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-])[C@H](CC(=O)Nc1ccc(F)cc1)[NH+]1CCOCC1 ZINC000002698054 347970600 /nfs/dbraw/zinc/97/06/00/347970600.db2.gz LTUMVLOYPHGLQR-LBPRGKRZSA-N 0 2 296.298 0.940 50 0 CCAALN NC(=O)COc1ccc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1 ZINC000004557540 347998408 /nfs/dbraw/zinc/99/84/08/347998408.db2.gz JGFBUJVHAXPSTO-MWLCHTKSSA-N 0 2 282.321 0.339 50 0 CCAALN CCOC(=O)[C@@H]1CCCN(Cn2[nH]c(=O)ccc2=O)C1 ZINC000015231040 348039464 /nfs/dbraw/zinc/03/94/64/348039464.db2.gz CDOWGOGTAXKLNF-SNVBAGLBSA-N 0 2 281.312 0.182 50 0 CCAALN Cc1nn(C[C@@H]2[NH2+][C@H](C(=O)[O-])CS2)c(C)c1C ZINC000034926135 348152324 /nfs/dbraw/zinc/15/23/24/348152324.db2.gz UAUAVBQOKJUJJL-VHSXEESVSA-N 0 2 255.343 0.924 50 0 CCAALN O=C([O-])[C@@H]1CCN(C(=O)Cc2cn3ccccc3[nH+]2)C1 ZINC000062117818 348665443 /nfs/dbraw/zinc/66/54/43/348665443.db2.gz GIFCYWXTBISPPI-SNVBAGLBSA-N 0 2 273.292 0.810 50 0 CCAALN CCNc1sc2c([nH]c(=O)cc2O)c1C(N)=O ZINC000067604735 348778483 /nfs/dbraw/zinc/77/84/83/348778483.db2.gz RQYUXRWUJFYLKV-UHFFFAOYSA-N 0 2 253.283 0.826 50 0 CCAALN O=C(NCCc1n[nH]c(=O)[nH]1)c1ccc(Cl)nc1 ZINC000075092705 349020611 /nfs/dbraw/zinc/02/06/11/349020611.db2.gz SUBVEGWVHUTCHE-UHFFFAOYSA-N 0 2 267.676 0.119 50 0 CCAALN Cc1c(C)n2c(nc3c2c(O)nc(=O)n3C)n1C[C@H](C)O ZINC000585158444 359255305 /nfs/dbraw/zinc/25/53/05/359255305.db2.gz QKXWXKSVEJYIJL-LURJTMIESA-N 0 2 291.311 0.086 50 0 CCAALN Cc1nc(CC(=O)N2CCC[C@@H]2c2n[nH]c(=O)[nH]2)cs1 ZINC000072478886 388965783 /nfs/dbraw/zinc/96/57/83/388965783.db2.gz OVTYCRARLXOEGO-SECBINFHSA-N 0 2 293.352 0.769 50 0 CCAALN Cc1n[nH]c(C)c1CCCNC(=O)Cc1n[nH]c(=O)[nH]1 ZINC000426420483 389666534 /nfs/dbraw/zinc/66/65/34/389666534.db2.gz DYXPLBPOQYWNNL-UHFFFAOYSA-N 0 2 278.316 0.142 50 0 CCAALN O=C([O-])CC[C@H]1CCCCN1C(=O)C[NH+]1CCOCC1 ZINC000426503923 389670309 /nfs/dbraw/zinc/67/03/09/389670309.db2.gz DDPLQYBAKUHXSJ-GFCCVEGCSA-N 0 2 284.356 0.565 50 0 CCAALN CC(C)Cc1noc([C@@H](C)NC(=O)Cc2n[nH]c(=O)[nH]2)n1 ZINC000426548737 389672357 /nfs/dbraw/zinc/67/23/57/389672357.db2.gz HQYOQMFTRCDLBB-SSDOTTSWSA-N 0 2 294.315 0.512 50 0 CCAALN Cc1nn(C)cc1S(=O)(=O)Nc1ccc(C(N)=O)cc1 ZINC000006373263 170196083 /nfs/dbraw/zinc/19/60/83/170196083.db2.gz KSLRQEBUSXTXDA-UHFFFAOYSA-N 0 2 294.336 0.628 50 0 CCAALN Cc1csc(NC(=O)C[N@@H+]2CCC[C@@H]2C(=O)[O-])n1 ZINC000035303338 172117275 /nfs/dbraw/zinc/11/72/75/172117275.db2.gz GDJGHCLSZJLZAY-MRVPVSSYSA-N 0 2 269.326 0.939 50 0 CCAALN Cc1csc(NC(=O)C[N@H+]2CCC[C@@H]2C(=O)[O-])n1 ZINC000035303338 172117276 /nfs/dbraw/zinc/11/72/76/172117276.db2.gz GDJGHCLSZJLZAY-MRVPVSSYSA-N 0 2 269.326 0.939 50 0 CCAALN CCc1nc(CN2Cc3[nH+]c[nH]c3C[C@H]2C(=O)[O-])no1 ZINC000534588260 328316536 /nfs/dbraw/zinc/31/65/36/328316536.db2.gz HFVCTFOAAIAARO-VIFPVBQESA-N 0 2 277.284 0.367 50 0 CCAALN CCc1nc(CN2Cc3[nH]c[nH+]c3C[C@H]2C(=O)[O-])no1 ZINC000534588260 328316538 /nfs/dbraw/zinc/31/65/38/328316538.db2.gz HFVCTFOAAIAARO-VIFPVBQESA-N 0 2 277.284 0.367 50 0 CCAALN CC(C)Cn1c[nH+]cc1CNC(=O)NCCC(=O)[O-] ZINC000821502216 821464269 /nfs/dbraw/zinc/46/42/69/821464269.db2.gz VEKCIZOTZCSJOT-UHFFFAOYSA-N 0 2 268.317 0.813 50 0 CCAALN Cn1cc(C(=O)Nc2ccc3nn[nH]c3c2)ccc1=O ZINC000095415611 349609405 /nfs/dbraw/zinc/60/94/05/349609405.db2.gz IPZBYGYCXATXMG-UHFFFAOYSA-N 0 2 269.264 0.909 50 0 CCAALN O=C(C1C(=O)CN(c2ccccc2)C1=O)N1CCOCC1 ZINC000101296967 349661545 /nfs/dbraw/zinc/66/15/45/349661545.db2.gz IRBKMWKLJCUWIX-ZDUSSCGKSA-N 0 2 288.303 0.077 50 0 CCAALN O=C([C@@H]1C(=O)CN(c2ccccc2)C1=O)N1CCOCC1 ZINC000101296967 349661549 /nfs/dbraw/zinc/66/15/49/349661549.db2.gz IRBKMWKLJCUWIX-ZDUSSCGKSA-N 0 2 288.303 0.077 50 0 CCAALN CCC(NCc1ccco1)=C1C(=O)NC(=O)NC1=O ZINC000101034566 185732543 /nfs/dbraw/zinc/73/25/43/185732543.db2.gz GVKJJDKOVKQSCM-UHFFFAOYSA-N 0 2 263.253 0.399 50 0 CCAALN CCOc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)[O-])cc1 ZINC000000556195 347950355 /nfs/dbraw/zinc/95/03/55/347950355.db2.gz UFAPTAYBYWFFKM-ZDUSSCGKSA-N 0 2 292.335 0.860 50 0 CCAALN CCOc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)[O-])cc1 ZINC000000556195 347950358 /nfs/dbraw/zinc/95/03/58/347950358.db2.gz UFAPTAYBYWFFKM-ZDUSSCGKSA-N 0 2 292.335 0.860 50 0 CCAALN NC(=O)c1ccccc1NS(=O)(=O)N1CCCCC1 ZINC000074753022 349001603 /nfs/dbraw/zinc/00/16/03/349001603.db2.gz NENGJAOIFFHXBY-UHFFFAOYSA-N 0 2 283.353 0.928 50 0 CCAALN COc1cccc(N(Cc2n[nH]c(=O)[nH]2)C(C)=O)c1 ZINC000079501533 349181058 /nfs/dbraw/zinc/18/10/58/349181058.db2.gz JDXPDMRUEPLDNQ-UHFFFAOYSA-N 0 2 262.269 0.660 50 0 CCAALN O=C(Cn1[nH]c(=O)ccc1=O)N[C@@H](c1ccccc1)C1CC1 ZINC000089825972 349409322 /nfs/dbraw/zinc/40/93/22/349409322.db2.gz PSPOVQFZFVRLEH-INIZCTEOSA-N 0 2 299.330 0.804 50 0 CCAALN Cc1c[nH]c(CN2CC[N@H+](C)[C@@]3(C2)CCNC(=O)CC3)[nH+]1 ZINC000107410383 186173013 /nfs/dbraw/zinc/17/30/13/186173013.db2.gz PBXPJZRVPPPGKV-OAHLLOKOSA-N 0 2 291.399 0.504 50 0 CCAALN CN(C)c1ccc(S(=O)(=O)Nc2nnc[nH]2)cc1 ZINC000170617489 350849008 /nfs/dbraw/zinc/84/90/08/350849008.db2.gz MWBHHXQSMRILMC-UHFFFAOYSA-N 0 2 267.314 0.672 50 0 CCAALN CCCCn1c(O)cc(=O)n(CC(=O)OCC)c1=O ZINC000002171049 388755857 /nfs/dbraw/zinc/75/58/57/388755857.db2.gz GZIPBIGNKDIXBR-UHFFFAOYSA-N 0 2 270.285 0.531 50 0 CCAALN CCCCn1c(=O)cc(O)n(CC(=O)OCC)c1=O ZINC000002171049 388755859 /nfs/dbraw/zinc/75/58/59/388755859.db2.gz GZIPBIGNKDIXBR-UHFFFAOYSA-N 0 2 270.285 0.531 50 0 CCAALN COC(=O)C=C(O)c1ccc2c(c1)CCN2S(C)(=O)=O ZINC000048622956 388895760 /nfs/dbraw/zinc/89/57/60/388895760.db2.gz MGUGGAHECGBPPH-UHFFFAOYSA-N 0 2 297.332 0.755 50 0 CCAALN CCC(CC)(CO)CN(C)C(=O)Cc1n[nH]c(=O)[nH]1 ZINC000426536223 389671968 /nfs/dbraw/zinc/67/19/68/389671968.db2.gz CPJOWUCWMPKYDK-UHFFFAOYSA-N 0 2 270.333 0.310 50 0 CCAALN C[C@H](Cc1cccs1)NC(=O)Cc1n[nH]c(=O)[nH]1 ZINC000426634172 389675453 /nfs/dbraw/zinc/67/54/53/389675453.db2.gz KTZRHNMWMFKYBZ-SSDOTTSWSA-N 0 2 266.326 0.862 50 0 CCAALN CSCC[C@H](NC(=O)C1(Cn2cc[nH+]c2)CC1)C(=O)[O-] ZINC000426685247 389677037 /nfs/dbraw/zinc/67/70/37/389677037.db2.gz FRZSVNWTDVFVQW-JTQLQIEISA-N 0 2 297.380 0.986 50 0 CCAALN CN(CCn1ccc2ccccc21)C(=O)Cc1n[nH]c(=O)[nH]1 ZINC000020869479 171277068 /nfs/dbraw/zinc/27/70/68/171277068.db2.gz MENQKUAXYVIFCV-UHFFFAOYSA-N 0 2 299.334 0.754 50 0 CCAALN O=c1ccc(=O)n(Cc2nnc(CCc3ccccc3)[nH]2)[nH]1 ZINC000065427242 260242787 /nfs/dbraw/zinc/24/27/87/260242787.db2.gz YCJIPJYWYWLMMV-UHFFFAOYSA-N 0 2 297.318 0.488 50 0 CCAALN CS(=O)(=O)c1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1 ZINC000004721902 295558176 /nfs/dbraw/zinc/55/81/76/295558176.db2.gz GHWGZUFMPNZDMM-VHSXEESVSA-N 0 2 287.362 0.878 50 0 CCAALN CCCn1cc[nH+]c1CN1CCN(CC(=O)[O-])C(=O)C1 ZINC000534664689 328344862 /nfs/dbraw/zinc/34/48/62/328344862.db2.gz SGSDNNSGINYFFV-UHFFFAOYSA-N 0 2 280.328 0.022 50 0 CCAALN Cc1oncc1CNS(=O)(=O)c1c(C)onc1N ZINC000952883190 841587915 /nfs/dbraw/zinc/58/79/15/841587915.db2.gz YPVGZVIWMSJZOX-UHFFFAOYSA-N 0 2 272.286 0.340 50 0 CCAALN Cc1ccnc(SCc2cc(=O)n3nc[nH]c3n2)n1 ZINC000100128256 349656009 /nfs/dbraw/zinc/65/60/09/349656009.db2.gz HHVNTHNSEDQWQY-UHFFFAOYSA-N 0 2 274.309 0.808 50 0 CCAALN CC(=O)c1nn(-c2cc(C)cc(C)c2)c(=O)[nH]c1=O ZINC000001392141 347954153 /nfs/dbraw/zinc/95/41/53/347954153.db2.gz FBOOTTCDPRCYLG-UHFFFAOYSA-N 0 2 259.265 0.740 50 0 CCAALN CCc1ccc(-n2c(O)c(C(C)=O)c(=O)[nH]c2=O)cc1 ZINC000000342265 347944902 /nfs/dbraw/zinc/94/49/02/347944902.db2.gz JJHWGNLFCGTZFR-UHFFFAOYSA-N 0 2 274.276 0.996 50 0 CCAALN CN(C)S(=O)(=O)Nc1nc(Cl)nc(Cl)n1 ZINC000028294232 348105831 /nfs/dbraw/zinc/10/58/31/348105831.db2.gz OTPPRAZXSKXRGK-UHFFFAOYSA-N 0 2 272.117 0.397 50 0 CCAALN