smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1noc(C)c1-c1ccc(S(=O)(=O)[N-]c2c(C)cc(C)cc2C)cc1 ZINC000064837737 212044678 /nfs/dbraw/zinc/04/46/78/212044678.db2.gz KOWKBCJXGOMULR-UHFFFAOYSA-N -1 1 370.474 4.685 10 0 FJAEMM O=C(NCCc1ccc(Oc2ccccc2)cc1)c1cc(Cl)ccc1[O-] ZINC000090485143 526410807 /nfs/dbraw/zinc/41/08/07/526410807.db2.gz RIKFDQLUYYQPRA-UHFFFAOYSA-N -1 1 367.832 4.810 10 0 FJAEMM Cc1cc(C)c([N-]S(=O)(=O)c2ccc3c4c(cccc42)CC3)c(C)c1 ZINC000226861896 571342389 /nfs/dbraw/zinc/34/23/89/571342389.db2.gz GJJXELJYMCBQOK-UHFFFAOYSA-N -1 1 351.471 4.664 10 0 FJAEMM O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Br)ccc1[O-] ZINC000011639343 210888230 /nfs/dbraw/zinc/88/82/30/210888230.db2.gz XMAIDWHCDPJOBK-UHFFFAOYSA-N -1 1 361.022 4.714 10 0 FJAEMM O=C(NCc1ccc(Oc2ccccc2)cc1)c1cc(Cl)ccc1[O-] ZINC000090485091 526692155 /nfs/dbraw/zinc/69/21/55/526692155.db2.gz QJVCWNHVYTXTPH-UHFFFAOYSA-N -1 1 353.805 4.768 10 0 FJAEMM CCCCOc1ccc(Br)cc1C=C1SC(=S)[N-]C1=O ZINC000002532836 204043975 /nfs/dbraw/zinc/04/39/75/204043975.db2.gz ZTPFQHZGQDSHJQ-XYOKQWHBSA-N -1 1 372.309 4.957 10 0 FJAEMM CCc1ccc(S(=O)(=O)[N-]c2ccc3oc4c(c3c2)C[C@H](C)CC4)cc1 ZINC000003893842 571352941 /nfs/dbraw/zinc/35/29/41/571352941.db2.gz XIRUVGPUVKYDKC-CQSZACIVSA-N -1 1 369.486 4.921 10 0 FJAEMM Cc1ccccc1S(=O)(=O)[N-]c1ccc2oc3c(c2c1)CC[C@H](C)C3 ZINC000005579427 206196866 /nfs/dbraw/zinc/19/68/66/206196866.db2.gz LZJFNLLMKCAHNU-ZDUSSCGKSA-N -1 1 355.459 4.667 10 0 FJAEMM O=C(NCc1cc(C(F)(F)F)ccc1Cl)c1cc(Cl)ccc1[O-] ZINC000201355852 206336367 /nfs/dbraw/zinc/33/63/67/206336367.db2.gz FKZDVFYVCOMVCM-UHFFFAOYSA-N -1 1 364.150 4.648 10 0 FJAEMM Cc1cc(-c2ccc(C)c(S(=O)(=O)[N-]c3ccc(C(C)C)cc3)c2)on1 ZINC000020580277 571331285 /nfs/dbraw/zinc/33/12/85/571331285.db2.gz VECXQJOZTJICKA-UHFFFAOYSA-N -1 1 370.474 4.883 10 0 FJAEMM Cc1ccccc1S(=O)(=O)[N-]c1ccc2oc3c(c2c1)C[C@@H](C)CC3 ZINC000003893845 571352994 /nfs/dbraw/zinc/35/29/94/571352994.db2.gz LVBUNDYHYWPPRR-ZDUSSCGKSA-N -1 1 355.459 4.667 10 0 FJAEMM COc1ccc(C=C2SC(=S)[N-]C2=O)cc1COc1ccccc1 ZINC000096438153 222119958 /nfs/dbraw/zinc/11/99/58/222119958.db2.gz