smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1c(F)cc(Nc2ccc([S-])cc2)cc1F ZINC001203327908 1125495378 /nfs/dbraw/zinc/49/53/78/1125495378.db2.gz LJJVWFWOCIDDQZ-UHFFFAOYSA-N -2 0 281.283 3.695 20 0 CHADRL O=C([O-])c1ccc(Nc2ccccc2[S-])c(F)c1F ZINC001212513290 1120702945 /nfs/dbraw/zinc/70/29/45/1120702945.db2.gz JTTHXAAAYMUEBJ-UHFFFAOYSA-N -2 0 281.283 3.695 20 0 CHADRL O=C([O-])c1cc(Nc2ccc([S-])cc2)ccc1F ZINC001175219535 1121228322 /nfs/dbraw/zinc/22/83/22/1121228322.db2.gz ABIIBAWDUFQDRV-UHFFFAOYSA-N -2 0 263.293 3.556 20 0 CHADRL O=C([O-])/C=C/c1cccc(-c2cccc([S-])c2)c1 ZINC001240549089 1130351560 /nfs/dbraw/zinc/35/15/60/1130351560.db2.gz XVFKWEYQBBJPBZ-BQYQJAHWSA-N -2 0 256.326 3.740 20 0 CHADRL Oc1ccc(F)cc1-c1cc([S-])cc([S-])c1 ZINC001240697892 1130424470 /nfs/dbraw/zinc/42/44/70/1130424470.db2.gz DPENWYZDNJTEIF-UHFFFAOYSA-N -2 0 252.335 3.776 20 0 CHADRL [S-]c1cc([S-])cc(NCc2cccc3ccnn32)c1 ZINC001170707407 1130770077 /nfs/dbraw/zinc/77/00/77/1130770077.db2.gz ONVLBIZGLADVSO-UHFFFAOYSA-N -2 0 287.413 3.524 20 0 CHADRL [S-]c1cc([S-])cc(NC[C@@H]2Cc3ccccc3O2)c1 ZINC001163867706 1133181175 /nfs/dbraw/zinc/18/11/75/1133181175.db2.gz YUQBNKXOFODWMV-LBPRGKRZSA-N -2 0 289.425 3.680 20 0 CHADRL O=C([O-])Cc1cccc(Nc2cc(Cl)ccc2[S-])c1 ZINC001210070648 1134140822 /nfs/dbraw/zinc/14/08/22/1134140822.db2.gz HZXHWKJNBJRKBZ-UHFFFAOYSA-N -2 0 293.775 3.999 20 0 CHADRL O=C([O-])c1cc(Nc2ccccc2[S-])cc(F)c1F ZINC001215463983 1121458975 /nfs/dbraw/zinc/45/89/75/1121458975.db2.gz YSOYDZYMGJOSMM-UHFFFAOYSA-N -2 0 281.283 3.695 20 0 CHADRL Cc1cc(Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc(C)c1C ZINC001176242090 1121584287 /nfs/dbraw/zinc/58/42/87/1121584287.db2.gz NDFRANMQLYLBSP-UHFFFAOYSA-N -2 0 299.326 3.752 20 0 CHADRL O=C([O-])c1ccc(Nc2ccccc2[S-])c(F)c1 ZINC001203292937 1122640833 /nfs/dbraw/zinc/64/08/33/1122640833.db2.gz OAZKBNQVEBNYOO-UHFFFAOYSA-N -2 0 263.293 3.556 20 0 CHADRL O=C([O-])c1ccc(-c2ccc([S-])c(F)c2)s1 ZINC001240847684 1130492505 /nfs/dbraw/zinc/49/25/05/1130492505.db2.gz MSLWTCHCBHMGEJ-UHFFFAOYSA-N -2 0 254.307 3.541 20 0 CHADRL COc1cc(Nc2cc(F)cc(C(=O)[O-])c2)ccc1[S-] ZINC001209894237 1134096540 /nfs/dbraw/zinc/09/65/40/1134096540.db2.gz