O=C([O-])[C@@H]1CCCN(c2ccc(-n3cc[nH+]c3)nn2)C1 ZINC000061966105 348661313 /nfs/dbraw/zinc/66/13/13/348661313.db2.gz GNQQWOIGRVCVCR-SNVBAGLBSA-N 0 2 273.296 0.963 50 0 CCAALN CCn1cc(S(=O)(=O)Nc2cccn3ncnc23)cn1 ZINC000065284053 348710054 /nfs/dbraw/zinc/71/00/54/348710054.db2.gz BFDLEHLUUAUYHP-UHFFFAOYSA-N 0 2 292.324 0.747 50 0 CCAALN O=c1[nH]nc(CNc2cc([C@H]3CCOC3)ncn2)[nH]1 ZINC000299767854 354049731 /nfs/dbraw/zinc/04/97/31/354049731.db2.gz WGZCKXQYWQVZEY-ZETCQYMHSA-N 0 2 262.273 0.004 50 0 CCAALN CC1=CCN(C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)[O-])CC1 ZINC000122265859 389151804 /nfs/dbraw/zinc/15/18/04/389151804.db2.gz HFSANRXXORTUKF-NSHDSACASA-N 0 2 278.312 0.767 50 0 CCAALN CC1=CCN(C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)[O-])CC1 ZINC000122265859 389151806 /nfs/dbraw/zinc/15/18/06/389151806.db2.gz HFSANRXXORTUKF-NSHDSACASA-N 0 2 278.312 0.767 50 0 CCAALN C[N@H+](CC(=O)N1CCCC[C@H]1C(=O)[O-])Cc1ccncc1 ZINC000244748609 389204150 /nfs/dbraw/zinc/20/41/50/389204150.db2.gz OKZYBNUMNNBCHP-ZDUSSCGKSA-N 0 2 291.351 0.979 50 0 CCAALN C[N@@H+](CC(=O)N1CCCC[C@H]1C(=O)[O-])Cc1ccncc1 ZINC000244748609 389204153 /nfs/dbraw/zinc/20/41/53/389204153.db2.gz OKZYBNUMNNBCHP-ZDUSSCGKSA-N 0 2 291.351 0.979 50 0 CCAALN COc1ccc(Cc2c(O)[nH]c(=O)[nH]c2=O)c(OC)c1 ZINC000001267168 169693158 /nfs/dbraw/zinc/69/31/58/169693158.db2.gz NLFMJZOEFHKFMO-UHFFFAOYSA-N 0 2 278.264 0.789 50 0 CCAALN NC(=O)c1nn(-c2ccc(Cl)cc2)c(O)cc1=O ZINC000005763709 170138519 /nfs/dbraw/zinc/13/85/19/170138519.db2.gz YKKLSLWNJUXRGN-UHFFFAOYSA-N 0 2 265.656 0.690 50 0 CCAALN CNC(=O)C(Sc1n[nH]c(-c2cccnc2)n1)C(C)=O ZINC000009575914 170381555 /nfs/dbraw/zinc/38/15/55/170381555.db2.gz NIHJPYFHLISMDU-SECBINFHSA-N 0 2 291.336 0.662 50 0 CCAALN CNC(=O)[C@H](Sc1n[nH]c(-c2cccnc2)n1)C(C)=O ZINC000009575914 170381557 /nfs/dbraw/zinc/38/15/57/170381557.db2.gz NIHJPYFHLISMDU-SECBINFHSA-N 0 2 291.336 0.662 50 0 CCAALN Nc1ncccc1-c1nccn1CCc1n[nH]c(=O)[nH]1 ZINC000072143228 176323840 /nfs/dbraw/zinc/32/38/40/176323840.db2.gz PAZIWKSIFNMSHQ-UHFFFAOYSA-N 0 2 271.284 0.181 50 0 CCAALN CCCCc1[nH]c(CN2CCN(CC(=O)[O-])C(=O)C2)c[nH+]1 ZINC000534659730 328342568 /nfs/dbraw/zinc/34/25/68/328342568.db2.gz ACUCXMKRTWTQLF-UHFFFAOYSA-N 0 2 294.355 0.481 50 0 CCAALN CCCCc1[nH]cc(CN2CCN(CC(=O)[O-])C(=O)C2)[nH+]1 ZINC000534659730 328342569 /nfs/dbraw/zinc/34/25/69/328342569.db2.gz ACUCXMKRTWTQLF-UHFFFAOYSA-N 0 2 294.355 0.481 50 0 CCAALN Cc1[nH]c2c([nH+]1)CN(C(=O)N[C@H](C)C(=O)[O-])CC2 ZINC000828545737 821784614 /nfs/dbraw/zinc/78/46/14/821784614.db2.gz HJUPCMDWIXIRDA-ZCFIWIBFSA-N 0 2 252.274 0.259 50 0 CCAALN Cc1[nH]c2c([nH+]1)CCN(C(=O)N[C@H](C)C(=O)[O-])C2 ZINC000828545737 821784621 /nfs/dbraw/zinc/78/46/21/821784621.db2.gz HJUPCMDWIXIRDA-ZCFIWIBFSA-N 0 2 252.274 0.259 50 0 CCAALN CC(NCCc1ccccc1)=C1C(=O)NC(=O)NC1=O ZINC000101040022 349660796 /nfs/dbraw/zinc/66/07/96/349660796.db2.gz FWJIDUYSFKBKFV-UHFFFAOYSA-N 0 2 273.292 0.459 50 0 CCAALN O=C([O-])[C@@H](Cc1c[nH+]c[nH]1)N1C(=O)c2ccccc2C1=O ZINC000000130002 347939828 /nfs/dbraw/zinc/93/98/28/347939828.db2.gz CTUUVOUXZNQMSU-LLVKDONJSA-N 0 2 285.259 0.702 50 0 in-vitro CCAALN N=C1NC(=O)[C@@H](CC(=O)NC2CCCCC2)S1 ZINC000015481682 348041489 /nfs/dbraw/zinc/04/14/89/348041489.db2.gz ZRCSYEWWILVEGF-MRVPVSSYSA-N 0 2 255.343 0.992 50 0 CCAALN O=C(Cn1[nH]c(=O)ccc1=O)N[C@H](c1ccccc1)C1CC1 ZINC000089825974 349409719 /nfs/dbraw/zinc/40/97/19/349409719.db2.gz PSPOVQFZFVRLEH-MRXNPFEDSA-N 0 2 299.330 0.804 50 0 CCAALN COC(=O)n1[nH]c2c(c1=O)[C@@](O)(c1ccccc1)CN2 ZINC000100918462 291189516 /nfs/dbraw/zinc/18/95/16/291189516.db2.gz DHGSCKNFDQJEAM-RNCFNFMXSA-N 0 2 275.264 0.016 50 0 CCAALN O=C([O-])[C@H]1CCC[N@@H+]1CC(=O)N1CCO[C@@H]2CCCC[C@H]21 ZINC000408518791 304187457 /nfs/dbraw/zinc/18/74/57/304187457.db2.gz ULPVJRSSXBDZEY-JHJVBQTASA-N 0 2 296.367 0.705 50 0 CCAALN O=C([O-])[C@H]1CCC[N@H+]1CC(=O)N1CCO[C@@H]2CCCC[C@H]21 ZINC000408518791 304187458 /nfs/dbraw/zinc/18/74/58/304187458.db2.gz ULPVJRSSXBDZEY-JHJVBQTASA-N 0 2 296.367 0.705 50 0 CCAALN CCCNC(=O)[C@@H](C)S(=O)(=O)c1ccccn1 ZINC000044946840 184560875 /nfs/dbraw/zinc/56/08/75/184560875.db2.gz ACXYRXXSXIYIBK-SECBINFHSA-N 0 2 256.327 0.770 50 0 CCAALN C[C@@H]1CCC[C@H](NC(=O)Cn2[nH]c(=O)ccc2=O)[C@H]1C ZINC000241644455 389201465 /nfs/dbraw/zinc/20/14/65/389201465.db2.gz PQWPDQWFFSWUMH-VWYCJHECSA-N 0 2 279.340 0.478 50 0 CCAALN C[C@@H](Cc1c[nH+]c[nH]1)C(=O)N1CC[C@@](C)(C(=O)[O-])C1 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Nc1cc(O)nn1S(=O)(=O)c1ccc(F)cc1 ZINC000032935057 303494037 /nfs/dbraw/zinc/49/40/37/303494037.db2.gz VJSZBWGSZVFUPY-UHFFFAOYSA-N 0 2 257.246 0.547 50 0 CCAALN CCC[C@H](NC(=O)c1n[nH]c(=O)[n-]1)c1[nH+]ccn1C ZINC000534673110 328348701 /nfs/dbraw/zinc/34/87/01/328348701.db2.gz CBEABIQOCMEIDP-ZETCQYMHSA-N 0 2 264.289 0.515 50 0 CCAALN C[C@H](CCC(=O)NC(C)(C)C(=O)[O-])N1CC[NH+](C)CC1 ZINC000821751216 821469069 /nfs/dbraw/zinc/46/90/69/821469069.db2.gz XSILLOBAXJIFMX-LLVKDONJSA-N 0 2 285.388 0.382 50 0 CCAALN Cn1c(=O)[nH]c(O)c(C2=NN[C@@H](c3ccccc3)C2)c1=O ZINC000101763540 349669280 /nfs/dbraw/zinc/66/92/80/349669280.db2.gz CEWCPVVVAZMJFK-SECBINFHSA-N 0 2 286.291 0.218 50 0 CCAALN Cn1c(O)c(C2=NN[C@@H](c3ccccc3)C2)c(=O)[nH]c1=O ZINC000101763540 349669282 /nfs/dbraw/zinc/66/92/82/349669282.db2.gz CEWCPVVVAZMJFK-SECBINFHSA-N 0 2 286.291 0.218 50 0 CCAALN Cc1cc(=O)n2nc(CC(=O)NCc3cccnc3)[nH]c2n1 ZINC000102728185 349683248 /nfs/dbraw/zinc/68/32/48/349683248.db2.gz XBVGAKRGJKJSIJ-UHFFFAOYSA-N 0 2 298.306 0.392 50 0 CCAALN O=C([O-])[C@@H]1CCCC[C@H]1C(=O)NCC[NH+]1CCOCC1 ZINC000002767628 347971656 /nfs/dbraw/zinc/97/16/56/347971656.db2.gz NYXMSLOCFJQISG-VXGBXAGGSA-N 0 2 284.356 0.326 50 0 CCAALN NC(=O)COc1ccc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1 ZINC000004557539 347998040 /nfs/dbraw/zinc/99/80/40/347998040.db2.gz JGFBUJVHAXPSTO-ONGXEEELSA-N 0 2 282.321 0.339 50 0 CCAALN Cc1nnc(N2CCN(c3ccccn3)CC2)[nH]c1=O ZINC000009305992 348013801 /nfs/dbraw/zinc/01/38/01/348013801.db2.gz XEFCQNPTXPECTG-UHFFFAOYSA-N 0 2 272.312 0.195 50 0 CCAALN NC1=NC(=O)C(CC(=O)NCc2ccccc2)S1 ZINC000018136832 348056507 /nfs/dbraw/zinc/05/65/07/348056507.db2.gz DDIPBYADEICMPZ-VIFPVBQESA-N 0 2 263.322 0.650 50 0 CCAALN CONC(=O)CNC(=O)NCc1ccc(Cl)cc1 ZINC000066607368 348749549 /nfs/dbraw/zinc/74/95/49/348749549.db2.gz YMFUKYGAUTWUKC-UHFFFAOYSA-N 0 2 271.704 0.817 50 0 CCAALN O=C(Cn1[nH]c(=O)ccc1=O)N1CCc2sccc2C1 ZINC000089765118 349407021 /nfs/dbraw/zinc/40/70/21/349407021.db2.gz SCCNXCUMVIJPDC-UHFFFAOYSA-N 0 2 291.332 0.183 50 0 CCAALN Cn1nnc(NS(=O)(=O)c2ccccc2F)n1 ZINC000127179381 350163260 /nfs/dbraw/zinc/16/32/60/350163260.db2.gz YNVJNHDHEBMXJD-UHFFFAOYSA-N 0 2 257.250 0.150 50 0 CCAALN CCc1nsc(NCCn2cnccc2=O)n1 ZINC000585141891 359252750 /nfs/dbraw/zinc/25/27/50/359252750.db2.gz HLKDSHKSYYJIEO-UHFFFAOYSA-N 0 2 251.315 0.191 50 0 CCAALN CCC[C@@H](NC(=O)Cc1n[nH]c(=O)[nH]1)c1nccn1C ZINC000426739043 389677911 /nfs/dbraw/zinc/67/79/11/389677911.db2.gz LVIADADJSJIPLN-MRVPVSSYSA-N 0 2 278.316 0.444 50 0 CCAALN CCONC(=O)CNC(=O)c1cc(F)cc(F)c1 ZINC000049346340 411672599 /nfs/dbraw/zinc/67/25/99/411672599.db2.gz GFHMCJJSKZJWMW-UHFFFAOYSA-N 0 2 258.224 0.762 50 0 CCAALN O=C([O-])c1csc(NCC[NH+]2CCOCC2)n1 ZINC000040447941 174265541 /nfs/dbraw/zinc/26/55/41/174265541.db2.gz GIQRSRFRGDGSHK-UHFFFAOYSA-N 0 2 257.315 0.585 50 0 CCAALN CC(NN1CCCCCC1)=C1C(=O)NC(=O)NC1=O ZINC000005046144 277732352 /nfs/dbraw/zinc/73/23/52/277732352.db2.gz KCTOVEGGYQCCDN-UHFFFAOYSA-N 0 2 266.301 0.847 50 0 CCAALN Cn1c[nH+]cc1C[C@H](NC(=O)OC(C)(C)C)C(=O)[O-] ZINC000002555019 347969107 /nfs/dbraw/zinc/96/91/07/347969107.db2.gz