smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCNS(=O)(=O)c1cc(C(=O)[O-])ccc1N[C@@H](C)COC ZINC000217422115 241249455 /nfs/dbraw/zinc/24/94/55/241249455.db2.gz JJWUEXURHCCLIP-NSHDSACASA-N -1 0 344.433 1.910 40 0 EDABRM CCC(=O)Nc1nnc(S(=O)(=O)[N-][C@H](C)c2ccccc2)s1 ZINC000225885001 242069336 /nfs/dbraw/zinc/06/93/36/242069336.db2.gz ADOJUCDPWXFANR-SECBINFHSA-N -1 0 340.430 1.926 40 0 EDABRM CCC(=O)N1CCN(c2ccc(N3C[C@@H](C(=O)[O-])CC3=O)cc2)CC1 ZINC000072228519 441207428 /nfs/dbraw/zinc/20/74/28/441207428.db2.gz LKBUYIKDCNUIEZ-ZDUSSCGKSA-N -1 0 345.399 1.183 40 0 EDABRM NC(=O)[C@@H]1CN(Cc2ccc(-c3ccccc3C(=O)[O-])cc2)CCO1 ZINC000257334365 443151806 /nfs/dbraw/zinc/15/18/06/443151806.db2.gz YFPHEHHYSPGMQH-KRWDZBQOSA-N -1 0 340.379 1.738 40 0 EDABRM O=C([O-])CNc1nc(NC[C@H]2CCCO2)cc(-c2ccccc2)n1 ZINC000329033706 444452929 /nfs/dbraw/zinc/45/29/29/444452929.db2.gz QUUQYHZNQYPWNM-CYBMUJFWSA-N -1 0 328.372 1.075 40 0 EDABRM COC(=O)C(=Cc1ccc(OCC(=O)[O-])c(Cl)c1)C(=O)OC ZINC000409043735 447682184 /nfs/dbraw/zinc/68/21/84/447682184.db2.gz AFDMALVPXKDBRQ-UHFFFAOYSA-N -1 0 328.704 1.533 40 0 EDABRM O=C([O-])[C@@H]1C[C@@H](O)[C@@H](Nc2cc(-c3ccccc3)nc3ncnn32)C1 ZINC000662895826 453591810 /nfs/dbraw/zinc/59/18/10/453591810.db2.gz HKIXHLCQCYZPHR-FPMFFAJLSA-N -1 0 339.355 1.427 40 0 EDABRM CC(C)C(=O)Nc1nnc(S(=O)(=O)[N-]CC2CCCCC2)s1 ZINC000225205965 485814259 /nfs/dbraw/zinc/81/42/59/485814259.db2.gz TVTMZDUNVQLSCG-UHFFFAOYSA-N -1 0 346.478 1.991 40 0 EDABRM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1coc(C(N)=O)c1 ZINC000006772026 201697244 /nfs/dbraw/zinc/69/72/44/201697244.db2.gz MFLHPGDDFAFIOF-UHFFFAOYSA-N -1 0 330.749 1.841 40 0 EDABRM O=C([O-])C1=C[C@H](c2ccccc2)c2c(=O)[nH]c(N3CCCC3)nc2N1 ZINC000102277086 304036100 /nfs/dbraw/zinc/03/61/00/304036100.db2.gz KWAXHKYOKWSHOS-GFCCVEGCSA-N -1 0 338.367 1.896 40 0 EDABRM CC(=O)Nc1nnc(S(=O)(=O)[N-]CCc2ccccc2)s1 ZINC000036182636 202318183 /nfs/dbraw/zinc/31/81/83/202318183.db2.gz UKELWIXIUKLZKI-UHFFFAOYSA-N -1 0 326.403 1.018 40 0 EDABRM COc1ccccc1N1CCN(Cc2ncc(C(=O)[O-])c(C)n2)CC1 ZINC000217345667 241244919 /nfs/dbraw/zinc/24/49/19/241244919.db2.gz HSIWSBDQHQGASP-UHFFFAOYSA-N -1 0 342.399 1.814 40 0 EDABRM CCCCCNc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCOC ZINC000217466954 241252525 /nfs/dbraw/zinc/25/25/25/241252525.db2.gz PKMPXYIVATXZIR-UHFFFAOYSA-N -1 0 344.433 1.912 40 0 EDABRM CCOc1ccc(NC(=O)Cn2nc(C)cc(C(=O)[O-])c2=O)cc1 ZINC000225961679 242081446 /nfs/dbraw/zinc/08/14/46/242081446.db2.gz CUFMBEIYJJFRNA-UHFFFAOYSA-N -1 0 331.328 1.287 40 0 EDABRM CS(=O)(=O)N1CCC[C@H]1c1cncc(-c2cccc(C(=O)[O-])c2)n1 ZINC000257232724 244219172 /nfs/dbraw/zinc/21/91/72/244219172.db2.gz GMCJDPGOJHLDRY-HNNXBMFYSA-N -1 0 347.396 1.938 40 0 EDABRM CC(C)NC(=O)N1CCC[C@]2(C(=O)[O-])CN(c3ccccn3)C[C@@H]2C1 ZINC000107201622 204228307 /nfs/dbraw/zinc/22/83/07/204228307.db2.gz XLVJRAFTUQNBJO-KSSFIOAISA-N -1 0 346.431 1.803 40 0 EDABRM CC(=O)Nc1ccc(OCc2ncc(CCC(=O)[O-])c(=O)[nH]2)cc1 ZINC000223443512 278201664 /nfs/dbraw/zinc/20/16/64/278201664.db2.gz MELCCFIKRCWDCU-UHFFFAOYSA-N -1 0 331.328 1.325 40 0 EDABRM CC1(C)S[C@H]2[C@H](NC(=O)c3ccccc3F)C(=O)N2[C@@H]1C(=O)[O-] ZINC000006393390 440991606 /nfs/dbraw/zinc/99/16/06/440991606.db2.gz KMEXQIYEMOCEMV-BREBYQMCSA-N -1 0 338.360 1.071 40 0 EDABRM Cc1cc2nc([C@H](NC(=O)c3ccc(=O)[nH]c3)C(C)C)cc(=O)n2[n-]1 ZINC000019129511 441253959 /nfs/dbraw/zinc/25/39/59/441253959.db2.gz NQIKEIZXYQEQGN-MRXNPFEDSA-N -1 0 341.371 1.559 40 0 EDABRM CCn1c2nc(-c3cn(C)nc3C)cc(C(=O)[O-])c2c(=O)[nH]c1=S ZINC000036617251 441607089 /nfs/dbraw/zinc/60/70/89/441607089.db2.gz HFODEZCBPMRENY-UHFFFAOYSA-N -1 0 345.384 1.881 40 0 EDABRM O=C([O-])[C@@]12CN(c3ncccn3)C[C@@H]1CN(c1ncccn1)CCC2 ZINC000096064281 442012109 /nfs/dbraw/zinc/01/21/09/442012109.db2.gz UUFVTBRJWHXWMH-GUYCJALGSA-N -1 0 340.387 1.074 40 0 EDABRM CC(C)NC(=O)N1C[C@@H]2C[C@H]1C(=O)N(CC(=O)[O-])c1ccccc1O2 ZINC000096111631 442036011 /nfs/dbraw/zinc/03/60/11/442036011.db2.gz FMQYJRWDDBCSNL-AAEUAGOBSA-N -1 0 347.371 1.058 40 0 biogenic,in-vitro EDABRM CC(=O)Nc1nnc(S(=O)(=O)[N-][C@H](C)c2ccccc2C)s1 ZINC000223632234 443092190 /nfs/dbraw/zinc/09/21/90/443092190.db2.gz KFYZTQGTXXCHTG-SECBINFHSA-N -1 0 340.430 1.844 40 0 EDABRM Cc1ccnc(SCc2cc(=O)n3nc(C(F)(F)F)[n-]c3n2)n1 ZINC000101298747 237034662 /nfs/dbraw/zinc/03/46/62/237034662.db2.gz WMZIHLXXRJNBHY-UHFFFAOYSA-N -1 0 342.306 1.827 40 0 EDABRM CC(=O)Nc1nnc(S(=O)(=O)[N-]c2ccc(F)cc2F)s1 ZINC000036182932 202317618 /nfs/dbraw/zinc/31/76/18/202317618.db2.gz FKCUIDVZMJJDRC-UHFFFAOYSA-N -1 0 334.329 1.576 40 0 EDABRM COc1ccccc1N1CCN(Cc2ncc(C(=O)[O-])cn2)CC1 ZINC000217343952 241244189 /nfs/dbraw/zinc/24/41/89/241244189.db2.gz QPSWEYVFFSRJOR-UHFFFAOYSA-N -1 0 328.372 1.506 40 0 EDABRM CNS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCc1ccccc1 ZINC000217406893 241248017 /nfs/dbraw/zinc/24/80/17/241248017.db2.gz HFJVCWCPBZSDPH-UHFFFAOYSA-N -1 0 334.397 1.948 40 0 EDABRM CO[C@H](Nn1c(SC)nnc(C2CCCCC2)c1=O)C(=O)[O-] ZINC000255186931 244044768 /nfs/dbraw/zinc/04/47/68/244044768.db2.gz ACSKBUHBQFRMTI-JTQLQIEISA-N -1 0 328.394 1.009 40 0 EDABRM Cc1cc([N-]c2nncs2)nc(C2CN(c3ncccn3)C2)n1 ZINC000072382565 203210538 /nfs/dbraw/zinc/21/05/38/203210538.db2.gz RJZQGDFALLJCHB-UHFFFAOYSA-N -1 0 326.389 1.774 40 0 EDABRM C[C@@]1(C(N)=O)CN(Cc2ccc(-c3ccccc3C(=O)[O-])o2)CCO1 ZINC000257249947 244265821 /nfs/dbraw/zinc/26/58/21/244265821.db2.gz JKJCYTLBGWUAPX-SFHVURJKSA-N -1 0 344.367 1.721 40 0 EDABRM CN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)[O-])c(Cl)c2)C1=O ZINC000409191992 250309319 /nfs/dbraw/zinc/30/93/19/250309319.db2.gz RXBJBGYXLHTFFG-RUDMXATFSA-N -1 0 345.138 1.979 40 0 EDABRM COc1cc(OC)cc(S(=O)(=O)N2CC[C@H](C(=O)[O-])[C@@H](C)C2)c1 ZINC000276099310 268397467 /nfs/dbraw/zinc/39/74/67/268397467.db2.gz IQWWZWRTBXFTEA-HZMBPMFUSA-N -1 0 343.401 1.435 40 0 EDABRM [O-]C(=C(O)c1cnn(-c2ccccc2)n1)c1cnn(-c2ccccc2)n1 ZINC000005604640 440961234 /nfs/dbraw/zinc/96/12/34/440961234.db2.gz YDFURZXAQLOSCK-KRWDZBQOSA-N -1 0 346.350 1.764 40 0 EDABRM COc1ccccc1N1C(=O)C[C@@H](N2CCC(C(=O)[O-])CC2)C1=O ZINC000009926542 441108655 /nfs/dbraw/zinc/10/86/55/441108655.db2.gz AQWUIWNACCLDCV-CYBMUJFWSA-N -1 0 332.356 1.124 40 0 EDABRM COCCN1C(=O)S/C(=C/c2ccccc2OCC(=O)[O-])C1=O ZINC000008104541 441083237 /nfs/dbraw/zinc/08/32/37/441083237.db2.gz VCXFTCYZPRAUFR-XYOKQWHBSA-N -1 0 337.353 1.833 40 0 EDABRM Cc1cc2nc([C@@H](NC(=O)c3ccc(=O)[nH]c3)C(C)C)cc(=O)n2[n-]1 ZINC000019129515 441253895 /nfs/dbraw/zinc/25/38/95/441253895.db2.gz NQIKEIZXYQEQGN-INIZCTEOSA-N -1 0 341.371 1.559 40 0 EDABRM Cc1ccc2[nH]c(CO[C@H]3CN(C(=O)CCC(=O)[O-])C[C@H]3F)nc2c1 ZINC000096112078 442036195 /nfs/dbraw/zinc/03/61/95/442036195.db2.gz KUYUXOANXRDTSK-RISCZKNCSA-N -1 0 349.362 1.802 40 0 biogenic,in-vitro EDABRM COC[C@@H](C)NS(=O)(=O)c1ccc(NC(C)C)c(C(=O)[O-])c1 ZINC000217662412 536552137 /nfs/dbraw/zinc/55/21/37/536552137.db2.gz TUXKFIYKIOEBMC-SNVBAGLBSA-N -1 0 330.406 1.518 40 0 EDABRM CC[C@@H](C)Nc1ccc(S(=O)(=O)NCCOC)cc1C(=O)[O-] ZINC000217596286 241263434 /nfs/dbraw/zinc/26/34/34/241263434.db2.gz RIHRDNHWUHSGJI-SNVBAGLBSA-N -1 0 330.406 1.520 40 0 EDABRM CC[C@H](C)Nc1ccc(C(=O)[O-])cc1S(=O)(=O)N[C@H](C)COC ZINC000217529478 241255704 /nfs/dbraw/zinc/25/57/04/241255704.db2.gz KIYIMOGBROJIAI-WDEREUQCSA-N -1 0 344.433 1.908 40 0 EDABRM CCCCNS(=O)(=O)c1ccc(N[C@@H](C)COC)c(C(=O)[O-])c1 ZINC000217552250 241256491 /nfs/dbraw/zinc/25/64/91/241256491.db2.gz RBNGRMFQGJUCQH-NSHDSACASA-N -1 0 344.433 1.910 40 0 EDABRM Cc1cc(OC(=O)C[C@H](O)[C@](C)(CO)C(=O)[O-])cc(C)c1Cl ZINC000253372430 243881681 /nfs/dbraw/zinc/88/16/81/243881681.db2.gz FHSFGKOTLUEZAH-NHYWBVRUSA-N -1 0 330.764 1.696 40 0 EDABRM CC[C@H](C(=O)N1[C@H](C(=O)[O-])COC12CC[NH+](C)CC2)c1ccccc1 ZINC000071980013 203156560 /nfs/dbraw/zinc/15/65/60/203156560.db2.gz ZTTQJFDDYPUIGD-HOTGVXAUSA-N -1 0 346.427 1.914 40 0 EDABRM Cc1nc2cc([C@H]3CCCN3C(=O)c3cn[nH]n3)[n-]n2c(=O)c1C ZINC000100138854 203990137 /nfs/dbraw/zinc/99/01/37/203990137.db2.gz VVQUNBNJFULVJQ-GFCCVEGCSA-N -1 0 327.348 1.147 40 0 EDABRM Cc1cc2nc([C@@H](C)NC(=O)[C@H](C)n3nccc3C)cc(=O)n2[n-]1 ZINC000100217866 441151432 /nfs/dbraw/zinc/15/14/32/441151432.db2.gz VIWUQFVDEBQHCG-NEPJUHHUSA-N -1 0 328.376 1.687 40 0 EDABRM CC1(C)CC(=O)C(C(C(=O)[O-])C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000100926861 441153532 /nfs/dbraw/zinc/15/35/32/441153532.db2.gz YOYWZNXNCGWXPW-UHFFFAOYSA-N -1 0 336.384 1.836 40 0 EDABRM CSc1nnc(C)n1[N-]C(=S)NC(=O)COc1ccccc1 ZINC000107746592 441429107 /nfs/dbraw/zinc/42/91/07/441429107.db2.gz JVQXLWXGOJSCFB-UHFFFAOYSA-N -1 0 337.430 1.332 40 0 EDABRM CCC(=O)Nc1nnc(S(=O)(=O)[N-][C@@H]2C[C@H]3CC[C@@H]2C3)s1 ZINC000224076259 443095633 /nfs/dbraw/zinc/09/56/33/443095633.db2.gz CPBVWJRXOQYWNM-DJLDLDEBSA-N -1 0 330.435 1.354 40 0 EDABRM O=C([O-])CN1C(=O)N/C(=C/c2ccccc2Br)C1=O ZINC000212535636 443052562 /nfs/dbraw/zinc/05/25/62/443052562.db2.gz ZYGPQPCSJXNXQV-WEVVVXLNSA-N -1 0 325.118 1.426 40 0 EDABRM Cc1cc(C)nc(CN(c2ccc(C(=O)[O-])cc2)S(C)(=O)=O)n1 ZINC000222557007 443079222 /nfs/dbraw/zinc/07/92/22/443079222.db2.gz JEFRAPMMAXYSQX-UHFFFAOYSA-N -1 0 335.385 1.758 40 0 EDABRM CC(=O)Nc1nnc(S(=O)(=O)[N-]C(C)(C)CC(C)(C)C)s1 ZINC000225109424 443099335 /nfs/dbraw/zinc/09/93/35/443099335.db2.gz JZVDSBYDNNBLCG-UHFFFAOYSA-N -1 0 334.467 1.990 40 0 EDABRM COc1cccc(O[C@H]2CCN(C(=O)CCC(=O)[O-])CC[C@@H]2O)c1 ZINC000257296448 443135972 /nfs/dbraw/zinc/13/59/72/443135972.db2.gz RCWTVIMDEMHCOY-GJZGRUSLSA-N -1 0 337.372 1.291 40 0 EDABRM CCN1CCN(c2nn(-c3ccc(OC)cc3)nc2C(=O)[O-])CC1 ZINC000256048378 443116013 /nfs/dbraw/zinc/11/60/13/443116013.db2.gz SOICLARIBWEMCT-UHFFFAOYSA-N -1 0 331.376 1.116 40 0 EDABRM CCN1CCN(c2nn(-c3ccccc3Cl)nc2C(=O)[O-])CC1 ZINC000256048544 443116159 /nfs/dbraw/zinc/11/61/59/443116159.db2.gz UHSUSLCLWCAIAA-UHFFFAOYSA-N -1 0 335.795 1.761 40 0 EDABRM Cc1ccc(N2C(=O)[N-]C(=O)C(=C3c4ccccc4NC3=O)C2=O)cc1 ZINC000408785674 447680811 /nfs/dbraw/zinc/68/08/11/447680811.db2.gz YCLRVVUCNVCALL-CCEZHUSRSA-N -1 0 347.330 1.984 40 0 EDABRM CC(C)C[C@](C)(CC(=O)[O-])C(=O)N1C[C@@H](C)O[C@@]2(CCOC2)C1 ZINC000634919958 451611589 /nfs/dbraw/zinc/61/15/89/451611589.db2.gz YUKNGHZERVNVRI-XYPHTWIQSA-N -1 0 327.421 1.920 40 0 EDABRM CC(C)CNS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCCO ZINC000217423691 535169359 /nfs/dbraw/zinc/16/93/59/535169359.db2.gz ZWOIFGYUFXBXOC-UHFFFAOYSA-N -1 0 330.406 1.113 40 0 EDABRM CCCNc1ccc(S(=O)(=O)NCCCOCC)cc1C(=O)[O-] ZINC000217640025 535201532 /nfs/dbraw/zinc/20/15/32/535201532.db2.gz BUPZTRADNURFFK-UHFFFAOYSA-N -1 0 344.433 1.912 40 0 EDABRM COCCNS(=O)(=O)c1ccc(NCCC(C)C)c(C(=O)[O-])c1 ZINC000217599105 241262600 /nfs/dbraw/zinc/26/26/00/241262600.db2.gz OGGXVCWHSQZUBF-UHFFFAOYSA-N -1 0 344.433 1.768 40 0 EDABRM O=C([O-])c1cc(S(=O)(=O)NC[C@@H]2CCCO2)ccc1NC1CC1 ZINC000217630871 241265497 /nfs/dbraw/zinc/26/54/97/241265497.db2.gz IYXZFOXIMSGZRU-NSHDSACASA-N -1 0 340.401 1.416 40 0 EDABRM CNc1ccc(S(=O)(=O)NCCCOC(C)C)cc1C(=O)[O-] ZINC000217713776 241270565 /nfs/dbraw/zinc/27/05/65/241270565.db2.gz ANRRBYADQLWRAM-UHFFFAOYSA-N -1 0 330.406 1.520 40 0 EDABRM O=C([O-])[C@@]1(CO)[C@@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218038847 241291493 /nfs/dbraw/zinc/29/14/93/241291493.db2.gz YTXLMGAZTPAPGW-ZOBUZTSGSA-N -1 0 332.377 1.690 40 0 EDABRM COC(=O)C(=O)C1=C([O-])c2c(c(Cl)cc(OC)c2OC)CC1 ZINC000102872417 204052758 /nfs/dbraw/zinc/05/27/58/204052758.db2.gz NJKPEOWCNNFGGQ-QMMMGPOBSA-N -1 0 326.732 1.844 40 0 EDABRM CS(=O)(=O)N1CCC[C@@H]1c1ccnc(-c2cncc(C(=O)[O-])c2)c1 ZINC000257212967 295520143 /nfs/dbraw/zinc/52/01/43/295520143.db2.gz CFPWCSAFEKLEOT-OAHLLOKOSA-N -1 0 347.396 1.938 40 0 EDABRM Cc1nn(C(=O)[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])c(C)c1Br ZINC000002764443 440875525 /nfs/dbraw/zinc/87/55/25/440875525.db2.gz HVVKFOQIMSDSBK-KATARQTJSA-N -1 0 343.177 1.781 40 0 EDABRM O=C1C(=C2C(=O)[N-]C(=O)NC2=O)c2ccccc2N1Cc1ccccc1 ZINC000005603208 440961196 /nfs/dbraw/zinc/96/11/96/440961196.db2.gz JTJBKOGQZGCGFJ-UHFFFAOYSA-N -1 0 347.330 1.353 40 0 EDABRM C[C@H](NC(=O)C1(NC(=O)OCc2ccccc2)CCCC1)C(=O)[O-] ZINC000006486900 440994586 /nfs/dbraw/zinc/99/45/86/440994586.db2.gz VUZVKQRYIZFWBB-LBPRGKRZSA-N -1 0 334.372 1.815 40 0 EDABRM Cc1csc([N-]S(=O)(=O)c2ccc(OCC(N)=O)cc2)n1 ZINC000223300869 443088398 /nfs/dbraw/zinc/08/83/98/443088398.db2.gz FKVUUQSSYDWJGW-UHFFFAOYSA-N -1 0 327.387 1.116 40 0 EDABRM O=C([O-])CNc1nc(NCCc2ccccc2)cc(-c2ccncc2)n1 ZINC000329042494 444455666 /nfs/dbraw/zinc/45/56/66/444455666.db2.gz SMXVYZUSZZYNBY-UHFFFAOYSA-N -1 0 349.394 1.534 40 0 EDABRM Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ncn(CC(=O)[O-])n1 ZINC000647780115 452517132 /nfs/dbraw/zinc/51/71/32/452517132.db2.gz BPTQDUSGPJINCV-UHFFFAOYSA-N -1 0 329.238 1.337 40 0 EDABRM CCc1ccc([C@H]2[C@@H](S(=O)(=O)CC)[C@@]2(COC)C(=O)[O-])cc1 ZINC000218471086 536194901 /nfs/dbraw/zinc/19/49/01/536194901.db2.gz IKRLAWHJHXNVRB-LZWOXQAQSA-N -1 0 326.414 1.867 40 0 EDABRM O=C([O-])c1ccc(NC(=S)NC(=O)COc2ccccc2)cc1O ZINC000020153588 212107414 /nfs/dbraw/zinc/10/74/14/212107414.db2.gz FSLRYCMSPZZHTP-UHFFFAOYSA-N -1 0 346.364 1.982 40 0 EDABRM CC(=O)N1CC[C@H](Cc2cnc(-c3cncc(C(=O)[O-])c3)cn2)C1 ZINC000257237102 244233029 /nfs/dbraw/zinc/23/30/29/244233029.db2.gz HFENNVSOYKEJQP-GFCCVEGCSA-N -1 0 326.356 1.648 40 0 EDABRM O=C([O-])[C@@H]1[C@@H](C(=O)NCC23CC4CC(CC(C4)C2)C3)[C@H]2C=C[C@@H]1O2 ZINC000035898144 304155013 /nfs/dbraw/zinc/15/50/13/304155013.db2.gz PTQYCZUBYRLQBS-NOVUVYDPSA-N -1 0 331.412 1.973 40 0 EDABRM O=C([O-])[C@H]1Cc2c3ccccc3[nH]c2C23CCN(CC2)CC(=O)N13 ZINC000012113110 304205578 /nfs/dbraw/zinc/20/55/78/304205578.db2.gz ZQWCAUFEGODXDF-CQSZACIVSA-N -1 0 325.368 1.311 40 0 EDABRM CCNC(=S)Nc1cc(NC(=S)NCC)cc(C(=O)[O-])c1 ZINC000216930842 535451558 /nfs/dbraw/zinc/45/15/58/535451558.db2.gz YARDUAGTQGJCSE-UHFFFAOYSA-N -1 0 326.447 1.997 40 0 EDABRM O=C([O-])[C@H]1CN(C(=O)c2ccc(OCC(F)(F)F)cc2)CCO1 ZINC000262969192 139315879 /nfs/dbraw/zinc/31/58/79/139315879.db2.gz LGOIFUANJHAWKY-LLVKDONJSA-N -1 0 333.262 1.553 40 0 EDABRM CC[C@@H](C)NS(=O)(=O)c1cc(C(=O)[O-])ccc1N1CCOCC1 ZINC000217430752 286785641 /nfs/dbraw/zinc/78/56/41/286785641.db2.gz KBGIWYYKQVCCMY-LLVKDONJSA-N -1 0 342.417 1.298 40 0 EDABRM COc1cc2c(c3oc(=O)cc(CCC(=O)[O-])c13)[C@H]1CC(=O)O[C@H]1O2 ZINC000001592476 295031705 /nfs/dbraw/zinc/03/17/05/295031705.db2.gz SOGRHNDZGHUMHI-CQLKUDPESA-N -1 0 346.291 1.568 40 0 EDABRM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)[C@H]2C[C@H]3CC[C@@H]2C3)cc1 ZINC000004113329 440910827 /nfs/dbraw/zinc/91/08/27/440910827.db2.gz HOHXUPJXAPUKSF-ZOWXZIJZSA-N -1 0 336.413 1.886 40 0 EDABRM COc1ccccc1-n1ccnc(N2CCC[C@@H](C(=O)[O-])C2)c1=O ZINC000096530536 442146589 /nfs/dbraw/zinc/14/65/89/442146589.db2.gz GLNYAZBWEXGYKY-GFCCVEGCSA-N -1 0 329.356 1.542 40 0 EDABRM COC(=O)N[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)[O-] ZINC000213081658 443052778 /nfs/dbraw/zinc/05/27/78/443052778.db2.gz YBHGRGORRMOMMY-CYBMUJFWSA-N -1 0 338.360 1.892 40 0 EDABRM CC(C)(C)[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 ZINC000223056970 443083852 /nfs/dbraw/zinc/08/38/52/443083852.db2.gz DEQPXRRCBAOZMT-UHFFFAOYSA-N -1 0 340.430 1.867 40 0 EDABRM CCC(=O)Nc1nnc(S(=O)(=O)[N-]c2ccc(OC)cc2)s1 ZINC000225560234 443112793 /nfs/dbraw/zinc/11/27/93/443112793.db2.gz NVWHZQDNMUAIML-UHFFFAOYSA-N -1 0 342.402 1.696 40 0 EDABRM CN(Cc1cn(-c2ccccc2C(=O)[O-])cn1)C(=O)c1cnccn1 ZINC000257339289 443153950 /nfs/dbraw/zinc/15/39/50/443153950.db2.gz ZBBXSYLWRCUSMP-UHFFFAOYSA-N -1 0 337.339 1.633 40 0 EDABRM COc1ccccc1Nc1cc(C(F)(F)F)nc(NCC(=O)[O-])n1 ZINC000329025771 444449808 /nfs/dbraw/zinc/44/98/08/444449808.db2.gz PISFCOFFENCQOX-UHFFFAOYSA-N -1 0 342.277 1.588 40 0 EDABRM O=C([O-])[C@@H](CNS(=O)(=O)N1CCCC1)Cc1cccc(Cl)c1 ZINC000548533759 449057683 /nfs/dbraw/zinc/05/76/83/449057683.db2.gz ISCQDOJMFJSHAB-GFCCVEGCSA-N -1 0 346.836 1.514 40 0 EDABRM O=C([O-])[C@@H]1C[C@@H](O)[C@H](Nc2cc(-c3ccccc3)nc3ncnn32)C1 ZINC000662895828 453591816 /nfs/dbraw/zinc/59/18/16/453591816.db2.gz HKIXHLCQCYZPHR-IACUBPJLSA-N -1 0 339.355 1.427 40 0 EDABRM CCNS(=O)(=O)c1cc(C(=O)[O-])ccc1NC[C@@H]1CCCO1 ZINC000217410582 535497977 /nfs/dbraw/zinc/49/79/77/535497977.db2.gz AOYRAUDYVYHHMZ-NSHDSACASA-N -1 0 328.390 1.274 40 0 EDABRM CC(=O)Nc1nnc(S(=O)(=O)[N-]CCc2ccc(F)cc2)s1 ZINC000036182643 202317853 /nfs/dbraw/zinc/31/78/53/202317853.db2.gz MQVXSVKHPSIOCL-UHFFFAOYSA-N -1 0 344.393 1.157 40 0 EDABRM O=C([O-])c1ccc(NCCO)c(S(=O)(=O)NC2CCCC2)c1 ZINC000217444163 241250598 /nfs/dbraw/zinc/25/05/98/241250598.db2.gz BKJRQKAWJBDLDA-UHFFFAOYSA-N -1 0 328.390 1.010 40 0 EDABRM C[C@H](NC(=O)[C@@H]1[C@@H](C(=O)[O-])[C@H]2C=C[C@@H]1O2)c1ccc2c(c1)OCO2 ZINC000225791750 242038368 /nfs/dbraw/zinc/03/83/68/242038368.db2.gz GYMUAMRCBNXAOE-PLTPCALHSA-N -1 0 331.324 1.247 40 0 EDABRM Cc1cc(CN2C[C@@H](O)[C@H](Oc3ccc(CC(=O)[O-])cc3)C2)no1 ZINC000257248737 244263971 /nfs/dbraw/zinc/26/39/71/244263971.db2.gz JEYQXVYHAWKFAW-HZPDHXFCSA-N -1 0 332.356 1.234 40 0 EDABRM CCOc1cc(C)ccc1S(=O)(=O)N1CCC(C(=O)[O-])CC1 ZINC000011566056 211223070 /nfs/dbraw/zinc/22/30/70/211223070.db2.gz RSBGCRNMRTZJCT-UHFFFAOYSA-N -1 0 327.402 1.879 40 0 EDABRM COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)[O-])cc1 ZINC000003886854 440908589 /nfs/dbraw/zinc/90/85/89/440908589.db2.gz IZXNCTIKDNVKDB-LLVKDONJSA-N -1 0 328.346 1.103 40 0 EDABRM Cc1[n-]n(-c2ccccc2)c(=O)c1C(=S)S[C@H]1CC(=O)NC1=O ZINC000005575277 440959371 /nfs/dbraw/zinc/95/93/71/440959371.db2.gz WTLZYWLCZTTYDO-JQWIXIFHSA-N -1 0 347.421 1.501 40 0 EDABRM O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000006731888 441010293 /nfs/dbraw/zinc/01/02/93/441010293.db2.gz CVFJKTXJTUYOLX-OSRDXIQISA-N -1 0 344.367 1.087 40 0 EDABRM CCOC(=O)Cc1cc(=O)c2c([n-]n(-c3ccc(F)cc3)c2=O)[nH]1 ZINC000008020869 441079688 /nfs/dbraw/zinc/07/96/88/441079688.db2.gz GIEOVIYOMLTHGU-UHFFFAOYSA-N -1 0 331.303 1.252 40 0 EDABRM CCc1c(C)nn(-c2nc(C)cc(C)n2)c1OC(=O)/C=C/C(=O)[O-] ZINC000014608438 441186413 /nfs/dbraw/zinc/18/64/13/441186413.db2.gz JEEGZGODTUNEIF-VOTSOKGWSA-N -1 0 330.344 1.696 40 0 EDABRM CCN(CC)C(=O)CSc1nc([O-])cc(=O)n1-c1ccccc1 ZINC000059202922 441227148 /nfs/dbraw/zinc/22/71/48/441227148.db2.gz UAOWZSSOCQJBJP-UHFFFAOYSA-N -1 0 333.413 1.899 40 0 EDABRM Cc1cc2nc([C@H](NC(=O)Cc3nonc3C)C(C)C)cc(=O)n2[n-]1 ZINC000019129503 441254190 /nfs/dbraw/zinc/25/41/90/441254190.db2.gz HBKOBGMHMVNZOK-MRXNPFEDSA-N -1 0 344.375 1.491 40 0 EDABRM O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)/C=C\c1ccc(O)cc1 ZINC000049601481 441358553 /nfs/dbraw/zinc/35/85/53/441358553.db2.gz LEEDEKWKJVUWGA-AVFOEOQDSA-N -1 0 327.336 1.923 40 0 biogenic,in-vitro EDABRM COCCCNS(=O)(=O)c1ccc(N2CCCC2)c(C(=O)[O-])c1 ZINC000217602261 536589240 /nfs/dbraw/zinc/58/92/40/536589240.db2.gz WCMMJVCLOMHNIJ-UHFFFAOYSA-N -1 0 342.417 1.300 40 0 EDABRM O=C([O-])CCC(=O)N1CC[C@H]2COC(=O)N2c2cc(F)ccc2C1 ZINC000225484892 304044675 /nfs/dbraw/zinc/04/46/75/304044675.db2.gz APOBUZDJELZEDE-LBPRGKRZSA-N -1 0 336.319 1.748 40 0 biogenic,in-vitro EDABRM COc1ccc([C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)[O-])cc1OC ZINC000036040091 202313447 /nfs/dbraw/zinc/31/34/47/202313447.db2.gz UGANDYWOMZTRQE-QWHCGFSZSA-N -1 0 341.360 1.715 40 0 EDABRM CCOCCCNS(=O)(=O)c1ccc(NC(C)C)c(C(=O)[O-])c1 ZINC000217640135 241266242 /nfs/dbraw/zinc/26/62/42/241266242.db2.gz SXOPXRLQSXHRQW-UHFFFAOYSA-N -1 0 344.433 1.910 40 0 EDABRM CC(C)Nc1ccc(C(=O)[O-])cc1S(=O)(=O)NC[C@H]1CCCO1 ZINC000217496427 241253648 /nfs/dbraw/zinc/25/36/48/241253648.db2.gz ZTCOTPYWZKOOIL-GFCCVEGCSA-N -1 0 342.417 1.662 40 0 EDABRM CCOc1ccc([C@H](C)NC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@H]2O3)cc1 ZINC000225791950 242039137 /nfs/dbraw/zinc/03/91/37/242039137.db2.gz ANTCXSHKLKSCLR-URXAQBOPSA-N -1 0 331.368 1.917 40 0 EDABRM O=C(N[C@@H]1CCCC[C@@H](O)[C@@H]1O)c1cccc(Br)c1[O-] ZINC000257263717 244355294 /nfs/dbraw/zinc/35/52/94/244355294.db2.gz LRDJKCADCFOPLW-NQBHXWOUSA-N -1 0 344.205 1.549 40 0 EDABRM CC(=O)N1CC[C@H](Cc2cc(-c3cncc(C(=O)[O-])c3)ncn2)C1 ZINC000257263775 244356037 /nfs/dbraw/zinc/35/60/37/244356037.db2.gz LRJQPNZBKSXNDW-GFCCVEGCSA-N -1 0 326.356 1.648 40 0 EDABRM O=C([O-])c1ccc(=O)n(-c2cnn(CCNC(=O)C3CCCC3)c2)c1 ZINC000257324776 244530872 /nfs/dbraw/zinc/53/08/72/244530872.db2.gz WQCMLJJHPPBMNN-UHFFFAOYSA-N -1 0 344.371 1.039 40 0 EDABRM O=C([O-])[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000226326849 304155590 /nfs/dbraw/zinc/15/55/90/304155590.db2.gz QREBJGMDUBRIBD-UWWPHRKUSA-N -1 0 344.386 1.997 40 0 EDABRM O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)N1CCN(c2ccccc2)CC1 ZINC000004619369 135664880 /nfs/dbraw/zinc/66/48/80/135664880.db2.gz QMHQDRHBKIXVMT-OHFALNGGSA-N -1 0 326.396 1.858 40 0 EDABRM CC(=O)O[C@@H]1C[C@H](C(C)(C)O)O[C@@H]2CC[C@](C)(O)[C@@H](C(=O)[O-])[C@]12C ZINC000252516246 278221017 /nfs/dbraw/zinc/22/10/17/278221017.db2.gz QRCCFDIDLFCYHO-OSWLLCPQSA-N -1 0 344.404 1.098 40 0 biogenic,in-vitro EDABRM Cc1nn(C(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3CC[C@@H]2O3)c(C)c1Br ZINC000017071628 302727853 /nfs/dbraw/zinc/72/78/53/302727853.db2.gz HVVKFOQIMSDSBK-JLIMGVALSA-N -1 0 343.177 1.781 40 0 EDABRM C[C@H]([NH2+][C@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000002244016 440859045 /nfs/dbraw/zinc/85/90/45/440859045.db2.gz LZFZMUMEGBBDTC-NWANDNLSSA-N -1 0 348.399 1.126 40 0 EDABRM COc1ccc(CCNC(=O)[C@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)[O-])cc1OC ZINC000004851879 440929986 /nfs/dbraw/zinc/92/99/86/440929986.db2.gz MKPBSJITNRALDA-VRKREXBASA-N -1 0 347.367 1.017 40 0 EDABRM O=C([O-])[C@H]1[C@@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H]2CC[C@@H]1O2 ZINC000015746596 441209496 /nfs/dbraw/zinc/20/94/96/441209496.db2.gz GYSZDHKATPXQEB-FXUDXRNXSA-N -1 0 348.374 1.353 40 0 EDABRM CC(=O)N(c1cc(C)nn1C(C)=O)c1cc(=O)n2[n-]c(C)cc2n1 ZINC000016284072 441217967 /nfs/dbraw/zinc/21/79/67/441217967.db2.gz AJIYMSAQECIILG-UHFFFAOYSA-N -1 0 328.332 1.181 40 0 EDABRM CCC[C@H](C)[N-]S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1 ZINC000224740265 443098863 /nfs/dbraw/zinc/09/88/63/443098863.db2.gz AOLZTZDSYWDHFC-QMMMGPOBSA-N -1 0 334.467 1.990 40 0 EDABRM CCCCCNS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCO ZINC000217515341 535076143 /nfs/dbraw/zinc/07/61/43/535076143.db2.gz FKMVPRDLCPHIAT-UHFFFAOYSA-N -1 0 330.406 1.258 40 0 EDABRM CCC[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 ZINC000225778177 535183813 /nfs/dbraw/zinc/18/38/13/535183813.db2.gz DIBUXYZWWQWZNG-UHFFFAOYSA-N -1 0 326.403 1.479 40 0 EDABRM O=C([O-])C1=CN(Cc2ccccc2)S(=O)(=O)N=C1C(F)(F)F ZINC000096516565 304035546 /nfs/dbraw/zinc/03/55/46/304035546.db2.gz DOEXAKDJJMEGOQ-UHFFFAOYSA-N -1 0 334.275 1.719 40 0 EDABRM Cc1cc(C)nc([N-]c2nccnc2[C@@H]2CCCN2C(CO)CO)n1 ZINC000072384858 216185576 /nfs/dbraw/zinc/18/55/76/216185576.db2.gz YRWBBVRVDQEICC-AWEZNQCLSA-N -1 0 344.419 1.117 40 0 EDABRM CC[C@H](C)Nc1ccc(S(=O)(=O)NCCOC)cc1C(=O)[O-] ZINC000217596372 241263237 /nfs/dbraw/zinc/26/32/37/241263237.db2.gz RIHRDNHWUHSGJI-JTQLQIEISA-N -1 0 330.406 1.520 40 0 EDABRM CCC[C@H](C)NS(=O)(=O)c1ccc(NCCO)c(C(=O)[O-])c1 ZINC000217657747 241267611 /nfs/dbraw/zinc/26/76/11/241267611.db2.gz AEOMZJRXPSPPFJ-JTQLQIEISA-N -1 0 330.406 1.256 40 0 EDABRM Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccccc3)[C@@]2(CO)C(=O)[O-])cc1 ZINC000218050236 241294704 /nfs/dbraw/zinc/29/47/04/241294704.db2.gz CMBXNNHKDHTMJE-LZLYRXPVSA-N -1 0 346.404 1.998 40 0 EDABRM Cc1ccnc([C@H]2CN(Cc3ccccc3OCC(=O)[O-])CCO2)n1 ZINC000257223282 244192698 /nfs/dbraw/zinc/19/26/98/244192698.db2.gz DWQMWLPYJYHHIO-MRXNPFEDSA-N -1 0 343.383 1.822 40 0 EDABRM O=C([O-])c1ccc(O[C@@H]2CN(C(=O)Cc3ccccc3)C[C@H]2O)cc1 ZINC000257276503 244394103 /nfs/dbraw/zinc/39/41/03/244394103.db2.gz NUAQABWMBPNKFM-IAGOWNOFSA-N -1 0 341.363 1.578 40 0 EDABRM COc1cccc([C@H](CC(=O)[O-])NC(=S)Nc2ncccn2)c1 ZINC000225216951 295325590 /nfs/dbraw/zinc/32/55/90/295325590.db2.gz DBGCDWCPLBPVNL-LBPRGKRZSA-N -1 0 332.385 1.988 40 0 EDABRM CC(=O)N[C@@H](CSC(=O)c1ccccc1OC(C)=O)C(=O)[O-] ZINC000001905201 440853490 /nfs/dbraw/zinc/85/34/90/440853490.db2.gz QLOBGRBOWVVKIE-NSHDSACASA-N -1 0 325.342 1.075 40 0 in-man EDABRM CCCCc1c([O-])c2c3n(c1=O)-c1ccccc1-n3c(=O)n(C)c2=O ZINC000104269803 441192393 /nfs/dbraw/zinc/19/23/93/441192393.db2.gz OPAIIAADEFAELJ-UHFFFAOYSA-N -1 0 339.351 1.202 40 0 EDABRM Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-]C3CC3)s2)cc1 ZINC000222877576 443082618 /nfs/dbraw/zinc/08/26/18/443082618.db2.gz WGZSJFDSAXNESI-UHFFFAOYSA-N -1 0 338.414 1.540 40 0 EDABRM O=C([O-])CN(c1ccc2c(c1)OCO2)S(=O)(=O)c1cccs1 ZINC000225130038 443099412 /nfs/dbraw/zinc/09/94/12/443099412.db2.gz JXKCVCOKNIPHFH-UHFFFAOYSA-N -1 0 341.366 1.757 40 0 EDABRM CCCC[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 ZINC000225321120 443100211 /nfs/dbraw/zinc/10/02/11/443100211.db2.gz MWHFLHOHZPVARO-UHFFFAOYSA-N -1 0 340.430 1.869 40 0 EDABRM COc1ccc(N2C(=O)[C@@H]3C(C(=O)c4ccco4)=NOC3=C2[O-])cc1 ZINC000100355163 219097946 /nfs/dbraw/zinc/09/79/46/219097946.db2.gz KSPXJRDIKWFAOB-DOMZBBRYSA-N -1 0 340.291 1.415 40 0 EDABRM CC[C@H](C)NS(=O)(=O)c1cc(C(=O)[O-])ccc1N[C@@H](C)COC ZINC000217432093 241250561 /nfs/dbraw/zinc/25/05/61/241250561.db2.gz YYKKETWLDBOCGZ-QWRGUYRKSA-N -1 0 344.433 1.908 40 0 EDABRM O=C([O-])c1ccc(NC2CC2)c(S(=O)(=O)NC[C@H]2CCCO2)c1 ZINC000217497754 241252264 /nfs/dbraw/zinc/25/22/64/241252264.db2.gz RSHRDVOSIJCGIF-GFCCVEGCSA-N -1 0 340.401 1.416 40 0 EDABRM O=C([O-])CC[C@@H]1NC(=O)N(c2cccc(OC(F)(F)F)c2)C1=O ZINC000218711859 241341184 /nfs/dbraw/zinc/34/11/84/241341184.db2.gz GAWYSRBWUMULDM-VIFPVBQESA-N -1 0 332.234 1.875 40 0 EDABRM O=C([O-])CN(c1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1 ZINC000224667324 241771641 /nfs/dbraw/zinc/77/16/41/241771641.db2.gz VTZVOWNLPIGTGZ-UHFFFAOYSA-N -1 0 335.337 1.695 40 0 EDABRM Cc1cnc([C@H]2CN(Cc3ccccc3OCC(=O)[O-])CCO2)cn1 ZINC000257270381 244375195 /nfs/dbraw/zinc/37/51/95/244375195.db2.gz MUAHNOVROGSSFP-QGZVFWFLSA-N -1 0 343.383 1.822 40 0 EDABRM CO[C@@H]1CC[C@@H](N(C)C(=O)c2cccc(Br)c2[O-])[C@H]1O ZINC000257344091 244580996 /nfs/dbraw/zinc/58/09/96/244580996.db2.gz ZVSVMYXOLLZWMD-NQBHXWOUSA-N -1 0 344.205 1.765 40 0 EDABRM CCn1cc([N-]S(=O)(=O)c2ccc3c(c2)NC(=O)[C@H](C)O3)cn1 ZINC000012117080 211296565 /nfs/dbraw/zinc/29/65/65/211296565.db2.gz UDCRORQFRYJXPZ-VIFPVBQESA-N -1 0 336.373 1.423 40 0 EDABRM COC(=O)c1ccc([C@@H]2CC(=O)[N-]S2(=O)=O)c(Br)c1 ZINC000090513318 292016890 /nfs/dbraw/zinc/01/68/90/292016890.db2.gz SNXNWXVHQBYUIX-VIFPVBQESA-N -1 0 348.174 1.127 40 0 EDABRM C[C@]1(C(=O)[O-])CCN(C(=O)[C@@H]2CCCN(C(=O)N3CCCC3)C2)C1 ZINC000262153558 300783439 /nfs/dbraw/zinc/78/34/39/300783439.db2.gz MANDBZKFYORLFG-DYVFJYSZSA-N -1 0 337.420 1.237 40 0 EDABRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(N)=S)cc2)n1 ZINC000002568803 440866722 /nfs/dbraw/zinc/86/67/22/440866722.db2.gz XSIGMRIJJAGAOB-UHFFFAOYSA-N -1 0 337.430 1.550 40 0 EDABRM CCc1ccccc1N1C(=O)C[C@H](N2CCC(C(=O)[O-])CC2)C1=O ZINC000018063716 441246935 /nfs/dbraw/zinc/24/69/35/441246935.db2.gz VUYBDNWHZBMWMB-HNNXBMFYSA-N -1 0 330.384 1.678 40 0 EDABRM CC(C)C(=O)Nc1nnc(S(=O)(=O)[N-][C@@H]2C[C@H]3CC[C@@H]2C3)s1 ZINC000223571517 443090961 /nfs/dbraw/zinc/09/09/61/443090961.db2.gz ZMOJCXDXULTEBR-IVZWLZJFSA-N -1 0 344.462 1.600 40 0 EDABRM Cc1cc(N[C@@H]2C[C@H](C(=O)[O-])C[C@H]2O)n2nc(C(F)(F)F)nc2n1 ZINC000662895035 453591958 /nfs/dbraw/zinc/59/19/58/453591958.db2.gz CHGUVWDVMBIDAQ-XLPZGREQSA-N -1 0 345.281 1.088 40 0 EDABRM CCOc1ccc([C@@H](C)NC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@H]2O3)cc1 ZINC000225791924 535409725 /nfs/dbraw/zinc/40/97/25/535409725.db2.gz ANTCXSHKLKSCLR-BZRJDHSHSA-N -1 0 331.368 1.917 40 0 EDABRM CCNS(=O)(=O)c1cc(C(=O)[O-])ccc1NC[C@H]1CCCO1 ZINC000217410663 535498642 /nfs/dbraw/zinc/49/86/42/535498642.db2.gz AOYRAUDYVYHHMZ-LLVKDONJSA-N -1 0 328.390 1.274 40 0 EDABRM NC(=O)c1ccc(C[C@@H](NC(=O)OCc2ccccc2)C(=O)[O-])cc1 ZINC000039957040 213246143 /nfs/dbraw/zinc/24/61/43/213246143.db2.gz UVIAOAFSKDDWPF-OAHLLOKOSA-N -1 0 342.351 1.708 40 0 EDABRM O=C([O-])[C@H]1C[C@H](O)CN1C(=O)COc1ccc(Cl)cc1Cl ZINC000037450054 213148575 /nfs/dbraw/zinc/14/85/75/213148575.db2.gz WMCQRHDBSKYLHY-WCBMZHEXSA-N -1 0 334.155 1.419 40 0 EDABRM CC(=O)Nc1nnc(S(=O)(=O)[N-]Cc2ccc(F)cc2)s1 ZINC000036182605 213075572 /nfs/dbraw/zinc/07/55/72/213075572.db2.gz BGVZIMNKAUYOQX-UHFFFAOYSA-N -1 0 330.366 1.114 40 0 EDABRM CC[C@H](C)NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)[O-])c1 ZINC000217561578 241259706 /nfs/dbraw/zinc/25/97/06/241259706.db2.gz XUXFJLBUXXRALP-NSHDSACASA-N -1 0 342.417 1.298 40 0 EDABRM CCOCCCNS(=O)(=O)c1cc(C(=O)[O-])ccc1NC1CC1 ZINC000217507343 241254328 /nfs/dbraw/zinc/25/43/28/241254328.db2.gz WENIKOKZVHCTRL-UHFFFAOYSA-N -1 0 342.417 1.664 40 0 EDABRM O=C([O-])COc1ccc(CN2CCO[C@@H](c3cnccn3)C2)cc1 ZINC000257210161 244147099 /nfs/dbraw/zinc/14/70/99/244147099.db2.gz BTLZMVINVQYMHV-MRXNPFEDSA-N -1 0 329.356 1.514 40 0 EDABRM COc1cc(-c2nc(SCC(=O)[O-])n[nH]2)cc(OC)c1OC ZINC000020159433 212107225 /nfs/dbraw/zinc/10/72/25/212107225.db2.gz IJKVCIZBPFDIKY-UHFFFAOYSA-N -1 0 325.346 1.674 40 0 EDABRM Nc1nccnc1[C@H]1CN(Cc2ccc(OCC(=O)[O-])cc2)CCO1 ZINC000257237624 244233327 /nfs/dbraw/zinc/23/33/27/244233327.db2.gz HHISWVNUMACHGN-CQSZACIVSA-N -1 0 344.371 1.096 40 0 EDABRM CCc1[n-]n2c(nc([C@H]3CCN(C(=O)c4cc[nH]n4)C3)cc2=O)c1C ZINC000012221270 211324311 /nfs/dbraw/zinc/32/43/11/211324311.db2.gz ZDMQKURUDXPJNT-NSHDSACASA-N -1 0 340.387 1.659 40 0 EDABRM CC(C)S(=O)(=O)c1ccc(CC(=O)N2CCC[C@H]2C(=O)[O-])cc1 ZINC000263400372 139339994 /nfs/dbraw/zinc/33/99/94/139339994.db2.gz FCECSJJYGCQRJQ-AWEZNQCLSA-N -1 0 339.413 1.487 40 0 EDABRM C[C@@H]1COc2c(N3CCN(C)CC3)ccc3c(=O)c(C(=O)[O-])cn1c32 ZINC000039383034 297167923 /nfs/dbraw/zinc/16/79/23/297167923.db2.gz ANLIAKDHRADSBT-LLVKDONJSA-N -1 0 343.383 1.405 40 0 in-vitro EDABRM Cc1nc(CCC(=O)[O-])cc([C@H]2CCCCN2S(C)(=O)=O)n1 ZINC000072363403 302585231 /nfs/dbraw/zinc/58/52/31/302585231.db2.gz PYGHJFZGANUPDQ-CYBMUJFWSA-N -1 0 327.406 1.289 40 0 EDABRM COCCc1nnc([N-]S(=O)(=O)c2cn(C(C)C)nc2C)s1 ZINC000019583344 441258584 /nfs/dbraw/zinc/25/85/84/441258584.db2.gz JSEGHXLVECWNBN-UHFFFAOYSA-N -1 0 345.450 1.614 40 0 EDABRM COC(=O)CN1C(=O)N/C(=C/c2cc(Cl)cc(Cl)c2[O-])C1=O ZINC000106489596 441346557 /nfs/dbraw/zinc/34/65/57/441346557.db2.gz AIBMANLPIMMPKZ-YCRREMRBSA-N -1 0 345.138 1.765 40 0 EDABRM O=C([O-])CNc1nc(Nc2ccc(F)c(F)c2)cc(C(F)(F)F)n1 ZINC000329067219 444463010 /nfs/dbraw/zinc/46/30/10/444463010.db2.gz YGJKFZPQURYEIL-UHFFFAOYSA-N -1 0 348.231 1.858 40 0 EDABRM O=C([O-])CNc1nc(NCc2ccccc2)cc(-c2ccccn2)n1 ZINC000328993742 444437275 /nfs/dbraw/zinc/43/72/75/444437275.db2.gz JAVJKWZUUHULRB-UHFFFAOYSA-N -1 0 335.367 1.491 40 0 EDABRM CCNS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCCOC(C)C ZINC000217411184 535498775 /nfs/dbraw/zinc/49/87/75/535498775.db2.gz ADMCIUNVVQCPAJ-UHFFFAOYSA-N -1 0 344.433 1.910 40 0 EDABRM COC[C@@H](C)NS(=O)(=O)c1ccc(NC2CC2)c(C(=O)[O-])c1 ZINC000217663749 536552591 /nfs/dbraw/zinc/55/25/91/536552591.db2.gz OICJDXORMACZPX-SECBINFHSA-N -1 0 328.390 1.272 40 0 EDABRM O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)COc1ccc(Cl)cc1Cl ZINC000037450055 213147853 /nfs/dbraw/zinc/14/78/53/213147853.db2.gz WMCQRHDBSKYLHY-SCZZXKLOSA-N -1 0 334.155 1.419 40 0 EDABRM Cc1c(Cl)cccc1NC(=O)C[C@@H]1SC[C@H](C(=O)[O-])NC1=O ZINC000020635191 212158745 /nfs/dbraw/zinc/15/87/45/212158745.db2.gz IOPQGJXUECBLAM-MNOVXSKESA-N -1 0 342.804 1.662 40 0 EDABRM Cc1ccc(C2=NN(C=C3SC(=O)NC3=O)[C@H](C(=O)[O-])C2)cc1 ZINC000256027852 244066326 /nfs/dbraw/zinc/06/63/26/244066326.db2.gz GIFSAWNRPQAZGR-ZWIPKHHJSA-N -1 0 331.353 1.682 40 0 EDABRM CC[C@@H](C)NC(=O)c1nc2c(nnn2Cc2ccc(F)cc2)c(=O)[n-]1 ZINC000005059029 210379003 /nfs/dbraw/zinc/37/90/03/210379003.db2.gz JNNCYZYXSFFASI-SECBINFHSA-N -1 0 344.350 1.643 40 0 EDABRM CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)CSc1n[nH]c(=O)[n-]c1=O ZINC000008578886 280414781 /nfs/dbraw/zinc/41/47/81/280414781.db2.gz NCVQSAHEYFICTM-HBNTYKKESA-N -1 0 341.433 1.554 40 0 EDABRM O=C([O-])CNC(=O)CN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O ZINC000002713748 440871789 /nfs/dbraw/zinc/87/17/89/440871789.db2.gz NHHPZRHRQPECBW-YHYXMXQVSA-N -1 0 338.316 1.063 40 0 EDABRM CN(C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)[C@@H]1CCc2ccccc2NC1=O ZINC000070666600 441113315 /nfs/dbraw/zinc/11/33/15/441113315.db2.gz KHTOPLGFWYEBPT-MCIONIFRSA-N -1 0 330.384 1.755 40 0 EDABRM CCOC(=O)CS[C@@H]1CC(=O)N(c2cccc(C(=O)[O-])c2)C1=O ZINC000016899539 441233311 /nfs/dbraw/zinc/23/33/11/441233311.db2.gz DNXGCHJOIFDRAC-LLVKDONJSA-N -1 0 337.353 1.313 40 0 EDABRM COc1ccc(S(=O)(=O)N2CCC=C(C(=O)[O-])C2)cc1OC ZINC000072226952 441207210 /nfs/dbraw/zinc/20/72/10/441207210.db2.gz OSMKQKLUYAHDNW-UHFFFAOYSA-N -1 0 327.358 1.109 40 0 EDABRM CC1(C)S[C@@H]2[C@@H](NC(=O)NC3CCCCC3)C(=O)N2[C@H]1C(=O)[O-] ZINC000028254220 441428443 /nfs/dbraw/zinc/42/84/43/441428443.db2.gz YGYNBLXWUDRFHI-JBLDHEPKSA-N -1 0 341.433 1.134 40 0 EDABRM O=C([O-])[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)N1CCN(c2ccccc2F)CC1 ZINC000222422057 443077486 /nfs/dbraw/zinc/07/74/86/443077486.db2.gz CZCGFUUYBSKBGL-RMHZUWNSSA-N -1 0 344.386 1.997 40 0 EDABRM O=C([O-])Cn1cnc(NC(=O)C[C@@H]2OCc3cc(Cl)ccc32)n1 ZINC000656194770 452954098 /nfs/dbraw/zinc/95/40/98/452954098.db2.gz QNGNSPKRAQOQAH-NSHDSACASA-N -1 0 336.735 1.616 40 0 EDABRM CCCCCNS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCOC ZINC000217515534 535075383 /nfs/dbraw/zinc/07/53/83/535075383.db2.gz KABCDCLMMRBEQM-UHFFFAOYSA-N -1 0 344.433 1.912 40 0 EDABRM O=C([O-])CS[C@H]1CC(=O)N(c2ccccc2Br)C1=O ZINC000100856089 219108472 /nfs/dbraw/zinc/10/84/72/219108472.db2.gz YSSWZEWUJORZSK-VIFPVBQESA-N -1 0 344.186 1.899 40 0 EDABRM O=C([O-])c1ccc(/C=c2/s/c(=C\C(=O)c3ccco3)[nH]c2=O)cc1 ZINC000066157401 215018215 /nfs/dbraw/zinc/01/82/15/215018215.db2.gz GCMGGIOYKZYJRJ-YVKOIJOCSA-N -1 0 341.344 1.220 40 0 EDABRM CC(=O)Nc1nnc(S(=O)(=O)[N-]c2ccc(C)cc2C)s1 ZINC000036182767 213075699 /nfs/dbraw/zinc/07/56/99/213075699.db2.gz TZDUSRWFNIYIMU-UHFFFAOYSA-N -1 0 326.403 1.914 40 0 EDABRM COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1C ZINC000022247142 212286246 /nfs/dbraw/zinc/28/62/46/212286246.db2.gz YYMXTYNQXKZGAQ-HNNXBMFYSA-N -1 0 349.408 1.978 40 0 EDABRM COC[C@H](C)NS(=O)(=O)c1ccc(NCC(C)C)c(C(=O)[O-])c1 ZINC000217662909 241267938 /nfs/dbraw/zinc/26/79/38/241267938.db2.gz VDLXIUNPKBJMFM-NSHDSACASA-N -1 0 344.433 1.766 40 0 EDABRM COCCNS(=O)(=O)c1cc(C(=O)[O-])ccc1NCC(C)C ZINC000217464211 241250627 /nfs/dbraw/zinc/25/06/27/241250627.db2.gz OXGHYWSKCDNJPV-UHFFFAOYSA-N -1 0 330.406 1.377 40 0 EDABRM O=C([O-])[C@H]1[C@H]2C=C[C@]3(O2)[C@H]1C(=O)N1c2ccccc2[C@H]2OCC[C@@H]2[C@H]13 ZINC000004044187 304211873 /nfs/dbraw/zinc/21/18/73/304211873.db2.gz ADBRMMHYTJFVFR-BKDQQLTDSA-N -1 0 339.347 1.517 40 0 EDABRM C[C@@H](C(=O)[O-])N(C)S(=O)(=O)c1cccc(Br)c1F ZINC000262155064 139255832 /nfs/dbraw/zinc/25/58/32/139255832.db2.gz BFQQTUSYZSMWQO-LURJTMIESA-N -1 0 340.170 1.682 40 0 EDABRM Cc1ccc2c(c1)N[C@@]1(CCC(=O)N([C@@H](C)C(=O)[O-])CC1)NC2=O ZINC000012086502 301891092 /nfs/dbraw/zinc/89/10/92/301891092.db2.gz PFTHLOGLPAYYQO-GTNSWQLSSA-N -1 0 331.372 1.332 40 0 EDABRM CC[C@@H](C)[C@H](NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000001579833 440848404 /nfs/dbraw/zinc/84/84/04/440848404.db2.gz RKKAECASDDATIR-BZPMIXESSA-N -1 0 336.388 1.917 40 0 EDABRM COC(=O)c1nc(=S)[nH]c(C(=O)OC)c1C(=O)c1ccccc1[O-] ZINC000006735020 441009990 /nfs/dbraw/zinc/00/99/90/441009990.db2.gz KMUMACFBNLVUDQ-UHFFFAOYSA-N -1 0 348.336 1.649 40 0 EDABRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(CC=C)C2=O)cc(OC)c1O ZINC000008108898 441083216 /nfs/dbraw/zinc/08/32/16/441083216.db2.gz XRNUKDYLIYLSFM-UKTHLTGXSA-N -1 0 342.351 1.777 40 0 EDABRM O=C([O-])c1ccc(/C=c2\s/c(=C\C(=O)c3ccco3)[nH]c2=O)cc1 ZINC000013366260 441157666 /nfs/dbraw/zinc/15/76/66/441157666.db2.gz GCMGGIOYKZYJRJ-SFGFDRCGSA-N -1 0 341.344 1.220 40 0 EDABRM CCOc1ccc(NC(=O)C[C@@H]2SC[C@H](C(=O)[O-])NC2=O)cc1 ZINC000013636840 441162882 /nfs/dbraw/zinc/16/28/82/441162882.db2.gz NDVYUEPRPPDNHX-NEPJUHHUSA-N -1 0 338.385 1.099 40 0 EDABRM Cc1ccsc1C(=O)N1CC[C@@H](N2CCOCC2)C[C@H]1C(=O)[O-] ZINC000096069102 442017365 /nfs/dbraw/zinc/01/73/65/442017365.db2.gz FOPIHQXOSDJNPL-OLZOCXBDSA-N -1 0 338.429 1.447 40 0 EDABRM Nc1nccnc1[C@H]1CN(Cc2ccccc2OCC(=O)[O-])CCO1 ZINC000257288091 443132335 /nfs/dbraw/zinc/13/23/35/443132335.db2.gz PSTMOPHENULWKZ-CQSZACIVSA-N -1 0 344.371 1.096 40 0 EDABRM CS(=O)(=O)N1CCC[C@H]1c1nccnc1-c1cncc(C(=O)[O-])c1 ZINC000257325817 443148361 /nfs/dbraw/zinc/14/83/61/443148361.db2.gz WUNZMDZEGZSIBX-LBPRGKRZSA-N -1 0 348.384 1.333 40 0 EDABRM Cc1c(I)c(-c2ccncc2)nn1CC(=O)[O-] ZINC000409443303 447685451 /nfs/dbraw/zinc/68/54/51/447685451.db2.gz KWOPDBHGSCQKPS-UHFFFAOYSA-N -1 0 343.124 1.943 40 0 EDABRM CC(=O)N1CC[C@@H](Cc2cnc(-c3cncc(C(=O)[O-])c3)cn2)C1 ZINC000257237103 534810655 /nfs/dbraw/zinc/81/06/55/534810655.db2.gz HFENNVSOYKEJQP-LBPRGKRZSA-N -1 0 326.356 1.648 40 0 EDABRM COCCCNc1ccc(S(=O)(=O)NCC(C)C)cc1C(=O)[O-] ZINC000217554113 536592990 /nfs/dbraw/zinc/59/29/90/536592990.db2.gz GIMHXVWSQIVIKJ-UHFFFAOYSA-N -1 0 344.433 1.768 40 0 EDABRM COCCCNc1ccc(S(=O)(=O)NC(C)C)cc1C(=O)[O-] ZINC000217546649 536593350 /nfs/dbraw/zinc/59/33/50/536593350.db2.gz CPALTONGYXNQTB-UHFFFAOYSA-N -1 0 330.406 1.520 40 0 EDABRM Cn1cnc(S(=O)(=O)[N-]c2ccccc2OCCn2cccn2)c1 ZINC000072392107 216191457 /nfs/dbraw/zinc/19/14/57/216191457.db2.gz NJXNJSRNBGOACK-UHFFFAOYSA-N -1 0 347.400 1.496 40 0 EDABRM O=C([O-])c1cc(S(=O)(=O)NC2CCCC2)ccc1NCCCO ZINC000217575750 241261196 /nfs/dbraw/zinc/26/11/96/241261196.db2.gz YQRVJPOFUMAMSG-UHFFFAOYSA-N -1 0 342.417 1.400 40 0 EDABRM CS(=O)(=O)c1c[nH]nc1[C@@H]1CCN(Cc2ccc(C(=O)[O-])cc2)C1 ZINC000257219955 244180172 /nfs/dbraw/zinc/18/01/72/244180172.db2.gz DIYWZNKHHCVIAR-CYBMUJFWSA-N -1 0 349.412 1.501 40 0 EDABRM CS(=O)(=O)N1CCC[C@@H]1c1cncc(-c2cccc(C(=O)[O-])c2)n1 ZINC000257232725 244220335 /nfs/dbraw/zinc/22/03/35/244220335.db2.gz GMCJDPGOJHLDRY-OAHLLOKOSA-N -1 0 347.396 1.938 40 0 EDABRM O=C([O-])c1ccc(O[C@@H]2CN(Cc3ccc(F)cn3)C[C@H]2O)cc1 ZINC000257233781 244222583 /nfs/dbraw/zinc/22/25/83/244222583.db2.gz GQSCXSUNFLQZQD-HZPDHXFCSA-N -1 0 332.331 1.543 40 0 EDABRM Cc1noc(C)c1CC(=O)N1CCC[C@H]1c1nc(C)c(F)c(=O)[n-]1 ZINC000019580376 212046665 /nfs/dbraw/zinc/04/66/65/212046665.db2.gz QORHXGOSIFPURJ-LBPRGKRZSA-N -1 0 334.351 1.728 40 0 EDABRM NC(=O)CC[C@@H](NC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)[O-] ZINC000005943939 210564846 /nfs/dbraw/zinc/56/48/46/210564846.db2.gz YZKYZQWVQTZOLN-SECBINFHSA-N -1 0 334.159 1.834 40 0 EDABRM C[C@@H]1CN(S(=O)(=O)c2cccc(C3(C(=O)[O-])CC3)c2)C[C@@H](C)O1 ZINC000096515626 218881143 /nfs/dbraw/zinc/88/11/43/218881143.db2.gz OBGOOBXVPNNYNW-VXGBXAGGSA-N -1 0 339.413 1.601 40 0 EDABRM COc1ccc(/C=C(\NC(=O)c2ccco2)C(=O)NCC(=O)[O-])cc1 ZINC000004891595 210312942 /nfs/dbraw/zinc/31/29/42/210312942.db2.gz INDGRQVDAVXDRE-LCYFTJDESA-N -1 0 344.323 1.260 40 0 EDABRM O=C([O-])COc1c(Cl)cc(/C=C2\NC(=O)NC2=O)cc1Cl ZINC000002986053 440886174 /nfs/dbraw/zinc/88/61/74/440886174.db2.gz MNVCIVCMYZQWDL-BAQGIRSFSA-N -1 0 331.111 1.637 40 0 EDABRM O=C([O-])c1ccc(O[C@@H]2CN(C(=O)c3ccccc3F)C[C@H]2O)cc1 ZINC000257282321 443129546 /nfs/dbraw/zinc/12/95/46/443129546.db2.gz OTHKVJXKWIEUOJ-HZPDHXFCSA-N -1 0 345.326 1.788 40 0 EDABRM O=C([O-])CCCN(Cc1cccc(F)c1)[C@H]1CCS(=O)(=O)C1 ZINC000575420700 447858362 /nfs/dbraw/zinc/85/83/62/447858362.db2.gz JGWOCYNFDLFYTC-AWEZNQCLSA-N -1 0 329.393 1.680 40 0 EDABRM CCCNS(=O)(=O)c1ccc(NC[C@H]2CCCO2)c(C(=O)[O-])c1 ZINC000217543818 535183303 /nfs/dbraw/zinc/18/33/03/535183303.db2.gz PVLGBGNBYDJGFW-LLVKDONJSA-N -1 0 342.417 1.664 40 0 EDABRM COc1ccc(C[C@@H](C(=O)[O-])N2C(=O)c3ccccc3C2=O)cc1 ZINC000004248250 210151335 /nfs/dbraw/zinc/15/13/35/210151335.db2.gz SLJWULOHSPROGQ-HNNXBMFYSA-N -1 0 325.320 1.987 40 0 EDABRM O=C1CCC(=O)N1c1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000040176775 213279306 /nfs/dbraw/zinc/27/93/06/213279306.db2.gz YCWAEEQJUBGIHM-UHFFFAOYSA-N -1 0 331.353 1.536 40 0 EDABRM COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)[O-])cc1C ZINC000022247145 212286374 /nfs/dbraw/zinc/28/63/74/212286374.db2.gz YYMXTYNQXKZGAQ-OAHLLOKOSA-N -1 0 349.408 1.978 40 0 EDABRM CCC[C@@H](C)NS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCCO ZINC000217524075 241254228 /nfs/dbraw/zinc/25/42/28/241254228.db2.gz HGLULJPUDKETOB-LLVKDONJSA-N -1 0 344.433 1.646 40 0 EDABRM COC(=O)c1ccc(-c2ccc3c(c2)C(=O)C(=O)N3CC(=O)[O-])cc1 ZINC000254286868 244043390 /nfs/dbraw/zinc/04/33/90/244043390.db2.gz KZDUKLNPPZGSPK-UHFFFAOYSA-N -1 0 339.303 1.754 40 0 EDABRM Cc1nc([C@@H]2CN(Cc3ccccc3C(=O)[O-])CCO2)cc(=O)[nH]1 ZINC000257200121 244118434 /nfs/dbraw/zinc/11/84/34/244118434.db2.gz ACCFADHEAYMVHW-HNNXBMFYSA-N -1 0 329.356 1.762 40 0 EDABRM COC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)[O-] ZINC000004899869 440930505 /nfs/dbraw/zinc/93/05/05/440930505.db2.gz YBHGRGORRMOMMY-ZDUSSCGKSA-N -1 0 338.360 1.892 40 0 EDABRM COCC(=O)N[C@H](C)c1c(-c2ccc(OC)cc2)noc1C(=O)[O-] ZINC000096296821 442110467 /nfs/dbraw/zinc/11/04/67/442110467.db2.gz YJXJMLBSXLCRAH-SECBINFHSA-N -1 0 334.328 1.872 40 0 biogenic,in-vitro EDABRM CC(C)[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 ZINC000223993409 443095908 /nfs/dbraw/zinc/09/59/08/443095908.db2.gz JLLRKEGDXHCSCT-UHFFFAOYSA-N -1 0 326.403 1.477 40 0 EDABRM CC(C)(C)OC(=O)N1CCN(C(=O)[C@H]2CC[C@H](C(=O)[O-])S2)CC1 ZINC000225765082 443120452 /nfs/dbraw/zinc/12/04/52/443120452.db2.gz MNBYJVGJABQHKY-GHMZBOCLSA-N -1 0 344.433 1.415 40 0 EDABRM CN1CCN(Cc2ccc(-c3ccccc3C(=O)[O-])o2)C[C@H]1C(N)=O ZINC000257325216 443147951 /nfs/dbraw/zinc/14/79/51/443147951.db2.gz WRYYQVRSRWYWGW-HNNXBMFYSA-N -1 0 343.383 1.246 40 0 EDABRM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=CC=Cc2ccc([N+](=O)[O-])cc2)[nH]1 ZINC000006251269 491166203 /nfs/dbraw/zinc/16/62/03/491166203.db2.gz OUVWCQDBPMZNIP-ZPUQHVIOSA-N -1 0 330.256 1.606 40 0 EDABRM COCCCNc1ccc(C(=O)[O-])cc1S(=O)(=O)NCC(C)C ZINC000217423906 536591268 /nfs/dbraw/zinc/59/12/68/536591268.db2.gz ZRSSRSWMQFBPQP-UHFFFAOYSA-N -1 0 344.433 1.768 40 0 EDABRM Cc1nc2cc([C@@H]3CCCN(C(=O)[C@H]4CCCO4)C3)[n-]n2c(=O)c1C ZINC000100137633 219092176 /nfs/dbraw/zinc/09/21/76/219092176.db2.gz GIONLQRCWMTMPB-UKRRQHHQSA-N -1 0 344.415 1.937 40 0 EDABRM CN(C)S(=O)(=O)c1ccc(CCc2ncc(C(=O)[O-])cn2)cc1 ZINC000049468398 214010344 /nfs/dbraw/zinc/01/03/44/214010344.db2.gz ZFXDMNHYELVJQV-UHFFFAOYSA-N -1 0 335.385 1.210 40 0 EDABRM O=C([O-])[C@H]1[C@H]2C=C[C@]3(CN(Cc4c(F)cccc4Cl)C(=O)[C@@H]13)O2 ZINC000004342982 210176313 /nfs/dbraw/zinc/17/63/13/210176313.db2.gz SOIQCTCZLBBALQ-OQMKEHIESA-N -1 0 337.734 1.846 40 0 EDABRM COCCNS(=O)(=O)c1ccc(NCC(C)C)c(C(=O)[O-])c1 ZINC000217596181 241262772 /nfs/dbraw/zinc/26/27/72/241262772.db2.gz YHKLITFSXALOLK-UHFFFAOYSA-N -1 0 330.406 1.377 40 0 EDABRM CNc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCc1ccccc1 ZINC000217713676 241270020 /nfs/dbraw/zinc/27/00/20/241270020.db2.gz WJUAAWIQYBBTGK-UHFFFAOYSA-N -1 0 334.397 1.948 40 0 EDABRM COCCCNS(=O)(=O)c1cc(C(=O)[O-])ccc1NC(C)(C)C ZINC000217468092 241252875 /nfs/dbraw/zinc/25/28/75/241252875.db2.gz FBYVEVZYTIZCKV-UHFFFAOYSA-N -1 0 344.433 1.910 40 0 EDABRM CCCCNc1ccc(C(=O)[O-])cc1S(=O)(=O)N[C@@H](C)COC ZINC000217528891 241254656 /nfs/dbraw/zinc/25/46/56/241254656.db2.gz KSEPVTOZSFSYFZ-NSHDSACASA-N -1 0 344.433 1.910 40 0 EDABRM O=C([O-])[C@H]1CS[C@H](CC(=O)Nc2ccccc2Cl)C(=O)N1 ZINC000020635103 212158879 /nfs/dbraw/zinc/15/88/79/212158879.db2.gz BPADCFRPGPKVHC-NXEZZACHSA-N -1 0 328.777 1.353 40 0 EDABRM Cc1noc(C)c1C(=O)N1C[C@@H](O)[C@H](Oc2cccc(C(=O)[O-])c2)C1 ZINC000257207585 244141155 /nfs/dbraw/zinc/14/11/55/244141155.db2.gz BIJPGWOHDXRDHQ-ZIAGYGMSSA-N -1 0 346.339 1.254 40 0 EDABRM Cn1ccc(C(=O)NCc2cn(-c3ccccc3C(=O)[O-])cn2)n1 ZINC000257233390 244218603 /nfs/dbraw/zinc/21/86/03/244218603.db2.gz GPCAFHUQQUEUJR-UHFFFAOYSA-N -1 0 325.328 1.234 40 0 EDABRM O=C([O-])CN1C(=O)N/C(=C/c2cccn2-c2ccc(F)cc2)C1=O ZINC000408593060 250304920 /nfs/dbraw/zinc/30/49/20/250304920.db2.gz OQMNQWCLXAAGLC-MDWZMJQESA-N -1 0 329.287 1.594 40 0 EDABRM C[C@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)C(=O)[C@@H]12 ZINC000005730042 300856797 /nfs/dbraw/zinc/85/67/97/300856797.db2.gz FYFGEWYFSABBCF-PVTKRXDGSA-N -1 0 333.727 1.871 40 0 EDABRM Cc1ccc2c(c1)N[C@@]1(CCC(=O)N([C@H](C)C(=O)[O-])CC1)NC2=O ZINC000012086501 301891108 /nfs/dbraw/zinc/89/11/08/301891108.db2.gz PFTHLOGLPAYYQO-DIFFPNOSSA-N -1 0 331.372 1.332 40 0 EDABRM Cc1oc(-c2ccccc2)cc1C(=O)N[C@H](CCC(N)=O)C(=O)[O-] ZINC000005536726 440958567 /nfs/dbraw/zinc/95/85/67/440958567.db2.gz PKFASYYTBQFMPX-CYBMUJFWSA-N -1 0 330.340 1.704 40 0 EDABRM O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)N1CCN(c2ccccc2F)CC1 ZINC000006698807 441007307 /nfs/dbraw/zinc/00/73/07/441007307.db2.gz CZCGFUUYBSKBGL-OQUILHJVSA-N -1 0 344.386 1.997 40 0 EDABRM O=C([O-])[C@H]1[C@@H](C(=O)N2CCN(c3ccccc3)CC2)[C@H]2CC[C@@H]1O2 ZINC000017067684 441236112 /nfs/dbraw/zinc/23/61/12/441236112.db2.gz VQJTVMMIYKOCSX-FXUDXRNXSA-N -1 0 330.384 1.213 40 0 EDABRM COc1ccc(-c2noc(C(=O)[O-])c2[C@@H](C)NS(C)(=O)=O)cc1 ZINC000096296870 442110391 /nfs/dbraw/zinc/11/03/91/442110391.db2.gz LTUTUVPSEGTBOK-MRVPVSSYSA-N -1 0 340.357 1.659 40 0 biogenic,in-vitro EDABRM CC(C)C[C@](C)(CC(=O)[O-])C(=O)N1C[C@@H](C)O[C@]2(CCOC2)C1 ZINC000634919956 451611276 /nfs/dbraw/zinc/61/12/76/451611276.db2.gz YUKNGHZERVNVRI-KBRIMQKVSA-N -1 0 327.421 1.920 40 0 EDABRM CCOC(=O)N[C@@H]1CC[C@H]2[C@@H](C(=O)[O-])[C@H]3[C@@H](C)OC(=O)[C@H]3C[C@H]2C1 ZINC000504000837 540051565 /nfs/dbraw/zinc/05/15/65/540051565.db2.gz IYJNBOZDJDFHBC-RTGVVSRASA-N -1 0 339.388 1.800 40 0 EDABRM CC[C@H](C)NS(=O)(=O)c1ccc(N[C@@H](C)COC)c(C(=O)[O-])c1 ZINC000217562864 241259266 /nfs/dbraw/zinc/25/92/66/241259266.db2.gz LUCUMSPKGPJKOI-QWRGUYRKSA-N -1 0 344.433 1.908 40 0 EDABRM CC(=O)N[C@@H](CSC(=S)NCCc1ccccc1)C(=O)[O-] ZINC000022047547 212272873 /nfs/dbraw/zinc/27/28/73/212272873.db2.gz BPWJNEDSCLPNGK-LBPRGKRZSA-N -1 0 326.443 1.426 40 0 in-vitro EDABRM CC(=O)c1cc(C(=O)[O-])c(=O)n(-c2ccc(Br)cc2)n1 ZINC000225966180 242081814 /nfs/dbraw/zinc/08/18/14/242081814.db2.gz SVOKTTOADGFQMX-UHFFFAOYSA-N -1 0 337.129 1.896 40 0 EDABRM CCN1C(=O)S/C(=C2/c3ccccc3N(CC(=O)[O-])C2=O)C1=O ZINC000005552360 285173922 /nfs/dbraw/zinc/17/39/22/285173922.db2.gz PCEFXHSFEMKFAK-QXMHVHEDSA-N -1 0 332.337 1.544 40 0 EDABRM CC[C@H](C)NC(=O)c1cnc([N-]S(=O)(=O)c2ccccc2)nc1 ZINC000006553225 440997961 /nfs/dbraw/zinc/99/79/61/440997961.db2.gz YHQJEBOVSCUBMZ-NSHDSACASA-N -1 0 334.401 1.806 40 0 EDABRM CCOC(=O)c1nn2c([n-]1)nc(CSc1ccccn1)cc2=O ZINC000010157031 441110835 /nfs/dbraw/zinc/11/08/35/441110835.db2.gz MTRVOVNZIRJFFX-UHFFFAOYSA-N -1 0 331.357 1.282 40 0 EDABRM O=C([O-])[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000013320893 441156947 /nfs/dbraw/zinc/15/69/47/441156947.db2.gz JEFKNEIGTPZOPI-MYZSUADSSA-N -1 0 346.383 1.311 40 0 EDABRM NC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(C(=O)[O-])c2)cc1 ZINC000013362369 441158119 /nfs/dbraw/zinc/15/81/19/441158119.db2.gz YFAZALMHPXQUAJ-UHFFFAOYSA-N -1 0 338.316 1.424 40 0 EDABRM O=C([O-])[C@H]1CS[C@@H](CC(=O)Nc2cccc(Cl)c2)C(=O)N1 ZINC000013636865 441162885 /nfs/dbraw/zinc/16/28/85/441162885.db2.gz ZSMVOFTXFXRUEK-ZJUUUORDSA-N -1 0 328.777 1.353 40 0 EDABRM CC(C)(C)OC(=O)N[C@H](CNc1ccccc1[N+](=O)[O-])C(=O)[O-] ZINC000034571812 441599212 /nfs/dbraw/zinc/59/92/12/441599212.db2.gz YKEQILJFMVLPPY-SNVBAGLBSA-N -1 0 325.321 1.985 40 0 EDABRM Cc1csc([N-]S(=O)(=O)c2cc3oc(=O)[nH]c3cc2C)n1 ZINC000223322781 443088211 /nfs/dbraw/zinc/08/82/11/443088211.db2.gz HMTMKFQDGRCROB-UHFFFAOYSA-N -1 0 325.371 1.995 40 0 EDABRM Cc1cc(=O)[nH]c([C@@H]2CN(Cc3ccccc3C(=O)[O-])CCO2)n1 ZINC000257341111 443155353 /nfs/dbraw/zinc/15/53/53/443155353.db2.gz ZIWADRULFPTKCS-AWEZNQCLSA-N -1 0 329.356 1.762 40 0 EDABRM O=C([O-])CNc1nc(Nc2ccccc2F)cc(C(F)(F)F)n1 ZINC000329008062 444443448 /nfs/dbraw/zinc/44/34/48/444443448.db2.gz LNUJXTIQBPBNNK-UHFFFAOYSA-N -1 0 330.241 1.718 40 0 EDABRM CC[C@@H](C)NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)[O-])c1 ZINC000217561500 535602576 /nfs/dbraw/zinc/60/25/76/535602576.db2.gz XUXFJLBUXXRALP-LLVKDONJSA-N -1 0 342.417 1.298 40 0 EDABRM COCCCNc1ccc(C(=O)[O-])cc1S(=O)(=O)NC1CC1 ZINC000217440945 536591838 /nfs/dbraw/zinc/59/18/38/536591838.db2.gz FQTKFWBNBFDOJR-UHFFFAOYSA-N -1 0 328.390 1.274 40 0 EDABRM