SZLSAVKMFMUIII-UHFFFAOYSA-N -2 0 293.319 3.565 20 0 CHADRL O=C([O-])Cc1cccc(Nc2ccc(Cl)cc2[S-])c1 ZINC001210073632 1134141692 /nfs/dbraw/zinc/14/16/92/1134141692.db2.gz STHIJLFQIWHEJV-UHFFFAOYSA-N -2 0 293.775 3.999 20 0 CHADRL O=C([O-])C1(c2ccc(-c3cc(F)ccc3[S-])cc2)CC1 ZINC001222694465 1135264527 /nfs/dbraw/zinc/26/45/27/1135264527.db2.gz OLIJRMYKRBHCTE-UHFFFAOYSA-N -2 0 288.343 3.898 20 0 CHADRL CCCCC[C@H](C)Oc1ccc(OP(=O)([O-])[O-])cc1 ZINC001234331654 1128172418 /nfs/dbraw/zinc/17/24/18/1128172418.db2.gz IZFUDWVXPOLOPX-NSHDSACASA-N -2 0 288.280 3.506 20 0 CHADRL Cc1cc(C)c(Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc1C ZINC001176244261 1121584000 /nfs/dbraw/zinc/58/40/00/1121584000.db2.gz JBKYGVPJXAJXOV-UHFFFAOYSA-N -2 0 299.326 3.752 20 0 CHADRL O=C([O-])c1c(F)cc(-c2ccc([S-])c(F)c2)cc1F ZINC001239363295 1131320997 /nfs/dbraw/zinc/32/09/97/1131320997.db2.gz QJKCONDBRFUAMX-UHFFFAOYSA-N -2 0 284.258 3.758 20 0 CHADRL O=C(Nc1cccc(Cl)c1[O-])c1c([O-])cccc1Cl ZINC000736683252 1129378711 /nfs/dbraw/zinc/37/87/11/1129378711.db2.gz RCDQLXWVJJKZQC-UHFFFAOYSA-N -2 0 298.125 3.657 20 0 CHADRL CC(=O)Nc1ccc(-c2cc([S-])cc([S-])c2)cc1 ZINC001239755579 1130093472 /nfs/dbraw/zinc/09/34/72/1130093472.db2.gz GNJOXWABWXEHOS-UHFFFAOYSA-N -2 0 275.398 3.889 20 0 CHADRL [S-]c1cc([S-])cc(-c2cnn([C@@H]3CCCCO3)c2)c1 ZINC001240678077 1130413566 /nfs/dbraw/zinc/41/35/66/1130413566.db2.gz LFUWYUMQCNSLFG-AWEZNQCLSA-N -2 0 292.429 3.827 20 0 CHADRL C[C@@H](Oc1[n-]c(=O)nc2c3ccccc3oc21)C1=CC=C[CH]1 ZINC001230666516 1132203721 /nfs/dbraw/zinc/20/37/21/1132203721.db2.gz LOVPDNWTMNQVQO-SNVBAGLBSA-N -2 0 293.302 3.549 20 0 CHADRL COC(=O)CCCCCCNc1cc([S-])cc([S-])c1 ZINC001162433538 1133076754 /nfs/dbraw/zinc/07/67/54/1133076754.db2.gz CSTJZTQXYZMFNR-UHFFFAOYSA-N -2 0 299.461 3.799 20 0 CHADRL Oc1cccc(CCNc2cc([S-])cc([S-])c2)c1 ZINC001163708730 1133166194 /nfs/dbraw/zinc/16/61/94/1133166194.db2.gz WRVZWCUGZVPIMM-UHFFFAOYSA-N -2 0 277.414 3.624 20 0 CHADRL O=C([O-])c1cc(F)cc(Nc2ccccc2[S-])c1 ZINC001209889659 1134095146 /nfs/dbraw/zinc/09/51/46/1134095146.db2.gz RAOIUMCSYLZANG-UHFFFAOYSA-N -2 0 263.293 3.556 20 0 CHADRL O=C([O-])c1c(F)ccc(Nc2ccc([S-])cc2)c1F ZINC001215276291 