BGZFLUIZBZNCTI-VIFPVBQESA-N 0 2 269.301 0.941 50 0 CCAALN O=C(CSc1nn(-c2ccccc2)c(=O)[nH]1)NC1CC1 ZINC000032871475 348140493 /nfs/dbraw/zinc/14/04/93/348140493.db2.gz VLWNAJLNJQZICA-UHFFFAOYSA-N 0 2 290.348 0.931 50 0 CCAALN C[C@@H](C(=O)[O-])[N@H+](C)CC(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000054070459 348540582 /nfs/dbraw/zinc/54/05/82/348540582.db2.gz AHFRKCSVWPUHOA-AEJSXWLSSA-N 0 2 258.318 0.027 50 0 CCAALN C[C@@H](C(=O)[O-])[N@@H+](C)CC(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000054070459 348540585 /nfs/dbraw/zinc/54/05/85/348540585.db2.gz AHFRKCSVWPUHOA-AEJSXWLSSA-N 0 2 258.318 0.027 50 0 CCAALN CCOc1ccc(-n2c(Cc3nn[nH]n3)n[nH]c2=O)cc1 ZINC000065381285 348711578 /nfs/dbraw/zinc/71/15/78/348711578.db2.gz KYXMKEBCZBDWQK-UHFFFAOYSA-N 0 2 287.283 0.063 50 0 CCAALN Nc1nc(Cl)c(I)c(=O)[nH]1 ZINC000071772760 348910977 /nfs/dbraw/zinc/91/09/77/348910977.db2.gz LCWZDUICMXKNFX-UHFFFAOYSA-N 0 2 271.445 0.610 50 0 CCAALN Cc1n[nH]c(NC(=O)C2CCN(c3cnccn3)CC2)n1 ZINC000072294398 348919860 /nfs/dbraw/zinc/91/98/60/348919860.db2.gz FEVGATJNBIIAMK-UHFFFAOYSA-N 0 2 287.327 0.758 50 0 CCAALN CC[C@H](C(=O)[O-])[NH+]1CCN(c2nc(C)ns2)CC1 ZINC000191436902 351758182 /nfs/dbraw/zinc/75/81/82/351758182.db2.gz REMRGBYMVZUMSE-SECBINFHSA-N 0 2 270.358 0.832 50 0 CCAALN C[C@@H]1Cc2cc(C(=O)NCc3n[nH]c(=O)[nH]3)ccc2O1 ZINC000220105466 351971326 /nfs/dbraw/zinc/97/13/26/351971326.db2.gz IBUAEJUBXLBPRT-SSDOTTSWSA-N 0 2 274.280 0.351 50 0 CCAALN COCCn1cc[nH+]c1CN1CCCC[C@H]1C(=O)[O-] ZINC000244778609 352313273 /nfs/dbraw/zinc/31/32/73/352313273.db2.gz PTPRNADTUNYXKS-NSHDSACASA-N 0 2 267.329 0.969 50 0 CCAALN COCCn1ccnc1C[N@@H+]1CCCC[C@H]1C(=O)[O-] ZINC000244778609 352313277 /nfs/dbraw/zinc/31/32/77/352313277.db2.gz PTPRNADTUNYXKS-NSHDSACASA-N 0 2 267.329 0.969 50 0 CCAALN COCCn1ccnc1C[N@H+]1CCCC[C@H]1C(=O)[O-] ZINC000244778609 352313280 /nfs/dbraw/zinc/31/32/80/352313280.db2.gz PTPRNADTUNYXKS-NSHDSACASA-N 0 2 267.329 0.969 50 0 CCAALN O=c1[nH]nc([C@@H]2CCCN(c3nccn4cnnc34)C2)o1 ZINC000285516469 353560037 /nfs/dbraw/zinc/56/00/37/353560037.db2.gz GIVSMCZDYWBUGR-MRVPVSSYSA-N 0 2 287.283 0.185 50 0 CCAALN O=C([O-])[C@H]1CCN(C(=O)c2ccc3[nH+]ccn3c2)C1 ZINC000178260618 189101345 /nfs/dbraw/zinc/10/13/45/189101345.db2.gz CNLCXIDCVNCGLJ-JTQLQIEISA-N 0 2 259.265 0.881 50 0 CCAALN O=C([O-])[C@@H]1C[C@@H](O)C[N@H+]1CC(=O)NC1CCCCCC1 ZINC000228619162 389154368 /nfs/dbraw/zinc/15/43/68/389154368.db2.gz QKBHWIDEQRBMLK-NEPJUHHUSA-N 0 2 284.356 0.345 50 0 CCAALN O=C([O-])[C@@H]1C[C@@H](O)C[N@@H+]1CC(=O)NC1CCCCCC1 ZINC000228619162 389154371 /nfs/dbraw/zinc/15/43/71/389154371.db2.gz QKBHWIDEQRBMLK-NEPJUHHUSA-N 0 2 284.356 0.345 50 0 CCAALN CN(Cc1[nH+]ccn1C)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1 ZINC000234295892 389163815 /nfs/dbraw/zinc/16/38/15/389163815.db2.gz VBLHQBSNWZXFSJ-VHSXEESVSA-N 0 2 265.313 0.879 50 0 CCAALN CCOC(=O)C1=C2C(=O)N(C3CCCCC3)C(=O)[C@@H]2NN1 ZINC000005868914 170149100 /nfs/dbraw/zinc/14/91/00/170149100.db2.gz XIRJJCXWVDGAGY-NXEZZACHSA-N 0 2 293.323 0.195 50 0 CCAALN CNC(=O)C(Sc1n[nH]c(-c2cccnc2)n1)C(C)=O ZINC000009575912 170381662 /nfs/dbraw/zinc/38/16/62/170381662.db2.gz NIHJPYFHLISMDU-VIFPVBQESA-N 0 2 291.336 0.662 50 0 CCAALN CNC(=O)[C@@H](Sc1n[nH]c(-c2cccnc2)n1)C(C)=O ZINC000009575912 170381664 /nfs/dbraw/zinc/38/16/64/170381664.db2.gz NIHJPYFHLISMDU-VIFPVBQESA-N 0 2 291.336 0.662 50 0 CCAALN Nc1cc(-c2cc(NCC(=O)[O-])nc3[nH]ccc32)[nH+]c(N)n1 ZINC000072134753 176322085 /nfs/dbraw/zinc/32/20/85/176322085.db2.gz TVZGHBLCMIFGAP-UHFFFAOYSA-N 0 2 299.294 0.681 50 0 CCAALN CS(=O)(=O)c1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1 ZINC000004721905 295558239 /nfs/dbraw/zinc/55/82/39/295558239.db2.gz GHWGZUFMPNZDMM-ZJUUUORDSA-N 0 2 287.362 0.878 50 0 CCAALN COc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)[O-])cc1C ZINC000001926613 347963691 /nfs/dbraw/zinc/96/36/91/347963691.db2.gz OKDNDLFNKSOVPM-GFCCVEGCSA-N 0 2 292.335 0.779 50 0 CCAALN COc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)[O-])cc1C ZINC000001926613 347963693 /nfs/dbraw/zinc/96/36/93/347963693.db2.gz OKDNDLFNKSOVPM-GFCCVEGCSA-N 0 2 292.335 0.779 50 0 CCAALN O=C([O-])[C@H]1CCCC[C@@H]1C(=O)NCC[NH+]1CCOCC1 ZINC000002767629 347972416 /nfs/dbraw/zinc/97/24/16/347972416.db2.gz NYXMSLOCFJQISG-RYUDHWBXSA-N 0 2 284.356 0.326 50 0 CCAALN CC(C)(C)OC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000035024354 348154330 /nfs/dbraw/zinc/15/43/30/348154330.db2.gz AYMLQYFMYHISQO-QMMMGPOBSA-N 0 2 255.274 0.930 50 0 CCAALN CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000035024354 348154334 /nfs/dbraw/zinc/15/43/34/348154334.db2.gz AYMLQYFMYHISQO-QMMMGPOBSA-N 0 2 255.274 0.930 50 0 CCAALN Nc1cc(N2CC[N@H+](Cc3ccccc3)C[C@H](O)C2)nc[nH+]1 ZINC000108276088 186209697 /nfs/dbraw/zinc/20/96/97/186209697.db2.gz NAJUSJMTIFHUMZ-AWEZNQCLSA-N 0 2 299.378 0.742 50 0 CCAALN C[C@@H]1CCC[C@H](NC(=O)C[N@H+](C)CC(=O)[O-])[C@H]1C ZINC000248747664 352457046 /nfs/dbraw/zinc/45/70/46/352457046.db2.gz FFQVLHBGPHQSML-VWYCJHECSA-N 0 2 256.346 0.944 50 0 CCAALN C[C@@H]1CCC[C@H](NC(=O)C[N@@H+](C)CC(=O)[O-])[C@H]1C ZINC000248747664 352457047 /nfs/dbraw/zinc/45/70/47/352457047.db2.gz FFQVLHBGPHQSML-VWYCJHECSA-N 0 2 256.346 0.944 50 0 CCAALN CCc1c[nH+]c(C)nc1N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000584894501 359234652 /nfs/dbraw/zinc/23/46/52/359234652.db2.gz CWIZONMLEDFZPS-ZJUUUORDSA-N 0 2 251.286 0.372 50 0 CCAALN C[C@@H]1C[C@@H](Cn2cnc3c2c(=O)n(C)c(=O)n3C)CCO1 ZINC000331933013 204310020 /nfs/dbraw/zinc/31/00/20/204310020.db2.gz DXGRGGJMJLIDDC-ZJUUUORDSA-N 0 2 292.339 0.249 50 0 CCAALN O=C([O-])[C@H]1CCC[N@@H+]1CC(=O)N1CCO[C@H]2CCCC[C@H]21 ZINC000408518792 304187307 /nfs/dbraw/zinc/18/73/07/304187307.db2.gz ULPVJRSSXBDZEY-UPJWGTAASA-N 0 2 296.367 0.705 50 0 CCAALN O=C([O-])[C@H]1CCC[N@H+]1CC(=O)N1CCO[C@H]2CCCC[C@H]21 ZINC000408518792 304187308 /nfs/dbraw/zinc/18/73/08/304187308.db2.gz ULPVJRSSXBDZEY-UPJWGTAASA-N 0 2 296.367 0.705 50 0 CCAALN O=C([O-])C1(n2cc[nH+]c2)CCN(c2ncc(F)cn2)CC1 ZINC000072473902 388964685 /nfs/dbraw/zinc/96/46/85/388964685.db2.gz UQQUFAMFDSFYEL-UHFFFAOYSA-N 0 2 291.286 0.893 50 0 CCAALN Cc1nc(CC(=O)N2CCC[C@H]2c2n[nH]c(=O)[nH]2)cs1 ZINC000072478887 388965972 /nfs/dbraw/zinc/96/59/72/388965972.db2.gz OVTYCRARLXOEGO-VIFPVBQESA-N 0 2 293.352 0.769 50 0 CCAALN C[C@H]1C[C@H](C)CN(C(=O)Cn2[nH]c(=O)ccc2=O)C1 ZINC000065473154 388943043 /nfs/dbraw/zinc/94/30/43/388943043.db2.gz HOWGLANTDHWYPL-UWVGGRQHSA-N 0 2 265.313 0.041 50 0 CCAALN CN(CC[N@@H+](C)C1CC1)C(=O)[C@H]1CCc2[nH+]ccn2C1 ZINC000364393596 389261506 /nfs/dbraw/zinc/26/15/06/389261506.db2.gz DIJCQDVKYFYPJK-LBPRGKRZSA-N 0 2 276.384 0.998 50 0 CCAALN O=C([O-])[C@H]1CN(C(=O)c2ccc3[nH+]ccn3c2)CCO1 ZINC000178232446 389601144 /nfs/dbraw/zinc/60/11/44/389601144.db2.gz IUOSDVRTCPVLME-SNVBAGLBSA-N 0 2 275.264 0.260 50 0 CCAALN CC(C)Cc1noc([C@H](C)NC(=O)Cc2n[nH]c(=O)[nH]2)n1 ZINC000426548738 389672511 /nfs/dbraw/zinc/67/25/11/389672511.db2.gz HQYOQMFTRCDLBB-ZETCQYMHSA-N 0 2 294.315 0.512 50 0 CCAALN O=C([O-])[C@H]1C=CCN1C(=O)CC1=CSC2=[NH+]CCCN12 ZINC000426598800 389674446 /nfs/dbraw/zinc/67/44/46/389674446.db2.gz CBSUHMIKGRXREY-SNVBAGLBSA-N 0 2 293.348 0.878 50 0 CCAALN CCCN(C(=O)Cc1n[nH]c(=O)[nH]1)[C@@H]1CCCC[C@H]1O ZINC000426597214 389674586 /nfs/dbraw/zinc/67/45/86/389674586.db2.gz KEWTXJUUSODLHD-NXEZZACHSA-N 0 2 282.344 0.595 50 0 CCAALN CCn1nc(C)c([C@H](C)NC(=O)Cc2n[nH]c(=O)[nH]2)c1C ZINC000426697637 389677054 /nfs/dbraw/zinc/67/70/54/389677054.db2.gz ZQLQJQVZNDEEDD-ZETCQYMHSA-N 0 2 292.343 0.763 50 0 CCAALN COc1c[nH][nH]c1=NC(=O)N=c1ccc(C2CC2)n[nH]1 ZINC000583650912 