O=C([O-])c1cc(S(=O)(=O)NCCO)ccc1NC1CCCC1 ZINC000217589306 241261042 /nfs/dbraw/zinc/26/10/42/241261042.db2.gz AQIBFGNTKXEQTP-UHFFFAOYSA-N -1 0 328.390 1.010 40 0 EDABRM COCCCNS(=O)(=O)c1cc(C(=O)[O-])ccc1NC1CC1 ZINC000217468294 241253332 /nfs/dbraw/zinc/25/33/32/241253332.db2.gz QZEQOSLIQDJXNL-UHFFFAOYSA-N -1 0 328.390 1.274 40 0 EDABRM CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccccc2)cc1 ZINC000004749206 210268604 /nfs/dbraw/zinc/26/86/04/210268604.db2.gz ORKHUTZSMRQDSU-UHFFFAOYSA-N -1 0 348.380 1.925 40 0 EDABRM COc1cc2c(c3oc(=O)cc(CCC(=O)[O-])c13)[C@@H]1CC(=O)O[C@H]1O2 ZINC000001592474 295031787 /nfs/dbraw/zinc/03/17/87/295031787.db2.gz SOGRHNDZGHUMHI-WNWIJWBNSA-N -1 0 346.291 1.568 40 0 EDABRM Cc1ccc2c(c1)[C@H]1c3sc(=O)[nH]c3S[C@@H](C(=O)[O-])[C@@H]1C(=O)O2 ZINC000004291886 301912538 /nfs/dbraw/zinc/91/25/38/301912538.db2.gz UYRFTBAPGVYECQ-FXPVBKGRSA-N -1 0 349.389 1.971 40 0 EDABRM Cc1nc2cc([C@@H]3CCCN3C(=O)c3cnccn3)[n-]n2c(=O)c1C ZINC000012336949 441131713 /nfs/dbraw/zinc/13/17/13/441131713.db2.gz ZEMXPSAFXDVSFY-AWEZNQCLSA-N -1 0 338.371 1.819 40 0 EDABRM COc1ccc(-c2ncc(C(=O)[O-])c(N3CCOCC3)n2)cc1OC ZINC000049469340 441358483 /nfs/dbraw/zinc/35/84/83/441358483.db2.gz CTUBAEIBQYKLLK-UHFFFAOYSA-N -1 0 345.355 1.696 40 0 EDABRM CCOC(=O)C1=C(CSc2ccccc2C(=O)[O-])CC(=O)NC1 ZINC000027516676 441404431 /nfs/dbraw/zinc/40/44/31/441404431.db2.gz QEWXXNIAWRNMSD-UHFFFAOYSA-N -1 0 335.381 1.857 40 0 EDABRM CSc1nnc(C)n1[N-]C(=S)NC(=O)c1cccc(F)c1 ZINC000033528431 441596015 /nfs/dbraw/zinc/59/60/15/441596015.db2.gz OMUHMAKIJSNHOP-UHFFFAOYSA-N -1 0 325.394 1.706 40 0 EDABRM O=C([O-])[C@H]1CCCN(c2nccn(Cc3cccc(F)c3)c2=O)C1 ZINC000096530550 442146708 /nfs/dbraw/zinc/14/67/08/442146708.db2.gz POIMPSDDDNZOCX-ZDUSSCGKSA-N -1 0 331.347 1.732 40 0 EDABRM CC[C@H](C)NS(=O)(=O)c1cc(C(=O)[O-])ccc1N1CCOCC1 ZINC000217430825 443057002 /nfs/dbraw/zinc/05/70/02/443057002.db2.gz KBGIWYYKQVCCMY-NSHDSACASA-N -1 0 342.417 1.298 40 0 EDABRM COc1cc(Nc2cc(C3CC3)nc(NCC(=O)[O-])n2)cc(OC)c1 ZINC000328979642 444432710 /nfs/dbraw/zinc/43/27/10/444432710.db2.gz GIRRYYBZGOPZMK-UHFFFAOYSA-N -1 0 344.371 1.455 40 0 EDABRM O=C([O-])CNc1nc(NCc2cccnc2)cc(-c2ccccc2)n1 ZINC000328983618 444433389 /nfs/dbraw/zinc/43/33/89/444433389.db2.gz HHMHONWDJZSORS-UHFFFAOYSA-N -1 0 335.367 1.491 40 0 EDABRM O=C([O-])COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 ZINC000003644727 210070800 /nfs/dbraw/zinc/07/08/00/210070800.db2.gz ZLWYFQNVNBEUBY-UHFFFAOYSA-N -1 0 335.381 1.671 40 0 EDABRM CCC[C@@H](C)Nc1ccc(S(=O)(=O)NCCO)cc1C(=O)[O-] ZINC000217591758 241261515 /nfs/dbraw/zinc/26/15/15/241261515.db2.gz SVUAMGNGVIRTEC-SNVBAGLBSA-N -1 0 330.406 1.256 40 0 EDABRM Cc1nccc(CN2C[C@@H](O)[C@H](Oc3cccc(C(=O)[O-])c3)C2)n1 ZINC000257211068 244150398 /nfs/dbraw/zinc/15/03/98/244150398.db2.gz BXKFWBXHWOKQFL-HZPDHXFCSA-N -1 0 329.356 1.107 40 0 EDABRM O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)N1CCN(c2ccccc2F)CC1 ZINC000006698806 304211362 /nfs/dbraw/zinc/21/13/62/304211362.db2.gz CZCGFUUYBSKBGL-GFOFROLCSA-N -1 0 344.386 1.997 40 0 EDABRM CCc1cc(=O)n2[n-]c([C@H]3CCCN3C(=O)c3cnccn3)cc2n1 ZINC000012276536 211333421 /nfs/dbraw/zinc/33/34/21/211333421.db2.gz XVQPNNWVLFUFJV-CQSZACIVSA-N -1 0 338.371 1.765 40 0 EDABRM C[C@]1(C(=O)[O-])CCN(C(=O)[C@H]2CCCN(C(=O)N3CCCC3)C2)C1 ZINC000262153559 139255717 /nfs/dbraw/zinc/25/57/17/139255717.db2.gz MANDBZKFYORLFG-GUYCJALGSA-N -1 0 337.420 1.237 40 0 EDABRM CN1CCN(Cc2ccc(-c3ccccc3C(=O)[O-])o2)C[C@@H]1C(N)=O ZINC000257325217 290047727 /nfs/dbraw/zinc/04/77/27/290047727.db2.gz WRYYQVRSRWYWGW-OAHLLOKOSA-N -1 0 343.383 1.246 40 0 EDABRM Cc1ccc2c(c1)[C@H]1c3sc(=O)[nH]c3S[C@H](C(=O)[O-])[C@@H]1C(=O)O2 ZINC000004291884 440913855 /nfs/dbraw/zinc/91/38/55/440913855.db2.gz UYRFTBAPGVYECQ-KKZNHRDASA-N -1 0 349.389 1.971 40 0 EDABRM CN(C)c1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccnc3)C2=O)o1 ZINC000006949331 441026577 /nfs/dbraw/zinc/02/65/77/441026577.db2.gz YCNBVPGCPZDCNQ-XYOKQWHBSA-N -1 0 326.312 1.407 40 0 EDABRM COCCc1nnc([N-]S(=O)(=O)Cc2cccc(C)c2)s1 ZINC000019235097 441255479 /nfs/dbraw/zinc/25/54/79/441255479.db2.gz HZQKSYNRTDQANW-UHFFFAOYSA-N -1 0 327.431 1.977 40 0 EDABRM CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)[N-]c2cccnc2)s1 ZINC000225057187 443099428 /nfs/dbraw/zinc/09/94/28/443099428.db2.gz QIPVHKSMMMCUDG-UHFFFAOYSA-N -1 0 341.418 1.719 40 0 EDABRM C[N-]S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 ZINC000223078217 443084404 /nfs/dbraw/zinc/08/44/04/443084404.db2.gz OUMCPPXZARYRRH-UHFFFAOYSA-N -1 0 332.794 1.352 40 0 EDABRM O=C(CCc1cc(=O)[n-]o1)N1CC[C@@](O)(COc2ccccc2)C1 ZINC000585277503 448724620 /nfs/dbraw/zinc/72/46/20/448724620.db2.gz VYSURJDZVFPHTO-KRWDZBQOSA-N -1 0 332.356 1.355 40 0 EDABRM Cc1cc2nc([C@H](C)NC(=O)c3cc(C)c(C)[nH]c3=O)cc(=O)n2[n-]1 ZINC000100217847 219094884 /nfs/dbraw/zinc/09/48/84/219094884.db2.gz RPZQBONLCCKUGS-NSHDSACASA-N -1 0 341.371 1.539 40 0 EDABRM CCC[C@@H](C)Nc1ccc(S(=O)(=O)NCCCO)cc1C(=O)[O-] ZINC000217595521 241262141 /nfs/dbraw/zinc/26/21/41/241262141.db2.gz UJNKWQFHCCRYME-LLVKDONJSA-N -1 0 344.433 1.646 40 0 EDABRM COCCNS(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)[O-])c1 ZINC000217598581 241262816 /nfs/dbraw/zinc/26/28/16/241262816.db2.gz YXUAKYNFCGGHTD-UHFFFAOYSA-N -1 0 342.417 1.300 40 0 EDABRM CC(=O)Nc1cccc(OCc2nc(C)c(CC(=O)[O-])c(=O)[nH]2)c1 ZINC000217390645 241246499 /nfs/dbraw/zinc/24/64/99/241246499.db2.gz VBBWFCZJRYAQAT-UHFFFAOYSA-N -1 0 331.328 1.243 40 0 EDABRM O=C([O-])[C@@H]1[C@H]2C=C[C@@]3(O2)[C@H]2[C@@H]4CCO[C@@H]4c4ccccc4N2C(=O)[C@@H]13 ZINC000105369457 304159976 /nfs/dbraw/zinc/15/99/76/304159976.db2.gz ADBRMMHYTJFVFR-QBZJOEIRSA-N -1 0 339.347 1.517 40 0 EDABRM O=C([O-])[C@H]1[C@@H]2C=C[C@@H](O2)[C@H]1C(=O)Nc1ccccc1OC(F)F ZINC000035889640 304210035 /nfs/dbraw/zinc/21/00/35/304210035.db2.gz RALRHHSCMSKXTK-KXNHARMFSA-N -1 0 325.267 1.881 40 0 EDABRM O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CCN(c2ccccc2F)CC1 ZINC000005090820 135669778 /nfs/dbraw/zinc/66/97/78/135669778.db2.gz YIHVHEGAAFLWJZ-QXSJWSMHSA-N -1 0 348.374 1.353 40 0 EDABRM COc1ccccc1[N-]S(=O)(=O)c1ccc(OCC(N)=O)cc1 ZINC000223297379 443088173 /nfs/dbraw/zinc/08/81/73/443088173.db2.gz HACLUXWJQCQTAA-UHFFFAOYSA-N -1 0 336.369 1.360 40 0 EDABRM O=C([O-])CNc1nc(Nc2cccc(F)c2F)cc(C(F)(F)F)n1 ZINC000328967246 444426914 /nfs/dbraw/zinc/42/69/14/444426914.db2.gz CSAOFLZJRXALFC-UHFFFAOYSA-N -1 0 348.231 1.858 40 0 EDABRM O=C([O-])CNc1nc(NC[C@@H]2CCCO2)cc(-c2ccccc2)n1 ZINC000329033707 444452985 /nfs/dbraw/zinc/45/29/85/444452985.db2.gz QUUQYHZNQYPWNM-ZDUSSCGKSA-N -1 0 328.372 1.075 40 0 EDABRM Cn1nc(-c2ccncc2)c(I)c1C(=O)[O-] ZINC000409444083 447685955 /nfs/dbraw/zinc/68/59/55/447685955.db2.gz ZSFHJKYUGZBYCK-UHFFFAOYSA-N -1 0 329.097 1.785 40 0 EDABRM O=C([O-])c1ccc(C(=O)N2CCC[C@H]2C(=O)Nc2nccs2)cn1 ZINC000642295965 451855520 /nfs/dbraw/zinc/85/55/20/451855520.db2.gz IVJJKWWCLFWRFS-NSHDSACASA-N -1 0 346.368 1.480 40 0 EDABRM CCOC(=O)c1ccc(NC(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@H]2O3)cc1 ZINC000169295060 528237422 /nfs/dbraw/zinc/23/74/22/528237422.db2.gz GZJXQUIAUKSDDS-DGAVXFQQSA-N -1 0 331.324 1.456 40 0 EDABRM COC(=O)Cc1cnc(NC(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-])s1 ZINC000004197536 210143079 /nfs/dbraw/zinc/14/30/79/210143079.db2.gz NJTABUOLHYYUDX-FCMYFTRRSA-N -1 0 338.385 1.544 40 0 EDABRM CC(=O)Nc1nnc(S(=O)(=O)[N-]c2cccc(C(C)=O)c2)s1 ZINC000036182863 213075617 /nfs/dbraw/zinc/07/56/17/213075617.db2.gz UDEOVVWWYIPBGQ-UHFFFAOYSA-N -1 0 340.386 1.500 40 0 EDABRM Cc1nn(C)cc1S(=O)(=O)[N-]c1cccc(N2CCCC2=O)c1 ZINC000012117106 211295632 /nfs/dbraw/zinc/29/56/32/211295632.db2.gz VVGZQXZYXYZNRB-UHFFFAOYSA-N -1 0 334.401 1.656 40 0 EDABRM O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](O)Cc1ccccc1 ZINC000002561150 440864837 /nfs/dbraw/zinc/86/48/37/440864837.db2.gz AJVFRMRGYXQCPD-HOTGVXAUSA-N -1 0 329.352 1.108 40 0 EDABRM CSc1nnc(C)n1[N-]C(=S)NC(=O)c1ccc(F)cc1 ZINC000033563731 441596386 /nfs/dbraw/zinc/59/63/86/441596386.db2.gz PAMJWLSGEKXYEF-UHFFFAOYSA-N -1 0 325.394 1.706 40 0 EDABRM CC(=O)O[C@@H]1C[C@H](C(C)(C)O)O[C@@H]2CC[C@](C)(O)[C@H](C(=O)[O-])[C@]12C ZINC000252516248 443040153 /nfs/dbraw/zinc/04/01/53/443040153.db2.gz QRCCFDIDLFCYHO-VXIFJJJUSA-N -1 0 344.404 1.098 40 0 biogenic,in-vitro EDABRM CC(C)(C)OC(=O)N[C@H](Cn1nccc1Br)C(=O)[O-] ZINC000228972626 443125832 /nfs/dbraw/zinc/12/58/32/443125832.db2.gz HMCNTRYMKTVNKJ-SSDOTTSWSA-N -1 0 334.170 1.624 40 0 EDABRM O=C([O-])CNc1nc(NCCc2ccccc2)cc(C(F)(F)F)n1 ZINC000329029088 444450556 /nfs/dbraw/zinc/45/05/56/444450556.db2.gz PXEXXLWTXNQRKC-UHFFFAOYSA-N -1 0 340.305 1.490 40 0 EDABRM Cc1c(I)c(-c2cccnc2)nn1CC(=O)[O-] ZINC000409443917 447685342 /nfs/dbraw/zinc/68/53/42/447685342.db2.gz WOJSUUCUWLKMGE-UHFFFAOYSA-N -1 0 343.124 1.943 40 0 EDABRM CS(=O)(=O)c1ccc2nc(N3C[C@@H](C(=O)[O-])CC3=O)sc2c1 ZINC000585122798 448701015 /nfs/dbraw/zinc/70/10/15/448701015.db2.gz LJSSZPWKYMJWIW-ZETCQYMHSA-N -1 0 340.382 1.137 40 0 EDABRM Cc1cc(C)n(CC(=O)N[C@H](C)c2cc(=O)n3[n-]c(C)cc3n2)n1 ZINC000100217836 219095153 /nfs/dbraw/zinc/09/51/53/219095153.db2.gz VAIJCYGPYSMOHI-GFCCVEGCSA-N -1 0 328.376 1.434 40 0 EDABRM CC(C)(C)Nc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCCO ZINC000217460800 241250981 /nfs/dbraw/zinc/25/09/81/241250981.db2.gz WRWOWNLKHZEEPV-UHFFFAOYSA-N -1 0 330.406 1.256 40 0 EDABRM CCn1nc([N-]S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1C ZINC000012117089 211295582 /nfs/dbraw/zinc/29/55/82/211295582.db2.gz FENTYWBKDYZZCA-UHFFFAOYSA-N -1 0 336.373 1.343 40 0 EDABRM CCCCC[C@H](O)/C=C/[C@H]1O[C@@H](O)C[C@H](O)[C@@H]1C/C=C\CC(=O)[O-] ZINC000008860486 211011918 /nfs/dbraw/zinc/01/19/18/211011918.db2.gz RJHNVFKNIJQTQF-JORIIADHSA-N -1 0 342.432 1.989 40 0 endogenous,in-man EDABRM COc1ccc(-c2nc(N)nc3c2CN(CCC(=O)[O-])C3=O)cc1 ZINC000001725298 440852361 /nfs/dbraw/zinc/85/23/61/440852361.db2.gz AJFWNCANXQPRLI-UHFFFAOYSA-N -1 0 328.328 1.165 40 0 EDABRM CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCC(=O)[O-] ZINC000005820797 440969764 /nfs/dbraw/zinc/96/97/64/440969764.db2.gz DNKGWNLXBRCUCF-NLOSNHEGSA-N -1 0 342.432 1.666 40 0 in-vitro EDABRM CCN1CCN(c2nn(-c3ccc(C)cc3C)nc2C(=O)[O-])CC1 ZINC000256049096 443116041 /nfs/dbraw/zinc/11/60/41/443116041.db2.gz YDPDMVZSTHDOLI-UHFFFAOYSA-N -1 0 329.404 1.724 40 0 EDABRM O=C(c1cncs1)N1CCC(c2cc(=O)n3[n-]ccc3n2)CC1 ZINC000257342102 443155645 /nfs/dbraw/zinc/15/56/45/443155645.db2.gz ZNCMWHLXUHCUPO-UHFFFAOYSA-N -1 0 329.385 1.911 40 0 EDABRM Cc1ccccc1Nc1cc(C(F)(F)F)nc(NCC(=O)[O-])n1 ZINC000328976537 444431972 /nfs/dbraw/zinc/43/19/72/444431972.db2.gz FOJUWOHLBNXJLJ-UHFFFAOYSA-N -1 0 326.278 1.888 40 0 EDABRM O=C([O-])CN1CC[C@H](Oc2ccc(F)cc2Br)C1=O ZINC000663218783 453730771 /nfs/dbraw/zinc/73/07/71/453730771.db2.gz HEAWVADVNHCNAI-JTQLQIEISA-N -1 0 332.125 1.653 40 0 EDABRM CC(=O)N1CC[C@@H](Cc2nccnc2-c2cncc(C(=O)[O-])c2)C1 ZINC000257330253 534809199 /nfs/dbraw/zinc/80/91/99/534809199.db2.gz XNPNIFJKMHSEIY-LBPRGKRZSA-N -1 0 326.356 1.648 40 0 EDABRM CCCNS(=O)(=O)c1cc(C(=O)[O-])ccc1NC[C@H]1CCCO1 ZINC000217414265 535179457 /nfs/dbraw/zinc/17/94/57/535179457.db2.gz STLHXNAJKYSGMF-GFCCVEGCSA-N -1 0 342.417 1.664 40 0 EDABRM O=C([O-])[C@@H]1[C@@H](C(=O)Nc2ccccc2OC(F)F)[C@H]2C=C[C@@H]1O2 ZINC000035889642 213051761 /nfs/dbraw/zinc/05/17/61/213051761.db2.gz RALRHHSCMSKXTK-RHYQMDGZSA-N -1 0 325.267 1.881 40 0 EDABRM CC(C)(C)NS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCCO ZINC000217433582 241250530 /nfs/dbraw/zinc/25/05/30/241250530.db2.gz UUAHEIVMUNOJHU-UHFFFAOYSA-N -1 0 330.406 1.256 40 0 EDABRM O=C([O-])c1ccc(NCCO)c(S(=O)(=O)NC2CCCCC2)c1 ZINC000217447722 241250681 /nfs/dbraw/zinc/25/06/81/241250681.db2.gz KGYDIDVEYKRHBQ-UHFFFAOYSA-N -1 0 342.417 1.400 40 0 EDABRM CCNS(=O)(=O)c1ccc(NC[C@H]2CCCO2)c(C(=O)[O-])c1 ZINC000217540182 241257510 /nfs/dbraw/zinc/25/75/10/241257510.db2.gz AOSYYPVLZCJFDN-SNVBAGLBSA-N -1 0 328.390 1.274 40 0 EDABRM CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(COC)C(=O)[O-] ZINC000218447220 241324598 /nfs/dbraw/zinc/32/45/98/241324598.db2.gz LTQODGRBUJRCGA-YRGRVCCFSA-N -1 0 332.805 1.958 40 0 EDABRM CC(C)n1ccnc1CN1C[C@@H](O)[C@H](Oc2cccc(C(=O)[O-])c2)C1 ZINC000257252399 244272512 /nfs/dbraw/zinc/27/25/12/244272512.db2.gz JURCIPKJNBPZCH-HZPDHXFCSA-N -1 0 345.399 1.786 40 0 EDABRM O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CCN(c2ccccc2)CC1 ZINC000004151180 304210702 /nfs/dbraw/zinc/21/07/02/304210702.db2.gz VQJTVMMIYKOCSX-QXSJWSMHSA-N -1 0 330.384 1.213 40 0 EDABRM CS(=O)(=O)N1CCC[C@@H]1c1ccc(-c2cncc(C(=O)[O-])c2)cn1 ZINC000257341148 295519939 /nfs/dbraw/zinc/51/99/39/295519939.db2.gz ZJAKWZVVKYFYIM-OAHLLOKOSA-N -1 0 347.396 1.938 40 0 EDABRM CCCCC[C@H](O)/C=C/[C@H]1O[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\CC(=O)[O-] ZINC000027642776 441410721 /nfs/dbraw/zinc/41/07/21/441410721.db2.gz RJHNVFKNIJQTQF-YFQSETHPSA-N -1 0 342.432 1.989 40 0 in-vitro EDABRM Cc1ccsc1C(=O)N1CC[C@@H](N2CCOCC2)C[C@@H]1C(=O)[O-] ZINC000096069100 442017765 /nfs/dbraw/zinc/01/77/65/442017765.db2.gz FOPIHQXOSDJNPL-CHWSQXEVSA-N -1 0 338.429 1.447 40 0 EDABRM O=C([O-])[C@H]1CCCN(c2nccn(Cc3ccc(F)cc3)c2=O)C1 ZINC000096530555 442146870 /nfs/dbraw/zinc/14/68/70/442146870.db2.gz KZFCNXUZEPIKQV-ZDUSSCGKSA-N -1 0 331.347 1.732 40 0 EDABRM O=C([O-])CNc1nc(NCCc2ccccn2)cc(-c2ccccc2)n1 ZINC000329067638 444463070 /nfs/dbraw/zinc/46/30/70/444463070.db2.gz YJRAMURQXGDRFY-UHFFFAOYSA-N -1 0 349.394 1.534 40 0 EDABRM CCn1nc(-c2cnccn2)c(I)c1C(=O)[O-] ZINC000409443109 447685561 /nfs/dbraw/zinc/68/55/61/447685561.db2.gz HDGSKQJQNIJVST-UHFFFAOYSA-N -1 0 344.112 1.663 40 0 EDABRM CC(C)C(=O)Nc1nnc(S(=O)(=O)[N-]Cc2ccccc2)s1 ZINC000224797676 485812006 /nfs/dbraw/zinc/81/20/06/485812006.db2.gz SXHZXXUVGSCOGZ-UHFFFAOYSA-N -1 0 340.430 1.611 40 0 EDABRM CC[C@@H](C)NS(=O)(=O)c1ccc(N[C@@H](C)COC)c(C(=O)[O-])c1 ZINC000217562783 535602308 /nfs/dbraw/zinc/60/23/08/535602308.db2.gz LUCUMSPKGPJKOI-MNOVXSKESA-N -1 0 344.433 1.908 40 0 EDABRM O=C([O-])[C@H](O)[C@H](O)C(=O)N(Cc1ccccc1)Cc1ccccc1 ZINC000098088251 219081752 /nfs/dbraw/zinc/08/17/52/219081752.db2.gz QHERASGNOTZQLN-JKSUJKDBSA-N -1 0 329.352 1.022 40 0 EDABRM COc1ccc(N2C(=O)[C@@H]3C(C(=O)c4ccco4)=NOC3=C2[O-])cc1 ZINC000100355166 219097482 /nfs/dbraw/zinc/09/74/82/219097482.db2.gz KSPXJRDIKWFAOB-IUODEOHRSA-N -1 0 340.291 1.415 40 0 EDABRM O=C([O-])C1=C[C@@H](c2ccccc2)c2c(=O)[nH]c(N3CCCC3)nc2N1 ZINC000102277083 304036008 /nfs/dbraw/zinc/03/60/08/304036008.db2.gz KWAXHKYOKWSHOS-LBPRGKRZSA-N -1 0 338.367 1.896 40 0 EDABRM O=C([O-])[C@H]1[C@@H]2C=C[C@@H](O2)[C@H]1C(=O)Nc1ccc(OC(F)F)cc1 ZINC000035898136 213051462 /nfs/dbraw/zinc/05/14/62/213051462.db2.gz NYHRDAWQJHASMR-KXNHARMFSA-N -1 0 325.267 1.881 40 0 EDABRM COc1ccc(/C=C(\NC(C)=O)C(=O)NCCCCCC(=O)[O-])cc1 ZINC000033895471 212966879 /nfs/dbraw/zinc/96/68/79/212966879.db2.gz PUJJFYRIUAKNBK-VBKFSLOCSA-N -1 0 348.399 1.933 40 0 EDABRM CC[C@@H](C)Nc1ccc(S(=O)(=O)N[C@@H](C)COC)cc1C(=O)[O-] ZINC000217663015 241267287 /nfs/dbraw/zinc/26/72/87/241267287.db2.gz LZJNNPABPAVNCD-MNOVXSKESA-N -1 0 344.433 1.908 40 0 EDABRM CC[C@@H](C)NS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCCOC ZINC000217428651 241249134 /nfs/dbraw/zinc/24/91/34/241249134.db2.gz QYNHEBGKCMBDEJ-LLVKDONJSA-N -1 0 344.433 1.910 40 0 EDABRM COCc1cc(Cl)cc(S(=O)(=O)N[C@@H](C(=O)[O-])C(C)C)c1 ZINC000262324633 139270331 /nfs/dbraw/zinc/27/03/31/139270331.db2.gz SWUFHCNFKQSXDU-GFCCVEGCSA-N -1 0 335.809 1.874 40 0 EDABRM CC(C)C[C@@H](NS(=O)(=O)c1ccc2c(c1)CCCC2=O)C(=O)[O-] ZINC000263217138 139328882 /nfs/dbraw/zinc/32/88/82/139328882.db2.gz PUNHMVFRPZYPOQ-CQSZACIVSA-N -1 0 339.413 1.983 40 0 EDABRM Cc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccccc3)[C@]2(CO)C(=O)[O-])cc1 ZINC000242574964 257683987 /nfs/dbraw/zinc/68/39/87/257683987.db2.gz NMHKLPFJRRCWTJ-SOLBZPMBSA-N -1 0 346.404 1.998 40 0 EDABRM COc1ccc(-n2cccc2/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1 ZINC000004935001 257868392 /nfs/dbraw/zinc/86/83/92/257868392.db2.gz AVIYCXFQZQTHPC-NTEUORMPSA-N -1 0 341.323 1.463 40 0 EDABRM CS(=O)(=O)C1C(=O)C(=O)N(CCCC(=O)[O-])[C@H]1c1ccccc1 ZINC000022022938 295478323 /nfs/dbraw/zinc/47/83/23/295478323.db2.gz FSJPDHBGNBBFDI-LBPRGKRZSA-N -1 0 339.369 1.249 40 0 EDABRM CC(C)Cn1cnc(S(=O)(=O)N[C@@H](C(=O)[O-])c2cccs2)c1 ZINC000547868852 306114163 /nfs/dbraw/zinc/11/41/63/306114163.db2.gz RZLAWENTYLMAOP-GFCCVEGCSA-N -1 0 343.430 1.705 40 0 EDABRM Nc1nccnc1[C@@H]1CN(Cc2ccccc2OCC(=O)[O-])CCO1 ZINC000257288090 443132705 /nfs/dbraw/zinc/13/27/05/443132705.db2.gz PSTMOPHENULWKZ-AWEZNQCLSA-N -1 0 344.371 1.096 40 0 EDABRM COC(=O)c1ccc(Nc2cc(C3CC3)nc(NCC(=O)[O-])n2)cc1 ZINC000329030778 444451496 /nfs/dbraw/zinc/45/14/96/444451496.db2.gz QGLZUZYMUWJGET-UHFFFAOYSA-N -1 0 342.355 2.381 40 0 EDABRM CCN1C[C@@H](C(=O)[O-])C(=O)c2cc(F)c(N3CCN(C)CC3)cc21 ZINC000584577507 448575550 /nfs/dbraw/zinc/57/55/50/448575550.db2.gz KMJYAKINQBFYMD-GFCCVEGCSA-N -1 0 335.379 1.301 40 0 EDABRM CCc1noc2ncc(C(=O)NC3(CC(=O)[O-])CCOCC3)cc12 ZINC000663122942 453693914 /nfs/dbraw/zinc/69/39/14/453693914.db2.gz QTGKCSMSJHRXII-UHFFFAOYSA-N -1 0 333.344 1.539 40 0 EDABRM COC[C@@H](C)NS(=O)(=O)c1ccc(NC(C)(C)C)c(C(=O)[O-])c1 ZINC000217663372 536553295 /nfs/dbraw/zinc/55/32/95/536553295.db2.gz MBFQHISHXGMAQU-SNVBAGLBSA-N -1 0 344.433 1.908 40 0 EDABRM CCc1c(C)[n-]n2c1nc([C@@H]1CCN(C(=O)c3cc[nH]n3)C1)cc2=O ZINC000100727961 219105026 /nfs/dbraw/zinc/10/50/26/219105026.db2.gz JTPLZPQJARZDKM-LLVKDONJSA-N -1 0 340.387 1.659 40 0 EDABRM C[C@]1(c2ccc(F)cc2Br)NC(=O)N(CC(=O)[O-])C1=O ZINC000227198926 539866390 /nfs/dbraw/zinc/86/63/90/539866390.db2.gz RMJJWLKZYDWPJX-GFCCVEGCSA-N -1 0 345.124 1.440 40 0 EDABRM COC[C@H](C)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)[O-] ZINC000217566866 241261032 /nfs/dbraw/zinc/26/10/32/241261032.db2.gz GWYQXKITUBJKPD-JTQLQIEISA-N -1 0 344.433 1.908 40 0 EDABRM CCC[C@H](C)Nc1ccc(S(=O)(=O)NCCCO)cc1C(=O)[O-] ZINC000217595605 241262809 /nfs/dbraw/zinc/26/28/09/241262809.db2.gz UJNKWQFHCCRYME-NSHDSACASA-N -1 0 344.433 1.646 40 0 EDABRM CC[C@@H](C)Nc1ccc(C(=O)[O-])cc1S(=O)(=O)N[C@H](C)COC ZINC000217529402 241254945 /nfs/dbraw/zinc/25/49/45/241254945.db2.gz KIYIMOGBROJIAI-GHMZBOCLSA-N -1 0 344.433 1.908 40 0 EDABRM Cc1cc2nc(C3CCN(C(=O)c4ccnn4C)CC3)cc(=O)n2[n-]1 ZINC000257202009 244122229 /nfs/dbraw/zinc/12/22/29/244122229.db2.gz AKCHEQNBOIGFAC-UHFFFAOYSA-N -1 0 340.387 1.497 40 0 EDABRM Cc1cc(=O)n2[n-]c([C@H]3CCCN3C(=O)c3cncc(O)c3)cc2n1 ZINC000012337026 211350866 /nfs/dbraw/zinc/35/08/66/211350866.db2.gz XYKDKNMAUKHBJC-CQSZACIVSA-N -1 0 339.355 1.821 40 0 EDABRM CCS(=O)(=O)c1ccc(CC(=O)N2CCC[C@@H](C(=O)[O-])C2)cc1 ZINC000261816562 139228575 /nfs/dbraw/zinc/22/85/75/139228575.db2.gz NEDAIKCVTXUIGW-CYBMUJFWSA-N -1 0 339.413 1.346 40 0 EDABRM O=C([O-])[C@H](OC(=O)CNC(=O)c1ccccc1)c1ccc(F)cc1 ZINC000006514624 210644371 /nfs/dbraw/zinc/64/43/71/210644371.db2.gz ZPGGRVCGOMUFDI-OAHLLOKOSA-N -1 0 331.299 1.925 40 0 EDABRM CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@]1(COC)C(=O)[O-] ZINC000242495404 257684349 /nfs/dbraw/zinc/68/43/49/257684349.db2.gz GDXYXEFNQZLUFE-GUTXKFCHSA-N -1 0 328.386 1.313 40 0 EDABRM Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1 ZINC000003254855 440893675 /nfs/dbraw/zinc/89/36/75/440893675.db2.gz NKPQHEFWNDKYCV-UHFFFAOYSA-N -1 0 346.368 1.675 40 0 EDABRM COc1ccc(COC(=O)N[C@H](CC[S@@](C)=O)C(=O)[O-])cc1 ZINC000005641258 440963176 /nfs/dbraw/zinc/96/31/76/440963176.db2.gz GEKCUILAWRQQHC-IPQOISQHSA-N -1 0 329.374 1.143 40 0 EDABRM CCN1CCN(c2nn(-c3cccc(OC)c3)nc2C(=O)[O-])CC1 ZINC000256045898 443115120 /nfs/dbraw/zinc/11/51/20/443115120.db2.gz BOZXDJAWDRJECI-UHFFFAOYSA-N -1 0 331.376 1.116 40 0 EDABRM Cn1nc(CC(=O)N(CC(=O)[O-])C2CCOCC2)c2ccccc21 ZINC000580311931 322035238 /nfs/dbraw/zinc/03/52/38/322035238.db2.gz XACVMFVGVWJEJM-UHFFFAOYSA-N -1 0 331.372 1.208 40 0 EDABRM COC[C@@H](C)Nc1ccc(S(=O)(=O)NCC(C)C)cc1C(=O)[O-] ZINC000217556093 536554115 /nfs/dbraw/zinc/55/41/15/536554115.db2.gz IKQOKGZGMLOCTP-LLVKDONJSA-N -1 0 344.433 1.766 40 0 EDABRM Cc1cc2nc([C@H](C)NC(=O)[C@H](C)n3nccc3C)cc(=O)n2[n-]1 ZINC000100217860 219095415 /nfs/dbraw/zinc/09/54/15/219095415.db2.gz VIWUQFVDEBQHCG-RYUDHWBXSA-N -1 0 328.376 1.687 40 0 EDABRM CCc1c(C)[n-]n2c1nc([C@H]1CCN(C(=O)c3cc[nH]n3)C1)cc2=O ZINC000100727963 219104908 /nfs/dbraw/zinc/10/49/08/219104908.db2.gz JTPLZPQJARZDKM-NSHDSACASA-N -1 0 340.387 1.659 40 0 EDABRM CC(=O)Nc1ccc(S(=O)(=O)[N-]C(=O)NCCC(C)C)cc1 ZINC000001727004 209788063 /nfs/dbraw/zinc/78/80/63/209788063.db2.gz KEWFGZIVHPGASN-UHFFFAOYSA-N -1 0 327.406 1.679 40 0 EDABRM O=C([O-])[C@@H]1CS[C@@H](Cc2ccccc2Br)C(=O)N1 ZINC000062712278 304137772 /nfs/dbraw/zinc/13/77/72/304137772.db2.gz OIAOEBVYBRZTER-UWVGGRQHSA-N -1 0 330.203 1.676 40 0 EDABRM O=C([O-])[C@H]1CS[C@@H](CC(=O)Nc2ccccc2Cl)C(=O)N1 ZINC000020635099 212158313 /nfs/dbraw/zinc/15/83/13/212158313.db2.gz BPADCFRPGPKVHC-ZJUUUORDSA-N -1 0 328.777 1.353 40 0 EDABRM O=C([O-])[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)N1CCN(c2ccccc2F)CC1 ZINC000222421999 304155354 /nfs/dbraw/zinc/15/53/54/304155354.db2.gz CZCGFUUYBSKBGL-UWWPHRKUSA-N -1 0 344.386 1.997 40 0 EDABRM CN1C(=O)/C(=C/c2ccc(OCC(=O)[O-])c(Cl)c2)N(C)C1=S ZINC000409031095 257881858 /nfs/dbraw/zinc/88/18/58/257881858.db2.gz ITVHZEKMHZWBAY-POHAHGRESA-N -1 0 340.788 1.833 40 0 EDABRM CC(C)Cc1cc(C(=O)[O-])n(-c2ccc(N3CCOCC3)nn2)n1 ZINC000010151813 135688710 /nfs/dbraw/zinc/68/87/10/135688710.db2.gz OWWDRMSGBXSFPI-UHFFFAOYSA-N -1 0 331.376 1.396 40 0 EDABRM Cc1nc(CCC(=O)[O-])cc([C@@H]2CCCCN2S(C)(=O)=O)n1 ZINC000072363402 302585189 /nfs/dbraw/zinc/58/51/89/302585189.db2.gz PYGHJFZGANUPDQ-ZDUSSCGKSA-N -1 0 327.406 1.289 40 0 EDABRM CCCCC[C@H](O)/C=C/[C@H]1O[C@@H](O)C[C@@H](O)[C@H]1C/C=C\CC(=O)[O-] ZINC000043772446 440797065 /nfs/dbraw/zinc/79/70/65/440797065.db2.gz RJHNVFKNIJQTQF-OVZQOQDDSA-N -1 0 342.432 1.989 40 0 in-vitro EDABRM COc1ccc(CCNC(=O)[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])cc1OC ZINC000005918304 440973076 /nfs/dbraw/zinc/97/30/76/440973076.db2.gz PSAOHKALWYJJHB-VRKREXBASA-N -1 0 349.383 1.241 40 0 EDABRM CCC(=O)N1CCN(c2ccccc2[C@H]2C[C@@H](C(=O)[O-])CC2=O)CC1 ZINC000057328010 441109329 /nfs/dbraw/zinc/10/93/29/441109329.db2.gz LDSLACXRXNYJAA-UKRRQHHQSA-N -1 0 344.411 1.893 40 0 EDABRM O=C([O-])[C@@H]1CS[C@H](Cc2ccc(OC(F)(F)F)cc2)C(=O)N1 ZINC000062712263 441307997 /nfs/dbraw/zinc/30/79/97/441307997.db2.gz XXSLJOJLGNERDO-VHSXEESVSA-N -1 0 335.303 1.813 40 0 EDABRM Cc1cccc(S(=O)(=O)N2Cc3ncn(C)c3[C@H](C(=O)[O-])C2)c1 ZINC000096196743 442068908 /nfs/dbraw/zinc/06/89/08/442068908.db2.gz NZQUTNIRYWSUEC-GFCCVEGCSA-N -1 0 335.385 1.101 40 0 EDABRM O=S(=O)([O-])c1ccc(-c2cc3c(cc2O)S(=O)(=O)CO3)cc1 ZINC000255189525 443089274 /nfs/dbraw/zinc/08/92/74/443089274.db2.gz QJWSGYZKNGWZHI-UHFFFAOYSA-N -1 0 342.350 1.430 40 0 EDABRM Cc1ncccc1C(=O)N1C[C@@H](O)[C@H](Oc2ccc(C(=O)[O-])cc2)C1 ZINC000257294514 443134755 /nfs/dbraw/zinc/13/47/55/443134755.db2.gz QUMXLDMHDOCCNC-HZPDHXFCSA-N -1 0 342.351 1.353 40 0 EDABRM COc1ccc2c(c1)C[C@H](C(=O)Nc1cnn(CC(=O)[O-])c1)CO2 ZINC000647745440 452479332 /nfs/dbraw/zinc/47/93/32/452479332.db2.gz AFVBFHCOLMZKMO-NSHDSACASA-N -1 0 331.328 1.166 40 0 EDABRM CCc1ncnc(N2CCC(N3C[C@H](C(=O)[O-])CC3=O)CC2)c1F ZINC000650773701 452987078 /nfs/dbraw/zinc/98/70/78/452987078.db2.gz DBICPVYSDUUKIM-SNVBAGLBSA-N -1 0 336.367 1.080 40 0 EDABRM CC[C@H](C)NS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCCO ZINC000217428387 536170974 /nfs/dbraw/zinc/17/09/74/536170974.db2.gz GPBUOUFJDOQJJJ-JTQLQIEISA-N -1 0 330.406 1.256 40 0 EDABRM O=C([O-])c1cc(S(=O)(=O)NC2CC2)ccc1NC[C@H]1CCCO1 ZINC000217573238 241260466 /nfs/dbraw/zinc/26/04/66/241260466.db2.gz QDUANYSJYHMGET-LLVKDONJSA-N -1 0 340.401 1.416 40 0 EDABRM CCCCCNS(=O)(=O)c1ccc(NCCO)c(C(=O)[O-])c1 ZINC000217649056 241265815 /nfs/dbraw/zinc/26/58/15/241265815.db2.gz GPYOLLKAVAQKDN-UHFFFAOYSA-N -1 0 330.406 1.258 40 0 EDABRM CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@@]1(COC)C(=O)[O-] ZINC000218087569 241296070 /nfs/dbraw/zinc/29/60/70/241296070.db2.gz GDXYXEFNQZLUFE-UMVBOHGHSA-N -1 0 328.386 1.313 40 0 EDABRM Cn1nccc1C(=O)NCc1ncc(-c2ccccc2C(=O)[O-])cn1 ZINC000257215717 244166430 /nfs/dbraw/zinc/16/64/30/244166430.db2.gz