1134613783 /nfs/dbraw/zinc/61/37/83/1134613783.db2.gz BMCKMZHEPMALTH-UHFFFAOYSA-N -2 0 281.283 3.695 20 0 CHADRL O=C([O-])c1cc(F)c(-c2ccc([S-])c(F)c2)c(F)c1 ZINC001222412801 1135238810 /nfs/dbraw/zinc/23/88/10/1135238810.db2.gz QWQXBEDHWXMVCG-UHFFFAOYSA-N -2 0 284.258 3.758 20 0 CHADRL Cc1ccc(C(=O)[O-])cc1Nc1ccccc1[S-] ZINC001174981404 1121139871 /nfs/dbraw/zinc/13/98/71/1121139871.db2.gz CUCVBCXHNCECKM-UHFFFAOYSA-N -2 0 259.330 3.726 20 0 CHADRL O=C(Nc1ccccc1[S-])c1cc(Cl)c(F)cc1[O-] ZINC001196466772 1122923181 /nfs/dbraw/zinc/92/31/81/1122923181.db2.gz KFIZFMVOONGXCJ-UHFFFAOYSA-N -2 0 297.738 3.726 20 0 CHADRL O=C([O-])c1cccc(C(=O)[O-])c1-c1csc2ccccc21 ZINC001238887526 1131265511 /nfs/dbraw/zinc/26/55/11/1131265511.db2.gz OQVCSAUQKDSLED-UHFFFAOYSA-N -2 0 298.319 3.965 20 0 CHADRL O=C([O-])C=Cc1ccc(-c2ccc3oc(=S)[n-]c3c2)cc1 ZINC001235532752 1130753595 /nfs/dbraw/zinc/75/35/95/1130753595.db2.gz YIVMTRKXJKTJSK-FPYGCLRLSA-N -2 0 297.335 3.881 20 0 CHADRL O=C([O-])/C=C/c1cccc(Nc2ccc([S-])cc2)c1 ZINC001174496617 1132862769 /nfs/dbraw/zinc/86/27/69/1132862769.db2.gz PYHZDKCVLCZUFV-RUDMXATFSA-N -2 0 271.341 3.817 20 0 CHADRL O=C([O-])c1c(F)ccc(-c2cc([S-])cc([S-])c2)c1F ZINC001205106957 1133529718 /nfs/dbraw/zinc/52/97/18/1133529718.db2.gz HBYFWFBWCTXDHW-UHFFFAOYSA-N -3 0 298.335 3.907 20 0 CHADRL O=C([O-])c1cc(F)cc(Nc2ccc([S-])cc2)c1 ZINC001209890040 1134095855 /nfs/dbraw/zinc/09/58/55/1134095855.db2.gz VNMSASJHEBGYON-UHFFFAOYSA-N -2 0 263.293 3.556 20 0 CHADRL O=C([O-])c1cc(F)c(-c2ccc([S-])cc2F)c(F)c1 ZINC001222412820 1135238392 /nfs/dbraw/zinc/23/83/92/1135238392.db2.gz SATZJZKABKTPIZ-UHFFFAOYSA-N -2 0 284.258 3.758 20 0 CHADRL O=C([O-])c1cc(Nc2ccc(C3CC3)cc2)cc(C(=O)[O-])c1 ZINC001176244063 1121584499 /nfs/dbraw/zinc/58/44/99/1121584499.db2.gz FYZNWPJDMOVDEE-UHFFFAOYSA-N -2 0 297.310 3.704 20 0 CHADRL O=C([O-])c1cc(-c2ccc([S-])c(F)c2)cs1 ZINC001206298362 1121722363 /nfs/dbraw/zinc/72/23/63/1121722363.db2.gz AWJGCFVERWETEH-UHFFFAOYSA-N -2 0 254.307 3.541 20 0 CHADRL O=C([O-])c1c(F)cc(-c2ccc([S-])cc2)cc1F ZINC001239345878 1131320575 /nfs/dbraw/zinc/32/05/75/1131320575.db2.gz IUEQKGSIEJVUHG-UHFFFAOYSA-N -2 0 266.268 3.619 20 0 CHADRL