390303671 /nfs/dbraw/zinc/30/36/71/390303671.db2.gz CPXRFZVVTMTDLK-UHFFFAOYSA-N 0 2 274.284 0.574 50 0 CCAALN C[C@@H](SCc1n[nH]c(=O)[nH]1)C(=O)Nc1nccs1 ZINC000006732284 170236065 /nfs/dbraw/zinc/23/60/65/170236065.db2.gz DJYKBLQGIVWHJN-RXMQYKEDSA-N 0 2 285.354 0.815 50 0 CCAALN Cn1c[nH+]cc1[C@@H]1[C@@H](C(=O)[O-])CCC(=O)N1C1CC1 ZINC000090166467 303029445 /nfs/dbraw/zinc/02/94/45/303029445.db2.gz 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50 0 CCAALN COc1cc(NS(=O)(=O)c2cnnn2C)cc(OC)c1 ZINC000225616933 352009785 /nfs/dbraw/zinc/00/97/85/352009785.db2.gz FTDHPZRBPSDXMB-UHFFFAOYSA-N 0 2 298.324 0.633 50 0 CCAALN CC(C)(C)c1cc(C[N@@H+]2C[C@H](O)C[C@H]2C(=O)[O-])[nH]n1 ZINC000244695630 352310913 /nfs/dbraw/zinc/31/09/13/352310913.db2.gz JPOJXMCXJSBPIS-ZJUUUORDSA-N 0 2 267.329 0.727 50 0 CCAALN CC(C)(C)c1cc(C[N@H+]2C[C@H](O)C[C@H]2C(=O)[O-])[nH]n1 ZINC000244695630 352310915 /nfs/dbraw/zinc/31/09/15/352310915.db2.gz JPOJXMCXJSBPIS-ZJUUUORDSA-N 0 2 267.329 0.727 50 0 CCAALN O=C([O-])[C@H]1Cc2[nH]c[nH+]c2CN1Cc1cscn1 ZINC000095526752 304208095 /nfs/dbraw/zinc/20/80/95/304208095.db2.gz RZFJSOZFWNRWHW-SNVBAGLBSA-N 0 2 264.310 0.878 50 0 CCAALN O=C(CSc1nc(O)cc(=O)[nH]1)NCc1ccco1 ZINC000003464526 388757718 /nfs/dbraw/zinc/75/77/18/388757718.db2.gz QKLJUCJJMIPZBC-UHFFFAOYSA-N 0 2 281.293 0.477 50 0 CCAALN C[C@@H]1CCC[C@H](NC(=O)Cn2[nH]c(=O)ccc2=O)[C@@H]1C ZINC000065547281 388943677 /nfs/dbraw/zinc/94/36/77/388943677.db2.gz PQWPDQWFFSWUMH-MXWKQRLJSA-N 0 2 279.340 0.478 50 0 CCAALN O=C(Cc1n[nH]c(=O)[nH]1)NCCN1CCc2ccccc21 ZINC000426420027 389666178 /nfs/dbraw/zinc/66/61/78/389666178.db2.gz HNHYYMUXUXDRAN-UHFFFAOYSA-N 0 2 287.323 0.232 50 0 CCAALN CCn1nc(C)c([C@@H](C)NC(=O)Cc2n[nH]c(=O)[nH]2)c1C ZINC000426697636 389676961 /nfs/dbraw/zinc/67/69/61/389676961.db2.gz ZQLQJQVZNDEEDD-SSDOTTSWSA-N 0 2 292.343 0.763 50 0 CCAALN Nc1ncccc1C[N@@H+]1CCOC[C@H]1CC(=O)[O-] ZINC000072152487 176327499 /nfs/dbraw/zinc/32/74/99/176327499.db2.gz VCVWCKCCYKBWKY-SNVBAGLBSA-N 0 2 251.286 0.339 50 0 CCAALN Nc1ncccc1C[N@H+]1CCOC[C@H]1CC(=O)[O-] ZINC000072152487 176327500 /nfs/dbraw/zinc/32/75/00/176327500.db2.gz VCVWCKCCYKBWKY-SNVBAGLBSA-N 0 2 251.286 0.339 50 0 CCAALN O=C([O-])CCCCc1cn(CC[NH+]2CCOCC2)nn1 ZINC000228369550 544843565 /nfs/dbraw/zinc/84/35/65/544843565.db2.gz IFEYFEKFJHDIBC-UHFFFAOYSA-N 0 2 282.344 0.408 50 0 CCAALN O=C(NCc1n[nH]c(=O)[nH]1)[C@H]1C[C@@H]1c1ccc(F)c(F)c1 ZINC000078998439 260302541 /nfs/dbraw/zinc/30/25/41/260302541.db2.gz CIXCNWUGOGGIPB-SFYZADRCSA-N 0 2 294.261 0.796 50 0 CCAALN Cc1cc(C)nc(CN2Cc3[nH+]c[nH]c3C[C@H]2C(=O)[O-])n1 ZINC000097674248 301260621 /nfs/dbraw/zinc/26/06/21/301260621.db2.gz LZOTUDFCXFSXDU-LBPRGKRZSA-N 0 2 287.323 0.828 50 0 CCAALN Cc1cc(C)nc(CN2Cc3[nH]c[nH+]c3C[C@H]2C(=O)[O-])n1 ZINC000097674248 301260623 /nfs/dbraw/zinc/26/06/23/301260623.db2.gz LZOTUDFCXFSXDU-LBPRGKRZSA-N 0 2 287.323 0.828 50 0 CCAALN O=C([O-])CN1CC[N@H+](Cc2cccc3cc[nH]c32)CC1=O ZINC000534649545 328343778 /nfs/dbraw/zinc/34/37/78/328343778.db2.gz IWTYLRTXJGRLFF-UHFFFAOYSA-N 0 2 287.319 0.897 50 0 CCAALN O=C([O-])CN1CC[N@@H+](Cc2cccc3cc[nH]c32)CC1=O ZINC000534649545 328343779 /nfs/dbraw/zinc/34/37/79/328343779.db2.gz IWTYLRTXJGRLFF-UHFFFAOYSA-N 0 2 287.319 0.897 50 0 CCAALN C[C@H]1c2cccn2CCN1C(=O)Cc1cc(=O)[nH][nH]c1=O ZINC000067872685 525127482 /nfs/dbraw/zinc/12/74/82/525127482.db2.gz LSBRJEDCLLPATG-VIFPVBQESA-N 0 2 288.307 0.423 50 0 CCAALN COC(=O)c1cc(C[N@@H+]2CCC[C@@]2(C)C(=O)[O-])on1 ZINC000864095801 616845511 /nfs/dbraw/zinc/84/55/11/616845511.db2.gz CYTOCAUSCNUCPW-LBPRGKRZSA-N 0 2 268.269 0.900 50 0 CCAALN COC(=O)c1cc(C[N@H+]2CCC[C@@]2(C)C(=O)[O-])on1 ZINC000864095801 616845515 /nfs/dbraw/zinc/84/55/15/616845515.db2.gz CYTOCAUSCNUCPW-LBPRGKRZSA-N 0 2 268.269 0.900 50 0 CCAALN CN(Cc1n[nH]c(=O)[nH]1)c1cc([C@H]2CCOC2)ncn1 ZINC000299783736 625662822 /nfs/dbraw/zinc/66/28/22/625662822.db2.gz XXQQKLLTWZXAIU-QMMMGPOBSA-N 0 2 276.300 0.028 50 0 CCAALN O=C([O-])C[C@H]1C(=O)NCC[N@H+]1Cc1ccccc1F ZINC000001926551 347963841 /nfs/dbraw/zinc/96/38/41/347963841.db2.gz ZAWDHYRVWWFEOT-NSHDSACASA-N 0 2 266.272 0.601 50 0 CCAALN O=C([O-])C[C@H]1C(=O)NCC[N@@H+]1Cc1ccccc1F ZINC000001926551 347963843 /nfs/dbraw/zinc/96/38/43/347963843.db2.gz ZAWDHYRVWWFEOT-NSHDSACASA-N 0 2 266.272 0.601 50 0 CCAALN CCOc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)[O-])cc1 ZINC000000556193 347950680 /nfs/dbraw/zinc/95/06/80/347950680.db2.gz UFAPTAYBYWFFKM-CYBMUJFWSA-N 0 2 292.335 0.860 50 0 CCAALN CCOc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)[O-])cc1 ZINC000000556193 347950681 /nfs/dbraw/zinc/95/06/81/347950681.db2.gz UFAPTAYBYWFFKM-CYBMUJFWSA-N 0 2 292.335 0.860 50 0 CCAALN NC(=O)COc1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1 ZINC000004557537 347997795 /nfs/dbraw/zinc/99/77/95/347997795.db2.gz JGFBUJVHAXPSTO-GXSJLCMTSA-N 0 2 282.321 0.339 50 0 CCAALN O=C1NC(=O)C(O)(c2ccc3cccnc3c2O)C(=O)N1 ZINC000013718954 348029161 /nfs/dbraw/zinc/02/91/61/348029161.db2.gz GJZCHWIYLWZQRJ-UHFFFAOYSA-N 0 2 287.231 0.334 50 0 CCAALN Cc1ccccc1NC(=O)CCn1[nH]c(=O)ccc1=O ZINC000012997308 348024664 /nfs/dbraw/zinc/02/46/64/348024664.db2.gz GTHJBJLXKITQNN-UHFFFAOYSA-N 0 2 273.292 0.874 50 0 CCAALN O=c1[nH]c(NCCO)nnc1Cc1ccc(Cl)cc1 ZINC000013113947 348024801 /nfs/dbraw/zinc/02/48/01/348024801.db2.gz YEVKJYXQXHAWNT-UHFFFAOYSA-N 0 2 280.715 0.813 50 0 CCAALN O=C([O-])[C@H]1CCCN(c2ccc(-n3cc[nH+]c3)nn2)C1 ZINC000061966104 348661423 /nfs/dbraw/zinc/66/14/23/348661423.db2.gz GNQQWOIGRVCVCR-JTQLQIEISA-N 0 2 273.296 0.963 50 0 CCAALN O=C([O-])[C@@H]1CCCN(c2cc(-n3cc[nH+]c3)ncn2)C1 ZINC000070631697 348893811 /nfs/dbraw/zinc/89/38/11/348893811.db2.gz XFVCXZAJRYOAEF-SNVBAGLBSA-N 0 2 273.296 0.963 50 0 CCAALN COCC[C@]1(C(=O)[O-])CCC[N@H+](Cc2c[nH]nn2)C1 ZINC000091932236 180288435 /nfs/dbraw/zinc/28/84/35/180288435.db2.gz ZOUWMEMLLSLTHU-GFCCVEGCSA-N 0 2 268.317 0.508 50 0 CCAALN COCC[C@]1(C(=O)[O-])CCC[N@@H+](Cc2c[nH]nn2)C1 ZINC000091932236 180288436 /nfs/dbraw/zinc/28/84/36/180288436.db2.gz ZOUWMEMLLSLTHU-GFCCVEGCSA-N 0 2 268.317 0.508 50 0 CCAALN COCC[C@]1(C(=O)[O-])CCC[N@H+](Cc2cnn[nH]2)C1 ZINC000091932236 180288437 /nfs/dbraw/zinc/28/84/37/180288437.db2.gz ZOUWMEMLLSLTHU-GFCCVEGCSA-N 0 2 268.317 0.508 50 0 CCAALN COCC[C@]1(C(=O)[O-])CCC[N@@H+](Cc2cnn[nH]2)C1 ZINC000091932236 180288438 /nfs/dbraw/zinc/28/84/38/180288438.db2.gz ZOUWMEMLLSLTHU-GFCCVEGCSA-N 0 2 268.317 0.508 50 0 CCAALN C[C@H]1Cc2cc(C(=O)NCc3n[nH]c(=O)[nH]3)ccc2O1 ZINC000220105541 351971633 /nfs/dbraw/zinc/97/16/33/351971633.db2.gz IBUAEJUBXLBPRT-ZETCQYMHSA-N 0 2 274.280 0.351 50 0 CCAALN COC(=O)[C@]1(C)C[C@@H](C(=O)[O-])[C@@H](c2cccnc2)[NH2+]1 ZINC000012336735 388781199 /nfs/dbraw/zinc/78/11/99/388781199.db2.gz YQZASYRAFUKXSG-BREBYQMCSA-N 0 2 264.281 0.749 50 0 CCAALN Cc1noc(C)c1C(=O)N1CCc2[nH]c[nH+]c2[C@H]1C(=O)[O-] ZINC000072477017 388965815 /nfs/dbraw/zinc/96/58/15/388965815.db2.gz ZPQHZGYUBBKXKA-NSHDSACASA-N 0 2 290.279 0.839 50 0 CCAALN C[C@@H]1CN(C(=O)C[N@@H+]2CCC[C@H]2C(=O)[O-])C[C@H](C)O1 ZINC000237595469 389192202 /nfs/dbraw/zinc/19/22/02/389192202.db2.gz JXHYIINDEUDTJJ-AXFHLTTASA-N 0 2 270.329 0.171 50 0 CCAALN C[C@@H]1CN(C(=O)C[N@H+]2CCC[C@H]2C(=O)[O-])C[C@H](C)O1 ZINC000237595469 389192207 /nfs/dbraw/zinc/19/22/07/389192207.db2.gz JXHYIINDEUDTJJ-AXFHLTTASA-N 0 2 270.329 0.171 50 0 CCAALN O=C([O-])CNC(=O)N1CC[NH+](Cc2cccs2)CC1 ZINC000426662382 389676313 /nfs/dbraw/zinc/67/63/13/389676313.db2.gz VUHMCVHJZVJPAP-UHFFFAOYSA-N 0 2 283.353 0.660 50 0 CCAALN CO[C@H]1CN(C(=O)N=c2ccc(C3CC3)n[nH]2)CCO1 ZINC000585119986 390357834 /nfs/dbraw/zinc/35/78/34/390357834.db2.gz DWBQVXLMBBKTNK-GFCCVEGCSA-N 