CRHUUJXGHPYRLI-UHFFFAOYSA-N -1 0 337.339 1.505 40 0 EDABRM Cc1nc2cc([C@H]3CCCN3C(=O)c3cnccn3)[n-]n2c(=O)c1C ZINC000012336950 211350882 /nfs/dbraw/zinc/35/08/82/211350882.db2.gz ZEMXPSAFXDVSFY-CQSZACIVSA-N -1 0 338.371 1.819 40 0 EDABRM C[C@H]([NH2+][C@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000001854211 440854061 /nfs/dbraw/zinc/85/40/61/440854061.db2.gz LZFZMUMEGBBDTC-CFVMTHIKSA-N -1 0 348.399 1.126 40 0 EDABRM Cc1ccnc([C@@H]2CN(Cc3ccc(OCC(=O)[O-])cc3)CCO2)n1 ZINC000257279811 443128028 /nfs/dbraw/zinc/12/80/28/443128028.db2.gz OIGFEJWIQVGDTQ-INIZCTEOSA-N -1 0 343.383 1.822 40 0 EDABRM O=C1[N-]C(=O)/C(=C\c2cc(I)ccc2O)N1 ZINC000408721485 447679321 /nfs/dbraw/zinc/67/93/21/447679321.db2.gz IQPXYGCZBVICCH-QPJJXVBHSA-N -1 0 330.081 1.177 40 0 EDABRM COCCCNc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)[O-] ZINC000217572334 536593155 /nfs/dbraw/zinc/59/31/55/536593155.db2.gz ZSRSTKWXBIDEAG-UHFFFAOYSA-N -1 0 328.390 1.274 40 0 EDABRM CCOC(=O)c1nnn(-c2ccc(C(=O)[O-])cc2)c1C(=O)OCC ZINC000001736615 209789158 /nfs/dbraw/zinc/78/91/58/209789158.db2.gz UXECPVLJDQPXEY-UHFFFAOYSA-N -1 0 333.300 1.319 40 0 EDABRM O=C([O-])[C@@H](Cc1ccccc1)n1ccc2c(nnc3ccnn32)c1=O ZINC000040388076 213295720 /nfs/dbraw/zinc/29/57/20/213295720.db2.gz OOFWVHJJCBQRHT-CYBMUJFWSA-N -1 0 335.323 1.308 40 0 EDABRM CC[C@H](C)Nc1ccc(S(=O)(=O)NCCCOC)cc1C(=O)[O-] ZINC000217600082 241262957 /nfs/dbraw/zinc/26/29/57/241262957.db2.gz NGYCORXZFKSVNH-NSHDSACASA-N -1 0 344.433 1.910 40 0 EDABRM O=C([O-])CCC(=O)N1CCC[C@H]1c1ccnc(CN2CCOCC2)c1 ZINC000257269928 244374247 /nfs/dbraw/zinc/37/42/47/244374247.db2.gz MRZWYLPSQJHSNU-INIZCTEOSA-N -1 0 347.415 1.442 40 0 EDABRM CC(=O)NCCc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000079243078 217201552 /nfs/dbraw/zinc/20/15/52/217201552.db2.gz BWJRFTULVIDBNB-UHFFFAOYSA-N -1 0 325.415 1.623 40 0 EDABRM COc1cccc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)c1OC(C)C ZINC000408593787 250305278 /nfs/dbraw/zinc/30/52/78/250305278.db2.gz RGTBFIREQUYOCI-YRNVUSSQSA-N -1 0 334.328 1.460 40 0 EDABRM Cn1c(CN2CCOCC2)nnc1SCc1ccc(C(=O)[O-])cc1 ZINC000409202148 250309174 /nfs/dbraw/zinc/30/91/74/250309174.db2.gz PGXBFVOWXQSELA-UHFFFAOYSA-N -1 0 348.428 1.638 40 0 EDABRM O=C([O-])[C@@H]1CCCN(c2nccn(Cc3ccccc3F)c2=O)C1 ZINC000096530548 218882725 /nfs/dbraw/zinc/88/27/25/218882725.db2.gz SHBKQRORBVBZAN-CYBMUJFWSA-N -1 0 331.347 1.732 40 0 EDABRM COc1ccc(C)cc1S(=O)(=O)[N-]c1ccc(CC(N)=O)cc1 ZINC000013849644 441168033 /nfs/dbraw/zinc/16/80/33/441168033.db2.gz GCEWBRSJWHKMLJ-UHFFFAOYSA-N -1 0 334.397 1.832 40 0 EDABRM COc1ccc(Nc2cc(C3CC3)nc(NCC(=O)[O-])n2)cc1F ZINC000329067728 444463438 /nfs/dbraw/zinc/46/34/38/444463438.db2.gz YKJBLFDZAMDFJY-UHFFFAOYSA-N -1 0 332.335 1.586 40 0 EDABRM Cc1nc(N2CCC(NC(=O)OC(C)(C)C)CC2)ncc1C(=O)[O-] ZINC000409422498 447684576 /nfs/dbraw/zinc/68/45/76/447684576.db2.gz HBEVGLFVKCCYMN-UHFFFAOYSA-N -1 0 336.392 1.977 40 0 EDABRM CCc1ncnc(N2CCC(N3C[C@@H](C(=O)[O-])CC3=O)CC2)c1F ZINC000650773700 452987315 /nfs/dbraw/zinc/98/73/15/452987315.db2.gz DBICPVYSDUUKIM-JTQLQIEISA-N -1 0 336.367 1.080 40 0 EDABRM O=C([O-])[C@H]1C[C@@H](Nc2cc(-c3ccccc3)nc3ncnn32)[C@@H](O)C1 ZINC000662895830 453592017 /nfs/dbraw/zinc/59/20/17/453592017.db2.gz HKIXHLCQCYZPHR-YUTCNCBUSA-N -1 0 339.355 1.427 40 0 EDABRM COC[C@@H](C)NS(=O)(=O)c1cc(C(=O)[O-])ccc1NC1CC1 ZINC000217529984 536553057 /nfs/dbraw/zinc/55/30/57/536553057.db2.gz YEGJWXMHBPIGQO-SECBINFHSA-N -1 0 328.390 1.272 40 0 EDABRM CCCCCNS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCCO ZINC000217515422 535076680 /nfs/dbraw/zinc/07/66/80/535076680.db2.gz LNGAYJNZZBNRSW-UHFFFAOYSA-N -1 0 344.433 1.648 40 0 EDABRM O=C([O-])[C@@H]1[C@H]2C=C[C@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@H]13)O2 ZINC000003881884 210083675 /nfs/dbraw/zinc/08/36/75/210083675.db2.gz SGHPRHVRHUWVMB-OAFZBRQQSA-N -1 0 338.363 1.577 40 0 EDABRM NC(=O)c1cccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)[O-])c1 ZINC000039957041 213246223 /nfs/dbraw/zinc/24/62/23/213246223.db2.gz OVICVAJAEJVPLP-HNNXBMFYSA-N -1 0 342.351 1.708 40 0 EDABRM CC(C)NS(=O)(=O)c1cc(C(=O)[O-])ccc1NC[C@H]1CCCO1 ZINC000217417752 241248643 /nfs/dbraw/zinc/24/86/43/241248643.db2.gz CXHFEPNJUBGNBG-GFCCVEGCSA-N -1 0 342.417 1.662 40 0 EDABRM CCCCCNc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCO ZINC000217459606 241250640 /nfs/dbraw/zinc/25/06/40/241250640.db2.gz NVRFWMXVRGONBC-UHFFFAOYSA-N -1 0 330.406 1.258 40 0 EDABRM COCCCNS(=O)(=O)c1cc(C(=O)[O-])ccc1NCC(C)C ZINC000217467822 241252129 /nfs/dbraw/zinc/25/21/29/241252129.db2.gz XCKFUAXWQIBABF-UHFFFAOYSA-N -1 0 344.433 1.768 40 0 EDABRM CC[C@H](C)NS(=O)(=O)c1ccc(N[C@H](C)COC)c(C(=O)[O-])c1 ZINC000217563045 241258593 /nfs/dbraw/zinc/25/85/93/241258593.db2.gz LUCUMSPKGPJKOI-WDEREUQCSA-N -1 0 344.433 1.908 40 0 EDABRM CC(C)CC[N-]S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1 ZINC000225722126 242005939 /nfs/dbraw/zinc/00/59/39/242005939.db2.gz WWYIHYRUMMJEJT-UHFFFAOYSA-N -1 0 334.467 1.847 40 0 EDABRM CSCC[C@H](NC(=O)COc1ccc2c(c1)C(=O)CC2)C(=O)[O-] ZINC000256028029 244066307 /nfs/dbraw/zinc/06/63/07/244066307.db2.gz PACUMTQQFNKZCA-ZDUSSCGKSA-N -1 0 337.397 1.517 40 0 EDABRM O=C([O-])[C@@H]1CN(C(=O)c2ccc(OCC(F)(F)F)cc2)CCO1 ZINC000262969198 139315868 /nfs/dbraw/zinc/31/58/68/139315868.db2.gz LGOIFUANJHAWKY-NSHDSACASA-N -1 0 333.262 1.553 40 0 EDABRM O=S1(=O)[N-]C(c2ccnc(N3CCCC3)n2)=Nc2ccccc21 ZINC000019375692 285074719 /nfs/dbraw/zinc/07/47/19/285074719.db2.gz ZYJKFNUAMGPJCV-UHFFFAOYSA-N -1 0 329.385 1.447 40 0 EDABRM O=S(=O)([O-])c1cccc2c(NCCN3CCOCC3)cccc21 ZINC000002510948 440864820 /nfs/dbraw/zinc/86/48/20/440864820.db2.gz GTJQOFWJJRWILH-UHFFFAOYSA-N -1 0 336.413 1.831 40 0 EDABRM O=C([O-])[C@H]1CS[C@H](Cc2ccc(OC(F)(F)F)cc2)C(=O)N1 ZINC000062712269 441307607 /nfs/dbraw/zinc/30/76/07/441307607.db2.gz XXSLJOJLGNERDO-NXEZZACHSA-N -1 0 335.303 1.813 40 0 EDABRM COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(C)c(C(N)=O)c1 ZINC000032080821 441545967 /nfs/dbraw/zinc/54/59/67/441545967.db2.gz ITTCBHBTPLNCPR-UHFFFAOYSA-N -1 0 348.380 1.681 40 0 EDABRM CC(C)Cn1cnc2c1[C@H](C(=O)[O-])CN(C(=O)c1cccn1C)C2 ZINC000096067857 442015192 /nfs/dbraw/zinc/01/51/92/442015192.db2.gz WEJBLONRRNCYCU-GFCCVEGCSA-N -1 0 330.388 1.702 40 0 EDABRM CCS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@]1(COC)C(=O)[O-] ZINC000252514290 443039393 /nfs/dbraw/zinc/03/93/93/443039393.db2.gz BTXAAJYKDNSGIM-GUTXKFCHSA-N -1 0 342.369 1.033 40 0 EDABRM Cc1ccccc1CNc1cc(C(F)(F)F)nc(NCC(=O)[O-])n1 ZINC000329050590 444458281 /nfs/dbraw/zinc/45/82/81/444458281.db2.gz UTOBMOPQJOCSAD-UHFFFAOYSA-N -1 0 340.305 1.756 40 0 EDABRM Cn1cc([C@@]2(C)NC(=O)N(Cc3ccc(C(=O)[O-])cc3)C2=O)cn1 ZINC000578740356 448623150 /nfs/dbraw/zinc/62/31/50/448623150.db2.gz DAGZESXJGOHUES-MRXNPFEDSA-N -1 0 328.328 1.086 40 0 EDABRM CCCNS(=O)(=O)c1ccc(NC[C@@H]2CCCO2)c(C(=O)[O-])c1 ZINC000217543731 535183346 /nfs/dbraw/zinc/18/33/46/535183346.db2.gz PVLGBGNBYDJGFW-NSHDSACASA-N -1 0 342.417 1.664 40 0 EDABRM CCCNc1ccc(S(=O)(=O)NCCCOC)cc1C(=O)[O-] ZINC000217599604 535201174 /nfs/dbraw/zinc/20/11/74/535201174.db2.gz HBPPKRGZMOKSPT-UHFFFAOYSA-N -1 0 330.406 1.522 40 0 EDABRM CCNc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1C(=O)[O-] ZINC000217712491 535525881 /nfs/dbraw/zinc/52/58/81/535525881.db2.gz BYWJQLASDLHABN-JTQLQIEISA-N -1 0 328.390 1.274 40 0 EDABRM COc1ccc(N2C(=O)C[C@H](SCC(=O)[O-])C2=O)c(OC)c1 ZINC000100856035 219108916 /nfs/dbraw/zinc/10/89/16/219108916.db2.gz CIAKWORJYUBKIC-NSHDSACASA-N -1 0 325.342 1.154 40 0 EDABRM CCc1ccccc1[N-]S(=O)(=O)c1nnc(NC(C)=O)s1 ZINC000036182781 213075598 /nfs/dbraw/zinc/07/55/98/213075598.db2.gz GBOLJQKUVMZKON-UHFFFAOYSA-N -1 0 326.403 1.860 40 0 EDABRM CCC[C@@H](C)NS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCO ZINC000217523885 241254200 /nfs/dbraw/zinc/25/42/00/241254200.db2.gz BCBZDHUFMVUAGV-SNVBAGLBSA-N -1 0 330.406 1.256 40 0 EDABRM O=C([O-])[C@@H]1CS[C@H](Cc2cccc(Br)c2)C(=O)N1 ZINC000062712286 304137901 /nfs/dbraw/zinc/13/79/01/304137901.db2.gz LWYBTSVQTZRYHM-VHSXEESVSA-N -1 0 330.203 1.676 40 0 EDABRM COc1ccc(C)cc1N1C(=O)C[C@@H](N2CCC(C(=O)[O-])CC2)C1=O ZINC000009926554 211134324 /nfs/dbraw/zinc/13/43/24/211134324.db2.gz DZFIYXOVJPMXON-CQSZACIVSA-N -1 0 346.383 1.432 40 0 EDABRM COc1ccccc1[N-]S(=O)(=O)c1ccc(S(C)(=O)=O)cc1 ZINC000045866049 441050656 /nfs/dbraw/zinc/05/06/56/441050656.db2.gz NHTSBWPTKYDJQQ-UHFFFAOYSA-N -1 0 341.410 1.900 40 0 EDABRM CCN(CC)C(=O)c1nn(-c2ccc(Br)cc2)c(=O)[n-]1 ZINC000015444295 441204356 /nfs/dbraw/zinc/20/43/56/441204356.db2.gz QRYNHQNKOAISFB-UHFFFAOYSA-N -1 0 339.193 1.805 40 0 EDABRM Cn1nc(C(=O)N2CC[C@@H](C(=O)[O-])[C@H]2c2ccc(F)cc2)ccc1=O ZINC000072342764 441229869 /nfs/dbraw/zinc/22/98/69/441229869.db2.gz REOVJHAYNYRDHF-IUODEOHRSA-N -1 0 345.330 1.207 40 0 EDABRM CCC(=O)Nc1nnc(S(=O)(=O)[N-]c2ccccc2C)s1 ZINC000222634034 443080755 /nfs/dbraw/zinc/08/07/55/443080755.db2.gz DQMYKKNZMVXNDN-UHFFFAOYSA-N -1 0 326.403 1.996 40 0 EDABRM Cc1nc(S(=O)(=O)N[C@H](CC2CCCCC2)C(=O)[O-])cn1C ZINC000389794102 447485703 /nfs/dbraw/zinc/48/57/03/447485703.db2.gz INWVVKFHQYPAOK-GFCCVEGCSA-N -1 0 329.422 1.430 40 0 EDABRM CCCNc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCCOC ZINC000217467556 535195812 /nfs/dbraw/zinc/19/58/12/535195812.db2.gz ISSCEXSOMYJRQQ-UHFFFAOYSA-N -1 0 330.406 1.522 40 0 EDABRM NC(=O)c1ccccc1C[C@@H](NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000039957044 213245885 /nfs/dbraw/zinc/24/58/85/213245885.db2.gz PTGWSYFLYFPDFE-OAHLLOKOSA-N -1 0 342.351 1.708 40 0 EDABRM Cc1cc(CCC(=O)[O-])nc([C@H]2CCCCN2S(C)(=O)=O)n1 ZINC000072363393 216169667 /nfs/dbraw/zinc/16/96/67/216169667.db2.gz SUFFXODUSNRUAL-GFCCVEGCSA-N -1 0 327.406 1.289 40 0 EDABRM COCCNS(=O)(=O)c1cc(C(=O)[O-])ccc1NC1CCCC1 ZINC000217464779 241250122 /nfs/dbraw/zinc/25/01/22/241250122.db2.gz OLXSXVDWYBAZNP-UHFFFAOYSA-N -1 0 342.417 1.664 40 0 EDABRM COC(=O)CSc1nnc([N-]S(=O)(=O)c2ccccc2)s1 ZINC000224257286 241745031 /nfs/dbraw/zinc/74/50/31/241745031.db2.gz YTXCXLYLYWWRBE-UHFFFAOYSA-N -1 0 345.427 1.604 40 0 EDABRM O=C([O-])[C@@H]1CS[C@H](CC(=O)Nc2ccccc2Cl)C(=O)N1 ZINC000020635101 212157833 /nfs/dbraw/zinc/15/78/33/212157833.db2.gz BPADCFRPGPKVHC-VHSXEESVSA-N -1 0 328.777 1.353 40 0 EDABRM Cc1cnn(CC(=O)N2CCC(c3cc(=O)n4[n-]ccc4n3)CC2)c1 ZINC000257226380 244202853 /nfs/dbraw/zinc/20/28/53/244202853.db2.gz FKKUQPOWGIDQBP-UHFFFAOYSA-N -1 0 340.387 1.346 40 0 EDABRM O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)/C=C/c1ccc(O)cc1 ZINC000014824976 211766563 /nfs/dbraw/zinc/76/65/63/211766563.db2.gz LEEDEKWKJVUWGA-YKXBDCQTSA-N -1 0 327.336 1.923 40 0 endogenous,in-man EDABRM CC1(C)S[C@H]2[C@H](NC(=O)NC3CCCCC3)C(=O)N2[C@H]1C(=O)[O-] ZINC000005415531 210460230 /nfs/dbraw/zinc/46/02/30/210460230.db2.gz YGYNBLXWUDRFHI-SCVCMEIPSA-N -1 0 341.433 1.134 40 0 EDABRM CCOC(=O)c1sc([N-]c2nc(OC)nc(N(C)C)n2)nc1C ZINC000005051199 210375423 /nfs/dbraw/zinc/37/54/23/210375423.db2.gz AWVZUCYSTHSOOG-UHFFFAOYSA-N -1 0 338.393 1.631 40 0 EDABRM O=C([O-])CNc1nc(NCc2cccs2)cc(-c2ccncc2)n1 ZINC000329016396 257905316 /nfs/dbraw/zinc/90/53/16/257905316.db2.gz NFIZFSVLYZKSFE-UHFFFAOYSA-N -1 0 341.396 1.553 40 0 EDABRM COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(Cl)c1OC ZINC000005018796 440935410 /nfs/dbraw/zinc/93/54/10/440935410.db2.gz GZQNBNISUKEMMN-RUDMXATFSA-N -1 0 340.719 1.335 40 0 EDABRM COc1ccccc1N1C(=O)C[C@H](N2CCC(C(=O)[O-])CC2)C1=O ZINC000018063714 441247146 /nfs/dbraw/zinc/24/71/46/441247146.db2.gz AQWUIWNACCLDCV-ZDUSSCGKSA-N -1 0 332.356 1.124 40 0 EDABRM COc1ccc(S(=O)(=O)N[C@H](C)c2onc(C)c2C(=O)[O-])cc1 ZINC000096297058 442110038 /nfs/dbraw/zinc/11/00/38/442110038.db2.gz BTRZZKBPBNPODY-SECBINFHSA-N -1 0 340.357 1.729 40 0 biogenic,in-vitro EDABRM Cc1nn(C)c(C)c1S(=O)(=O)NCCc1ccc(C(=O)[O-])cc1 ZINC000267294760 443408886 /nfs/dbraw/zinc/40/88/86/443408886.db2.gz AUZDDFUJPUHJJH-UHFFFAOYSA-N -1 0 337.401 1.256 40 0 EDABRM O=C([O-])CNc1nc(Nc2cccc(F)c2)cc(-c2cccnc2)n1 ZINC000328972081 444429472 /nfs/dbraw/zinc/42/94/72/444429472.db2.gz DSUQGMWAYWFQQH-UHFFFAOYSA-N -1 0 339.330 1.762 40 0 EDABRM CCC(=O)Nc1nnc(S(=O)(=O)[N-]Cc2cccc(C)c2)s1 ZINC000225196849 485814025 /nfs/dbraw/zinc/81/40/25/485814025.db2.gz VSVXESKMHGBOGR-UHFFFAOYSA-N -1 0 340.430 1.674 40 0 EDABRM C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000101381247 219125397 /nfs/dbraw/zinc/12/53/97/219125397.db2.gz FIERBIPPSYHFNK-UTUOFQBUSA-N -1 0 328.409 1.907 40 0 EDABRM CCc1cc(O[C@H]2C[C@@H](C(=O)[O-])N(C(=O)OC(C)(C)C)C2)ncn1 ZINC000039954199 213244717 /nfs/dbraw/zinc/24/47/17/213244717.db2.gz ZTGUOTTYOKGYKJ-RYUDHWBXSA-N -1 0 337.376 1.880 40 0 EDABRM Cc1nn(C)cc1CN1CCN(C(=O)[C@H]2CC=CC[C@@H]2C(=O)[O-])CC1 ZINC000036611008 213101180 /nfs/dbraw/zinc/10/11/80/213101180.db2.gz FFGWFCFJTNACMP-HOTGVXAUSA-N -1 0 346.431 1.040 40 0 EDABRM NC(=O)c1c(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])sc2c1CCC2 ZINC000035898086 213052156 /nfs/dbraw/zinc/05/21/56/213052156.db2.gz IYLZVIBRIULOIL-ULCXWNMLSA-N -1 0 346.408 1.797 40 0 EDABRM CCCCNS(=O)(=O)c1cc(C(=O)[O-])ccc1N[C@H](C)COC ZINC000217422190 241248313 /nfs/dbraw/zinc/24/83/13/241248313.db2.gz JJWUEXURHCCLIP-LLVKDONJSA-N -1 0 344.433 1.910 40 0 EDABRM CCC[C@H](C)NS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCO ZINC000217523965 241254418 /nfs/dbraw/zinc/25/44/18/241254418.db2.gz BCBZDHUFMVUAGV-JTQLQIEISA-N -1 0 330.406 1.256 40 0 EDABRM C[C@]1(O)CCN(C(=O)CCC(=O)[O-])C[C@@H]1Oc1cccc(F)c1 ZINC000257293826 244443485 /nfs/dbraw/zinc/44/34/85/244443485.db2.gz QRICEAHAGOTEQO-BBRMVZONSA-N -1 0 325.336 1.421 40 0 EDABRM O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000004151141 304210636 /nfs/dbraw/zinc/21/06/36/304210636.db2.gz GYSZDHKATPXQEB-QXSJWSMHSA-N -1 0 348.374 1.353 40 0 EDABRM O=C([O-])/C=C1\SC(=O)N(CC(=O)Nc2ccc(Cl)cc2)C1=O ZINC000002552090 440864925 /nfs/dbraw/zinc/86/49/25/440864925.db2.gz HVIZYQYFAFBSOZ-UITAMQMPSA-N -1 0 340.744 1.942 40 0 EDABRM O=C([O-])[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)N1CCN(Cc2ccccc2)CC1 ZINC000006061184 440979653 /nfs/dbraw/zinc/97/96/53/440979653.db2.gz HWGDPWQYIQOKHA-MHORFTMASA-N -1 0 340.423 1.854 40 0 EDABRM Cc1cc2nc([C@@H](C)NC(=O)COc3ccccn3)cc(=O)n2[n-]1 ZINC000019129725 441253979 /nfs/dbraw/zinc/25/39/79/441253979.db2.gz CGCNUNAOYAPELD-LLVKDONJSA-N -1 0 327.344 1.395 40 0 EDABRM O=C([O-])[C@H](O)[C@@H](O)C(=O)N(Cc1ccccc1)Cc1ccccc1 ZINC000090614555 441639189 /nfs/dbraw/zinc/63/91/89/441639189.db2.gz QHERASGNOTZQLN-HZPDHXFCSA-N -1 0 329.352 1.022 40 0 EDABRM CCN1CCN(c2nn(-c3cccc(C)c3C)nc2C(=O)[O-])CC1 ZINC000256048448 443115980 /nfs/dbraw/zinc/11/59/80/443115980.db2.gz TUAOPTGOMXUUNQ-UHFFFAOYSA-N -1 0 329.404 1.724 40 0 EDABRM CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)[O-])cc1 ZINC000264520230 443313576 /nfs/dbraw/zinc/31/35/76/443313576.db2.gz CHCGOVMEZAEORR-AWEZNQCLSA-N -1 0 334.328 1.341 40 0 EDABRM O=C([O-])CNc1nc(NCc2ccccc2F)cc(C(F)(F)F)n1 ZINC000329024827 444448701 /nfs/dbraw/zinc/44/87/01/444448701.db2.gz PCBWUYYUBKATQV-UHFFFAOYSA-N -1 0 344.268 1.587 40 0 EDABRM CS(=O)(=O)c1ccc2nc(N3C[C@H](C(=O)[O-])CC3=O)sc2c1 ZINC000585122797 448701072 /nfs/dbraw/zinc/70/10/72/448701072.db2.gz LJSSZPWKYMJWIW-SSDOTTSWSA-N -1 0 340.382 1.137 40 0 EDABRM C=CC(=O)N1CCC[C@H](c2cnc([N-]c3nnc(CC)s3)cn2)C1 ZINC000585291610 448735479 /nfs/dbraw/zinc/73/54/79/448735479.db2.gz DSKLCDWIYNKZSJ-NSHDSACASA-N -1 0 344.444 2.526 40 0 EDABRM COc1ccc(S(=O)(=O)N[C@@H](C(=O)[O-])c2ccccc2)cc1F ZINC000011804151 201814543 /nfs/dbraw/zinc/81/45/43/201814543.db2.gz OMJZZPXZVHRBKD-CQSZACIVSA-N -1 0 339.344 1.939 40 0 EDABRM COc1ccc(/C=N/NC(=O)COc2ccccc2C(=O)[O-])cc1 ZINC000000035317 539591964 /nfs/dbraw/zinc/59/19/64/539591964.db2.gz WTAYOCCXBKZNCD-VCHYOVAHSA-N -1 0 328.324 1.923 40 0 EDABRM O=C([O-])c1ccc(NCCCO)c(S(=O)(=O)NC2CCCC2)c1 ZINC000217444268 241250426 /nfs/dbraw/zinc/25/04/26/241250426.db2.gz QGOCMHFEGZBDPA-UHFFFAOYSA-N -1 0 342.417 1.400 40 0 EDABRM CC(C)NS(=O)(=O)c1ccc(NC[C@H]2CCCO2)c(C(=O)[O-])c1 ZINC000217547563 241257961 /nfs/dbraw/zinc/25/79/61/241257961.db2.gz UGTMQBQNQJFYNY-LLVKDONJSA-N -1 0 342.417 1.662 40 0 EDABRM O=C([O-])[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)Nc1ccc(Cn2cncn2)cc1 ZINC000225775545 242028269 /nfs/dbraw/zinc/02/82/69/242028269.db2.gz BOLJWIFFLMICBP-LQKXBSAESA-N -1 0 338.367 1.788 40 0 EDABRM Cc1cc2nc([C@H]3CCCCN3CC(=O)N3CCCC3)cc(=O)n2[n-]1 ZINC000257263577 244353890 /nfs/dbraw/zinc/35/38/90/244353890.db2.gz LQQCUOBALMURGT-OAHLLOKOSA-N -1 0 343.431 1.893 40 0 EDABRM CC(C)(C)NC(=O)c1cnc([N-]S(=O)(=O)c2ccccc2)nc1 ZINC000408534605 250303768 /nfs/dbraw/zinc/30/37/68/250303768.db2.gz VRPXHTHVUOLCCX-UHFFFAOYSA-N -1 0 334.401 1.806 40 0 EDABRM O=C([O-])CNc1nc(Nc2ccc3c(c2)OCO3)cc(C2CC2)n1 ZINC000329041358 257903330 /nfs/dbraw/zinc/90/33/30/257903330.db2.gz SIUVMVBRIYJKGA-UHFFFAOYSA-N -1 0 328.328 1.167 40 0 EDABRM CC[C@H](C)N(CC(=O)[O-])S(=O)(=O)c1ccc2c(c1)C[C@@H](C)O2 ZINC000270984650 140213821 /nfs/dbraw/zinc/21/38/21/140213821.db2.gz CBSOTBHDCXBBGC-WDEREUQCSA-N -1 0 327.402 1.884 40 0 EDABRM COc1ccc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1O ZINC000006406715 440991430 /nfs/dbraw/zinc/99/14/30/440991430.db2.gz BQWCDEWARXJVKV-KPKJPENVSA-N -1 0 342.307 1.656 40 0 EDABRM Cc1cc(NC(=O)CSc2nc3[nH]c(=O)cc([O-])c3s2)on1 ZINC000006677985 441005960 /nfs/dbraw/zinc/00/59/60/441005960.db2.gz MTKJDSFXDWVMCK-UHFFFAOYSA-N -1 0 338.370 1.717 40 0 EDABRM COc1ccc(CCn2c(=O)c(C(=O)[O-])c[nH]c2=S)cc1OC ZINC000020156263 441263130 /nfs/dbraw/zinc/26/31/30/441263130.db2.gz OMYLADGCHHVMKI-UHFFFAOYSA-N -1 0 336.369 1.864 40 0 EDABRM CS(=O)(=O)N(Cc1noc(CCC(=O)[O-])n1)c1ccccc1F ZINC000078400932 441927968 /nfs/dbraw/zinc/92/79/68/441927968.db2.gz FYXNVQKCQABKBR-UHFFFAOYSA-N -1 0 343.336 1.192 40 0 EDABRM O=C([O-])CNc1nc(NCCc2ccncc2)cc(-c2ccccc2)n1 ZINC000329030731 444451950 /nfs/dbraw/zinc/45/19/50/444451950.db2.gz QFIWQMYJUJXFRZ-UHFFFAOYSA-N -1 0 349.394 1.534 40 0 EDABRM Cn1ccnc1CN1CC[C@@H](Oc2cccnc2)[C@H](CC(=O)[O-])C1 ZINC000585286526 448732683 /nfs/dbraw/zinc/73/26/83/448732683.db2.gz UEFDXHXNQUQYQI-UKRRQHHQSA-N -1 0 330.388 1.559 40 0 EDABRM CC[C@H](C)Nc1ccc(S(=O)(=O)NCCCO)cc1C(=O)[O-] ZINC000217592628 241260352 /nfs/dbraw/zinc/26/03/52/241260352.db2.gz JTFJFPRPZZWYDS-JTQLQIEISA-N -1 0 330.406 1.256 40 0 EDABRM Cc1ccc(S(=O)(=O)[C@H]2[C@@H](c3ccccc3)[C@@]2(CO)C(=O)[O-])cc1 ZINC000218050148 241293979 /nfs/dbraw/zinc/29/39/79/241293979.db2.gz CMBXNNHKDHTMJE-SOLBZPMBSA-N -1 0 346.404 1.998 40 0 EDABRM CCS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(COC)C(=O)[O-] ZINC000218148679 241302032 /nfs/dbraw/zinc/30/20/32/241302032.db2.gz BTXAAJYKDNSGIM-KCQAQPDRSA-N -1 0 342.369 1.033 40 0 EDABRM O=C([O-])c1ccccc1-c1cnc(Cn2c(=O)cc[nH]c2=O)s1 ZINC000257256392 244281381 /nfs/dbraw/zinc/28/13/81/244281381.db2.gz KLHFVAIHXNPGOF-UHFFFAOYSA-N -1 0 329.337 1.819 40 0 EDABRM Cc1cc(CCC(=O)[O-])nc([C@@H]2CCCN(Cc3nccn3C)C2)n1 ZINC000257270699 244376317 /nfs/dbraw/zinc/37/63/17/244376317.db2.gz MVHOJNYKZWTVGM-CQSZACIVSA-N -1 0 343.431 1.915 40 0 EDABRM O=C([O-])[C@H]1Sc2[nH]c(=O)sc2[C@H]2c3ccccc3OC(=O)[C@H]21 ZINC000002585354 304209585 /nfs/dbraw/zinc/20/95/85/304209585.db2.gz OKWDWXQSIUNHER-XKSSXDPKSA-N -1 0 335.362 1.662 40 0 EDABRM C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@]12C=C[C@@H](O)[C@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)[O-] ZINC000004544908 440922650 /nfs/dbraw/zinc/92/26/50/440922650.db2.gz IXORZMNAPKEEDV-XAJGXBPMSA-N -1 0 346.379 1.027 40 0 EDABRM CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)ccc1OCC(=O)[O-] ZINC000006951510 441026451 /nfs/dbraw/zinc/02/64/51/441026451.db2.gz ALYZZRMCBCRAGM-YRNVUSSQSA-N -1 0 334.328 1.461 40 0 EDABRM CCC(=O)N1CCN(c2ccccc2[C@@H]2C[C@@H](C(=O)[O-])CC2=O)CC1 ZINC000057328007 441109140 /nfs/dbraw/zinc/10/91/40/441109140.db2.gz LDSLACXRXNYJAA-HIFRSBDPSA-N -1 0 344.411 1.893 40 0 EDABRM Cc1cc2nc([C@@H]3CCN(C(=O)c4oc(C)nc4C)C3)cc(=O)n2[n-]1 ZINC000013226856 441155275 /nfs/dbraw/zinc/15/52/75/441155275.db2.gz SHZWFCVKFRCELE-GFCCVEGCSA-N -1 0 341.371 1.978 40 0 EDABRM COc1cc(NC(=O)C2CC2)c(OC)cc1NC(=O)CCC(=O)[O-] ZINC000013427298 441159214 /nfs/dbraw/zinc/15/92/14/441159214.db2.gz GVOIKLJFPRSCTB-UHFFFAOYSA-N -1 0 336.344 1.856 40 0 EDABRM CCOc1ccc(NC(=O)C[C@@H]2SC[C@@H](C(=O)[O-])NC2=O)cc1 ZINC000013636834 441162949 /nfs/dbraw/zinc/16/29/49/441162949.db2.gz NDVYUEPRPPDNHX-RYUDHWBXSA-N -1 0 338.385 1.099 40 0 EDABRM Cc1ccc(OCc2ncc(C(=O)[O-])c(N3CCOCC3)n2)cc1 ZINC000049469368 441358680 /nfs/dbraw/zinc/35/86/80/441358680.db2.gz OSWCXAYZNBHZJG-UHFFFAOYSA-N -1 0 329.356 1.899 40 0 EDABRM CCn1cnc2c1[C@@H](C(=O)[O-])CN(S(=O)(=O)c1ccccc1)C2 ZINC000096196764 442069342 /nfs/dbraw/zinc/06/93/42/442069342.db2.gz MUSHGEWIQYUILD-LBPRGKRZSA-N -1 0 335.385 1.276 40 0 EDABRM Cc1cc(=O)n(-c2ccc(-c3nnc(SCC(=O)[O-])n3C)cc2)[nH]1 ZINC000228975877 443125567 /nfs/dbraw/zinc/12/55/67/443125567.db2.gz XTTUCJAIYJERME-UHFFFAOYSA-N -1 0 345.384 1.771 40 0 EDABRM O=C([O-])CNc1nc(Nc2ccc(O)cc2Cl)cc(C2CC2)n1 ZINC000328976693 444432101 /nfs/dbraw/zinc/43/21/01/444432101.db2.gz FPMASDYCPLQKRJ-UHFFFAOYSA-N -1 0 334.763 1.797 40 0 EDABRM Cc1csc([N-]S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)n1 ZINC000074932285 500995995 /nfs/dbraw/zinc/99/59/95/500995995.db2.gz WJVXIAHANXBNCQ-UHFFFAOYSA-N -1 0 325.371 1.697 40 0 EDABRM COC[C@H](C)Nc1ccc(S(=O)(=O)NC(C)C)cc1C(=O)[O-] ZINC000217548472 241256829 /nfs/dbraw/zinc/25/68/29/241256829.db2.gz WVBRAXWXNMNKMY-JTQLQIEISA-N -1 0 330.406 1.518 40 0 EDABRM CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)[O-])cc2)C1 ZINC000004137151 201591829 /nfs/dbraw/zinc/59/18/29/201591829.db2.gz KCUTXXYCHGIZOJ-LBPRGKRZSA-N -1 0 341.385 1.349 40 0 EDABRM CC(=O)N1C[C@@H]2CN(C(=O)Cc3ccccc3)CCC[C@]2(C(=O)[O-])C1 ZINC000096064250 203818215 /nfs/dbraw/zinc/81/82/15/203818215.db2.gz QBIMYQXWVFJZQH-LPHOPBHVSA-N -1 0 344.411 1.401 40 0 EDABRM CCc1c(C)[n-]n2c1nc([C@H]1CCN(C(=O)[C@@H]3CCCO3)C1)cc2=O ZINC000100147069 203989910 /nfs/dbraw/zinc/98/99/10/203989910.db2.gz OKPNFFVVVUAYQO-WFASDCNBSA-N -1 0 344.415 1.801 40 0 EDABRM COc1ccc([C@@H]2N[C@@H](C(=O)[O-])Cc3[nH]cnc32)c(OC)c1OC ZINC000005634312 295228380 /nfs/dbraw/zinc/22/83/80/295228380.db2.gz NVAMUYXVNLMYHW-PWSUYJOCSA-N -1 0 333.344 1.124 40 0 EDABRM COCC(=O)Nc1ccc(S(=O)(=O)[N-]c2onc(C)c2C)cc1 ZINC000000148293 440801956 /nfs/dbraw/zinc/80/19/56/440801956.db2.gz HTWSHSZVLWTNMY-UHFFFAOYSA-N -1 0 339.373 1.677 40 0 EDABRM Nc1nc2c(c(-c3ccc(Cl)cc3)n1)CN(CCC(=O)[O-])C2=O ZINC000001725296 440852284 /nfs/dbraw/zinc/85/22/84/440852284.db2.gz DKAKXTMOKIYELP-UHFFFAOYSA-N -1 0 332.747 1.810 40 0 EDABRM CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)[O-])c1ccccc1 ZINC000002648383 440869759 /nfs/dbraw/zinc/86/97/59/440869759.db2.gz LAVYTSJMFCGHBK-UHFFFAOYSA-N -1 0 348.380 1.790 40 0 EDABRM CCOc1cccc(/C=N/NC(=O)c2ccco2)c1OCC(=O)[O-] ZINC000006965005 441028203 /nfs/dbraw/zinc/02/82/03/441028203.db2.gz VNAFJEPJVCGOII-RQZCQDPDSA-N -1 0 332.312 1.906 40 0 EDABRM Cc1ccc2c(c1)C(=O)NC[C@]1(CCC(=O)N([C@@H](C)C(=O)[O-])CC1)O2 ZINC000012087121 441126768 /nfs/dbraw/zinc/12/67/68/441126768.db2.gz TVEWRJZYGKEPDB-KPZWWZAWSA-N -1 0 346.383 1.342 40 0 EDABRM Cc1cc2nc([C@@H](C)NC(=O)c3ccc(C)[nH]c3=O)cc(=O)n2[n-]1 ZINC000019131460 441254597 /nfs/dbraw/zinc/25/45/97/441254597.db2.gz QNLVTXORURKERW-SNVBAGLBSA-N -1 0 327.344 1.231 40 0 EDABRM COc1ccccc1[C@@H]1Cn2ccnc2CN1C(=O)CCC(=O)[O-] ZINC000257341971 443156031 /nfs/dbraw/zinc/15/60/31/443156031.db2.gz ZMPHSXNNLDISOX-ZDUSSCGKSA-N -1 0 329.356 1.840 40 0 EDABRM Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)[O-])cc1N(C)C ZINC000262697132 443207924 /nfs/dbraw/zinc/20/79/24/443207924.db2.gz XVEVDWOKXDHYTK-CYBMUJFWSA-N -1 0 326.418 1.689 40 0 EDABRM O=C([O-])CNc1nc(NCCc2ccccc2)cc(-c2ccccn2)n1 ZINC000328969985 444429098 /nfs/dbraw/zinc/42/90/98/444429098.db2.gz DHXRZZZXWVGEQR-UHFFFAOYSA-N -1 0 349.394 1.534 40 0 EDABRM CCC(=O)Nc1nnc(S(=O)(=O)[N-]C(C(C)C)C(C)C)s1 ZINC000224866341 485812309 /nfs/dbraw/zinc/81/23/09/485812309.db2.gz DJMRUWKTABLLQH-UHFFFAOYSA-N -1 0 334.467 1.846 40 0 EDABRM CCOCCCNc1ccc(C(=O)[O-])cc1S(=O)(=O)NC1CC1 ZINC000217442222 535551510 /nfs/dbraw/zinc/55/15/10/535551510.db2.gz NXXRAWFQHFKYNO-UHFFFAOYSA-N -1 0 342.417 1.664 40 0 EDABRM