Cc1cc(C)c(-c2c(C(=O)[O-])cccc2C(=O)[O-])c(C)c1 ZINC001239548930 1131379809 /nfs/dbraw/zinc/37/98/09/1131379809.db2.gz WZEHAIVMBBTYHM-UHFFFAOYSA-N -2 0 284.311 3.675 20 0 CHADRL [S-]c1cc([S-])cc(-c2ccc3c[nH]nc3c2)c1 ZINC001240558047 1130356294 /nfs/dbraw/zinc/35/62/94/1130356294.db2.gz ISQOWKUQFRDZBG-UHFFFAOYSA-N -2 0 258.371 3.807 20 0 CHADRL Oc1cccc(F)c1-c1cc([S-])cc([S-])c1 ZINC001245657160 1131114513 /nfs/dbraw/zinc/11/45/13/1131114513.db2.gz VATBHBXVGYEAAO-UHFFFAOYSA-N -2 0 252.335 3.776 20 0 CHADRL C[C@@H](Oc1nc2cc(Cl)[n-]c(Cl)c-2n1)C1=CC=C[CH]1 ZINC001231047800 1132248204 /nfs/dbraw/zinc/24/82/04/1132248204.db2.gz CRRAATKFRWLMGE-SSDOTTSWSA-N -2 0 295.149 3.732 20 0 CHADRL Fc1ccc(-c2cc([S-])cc([S-])c2)c2c[nH]nc21 ZINC001205356958 1133568520 /nfs/dbraw/zinc/56/85/20/1133568520.db2.gz LMUOMOPJPDCMDS-UHFFFAOYSA-N -2 0 276.361 3.946 20 0 CHADRL O=C([O-])c1cc(-c2ccc([S-])cc2F)cs1 ZINC001206291650 1133684227 /nfs/dbraw/zinc/68/42/27/1133684227.db2.gz WLBDCWMZVPQMCZ-UHFFFAOYSA-N -2 0 254.307 3.541 20 0 CHADRL O=C([O-])Cc1cccc(Nc2c([S-])cccc2Cl)c1 ZINC001210075026 1134141682 /nfs/dbraw/zinc/14/16/82/1134141682.db2.gz SFSADJYSQJRLKC-UHFFFAOYSA-N -2 0 293.775 3.999 20 0 CHADRL O=C([O-])c1cccc(Nc2ccccc2[S-])c1F ZINC001210240948 1134176602 /nfs/dbraw/zinc/17/66/02/1134176602.db2.gz 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/nfs/dbraw/zinc/33/07/34/1130330734.db2.gz WKTXCKWWPXDZEB-UHFFFAOYSA-N -2 0 263.387 3.725 20 0 CHADRL [O-]c1c(F)cc(F)c(-c2cc(F)ccc2[S-])c1F ZINC001236002375 1130827381 /nfs/dbraw/zinc/82/73/81/1130827381.db2.gz NWIRIUVBPVXJRD-UHFFFAOYSA-N -2 0 274.238 3.904 20 0 CHADRL O=C([O-])c1ccc(-c2ccc3sc(=S)[n-]c3c2)cc1 ZINC001236061618 1130844400 /nfs/dbraw/zinc/84/44/00/1130844400.db2.gz CIPGICAUWIITTR-UHFFFAOYSA-N -2 0 287.365 3.950 20 0 CHADRL O=C([O-])c1ccc(-c2ccc3[n-]c(=S)sc3c2)cc1 ZINC001236061874 1130844962 /nfs/dbraw/zinc/84/49/62/1130844962.db2.gz LOWNLWYPYIEKAE-UHFFFAOYSA-N -2 0 287.365 3.950 20 0 CHADRL O=C([O-])c1c(F)ccc(-c2ccc([S-])cc2F)c1F ZINC001205100593 1133530411 /nfs/dbraw/zinc/53/04/11/1133530411.db2.gz RXMCWJZEBHXUFI-UHFFFAOYSA-N -2 0 284.258 3.758 20 0 CHADRL O=C([O-])c1sccc1-c1ccc([S-])cc1F ZINC001205585378 1133591385 /nfs/dbraw/zinc/59/13/85/1133591385.db2.gz FFPIBLBEHHCLCO-UHFFFAOYSA-N -2 0 254.307 3.541 20 0 CHADRL O=C([O-])c1ccc(Nc2ccc([S-])cc2)c(F)c1F ZINC001212514403 1120704139 /nfs/dbraw/zinc/70/41/39/1120704139.db2.gz QVFBLAVEURBSFJ-UHFFFAOYSA-N -2 0 281.283 3.695 20 0 CHADRL O=C([O-])c1cc(Nc2csc(Cl)c2)cc(C(=O)[O-])c1 ZINC001176237834 1121584838 /nfs/dbraw/zinc/58/48/38/1121584838.db2.gz GIGKKXSAGGEMJE-UHFFFAOYSA-N -2 0 297.719 3.542 20 0 CHADRL O=C([O-])c1c(F)cc(-c2cccc([S-])c2)cc1F ZINC001239345697 1131320809 /nfs/dbraw/zinc/32/08/09/1131320809.db2.gz CROZXUHLBPCFLM-UHFFFAOYSA-N -2 0 266.268 3.619 20 0 CHADRL O=C([O-])c1c(F)cc(-c2ccccc2[S-])cc1F ZINC001239345819 1131320654 /nfs/dbraw/zinc/32/06/54/1131320654.db2.gz GTGJJKGCPZYDMY-UHFFFAOYSA-N -2 0 266.268 3.619 20 0 CHADRL O=C([O-])c1c(F)cc(-c2cc(F)ccc2[S-])cc1F ZINC001239363783 1131321554 /nfs/dbraw/zinc/32/15/54/1131321554.db2.gz WGNNQTCWONETHI-UHFFFAOYSA-N -2 0 284.258 3.758 20 0 CHADRL CC(=O)Nc1cccc(-c2cc([S-])cc([S-])c2)c1 ZINC001239532043 1131369068 /nfs/dbraw/zinc/36/90/68/1131369068.db2.gz ZYKOTHOTVFCGGA-UHFFFAOYSA-N -2 0 275.398 3.889 20 0 CHADRL CC(C)c1cc(CNc2cc([S-])cc([S-])c2)on1 ZINC001168826981 1129675532 /nfs/dbraw/zinc/67/55/32/1129675532.db2.gz BBPHKCKNBZMUCG-UHFFFAOYSA-N -2 0 280.418 3.988 20 0 CHADRL O=C([O-])C=Cc1cccc(-c2ccc3oc(=S)[n-]c3c2)c1 ZINC001240549517 1130352602 /nfs/dbraw/zinc/35/26/02/1130352602.db2.gz MIWFNYRKLJTJDW-QPJJXVBHSA-N -2 0 297.335 3.881 20 0 CHADRL CNc1ncc2cc(-c3cc([S-])cc([S-])c3)ccc2n1 ZINC001240602563 1130383332 /nfs/dbraw/zinc/38/33/32/1130383332.db2.gz WYCQETBSGXZEPB-UHFFFAOYSA-N -2 0 299.424 3.916 20 0 CHADRL O=C([O-])/C=C/c1ccc(-c2cc(F)ccc2[S-])cc1 ZINC001235623883 1130759164 /nfs/dbraw/zinc/75/91/64/1130759164.db2.gz WXQZKVJGXXXQPW-FPYGCLRLSA-N -2 0 274.316 3.879 20 0 CHADRL FC(F)(CNc1cc([S-])cc([S-])c1)c1ccccn1 ZINC001170912445 1131219931 /nfs/dbraw/zinc/21/99/31/1131219931.db2.gz DUBKLNILQLFACX-UHFFFAOYSA-N -2 0 298.383 3.863 20 0 CHADRL Oc1cc(F)c(-c2cc([S-])cc([S-])c2)cc1F ZINC001211360365 1134412349 /nfs/dbraw/zinc/41/23/49/1134412349.db2.gz RWEKETZHHIBRKI-UHFFFAOYSA-N -2 0 270.325 3.915 20 0 CHADRL 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