USKOSYABOFENBX-YBEGLDIGSA-N -1 1 357.456 4.603 10 0 FJAEMM Cc1ccccc1S(=O)(=O)[N-]c1ccc2oc3c(c2c1)CC[C@@H](C)C3 ZINC000005579422 206197253 /nfs/dbraw/zinc/19/72/53/206197253.db2.gz LZJFNLLMKCAHNU-CYBMUJFWSA-N -1 1 355.459 4.667 10 0 FJAEMM O=C(NCc1ccc(OCc2ccccc2)cc1)c1cc(Cl)ccc1[O-] ZINC000090485094 526692581 /nfs/dbraw/zinc/69/25/81/526692581.db2.gz VCFHMFUOPNALNR-UHFFFAOYSA-N -1 1 367.832 4.555 10 0 FJAEMM Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc2c3c(cccc31)CC2 ZINC000226862170 209367735 /nfs/dbraw/zinc/36/77/35/209367735.db2.gz SZORDCAEUHVHTO-UHFFFAOYSA-N -1 1 357.862 4.701 10 0 FJAEMM Cc1ccccc1S(=O)(=O)[N-]c1ccc2oc3c(c2c1)C[C@H](C)CC3 ZINC000003893846 571352985 /nfs/dbraw/zinc/35/29/85/571352985.db2.gz LVBUNDYHYWPPRR-CYBMUJFWSA-N -1 1 355.459 4.667 10 0 FJAEMM Cc1ccc(OCCOc2ccccc2C=C2SC(=S)[N-]C2=O)cc1 ZINC000020367976 525424555 /nfs/dbraw/zinc/42/45/55/525424555.db2.gz TVYYYDMRRUIOID-ATVHPVEESA-N -1 1 371.483 4.782 10 0 FJAEMM Cc1ccc(OCCOc2ccc(C=C3SC(=S)[N-]C3=O)cc2)cc1 ZINC000020367970 525425691 /nfs/dbraw/zinc/42/56/91/525425691.db2.gz WFQPFFJITLTBHJ-ATVHPVEESA-N -1 1 371.483 4.782 10 0 FJAEMM O=S(=O)([N-]c1ccc2ccccc2c1)c1ccc2c3c(cccc31)CC2 ZINC000226862140 209368846 /nfs/dbraw/zinc/36/88/46/209368846.db2.gz UERGSDHYQZYUBW-UHFFFAOYSA-N -1 1 359.450 4.892 10 0 FJAEMM COc1ccc(C=C2SC(=S)[N-]C2=O)cc1OCc1ccc(C)cc1 ZINC000096438154 222119747 /nfs/dbraw/zinc/11/97/47/222119747.db2.gz HXNYAPUSDBLEIN-YVLHZVERSA-N -1 1 371.483 4.912 10 0 FJAEMM Cc1ccc(OCCOc2cccc(C=C3SC(=S)[N-]C3=O)c2)cc1 ZINC000020367974 525425189 /nfs/dbraw/zinc/42/51/89/525425189.db2.gz OZCKTLCOJCXXMR-ATVHPVEESA-N -1 1 371.483 4.782 10 0 FJAEMM O=C(NCCc1ccccc1Oc1ccccc1)c1cc(Cl)ccc1[O-] ZINC000090485160 526432765 /nfs/dbraw/zinc/43/27/65/526432765.db2.gz OSZZOICELZBUIA-UHFFFAOYSA-N -1 1 367.832 4.810 10 0 FJAEMM CCCCCCOC[C@H](CC[P@](=O)([O-])OC)OCCCCCC ZINC000013760001 220093231 /nfs/dbraw/zinc/09/32/31/220093231.db2.gz SKYPYPYASBNLQU-KRWDZBQOSA-N -1 1 352.452 4.771 10 0 FJAEMM Cc1cc(C)c(-c2nnc([N-]C(=O)c3c(F)cccc3F)s2)c(C)c1 ZINC000004079134 207000289 /nfs/dbraw/zinc/00/02/89/207000289.db2.gz RLUTUODTKHANFW-UHFFFAOYSA-N -1 1 