NC(=O)c1ccccc1C[C@H](NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000039957043 202168221 /nfs/dbraw/zinc/16/82/21/202168221.db2.gz PTGWSYFLYFPDFE-HNNXBMFYSA-N -1 0 342.351 1.708 40 0 EDABRM O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)Nc1ccc(Cn2cncn2)cc1 ZINC000035999510 202311833 /nfs/dbraw/zinc/31/18/33/202311833.db2.gz BOLJWIFFLMICBP-CLWVCHIJSA-N -1 0 338.367 1.788 40 0 EDABRM CC(=O)Nc1nnc(S(=O)(=O)[N-]CCCc2ccccc2)s1 ZINC000036182717 202317159 /nfs/dbraw/zinc/31/71/59/202317159.db2.gz GMHAOBOXYQEWMP-UHFFFAOYSA-N -1 0 340.430 1.408 40 0 EDABRM COCCNc1ccc(S(=O)(=O)NC2CCCC2)cc1C(=O)[O-] ZINC000217575868 241261178 /nfs/dbraw/zinc/26/11/78/241261178.db2.gz UYJHMDTYYONJRO-UHFFFAOYSA-N -1 0 342.417 1.664 40 0 EDABRM COC[C@H](C)Nc1ccc(C(=O)[O-])cc1S(=O)(=O)NC1CC1 ZINC000217442894 241250498 /nfs/dbraw/zinc/25/04/98/241250498.db2.gz IBRNCTLTICDZHP-VIFPVBQESA-N -1 0 328.390 1.272 40 0 EDABRM CCC[C@@H](C)Nc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCO ZINC000217459798 241251326 /nfs/dbraw/zinc/25/13/26/241251326.db2.gz PZYRCVOCIIWHBT-SNVBAGLBSA-N -1 0 330.406 1.256 40 0 EDABRM O=C([O-])[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)Nc1ccc(Cn2cncn2)cc1 ZINC000102603607 204043499 /nfs/dbraw/zinc/04/34/99/204043499.db2.gz BOLJWIFFLMICBP-XRGAULLZSA-N -1 0 338.367 1.788 40 0 EDABRM CC(C)(C)NS(=O)(=O)c1cc(C(=O)[O-])ccc1N1CCOCC1 ZINC000217434954 278370591 /nfs/dbraw/zinc/37/05/91/278370591.db2.gz WWOBMQJTRSMYLF-UHFFFAOYSA-N -1 0 342.417 1.298 40 0 EDABRM C[C@H](C(=O)[O-])n1ccc2c(nnc3c(-c4ccccc4)cnn32)c1=O ZINC000040388222 298219261 /nfs/dbraw/zinc/21/92/61/298219261.db2.gz JYDRCWZMTVGERB-SNVBAGLBSA-N -1 0 335.323 1.752 40 0 EDABRM Cc1cc(C)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)[O-])n1 ZINC000072202994 301262889 /nfs/dbraw/zinc/26/28/89/301262889.db2.gz DKLCBTIYSXAHCE-GFCCVEGCSA-N -1 0 336.392 1.604 40 0 EDABRM Cc1sc(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])c(C(N)=O)c1C ZINC000004155575 302880634 /nfs/dbraw/zinc/88/06/34/302880634.db2.gz WKVDMNIPXXPBAD-DMWPJOQESA-N -1 0 334.397 1.925 40 0 EDABRM COc1ccc(COC(=O)N[C@@H](CC[S@](C)=O)C(=O)[O-])cc1 ZINC000005641253 440962818 /nfs/dbraw/zinc/96/28/18/440962818.db2.gz GEKCUILAWRQQHC-AMXDTQDGSA-N -1 0 329.374 1.143 40 0 EDABRM Cc1cc2nc([C@H]3CCN(C(=O)c4oc(C)nc4C)C3)cc(=O)n2[n-]1 ZINC000013226857 441154852 /nfs/dbraw/zinc/15/48/52/441154852.db2.gz SHZWFCVKFRCELE-LBPRGKRZSA-N -1 0 341.371 1.978 40 0 EDABRM O=C([O-])Cn1nc2cc(-c3nc(-c4ccccc4)no3)ccn2c1=O ZINC000096530645 442146557 /nfs/dbraw/zinc/14/65/57/442146557.db2.gz QNFFLUNQBPTHPM-UHFFFAOYSA-N -1 0 337.295 1.298 40 0 EDABRM O=C([O-])CCCC(=O)N1C[C@@H](O)[C@@H](Cc2ccnc3cccnc23)C1 ZINC000257323039 443146792 /nfs/dbraw/zinc/14/67/92/443146792.db2.gz WIMZBAJAYABCHJ-DZGCQCFKSA-N -1 0 343.383 1.247 40 0 EDABRM COc1ccc(Nc2cc(C3CC3)nc(NCC(=O)[O-])n2)cc1OC ZINC000329040276 444454828 /nfs/dbraw/zinc/45/48/28/444454828.db2.gz SCFKRQDXWDSGSB-UHFFFAOYSA-N -1 0 344.371 1.455 40 0 EDABRM O=C(CCc1cc(=O)[n-]o1)N1CCO[C@](CO)(Cc2ccccc2)C1 ZINC000585277581 448724337 /nfs/dbraw/zinc/72/43/37/448724337.db2.gz IXMIJCXHMXZFHL-GOSISDBHSA-N -1 0 346.383 1.145 40 0 EDABRM CC[C@H](C)NS(=O)(=O)c1ccc(NCCCOC)c(C(=O)[O-])c1 ZINC000217559312 241259076 /nfs/dbraw/zinc/25/90/76/241259076.db2.gz GTQZXBRYAMWBIP-NSHDSACASA-N -1 0 344.433 1.910 40 0 EDABRM CCS(=O)(=O)[C@H]1[C@H](c2ccc(OC)cc2)[C@@]1(COC)C(=O)[O-] ZINC000218087789 241296310 /nfs/dbraw/zinc/29/63/10/241296310.db2.gz GDXYXEFNQZLUFE-KCQAQPDRSA-N -1 0 328.386 1.313 40 0 EDABRM Cc1cc(CCC(=O)[O-])nc([C@@H]2CCCN2C(=O)c2cnccn2)n1 ZINC000257275401 244392392 /nfs/dbraw/zinc/39/23/92/244392392.db2.gz NPGAUEREBJXPTK-AWEZNQCLSA-N -1 0 341.371 1.570 40 0 EDABRM COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)[O-])cc1 ZINC000003886855 440908668 /nfs/dbraw/zinc/90/86/68/440908668.db2.gz IZXNCTIKDNVKDB-NSHDSACASA-N -1 0 328.346 1.103 40 0 EDABRM C[C@H](Oc1ccccc1C=C1C(=O)N(C)C(=S)N(C)C1=O)C(=O)[O-] ZINC000008220408 441086588 /nfs/dbraw/zinc/08/65/88/441086588.db2.gz DHJHPYCFZKEEBF-VIFPVBQESA-N -1 0 348.380 1.137 40 0 EDABRM COCCNC(=O)/C(C#N)=C/c1ccc([O-])c(Br)c1 ZINC000022344656 441279265 /nfs/dbraw/zinc/27/92/65/441279265.db2.gz GTXQXLNXCHKQDV-UXBLZVDNSA-N -1 0 325.162 1.824 40 0 EDABRM CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)[N-]C2CCCC2)s1 ZINC000224532877 443098968 /nfs/dbraw/zinc/09/89/68/443098968.db2.gz ZSUBTZYKWADNDL-UHFFFAOYSA-N -1 0 332.451 1.744 40 0 EDABRM Cc1ccc(CNc2cc(-c3ccccn3)nc(NCC(=O)[O-])n2)cc1 ZINC000329031717 444451892 /nfs/dbraw/zinc/45/18/92/444451892.db2.gz QKESVOILVXEDBS-UHFFFAOYSA-N -1 0 349.394 1.799 40 0 EDABRM Cc1ccccc1Nc1cc(-c2ccccn2)nc(NCC(=O)[O-])n1 ZINC000329035307 444453179 /nfs/dbraw/zinc/45/31/79/444453179.db2.gz RCSUPWPGHGSQND-UHFFFAOYSA-N -1 0 335.367 1.931 40 0 EDABRM O=C([O-])CNc1nc(Nc2ccc(F)cc2F)cc(C(F)(F)F)n1 ZINC000329041339 444454922 /nfs/dbraw/zinc/45/49/22/444454922.db2.gz SIQONJWQMNTVNB-UHFFFAOYSA-N -1 0 348.231 1.858 40 0 EDABRM O=C([O-])CNc1nc(NCc2ccccn2)cc(-c2ccccc2)n1 ZINC000328990985 444435901 /nfs/dbraw/zinc/43/59/01/444435901.db2.gz IRLNFBWXDKMJKR-UHFFFAOYSA-N -1 0 335.367 1.491 40 0 EDABRM COc1ccc2c(c1)C[C@@H](C(=O)Nc1cnn(CC(=O)[O-])c1)CO2 ZINC000647745439 452478744 /nfs/dbraw/zinc/47/87/44/452478744.db2.gz AFVBFHCOLMZKMO-LLVKDONJSA-N -1 0 331.328 1.166 40 0 EDABRM CC[C@@H](C)NS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCCO ZINC000217428307 241249412 /nfs/dbraw/zinc/24/94/12/241249412.db2.gz GPBUOUFJDOQJJJ-SNVBAGLBSA-N -1 0 330.406 1.256 40 0 EDABRM CC[C@H](C)Nc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCCO ZINC000217460686 241251459 /nfs/dbraw/zinc/25/14/59/241251459.db2.gz BQFWIXSGCXFMSK-JTQLQIEISA-N -1 0 330.406 1.256 40 0 EDABRM Cc1ccnc([C@@H]2CN(Cc3ccccc3OCC(=O)[O-])CCO2)n1 ZINC000257223281 244190345 /nfs/dbraw/zinc/19/03/45/244190345.db2.gz DWQMWLPYJYHHIO-INIZCTEOSA-N -1 0 343.383 1.822 40 0 EDABRM CC(=O)N1CC[C@H](c2nc(C)cc(-c3cncc(C(=O)[O-])c3)n2)C1 ZINC000257267855 244367656 /nfs/dbraw/zinc/36/76/56/244367656.db2.gz MJAWTGWOYRUOGP-LBPRGKRZSA-N -1 0 326.356 1.881 40 0 EDABRM Cc1cn(C)c([C@@H]2CN(Cc3ccccc3OCC(=O)[O-])CCO2)n1 ZINC000257271626 244378544 /nfs/dbraw/zinc/37/85/44/244378544.db2.gz MZCCZPZZUMLJCR-INIZCTEOSA-N -1 0 345.399 1.765 40 0 EDABRM Cc1cc(NC(=O)C2(S(C)(=O)=O)CCCC2)ccc1C(=O)[O-] ZINC000261867899 301346289 /nfs/dbraw/zinc/34/62/89/301346289.db2.gz OEDXKCHDHCPOHC-UHFFFAOYSA-N -1 0 325.386 1.989 40 0 EDABRM Cc1cc(=O)n2[n-]c([C@@H]3CCCCN3C(=O)[C@H]3CCCO3)cc2n1 ZINC000012161039 301371562 /nfs/dbraw/zinc/37/15/62/301371562.db2.gz LZYCXHCCRGGHIB-UONOGXRCSA-N -1 0 330.388 1.976 40 0 EDABRM O=C([O-])COc1ccc(/C=N/NC(=O)CNc2ccc(F)cc2)cc1 ZINC000000487138 440826994 /nfs/dbraw/zinc/82/69/94/440826994.db2.gz MNBUBMAURHZYKH-AWQFTUOYSA-N -1 0 345.330 1.851 40 0 EDABRM CC[C@@H](C)NC(=O)c1cnc([N-]S(=O)(=O)c2ccccc2)nc1 ZINC000006553219 440997435 /nfs/dbraw/zinc/99/74/35/440997435.db2.gz YHQJEBOVSCUBMZ-LLVKDONJSA-N -1 0 334.401 1.806 40 0 EDABRM COC(=O)C1CCN(C(=O)c2ccccc2[N-]S(C)(=O)=O)CC1 ZINC000010112583 441110379 /nfs/dbraw/zinc/11/03/79/441110379.db2.gz BNPRVRNTPSRHRR-UHFFFAOYSA-N -1 0 340.401 1.083 40 0 EDABRM CC(C)NC(=O)N1CCC[C@]2(C(=O)[O-])CN(c3ncccn3)C[C@@H]2C1 ZINC000096185236 442059304 /nfs/dbraw/zinc/05/93/04/442059304.db2.gz JPECBPKRAXVPCS-GUYCJALGSA-N -1 0 347.419 1.198 40 0 EDABRM Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccccc3)[C@@]2(CO)C(=O)[O-])cc1 ZINC000218050073 443057805 /nfs/dbraw/zinc/05/78/05/443057805.db2.gz CMBXNNHKDHTMJE-JFIYKMOQSA-N -1 0 346.404 1.998 40 0 EDABRM CCC(=O)Nc1nnc(S(=O)(=O)[N-]CCCc2ccco2)s1 ZINC000224828476 485812374 /nfs/dbraw/zinc/81/23/74/485812374.db2.gz FLQBSOKOLNXQDH-UHFFFAOYSA-N -1 0 344.418 1.391 40 0 EDABRM CC(=O)N[C@H]1CCCN(C(=O)CCC(=O)[O-])[C@H]1Cc1ccccc1 ZINC000585268928 485893441 /nfs/dbraw/zinc/89/34/41/485893441.db2.gz DSQMPFKLZPAWMQ-HOTGVXAUSA-N -1 0 332.400 1.590 40 0 EDABRM CC(C)CNS(=O)(=O)c1cc(C(=O)[O-])ccc1N1CCCC1 ZINC000217424914 535169472 /nfs/dbraw/zinc/16/94/72/535169472.db2.gz BHXNCWSHSVXKOX-UHFFFAOYSA-N -1 0 326.418 1.919 40 0 EDABRM Cc1ccc(CN(Cc2ncc(C(=O)[O-])c(C)n2)S(C)(=O)=O)cc1 ZINC000049468448 202622356 /nfs/dbraw/zinc/62/23/56/202622356.db2.gz JKCIDQLXXYDHQH-UHFFFAOYSA-N -1 0 349.412 1.753 40 0 EDABRM COCCNc1ccc(S(=O)(=O)NCCC(C)C)cc1C(=O)[O-] ZINC000217653088 241266157 /nfs/dbraw/zinc/26/61/57/241266157.db2.gz ARPVGMRIQWWUBC-UHFFFAOYSA-N -1 0 344.433 1.768 40 0 EDABRM CCCCNc1ccc(C(=O)[O-])cc1S(=O)(=O)N[C@H](C)COC ZINC000217528978 241254207 /nfs/dbraw/zinc/25/42/07/241254207.db2.gz KSEPVTOZSFSYFZ-LLVKDONJSA-N -1 0 344.433 1.910 40 0 EDABRM C[C@@H](NC(=O)[C@H]1[C@@H](C(=O)[O-])[C@H]2C=C[C@@H]1O2)c1ccc2c(c1)OCO2 ZINC000225791690 242037834 /nfs/dbraw/zinc/03/78/34/242037834.db2.gz GYMUAMRCBNXAOE-YUNNIWFXSA-N -1 0 331.324 1.247 40 0 EDABRM Cc1cnc([C@H]2CN(Cc3ccc(OCC(=O)[O-])cc3)CCO2)cn1 ZINC000257212149 244154180 /nfs/dbraw/zinc/15/41/80/244154180.db2.gz CCCWLSWSLINJCT-QGZVFWFLSA-N -1 0 343.383 1.822 40 0 EDABRM COCC(=O)N1CCC[C@@H](c2ccnc([N-]c3ncccn3)n2)C1 ZINC000072377806 203209082 /nfs/dbraw/zinc/20/90/82/203209082.db2.gz RABTXFHNFGNXGB-GFCCVEGCSA-N -1 0 328.376 1.363 40 0 EDABRM O=C([O-])c1ccc(N2CCOCC2)c(I)c1 ZINC000039951793 304246920 /nfs/dbraw/zinc/24/69/20/304246920.db2.gz GYGVFWOCCCWANL-UHFFFAOYSA-N -1 0 333.125 1.826 40 0 EDABRM CNS(=O)(=O)c1csc(C(=O)Nc2ccccc2C(=O)[O-])c1 ZINC000006681721 441007587 /nfs/dbraw/zinc/00/75/87/441007587.db2.gz MNLLEGBCWWNRKY-UHFFFAOYSA-N -1 0 340.382 1.607 40 0 EDABRM CCc1cc(=O)n2[n-]c([C@@H]3CCCN3C(=O)[C@H]3CCCO3)cc2n1 ZINC000012276501 441130081 /nfs/dbraw/zinc/13/00/81/441130081.db2.gz ITZWHXFURPVZKK-UONOGXRCSA-N -1 0 330.388 1.840 40 0 EDABRM CCS(=O)(=O)c1ccc([O-])c(NC(=O)[C@H](C)n2nccc2C)c1 ZINC000017070887 441236167 /nfs/dbraw/zinc/23/61/67/441236167.db2.gz MJTIQVJXBMERKF-NSHDSACASA-N -1 0 337.401 1.890 40 0 EDABRM Cc1cc2nc([C@H](NC(=O)CN3CCCC3=O)C(C)C)cc(=O)n2[n-]1 ZINC000019129495 441254080 /nfs/dbraw/zinc/25/40/80/441254080.db2.gz MYBFTKFWYVIFRF-QGZVFWFLSA-N -1 0 345.403 1.179 40 0 EDABRM CC[C@H](C)NC(=O)c1ccc2c(c1)n1c([O-])nnc1n(C(C)C)c2=O ZINC000021730301 441273029 /nfs/dbraw/zinc/27/30/29/441273029.db2.gz KPJRIMAVOONSBZ-JTQLQIEISA-N -1 0 343.387 1.859 40 0 EDABRM CCCOC(=O)c1ccc(NC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@H]2O3)cc1 ZINC000169294787 442225971 /nfs/dbraw/zinc/22/59/71/442225971.db2.gz NMYINRCYJSZHED-XGUBFFRZSA-N -1 0 345.351 1.846 40 0 EDABRM CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@@]1(COC)C(=O)[O-] ZINC000218087721 443058306 /nfs/dbraw/zinc/05/83/06/443058306.db2.gz GDXYXEFNQZLUFE-GZBFAFLISA-N -1 0 328.386 1.313 40 0 EDABRM O=C([O-])CNc1nc(Nc2cccc(F)c2)cc(-c2ccccn2)n1 ZINC000329056654 444460642 /nfs/dbraw/zinc/46/06/42/444460642.db2.gz VSXVTTYBBJKUGD-UHFFFAOYSA-N -1 0 339.330 1.762 40 0 EDABRM COc1cc(/C=C2/C(=O)N(C)C(=S)N2C)ccc1OCC(=O)[O-] ZINC000409040149 447681583 /nfs/dbraw/zinc/68/15/83/447681583.db2.gz HKRWSPBWDNXEIP-POHAHGRESA-N -1 0 336.369 1.188 40 0 EDABRM CC1(C)CCC[C@]2(C)[C@@H]1[C@@H](OC(=O)C(=O)[O-])C=C1COC(=O)[C@]12O ZINC000514288318 448160102 /nfs/dbraw/zinc/16/01/02/448160102.db2.gz XOYLBZQBJFFPCE-YGSYIFCWSA-N -1 0 338.356 1.043 40 0 biogenic,in-vitro EDABRM Cc1ccccc1OC[C@@]1(O)CCN(C(=O)CCc2cc(=O)[n-]o2)C1 ZINC000585276154 448722409 /nfs/dbraw/zinc/72/24/09/448722409.db2.gz KMOMHAIBWUITPB-GOSISDBHSA-N -1 0 346.383 1.664 40 0 EDABRM Cc1ccc(C)c(NC(=O)CSc2n[n-]c3nc(=O)ccn32)c1 ZINC000223811757 485807224 /nfs/dbraw/zinc/80/72/24/485807224.db2.gz KDOLUBDPNLYQAK-UHFFFAOYSA-N -1 0 329.385 1.765 40 0 EDABRM CCCNS(=O)(=O)c1ccc(NCCCOC)c(C(=O)[O-])c1 ZINC000217542920 535183105 /nfs/dbraw/zinc/18/31/05/535183105.db2.gz PJLBAQCNXDTYFL-UHFFFAOYSA-N -1 0 330.406 1.522 40 0 EDABRM CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C[C@@H]3C(=O)O[C@H](C)[C@H]3[C@H]2C(=O)[O-])C1 ZINC000504000834 540051541 /nfs/dbraw/zinc/05/15/41/540051541.db2.gz IYJNBOZDJDFHBC-BGBUGSAUSA-N -1 0 339.388 1.800 40 0 EDABRM O=C([O-])c1ccc(NC2CC2)c(S(=O)(=O)NC[C@@H]2CCCO2)c1 ZINC000217497660 241252787 /nfs/dbraw/zinc/25/27/87/241252787.db2.gz RSHRDVOSIJCGIF-LBPRGKRZSA-N -1 0 340.401 1.416 40 0 EDABRM O=C([O-])Cc1c[nH]c(=O)n(-c2ccc(Cl)c(C(F)(F)F)c2)c1=O ZINC000020156441 212107425 /nfs/dbraw/zinc/10/74/25/212107425.db2.gz NRATZIBQVALMQD-UHFFFAOYSA-N -1 0 348.664 1.825 40 0 EDABRM O=C([O-])[C@@H]1Cc2c3ccccc3[nH]c2C23CCN(CC2)CC(=O)N13 ZINC000012113109 304151042 /nfs/dbraw/zinc/15/10/42/304151042.db2.gz ZQWCAUFEGODXDF-AWEZNQCLSA-N -1 0 325.368 1.311 40 0 EDABRM O=C([O-])CN1C(=O)N/C(=C/c2ccc(N3CCCCCC3)o2)C1=O ZINC000408587702 250305152 /nfs/dbraw/zinc/30/51/52/250305152.db2.gz ADMKVGSTFGSACY-FMIVXFBMSA-N -1 0 333.344 1.637 40 0 EDABRM O=C([O-])CN1C(=O)S/C(=C\c2ccc(N3CCOCC3)o2)C1=O ZINC000409020939 257882491 /nfs/dbraw/zinc/88/24/91/257882491.db2.gz WBALOHNOSIADML-YFHOEESVSA-N -1 0 338.341 1.237 40 0 EDABRM CC(C)Oc1ccc(S(=O)(=O)N[C@H]2C=C[C@@H](C(=O)[O-])C2)cc1 ZINC000275032778 268268788 /nfs/dbraw/zinc/26/87/88/268268788.db2.gz QEEMMVHYEQAVKR-NEPJUHHUSA-N -1 0 325.386 1.781 40 0 EDABRM CC(C)(C)OC(=O)N1CCN(c2cc(Cl)ncn2)[C@H](C(=O)[O-])C1 ZINC000072203634 278400298 /nfs/dbraw/zinc/40/02/98/278400298.db2.gz LRBULWJVBGVUIL-VIFPVBQESA-N -1 0 342.783 1.640 40 0 EDABRM CC(C)[C@H](NC(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12)C(=O)[O-] ZINC000136342141 280300962 /nfs/dbraw/zinc/30/09/62/280300962.db2.gz KNTVOOKRMLJSKO-ZOWXZIJZSA-N -1 0 333.388 1.086 40 0 EDABRM COc1ccc(CCNC(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@H]2O3)cc1OC ZINC000222491913 295121238 /nfs/dbraw/zinc/12/12/38/295121238.db2.gz MKPBSJITNRALDA-XNISGKROSA-N -1 0 347.367 1.017 40 0 EDABRM COc1ccc(OC)c(S(=O)(=O)N2CCCC[C@H]2C(=O)[O-])c1 ZINC000000248456 295177164 /nfs/dbraw/zinc/17/71/64/295177164.db2.gz AFFSMJKYUVODFX-NSHDSACASA-N -1 0 329.374 1.332 40 0 EDABRM CSc1ncc(Br)c(Nc2c[nH]c(=O)[nH]c2=O)n1 ZINC000001686833 440850482 /nfs/dbraw/zinc/85/04/82/440850482.db2.gz SBBLSAFQBRSISH-UHFFFAOYSA-N -1 0 330.167 1.081 40 0 EDABRM Cn1nnnc1SCc1cc(=O)n(-c2nc3ccccc3o2)[n-]1 ZINC000014607849 441186174 /nfs/dbraw/zinc/18/61/74/441186174.db2.gz WGEBHBWBLHVUTG-UHFFFAOYSA-N -1 0 329.345 1.535 40 0 EDABRM CCCCC[N-]S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1 ZINC000224589054 443099083 /nfs/dbraw/zinc/09/90/83/443099083.db2.gz DEQYNVKFKRUKKF-UHFFFAOYSA-N -1 0 334.467 1.991 40 0 EDABRM COC(=O)[C@@]1(C(C)=O)NC(C)=C(c2ccccc2)C(C(=O)[O-])=C1C ZINC000408722663 447679130 /nfs/dbraw/zinc/67/91/30/447679130.db2.gz VQSZHTVUMWSIBG-GOSISDBHSA-N -1 0 329.352 1.923 40 0 EDABRM CS(=O)(=O)C[C@H]1CCCN1C(=O)CC1(C(=O)[O-])CCCCCC1 ZINC000634928687 451614397 /nfs/dbraw/zinc/61/43/97/451614397.db2.gz UGFDSZVMQGPOPM-CYBMUJFWSA-N -1 0 345.461 1.837 40 0 EDABRM COc1ccc(NC(=O)C[C@H](NCc2ccco2)C(=O)[O-])c(OC)c1 ZINC000000195705 485476908 /nfs/dbraw/zinc/47/69/08/485476908.db2.gz RZNDDMMGHVEEPI-AWEZNQCLSA-N -1 0 348.355 1.868 40 0 EDABRM CNS(=O)(=O)c1ccc(NCCCOC(C)C)c(C(=O)[O-])c1 ZINC000217537286 536319144 /nfs/dbraw/zinc/31/91/44/536319144.db2.gz GWYWAQXXGCMEJO-UHFFFAOYSA-N -1 0 330.406 1.520 40 0 EDABRM CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000098043885 219073389 /nfs/dbraw/zinc/07/33/89/219073389.db2.gz GYLAFPKEPIVJKM-MNOVXSKESA-N -1 0 346.449 1.708 40 0 EDABRM CCOC(=O)CS[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000100855622 219108512 /nfs/dbraw/zinc/10/85/12/219108512.db2.gz YHYJHDDZHSKJFY-LLVKDONJSA-N -1 0 337.353 1.313 40 0 EDABRM O=C([O-])C1=Nc2nc(C(F)(F)F)nn2[C@@H](c2cccc(O)c2)C1 ZINC000102335910 304036086 /nfs/dbraw/zinc/03/60/86/304036086.db2.gz JUARCJYGPPESPR-SECBINFHSA-N -1 0 326.234 1.986 40 0 EDABRM CC(=O)Nc1nnc(S(=O)(=O)[N-]CCC2=CCCCC2)s1 ZINC000036182544 213075990 /nfs/dbraw/zinc/07/59/90/213075990.db2.gz OUXJPZKPHLSTAV-UHFFFAOYSA-N -1 0 330.435 1.665 40 0 EDABRM CCCCNc1ccc(S(=O)(=O)NCCCO)cc1C(=O)[O-] ZINC000217592334 241260823 /nfs/dbraw/zinc/26/08/23/241260823.db2.gz QSIOITYVJOBLPF-UHFFFAOYSA-N -1 0 330.406 1.258 40 0 EDABRM CC(C)CCNc1ccc(S(=O)(=O)NCCCO)cc1C(=O)[O-] ZINC000217595378 241263439 /nfs/dbraw/zinc/26/34/39/241263439.db2.gz MHLRLQUPMFWZMA-UHFFFAOYSA-N -1 0 344.433 1.504 40 0 EDABRM CCC[C@@H](C)Nc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCOC ZINC000217467172 241253094 /nfs/dbraw/zinc/25/30/94/241253094.db2.gz NBCFVTRWROBNSL-LLVKDONJSA-N -1 0 344.433 1.910 40 0 EDABRM CCS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(COC)C(=O)[O-] ZINC000218148603 241302336 /nfs/dbraw/zinc/30/23/36/241302336.db2.gz BTXAAJYKDNSGIM-GZBFAFLISA-N -1 0 342.369 1.033 40 0 EDABRM O=C([O-])COc1ccccc1CN1CCO[C@H](c2cnccn2)C1 ZINC000257202434 244124449 /nfs/dbraw/zinc/12/44/49/244124449.db2.gz ALUBWCTXIYQPII-INIZCTEOSA-N -1 0 329.356 1.514 40 0 EDABRM Cc1[nH]c(=O)n(-c2ccc(Cl)c(Cl)c2)c(=O)c1CC(=O)[O-] ZINC000020156494 212107846 /nfs/dbraw/zinc/10/78/46/212107846.db2.gz TZBSVUGQZSPIQV-UHFFFAOYSA-N -1 0 329.139 1.768 40 0 EDABRM CCOC(=O)C=C([O-])c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000085396748 217664019 /nfs/dbraw/zinc/66/40/19/217664019.db2.gz IZHRAAGKEMPZMQ-UHFFFAOYSA-N -1 0 339.413 1.997 40 0 EDABRM O=C([O-])CN1C(=O)N/C(=C/c2ccc(O)c(Br)c2)C1=O ZINC000408597192 250306706 /nfs/dbraw/zinc/30/67/06/250306706.db2.gz UCUNHODXRSHMSF-XBXARRHUSA-N -1 0 341.117 1.132 40 0 EDABRM CC(=O)O[C@@H]1C[C@H](C(C)(C)O)O[C@@H]2CC[C@](C)(O)[C@@H](C(=O)[O-])[C@@]12C ZINC000252516249 278221010 /nfs/dbraw/zinc/22/10/10/278221010.db2.gz QRCCFDIDLFCYHO-WWVGUFAPSA-N -1 0 344.404 1.098 40 0 biogenic,in-vitro EDABRM COc1ccc2c(c1)O[C@@]1(CC2=O)CCC(=O)N([C@@H](C)C(=O)[O-])CC1 ZINC000072328075 295268793 /nfs/dbraw/zinc/26/87/93/295268793.db2.gz LRKYFZDNGAIXMR-VOJFVSQTSA-N -1 0 347.367 1.885 40 0 EDABRM CCSc1nnc(NC(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@H]2O3)s1 ZINC000225631441 443116937 /nfs/dbraw/zinc/11/69/37/443116937.db2.gz PBRWTBFTFGJNAE-OSMVPFSASA-N -1 0 327.387 1.243 40 0 EDABRM O=C([O-])[C@H]1[C@@H]2C=C[C@@]3(CN(Cc4c(F)cccc4Cl)C(=O)[C@@H]13)O2 ZINC000004342983 210176360 /nfs/dbraw/zinc/17/63/60/210176360.db2.gz SOIQCTCZLBBALQ-JFILPPLUSA-N -1 0 337.734 1.846 40 0 EDABRM O=C(Nc1ccc2c(c1)OCCO2)c1snc2c1[n-]cnc2=O ZINC000013564128 304004813 /nfs/dbraw/zinc/00/48/13/304004813.db2.gz QRTYUVLVGGDCTF-UHFFFAOYSA-N -1 0 330.325 1.815 40 0 EDABRM CC(C)(C)OC(=O)N[C@H](C(=O)[O-])[C@H](O)c1ccc2c(c1)OCO2 ZINC000036040077 213058361 /nfs/dbraw/zinc/05/83/61/213058361.db2.gz BJQJOBNEPFXROF-NWDGAFQWSA-N -1 0 325.317 1.427 40 0 EDABRM COC[C@H](C)NS(=O)(=O)c1ccc(N2CCCC2)c(C(=O)[O-])c1 ZINC000217667066 241268728 /nfs/dbraw/zinc/26/87/28/241268728.db2.gz YEGGDWBOXFLXSE-NSHDSACASA-N -1 0 342.417 1.298 40 0 EDABRM CCCCNc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCOC ZINC000217464099 241250131 /nfs/dbraw/zinc/25/01/31/241250131.db2.gz GWPFEQAFQLCFIP-UHFFFAOYSA-N -1 0 330.406 1.522 40 0 EDABRM CCCCNc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCCO ZINC000217460390 241250811 /nfs/dbraw/zinc/25/08/11/241250811.db2.gz JUKDKNOUPPYHJI-UHFFFAOYSA-N -1 0 330.406 1.258 40 0 EDABRM CC(C)CCNc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCCO ZINC000217463437 241250919 /nfs/dbraw/zinc/25/09/19/241250919.db2.gz SCGOVICMBVEAHK-UHFFFAOYSA-N -1 0 344.433 1.504 40 0 EDABRM Cc1nc([N-]S(C)(=O)=O)sc1C(=O)NCCc1ccccc1 ZINC000225877118 242067736 /nfs/dbraw/zinc/06/77/36/242067736.db2.gz FHJQNGJAWGYGMQ-UHFFFAOYSA-N -1 0 339.442 1.796 40 0 EDABRM Cc1nc([N-]S(C)(=O)=O)sc1C(=O)NCc1cccnc1 ZINC000225877213 242068632 /nfs/dbraw/zinc/06/86/32/242068632.db2.gz VTQVLPIOIXPGDK-UHFFFAOYSA-N -1 0 326.403 1.148 40 0 EDABRM Cc1cc2nc(C3CCN(C(=O)c4ccn(C)n4)CC3)cc(=O)n2[n-]1 ZINC000257244405 244253262 /nfs/dbraw/zinc/25/32/62/244253262.db2.gz ILDABODFOGAKEJ-UHFFFAOYSA-N -1 0 340.387 1.497 40 0 EDABRM Cc1cc2nc(C3CCN(C(=O)c4cnccn4)CC3)cc(=O)n2[n-]1 ZINC000257271812 244378881 /nfs/dbraw/zinc/37/88/81/244378881.db2.gz MZWPZCMTPLBWOA-UHFFFAOYSA-N -1 0 338.371 1.553 40 0 EDABRM O=C([O-])[C@H]1[C@@H](C(=O)Nc2ccccc2OC(F)F)[C@H]2C=C[C@@H]1O2 ZINC000225714127 304209744 /nfs/dbraw/zinc/20/97/44/304209744.db2.gz RALRHHSCMSKXTK-NOOOWODRSA-N -1 0 325.267 1.881 40 0 EDABRM O=C([O-])Cn1nc2ccc(-c3nc(-c4ccccc4)no3)cn2c1=O ZINC000096530631 218882463 /nfs/dbraw/zinc/88/24/63/218882463.db2.gz DUXQBOORSKUDHO-UHFFFAOYSA-N -1 0 337.295 1.298 40 0 EDABRM CC(C)C[C@H](NC(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12)C(=O)[O-] ZINC000136342188 279185643 /nfs/dbraw/zinc/18/56/43/279185643.db2.gz XYCDTEXPPATTQV-MJBXVCDLSA-N -1 0 347.415 1.476 40 0 EDABRM CN(C(=O)[C@H]1[C@H](C(=O)[O-])C1(C)C)[C@@H]1CCc2ccccc2NC1=O ZINC000070666598 288915395 /nfs/dbraw/zinc/91/53/95/288915395.db2.gz KHTOPLGFWYEBPT-MGPQQGTHSA-N -1 0 330.384 1.755 40 0 EDABRM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=CC=Cc2cccc([N+](=O)[O-])c2)[nH]1 ZINC000008378465 441091331 /nfs/dbraw/zinc/09/13/31/441091331.db2.gz DXOPUEINNZPVTC-BQJQTIKASA-N -1 0 330.256 1.606 40 0 EDABRM O=C([O-])c1ccc(NC(=O)CCN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)cc1 ZINC000013688956 441164496 /nfs/dbraw/zinc/16/44/96/441164496.db2.gz BZORTSVNJRHFNN-OKILXGFUSA-N -1 0 342.351 1.665 40 0 EDABRM N#CCOc1ccc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc1 ZINC000017473631 441242567 /nfs/dbraw/zinc/24/25/67/441242567.db2.gz GKKUMHFSDCGULP-YRNVUSSQSA-N -1 0 334.378 1.875 40 0 EDABRM COc1cc(OC)nc([N-]S(=O)(=O)c2ccc(Cl)cc2)n1 ZINC000016215077 441217443 /nfs/dbraw/zinc/21/74/43/441217443.db2.gz JJFBJFNIVNDXKJ-UHFFFAOYSA-N -1 0 329.765 1.948 40 0 EDABRM CCc1nc(C)c(CN2C[C@@H](O)[C@H](Oc3cccc(C(=O)[O-])c3)C2)[nH]1 ZINC000257292544 443134835 /nfs/dbraw/zinc/13/48/35/443134835.db2.gz QMAPOWRFDOUQAV-HZPDHXFCSA-N -1 0 345.399 1.603 40 0 EDABRM CNC(=O)[C@H]1CN(Cc2ccc(-c3ccccc3C(=O)[O-])o2)CCO1 ZINC000257317844 443145057 /nfs/dbraw/zinc/14/50/57/443145057.db2.gz VLKNNEPSAGCPQZ-MRXNPFEDSA-N -1 0 344.367 1.592 40 0 EDABRM CS(=O)(=O)N1CCC[C@H]1c1ccnc(-c2cncc(C(=O)[O-])c2)c1 ZINC000257212966 443124913 /nfs/dbraw/zinc/12/49/13/443124913.db2.gz CFPWCSAFEKLEOT-HNNXBMFYSA-N -1 0 347.396 1.938 40 0 EDABRM O=C([O-])CNc1nc(Nc2cccc(O)c2)cc(C(F)(F)F)n1 ZINC000329005707 444442453 /nfs/dbraw/zinc/44/24/53/444442453.db2.gz KYPRFXVQGHLRAB-UHFFFAOYSA-N -1 0 328.250 1.285 40 0 EDABRM CCCNc1ccc(S(=O)(=O)N[C@@H](C)COC)cc1C(=O)[O-] ZINC000217662224 535202888 /nfs/dbraw/zinc/20/28/88/535202888.db2.gz QBRSRVAEZAIHTC-JTQLQIEISA-N -1 0 330.406 1.520 40 0 EDABRM CCN(CC)S(=O)(=O)c1ccc(OCC(=O)[O-])c2ncccc12 ZINC000217695669 535634860 /nfs/dbraw/zinc/63/48/60/535634860.db2.gz MGGRFQWFRBMYRH-UHFFFAOYSA-N -1 0 338.385 1.729 40 0 EDABRM CNC(=O)c1cccc(CCC(=O)N2CCC(CC(=O)[O-])CC2)c1 ZINC000263249077 536437155 /nfs/dbraw/zinc/43/71/55/536437155.db2.gz ITHLCFDYQDLJJN-UHFFFAOYSA-N -1 0 332.400 1.692 40 0 EDABRM COC[C@@H](C)Nc1ccc(C(=O)[O-])cc1S(=O)(=O)NC1CC1 ZINC000217442809 536554447 /nfs/dbraw/zinc/55/44/47/536554447.db2.gz IBRNCTLTICDZHP-SECBINFHSA-N -1 0 328.390 1.272 40 0 EDABRM O=C([O-])c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1 ZINC000004113221 210123946 /nfs/dbraw/zinc/12/39/46/210123946.db2.gz YBEJXXWNZYLBEL-UHFFFAOYSA-N -1 0 335.337 1.957 40 0 EDABRM CCNc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCCOC(C)C ZINC000217709322 241270775 /nfs/dbraw/zinc/27/07/75/241270775.db2.gz RRVHZPRCLMXLBR-UHFFFAOYSA-N -1 0 344.433 1.910 40 0 EDABRM O=C([O-])c1cnc(COc2c(F)c(F)c(F)c(F)c2F)[nH]c1=O ZINC000217383452 241246809 /nfs/dbraw/zinc/24/68/09/241246809.db2.gz RQDLQVBPQPAXGM-UHFFFAOYSA-N -1 0 336.172 1.743 40 0 EDABRM CCOc1ccccc1NC(=O)C[C@H]1SC[C@@H](C(=O)[O-])NC1=O ZINC000020635108 212158051 /nfs/dbraw/zinc/15/80/51/212158051.db2.gz JPJIJWLRSKPCFG-CMPLNLGQSA-N -1 0 338.385 1.099 40 0 EDABRM O=C([O-])c1cccc(O[C@@H]2CN(C(=O)c3ccc(F)cc3)C[C@H]2O)c1 ZINC000257265582 244361535 /nfs/dbraw/zinc/36/15/35/244361535.db2.gz LZGOWFANBAPCQV-HZPDHXFCSA-N -1 0 345.326 1.788 40 0 EDABRM Cc1cc([N-]S(=O)(=O)c2ccc3c(c2)NC(=O)[C@H](C)O3)nn1C ZINC000012147721 301364364 /nfs/dbraw/zinc/36/43/64/301364364.db2.gz IFYYFDPWAUXDDG-VIFPVBQESA-N -1 0 336.373 1.249 40 0 EDABRM CC(=O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000005632926 440963042 /nfs/dbraw/zinc/96/30/42/440963042.db2.gz TYISSGFGUZUDKJ-STQMWFEESA-N -1 0 328.409 1.112 40 0 EDABRM CCOC(=O)C=C([O-])c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000085396747 441437789 /nfs/dbraw/zinc/43/77/89/441437789.db2.gz ZQBZFHBUYVQRDQ-UHFFFAOYSA-N -1 0 325.386 1.607 40 0 EDABRM CC(C)C[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 ZINC000223656843 443092216 /nfs/dbraw/zinc/09/22/16/443092216.db2.gz CTVNYJPQYWZRPD-UHFFFAOYSA-N -1 0 340.430 1.725 40 0 EDABRM CCOc1ccc(-n2nc(C(=O)[O-])c(N3CCN(C)CC3)n2)cc1 ZINC000256049104 443116098 /nfs/dbraw/zinc/11/60/98/443116098.db2.gz YEICOVNBADPYIE-UHFFFAOYSA-N -1 0 331.376 1.116 40 0 EDABRM CC(C)CN1Cc2c(C(=O)[O-])ncn2-c2ccccc2S1(=O)=O ZINC000306143732 444288381 /nfs/dbraw/zinc/28/83/81/444288381.db2.gz YKYULCXYYSWTDS-UHFFFAOYSA-N -1 0 335.385 1.731 40 0 EDABRM O=C([O-])CNc1nc(NCc2cccs2)cc(-c2ccccn2)n1 ZINC000328993773 444437323 /nfs/dbraw/zinc/43/73/23/444437323.db2.gz JBOWGFDKKAKJAL-UHFFFAOYSA-N -1 0 341.396 1.553 40 0 EDABRM Cc1cccc(OC[C@]2(O)CCN(C(=O)CCc3cc(=O)[n-]o3)C2)c1 ZINC000585275426 448719513 /nfs/dbraw/zinc/71/95/13/448719513.db2.gz ANOPQOWWAVMZAD-SFHVURJKSA-N -1 0 346.383 1.664 40 0 EDABRM C=CC(=O)N1CCC[C@H]1c1cc([N-]c2nnc(C)s2)nc(C)n1 ZINC000585292643 448736371 /nfs/dbraw/zinc/73/63/71/448736371.db2.gz PZEZYHSMSLSLIV-LBPRGKRZSA-N -1 0 330.417 2.538 40 0 EDABRM O=C([O-])Cn1cc(NC(=O)[C@@H]2CCN(c3ccc(F)cc3)C2=O)cn1 ZINC000647746065 452480204 /nfs/dbraw/zinc/48/02/04/452480204.db2.gz YCBILHZJCRPZLN-ZDUSSCGKSA-N -1 0 346.318 1.098 40 0 EDABRM CCCNS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCCOCC ZINC000217414504 535179229 /nfs/dbraw/zinc/17/92/29/535179229.db2.gz DWHCXJJCUBRIIS-UHFFFAOYSA-N -1 0 344.433 1.912 40 0 EDABRM COCCNc1ccc(C(=O)[O-])cc1S(=O)(=O)NC(C)(C)C ZINC000217433678 536895472 /nfs/dbraw/zinc/89/54/72/536895472.db2.gz SCAGOLXUHSLDLY-UHFFFAOYSA-N -1 0 330.406 1.520 40 0 EDABRM CC1(C)S[C@H]2[C@H](NC(=O)/C=C\c3ccccc3)C(=O)N2[C@H]1C(=O)[O-] ZINC000104310908 219372595 /nfs/dbraw/zinc/37/25/95/219372595.db2.gz PESMSDATOHZVBN-YIXXOJGJSA-N -1 0 346.408 1.332 40 0 EDABRM O=C([O-])[C@@H](OC(=O)CNC(=O)c1ccccc1)c1ccc(F)cc1 ZINC000001571998 209761081 /nfs/dbraw/zinc/76/10/81/209761081.db2.gz ZPGGRVCGOMUFDI-HNNXBMFYSA-N -1 0 331.299 1.925 40 0 EDABRM CCSc1nnc(NC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@H]2O3)s1 ZINC000197427267 241034140 /nfs/dbraw/zinc/03/41/40/241034140.db2.gz PBRWTBFTFGJNAE-YWIQKCBGSA-N -1 0 327.387 1.243 40 0 EDABRM CC(C)CNC(=O)c1ccc2c(c1)n1c([O-])nnc1n(C(C)C)c2=O ZINC000021730306 212246154 /nfs/dbraw/zinc/24/61/54/212246154.db2.gz MKEMTGRZDSELQQ-UHFFFAOYSA-N -1 0 343.387 1.717 40 0 EDABRM Cc1c(Cl)cccc1NC(=O)C[C@H]1SC[C@H](C(=O)[O-])NC1=O ZINC000020635194 212157991 /nfs/dbraw/zinc/15/79/91/212157991.db2.gz IOPQGJXUECBLAM-GHMZBOCLSA-N -1 0 342.804 1.662 40 0 EDABRM O=C(C=c1[n-]c(=Cc2ccc(F)cc2)c(=O)[nH]c1=O)c1ccccc1 ZINC000253496375 244003301 /nfs/dbraw/zinc/00/33/01/244003301.db2.gz GSOQJBQLXPJMHP-UHFFFAOYSA-N -1 0 336.322 1.107 40 0 EDABRM Cc1ccccc1-n1cccc1/C=C1/NC(=O)N(CC(=O)[O-])C1=O ZINC000408591848 250304686 /nfs/dbraw/zinc/30/46/86/250304686.db2.gz KVBJBYKDTHUVQR-UKTHLTGXSA-N -1 0 325.324 1.763 40 0 EDABRM COc1cc2c(CCNC(C)=O)c[nH]c2cc1OS(=O)(=O)[O-] ZINC000002020212 295029229 /nfs/dbraw/zinc/02/92/29/295029229.db2.gz QQEILXDLZRLTME-UHFFFAOYSA-N -1 0 328.346 1.037 40 0 endogenous,in-man EDABRM COc1ccc(CCNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])cc1OC ZINC000005918302 295120774 /nfs/dbraw/zinc/12/07/74/295120774.db2.gz PSAOHKALWYJJHB-CLWVCHIJSA-N -1 0 349.383 1.241 40 0 EDABRM COc1ccc(CCNC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])cc1OC ZINC000004166192 295120880 /nfs/dbraw/zinc/12/08/80/295120880.db2.gz REYPTNTVIZTNMC-GFOFROLCSA-N -1 0 345.395 1.885 40 0 EDABRM COc1ccc(OC)c(S(=O)(=O)N2CCCC[C@@H]2C(=O)[O-])c1 ZINC000000248460 295176990 /nfs/dbraw/zinc/17/69/90/295176990.db2.gz AFFSMJKYUVODFX-LLVKDONJSA-N -1 0 329.374 1.332 40 0 EDABRM Cc1ccsc1C(=O)N1CC[C@H](N2CCOCC2)C[C@H]1C(=O)[O-] ZINC000096069101 302301032 /nfs/dbraw/zinc/30/10/32/302301032.db2.gz FOPIHQXOSDJNPL-STQMWFEESA-N -1 0 338.429 1.447 40 0 EDABRM CC(=O)CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)[O-] ZINC000005633060 440963025 /nfs/dbraw/zinc/96/30/25/440963025.db2.gz TYISSGFGUZUDKJ-CHWSQXEVSA-N -1 0 328.409 1.112 40 0 EDABRM O=S(=O)([N-]CCc1c[nH]cn1)c1c(F)c(F)c(F)c(F)c1F ZINC000006694498 441007648 /nfs/dbraw/zinc/00/76/48/441007648.db2.gz KKJQFVYPUSXPPG-UHFFFAOYSA-N -1 0 341.261 1.626 40 0 EDABRM O=C(CSc1nc2[nH]c(=O)cc([O-])c2s1)Nc1nncs1 ZINC000013568704 441160882 /nfs/dbraw/zinc/16/08/82/441160882.db2.gz DJQPVEPBMFSJBG-UHFFFAOYSA-N -1 0 341.399 1.273 40 0 EDABRM Cc1cc(OC(=O)C[C@@H](O)[C@](C)(CO)C(=O)[O-])cc(C)c1Cl ZINC000253372428 443051050 /nfs/dbraw/zinc/05/10/50/443051050.db2.gz FHSFGKOTLUEZAH-ABAIWWIYSA-N -1 0 330.764 1.696 40 0 EDABRM CCC(C)(C)[N-]S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1 ZINC000225554682 443112049 /nfs/dbraw/zinc/11/20/49/443112049.db2.gz POYSWDAZZXDQIE-UHFFFAOYSA-N -1 0 334.467 1.990 40 0 EDABRM CCn1ccc(C(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)[O-])n1 ZINC000575410852 449095168 /nfs/dbraw/zinc/09/51/68/449095168.db2.gz GRPGWSHBVNEGDQ-NSHDSACASA-N -1 0 325.365 1.844 40 0 EDABRM CCOCCCNc1ccc(C(=O)[O-])cc1S(=O)(=O)NC(C)C ZINC000217417858 535551432 /nfs/dbraw/zinc/55/14/32/535551432.db2.gz FKAQQQMCDDAOMC-UHFFFAOYSA-N -1 0 344.433 1.910 40 0 EDABRM CNS(=O)(=O)c1ccc(NCCc2ccccc2)c(C(=O)[O-])c1 ZINC000217536724 536319981 /nfs/dbraw/zinc/31/99/81/536319981.db2.gz DPUNQUNKYSWIJM-UHFFFAOYSA-N -1 0 334.397 1.948 40 0 EDABRM COC[C@@H](C)Nc1ccc(S(=O)(=O)NC(C)C)cc1C(=O)[O-] ZINC000217548397 536553932 /nfs/dbraw/zinc/55/39/32/536553932.db2.gz WVBRAXWXNMNKMY-SNVBAGLBSA-N -1 0 330.406 1.518 40 0 EDABRM O=C([O-])[C@H]1C[C@@H](O)CN1C(=O)COc1ccc(Cl)cc1Cl ZINC000037450053 213148059 /nfs/dbraw/zinc/14/80/59/213148059.db2.gz WMCQRHDBSKYLHY-PSASIEDQSA-N -1 0 334.155 1.419 40 0 EDABRM CC[C@@H](C)NS(=O)(=O)c1cc(C(=O)[O-])ccc1N[C@@H](C)COC ZINC000217432017 241249956 /nfs/dbraw/zinc/24/99/56/241249956.db2.gz YYKKETWLDBOCGZ-MNOVXSKESA-N -1 0 344.433 1.908 40 0 EDABRM CCS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(COC)C(=O)[O-] ZINC000218447300 241325054 /nfs/dbraw/zinc/32/50/54/241325054.db2.gz LTQODGRBUJRCGA-MBNYWOFBSA-N -1 0 332.805 1.958 40 0 EDABRM Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3ccccc3)[C@@]2(CO)C(=O)[O-])cc1 ZINC000218050315 241294134 /nfs/dbraw/zinc/29/41/34/241294134.db2.gz CMBXNNHKDHTMJE-XYJFISCASA-N -1 0 346.404 1.998 40 0 EDABRM Cc1[nH]c(=O)n(-c2ccc(Br)cc2)c(=O)c1CC(=O)[O-] ZINC000020156490 212107235 /nfs/dbraw/zinc/10/72/35/212107235.db2.gz DXHTZIMGPFJRPM-UHFFFAOYSA-N -1 0 339.145 1.224 40 0 EDABRM CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCC(=O)[O-])cc1 ZINC000020199905 212110485 /nfs/dbraw/zinc/11/04/85/212110485.db2.gz OZXQVVINQYWIHA-UHFFFAOYSA-N -1 0 328.390 1.520 40 0 EDABRM O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)Nc1ccc(Cn2cncn2)cc1 ZINC000017070978 304210999 /nfs/dbraw/zinc/21/09/99/304210999.db2.gz BOLJWIFFLMICBP-VRKREXBASA-N -1 0 338.367 1.788 40 0 EDABRM O=C([O-])[C@H]1[C@H]2C=C[C@@]3(O2)[C@H]2[C@@H]4CCO[C@@H]4c4ccccc4N2C(=O)[C@@H]13 ZINC000104294208 304211069 /nfs/dbraw/zinc/21/10/69/304211069.db2.gz ADBRMMHYTJFVFR-LLNBWRIOSA-N -1 0 339.347 1.517 40 0 EDABRM NC(=O)c1cc(Cl)cc(S(=O)(=O)N2CCCC[C@H]2C(=O)[O-])c1 ZINC000262154982 303340362 /nfs/dbraw/zinc/34/03/62/303340362.db2.gz BDNUNDHVNQHCFF-NSHDSACASA-N -1 0 346.792 1.067 40 0 EDABRM O=C([O-])CNc1nc(Nc2cccc(O)c2)cc(-c2ccccn2)n1 ZINC000329004260 444441604 /nfs/dbraw/zinc/44/16/04/444441604.db2.gz KQMRDYYMZNLVOQ-UHFFFAOYSA-N -1 0 337.339 1.328 40 0 EDABRM C[C@@H]1CC[C@H](C(=O)[O-])N1S(=O)(=O)c1ccc2ncsc2c1 ZINC000650233198 452618489 /nfs/dbraw/zinc/61/84/89/452618489.db2.gz CADZZUWLKXGAAK-LDYMZIIASA-N -1 0 326.399 1.923 40 0 EDABRM Cc1noc([N-]S(=O)(=O)c2ccc(NC(N)=S)cc2)c1C ZINC000005598777 501014296 /nfs/dbraw/zinc/01/42/96/501014296.db2.gz XGGUTNKDMHJKLZ-UHFFFAOYSA-N -1 0 326.403 1.748 40 0 EDABRM Cc1nc2cc([C@@H]3CCCN(C(=O)[C@@H]4CCCO4)C3)[n-]n2c(=O)c1C ZINC000100137627 219092615 /nfs/dbraw/zinc/09/26/15/219092615.db2.gz GIONLQRCWMTMPB-HIFRSBDPSA-N -1 0 344.415 1.937 40 0 EDABRM Cc1c(Cl)cccc1NC(=O)C[C@H]1SC[C@@H](C(=O)[O-])NC1=O ZINC000020635188 212158522 /nfs/dbraw/zinc/15/85/22/212158522.db2.gz IOPQGJXUECBLAM-WDEREUQCSA-N -1 0 342.804 1.662 40 0 EDABRM Cc1cc2nc([C@@H]3CCCCN3CC(=O)N3CCCC3)cc(=O)n2[n-]1 ZINC000257263576 244352315 /nfs/dbraw/zinc/35/23/15/244352315.db2.gz LQQCUOBALMURGT-HNNXBMFYSA-N -1 0 343.431 1.893 40 0 EDABRM Cc1cc(C(=O)N2CCC(c3cc(=O)n4[n-]ccc4n3)CC2)no1 ZINC000257316798 244507401 /nfs/dbraw/zinc/50/74/01/244507401.db2.gz VHAOFGAYQLBNDY-UHFFFAOYSA-N -1 0 327.344 1.751 40 0 EDABRM COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1Cl ZINC000408594143 250304512 /nfs/dbraw/zinc/30/45/12/250304512.db2.gz SNJYNKOMZOECLM-RUDMXATFSA-N -1 0 345.138 1.979 40 0 EDABRM NC(=O)c1c(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])sc2c1CCC2 ZINC000035898085 303338526 /nfs/dbraw/zinc/33/85/26/303338526.db2.gz IYLZVIBRIULOIL-FCMYFTRRSA-N -1 0 346.408 1.797 40 0 EDABRM O=C(NC1CC1)c1nc2c(nnn2Cc2cccc(Cl)c2)c(=O)[n-]1 ZINC000013086426 441153456 /nfs/dbraw/zinc/15/34/56/441153456.db2.gz UFIYRACLKAZVPZ-UHFFFAOYSA-N -1 0 344.762 1.521 40 0 EDABRM O=C([O-])[C@@H]1CS[C@@H](CC(=O)Nc2cccc(Cl)c2)C(=O)N1 ZINC000013636861 441162616 /nfs/dbraw/zinc/16/26/16/441162616.db2.gz ZSMVOFTXFXRUEK-UWVGGRQHSA-N -1 0 328.777 1.353 40 0 EDABRM Cc1cc2nc([C@@H]3CCN(C(=O)c4ccn(C)n4)C3)cc(=O)n2[n-]1 ZINC000019129819 441254059 /nfs/dbraw/zinc/25/40/59/441254059.db2.gz ZCNHOFYIDFRGAG-LLVKDONJSA-N -1 0 326.360 1.107 40 0 EDABRM CC(=O)Nc1nnc(S(=O)(=O)[N-][C@@H](C)c2ccc(C)cc2)s1 ZINC000224617970 443098795 /nfs/dbraw/zinc/09/87/95/443098795.db2.gz BKPJRHVRZCCCHF-VIFPVBQESA-N -1 0 340.430 1.844 40 0 EDABRM COc1ccccc1[C@H]1Cn2ccnc2CN1C(=O)CCC(=O)[O-] ZINC000257341970 443155664 /nfs/dbraw/zinc/15/56/64/443155664.db2.gz ZMPHSXNNLDISOX-CYBMUJFWSA-N -1 0 329.356 1.840 40 0 EDABRM O=C([O-])[C@@]1(CO)[C@H](S(=O)(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000242728118 443211735 /nfs/dbraw/zinc/21/17/35/443211735.db2.gz YTXLMGAZTPAPGW-BFYDXBDKSA-N -1 0 332.377 1.690 40 0 EDABRM CO[C@@H]1COC[C@@H](N(C)Cc2ccccc2OCC(=O)[O-])[C@@H]1OC ZINC000585290318 448736397 /nfs/dbraw/zinc/73/63/97/448736397.db2.gz BNIUTQCCIOWECE-UNEWFSDZSA-N -1 0 339.388 1.011 40 0 EDABRM CS(=O)(=O)C[C@H]1CCCN1C(=O)CC1(CC(=O)[O-])CCCCC1 ZINC000634928716 451613864 /nfs/dbraw/zinc/61/38/64/451613864.db2.gz UULXVFRJNSVYSM-CYBMUJFWSA-N -1 0 345.461 1.837 40 0 EDABRM CC(=O)Nc1nnc(S(=O)(=O)[N-]C[C@@H](C)c2ccccc2)s1 ZINC000225138020 485813214 /nfs/dbraw/zinc/81/32/14/485813214.db2.gz LWZYHDYDAKTMBU-SECBINFHSA-N -1 0 340.430 1.579 40 0 EDABRM Cc1nn(C)cc1CN1CCN(C(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])CC1 ZINC000036611007 213100441 /nfs/dbraw/zinc/10/04/41/213100441.db2.gz FFGWFCFJTNACMP-CVEARBPZSA-N -1 0 346.431 1.040 40 0 EDABRM CCc1nnc([N-]c2cc([C@H]3CCCN3CC(N)=O)nc(C)n2)s1 ZINC000072360963 216167410 /nfs/dbraw/zinc/16/74/10/216167410.db2.gz HNUOSXBZELLMFC-LLVKDONJSA-N -1 0 347.448 1.565 40 0 EDABRM COCCCNS(=O)(=O)c1cc(C(=O)[O-])ccc1N1CCCC1 ZINC000217469950 241252764 /nfs/dbraw/zinc/25/27/64/241252764.db2.gz FAAPPBWPSWJVPC-UHFFFAOYSA-N -1 0 342.417 1.300 40 0 EDABRM O=C([O-])CNS(=O)(=O)c1ccc(Nc2cc(Cl)ncn2)cc1 ZINC000226105358 242089207 /nfs/dbraw/zinc/08/92/07/242089207.db2.gz RMUGSKUSKVIELS-UHFFFAOYSA-N -1 0 342.764 1.237 40 0 EDABRM COCC(=O)N1CCC[C@@H]1c1cncc(-c2cncc(C(=O)[O-])c2)n1 ZINC000257234874 244227123 /nfs/dbraw/zinc/22/71/23/244227123.db2.gz GVKSZMFUUPRALD-OAHLLOKOSA-N -1 0 342.355 1.547 40 0 EDABRM Cc1nc([C@@H]2COCCN2Cc2ccc(C(=O)[O-])cc2)cc(=O)[nH]1 ZINC000257272870 244382452 /nfs/dbraw/zinc/38/24/52/244382452.db2.gz NEEGYGPVILLJHO-HNNXBMFYSA-N -1 0 329.356 1.762 40 0 EDABRM O=C([O-])Cc1ccc(O[C@@H]2CN(Cc3ncccc3F)C[C@H]2O)cc1 ZINC000257279199 244399872 /nfs/dbraw/zinc/39/98/72/244399872.db2.gz OFMSUSGOPUVMDW-IAGOWNOFSA-N -1 0 346.358 1.472 40 0 EDABRM COc1cc(CNc2cccc(C(=O)[O-])c2)ccc1OCC(N)=O ZINC000408613867 250306127 /nfs/dbraw/zinc/30/61/27/250306127.db2.gz WQQRCMZLWIYQDN-UHFFFAOYSA-N -1 0 330.340 1.870 40 0 EDABRM CC(C)(C)OC(=O)N1CCN(c2ncc(Cl)cn2)[C@@H](C(=O)[O-])C1 ZINC000072202870 278400533 /nfs/dbraw/zinc/40/05/33/278400533.db2.gz OGEHQOJHDWSXAQ-SNVBAGLBSA-N -1 0 342.783 1.640 40 0 EDABRM C[C@H](C(=O)[O-])N1CC[C@@]2(CCC1=O)CNC(=O)c1ccccc1O2 ZINC000019080800 298217437 /nfs/dbraw/zinc/21/74/37/298217437.db2.gz KEBNDKCJMGAHFD-DIFFPNOSSA-N -1 0 332.356 1.033 40 0 EDABRM C[C@H]1COc2c(N3CCN(C)CC3)ccc3c(=O)c(C(=O)[O-])cn1c32 ZINC000013535560 441160203 /nfs/dbraw/zinc/16/02/03/441160203.db2.gz ANLIAKDHRADSBT-NSHDSACASA-N -1 0 343.383 1.405 40 0 in-vitro EDABRM CC(C)(C)OC(=O)N1CCN(c2cc(Cl)ncn2)[C@@H](C(=O)[O-])C1 ZINC000072203635 441206683 /nfs/dbraw/zinc/20/66/83/441206683.db2.gz LRBULWJVBGVUIL-SECBINFHSA-N -1 0 342.783 1.640 40 0 EDABRM CCC(=O)Nc1nnc(S(=O)(=O)[N-]Cc2ccc(F)cc2)s1 ZINC000225404316 443101773 /nfs/dbraw/zinc/10/17/73/443101773.db2.gz OHXIMJPFHDEMMO-UHFFFAOYSA-N -1 0 344.393 1.504 40 0 EDABRM COC(=O)[C@]1(C(C)=O)NC(C)=C(c2ccccc2)C(C(=O)[O-])=C1C ZINC000408722665 447679392 /nfs/dbraw/zinc/67/93/92/447679392.db2.gz VQSZHTVUMWSIBG-SFHVURJKSA-N -1 0 329.352 1.923 40 0 EDABRM O=C([O-])Cn1cc(NC(=O)[C@@H]2C[C@H]2c2ccc3c(c2)OCCO3)cn1 ZINC000647745120 452479066 /nfs/dbraw/zinc/47/90/66/452479066.db2.gz RABJWBMBMQFJFQ-QWHCGFSZSA-N -1 0 343.339 1.481 40 0 EDABRM CC[C@@H](C)NS(=O)(=O)c1ccc(NCCCO)c(C(=O)[O-])c1 ZINC000217558843 535602648 /nfs/dbraw/zinc/60/26/48/535602648.db2.gz ZAOCDDBISNRBJD-SNVBAGLBSA-N -1 0 330.406 1.256 40 0 EDABRM O=C([O-])[C@H]1[C@H]2C=C[C@]3(O2)[C@H]1C(=O)N1c2ccccc2[C@H]2OCC[C@H]2[C@H]13 ZINC000004044184 210107856 /nfs/dbraw/zinc/10/78/56/210107856.db2.gz ADBRMMHYTJFVFR-FWALRHFXSA-N -1 0 339.347 1.517 40 0 EDABRM CCOc1ccc([N-]S(=O)(=O)c2nnc(NC(C)=O)s2)cc1 ZINC000036182842 213076068 /nfs/dbraw/zinc/07/60/68/213076068.db2.gz UNPDHQHJBGYWFT-UHFFFAOYSA-N -1 0 342.402 1.696 40 0 EDABRM COc1ccc(C(=O)N(CC(=O)[O-])n2c(C)cc(C=O)c2C)cc1 ZINC000034776601 212986064 /nfs/dbraw/zinc/98/60/64/212986064.db2.gz FOETXFFROIRIGS-UHFFFAOYSA-N -1 0 330.340 1.789 40 0 EDABRM Cc1cc(OC(=O)[C@H](C)[C@@H](O)[C@](C)(CO)C(=O)[O-])cc(C)c1Cl ZINC000253377637 243880728 /nfs/dbraw/zinc/88/07/28/243880728.db2.gz XRWNNYSQAUNBGV-ZXIHIIQKSA-N -1 0 344.791 1.942 40 0 EDABRM Cc1cn(C)c([C@H]2CN(Cc3ccccc3OCC(=O)[O-])CCO2)n1 ZINC000257271627 244379708 /nfs/dbraw/zinc/37/97/08/244379708.db2.gz MZCCZPZZUMLJCR-MRXNPFEDSA-N -1 0 345.399 1.765 40 0 EDABRM CCCCNC(=O)c1cnc([N-]S(=O)(=O)c2ccccc2)nc1 ZINC000408527204 250303307 /nfs/dbraw/zinc/30/33/07/250303307.db2.gz BHHKEZMIMPZJBY-UHFFFAOYSA-N -1 0 334.401 1.807 40 0 EDABRM CSc1nc(C)c(Br)c(Nc2c[nH]c(=O)[nH]c2=O)n1 ZINC000001686834 440850536 /nfs/dbraw/zinc/85/05/36/440850536.db2.gz AXKZRWDUGASBCE-UHFFFAOYSA-N -1 0 344.194 1.390 40 0 EDABRM CCCCOCCS(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000005420387 440953902 /nfs/dbraw/zinc/95/39/02/440953902.db2.gz JZQAATFGYHNFSY-AWEZNQCLSA-N -1 0 329.418 1.418 40 0 EDABRM CCOC(=O)Cc1cc(=O)c2c([n-]n(-c3ccc(OC)cc3)c2=O)[nH]1 ZINC000017071639 441236762 /nfs/dbraw/zinc/23/67/62/441236762.db2.gz WGXLTYYRLCKBKT-UHFFFAOYSA-N -1 0 343.339 1.121 40 0 EDABRM CCC(=O)Nc1nnc(S(=O)(=O)[N-]c2cccc(F)c2)s1 ZINC000222782222 443081542 /nfs/dbraw/zinc/08/15/42/443081542.db2.gz SJAVAJAWWOMCEX-UHFFFAOYSA-N -1 0 330.366 1.827 40 0 EDABRM Cc1c(I)c(-c2ccccn2)nn1CC(=O)[O-] ZINC000409443477 447685785 /nfs/dbraw/zinc/68/57/85/447685785.db2.gz NPLOTRMEXLDIMY-UHFFFAOYSA-N -1 0 343.124 1.943 40 0 EDABRM COCC(=O)N1CCC[C@H]1c1cc([N-]c2nncs2)nc(C)n1 ZINC000072360295 216165977 /nfs/dbraw/zinc/16/59/77/216165977.db2.gz BSFLGVBPGDTYPF-NSHDSACASA-N -1 0 334.405 1.690 40 0 EDABRM CCOc1ccccc1NC(=O)C[C@@H]1SC[C@H](C(=O)[O-])NC1=O ZINC000020635111 212158089 /nfs/dbraw/zinc/15/80/89/212158089.db2.gz JPJIJWLRSKPCFG-PWSUYJOCSA-N -1 0 338.385 1.099 40 0 EDABRM CS(=O)(=O)N1CCC[C@@H]1c1cncc(-c2cncc(C(=O)[O-])c2)n1 ZINC000257212780 244158017 /nfs/dbraw/zinc/15/80/17/244158017.db2.gz CEXWUQIKDOLDES-CQSZACIVSA-N -1 0 348.384 1.333 40 0 EDABRM Nc1ccc(S(=O)(=O)[N-]c2ncc(Br)cn2)cc1 ZINC000001706316 440852412 /nfs/dbraw/zinc/85/24/12/440852412.db2.gz MMXGTRPEKVDKHM-UHFFFAOYSA-N -1 0 329.179 1.622 40 0 EDABRM CN1C(=O)N/C(=C/c2cc(Br)c([O-])c([N+](=O)[O-])c2)C1=O ZINC000008091531 441082205 /nfs/dbraw/zinc/08/22/05/441082205.db2.gz NRVMRMFCYOUUGD-XVNBXDOJSA-N -1 0 342.105 1.585 40 0 EDABRM CCC(=O)N1CCN(c2ccc(N3C[C@H](C(=O)[O-])CC3=O)cc2)CC1 ZINC000072228518 441207251 /nfs/dbraw/zinc/20/72/51/441207251.db2.gz LKBUYIKDCNUIEZ-CYBMUJFWSA-N -1 0 345.399 1.183 40 0 EDABRM O=C([O-])CNc1nc(Nc2ccc(O)cc2)cc(-c2ccccn2)n1 ZINC000329072395 444465095 /nfs/dbraw/zinc/46/50/95/444465095.db2.gz ZXKNUMOXFNKRDP-UHFFFAOYSA-N -1 0 337.339 2.484 40 0 EDABRM Cn1c2ccc(S(=O)(=O)[N-]C(=O)c3ccncc3)cc2sc1=O ZINC000585273096 448717787 /nfs/dbraw/zinc/71/77/87/448717787.db2.gz QUVXLWZWMTVXFW-UHFFFAOYSA-N -1 0 349.393 1.114 40 0 EDABRM CC(C)CNc1ccc(S(=O)(=O)NCCCO)cc1C(=O)[O-] ZINC000217592440 535171921 /nfs/dbraw/zinc/17/19/21/535171921.db2.gz PAZUULPSBLLMDP-UHFFFAOYSA-N -1 0 330.406 1.113 40 0 EDABRM Cc1[n-]n(-c2ccccc2)c(=O)c1C(=S)S[C@H]1CC(=O)NC1=O ZINC000100367882 219097518 /nfs/dbraw/zinc/09/75/18/219097518.db2.gz WTLZYWLCZTTYDO-CMPLNLGQSA-N -1 0 347.421 1.501 40 0 EDABRM Cc1ccc(S(=O)(=O)N(C)Cc2ncc(C(=O)[O-])c(C)n2)cc1 ZINC000049468465 214009919 /nfs/dbraw/zinc/00/99/19/214009919.db2.gz NFVKCUOCFRYVMX-UHFFFAOYSA-N -1 0 335.385 1.612 40 0 EDABRM CC(=O)Nc1nnc(S(=O)(=O)[N-]c2ccc(C)c(C)c2)s1 ZINC000036182771 213075895 /nfs/dbraw/zinc/07/58/95/213075895.db2.gz ZIVIMOFKQLFIAV-UHFFFAOYSA-N -1 0 326.403 1.914 40 0 EDABRM CCC[C@@H](C)Nc1ccc(S(=O)(=O)NCCOC)cc1C(=O)[O-] ZINC000217599209 241263190 /nfs/dbraw/zinc/26/31/90/241263190.db2.gz DRJPSPUGJKBYQI-LLVKDONJSA-N -1 0 344.433 1.910 40 0 EDABRM O=C([O-])c1ccccc1-n1cnc(CNC(=O)C2CCOCC2)c1 ZINC000257286870 244423110 /nfs/dbraw/zinc/42/31/10/244423110.db2.gz PNJVPGPLAACMCQ-UHFFFAOYSA-N -1 0 329.356 1.613 40 0 EDABRM O=C([O-])c1ccc(C(=O)N[C@@H]2CCCN(CC(F)(F)F)C2=O)cc1 ZINC000263437795 304236892 /nfs/dbraw/zinc/23/68/92/304236892.db2.gz OZXRJIDHSALFSK-LLVKDONJSA-N -1 0 344.289 1.668 40 0 EDABRM C[C@@H]1CN(S(=O)(=O)c2ccc(Cl)c3nonc32)C[C@H]1C(=O)[O-] ZINC000263083873 139321539 /nfs/dbraw/zinc/32/15/39/139321539.db2.gz IAVDLHDKPNXSNN-RNFRBKRXSA-N -1 0 345.764 1.217 40 0 EDABRM CS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)[O-])o2)cc1 ZINC000004832065 210290627 /nfs/dbraw/zinc/29/06/27/210290627.db2.gz ZNNGJMJOGXWDEC-UHFFFAOYSA-N -1 0 329.359 1.285 40 0 EDABRM CN(C(=O)[C@H]1[C@H](C(=O)[O-])C1(C)C)[C@H]1CCc2ccccc2NC1=O ZINC000106710419 288915288 /nfs/dbraw/zinc/91/52/88/288915288.db2.gz KHTOPLGFWYEBPT-BFHYXJOUSA-N -1 0 330.384 1.755 40 0 EDABRM C[C@@H](NC(=O)C1(NC(=O)OCc2ccccc2)CCCC1)C(=O)[O-] ZINC000001654245 440850790 /nfs/dbraw/zinc/85/07/90/440850790.db2.gz VUZVKQRYIZFWBB-GFCCVEGCSA-N -1 0 334.372 1.815 40 0 EDABRM Nc1nc(=O)c2c([nH]1)NC[C@@H](CCNc1ccc(C(=O)[O-])cc1)N2 ZINC000008582280 441096331 /nfs/dbraw/zinc/09/63/31/441096331.db2.gz IKEUYFXXIDRTHZ-SNVBAGLBSA-N -1 0 330.348 1.171 40 0 in-vitro EDABRM O=c1nc(NCCCN2CCOCC2)[n-]nc1Cc1ccc(F)cc1 ZINC000016806917 441232559 /nfs/dbraw/zinc/23/25/59/441232559.db2.gz AAIZNCPVOAWDBO-UHFFFAOYSA-N -1 0 347.394 1.029 40 0 EDABRM O=C([O-])C1CCN(c2nccn(Cc3ccccc3F)c2=O)CC1 ZINC000096530515 442146318 /nfs/dbraw/zinc/14/63/18/442146318.db2.gz MHVIIFOWIOIKMB-UHFFFAOYSA-N -1 0 331.347 1.732 40 0 EDABRM CCCn1ccc(C(=O)N2CCO[C@H](c3nc(C)cc(=O)[nH]3)C2)n1 ZINC000257228277 443124480 /nfs/dbraw/zinc/12/44/80/443124480.db2.gz FTGIUOVTRQLKGY-ZDUSSCGKSA-N -1 0 331.376 1.311 40 0 EDABRM O=C([O-])CNc1nc(Nc2cccc(O)c2)cc(-c2ccccc2)n1 ZINC000328960474 444423774 /nfs/dbraw/zinc/42/37/74/444423774.db2.gz AYGADJKNVNSFTJ-UHFFFAOYSA-N -1 0 336.351 1.933 40 0 EDABRM Cc1ccccc1CNc1cc(-c2ccccn2)nc(NCC(=O)[O-])n1 ZINC000329066079 444462948 /nfs/dbraw/zinc/46/29/48/444462948.db2.gz XWURMHRXLZZFKH-UHFFFAOYSA-N -1 0 349.394 1.799 40 0 EDABRM O=C([O-])c1cc(S(=O)(=O)NCCCO)ccc1NC1CCCC1 ZINC000217593066 241261166 /nfs/dbraw/zinc/26/11/66/241261166.db2.gz VKYHSXSTTYHUFN-UHFFFAOYSA-N -1 0 342.417 1.400 40 0 EDABRM O=C([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1NCCO ZINC000217637503 241266415 /nfs/dbraw/zinc/26/64/15/241266415.db2.gz LMVLKQCFTXUTFV-UHFFFAOYSA-N -1 0 336.369 1.590 40 0 EDABRM CCOCCCNS(=O)(=O)c1cc(C(=O)[O-])ccc1NC(C)C ZINC000217506680 241255315 /nfs/dbraw/zinc/25/53/15/241255315.db2.gz LXEHSUNVRVHVRR-UHFFFAOYSA-N -1 0 344.433 1.910 40 0 EDABRM O=C([O-])[C@@H]1CC(c2ccc(F)cc2)=NN1C=C1SC(=O)NC1=O ZINC000256028062 244067184 /nfs/dbraw/zinc/06/71/84/244067184.db2.gz RBKMETKFTAYZOX-OYUORYAFSA-N -1 0 335.316 1.513 40 0 EDABRM Cc1nc([C@H]2CN(Cc3cccc(C(=O)[O-])c3)CCO2)cc(=O)[nH]1 ZINC000257244515 244252745 /nfs/dbraw/zinc/25/27/45/244252745.db2.gz ILSMVSCUVFGFSZ-OAHLLOKOSA-N -1 0 329.356 1.762 40 0 EDABRM COc1ccc2nc(NC3NC(=O)C(=CC(=O)[O-])N3)nc(C)c2c1 ZINC000408986874 257883964 /nfs/dbraw/zinc/88/39/64/257883964.db2.gz PSVVRSJBZCYXGC-UHFFFAOYSA-N -1 0 329.316 1.746 40 0 EDABRM COCCNS(=O)(=O)c1cc(C(=O)[O-])ccc1N1CCCCC1 ZINC000217466575 292563896 /nfs/dbraw/zinc/56/38/96/292563896.db2.gz XDVAKTLXRYJQTI-UHFFFAOYSA-N -1 0 342.417 1.300 40 0 EDABRM CC(C)(C)OC(=O)N1CCN(c2ncc(Cl)cn2)[C@H](C(=O)[O-])C1 ZINC000072202869 278400641 /nfs/dbraw/zinc/40/06/41/278400641.db2.gz OGEHQOJHDWSXAQ-JTQLQIEISA-N -1 0 342.783 1.640 40 0 EDABRM Cc1cc2nc([C@H]3CCCCN3C(=O)Cn3cccn3)cc(=O)n2[n-]1 ZINC000257323589 301462290 /nfs/dbraw/zinc/46/22/90/301462290.db2.gz WKZRVMFPXUTOMS-CQSZACIVSA-N -1 0 340.387 1.694 40 0 EDABRM CCC[C@@H]([NH2+][C@H](C)C(=O)N1[C@@H](C(=O)[O-])C[C@H]2CCCC[C@H]21)C(=O)[O-] ZINC000006779241 441013813 /nfs/dbraw/zinc/01/38/13/441013813.db2.gz ODAIHABQVKJNIY-DHGKCCLASA-N -1 0 340.420 1.462 40 0 EDABRM CC[C@@H](C)[C@H](NC(=O)[C@@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000006907970 441025183 /nfs/dbraw/zinc/02/51/83/441025183.db2.gz HVAJXHGXQQGHGI-BREBYQMCSA-N -1 0 347.371 1.279 40 0 EDABRM CC(C)(C)OC(=O)N1CCC(NC(=O)c2[nH]cnc2C(=O)[O-])CC1 ZINC000091365954 441697449 /nfs/dbraw/zinc/69/74/49/441697449.db2.gz CTLHBETWUJAUEH-UHFFFAOYSA-N -1 0 338.364 1.237 40 0 EDABRM Cn1cccc1C(=O)N1CCCC[C@@H]1c1n[nH]cc1S(C)(=O)=O ZINC000257222874 443124848 /nfs/dbraw/zinc/12/48/48/443124848.db2.gz DUYOPZTUPRZUMW-LLVKDONJSA-N -1 0 336.417 1.519 40 0 EDABRM Cc1cc(N[C@@H]2C[C@@H](C(=O)[O-])C[C@@H]2O)n2nc(C(F)(F)F)nc2n1 ZINC000662895031 453592047 /nfs/dbraw/zinc/59/20/47/453592047.db2.gz CHGUVWDVMBIDAQ-PRJMDXOYSA-N -1 0 345.281 1.088 40 0 EDABRM COC[C@@H](C)Nc1ccc(C(=O)[O-])cc1S(=O)(=O)NCC(C)C ZINC000217425806 536554668 /nfs/dbraw/zinc/55/46/68/536554668.db2.gz LSYOMORVHCNKCQ-LLVKDONJSA-N -1 0 344.433 1.766 40 0 EDABRM CC[C@@H](C)NS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCOC ZINC000217428485 241248502 /nfs/dbraw/zinc/24/85/02/241248502.db2.gz RDUCCTWOPXLJCR-SNVBAGLBSA-N -1 0 330.406 1.520 40 0 EDABRM CCS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(COC)C(=O)[O-] ZINC000218448006 241323713 /nfs/dbraw/zinc/32/37/13/241323713.db2.gz HKTMNCQMPQOEMH-MBNYWOFBSA-N -1 0 332.805 1.958 40 0 EDABRM Cc1c(Cl)cccc1NC(=O)C[C@@H]1SC[C@@H](C(=O)[O-])NC1=O ZINC000020635185 212158443 /nfs/dbraw/zinc/15/84/43/212158443.db2.gz IOPQGJXUECBLAM-QWRGUYRKSA-N -1 0 342.804 1.662 40 0 EDABRM CS(=O)(=O)c1c[nH]nc1[C@H]1CCN(Cc2ccc(C(=O)[O-])cc2)C1 ZINC000257219956 244182719 /nfs/dbraw/zinc/18/27/19/244182719.db2.gz DIYWZNKHHCVIAR-ZDUSSCGKSA-N -1 0 349.412 1.501 40 0 EDABRM Cc1ccccc1C(=O)N1C[C@@H](O)[C@H](Oc2ccc(C(=O)[O-])cc2)C1 ZINC000257266761 244363462 /nfs/dbraw/zinc/36/34/62/244363462.db2.gz MEKAQHHAVPCWHQ-IAGOWNOFSA-N -1 0 341.363 1.958 40 0 EDABRM COCCc1nnc([N-]C(=O)c2cc(-c3cn(C)nc3C)no2)s1 ZINC000019584121 212046880 /nfs/dbraw/zinc/04/68/80/212046880.db2.gz GCLWDYIJWUEQJE-UHFFFAOYSA-N -1 0 348.388 1.676 40 0 EDABRM COc1ccccc1-n1ccnc(N2CCC(C(=O)[O-])CC2)c1=O ZINC000096530510 218882435 /nfs/dbraw/zinc/88/24/35/218882435.db2.gz UCUMSZMUVPASQE-UHFFFAOYSA-N -1 0 329.356 1.542 40 0 EDABRM CCCCC1C(=O)N=C(SCC(=O)N2CCCCC2)N=C1[O-] ZINC000005129416 210396706 /nfs/dbraw/zinc/39/67/06/210396706.db2.gz IKBBOYNAMURTJB-UHFFFAOYSA-N -1 0 325.434 1.923 40 0 EDABRM CC(C)(C)OC(=O)N[C@@H](CCC[C@H](N)C(=O)OC(C)(C)C)C(=O)[O-] ZINC000043898881 