0 2 278.312 0.613 50 0 CCAALN COc1ccc(Cc2nnc(S)n(N)c2=O)cc1OC ZINC000104531374 411697967 /nfs/dbraw/zinc/69/79/67/411697967.db2.gz ICUGORUQAUPKQY-UHFFFAOYSA-N 0 2 294.336 0.249 50 0 CCAALN COC(=O)c1c[nH]c(=NN(C)C(=O)OC)c([N+](=O)[O-])c1 ZINC000253429723 544933935 /nfs/dbraw/zinc/93/39/35/544933935.db2.gz OOHFYGHLXYKYOD-UHFFFAOYSA-N 0 2 284.228 0.802 50 0 CCAALN O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1ccccn1 ZINC000009447091 303815627 /nfs/dbraw/zinc/81/56/27/303815627.db2.gz IBYDOGDPSKXKCV-UHFFFAOYSA-N 0 2 288.307 0.981 50 0 CCAALN C[C@@H]1C[N@H+](CCNC(=O)c2ccc(C(=O)[O-])cc2)CCO1 ZINC000576351121 335193191 /nfs/dbraw/zinc/19/31/91/335193191.db2.gz REVPTFUQSNFWBS-LLVKDONJSA-N 0 2 292.335 0.835 50 0 CCAALN C[C@@H]1C[N@@H+](CCNC(=O)c2ccc(C(=O)[O-])cc2)CCO1 ZINC000576351121 335193193 /nfs/dbraw/zinc/19/31/93/335193193.db2.gz REVPTFUQSNFWBS-LLVKDONJSA-N 0 2 292.335 0.835 50 0 CCAALN O=C([O-])[C@@H]1C[C@@H](O)C[N@H+]1Cc1cnn(-c2ccccc2)c1 ZINC000228617914 600309141 /nfs/dbraw/zinc/30/91/41/600309141.db2.gz WSWUNXFMOHATEX-KGLIPLIRSA-N 0 2 287.319 0.892 50 0 CCAALN O=C([O-])[C@@H]1C[C@@H](O)C[N@@H+]1Cc1cnn(-c2ccccc2)c1 ZINC000228617914 600309143 /nfs/dbraw/zinc/30/91/43/600309143.db2.gz WSWUNXFMOHATEX-KGLIPLIRSA-N 0 2 287.319 0.892 50 0 CCAALN O=C(NCCc1n[nH]c(=O)[nH]1)c1ccc(Cl)cn1 ZINC000096449948 230375581 /nfs/dbraw/zinc/37/55/81/230375581.db2.gz CJJPIKJICYMEHF-UHFFFAOYSA-N 0 2 267.676 0.119 50 0 CCAALN CCOC(=O)C1=C2C(=O)N(C3CCCCC3)C(=O)[C@@H]2NN1 ZINC000100875410 349660162 /nfs/dbraw/zinc/66/01/62/349660162.db2.gz XIRJJCXWVDGAGY-VHSXEESVSA-N 0 2 293.323 0.195 50 0 CCAALN O=C([O-])CC1(CC(=O)NCC[NH+]2CCOCC2)CCCC1 ZINC000003313755 347981002 /nfs/dbraw/zinc/98/10/02/347981002.db2.gz MCBKHGVNFBJCRI-UHFFFAOYSA-N 0 2 298.383 0.860 50 0 CCAALN CC(=O)N[C@@H](Cc1cn(-c2ncccc2C)c[nH+]1)C(=O)[O-] ZINC000067490008 348775993 /nfs/dbraw/zinc/77/59/93/348775993.db2.gz RJHYTPTZLVQHST-LBPRGKRZSA-N 0 2 288.307 0.708 50 0 CCAALN C[C@H](C(=O)[O-])[N@H+](C)CC(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000251524093 352510296 /nfs/dbraw/zinc/51/02/96/352510296.db2.gz AHFRKCSVWPUHOA-OPRDCNLKSA-N 0 2 258.318 0.027 50 0 CCAALN C[C@H](C(=O)[O-])[N@@H+](C)CC(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000251524093 352510300 /nfs/dbraw/zinc/51/03/00/352510300.db2.gz AHFRKCSVWPUHOA-OPRDCNLKSA-N 0 2 258.318 0.027 50 0 CCAALN CCC(NN1CCCCC1)=C1C(=O)NC(=O)NC1=O ZINC000018151992 388792041 /nfs/dbraw/zinc/79/20/41/388792041.db2.gz UNRUANVSNRYURP-UHFFFAOYSA-N 0 2 266.301 0.847 50 0 CCAALN COc1ccc(Cc2c(O)[nH]c(=O)[nH]c2=O)c(OC)c1 ZINC000004313015 388759176 /nfs/dbraw/zinc/75/91/76/388759176.db2.gz KPUQMTBSQVKNOJ-UHFFFAOYSA-N 0 2 278.264 0.229 50 0 CCAALN Cc1nsc(N2CC[NH+]([C@@H](C)C(=O)[O-])CC2)n1 ZINC000087632114 389011441 /nfs/dbraw/zinc/01/14/41/389011441.db2.gz MALWZRCLKLNBIS-ZETCQYMHSA-N 0 2 256.331 0.442 50 0 CCAALN CN1C(=O)C[C@H](C(=O)[O-])C12CCN(c1cccc[nH+]1)CC2 ZINC000095378595 389041233 /nfs/dbraw/zinc/04/12/33/389041233.db2.gz NOCIPYCAUURYNM-LLVKDONJSA-N 0 2 289.335 0.984 50 0 CCAALN COc1cccc(SCC(=O)NCc2n[nH]c(=O)[nH]2)c1 ZINC000220231772 389139052 /nfs/dbraw/zinc/13/90/52/389139052.db2.gz JDJGTYAKIMZDCL-UHFFFAOYSA-N 0 2 294.336 0.515 50 0 CCAALN O=C([O-])[C@H]1CCC[N@@H+]1CC(=O)NCc1ccccc1F ZINC000035303729 172118644 /nfs/dbraw/zinc/11/86/44/172118644.db2.gz ZNDCQHRTTNLDKM-GFCCVEGCSA-N 0 2 280.299 0.991 50 0 CCAALN O=C([O-])[C@H]1CCC[N@H+]1CC(=O)NCc1ccccc1F ZINC000035303729 172118645 /nfs/dbraw/zinc/11/86/45/172118645.db2.gz ZNDCQHRTTNLDKM-GFCCVEGCSA-N 0 2 280.299 0.991 50 0 CCAALN C[C@@H]1C[C@@H](C)CN(C(=O)Cn2[nH]c(=O)ccc2=O)C1 ZINC000065473158 297224331 /nfs/dbraw/zinc/22/43/31/297224331.db2.gz HOWGLANTDHWYPL-NXEZZACHSA-N 0 2 265.313 0.041 50 0 CCAALN COCCn1cncc1C[NH2+][C@@H](C)Cn1cc[nH+]c1 ZINC000824466093 821631751 /nfs/dbraw/zinc/63/17/51/821631751.db2.gz GGTZJOVKZAPVRF-LBPRGKRZSA-N 0 2 263.345 0.904 50 0 CCAALN Cc1nn(C)c2nc(N[C@@H](C)c3n[nH]c(=O)[nH]3)sc12 ZINC000095516475 185001545 /nfs/dbraw/zinc/00/15/45/185001545.db2.gz FQCUHWJRNGLLFD-YFKPBYRVSA-N 0 2 279.329 0.923 50 0 CCAALN COc1ccc(Cc2nnc(NCCO)[nH]c2=O)cc1 ZINC000013115384 348024411 /nfs/dbraw/zinc/02/44/11/348024411.db2.gz JKHXNTPLKLZWAY-UHFFFAOYSA-N 0 2 276.296 0.169 50 0 CCAALN COc1ccc(S(=O)(=O)n2nc(O)cc2N)cc1 ZINC000032935055 348141747 /nfs/dbraw/zinc/14/17/47/348141747.db2.gz SENVTPPWWPBGJU-UHFFFAOYSA-N 0 2 269.282 0.417 50 0 CCAALN CC(C)Cc1cc(C(=O)N2CC[N@H+](C)[C@H](C(=O)[O-])C2)n[nH]1 ZINC000067805323 348786001 /nfs/dbraw/zinc/78/60/01/348786001.db2.gz NKPJBSKJDFXVKA-LBPRGKRZSA-N 0 2 294.355 0.449 50 0 CCAALN CC(C)Cc1cc(C(=O)N2CC[N@@H+](C)[C@H](C(=O)[O-])C2)n[nH]1 ZINC000067805323 348786004 /nfs/dbraw/zinc/78/60/04/348786004.db2.gz NKPJBSKJDFXVKA-LBPRGKRZSA-N 0 2 294.355 0.449 50 0 CCAALN O=C(Cn1[nH]c(=O)ccc1=O)NCC1(c2ccccc2)CC1 ZINC000089827701 349409489 /nfs/dbraw/zinc/40/94/89/349409489.db2.gz NLWDSEPCVNMBES-UHFFFAOYSA-N 0 2 299.330 0.385 50 0 CCAALN Cc1nc2cc(C)ccn2c1C(=O)NCc1n[nH]c(=O)[nH]1 ZINC000426552112 389672766 /nfs/dbraw/zinc/67/27/66/389672766.db2.gz YUHSAXGSNNTMKN-UHFFFAOYSA-N 0 2 286.295 0.705 50 0 CCAALN Cn1c(O)c(C(=O)C[C@@H]2C=CCC2)c(=O)n(C)c1=O ZINC000103483275 397407231 /nfs/dbraw/zinc/40/72/31/397407231.db2.gz OJSFPZZKOLHTKC-MRVPVSSYSA-N 0 2 264.281 0.578 50 0 CCAALN CC(=O)C[C@@H](c1ccccc1)c1c(O)[nH]c(=O)[nH]c1=O ZINC000003014358 169849802 /nfs/dbraw/zinc/84/98/02/169849802.db2.gz OAHIOAKIKWDFBC-JTQLQIEISA-N 0 2 274.276 0.732 50 0 CCAALN Nc1nc(CSc2nc(O)cc(=O)[nH]2)cs1 ZINC000005394738 170094481 /nfs/dbraw/zinc/09/44/81/170094481.db2.gz NWMTYWUXBPGWLE-UHFFFAOYSA-N 0 2 256.312 0.361 50 0 CCAALN COc1cccc(-n2nc(C(N)=O)c(=O)cc2O)c1 ZINC000005704064 170130965 /nfs/dbraw/zinc/13/09/65/170130965.db2.gz YLJJNYJSVGZYNL-UHFFFAOYSA-N 0 2 261.237 0.046 50 0 CCAALN O=c1cc(CSc2ncccn2)nc2[nH]cnn21 ZINC000008990540 170360713 /nfs/dbraw/zinc/36/07/13/170360713.db2.gz HLFOJIZLAAECNU-UHFFFAOYSA-N 0 2 260.282 0.912 50 0 CCAALN O=C(NCCn1[nH]c(=O)ccc1=O)c1cnc2ccccn21 ZINC000071747164 176258779 /nfs/dbraw/zinc/25/87/79/176258779.db2.gz JTASNWPFHJHWFS-UHFFFAOYSA-N 0 2 299.290 0.027 50 0 CCAALN O=S(=O)(Nc1ccccn1)c1cncc(F)c1 ZINC000096408022 544551937 /nfs/dbraw/zinc/55/19/37/544551937.db2.gz GQXIQDXFCSPING-UHFFFAOYSA-N 0 2 253.258 1.417 50 0 CCAALN CC(C)c1ccc(S(=O)(=O)Nc2nnn(C)n2)cc1 ZINC000585136697 545102731 /nfs/dbraw/zinc/10/27/31/545102731.db2.gz PUZGLLUIQHIMKN-UHFFFAOYSA-N 0 2 281.341 1.134 50 0 CCAALN O=C(N=c1ccc(C2CC2)n[nH]1)NCC1OCCCO1 ZINC000585081498 839581546 /nfs/dbraw/zinc/58/15/46/839581546.db2.gz AGICSATZOMIODN-UHFFFAOYSA-N 0 2 278.312 0.660 50 0 CCAALN CNC(=O)[C@@H]1CCCC[N@@H+]1Cc1cccc(C(=O)[O-])n1 ZINC000097137458 349630357 /nfs/dbraw/zinc/63/03/57/349630357.db2.gz PCKJTRSERPYHCF-LBPRGKRZSA-N 0 2 277.324 0.880 50 0 CCAALN CNC(=O)[C@@H]1CCCC[N@H+]1Cc1cccc(C(=O)[O-])n1 ZINC000097137458 349630358 /nfs/dbraw/zinc/63/03/58/349630358.db2.gz 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/nfs/dbraw/zinc/91/98/79/348919879.db2.gz NADVYRTZDSEHHS-UHFFFAOYSA-N 0 2 278.699 0.950 50 0 CCAALN O=C(NCc1n[nH]c(=O)[nH]1)[C@H]1CCOc2ccccc21 ZINC000075092741 349020933 /nfs/dbraw/zinc/02/09/33/349020933.db2.gz VGKUTPNGKMVPOR-VIFPVBQESA-N 0 2 274.280 0.281 50 0 CCAALN O=C([O-])[C@H]1CCC[N@@H+]1CC(=O)N1CCO[C@H]2CCCC[C@@H]21 ZINC000408518793 304187171 /nfs/dbraw/zinc/18/71/71/304187171.db2.gz ULPVJRSSXBDZEY-XQQFMLRXSA-N 0 2 296.367 0.705 50 0 CCAALN O=C([O-])[C@H]1CCC[N@H+]1CC(=O)N1CCO[C@H]2CCCC[C@@H]21 ZINC000408518793 304187173 /nfs/dbraw/zinc/18/71/73/304187173.db2.gz ULPVJRSSXBDZEY-XQQFMLRXSA-N 0 2 296.367 0.705 50 0 CCAALN