNENDDDQMPM-UHFFFAOYSA-N 0 2 348.351 2.750 1 30 EFEFLN CC(C)C(=O)O[C@H]1CC2=C(OC1(C)C)c1ccccc1C(=O)C2=O ZINC000035246736 213015263 /nfs/dbraw/zinc/01/52/63/213015263.db2.gz OUUJYAPBJRGWTP-AWEZNQCLSA-N 0 2 328.364 2.930 1 30 EFEFLN CCOC(=O)[C@@H](C#N)c1ccnn(Cc2cccc3ccccc32)c1=O ZINC000073315106 216376749 /nfs/dbraw/zinc/37/67/49/216376749.db2.gz SDJFSGCDNYHVAL-SFHVURJKSA-N 0 2 347.374 2.615 1 30 EFEFLN O=C(C=Cc1ccc(O)c(O)c1)C=C(O)C=Cc1ccc(O)c(O)c1 ZINC000031872171 527612248 /nfs/dbraw/zinc/61/22/48/527612248.db2.gz OJFGQVZAISEIPG-SOSXVSKCSA-N 0 2 340.331 2.764 1 30 EFEFLN CC(C)C(=O)O[C@@H]1CC2=C(OC1(C)C)c1ccccc1C(=O)C2=O ZINC000035246735 213015840 /nfs/dbraw/zinc/01/58/40/213015840.db2.gz OUUJYAPBJRGWTP-CQSZACIVSA-N 0 2 328.364 2.930 1 30 EFEFLN CCC#CCOc1nc2oc(=O)cc(CCCC3CC3)c2c(=O)[nH]1 ZINC000073223546 216366650 /nfs/dbraw/zinc/36/66/50/216366650.db2.gz JGSQJXUOKYUXPA-UHFFFAOYSA-N 0 2 328.368 2.814 1 30 in-vivo EFEFLN CC(=O)C1C(=O)[C@H]2[C@H]3c4c[nH]c5cccc(c54)C[C@H]3C(C)(C)N2C1=O ZINC000012405147 211369297 /nfs/dbraw/zinc/36/92/97/211369297.db2.gz SZINUGQCTHLQAZ-OAUYIBNBSA-N 0 2 336.391 2.828 1 30 EFEFLN COc1cc(O)c(Cl)c2c1C(=O)[C@@]1(O2)C(OC)=CC(=O)C[C@@H]1C ZINC000006037353 295004503 /nfs/dbraw/zinc/00/45/03/295004503.db2.gz SYNGDIBHUPXIQA-GYKQLYQFSA-N 0 2 338.743 2.507 1 30 endogenous,in-man EFEFLN CCC#CCOc1nc2oc(=O)cc(Cc3ccccc3)c2c(=O)[nH]1 ZINC000073224101 216366376 /nfs/dbraw/zinc/36/63/76/216366376.db2.gz JTDSDFXNXHISRN-UHFFFAOYSA-N 0 2 336.347 2.672 1 30 EFEFLN COc1cc(O)c(Cl)c2c1C(=O)[C@]1(O2)C(OC)=CC(=O)C[C@H]1C ZINC000006030643 295004484 /nfs/dbraw/zinc/00/44/84/295004484.db2.gz SYNGDIBHUPXIQA-VGDKGRGNSA-N 0 2 338.743 2.507 1 30 endogenous,in-man EFEFLN CCNC(=O)C[C@@H]1SC(=Nc2cccc3ccccc32)N(C)C1=O ZINC000252626322 474702050 /nfs/dbraw/zinc/70/20/50/474702050.db2.gz RANGYJHIQOHXNI-HNNXBMFYSA-N 0 2 341.436 2.927 3 30 EFEFLN O=C(C=Cc1ccc(O)c(O)c1)C=C(O)C=Cc1ccc(O)c(O)c1 ZINC000031872169 527655311 /nfs/dbraw/zinc/65/53/11/527655311.db2.gz OJFGQVZAISEIPG-IOBHVTPZSA-N 0 2 340.331 2.764 1 30 EFEFLN