440809183 /nfs/dbraw/zinc/80/91/83/440809183.db2.gz XMSWNHNIMRSERP-QWRGUYRKSA-N -1 0 346.424 1.804 40 0 EDABRM O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](O)Cc1ccccc1 ZINC000072320179 441229641 /nfs/dbraw/zinc/22/96/41/441229641.db2.gz AJVFRMRGYXQCPD-JKSUJKDBSA-N -1 0 329.352 1.108 40 0 EDABRM O=C([O-])[C@H]1CCCN(S(=O)(=O)c2nc3ccccc3s2)C1 ZINC000085397255 441437100 /nfs/dbraw/zinc/43/71/00/441437100.db2.gz JHVNINGFPKKLCZ-VIFPVBQESA-N -1 0 326.399 1.782 40 0 EDABRM O=C([O-])c1nn(-c2ccc(Br)cn2)nc1Br ZINC000089263483 441532456 /nfs/dbraw/zinc/53/24/56/441532456.db2.gz GRTTXNQVVOITRI-UHFFFAOYSA-N -1 0 347.954 1.886 40 0 EDABRM CC[C@H](C)[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 ZINC000223047284 443083800 /nfs/dbraw/zinc/08/38/00/443083800.db2.gz XKYKUPUBOGTESA-VIFPVBQESA-N -1 0 340.430 1.867 40 0 EDABRM CN(Cc1cn(-c2ccccc2C(=O)[O-])cn1)C(=O)C1CCOCC1 ZINC000257316443 443144732 /nfs/dbraw/zinc/14/47/32/443144732.db2.gz VFPGSBXELCSLEU-UHFFFAOYSA-N -1 0 343.383 1.956 40 0 EDABRM CCCS(=O)(=O)N1CCCC[C@H]1c1n[nH]cc1S(C)(=O)=O ZINC000257225654 443124927 /nfs/dbraw/zinc/12/49/27/443124927.db2.gz FHFARWRIVIRBKD-JTQLQIEISA-N -1 0 335.451 1.080 40 0 EDABRM O=C([O-])Cc1ccc(O[C@@H]2CN(Cc3cscn3)C[C@H]2O)cc1 ZINC000257327642 443149355 /nfs/dbraw/zinc/14/93/55/443149355.db2.gz XCEIXEMLXWJULE-HUUCEWRRSA-N -1 0 334.397 1.394 40 0 EDABRM O=C([O-])CNc1nc(Nc2ccc(O)cc2)cc(-c2ccncc2)n1 ZINC000329033264 444452249 /nfs/dbraw/zinc/45/22/49/444452249.db2.gz QSLMDGHTHKXWGK-UHFFFAOYSA-N -1 0 337.339 2.484 40 0 EDABRM CCn1cc(C(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)[O-])cn1 ZINC000575410740 449094711 /nfs/dbraw/zinc/09/47/11/449094711.db2.gz DPKUPZQWCIUOLO-NSHDSACASA-N -1 0 325.365 1.844 40 0 EDABRM Cc1nc2cc([C@H]3CCCN(C(=O)[C@@H]4CCCO4)C3)[n-]n2c(=O)c1C ZINC000100137631 219092695 /nfs/dbraw/zinc/09/26/95/219092695.db2.gz GIONLQRCWMTMPB-ZFWWWQNUSA-N -1 0 344.415 1.937 40 0 EDABRM COC(=O)C1=C([O-])c2c(C)c(C(=O)OC[C@@H]3CCCO3)[nH]c2C[C@@H]1C ZINC000101334166 219122393 /nfs/dbraw/zinc/12/23/93/219122393.db2.gz ONXLEUZXCQNZNJ-XHVZSJERSA-N -1 0 349.383 1.823 40 0 EDABRM CC(=O)Nc1nnc(S(=O)(=O)[N-]c2cc(C)ccc2C)s1 ZINC000036182769 213076253 /nfs/dbraw/zinc/07/62/53/213076253.db2.gz UZOHCEWHEXCJJM-UHFFFAOYSA-N -1 0 326.403 1.914 40 0 EDABRM COc1cccc([C@@H](CC(=O)[O-])NC(=S)Nc2ncccn2)c1 ZINC000225216911 295314039 /nfs/dbraw/zinc/31/40/39/295314039.db2.gz DBGCDWCPLBPVNL-GFCCVEGCSA-N -1 0 332.385 1.988 40 0 EDABRM Cc1ccc2c(c1)N[C@]1(CCC(=O)N([C@H](C)C(=O)[O-])CC1)NC2=O ZINC000012086499 301891090 /nfs/dbraw/zinc/89/10/90/301891090.db2.gz PFTHLOGLPAYYQO-PIGZYNQJSA-N -1 0 331.372 1.332 40 0 EDABRM CCOC(=O)C1=C(NC(=O)/C=C/C(=O)[O-])S[C@@H]2CCCC[C@@H]12 ZINC000005457983 440955025 /nfs/dbraw/zinc/95/50/25/440955025.db2.gz HGPQYMLBMDFBDG-WENXHQBNSA-N -1 0 325.386 1.824 40 0 EDABRM O=C([O-])c1c(NCC2CC2)ncc2c1CCN(c1ncccn1)C2 ZINC000096189235 442067265 /nfs/dbraw/zinc/06/72/65/442067265.db2.gz YGMYZTZHNMQCDY-UHFFFAOYSA-N -1 0 325.372 1.954 40 0 EDABRM Cc1noc(C)c1CC(=O)N1CCOC[C@H]1c1cc(=O)[nH]c(C)n1 ZINC000257207873 443124333 /nfs/dbraw/zinc/12/43/33/443124333.db2.gz BJSRVDTZOADAPM-AWEZNQCLSA-N -1 0 332.360 1.238 40 0 EDABRM O=C([O-])CNc1nc(Nc2cccc(O)c2)cc(-c2cccnc2)n1 ZINC000328989023 444435416 /nfs/dbraw/zinc/43/54/16/444435416.db2.gz IHYLVYWGOMSIRO-UHFFFAOYSA-N -1 0 337.339 1.328 40 0 EDABRM O=C([O-])CNc1nc(NCc2ccccc2)cc(-c2cccnc2)n1 ZINC000328998064 444439190 /nfs/dbraw/zinc/43/91/90/444439190.db2.gz JRWSGAOSYRWQSY-UHFFFAOYSA-N -1 0 335.367 1.491 40 0 EDABRM Cc1c(I)c(-c2cnccn2)nn1CC(=O)[O-] ZINC000409443086 447685918 /nfs/dbraw/zinc/68/59/18/447685918.db2.gz GUNOIGHNQWFYJR-UHFFFAOYSA-N -1 0 344.112 1.338 40 0 EDABRM CC(C)NS(=O)(=O)c1cc(C(=O)[O-])ccc1NC[C@@H]1CCCO1 ZINC000217417678 241248077 /nfs/dbraw/zinc/24/80/77/241248077.db2.gz CXHFEPNJUBGNBG-LBPRGKRZSA-N -1 0 342.417 1.662 40 0 EDABRM CS(=O)(=O)C1C(=O)C(=O)N(CCCC(=O)[O-])[C@@H]1c1ccccc1 ZINC000022022937 212271509 /nfs/dbraw/zinc/27/15/09/212271509.db2.gz FSJPDHBGNBBFDI-GFCCVEGCSA-N -1 0 339.369 1.249 40 0 EDABRM CCS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(COC)C(=O)[O-] ZINC000218148524 241302252 /nfs/dbraw/zinc/30/22/52/241302252.db2.gz BTXAAJYKDNSGIM-VNHYZAJKSA-N -1 0 342.369 1.033 40 0 EDABRM CS(=O)(=O)[C@H]1[C@@H](c2ccc(Br)cc2)[C@@]1(CO)C(=O)[O-] ZINC000218194940 241306714 /nfs/dbraw/zinc/30/67/14/241306714.db2.gz LGOUXUNGDMLODC-JFGNBEQYSA-N -1 0 349.202 1.023 40 0 EDABRM O=C([O-])[C@H]1[C@@H](C(=O)NCC23CC4CC(CC(C4)C2)C3)[C@H]2C=C[C@@H]1O2 ZINC000222360049 304209878 /nfs/dbraw/zinc/20/98/78/304209878.db2.gz PTQYCZUBYRLQBS-KGJNNHDYSA-N -1 0 331.412 1.973 40 0 EDABRM Cc1cc(=O)n2[n-]c([C@@H]3CCCN3C(=O)c3cncc(O)c3)cc2n1 ZINC000012337025 211351120 /nfs/dbraw/zinc/35/11/20/211351120.db2.gz XYKDKNMAUKHBJC-AWEZNQCLSA-N -1 0 339.355 1.821 40 0 EDABRM CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@]1(COC)C(=O)[O-] ZINC000242498639 257684464 /nfs/dbraw/zinc/68/44/64/257684464.db2.gz HKTMNCQMPQOEMH-SCRDCRAPSA-N -1 0 332.805 1.958 40 0 EDABRM Cc1sc(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])c(C(N)=O)c1C ZINC000004155579 302880669 /nfs/dbraw/zinc/88/06/69/302880669.db2.gz WKVDMNIPXXPBAD-QCZKYFFMSA-N -1 0 334.397 1.925 40 0 EDABRM CNC(=O)c1cc(S(=O)(=O)[N-]c2ccccc2OC)cs1 ZINC000006681521 441007683 /nfs/dbraw/zinc/00/76/83/441007683.db2.gz PTSWPXZYKRZHFV-UHFFFAOYSA-N -1 0 326.399 1.917 40 0 EDABRM COCC(=O)N[C@H](C)c1onc(-c2ccc(OC)cc2)c1C(=O)[O-] ZINC000096296925 442110299 /nfs/dbraw/zinc/11/02/99/442110299.db2.gz SISBMKXPDPGDIZ-SECBINFHSA-N -1 0 334.328 1.872 40 0 biogenic,in-vitro EDABRM CCN1CCN(c2nn(-c3ccc(Cl)cc3)nc2C(=O)[O-])CC1 ZINC000256048807 443116102 /nfs/dbraw/zinc/11/61/02/443116102.db2.gz WGGYHHLDPKFCDS-UHFFFAOYSA-N -1 0 335.795 1.761 40 0 EDABRM Cc1cccc(CNc2cc(-c3ccccn3)nc(NCC(=O)[O-])n2)c1 ZINC000329046485 444457023 /nfs/dbraw/zinc/45/70/23/444457023.db2.gz UBBOJZQCJUFXQZ-UHFFFAOYSA-N -1 0 349.394 1.799 40 0 EDABRM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)cc1 ZINC000004113328 210124102 /nfs/dbraw/zinc/12/41/02/210124102.db2.gz HOHXUPJXAPUKSF-YWPYICTPSA-N -1 0 336.413 1.886 40 0 EDABRM Cc1cc(CCC(=O)[O-])nc([C@@H]2CCCN(c3cnccn3)C2)n1 ZINC000072367030 216172856 /nfs/dbraw/zinc/17/28/56/216172856.db2.gz BXINUOAPOYPHAB-CYBMUJFWSA-N -1 0 327.388 1.976 40 0 EDABRM CC(C)Nc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1C(=O)[O-] ZINC000217629490 241264489 /nfs/dbraw/zinc/26/44/89/241264489.db2.gz MGIXMWCGHJXYFU-NSHDSACASA-N -1 0 342.417 1.662 40 0 EDABRM CC[C@@H](C)NS(=O)(=O)c1cc(C(=O)[O-])ccc1N[C@H](C)COC ZINC000217432179 241250277 /nfs/dbraw/zinc/25/02/77/241250277.db2.gz YYKKETWLDBOCGZ-GHMZBOCLSA-N -1 0 344.433 1.908 40 0 EDABRM CC[C@H](C)Nc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCCOC ZINC000217467985 241252111 /nfs/dbraw/zinc/25/21/11/241252111.db2.gz HOBMRWOYYKERKT-NSHDSACASA-N -1 0 344.433 1.910 40 0 EDABRM CC(C)Cn1c2nnc([O-])n2c2cc(C(=O)NC(C)C)ccc2c1=O ZINC000021730286 212246121 /nfs/dbraw/zinc/24/61/21/212246121.db2.gz DKUKXOMMTWDVPY-UHFFFAOYSA-N -1 0 343.387 1.544 40 0 EDABRM C[C@@H](NC(=O)[C@@H]1[C@@H](C(=O)[O-])[C@H]2C=C[C@@H]1O2)c1ccc2c(c1)OCO2 ZINC000225791732 242037881 /nfs/dbraw/zinc/03/78/81/242037881.db2.gz GYMUAMRCBNXAOE-GCDOJLDRSA-N -1 0 331.324 1.247 40 0 EDABRM CCn1cc(S(=O)(=O)[N-]c2cccc(-c3nncn3C)c2)c(C)n1 ZINC000019524686 212038532 /nfs/dbraw/zinc/03/85/32/212038532.db2.gz DSMZHFRBNIJKLD-UHFFFAOYSA-N -1 0 346.416 1.808 40 0 EDABRM CS(=O)(=O)N(Cc1noc(CCC(=O)[O-])n1)c1ccc(F)cc1 ZINC000078400928 217048290 /nfs/dbraw/zinc/04/82/90/217048290.db2.gz VQVABLVMQFKRNN-UHFFFAOYSA-N -1 0 343.336 1.192 40 0 EDABRM O=C([O-])[C@H]1CS[C@H](Cc2ccc(Br)cc2)C(=O)N1 ZINC000062712061 304202413 /nfs/dbraw/zinc/20/24/13/304202413.db2.gz BQFYRTNWDVLDCU-NXEZZACHSA-N -1 0 330.203 1.676 40 0 EDABRM O=C(c1cnc([N-]S(=O)(=O)c2ccccc2)nc1)N1CCCCC1 ZINC000408527640 250303827 /nfs/dbraw/zinc/30/38/27/250303827.db2.gz CDCYYZMTLUDIFE-UHFFFAOYSA-N -1 0 346.412 1.904 40 0 EDABRM CCOC(=O)C(C(=O)OCC)[C@@H](c1ccccc1)S(=O)(=O)[O-] ZINC000001621955 440848305 /nfs/dbraw/zinc/84/83/05/440848305.db2.gz PSQZPQOTAWWWFW-GFCCVEGCSA-N -1 0 330.358 1.358 40 0 EDABRM CCOC(=O)c1ccc(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)[O-])[C@@H]4C2=O)cc1 ZINC000000488267 440826211 /nfs/dbraw/zinc/82/62/11/440826211.db2.gz HFONFDOIGODJRZ-FLTUCWPJSA-N -1 0 343.335 1.234 40 0 EDABRM Cc1noc(C)c1S(=O)(=O)[N-]c1ccc(N2CCOCC2)cc1 ZINC000007055477 441033504 /nfs/dbraw/zinc/03/35/04/441033504.db2.gz YVIIQIUHTCIHLG-UHFFFAOYSA-N -1 0 337.401 1.929 40 0 EDABRM CC1(C)S[C@@H]2[C@@H](NC(=O)Nc3ccccc3)C(=O)N2[C@@H]1C(=O)[O-] ZINC000016577307 441226933 /nfs/dbraw/zinc/22/69/33/441226933.db2.gz LSCPNHFIESJHDY-HOSYDEDBSA-N -1 0 335.385 1.324 40 0 EDABRM CC1=C(C(=O)OC(C)C)C(C(=O)[O-])C(C(=O)OC(C)C)=C(C)N1 ZINC000034864651 441602093 /nfs/dbraw/zinc/60/20/93/441602093.db2.gz PVWGVRRIJGKRCK-UHFFFAOYSA-N -1 0 325.361 1.742 40 0 EDABRM COC(=O)c1ccc([C@H]2CC(=O)[N-]S2(=O)=O)c(Br)c1 ZINC000090513319 441632026 /nfs/dbraw/zinc/63/20/26/441632026.db2.gz SNXNWXVHQBYUIX-SECBINFHSA-N -1 0 348.174 1.127 40 0 EDABRM CCCC[C@H](CC)C[N-]S(=O)(=O)c1nnc(NC(C)=O)s1 ZINC000225120397 443099346 /nfs/dbraw/zinc/09/93/46/443099346.db2.gz CSWVYQUDUSZCFQ-JTQLQIEISA-N -1 0 334.467 1.991 40 0 EDABRM Cc1cccc(CNc2cc(-c3cccnc3)nc(NCC(=O)[O-])n2)c1 ZINC000328993105 444436562 /nfs/dbraw/zinc/43/65/62/444436562.db2.gz IYUGCABTDATDMD-UHFFFAOYSA-N -1 0 349.394 1.799 40 0 EDABRM O=C([N-]S(=O)(=O)c1ccc2c(c1)NC(=O)CO2)c1cccs1 ZINC000585273060 448717965 /nfs/dbraw/zinc/71/79/65/448717965.db2.gz QMKVGWGIENHASO-UHFFFAOYSA-N -1 0 338.366 1.198 40 0 EDABRM COC[C@@H](C)Nc1ccc(C(=O)[O-])cc1S(=O)(=O)NC(C)(C)C ZINC000217435693 536554533 /nfs/dbraw/zinc/55/45/33/536554533.db2.gz YSZRRYQEDDZOLU-SNVBAGLBSA-N -1 0 344.433 1.908 40 0 EDABRM CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000098043884 219073210 /nfs/dbraw/zinc/07/32/10/219073210.db2.gz GYLAFPKEPIVJKM-GHMZBOCLSA-N -1 0 346.449 1.708 40 0 EDABRM O=C([O-])CC[C@@H]1NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000218713145 241341981 /nfs/dbraw/zinc/34/19/81/241341981.db2.gz LJXOWGHZQFEPOV-VIFPVBQESA-N -1 0 327.134 1.739 40 0 EDABRM CS(=O)(=O)N1CCC(c2ccnc([N-]c3ncccn3)n2)CC1 ZINC000257225345 244199019 /nfs/dbraw/zinc/19/90/19/244199019.db2.gz FFUCZQLFOJKCMK-UHFFFAOYSA-N -1 0 334.405 1.149 40 0 EDABRM O=C([O-])[C@]1(CO)[C@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218038768 304213356 /nfs/dbraw/zinc/21/33/56/304213356.db2.gz YTXLMGAZTPAPGW-HLLBOEOZSA-N -1 0 332.377 1.690 40 0 EDABRM C[C@H](C(=O)[O-])N(C)S(=O)(=O)c1cccc(Br)c1F ZINC000262155066 139255806 /nfs/dbraw/zinc/25/58/06/139255806.db2.gz BFQQTUSYZSMWQO-ZCFIWIBFSA-N -1 0 340.170 1.682 40 0 EDABRM CC(=O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)[O-] ZINC000005632959 440963389 /nfs/dbraw/zinc/96/33/89/440963389.db2.gz TYISSGFGUZUDKJ-QWHCGFSZSA-N -1 0 328.409 1.112 40 0 EDABRM COc1ccccc1C(=O)NC(=S)[N-]n1c(C)nnc1SC ZINC000006223747 440983828 /nfs/dbraw/zinc/98/38/28/440983828.db2.gz GKOHTUIWEVHWBM-UHFFFAOYSA-N -1 0 337.430 1.575 40 0 EDABRM COc1ccc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc1O ZINC000008477319 441094004 /nfs/dbraw/zinc/09/40/04/441094004.db2.gz ZTLZNYRQCHSTDY-XYOKQWHBSA-N -1 0 330.340 1.805 40 0 EDABRM O=C([O-])c1nn(-c2ncccc2Br)nc1Br ZINC000089263462 441532320 /nfs/dbraw/zinc/53/23/20/441532320.db2.gz LXXXICJQIFJOJL-UHFFFAOYSA-N -1 0 347.954 1.886 40 0 EDABRM O=C([O-])c1ccc(CN2CCOCC2)c(I)c1 ZINC000039951834 213245155 /nfs/dbraw/zinc/24/51/55/213245155.db2.gz OUYSDHPSLQGXPM-UHFFFAOYSA-N -1 0 347.152 1.822 40 0 EDABRM CC(=O)Nc1nnc(S(=O)(=O)[N-][C@H](C)c2ccccc2)s1 ZINC000036182596 213075928 /nfs/dbraw/zinc/07/59/28/213075928.db2.gz GHARAVRWTZPITL-MRVPVSSYSA-N -1 0 326.403 1.536 40 0 EDABRM CCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1C(=O)[O-] ZINC000071261190 215746972 /nfs/dbraw/zinc/74/69/72/215746972.db2.gz UEQCATIDIDTXNZ-UHFFFAOYSA-N -1 0 342.417 1.110 40 0 EDABRM CC(C)C(=O)Nc1nnc(S(=O)(=O)[N-]c2cccnc2)s1 ZINC000225735785 242009938 /nfs/dbraw/zinc/00/99/38/242009938.db2.gz FBCGXJUIPGBKDL-UHFFFAOYSA-N -1 0 327.391 1.328 40 0 EDABRM O=C([O-])[C@@H](NCC[NH2+][C@H](C(=O)[O-])c1ccccc1)c1ccccc1 ZINC000019366198 212022785 /nfs/dbraw/zinc/02/27/85/212022785.db2.gz JSKWOMPZZNQFJD-HOTGVXAUSA-N -1 0 328.368 1.817 40 0 EDABRM O=C([O-])[C@H]([NH2+]Cc1ccccc1)[C@H](NCc1ccccc1)C(=O)[O-] ZINC000019365588 212021114 /nfs/dbraw/zinc/02/11/14/212021114.db2.gz FZEXWQSUEVTZEC-IYBDPMFKSA-N -1 0 328.368 1.472 40 0 EDABRM COc1cc(/C=C2/NC(=O)N(C)C2=O)cc(Cl)c1OCC(=O)[O-] ZINC000409192899 250309447 /nfs/dbraw/zinc/30/94/47/250309447.db2.gz FRPONGLFMBAPKD-RUDMXATFSA-N -1 0 340.719 1.335 40 0 EDABRM Cc1cc(Br)c(S(=O)(=O)N(C)[C@@H](C)C(=O)[O-])s1 ZINC000262444111 139279329 /nfs/dbraw/zinc/27/93/29/139279329.db2.gz QEAVQSQZIBPWKN-LURJTMIESA-N -1 0 342.236 1.913 40 0 EDABRM CC(C)S(=O)(=O)c1ccc(CC(=O)N2CCC[C@@H]2C(=O)[O-])cc1 ZINC000263252458 139331125 /nfs/dbraw/zinc/33/11/25/139331125.db2.gz FCECSJJYGCQRJQ-CQSZACIVSA-N -1 0 339.413 1.487 40 0 EDABRM CN1C(=O)NC(=O)[C@@]2(Cc3cccc(F)c3N3CCCC[C@H]32)C1=O ZINC000248016333 258005436 /nfs/dbraw/zinc/00/54/36/258005436.db2.gz GGLKJFBSLOHJKY-SJCJKPOMSA-N -1 0 331.347 1.435 40 0 EDABRM O=C1CC(c2c([O-])c3ccccc3n(-c3ccccc3)c2=O)=NNC1=O ZINC000102219580 304621077 /nfs/dbraw/zinc/62/10/77/304621077.db2.gz IVSYNPWSTRKHPY-UHFFFAOYSA-N -1 0 347.330 1.489 40 0 EDABRM Cc1cc(=O)n2[n-]c([C@H]3CCCCN3C(=O)[C@H]3CCCO3)cc2n1 ZINC000012161046 301371502 /nfs/dbraw/zinc/37/15/02/301371502.db2.gz LZYCXHCCRGGHIB-ZIAGYGMSSA-N -1 0 330.388 1.976 40 0 EDABRM NC(=O)c1cc(Cl)cc(S(=O)(=O)N2CCCC[C@@H]2C(=O)[O-])c1 ZINC000262154979 303340411 /nfs/dbraw/zinc/34/04/11/303340411.db2.gz BDNUNDHVNQHCFF-LLVKDONJSA-N -1 0 346.792 1.067 40 0 EDABRM Cc1ccc2c(c1)C(=O)NC[C@]1(CCC(=O)N([C@H](C)C(=O)[O-])CC1)O2 ZINC000012087120 441126874 /nfs/dbraw/zinc/12/68/74/441126874.db2.gz TVEWRJZYGKEPDB-KZULUSFZSA-N -1 0 346.383 1.342 40 0 EDABRM Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)[N-]C2CC2)s1 ZINC000224333682 443097960 /nfs/dbraw/zinc/09/79/60/443097960.db2.gz NRTIHQDLZZLYAP-UHFFFAOYSA-N -1 0 338.414 1.540 40 0 EDABRM CC[C@@H](C)[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 ZINC000223047224 443083986 /nfs/dbraw/zinc/08/39/86/443083986.db2.gz XKYKUPUBOGTESA-SECBINFHSA-N -1 0 340.430 1.867 40 0 EDABRM CCc1ccc([C@@H]2[C@@H](S(=O)(=O)CC)[C@]2(COC)C(=O)[O-])cc1 ZINC000242522180 443211092 /nfs/dbraw/zinc/21/10/92/443211092.db2.gz IKRLAWHJHXNVRB-IIAWOOMASA-N -1 0 326.414 1.867 40 0 EDABRM O=C([O-])[C@@H](Cc1ccncc1)NS(=O)(=O)c1ccc2c(c1)CCC2 ZINC000647927978 452665800 /nfs/dbraw/zinc/66/58/00/452665800.db2.gz BHXGZFHYBJOAGV-MRXNPFEDSA-N -1 0 346.408 1.545 40 0 EDABRM COc1cc(Br)c(/C=C2/NC(=O)[N-]C2=O)cc1OC ZINC000207054861 486818010 /nfs/dbraw/zinc/81/80/10/486818010.db2.gz BGDFROLMUYLEIH-FPYGCLRLSA-N -1 0 327.134 1.647 40 0 EDABRM CCCNc1ccc(C(=O)[O-])cc1S(=O)(=O)N[C@H](C)COC ZINC000217528570 535196174 /nfs/dbraw/zinc/19/61/74/535196174.db2.gz SIANWKABWJUIPD-SNVBAGLBSA-N -1 0 330.406 1.520 40 0 EDABRM C[C@@H](C(=O)[O-])n1ccc2c(nnc3c(-c4ccccc4)cnn32)c1=O ZINC000040388220 295804281 /nfs/dbraw/zinc/80/42/81/295804281.db2.gz JYDRCWZMTVGERB-JTQLQIEISA-N -1 0 335.323 1.752 40 0 EDABRM CCCNS(=O)(=O)c1cc(C(=O)[O-])ccc1N[C@@H](C)COC ZINC000217415121 535178957 /nfs/dbraw/zinc/17/89/57/535178957.db2.gz HBVMUBUDVYHOCV-JTQLQIEISA-N -1 0 330.406 1.520 40 0 EDABRM CC(C)CNS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)[O-])c1 ZINC000217555379 241258760 /nfs/dbraw/zinc/25/87/60/241258760.db2.gz FYWJIPMETPLHLT-UHFFFAOYSA-N -1 0 342.417 1.156 40 0 EDABRM CC[C@H](C)NS(=O)(=O)c1ccc(NCCCO)c(C(=O)[O-])c1 ZINC000217558929 241259126 /nfs/dbraw/zinc/25/91/26/241259126.db2.gz ZAOCDDBISNRBJD-JTQLQIEISA-N -1 0 330.406 1.256 40 0 EDABRM O=C([O-])[C@@H]1CS[C@@H](CC(=O)Nc2ccccc2Cl)C(=O)N1 ZINC000020635096 212158645 /nfs/dbraw/zinc/15/86/45/212158645.db2.gz BPADCFRPGPKVHC-UWVGGRQHSA-N -1 0 328.777 1.353 40 0 EDABRM Cc1cnc([C@@H]2CN(Cc3ccc(OCC(=O)[O-])cc3)CCO2)cn1 ZINC000257212148 244152234 /nfs/dbraw/zinc/15/22/34/244152234.db2.gz CCCWLSWSLINJCT-KRWDZBQOSA-N -1 0 343.383 1.822 40 0 EDABRM O=C([O-])[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)N1CCN(c2ccccc2)CC1 ZINC000225658336 304155547 /nfs/dbraw/zinc/15/55/47/304155547.db2.gz QMHQDRHBKIXVMT-HDEZJCGLSA-N -1 0 326.396 1.858 40 0 EDABRM O=C([O-])[C@H]1CS[C@@H](Cc2ccc(Br)cc2)C(=O)N1 ZINC000062712064 304202080 /nfs/dbraw/zinc/20/20/80/304202080.db2.gz BQFYRTNWDVLDCU-ZJUUUORDSA-N -1 0 330.203 1.676 40 0 EDABRM NC(=O)c1ccc(NS(=O)(=O)c2ccc(CCC(=O)[O-])cc2)cc1 ZINC000005134200 210396532 /nfs/dbraw/zinc/39/65/32/210396532.db2.gz MBCAUWVUPXDFEA-UHFFFAOYSA-N -1 0 348.380 1.604 40 0 EDABRM CS(=O)(=O)[C@@H]1[C@H](c2ccc(Br)cc2)[C@]1(CO)C(=O)[O-] ZINC000242548268 257684137 /nfs/dbraw/zinc/68/41/37/257684137.db2.gz LGOUXUNGDMLODC-UMNHJUIQSA-N -1 0 349.202 1.023 40 0 EDABRM Cc1cc(S(=O)(=O)NCC2(C(=O)[O-])CCOCC2)ccc1F ZINC000274934025 268243095 /nfs/dbraw/zinc/24/30/95/268243095.db2.gz DUNPVRRVPKOEBQ-UHFFFAOYSA-N -1 0 331.365 1.294 40 0 EDABRM COc1cc(OC)cc(S(=O)(=O)N2CC[C@@H](C(=O)[O-])[C@H](C)C2)c1 ZINC000276099316 268396966 /nfs/dbraw/zinc/39/69/66/268396966.db2.gz IQWWZWRTBXFTEA-QMTHXVAHSA-N -1 0 343.401 1.435 40 0 EDABRM COC[C@H](C)NS(=O)(=O)c1cc(C(=O)[O-])ccc1NC(C)(C)C ZINC000217529670 293035226 /nfs/dbraw/zinc/03/52/26/293035226.db2.gz LPLSMLOIOXJSEP-JTQLQIEISA-N -1 0 344.433 1.908 40 0 EDABRM Cc1cc([O-])c(-c2ccnc3nc(N4CCCC4)[nH]c(=O)c23)c(=O)o1 ZINC000102273484 301365641 /nfs/dbraw/zinc/36/56/41/301365641.db2.gz CHFANRXEZLWKDZ-UHFFFAOYSA-N -1 0 340.339 1.553 40 0 EDABRM O=C([O-])CC1(CC(=O)NCCc2c[nH]c3ccccc23)OCCO1 ZINC000001716917 440852045 /nfs/dbraw/zinc/85/20/45/440852045.db2.gz RSDNDBWIGNKNFC-UHFFFAOYSA-N -1 0 332.356 1.435 40 0 EDABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2S(N)(=O)=O)cc1 ZINC000005729475 440966250 /nfs/dbraw/zinc/96/62/50/440966250.db2.gz PHYZEXLCOJVVFD-UHFFFAOYSA-N -1 0 326.399 1.443 40 0 EDABRM O=C1[N-]C(=O)N(C2CCCC2)C(=O)/C1=C/c1ccc2c(c1)OCCO2 ZINC000008477331 441093893 /nfs/dbraw/zinc/09/38/93/441093893.db2.gz ZQBNGTKTJFBFQC-UKTHLTGXSA-N -1 0 342.351 1.862 40 0 EDABRM Cc1cc2nc([C@H](NC(=O)c3ccnn3C)C(C)C)cc(=O)n2[n-]1 ZINC000019129519 441254405 /nfs/dbraw/zinc/25/44/05/441254405.db2.gz PTOGVUDUFWZZAY-OAHLLOKOSA-N -1 0 328.376 1.604 40 0 EDABRM O=C([O-])[C@H]1CS[C@H](Cc2ccccc2Br)C(=O)N1 ZINC000062712281 441308177 /nfs/dbraw/zinc/30/81/77/441308177.db2.gz OIAOEBVYBRZTER-NXEZZACHSA-N -1 0 330.203 1.676 40 0 EDABRM CCc1ccc(-n2nc(C(=O)[O-])c(N3CCN(CC)CC3)n2)cc1 ZINC000256047995 443115439 /nfs/dbraw/zinc/11/54/39/443115439.db2.gz PYOWOHJMJHFDJG-UHFFFAOYSA-N -1 0 329.404 1.670 40 0 EDABRM CC(C)Cn1ccnc1CNS(=O)(=O)c1ccc(C(=O)[O-])cc1 ZINC000185055935 443126971 /nfs/dbraw/zinc/12/69/71/443126971.db2.gz WZFOIPSKNSKXNS-UHFFFAOYSA-N -1 0 337.401 1.716 40 0 EDABRM CCS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@]1(COC)C(=O)[O-] ZINC000242548700 443211348 /nfs/dbraw/zinc/21/13/48/443211348.db2.gz LTQODGRBUJRCGA-SCRDCRAPSA-N -1 0 332.805 1.958 40 0 EDABRM Cc1cccc(CNc2cc(-c3ccncc3)nc(NCC(=O)[O-])n2)c1 ZINC000328960407 444423638 /nfs/dbraw/zinc/42/36/38/444423638.db2.gz AXGZYRVXVUZYOZ-UHFFFAOYSA-N -1 0 349.394 1.799 40 0 EDABRM CCCNS(=O)(=O)c1ccc(N[C@@H](C)COC)c(C(=O)[O-])c1 ZINC000217544888 535182952 /nfs/dbraw/zinc/18/29/52/535182952.db2.gz GAYSKOUYNYIILY-JTQLQIEISA-N -1 0 330.406 1.520 40 0 EDABRM CC[C@@H](C)NS(=O)(=O)c1ccc(NCCOC)c(C(=O)[O-])c1 ZINC000217559059 535602016 /nfs/dbraw/zinc/60/20/16/535602016.db2.gz SAAHXSASQXEQBV-SNVBAGLBSA-N -1 0 330.406 1.520 40 0 EDABRM C[C@@H](S[C@]1(C)Oc2ccccc2C(=O)O1)C(=O)NCC(=O)[O-] ZINC000004632733 210235505 /nfs/dbraw/zinc/23/55/05/210235505.db2.gz DXSXAJGKYKXYMX-XLKFXECMSA-N -1 0 325.342 1.232 40 0 in-man EDABRM Nc1nnc(SCc2cc(=O)n3nc(C(F)(F)F)[n-]c3n2)s1 ZINC000100071753 219089742 /nfs/dbraw/zinc/08/97/42/219089742.db2.gz JRCWCULVEZSLLA-UHFFFAOYSA-N -1 0 349.323 1.162 40 0 EDABRM O=C(Cc1n[nH]c(=O)c2ccccc12)NC[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000101475798 219128445 /nfs/dbraw/zinc/12/84/45/219128445.db2.gz XEQZHLKEDGIYEG-TXEJJXNPSA-N -1 0 343.383 1.473 40 0 EDABRM Cc1nn(CC(=O)[O-])c(C)c1[C@H]1COCCN1C(=O)OC(C)(C)C ZINC000217457824 241249944 /nfs/dbraw/zinc/24/99/44/241249944.db2.gz UMDBNDZXADPZGU-GFCCVEGCSA-N -1 0 339.392 1.893 40 0 EDABRM O=C([O-])c1ccc(NC2CCCCC2)c(S(=O)(=O)NCCO)c1 ZINC000217457544 241250064 /nfs/dbraw/zinc/25/00/64/241250064.db2.gz ORYVXHDROPEDDT-UHFFFAOYSA-N -1 0 342.417 1.400 40 0 EDABRM CCC[C@@H](C)Nc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCCO ZINC000217463539 241250778 /nfs/dbraw/zinc/25/07/78/241250778.db2.gz VROWVQUANWNNMJ-LLVKDONJSA-N -1 0 344.433 1.646 40 0 EDABRM O=C([O-])[C@@]1(CO)[C@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218038683 241291385 /nfs/dbraw/zinc/29/13/85/241291385.db2.gz YTXLMGAZTPAPGW-VYDXJSESSA-N -1 0 332.377 1.690 40 0 EDABRM CC(=O)N1CC2(C[C@@H]1C(=O)[O-])CCN(C(=O)C1CCCCC1)CC2 ZINC000096157064 277981306 /nfs/dbraw/zinc/98/13/06/277981306.db2.gz SVEODIQMPWXKAN-OAHLLOKOSA-N -1 0 336.432 1.881 40 0 EDABRM Cn1c(SCC(=O)[O-])nnc1[C@@H]1CCC(=O)N1Cc1ccccc1 ZINC000005760289 440968427 /nfs/dbraw/zinc/96/84/27/440968427.db2.gz VKFRMYSXAJHJQR-LBPRGKRZSA-N -1 0 346.412 1.856 40 0 EDABRM CCOc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(Cl)c1O ZINC000005018813 440935112 /nfs/dbraw/zinc/93/51/12/440935112.db2.gz XFBPHTRFPQFMKA-RUDMXATFSA-N -1 0 340.719 1.422 40 0 EDABRM CCCCCC1C(=O)N=C(SCCN2CCOCC2)N=C1[O-] ZINC000013556811 441161218 /nfs/dbraw/zinc/16/12/18/441161218.db2.gz JSQLAPKQBSSMRP-UHFFFAOYSA-N -1 0 327.450 1.633 40 0 EDABRM O=C(C[C@@H]1SC[C@H](C(=O)[O-])NC1=O)Nc1cccc2ccccc21 ZINC000013636951 441162596 /nfs/dbraw/zinc/16/25/96/441162596.db2.gz CJRILOKSZVDZHH-KGLIPLIRSA-N -1 0 344.392 1.853 40 0 EDABRM O=C([O-])/C=C/c1ccc2c(c1)OCCOCCOCCOCCO2 ZINC000033948222 441598771 /nfs/dbraw/zinc/59/87/71/441598771.db2.gz VWXYACHIPWBKOA-DUXPYHPUSA-N -1 0 338.356 1.605 40 0 EDABRM CCS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@]1(COC)C(=O)[O-] ZINC000252514291 443039298 /nfs/dbraw/zinc/03/92/98/443039298.db2.gz BTXAAJYKDNSGIM-NFAWXSAZSA-N -1 0 342.369 1.033 40 0 EDABRM CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(COC)C(=O)[O-] ZINC000218448093 443058699 /nfs/dbraw/zinc/05/86/99/443058699.db2.gz HKTMNCQMPQOEMH-OUCADQQQSA-N -1 0 332.805 1.958 40 0 EDABRM CCCC[C@@H](CC)C[N-]S(=O)(=O)c1nnc(NC(C)=O)s1 ZINC000225120354 443099353 /nfs/dbraw/zinc/09/93/53/443099353.db2.gz CSWVYQUDUSZCFQ-SNVBAGLBSA-N -1 0 334.467 1.991 40 0 EDABRM Cc1cccnc1C(=O)N1C[C@@H](O)[C@H](Oc2cccc(C(=O)[O-])c2)C1 ZINC000257294804 443134965 /nfs/dbraw/zinc/13/49/65/443134965.db2.gz QVUVKCNDUSMITR-HUUCEWRRSA-N -1 0 342.351 1.353 40 0 EDABRM O=C([O-])c1ccc(C(=O)N2CCC[C@@H]2C(=O)Nc2nccs2)cn1 ZINC000642295963 451855166 /nfs/dbraw/zinc/85/51/66/451855166.db2.gz IVJJKWWCLFWRFS-LLVKDONJSA-N -1 0 346.368 1.480 40 0 EDABRM CCCCC[C@@H](O)/C=C/[C@H]1O[C@@H](O)C[C@@H](O)[C@H]1C/C=C\CC(=O)[O-] ZINC000043772448 213596141 /nfs/dbraw/zinc/59/61/41/213596141.db2.gz RJHNVFKNIJQTQF-IZGVUQEWSA-N -1 0 342.432 1.989 40 0 in-vitro EDABRM CCCCCNc1ccc(S(=O)(=O)NCCCO)cc1C(=O)[O-] ZINC000217595288 241263102 /nfs/dbraw/zinc/26/31/02/241263102.db2.gz SXDHQDHRRGSAOA-UHFFFAOYSA-N -1 0 344.433 1.648 40 0 EDABRM O=C([O-])c1ccc(NC[C@H]2CCCO2)c(S(=O)(=O)NC2CC2)c1 ZINC000217441812 241251331 /nfs/dbraw/zinc/25/13/31/241251331.db2.gz DMOPWCMHLTURSU-GFCCVEGCSA-N -1 0 340.401 1.416 40 0 EDABRM CC(C)C(=O)Nc1nnc(S(=O)(=O)[N-]CC2=CCCCC2)s1 ZINC000225101655 241796735 /nfs/dbraw/zinc/79/67/35/241796735.db2.gz YXADVTDMSOOLEZ-UHFFFAOYSA-N -1 0 344.462 1.911 40 0 EDABRM O=C([O-])c1cc(NC(=S)NC(=O)COc2ccccc2)ccc1O ZINC000020153590 212107038 /nfs/dbraw/zinc/10/70/38/212107038.db2.gz OMCYRQJGXYSUMO-UHFFFAOYSA-N -1 0 346.364 1.982 40 0 EDABRM CNC(=O)CN1CCC[C@H]1c1nccnc1[N-]c1nc(C)cc(C)n1 ZINC000257258928 244291477 /nfs/dbraw/zinc/29/14/77/244291477.db2.gz KWCZDIKCFXUKTO-ZDUSSCGKSA-N -1 0 341.419 1.510 40 0 EDABRM Cc1cc(Br)c(S(=O)(=O)N(C)[C@H](C)C(=O)[O-])s1 ZINC000262444113 139279408 /nfs/dbraw/zinc/27/94/08/139279408.db2.gz QEAVQSQZIBPWKN-ZCFIWIBFSA-N -1 0 342.236 1.913 40 0 EDABRM Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)[N-]C(C)C)s1 