C[C@@H](C(=O)N1CCOCC1)S(=O)(=O)c1ccccn1 ZINC000044946903 184560758 /nfs/dbraw/zinc/56/07/58/184560758.db2.gz DIBCRZUMPZWYSW-JTQLQIEISA-N 0 2 284.337 0.103 50 0 CCAALN O=C([O-])[C@@H]1C=CCN1C(=O)CC1=CSC2=[NH+]CCCN12 ZINC000426598799 389674361 /nfs/dbraw/zinc/67/43/61/389674361.db2.gz CBSUHMIKGRXREY-JTQLQIEISA-N 0 2 293.348 0.878 50 0 CCAALN O=C(Cc1cc(=O)n2nc[nH]c2n1)NCc1ccccc1 ZINC000009134171 170364217 /nfs/dbraw/zinc/36/42/17/170364217.db2.gz STHMZNSERCVAFR-UHFFFAOYSA-N 0 2 283.291 0.689 50 0 CCAALN NC(=O)CSC1=Nc2ccc(F)cc2S(=O)(=O)N1 ZINC000009761952 170385708 /nfs/dbraw/zinc/38/57/08/170385708.db2.gz GQVSBESTERHAMY-UHFFFAOYSA-N 0 2 289.313 0.514 50 0 CCAALN CC(=O)N1CCC[N@@H+]([C@H](C(=O)[O-])c2c(C)noc2C)CC1 ZINC000095387138 278003758 /nfs/dbraw/zinc/00/37/58/278003758.db2.gz QVQWSWWUHYVLOZ-ZDUSSCGKSA-N 0 2 295.339 0.971 50 0 CCAALN CC(=O)N1CCC[N@H+]([C@H](C(=O)[O-])c2c(C)noc2C)CC1 ZINC000095387138 278003760 /nfs/dbraw/zinc/00/37/60/278003760.db2.gz QVQWSWWUHYVLOZ-ZDUSSCGKSA-N 0 2 295.339 0.971 50 0 CCAALN C[NH+]1CCN(S(=O)(=O)c2ccsc2C(=O)[O-])CC1 ZINC000015424063 290053069 /nfs/dbraw/zinc/05/30/69/290053069.db2.gz VUDUOUWCRKLBSX-UHFFFAOYSA-N 0 2 290.366 0.382 50 0 CCAALN Cc1cc(NS(=O)(=O)c2c(C)nn(C)c2C)n(C)n1 ZINC000097002262 185150552 /nfs/dbraw/zinc/15/05/52/185150552.db2.gz MEEBQACAGHMAOF-UHFFFAOYSA-N 0 2 283.357 0.880 50 0 CCAALN CCSc1nn2c(nc(C)c(CCO)c2=O)[nH]1 ZINC000100891308 349659932 /nfs/dbraw/zinc/65/99/32/349659932.db2.gz MLPKPXNYGGLGSD-UHFFFAOYSA-N 0 2 254.315 0.373 50 0 CCAALN Cc1ccc(-c2c[nH]c3nc(=O)[nH]c(=O)c-3n2)cc1 ZINC000001563889 347956515 /nfs/dbraw/zinc/95/65/15/347956515.db2.gz NQSUKELJAXOUCK-UHFFFAOYSA-N 0 2 254.249 0.982 50 0 CCAALN COc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)[O-])cc1C ZINC000001926615 347963761 /nfs/dbraw/zinc/96/37/61/347963761.db2.gz OKDNDLFNKSOVPM-LBPRGKRZSA-N 0 2 292.335 0.779 50 0 CCAALN COc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)[O-])cc1C ZINC000001926615 347963765 /nfs/dbraw/zinc/96/37/65/347963765.db2.gz OKDNDLFNKSOVPM-LBPRGKRZSA-N 0 2 292.335 0.779 50 0 CCAALN CCC[C@H]1C[C@@](C)(C(=O)Cn2[nH]c(=O)ccc2=O)OC1=O ZINC000000181051 347941654 /nfs/dbraw/zinc/94/16/54/347941654.db2.gz OYHXDPMAFYHDNG-XPTSAGLGSA-N 0 2 294.307 0.640 50 0 CCAALN O=[P@]([O-])(C[NH+]1CCOCC1)[C@@H]1CCCC[C@@H]1O ZINC000019730794 348068236 /nfs/dbraw/zinc/06/82/36/348068236.db2.gz 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/nfs/dbraw/zinc/15/36/82/304153682.db2.gz RZFJSOZFWNRWHW-JTQLQIEISA-N 0 2 264.310 0.878 50 0 CCAALN CN(C)C(=O)[C@@H]1CCCN1c1cc[nH+]c(C(=O)[O-])c1 ZINC000629767498 369769197 /nfs/dbraw/zinc/76/91/97/369769197.db2.gz BCWGDNNRJBKKSR-NSHDSACASA-N 0 2 263.297 0.837 50 0 CCAALN O=C(CCn1[nH]c(=O)ccc1=O)Nc1ccccc1 ZINC000007327421 388765018 /nfs/dbraw/zinc/76/50/18/388765018.db2.gz NZVQDNXOLRDOJJ-UHFFFAOYSA-N 0 2 259.265 0.565 50 0 CCAALN O=C([O-])[C@H]1C[N@H+](Cc2ccc3c(c2)CCO3)CCO1 ZINC000086805766 389008262 /nfs/dbraw/zinc/00/82/62/389008262.db2.gz BHURUSOLGMRAES-CYBMUJFWSA-N 0 2 263.293 0.907 50 0 CCAALN O=C([O-])[C@H]1C[N@@H+](Cc2ccc3c(c2)CCO3)CCO1 ZINC000086805766 389008265 /nfs/dbraw/zinc/00/82/65/389008265.db2.gz BHURUSOLGMRAES-CYBMUJFWSA-N 0 2 263.293 0.907 50 0 CCAALN O=C([O-])[C@H]1CCC[N@@H+]1CC(=O)N1CCO[C@@H]2CCCC[C@@H]21 ZINC000238091582 389199957 /nfs/dbraw/zinc/19/99/57/389199957.db2.gz ULPVJRSSXBDZEY-YNEHKIRRSA-N 0 2 296.367 0.705 50 0 CCAALN 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N=C1NC(=O)[C@H](CC(=O)Nc2ccc3c(c2)OCO3)S1 ZINC000013154110 170537701 /nfs/dbraw/zinc/53/77/01/170537701.db2.gz JJZUNHXDLYMTHO-VIFPVBQESA-N 0 2 293.304 0.910 50 0 CCAALN N=C1NC(=O)C(CC(=O)Nc2ccc3c(c2)OCO3)S1 ZINC000013154110 170537702 /nfs/dbraw/zinc/53/77/02/170537702.db2.gz JJZUNHXDLYMTHO-VIFPVBQESA-N 0 2 293.304 0.910 50 0 CCAALN O=C([O-])[C@H]1CCC[N@@H+]1CC(=O)NCc1cccs1 ZINC000035302212 172116190 /nfs/dbraw/zinc/11/61/90/172116190.db2.gz HSXPVZKVFQBWGQ-SNVBAGLBSA-N 0 2 268.338 0.913 50 0 CCAALN O=C([O-])[C@H]1CCC[N@H+]1CC(=O)NCc1cccs1 ZINC000035302212 172116191 /nfs/dbraw/zinc/11/61/91/172116191.db2.gz HSXPVZKVFQBWGQ-SNVBAGLBSA-N 0 2 268.338 0.913 50 0 CCAALN CNC(=O)NCCn1c(C)[nH+]c2cc(C(=O)[O-])ccc21 ZINC000045796147 175383946 /nfs/dbraw/zinc/38/39/46/175383946.db2.gz YKBZNZUAVXZYNP-UHFFFAOYSA-N 0 2 276.296 0.972 50 0 CCAALN CC(C)[C@H](NC(=O)C1(Cn2cc[nH+]c2)CC1)C(=O)[O-] ZINC000534581245 328311847 /nfs/dbraw/zinc/31/18/47/328311847.db2.gz FIQNNCQDKKDNCJ-JTQLQIEISA-N 0 2 265.313 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260.297 0.814 50 0 CCAALN Cc1ccc(S(=O)(=O)NC(=O)[C@H]2C[C@H]2C)cn1 ZINC000195580332 351920355 /nfs/dbraw/zinc/92/03/55/351920355.db2.gz LDEVMYCEDGRDBU-XCBNKYQSSA-N 0 2 254.311 0.851 50 0 CCAALN O=C([O-])[C@@H]1[C@@H](C(=O)NCCCn2cc[nH+]c2)[C@H]2C=C[C@@H]1O2 ZINC000036155301 388840983 /nfs/dbraw/zinc/84/09/83/388840983.db2.gz TZCJKWYHHDLAQP-RHYQMDGZSA-N 0 2 291.307 0.044 50 0 CCAALN Cc1nc2ccccc2n1CC(=O)NCc1n[nH]c(=O)[nH]1 ZINC000359281663 389170712 /nfs/dbraw/zinc/17/07/12/389170712.db2.gz WJXWBSBWKDTMMN-UHFFFAOYSA-N 0 2 286.295 0.485 50 0 CCAALN CC(N[C@H](C)c1ccccc1)=C1C(=O)NC(=O)NC1=O ZINC000101034908 280824400 /nfs/dbraw/zinc/82/44/00/280824400.db2.gz SZXCPAFMPIIZQF-MRVPVSSYSA-N 0 2 273.292 0.977 50 0 CCAALN Cc1n[nH]c(CCC(=O)NCc2n[nH]c(=O)[nH]2)c1C ZINC000828032528 821723493 /nfs/dbraw/zinc/72/34/93/821723493.db2.gz ZXYQWJPWSBOHBB-UHFFFAOYSA-N 0 2 264.289 0.099 50 0 CCAALN CC(=O)c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O ZINC000100316154 349657247 /nfs/dbraw/zinc/65/72/47/349657247.db2.gz 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/nfs/dbraw/zinc/05/00/64/348050064.db2.gz JLYLBCOVSJFAAE-UHFFFAOYSA-N 0 2 299.334 0.500 50 0 CCAALN CONC(=O)CNC(=O)c1cccc(Br)c1 ZINC000032902783 348141004 /nfs/dbraw/zinc/14/10/04/348141004.db2.gz MHJYQNBIDXVERL-UHFFFAOYSA-N 0 2 287.113 0.857 50 0 CCAALN Cc1noc(C)c1S(=O)(=O)Nc1cnc(N(C)C)nc1 ZINC000075162087 349026020 /nfs/dbraw/zinc/02/60/20/349026020.db2.gz YWRWOBPWYWGVCV-UHFFFAOYSA-N 0 2 297.340 0.948 50 0 CCAALN COc1cccc([C@@H](C)CC(=O)NCc2n[nH]c(=O)[nH]2)c1 ZINC000084633634 349323376 /nfs/dbraw/zinc/32/33/76/349323376.db2.gz UWQBRWJEZBAJIG-VIFPVBQESA-N 0 2 290.323 0.917 50 0 CCAALN COc1ccc(NS(=O)(=O)c2cn(C)cn2)cn1 ZINC000355266602 356623159 /nfs/dbraw/zinc/62/31/59/356623159.db2.gz JZDPSZFFIOYQMS-UHFFFAOYSA-N 0 2 268.298 0.625 50 0 CCAALN CCc1n[nH]c(C(=O)NCCc2nc(N)cc(=O)[nH]2)c1C ZINC000584894395 359234153 /nfs/dbraw/zinc/23/41/53/359234153.db2.gz VAYQEAFVHAZDLN-UHFFFAOYSA-N 0 2 290.327 0.331 50 0 CCAALN C[C@@H]1CCC[C@@H](NC(=O)C[N@H+](C)CC(=O)[O-])[C@@H]1C ZINC000035304432 388836437 /nfs/dbraw/zinc/83/64/37/388836437.db2.gz FFQVLHBGPHQSML-GMTAPVOTSA-N 0 2 256.346 0.944 50 0 CCAALN C[C@@H]1CCC[C@@H](NC(=O)C[N@@H+](C)CC(=O)[O-])[C@@H]1C ZINC000035304432 388836441 /nfs/dbraw/zinc/83/64/41/388836441.db2.gz FFQVLHBGPHQSML-GMTAPVOTSA-N 0 2 256.346 0.944 50 0 CCAALN CC[C@@]1(C)C(=O)NCC[N@H+]1Cc1c[nH]nc1C(=O)[O-] ZINC000071763994 388958772 /nfs/dbraw/zinc/95/87/72/388958772.db2.gz YRDNJMUVGDWLAC-LBPRGKRZSA-N 0 2 266.301 0.208 50 0 CCAALN CC[C@@]1(C)C(=O)NCC[N@@H+]1Cc1c[nH]nc1C(=O)[O-] ZINC000071763994 388958775 /nfs/dbraw/zinc/95/87/75/388958775.db2.gz YRDNJMUVGDWLAC-LBPRGKRZSA-N 0 2 266.301 0.208 50 0 CCAALN CCNC(=O)c1cccc(NC(=O)c2nn[nH]n2)c1 ZINC000095041846 389041142 /nfs/dbraw/zinc/04/11/42/389041142.db2.gz DWXOBPMJEXLATK-UHFFFAOYSA-N 0 2 260.257 0.202 50 0 CCAALN CN(CCn1cc[nH+]c1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1 ZINC000426490611 389669027 /nfs/dbraw/zinc/66/90/27/389669027.db2.gz SDZYCLJKVKXZIE-WDEREUQCSA-N 0 2 265.313 0.842 50 0 CCAALN