359.401 4.661 10 0 FJAEMM CCc1ccc(S(=O)(=O)[N-]c2ccc3oc4c(c3c2)C[C@@H](C)CC4)cc1 ZINC000003893841 571352992 /nfs/dbraw/zinc/35/29/92/571352992.db2.gz XIRUVGPUVKYDKC-AWEZNQCLSA-N -1 1 369.486 4.921 10 0 FJAEMM CC(C)c1ccc(O[C@@](C)(Cc2ccc(Cl)cc2)c2nn[n-]n2)cc1 ZINC000013604892 220078357 /nfs/dbraw/zinc/07/83/57/220078357.db2.gz HEVOMWVRCBZWPW-IBGZPJMESA-N -1 1 356.857 4.513 10 0 FJAEMM Cc1cc(I)ccc1NCc1ccc([O-])c(Cl)c1 ZINC000104027065 222348365 /nfs/dbraw/zinc/34/83/65/222348365.db2.gz PKQBAHPLGAFHJD-UHFFFAOYSA-N -1 1 373.621 4.571 10 0 FJAEMM O=C(NCc1cccc(Oc2ccccc2)c1)c1cc(Cl)ccc1[O-] ZINC000090485115 526725076 /nfs/dbraw/zinc/72/50/76/526725076.db2.gz NGAZVZXMQHJUBL-UHFFFAOYSA-N -1 1 353.805 4.768 10 0 FJAEMM COc1cccc(C=C2SC(=S)[N-]C2=O)c1OCc1ccc(C)cc1 ZINC000096438177 209153717 /nfs/dbraw/zinc/15/37/17/209153717.db2.gz UHYVPXFCBIOSLZ-YBEGLDIGSA-N -1 1 371.483 4.912 10 0 FJAEMM [O-]c1ccc2cc(-c3noc4cc(O)ccc43)ccc2c1Br ZINC000013583574 220077643 /nfs/dbraw/zinc/07/76/43/220077643.db2.gz WGDPWZLLOYPPLQ-UHFFFAOYSA-N -1 1 356.175 4.822 10 0 FJAEMM C[C@@H](NCc1cccc(Cl)c1)c1onc(-c2ccccc2)c1C(=O)[O-] ZINC000096296883 222111773 /nfs/dbraw/zinc/11/17/73/222111773.db2.gz NEUBZNWECKQSCF-GFCCVEGCSA-N -1 1 356.809 4.544 10 0 FJAEMM O=C(NCCc1cccc(Oc2ccccc2)c1)c1cc(Cl)ccc1[O-] ZINC000090485148 526419645 /nfs/dbraw/zinc/41/96/45/526419645.db2.gz GJLKJYNYOOASCZ-UHFFFAOYSA-N -1 1 367.832 4.810 10 0 FJAEMM O=C(NCc1cccc(OCc2ccccc2)c1)c1cc(Cl)ccc1[O-] ZINC000090485126 526724695 /nfs/dbraw/zinc/72/46/95/526724695.db2.gz OQJCCIXGHPKIFI-UHFFFAOYSA-N -1 1 367.832 4.555 10 0 FJAEMM O=C(c1ccccc1)c1c([O-])ccc2c1ccc(O)c2C(=O)c1ccccc1 ZINC000005125451 570587151 /nfs/dbraw/zinc/58/71/51/570587151.db2.gz RFLQUJYGYVEIIG-UHFFFAOYSA-N -1 1 368.388 4.713 10 0 FJAEMM Cc1cccc(C(=O)Oc2ccc(C=C3SC(=S)[N-]C3=O)cc2)c1 ZINC000033395119 208090822 /nfs/dbraw/zinc/09/08/22/208090822.db2.gz NQAYUVYBFMZBOQ-GDNBJRDFSA-N -1 1 355.440 4.543 10 0 FJAEMM Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc2c3c(cccc31)CC2 ZINC000226861393 570612112 /nfs/dbraw/zinc/61/21/12/570612112.db2.gz KWSFOFURAIGHTP-UHFFFAOYSA-N -1 1 357.862 4.701 10 0 FJAEMM