COc1ccccc1-c1nc(S(C)(=O)=O)n[nH]1 ZINC000004770280 170014189 /nfs/dbraw/zinc/01/41/89/170014189.db2.gz SWWNOBOBRXNIEB-UHFFFAOYSA-N 0 2 253.283 0.884 50 0 CCAALN Cc1csc(NCCNc2nc(C)ns2)n1 ZINC000328599164 411758739 /nfs/dbraw/zinc/75/87/39/411758739.db2.gz QCULDISWGDVCTE-UHFFFAOYSA-N 0 2 255.372 1.557 50 0 CCAALN CC1(C)[C@H](C(=O)[O-])[C@H]1C(=O)NCCCn1cc[nH+]c1 ZINC000071280592 176108922 /nfs/dbraw/zinc/10/89/22/176108922.db2.gz CHHZZPYZUITKGY-UWVGGRQHSA-N 0 2 265.313 0.746 50 0 CCAALN Nc1n[nH]c(SCc2nc(=O)c3sccc3[nH]2)n1 ZINC000004959653 326813521 /nfs/dbraw/zinc/81/35/21/326813521.db2.gz QOIMIPQOHKPNLF-UHFFFAOYSA-N 0 2 280.338 0.977 50 0 CCAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(C[C@@H](C)O)c2=O ZINC000100453177 534249665 /nfs/dbraw/zinc/24/96/65/534249665.db2.gz WTJCSDSWLFOSNS-SSDOTTSWSA-N 0 2 294.332 0.853 50 0 CCAALN O=C(NCc1n[nH]c(=O)[nH]1)c1ccc(-c2cc[nH]n2)cc1 ZINC000828161124 821734199 /nfs/dbraw/zinc/73/41/99/821734199.db2.gz FMCNPLRVHAOUPZ-UHFFFAOYSA-N 0 2 284.279 0.830 50 0 CCAALN O=C(CCc1cc(=O)[nH]o1)N1CC[C@]2(C1)CCCNC2=O ZINC000091468325 349463667 /nfs/dbraw/zinc/46/36/67/349463667.db2.gz GULXXCCZCXZKSQ-AWEZNQCLSA-N 0 2 293.323 0.442 50 0 CCAALN Cn1cc(S(=O)(=O)Nc2cccc(F)n2)cc1C(N)=O ZINC000097379347 349639721 /nfs/dbraw/zinc/63/97/21/349639721.db2.gz ARQNRBJRLUHEMK-UHFFFAOYSA-N 0 2 298.299 0.459 50 0 CCAALN CCOC(=O)C1=C2C(=O)N(C3CCCCC3)C(=O)[C@H]2NN1 ZINC000100875428 349660149 /nfs/dbraw/zinc/66/01/49/349660149.db2.gz XIRJJCXWVDGAGY-ZJUUUORDSA-N 0 2 293.323 0.195 50 0 CCAALN Nc1nnc(SCc2cc(=O)n3nc[nH]c3n2)s1 ZINC000100069621 349655254 /nfs/dbraw/zinc/65/52/54/349655254.db2.gz KUCRJXNQUMNWAM-UHFFFAOYSA-N 0 2 281.326 0.144 50 0 CCAALN O=C1CCCN1C[C@H](O)C[N@H+]1CCC[C@H](c2ccn[nH]2)C1 ZINC000107321261 349737157 /nfs/dbraw/zinc/73/71/57/349737157.db2.gz UNIJUVZWDRBBKV-QWHCGFSZSA-N 0 2 292.383 0.572 50 0 CCAALN CCN(CC)S(=O)(=O)c1ccc2nnn(O)c2c1 ZINC000003361022 347982141 /nfs/dbraw/zinc/98/21/41/347982141.db2.gz NCQKZZDOZJRYFM-UHFFFAOYSA-N 0 2 270.314 0.699 50 0 CCAALN O=[P@]([O-])(C[NH+]1CCOCC1)[C@@H]1CCCC[C@H]1O ZINC000019730792 348068203 /nfs/dbraw/zinc/06/82/03/348068203.db2.gz GQOFMOILUKYYEW-GHMZBOCLSA-N 0 2 263.274 0.850 50 0 CCAALN O=[P@@]([O-])(C[NH+]1CCOCC1)[C@@H]1CCCC[C@H]1O ZINC000019730792 348068207 /nfs/dbraw/zinc/06/82/07/348068207.db2.gz GQOFMOILUKYYEW-GHMZBOCLSA-N 0 2 263.274 0.850 50 0 CCAALN Cn1c[nH+]cc1C[C@@H](NC(=O)OC(C)(C)C)C(=O)[O-] ZINC000036208751 348161130 /nfs/dbraw/zinc/16/11/30/348161130.db2.gz BGZFLUIZBZNCTI-SECBINFHSA-N 0 2 269.301 0.941 50 0 CCAALN C[C@@H](O)c1cccc(N2CCC(O)(C(=O)[O-])CC2)[nH+]1 ZINC000071775858 348910964 /nfs/dbraw/zinc/91/09/64/348910964.db2.gz VNLKHZKTJPAOPC-SECBINFHSA-N 0 2 266.297 0.551 50 0 CCAALN O=C([O-])[C@@H]1C[S@](=O)C[C@@H](c2cccc(F)c2)[NH2+]1 ZINC000226824947 352034429 /nfs/dbraw/zinc/03/44/29/352034429.db2.gz FIVVTYBRRDQOSI-FJHFEUQMSA-N 0 2 257.286 0.672 50 0 CCAALN O=C([O-])c1sccc1NC(=O)CC[NH+]1CC(O)C1 ZINC000244633667 352310524 /nfs/dbraw/zinc/31/05/24/352310524.db2.gz GHGTZKAITYULEC-UHFFFAOYSA-N 0 2 270.310 0.451 50 0 CCAALN O=C(NCc1n[nH]c(=O)[nH]1)[C@H]1CCc2ccccc21 ZINC000336314086 213157145 /nfs/dbraw/zinc/15/71/45/213157145.db2.gz HSLDZDJSEGZXFO-JTQLQIEISA-N 0 2 258.281 0.857 50 0 CCAALN Cc1c[nH]c(C[N@@H+]2C[C@H](O)C[C@H]2C(=O)[O-])c(C)c1=O ZINC000584885045 359223229 /nfs/dbraw/zinc/22/32/29/359223229.db2.gz ARPRBLCMLSKACK-KOLCDFICSA-N 0 2 266.297 0.012 50 0 CCAALN Cc1c[nH]c(C[N@H+]2C[C@H](O)C[C@H]2C(=O)[O-])c(C)c1=O ZINC000584885045 359223234 /nfs/dbraw/zinc/22/32/34/359223234.db2.gz ARPRBLCMLSKACK-KOLCDFICSA-N 0 2 266.297 0.012 50 0 CCAALN C[C@H](Cn1cncn1)NC(=O)Cn1nc2ccccc2n1 ZINC000219834395 189721245 /nfs/dbraw/zinc/72/12/45/189721245.db2.gz FAZSMAVOXCIODV-SNVBAGLBSA-N 0 2 285.311 0.228 50 0 CCAALN O=C(Cc1ccccc1Cl)NCc1n[nH]c(=O)[nH]1 ZINC000078995229 388992555 /nfs/dbraw/zinc/99/25/55/388992555.db2.gz XKSRYVBIFYGDKM-UHFFFAOYSA-N 0 2 266.688 0.610 50 0 CCAALN Cc1nsc(N2CC[NH+]([C@H](C)C(=O)[O-])CC2)n1 ZINC000087632116 389011467 /nfs/dbraw/zinc/01/14/67/389011467.db2.gz MALWZRCLKLNBIS-SSDOTTSWSA-N 0 2 256.331 0.442 50 0 CCAALN CC[C@@H]1C(=O)N(C)CC[N@H+]1Cc1cnn(CCC(=O)[O-])c1 ZINC000097272462 389067262 /nfs/dbraw/zinc/06/72/62/389067262.db2.gz UMXQFYGUMUWQLB-GFCCVEGCSA-N 0 2 294.355 0.410 50 0 CCAALN CC[C@@H]1C(=O)N(C)CC[N@@H+]1Cc1cnn(CCC(=O)[O-])c1 ZINC000097272462 389067264 /nfs/dbraw/zinc/06/72/64/389067264.db2.gz UMXQFYGUMUWQLB-GFCCVEGCSA-N 0 2 294.355 0.410 50 0 CCAALN O=C([O-])[C@@H]1CC[C@H](C(=O)NCCc2[nH]cc[nH+]2)C1 ZINC000236450099 389168594 /nfs/dbraw/zinc/16/85/94/389168594.db2.gz ANWJYSPBPIOANW-DTWKUNHWSA-N 0 2 251.286 0.569 50 0 CCAALN O=C([O-])[C@@H]1CCCN1C(=O)c1ccnc(-n2cc[nH+]c2)c1 ZINC000262688152 389293616 /nfs/dbraw/zinc/29/36/16/389293616.db2.gz FENPAGGGXLRMJW-NSHDSACASA-N 0 2 286.291 0.957 50 0 CCAALN Cn1nc(C(=O)NC2=NCCS2)c2ccccc2c1=O ZINC000003307304 169877146 /nfs/dbraw/zinc/87/71/46/169877146.db2.gz XGNAAMQEAYIJSR-UHFFFAOYSA-N 0 2 288.332 0.766 50 0 CCAALN Nc1n[nH]c(S(=O)(=O)CCc2ccccc2)n1 ZINC000008015695 170313482 /nfs/dbraw/zinc/31/34/82/170313482.db2.gz QSULSVGCMRYJAD-UHFFFAOYSA-N 0 2 252.299 0.403 50 0 CCAALN COC(=O)[C@]1(C)C[C@@H](C(=O)[O-])[C@H](c2cccnc2)[NH2+]1 ZINC000008730243 170350524 /nfs/dbraw/zinc/35/05/24/170350524.db2.gz YQZASYRAFUKXSG-NRUUGDAUSA-N 0 2 264.281 0.749 50 0 CCAALN C[C@H](c1n[nH]c(=O)[nH]1)N1CC2(CC[NH2+]CC2)CCC1=O ZINC000092066879 544528780 /nfs/dbraw/zinc/52/87/80/544528780.db2.gz PARUQGMDILRZQT-SECBINFHSA-N 0 2 279.344 0.151 50 0 CCAALN Cc1[nH+]c[nH]c1CSCCNC(=O)CCC(=O)[O-] ZINC000534654255 328338850 /nfs/dbraw/zinc/33/88/50/328338850.db2.gz AYTSVYYLGDXNMH-UHFFFAOYSA-N 0 2 271.342 0.932 50 0 CCAALN Cc1[nH]c[nH+]c1CSCCNC(=O)CCC(=O)[O-] ZINC000534654255 328338851 /nfs/dbraw/zinc/33/88/51/328338851.db2.gz AYTSVYYLGDXNMH-UHFFFAOYSA-N 0 2 271.342 0.932 50 0 CCAALN CC(C)n1cc[nH+]c1CN[C@H](C)C[N@H+](C)CCO ZINC000534671688 328347703 /nfs/dbraw/zinc/34/77/03/328347703.db2.gz YRAUUHOAQNQHPN-GFCCVEGCSA-N 0 2 254.378 0.866 50 0 CCAALN O=c1[n-]c(C[NH2+]Cc2cnc(-c3ccccn3)nc2)n[nH]1 ZINC000952869073 841573947 /nfs/dbraw/zinc/57/39/47/841573947.db2.gz VWKSHHOJQMDIHA-UHFFFAOYSA-N 0 2 283.295 0.652 50 0 CCAALN Cn1cc(C(=O)NCCCc2n[nH]c(=O)[nH]2)c2ccccc21 ZINC000095940373 185036736 /nfs/dbraw/zinc/03/67/36/185036736.db2.gz JMVDMVRCTWINEK-UHFFFAOYSA-N 0 2 299.334 0.952 50 0 CCAALN Cc1cc(C)n(C2C[NH+](Cc3c[nH]nc3C(=O)[O-])C2)n1 ZINC000097553237 349643572 /nfs/dbraw/zinc/64/35/72/349643572.db2.gz AOBYDFNJKKMXMQ-UHFFFAOYSA-N 0 2 275.312 0.978 50 0 CCAALN CCC(NCCc1ccccc1)=C1C(=O)NC(=O)NC1=O ZINC000100615095 349658515 /nfs/dbraw/zinc/65/85/15/349658515.db2.gz PUMXDKQRJGQKLF-UHFFFAOYSA-N 0 2 287.319 0.849 50 0 CCAALN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)N1C(=O)c2ccccc2C1=O ZINC000000129993 347940122 /nfs/dbraw/zinc/94/01/22/347940122.db2.gz CTUUVOUXZNQMSU-NSHDSACASA-N 0 2 285.259 0.702 50 0 in-vitro CCAALN COc1ccc(-n2c(O)cc(=O)[nH]c2=O)c(OC)c1 ZINC000006667458 348005674 /nfs/dbraw/zinc/00/56/74/348005674.db2.gz XOCUTHHHHWKXLI-UHFFFAOYSA-N 0 2 264.237 0.677 50 0 CCAALN CCNC(=O)CSc1nn(-c2ccccc2)c(=O)[nH]1 ZINC000032871485 348140452 /nfs/dbraw/zinc/14/04/52/348140452.db2.gz CWPKEJIIROONGB-UHFFFAOYSA-N 0 2 278.337 0.789 50 0 CCAALN Cc1nnc(NN=Cc2ccc(O)c(O)c2)[nH]c1=O ZINC000254407792 352538257 /nfs/dbraw/zinc/53/82/57/352538257.db2.gz SUOHMGFDQRWFJR-UHFFFAOYSA-N 0 2 261.241 0.743 50 0 CCAALN CCOc1ccccc1-n1c(Cc2nn[nH]n2)n[nH]c1=O ZINC000065506954 348719869 /nfs/dbraw/zinc/71/98/69/348719869.db2.gz KHXNYWPAPDYLIW-UHFFFAOYSA-N 0 2 287.283 0.063 50 0 CCAALN CN1C(=O)C[C@H](C(=O)[O-])C12CC[NH+](Cc1cnc[nH]1)CC2 ZINC000091859767 180275096 /nfs/dbraw/zinc/27/50/96/180275096.db2.gz BDUAMUAOIGKCPE-LLVKDONJSA-N 0 2 292.339 0.307 50 0 CCAALN O=c1[nH]nc([C@H]2CCCN(c3nccn4cnnc34)C2)o1 ZINC000285516471 353559785 /nfs/dbraw/zinc/55/97/85/353559785.db2.gz GIVSMCZDYWBUGR-QMMMGPOBSA-N 0 2 287.283 0.185 50 0 CCAALN Cc1cc(=NC(=O)N2CC[C@@H]3CC[C@@H](O)[C@@H]32)[nH]nc1C ZINC000626385154 368533176 /nfs/dbraw/zinc/53/31/76/368533176.db2.gz XSVAHUGJHNTBSX-DMDPSCGWSA-N 0 2 276.340 0.892 50 0 CCAALN C[C@H]1C[C@@H](Cn2cnc3c2c(=O)n(C)c(=O)n3C)CCO1 ZINC000331933006 204309017 /nfs/dbraw/zinc/30/90/17/204309017.db2.gz DXGRGGJMJLIDDC-UWVGGRQHSA-N 0 2 292.339 0.249 50 0 CCAALN C[C@H]1C[C@H](Cn2cnc3c2c(=O)n(C)c(=O)n3C)CCO1 ZINC000331933009 204310087 /nfs/dbraw/zinc/31/00/87/204310087.db2.gz DXGRGGJMJLIDDC-VHSXEESVSA-N 0 2 292.339 0.249 50 0 CCAALN CO[C@H](C)c1nsc(NCCc2nnc(C)n2C)n1 ZINC000576685255 335234236 /nfs/dbraw/zinc/23/42/36/335234236.db2.gz GEONEMQUDVEWKI-SSDOTTSWSA-N 0 2 282.373 0.759 50 0 CCAALN CCOC(=O)[C@@H]1CCCN(c2nnc(C)c(=O)[nH]2)C1 ZINC000011905870 388776921 /nfs/dbraw/zinc/77/69/21/388776921.db2.gz NYHWGRBRUPRYOR-SECBINFHSA-N 0 2 266.301 0.253 50 0 CCAALN Nc1ccccc1C(=O)CCc1c(O)[nH]c(=O)[nH]c1=O ZINC000005571904 170114919 /nfs/dbraw/zinc/11/49/19/170114919.db2.gz IYYPYCIQOQWXBC-UHFFFAOYSA-N 0 2 275.264 0.214 50 0 CCAALN COc1ccccc1-n1c(O)c(C(C)=O)c(=O)[nH]c1=O ZINC000009190174 170365796 /nfs/dbraw/zinc/36/57/96/170365796.db2.gz COBIMIFGCDRPGY-UHFFFAOYSA-N 0 2 276.248 0.443 50 0 CCAALN O=c1[nH]nc(CCNc2ccc(Br)cn2)[nH]1 ZINC000084425392 544491670 /nfs/dbraw/zinc/49/16/70/544491670.db2.gz PCCCHQVSPXWTIQ-UHFFFAOYSA-N 0 2 284.117 0.910 50 0 CCAALN CNC(C)=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000006021322 536304620 /nfs/dbraw/zinc/30/46/20/536304620.db2.gz PDRBWQSSICHTPD-NTMALXAHSA-N 0 2 259.265 0.763 50 0 CCAALN Cc1cnc(C)c(N2CCc3c([nH]n(CCO)c3=O)C2)n1 ZINC000065462520 822344910 /nfs/dbraw/zinc/34/49/10/822344910.db2.gz JKSZXSHFJAXFCE-UHFFFAOYSA-N 0 2 289.339 0.138 50 0 CCAALN O=C(NCc1n[nH]c(=O)[nH]1)c1cc(F)cc2cccnc21 ZINC000095981796 185053587 /nfs/dbraw/zinc/05/35/87/185053587.db2.gz ZVAOZOQIEPZBCF-UHFFFAOYSA-N 0 2 287.254 0.715 50 0 CCAALN Cc1ccccc1S(=O)(=O)n1nc(O)cc1N ZINC000253428116 352535955 /nfs/dbraw/zinc/53/59/55/352535955.db2.gz OWQVTDUWXFEEMW-UHFFFAOYSA-N 0 2 253.283 0.716 50 0 CCAALN O=C(Nn1c(=O)[nH]c2ccccc2c1=O)c1ccco1 ZINC000000467691 347948164 /nfs/dbraw/zinc/94/81/64/347948164.db2.gz WNUPQTSINSNMPF-UHFFFAOYSA-N 0 2 271.232 0.667 50 0 CCAALN CCOC(=O)c1sc(NS(C)(=O)=O)nc1C ZINC000004411675 347994283 /nfs/dbraw/zinc/99/42/83/347994283.db2.gz GOSNIJDJHSGMRZ-UHFFFAOYSA-N 0 2 264.328 1.000 50 0 CCAALN C[C@H](O)c1cccc(N2CCC(O)(C(=O)[O-])CC2)[nH+]1 ZINC000071775857 348911270 /nfs/dbraw/zinc/91/12/70/348911270.db2.gz VNLKHZKTJPAOPC-VIFPVBQESA-N 0 2 266.297 0.551 50 0 CCAALN Cn1nnc(NS(=O)(=O)c2ccc(F)cc2)n1 ZINC000127180827 350163359 /nfs/dbraw/zinc/16/33/59/350163359.db2.gz APLOZRHDXQSBCY-UHFFFAOYSA-N 0 2 257.250 0.150 50 0 CCAALN Cc1cc(-c2noc(CNC(=O)c3cnccn3)n2)no1 ZINC000225812672 189765104 /nfs/dbraw/zinc/76/51/04/189765104.db2.gz OCPCJMDWPUSKCD-UHFFFAOYSA-N 0 2 286.251 0.753 50 0 CCAALN COc1ccc(CNC(C)=C2C(=O)NC(=O)NC2=O)cc1 ZINC000023624211 388805340 /nfs/dbraw/zinc/80/53/40/388805340.db2.gz LSKAFOPDVWTZSS-UHFFFAOYSA-N 0 2 289.291 0.425 50 0 CCAALN O=C([O-])CNC(=O)C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000032056485 388832312 /nfs/dbraw/zinc/83/23/12/388832312.db2.gz AQHUQUIDKLLHMG-UHFFFAOYSA-N 0 2 295.314 0.149 50 0 CCAALN C[C@@H]1CCC[C@@H](NC(=O)Cn2[nH]c(=O)ccc2=O)[C@@H]1C ZINC000065547288 388943793 /nfs/dbraw/zinc/94/37/93/388943793.db2.gz PQWPDQWFFSWUMH-GMTAPVOTSA-N 0 2 279.340 0.478 50 0 CCAALN O=C(Cc1n[nH]c(=O)[nH]1)NCCc1cn2ccsc2n1 ZINC000426661362 389676398 /nfs/dbraw/zinc/67/63/98/389676398.db2.gz QVRAFEVKEDZVJJ-UHFFFAOYSA-N 0 2 292.324 0.121 50 0 CCAALN CC1(C)CNC(=O)[C@@H]1NC(=O)N=c1ccc(C2CC2)n[nH]1 ZINC000585120176 390357647 /nfs/dbraw/zinc/35/76/47/390357647.db2.gz YILCLPWFCWZPAQ-NSHDSACASA-N 0 2 289.339 0.422 50 0 CCAALN O=C([O-])CCCc1cn(CC[NH+]2CCOCC2)nn1 ZINC000725269351 545886956 /nfs/dbraw/zinc/88/69/56/545886956.db2.gz SHNAKMJXJLTCCG-UHFFFAOYSA-N 0 2 268.317 0.018 50 0 CCAALN CONC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000025825612 293372008 /nfs/dbraw/zinc/37/20/08/293372008.db2.gz GYKYNTMQZQKESB-UHFFFAOYSA-N 0 2 266.341 0.997 50 0 CCAALN [NH2+]=C1c2ccccc2CN1c1c(=O)[nH]c(=O)[nH]c1C(=O)[O-] ZINC000010024746 303232868 /nfs/dbraw/zinc/23/28/68/303232868.db2.gz OZWJDRUMMDACIT-UHFFFAOYSA-N 0 2 286.247 0.107 50 0 CCAALN Cc1[nH+]c(CN2CCN(CC(=O)[O-])C(=O)[C@@H]2C)n(C)c1C ZINC000534667443 328345735 /nfs/dbraw/zinc/34/57/35/328345735.db2.gz OOQFMKYRGRGXPL-NSHDSACASA-N 0 2 294.355 0.154 50 0 CCAALN CCCOCC[NH+]1CCN(C(=O)[C@@H]2CCC[N@H+]2C)CC1 ZINC000952977242 614937085 /nfs/dbraw/zinc/93/70/85/614937085.db2.gz PPAGDMXVIUNOER-AWEZNQCLSA-N 0 2 283.416 0.651 50 0 CCAALN C[C@H](Nc1nnc(C2CCC2)o1)c1n[nH]c(=O)[nH]1 ZINC000095359931 623261662 /nfs/dbraw/zinc/26/16/62/623261662.db2.gz JGCNRQHWBHGKBR-YFKPBYRVSA-N 0 2 250.262 0.922 50 0 CCAALN CC[C@H](OC1CCCCC1)C(=O)NCCc1n[nH]c(=O)[nH]1 ZINC000095415543 349609302 /nfs/dbraw/zinc/60/93/02/349609302.db2.gz VYDHDVOVDNMVPD-NSHDSACASA-N 0 2 296.371 0.885 50 0 CCAALN Cn1c(O)c(C(=O)C[C@H]2C=CCC2)c(=O)n(C)c1=O ZINC000103483271 185843227 /nfs/dbraw/zinc/84/32/27/185843227.db2.gz OJSFPZZKOLHTKC-QMMMGPOBSA-N 0 2 264.281 0.578 50 0 CCAALN C[C@@H](CN(C)c1cc(N2CCOCC2)nc[nH+]1)C(=O)[O-] ZINC000263562841 137068610 /nfs/dbraw/zinc/06/86/10/137068610.db2.gz SYWORIJBZJZZJX-JTQLQIEISA-N 0 2 280.328 0.470 50 0 CCAALN C[C@@H](CN(C)c1cc(N2CCOCC2)[nH+]cn1)C(=O)[O-] ZINC000263562841 137068611 /nfs/dbraw/zinc/06/86/11/137068611.db2.gz SYWORIJBZJZZJX-JTQLQIEISA-N 0 2 280.328 0.470 50 0 CCAALN COC(=O)n1[nH]c2c(c1=O)[C@](O)(c1ccccc1)CN2 ZINC000003469663 347983420 /nfs/dbraw/zinc/98/34/20/347983420.db2.gz DHGSCKNFDQJEAM-TVQRCGJNSA-N 0 2 275.264 0.016 50 0 CCAALN c1cc(N2CCOCC2)ccc1CN=Nc1nn[nH]n1 ZINC000015938678 348043392 /nfs/dbraw/zinc/04/33/92/348043392.db2.gz GOGNLAVBTYAGTM-UHFFFAOYSA-N 0 2 273.300 0.482 50 0 CCAALN C(=[NH+]Nc1nnn[n-]1)c1ccc(N2CCOCC2)cc1 ZINC000015938678 348043398 /nfs/dbraw/zinc/04/33/98/348043398.db2.gz GOGNLAVBTYAGTM-UHFFFAOYSA-N 0 2 273.300 0.482 50 0 CCAALN Cc1nn(C[C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)c(C)c1C ZINC000034926137 348151962 /nfs/dbraw/zinc/15/19/62/348151962.db2.gz UAUAVBQOKJUJJL-NXEZZACHSA-N 0 2 255.343 0.924 50 0 CCAALN Cc1ccc(S(=O)(=O)NC(=O)[C@@H]2C[C@@H]2C)cn1 ZINC000195580324 351920349 /nfs/dbraw/zinc/92/03/49/351920349.db2.gz LDEVMYCEDGRDBU-OIBJUYFYSA-N 0 2 254.311 0.851 50 0 CCAALN COc1ccc(C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)[O-])cc1 ZINC000036092295 388838631 /nfs/dbraw/zinc/83/86/31/388838631.db2.gz LMLSSYWZBJKKEA-LBPRGKRZSA-N 0 2 289.291 0.844 50 0 biogenic,in-vitro CCAALN COc1ccc(C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)[O-])cc1 ZINC000036092295 388838635 /nfs/dbraw/zinc/83/86/35/388838635.db2.gz LMLSSYWZBJKKEA-LBPRGKRZSA-N 0 2 289.291 0.844 50 0 biogenic,in-vitro CCAALN C[C@@H](C(=O)[O-])[N@H+](C)CC(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000054070463 388929278 /nfs/dbraw/zinc/92/92/78/388929278.db2.gz AHFRKCSVWPUHOA-BBBLOLIVSA-N 0 2 258.318 0.027 50 0 CCAALN C[C@@H](C(=O)[O-])[N@@H+](C)CC(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000054070463 388929281 /nfs/dbraw/zinc/92/92/81/388929281.db2.gz AHFRKCSVWPUHOA-BBBLOLIVSA-N 0 2 258.318 0.027 50 0 CCAALN O=C(Cc1n[nH]c(=O)[nH]1)N[C@@H]1CCc2ccccc21 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