ZINC000222918048 443083429 /nfs/dbraw/zinc/08/34/29/443083429.db2.gz KSOAVJHGOHTUER-UHFFFAOYSA-N -1 0 340.430 1.786 40 0 EDABRM CCN1CCN(c2nn(-c3cccc(Cl)c3)nc2C(=O)[O-])CC1 ZINC000256045813 443115068 /nfs/dbraw/zinc/11/50/68/443115068.db2.gz BCQKSOHYSXLKDO-UHFFFAOYSA-N -1 0 335.795 1.761 40 0 EDABRM CCCS(=O)(=O)N1CCCC[C@@H]1c1n[nH]cc1S(C)(=O)=O ZINC000257225655 443124876 /nfs/dbraw/zinc/12/48/76/443124876.db2.gz FHFARWRIVIRBKD-SNVBAGLBSA-N -1 0 335.451 1.080 40 0 EDABRM Cc1c[nH]c([C@@H]2COCCN2Cc2ccc(OCC(=O)[O-])cc2)n1 ZINC000257344777 443156972 /nfs/dbraw/zinc/15/69/72/443156972.db2.gz ZYQHLPOGOQQVAS-HNNXBMFYSA-N -1 0 331.372 1.755 40 0 EDABRM Cc1nc(CCC(=O)[O-])cc(C2CCN(c3ncccn3)CC2)n1 ZINC000072363422 216169755 /nfs/dbraw/zinc/16/97/55/216169755.db2.gz MLFPQGCDNMDZDE-UHFFFAOYSA-N -1 0 327.388 1.976 40 0 EDABRM Cc1nc(CCC(=O)[O-])cc([C@@H]2CCCN(c3ncccn3)C2)n1 ZINC000072363419 216169834 /nfs/dbraw/zinc/16/98/34/216169834.db2.gz VWKQAHHEIFQDNA-CYBMUJFWSA-N -1 0 327.388 1.976 40 0 EDABRM CCCn1c2nnc([O-])n2c2cc(C(=O)N[C@@H](C)CC)ccc2c1=O ZINC000021730235 212246543 /nfs/dbraw/zinc/24/65/43/212246543.db2.gz KDQPORLLGSZCDH-JTQLQIEISA-N -1 0 343.387 1.688 40 0 EDABRM Cc1nc([N-]S(C)(=O)=O)sc1C(=O)NCc1ccccc1 ZINC000225877055 242068039 /nfs/dbraw/zinc/06/80/39/242068039.db2.gz WQEIDUXHOCYOFP-UHFFFAOYSA-N -1 0 325.415 1.753 40 0 EDABRM Cn1ccc(C(=O)NCc2ncc(-c3ccccc3C(=O)[O-])cn2)n1 ZINC000257282799 244412116 /nfs/dbraw/zinc/41/21/16/244412116.db2.gz OVJHEJSBPOCLRP-UHFFFAOYSA-N -1 0 337.339 1.505 40 0 EDABRM COC(=O)C(=Cc1cc(Cl)ccc1OCC(=O)[O-])C(=O)OC ZINC000409049504 250308686 /nfs/dbraw/zinc/30/86/86/250308686.db2.gz XGINAHNMWWJICD-UHFFFAOYSA-N -1 0 328.704 1.533 40 0 EDABRM Cc1cc(OC(=O)[C@H](C)[C@H](O)[C@](C)(CO)C(=O)[O-])cc(C)c1Cl ZINC000253377636 301376857 /nfs/dbraw/zinc/37/68/57/301376857.db2.gz XRWNNYSQAUNBGV-HICWGWBUSA-N -1 0 344.791 1.942 40 0 EDABRM COC(=O)c1cc(NC(=O)/C=C/C(=O)[O-])ccc1Br ZINC000001690489 440849462 /nfs/dbraw/zinc/84/94/62/440849462.db2.gz HJPKBOZHSFUPAE-SNAWJCMRSA-N -1 0 328.118 1.815 40 0 EDABRM CC(C)[C@@H](NC(=O)[C@H](C(C)C)N1C(=O)c2ccccc2C1=O)C(=O)[O-] ZINC000001668493 440850549 /nfs/dbraw/zinc/85/05/49/440850549.db2.gz JBLZLVXVKCRJPR-KGLIPLIRSA-N -1 0 346.383 1.533 40 0 EDABRM CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000002390963 440862053 /nfs/dbraw/zinc/86/20/53/440862053.db2.gz RKKAECASDDATIR-OBJOEFQTSA-N -1 0 336.388 1.917 40 0 EDABRM Cc1ccc(C(=O)NCCc2csc([N-]S(C)(=O)=O)n2)cc1 ZINC000021752766 441273235 /nfs/dbraw/zinc/27/32/35/441273235.db2.gz XJKQXSKZNBBSAK-UHFFFAOYSA-N -1 0 339.442 1.796 40 0 EDABRM CC(C)Cn1cnc2c1[C@H](C(=O)[O-])CN(C(=O)c1cscn1)C2 ZINC000096067855 442015960 /nfs/dbraw/zinc/01/59/60/442015960.db2.gz XRSFKKYRVAHVDJ-SNVBAGLBSA-N -1 0 334.401 1.820 40 0 EDABRM Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccccc3)[C@]2(CO)C(=O)[O-])cc1 ZINC000252514447 443038771 /nfs/dbraw/zinc/03/87/71/443038771.db2.gz CMBXNNHKDHTMJE-JZXOWHBKSA-N -1 0 346.404 1.998 40 0 EDABRM CCCn1cc(CN2C[C@@H](O)[C@H](Oc3ccc(C(=O)[O-])cc3)C2)cn1 ZINC000257312484 443142187 /nfs/dbraw/zinc/14/21/87/443142187.db2.gz UODQUMGCBDKFTL-IAGOWNOFSA-N -1 0 345.399 1.615 40 0 EDABRM O=C([O-])Cc1csc(NC(=O)N2CCN(c3ccccn3)CC2)n1 ZINC000584906272 448672549 /nfs/dbraw/zinc/67/25/49/448672549.db2.gz SKJGJMZSTNTTQN-UHFFFAOYSA-N -1 0 347.400 1.519 40 0 EDABRM CO[C@]1(COc2ccccc2)COCCN(C(=O)CCC(=O)[O-])C1 ZINC000585269414 448717026 /nfs/dbraw/zinc/71/70/26/448717026.db2.gz SQFUHPCHWZJRES-KRWDZBQOSA-N -1 0 337.372 1.174 40 0 EDABRM CCC(=O)Nc1nnc(S(=O)(=O)[N-]c2cccc(C)c2)s1 ZINC000224794032 485811479 /nfs/dbraw/zinc/81/14/79/485811479.db2.gz QMBKFTAGGLQFGP-UHFFFAOYSA-N -1 0 326.403 1.996 40 0 EDABRM CCCNc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCCOCC ZINC000217506583 535195466 /nfs/dbraw/zinc/19/54/66/535195466.db2.gz UTNKUEWFUWWUHO-UHFFFAOYSA-N -1 0 344.433 1.912 40 0 EDABRM COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1ccccc1)N2C(=O)[O-] ZINC000169748418 591356510 /nfs/dbraw/zinc/35/65/10/591356510.db2.gz PNJFEOGCMIEFTL-CRWXNKLISA-N -1 0 333.340 1.916 40 0 EDABRM CCOC(=O)CS[C@H]1CC(=O)N(c2cccc(C(=O)[O-])c2)C1=O ZINC000100855653 219108865 /nfs/dbraw/zinc/10/88/65/219108865.db2.gz DNXGCHJOIFDRAC-NSHDSACASA-N -1 0 337.353 1.313 40 0 EDABRM CC(=O)Nc1nnc(S(=O)(=O)[N-]Cc2ccc(Cl)cc2)s1 ZINC000036182611 213075522 /nfs/dbraw/zinc/07/55/22/213075522.db2.gz VYKLNZLYRMOUBC-UHFFFAOYSA-N -1 0 346.821 1.628 40 0 EDABRM Cn1ccc(-c2cc(C(F)(F)F)n3nc(CC(=O)[O-])nc3n2)n1 ZINC000035655505 213044165 /nfs/dbraw/zinc/04/41/65/213044165.db2.gz DQQWRZMTHVICAW-UHFFFAOYSA-N -1 0 326.238 1.171 40 0 EDABRM COc1ccc([N-]S(=O)(=O)c2nnc(NC(C)=O)s2)cc1 ZINC000036182838 213075312 /nfs/dbraw/zinc/07/53/12/213075312.db2.gz ZAGYUDBIKHEOGZ-UHFFFAOYSA-N -1 0 328.375 1.306 40 0 EDABRM COCC(=O)N1CCC[C@H](c2nc(C)cc([N-]c3nncs3)n2)C1 ZINC000072360032 216166216 /nfs/dbraw/zinc/16/62/16/216166216.db2.gz XEQDBBZXSNVCPK-NSHDSACASA-N -1 0 348.432 1.733 40 0 EDABRM COCCNS(=O)(=O)c1ccc(NC2CCCC2)c(C(=O)[O-])c1 ZINC000217596780 241263286 /nfs/dbraw/zinc/26/32/86/241263286.db2.gz SXTVQYVXSLFXFL-UHFFFAOYSA-N -1 0 342.417 1.664 40 0 EDABRM O=C([O-])c1ccc(NC2CCCC2)c(S(=O)(=O)NCCO)c1 ZINC000217457433 241251098 /nfs/dbraw/zinc/25/10/98/241251098.db2.gz QRFHYWUJPHQCEK-UHFFFAOYSA-N -1 0 328.390 1.010 40 0 EDABRM Cc1cc2nc(C3CCN(Cc4nccn4C)CC3)cc(=O)n2[n-]1 ZINC000257201506 244121529 /nfs/dbraw/zinc/12/15/29/244121529.db2.gz AHXWEOAHXVPTBF-UHFFFAOYSA-N -1 0 326.404 1.856 40 0 EDABRM CC1(C)S[C@H]2[C@H](NC(=O)c3ccccc3F)C(=O)N2[C@H]1C(=O)[O-] ZINC000006393223 210628072 /nfs/dbraw/zinc/62/80/72/210628072.db2.gz KMEXQIYEMOCEMV-NRUUGDAUSA-N -1 0 338.360 1.071 40 0 EDABRM COCCNS(=O)(=O)c1cc(C(=O)[O-])ccc1NC(C)(C)C ZINC000217464477 292564100 /nfs/dbraw/zinc/56/41/00/292564100.db2.gz MMTHMXCCEUIEDB-UHFFFAOYSA-N -1 0 330.406 1.520 40 0 EDABRM CC(C)CNS(=O)(=O)c1cc(C(=O)[O-])ccc1N1CCOCC1 ZINC000217425133 278918359 /nfs/dbraw/zinc/91/83/59/278918359.db2.gz HADURNBOLJOGNI-UHFFFAOYSA-N -1 0 342.417 1.156 40 0 EDABRM Cc1ccc(S(=O)(=O)[N-]c2ncc([C@H]([NH3+])CC(=O)[O-])cn2)cc1 ZINC000008701470 441097864 /nfs/dbraw/zinc/09/78/64/441097864.db2.gz JXPHAJKLAJTNOB-GFCCVEGCSA-N -1 0 336.373 1.060 40 0 EDABRM C[C@@H](C(=O)[O-])N1CC[C@]2(CCC1=O)CNC(=O)c1ccccc1O2 ZINC000019080806 441254325 /nfs/dbraw/zinc/25/43/25/441254325.db2.gz KEBNDKCJMGAHFD-APPDUMDISA-N -1 0 332.356 1.033 40 0 EDABRM COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c1 ZINC000052410396 441449946 /nfs/dbraw/zinc/44/99/46/441449946.db2.gz XHPZUGDWBGAMOH-UHFFFAOYSA-N -1 0 337.353 1.959 40 0 EDABRM O=C([O-])COCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000096509659 442145616 /nfs/dbraw/zinc/14/56/16/442145616.db2.gz MXDNXFOBWHSDFZ-UHFFFAOYSA-N -1 0 346.305 1.455 40 0 EDABRM O=C([O-])Cn1cc(NC(=O)[C@@H]2C[C@@H]2c2ccc3c(c2)OCCO3)cn1 ZINC000647745117 452479056 /nfs/dbraw/zinc/47/90/56/452479056.db2.gz RABJWBMBMQFJFQ-CHWSQXEVSA-N -1 0 343.339 1.481 40 0 EDABRM Cc1cc(N[C@@H]2C[C@@H](C(=O)[O-])C[C@H]2O)n2nc(C(F)(F)F)nc2n1 ZINC000662895024 453592021 /nfs/dbraw/zinc/59/20/21/453592021.db2.gz CHGUVWDVMBIDAQ-BWZBUEFSSA-N -1 0 345.281 1.088 40 0 EDABRM COC[C@@H](C)NS(=O)(=O)c1ccc(NCC(C)C)c(C(=O)[O-])c1 ZINC000217662832 536553286 /nfs/dbraw/zinc/55/32/86/536553286.db2.gz VDLXIUNPKBJMFM-LLVKDONJSA-N -1 0 344.433 1.766 40 0 EDABRM CCOCCCNc1ccc(S(=O)(=O)NC(C)C)cc1C(=O)[O-] ZINC000217547768 535551822 /nfs/dbraw/zinc/55/18/22/535551822.db2.gz KLXKNMPSAKWEKR-UHFFFAOYSA-N -1 0 344.433 1.910 40 0 EDABRM COCCNc1ccc(C(=O)[O-])cc1S(=O)(=O)NC1CCCC1 ZINC000217444358 536895224 /nfs/dbraw/zinc/89/52/24/536895224.db2.gz ZLLDBZQQTHUBMX-UHFFFAOYSA-N -1 0 342.417 1.664 40 0 EDABRM CCOCCc1nnc([N-]S(=O)(=O)c2ccc(OC)cc2)s1 ZINC000004384599 210185413 /nfs/dbraw/zinc/18/54/13/210185413.db2.gz OXMLWYFINCMVDB-UHFFFAOYSA-N -1 0 343.430 1.927 40 0 EDABRM O=C(Cn1ncc2ccccc2c1=O)NC[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000101679887 219155213 /nfs/dbraw/zinc/15/52/13/219155213.db2.gz GHFKXPLFBDGJND-BETUJISGSA-N -1 0 343.383 1.404 40 0 EDABRM CCCNS(=O)(=O)c1ccc(NCCCOCC)c(C(=O)[O-])c1 ZINC000217544262 535183447 /nfs/dbraw/zinc/18/34/47/535183447.db2.gz DMHVMVBVAIABIS-UHFFFAOYSA-N -1 0 344.433 1.912 40 0 EDABRM COC[C@@]1(C(=O)[O-])CCN(C(=O)c2ccc(F)cc2OC(F)F)C1 ZINC000262923788 540010289 /nfs/dbraw/zinc/01/02/89/540010289.db2.gz GKLXJHNUOSMHIS-OAHLLOKOSA-N -1 0 347.289 1.990 40 0 EDABRM CC(=O)Nc1nnc(S(=O)(=O)[N-]c2ccccc2Cl)s1 ZINC000036182808 213076130 /nfs/dbraw/zinc/07/61/30/213076130.db2.gz YXSZOQBQXQDWGA-UHFFFAOYSA-N -1 0 332.794 1.951 40 0 EDABRM CC(=O)Nc1ccc(OCc2nc(C)c(CC(=O)[O-])c(=O)[nH]2)cc1 ZINC000217390858 241246928 /nfs/dbraw/zinc/24/69/28/241246928.db2.gz CRNSPRCLXUQIIY-UHFFFAOYSA-N -1 0 331.328 1.243 40 0 EDABRM CCCCNS(=O)(=O)c1ccc(NCCCOC)c(C(=O)[O-])c1 ZINC000217550173 241257622 /nfs/dbraw/zinc/25/76/22/241257622.db2.gz KNEIAQKLGCBFAW-UHFFFAOYSA-N -1 0 344.433 1.912 40 0 EDABRM O=C([O-])CNc1nc(NCc2cccs2)cc(C(F)(F)F)n1 ZINC000329070041 257900971 /nfs/dbraw/zinc/90/09/71/257900971.db2.gz ZDLYVNVIOFYSFX-UHFFFAOYSA-N -1 0 332.307 1.509 40 0 EDABRM CC(=O)O[C@@H]1C[C@H](C(C)(C)O)O[C@@H]2CC[C@](C)(O)[C@H](C(=O)[O-])[C@@]12C ZINC000252516247 278221142 /nfs/dbraw/zinc/22/11/42/278221142.db2.gz QRCCFDIDLFCYHO-SDUSXYTHSA-N -1 0 344.404 1.098 40 0 biogenic,in-vitro EDABRM O=C([O-])CNS(=O)(=O)c1ccc(Cl)c(Br)c1 ZINC000225767378 443120013 /nfs/dbraw/zinc/12/00/13/443120013.db2.gz YGKWLSGWUATQSA-UHFFFAOYSA-N -1 0 328.571 1.465 40 0 EDABRM O=C([O-])[C@H](CNS(=O)(=O)N1CCCC1)Cc1cccc(Cl)c1 ZINC000548533760 320884444 /nfs/dbraw/zinc/88/44/44/320884444.db2.gz ISCQDOJMFJSHAB-LBPRGKRZSA-N -1 0 346.836 1.514 40 0 EDABRM CCCNc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1C(=O)[O-] ZINC000217629380 535201962 /nfs/dbraw/zinc/20/19/62/535201962.db2.gz VGJRRYNYHKPFTD-LLVKDONJSA-N -1 0 342.417 1.664 40 0 EDABRM O=C([O-])c1cc(S(=O)(=O)NC[C@H]2CCCO2)ccc1NC1CC1 ZINC000217630947 241266265 /nfs/dbraw/zinc/26/62/65/241266265.db2.gz IYXZFOXIMSGZRU-LLVKDONJSA-N -1 0 340.401 1.416 40 0 EDABRM CCNc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCCOCC ZINC000217709446 241270261 /nfs/dbraw/zinc/27/02/61/241270261.db2.gz JVFAMCFYENCYPV-UHFFFAOYSA-N -1 0 330.406 1.522 40 0 EDABRM CCn1cc(S(=O)(=O)N2CCc3cc(C(=O)[O-])ccc32)nc1C ZINC000320281931 140659715 /nfs/dbraw/zinc/65/97/15/140659715.db2.gz OQJLOGROCPIXJS-UHFFFAOYSA-N -1 0 335.385 1.661 40 0 EDABRM COc1cc(OC)cc(S(=O)(=O)N2CC[C@H](C(=O)[O-])[C@H](C)C2)c1 ZINC000276099318 268396978 /nfs/dbraw/zinc/39/69/78/268396978.db2.gz IQWWZWRTBXFTEA-YGRLFVJLSA-N -1 0 343.401 1.435 40 0 EDABRM CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)CSc1n[nH]c(=O)[n-]c1=O ZINC000008578888 441096207 /nfs/dbraw/zinc/09/62/07/441096207.db2.gz NCVQSAHEYFICTM-GARJFASQSA-N -1 0 341.433 1.554 40 0 EDABRM O=C(C[C@H]1SC[C@@H](C(=O)[O-])NC1=O)Nc1cccc2ccccc21 ZINC000013636954 441162934 /nfs/dbraw/zinc/16/29/34/441162934.db2.gz CJRILOKSZVDZHH-UONOGXRCSA-N -1 0 344.392 1.853 40 0 EDABRM COCCc1nnc([N-]S(=O)(=O)c2ccc(F)c(C)c2)s1 ZINC000019570825 441257717 /nfs/dbraw/zinc/25/77/17/441257717.db2.gz GGXHZYIVOPDESJ-UHFFFAOYSA-N -1 0 331.394 1.975 40 0 EDABRM CC(=O)Nc1cccc(OCc2ncc(CCC(=O)[O-])c(=O)[nH]2)c1 ZINC000223443368 443089908 /nfs/dbraw/zinc/08/99/08/443089908.db2.gz MQEDBNQTVKOAKK-UHFFFAOYSA-N -1 0 331.328 1.325 40 0 EDABRM O=C([O-])CNc1nc(NCc2ccc(F)cc2)cc(C(F)(F)F)n1 ZINC000329001456 444440491 /nfs/dbraw/zinc/44/04/91/444440491.db2.gz KELKIQKJWVTKIS-UHFFFAOYSA-N -1 0 344.268 1.587 40 0 EDABRM CCC[C@H](C)Nc1ccc(S(=O)(=O)NCCO)cc1C(=O)[O-] ZINC000217591832 241260276 /nfs/dbraw/zinc/26/02/76/241260276.db2.gz SVUAMGNGVIRTEC-JTQLQIEISA-N -1 0 330.406 1.256 40 0 EDABRM Cc1ccc(-n2cccc2/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1 ZINC000408596418 250306458 /nfs/dbraw/zinc/30/64/58/250306458.db2.gz YYYZVUTUTNWPSH-NTEUORMPSA-N -1 0 325.324 1.763 40 0 EDABRM C[C@@]1(C(=O)[O-])CCN(C(=O)[C@H]2CCCN(C(=O)N3CCCC3)C2)C1 ZINC000262153560 139255695 /nfs/dbraw/zinc/25/56/95/139255695.db2.gz MANDBZKFYORLFG-SUMWQHHRSA-N -1 0 337.420 1.237 40 0 EDABRM O=C([O-])[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)N1CCN(c2ccccn2)CC1 ZINC000013320912 207372950 /nfs/dbraw/zinc/37/29/50/207372950.db2.gz KCGOCEMXIFSLLQ-LQKXBSAESA-N -1 0 329.400 1.477 40 0 EDABRM Cc1oc(-c2ccccc2)cc1C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000005536716 440957844 /nfs/dbraw/zinc/95/78/44/440957844.db2.gz PKFASYYTBQFMPX-ZDUSSCGKSA-N -1 0 330.340 1.704 40 0 EDABRM CC[C@H](C)NC(=O)c1nc2c(nnn2Cc2ccc(F)cc2)c(=O)[n-]1 ZINC000005676087 440965248 /nfs/dbraw/zinc/96/52/48/440965248.db2.gz JNNCYZYXSFFASI-VIFPVBQESA-N -1 0 344.350 1.643 40 0 EDABRM CCc1cc(=O)n2[n-]c([C@H]3CCCN3C(=O)[C@@H]3CCCO3)cc2n1 ZINC000012276500 441129992 /nfs/dbraw/zinc/12/99/92/441129992.db2.gz ITZWHXFURPVZKK-KGLIPLIRSA-N -1 0 330.388 1.840 40 0 EDABRM O=C([O-])[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](O)Cc1ccccc1 ZINC000072320181 441230214 /nfs/dbraw/zinc/23/02/14/441230214.db2.gz AJVFRMRGYXQCPD-HZPDHXFCSA-N -1 0 329.352 1.108 40 0 EDABRM Cc1cc(=O)n2[n-]c(C3CCN(C(=O)[C@H]4CCCO4)CC3)cc2n1 ZINC000019117176 441254034 /nfs/dbraw/zinc/25/40/34/441254034.db2.gz MKDSONJKXZMQSC-CQSZACIVSA-N -1 0 330.388 1.628 40 0 EDABRM CCC(=O)Nc1nnc(S(=O)(=O)[N-][C@H]2C[C@H]3CC[C@@H]2C3)s1 ZINC000224076309 443096216 /nfs/dbraw/zinc/09/62/16/443096216.db2.gz CPBVWJRXOQYWNM-YIZRAAEISA-N -1 0 330.435 1.354 40 0 EDABRM Cc1cc2nc(C3CCN(C(=O)c4ccno4)CC3)cc(=O)n2[n-]1 ZINC000257304350 443139804 /nfs/dbraw/zinc/13/98/04/443139804.db2.gz SLFXSHGDBDZGBE-UHFFFAOYSA-N -1 0 327.344 1.751 40 0 EDABRM CCOc1ccccc1-n1nc(C(=O)[O-])c(N2CCN(CC)CC2)n1 ZINC000256048686 443116142 /nfs/dbraw/zinc/11/61/42/443116142.db2.gz VMVCONWOYWNUNM-UHFFFAOYSA-N -1 0 345.403 1.506 40 0 EDABRM CS(=O)(=O)N1CCC[C@H]1c1ccc(-c2cncc(C(=O)[O-])c2)cn1 ZINC000257341147 443155066 /nfs/dbraw/zinc/15/50/66/443155066.db2.gz ZJAKWZVVKYFYIM-HNNXBMFYSA-N -1 0 347.396 1.938 40 0 EDABRM Cc1ccccc1CNc1cc(-c2cccnc2)nc(NCC(=O)[O-])n1 ZINC000328983312 444433547 /nfs/dbraw/zinc/43/35/47/444433547.db2.gz HGFLZZMWXWLBTK-UHFFFAOYSA-N -1 0 349.394 1.799 40 0 EDABRM O=C(CCc1cc(=O)[n-]o1)N1CC[C@](O)(COc2ccccc2)C1 ZINC000585277504 448724429 /nfs/dbraw/zinc/72/44/29/448724429.db2.gz VYSURJDZVFPHTO-QGZVFWFLSA-N -1 0 332.356 1.355 40 0 EDABRM CCNc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1C(=O)[O-] ZINC000217712569 535525654 /nfs/dbraw/zinc/52/56/54/535525654.db2.gz BYWJQLASDLHABN-SNVBAGLBSA-N -1 0 328.390 1.274 40 0 EDABRM CC[C@@H](C)NS(=O)(=O)c1ccc(NCCCOC)c(C(=O)[O-])c1 ZINC000217559240 535601837 /nfs/dbraw/zinc/60/18/37/535601837.db2.gz GTQZXBRYAMWBIP-LLVKDONJSA-N -1 0 344.433 1.910 40 0 EDABRM O=C([O-])[C@@H](NCc1ccccc1)[C@H]([NH2+]Cc1ccccc1)C(=O)[O-] ZINC000019365587 202006354 /nfs/dbraw/zinc/00/63/54/202006354.db2.gz FZEXWQSUEVTZEC-HOTGVXAUSA-N -1 0 328.368 1.472 40 0 EDABRM Cc1ccc(NC(=O)C[C@H]2SC[C@@H](C(=O)[O-])NC2=O)cc1Cl ZINC000020635153 202050962 /nfs/dbraw/zinc/05/09/62/202050962.db2.gz LBCKTRXINOULKV-WDEREUQCSA-N -1 0 342.804 1.662 40 0 EDABRM CC(=O)Nc1nnc(S(=O)(=O)[N-]c2c(C)cccc2C)s1 ZINC000036182776 202317276 /nfs/dbraw/zinc/31/72/76/202317276.db2.gz CCUXNIWAMDRIBC-UHFFFAOYSA-N -1 0 326.403 1.914 40 0 EDABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1nnc(NC(C)=O)s1 ZINC000036182844 202318332 /nfs/dbraw/zinc/31/83/32/202318332.db2.gz WTOPVYCWYGDDCW-UHFFFAOYSA-N -1 0 342.402 1.614 40 0 EDABRM CC[C@@H](C)Nc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCCOC ZINC000217467908 241252801 /nfs/dbraw/zinc/25/28/01/241252801.db2.gz HOBMRWOYYKERKT-LLVKDONJSA-N -1 0 344.433 1.910 40 0 EDABRM CCOc1cccc([N-]S(=O)(=O)c2nnc(NC(C)=O)s2)c1 ZINC000222620416 241534632 /nfs/dbraw/zinc/53/46/32/241534632.db2.gz VQZPETDAUBHGEG-UHFFFAOYSA-N -1 0 342.402 1.696 40 0 EDABRM Cc1nc([C@H]2COCCN2Cc2ccc(C(=O)[O-])cc2)cc(=O)[nH]1 ZINC000257272871 244383430 /nfs/dbraw/zinc/38/34/30/244383430.db2.gz NEEGYGPVILLJHO-OAHLLOKOSA-N -1 0 329.356 1.762 40 0 EDABRM CN(C)c1nc2c(cc1C(=O)[O-])CCN(C(=O)c1ccc[nH]1)CC2 ZINC000104834596 204124176 /nfs/dbraw/zinc/12/41/76/204124176.db2.gz YKNVCXMPEUMQLR-UHFFFAOYSA-N -1 0 328.372 1.415 40 0 EDABRM O=C([O-])c1ccc(N2CCCCC2)c(S(=O)(=O)NCCCO)c1 ZINC000217462922 304246839 /nfs/dbraw/zinc/24/68/39/304246839.db2.gz OOLFLFLTGSALIQ-UHFFFAOYSA-N -1 0 342.417 1.036 40 0 EDABRM Cc1ccc(CNc2cc(C(F)(F)F)nc(NCC(=O)[O-])n2)cc1 ZINC000329055582 257902353 /nfs/dbraw/zinc/90/23/53/257902353.db2.gz VPIGKZBMPXCFTB-UHFFFAOYSA-N -1 0 340.305 1.756 40 0 EDABRM C[C@H](C(=O)[O-])N1CC[C@]2(CCC1=O)CNC(=O)c1ccccc1O2 ZINC000019080804 298217219 /nfs/dbraw/zinc/21/72/19/298217219.db2.gz KEBNDKCJMGAHFD-PIGZYNQJSA-N -1 0 332.356 1.033 40 0 EDABRM Cc1cc(S(=O)(=O)[N-]c2nc(N)n(C)n2)c([S-])cc1Cl ZINC000001637833 440849577 /nfs/dbraw/zinc/84/95/77/440849577.db2.gz ZSQPQYIRXMQNMO-UHFFFAOYSA-N -1 0 333.826 1.449 40 0 EDABRM O=C([O-])[C@@H]1[C@@H](C(=O)N2CCN(c3ccccc3F)CC2)[C@H]2CC[C@@H]1O2 ZINC000005090821 440936717 /nfs/dbraw/zinc/93/67/17/440936717.db2.gz YIHVHEGAAFLWJZ-UGUYLWEFSA-N -1 0 348.374 1.353 40 0 EDABRM Cc1n[nH]c(SC(=Cc2ccc3c(c2)n(C)c(=O)n3C)C(=O)[O-])n1 ZINC000006525891 440996605 /nfs/dbraw/zinc/99/66/05/440996605.db2.gz VOLZWPGZAHCBIO-GHXNOFRVSA-N -1 0 345.384 1.521 40 0 EDABRM CC(=O)N1CCC(Cc2cnc(CN3CCC[C@@H]3C(=O)[O-])cn2)CC1 ZINC000257287141 443131299 /nfs/dbraw/zinc/13/12/99/443131299.db2.gz POROSKHLKOQNPU-QGZVFWFLSA-N -1 0 346.431 1.327 40 0 EDABRM NC(=O)[C@@H]1CN(Cc2ccc(-c3ccccc3C(=O)[O-])o2)CCO1 ZINC000257340938 443155123 /nfs/dbraw/zinc/15/51/23/443155123.db2.gz ZIFDJDUICONSIN-HNNXBMFYSA-N -1 0 330.340 1.331 40 0 EDABRM O=C([O-])CCCN(Cc1cccc(F)c1)[C@@H]1CCS(=O)(=O)C1 ZINC000575420701 447858219 /nfs/dbraw/zinc/85/82/19/447858219.db2.gz JGWOCYNFDLFYTC-CQSZACIVSA-N -1 0 329.393 1.680 40 0 EDABRM O=C([O-])[C@@H]1C[C@H](O)[C@@H](Nc2cc(-c3ccccc3)nc3ncnn32)C1 ZINC000662895829 453592024 /nfs/dbraw/zinc/59/20/24/453592024.db2.gz HKIXHLCQCYZPHR-UBHSHLNASA-N -1 0 339.355 1.427 40 0 EDABRM CCCn1c2nnc([O-])n2c2cc(C(=O)N[C@H](C)CC)ccc2c1=O ZINC000021730240 202069744 /nfs/dbraw/zinc/06/97/44/202069744.db2.gz KDQPORLLGSZCDH-SNVBAGLBSA-N -1 0 343.387 1.688 40 0 EDABRM CC(C)C(=O)Nc1nnc(S(=O)(=O)[N-]c2ccccc2)s1 ZINC000222979689 241588057 /nfs/dbraw/zinc/58/80/57/241588057.db2.gz MYEZTXYUNRRJIF-UHFFFAOYSA-N -1 0 326.403 1.933 40 0 EDABRM CC(=O)c1cc(C(=O)[O-])c(=O)n(-c2cccc(Br)c2)n1 ZINC000225966156 242081415 /nfs/dbraw/zinc/08/14/15/242081415.db2.gz OHQLLCWUNQTMCX-UHFFFAOYSA-N -1 0 337.129 1.896 40 0 EDABRM CS(=O)(=O)N1CCC[C@@H]1c1csc([N-]c2ncccn2)n1 ZINC000257220763 244183717 /nfs/dbraw/zinc/18/37/17/244183717.db2.gz DMARCIWISCBUNM-SNVBAGLBSA-N -1 0 325.419 1.773 40 0 EDABRM O=C([O-])CN1C(=O)N/C(=C/c2cccn2-c2ccccc2F)C1=O ZINC000408595087 250306406 /nfs/dbraw/zinc/30/64/06/250306406.db2.gz VOKXQJCESXFVIQ-XYOKQWHBSA-N -1 0 329.287 1.594 40 0 EDABRM O=C([O-])CNc1nc(Nc2cccc(F)c2)cc(-c2ccncc2)n1 ZINC000329025783 257904152 /nfs/dbraw/zinc/90/41/52/257904152.db2.gz PIZVDLDCAOAHQA-UHFFFAOYSA-N -1 0 339.330 1.762 40 0 EDABRM CC(C)(C)OC(=O)N[C@]1(C(=O)[O-])CCN(C(=O)OC(C)(C)C)C1 ZINC000098181599 278444781 /nfs/dbraw/zinc/44/47/81/278444781.db2.gz BHANKDNMIDQYCK-OAHLLOKOSA-N -1 0 330.381 1.975 40 0 EDABRM O=C([N-]N1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)c1ccc2ccccc2n1 ZINC000000405926 440819188 /nfs/dbraw/zinc/81/91/88/440819188.db2.gz SVLWIPPGQKBCSI-HMEQZMJYSA-N -1 0 333.347 1.687 40 0 EDABRM Cc1n[nH]c(SC(=Cc2ccc(N3CCOCC3)o2)C(=O)[O-])n1 ZINC000006588282 440999717 /nfs/dbraw/zinc/99/97/17/440999717.db2.gz IYAHQDMNXQFHRE-FLIBITNWSA-N -1 0 336.373 1.761 40 0 EDABRM COc1cccc(/C=N/NC(N)=O)c1OCc1ccc(C(=O)[O-])cc1 ZINC000008169013 441085399 /nfs/dbraw/zinc/08/53/99/441085399.db2.gz JEBPCRYFNWGPSR-DJKKODMXSA-N -1 0 343.339 1.975 40 0 EDABRM CCn1nc(C)c(S(=O)(=O)[N-]c2cccc(C(=O)OC)c2)c1F ZINC000252489620 443031608 /nfs/dbraw/zinc/03/16/08/443031608.db2.gz JUWAPCMTVOPMDN-UHFFFAOYSA-N -1 0 341.364 1.938 40 0 EDABRM CCC(=O)Nc1nnc(S(=O)(=O)[N-]c2ccc(F)c(F)c2)s1 ZINC000224069824 443096291 /nfs/dbraw/zinc/09/62/91/443096291.db2.gz HLJCJMRTZBGMOL-UHFFFAOYSA-N -1 0 348.356 1.966 40 0 EDABRM O=C([O-])CN1C(=O)N/C(=C/c2ccc(Br)cc2)C1=O ZINC000214423757 443054410 /nfs/dbraw/zinc/05/44/10/443054410.db2.gz AJIVIFCWPNRKTI-WEVVVXLNSA-N -1 0 325.118 1.426 40 0 EDABRM Cn1cc(C(=O)NCc2cn(-c3ccccc3C(=O)[O-])cn2)cn1 ZINC000257302443 443138504 /nfs/dbraw/zinc/13/85/04/443138504.db2.gz SCZBGVXFARZUSU-UHFFFAOYSA-N -1 0 325.328 1.234 40 0 EDABRM Cc1cc(C(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)[O-])nn1C ZINC000575411011 449094630 /nfs/dbraw/zinc/09/46/30/449094630.db2.gz VOWXAWOJAWUQSW-JTQLQIEISA-N -1 0 325.365 1.669 40 0 EDABRM O=C([O-])Cn1cc(NC(=O)[C@H]2C[C@H]2c2ccc3c(c2)OCCO3)cn1 ZINC000647745121 452479431 /nfs/dbraw/zinc/47/94/31/452479431.db2.gz RABJWBMBMQFJFQ-STQMWFEESA-N -1 0 343.339 1.481 40 0 EDABRM CCCNc1ccc(C(=O)[O-])cc1S(=O)(=O)NC[C@H]1CCCO1 ZINC000217496261 535196046 /nfs/dbraw/zinc/19/60/46/535196046.db2.gz KIPZCMLLBRQMMH-GFCCVEGCSA-N -1 0 342.417 1.664 40 0 EDABRM COCC(=O)N1CCC[C@H]1c1cncc(-c2cncc(C(=O)[O-])c2)n1 ZINC000257234873 536765477 /nfs/dbraw/zinc/76/54/77/536765477.db2.gz GVKSZMFUUPRALD-HNNXBMFYSA-N -1 0 342.355 1.547 40 0 EDABRM CCC[C@H](C)NS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCCO ZINC000217524159 241255725 /nfs/dbraw/zinc/25/57/25/241255725.db2.gz HGLULJPUDKETOB-NSHDSACASA-N -1 0 344.433 1.646 40 0 EDABRM Cn1ncc(Cn2cc(C(=O)[O-])ccc2=O)c1NC(=O)C1CCCC1 ZINC000257265630 244360573 /nfs/dbraw/zinc/36/05/73/244360573.db2.gz LZOSDXOEQVJAPL-UHFFFAOYSA-N -1 0 344.371 1.457 40 0 EDABRM CCOc1ccc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)c(OCC)c1 ZINC000408588663 250304553 /nfs/dbraw/zinc/30/45/53/250304553.db2.gz CFCPHNPJRNCVJS-KPKJPENVSA-N -1 0 334.328 1.461 40 0 EDABRM COc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc2c1OCO2 ZINC000409123714 250308489 /nfs/dbraw/zinc/30/84/89/250308489.db2.gz DKVJQFUYOBVZEM-ONNFQVAWSA-N -1 0 337.309 1.545 40 0 EDABRM CC[C@@H](C)N(CC(=O)[O-])S(=O)(=O)c1ccc2c(c1)C[C@H](C)O2 ZINC000270984645 140213892 /nfs/dbraw/zinc/21/38/92/140213892.db2.gz CBSOTBHDCXBBGC-MNOVXSKESA-N -1 0 327.402 1.884 40 0 EDABRM Nc1nc2c(c(=O)[nH]1)N=C(CCNc1ccc(C(=O)[O-])cc1)CN2 ZINC000004823107 440927822 /nfs/dbraw/zinc/92/78/22/440927822.db2.gz KCMJLKPNBXLNNJ-UHFFFAOYSA-N -1 0 328.332 1.051 40 0 in-vitro,metabolite EDABRM CN1C(=O)N/C(=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])C1=O ZINC000008091554 441082458 /nfs/dbraw/zinc/08/24/58/441082458.db2.gz VFDYUIITZJEHJE-FPYGCLRLSA-N -1 0 342.105 1.585 40 0 EDABRM O=C([O-])[C@H]1CS[C@H](CC(=O)Nc2cccc(Cl)c2)C(=O)N1 ZINC000013636872 441162982 /nfs/dbraw/zinc/16/29/82/441162982.db2.gz ZSMVOFTXFXRUEK-NXEZZACHSA-N -1 0 328.777 1.353 40 0 EDABRM CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)[C@]1(CO)C(=O)[O-] ZINC000242548267 443210978 /nfs/dbraw/zinc/21/09/78/443210978.db2.gz LGOUXUNGDMLODC-FOGDFJRCSA-N -1 0 349.202 1.023 40 0 EDABRM Cn1nc(-c2cnccn2)c(I)c1C(=O)[O-] ZINC000409443991 447685585 /nfs/dbraw/zinc/68/55/85/447685585.db2.gz XZKZIMWMWTVQAS-UHFFFAOYSA-N -1 0 330.085 1.180 40 0 EDABRM CCCCCNc1ccc(S(=O)(=O)NCCOC)cc1C(=O)[O-] ZINC000217599012 241262197 /nfs/dbraw/zinc/26/21/97/241262197.db2.gz BICASAGFXZJKFZ-UHFFFAOYSA-N -1 0 344.433 1.912 40 0 EDABRM CCC[C@H](C)Nc1ccc(S(=O)(=O)NCCOC)cc1C(=O)[O-] ZINC000217599299 241262965 /nfs/dbraw/zinc/26/29/65/241262965.db2.gz DRJPSPUGJKBYQI-NSHDSACASA-N -1 0 344.433 1.910 40 0 EDABRM Cc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@@]2(CO)C(=O)[O-])cc1 ZINC000218399973 241319926 /nfs/dbraw/zinc/31/99/26/241319926.db2.gz NMHKLPFJRRCWTJ-NUJGCVRESA-N -1 0 346.404 1.998 40 0 EDABRM CCC[C@@H](C)[N-]S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1 ZINC000224740218 241777752 /nfs/dbraw/zinc/77/77/52/241777752.db2.gz AOLZTZDSYWDHFC-MRVPVSSYSA-N -1 0 334.467 1.990 40 0 EDABRM CNC(=O)CN1CCC[C@@H]1c1nccnc1[N-]c1nc(C)cc(C)n1 ZINC000257258927 244290101 /nfs/dbraw/zinc/29/01/01/244290101.db2.gz KWCZDIKCFXUKTO-CYBMUJFWSA-N -1 0 341.419 1.510 40 0 EDABRM C[C@@H](NC(=O)c1cccs1)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000005920475 257867469 /nfs/dbraw/zinc/86/74/69/257867469.db2.gz VBTWNIRYJQZFTR-DGCLKSJQSA-N -1 0 346.408 1.679 40 0 EDABRM COCCN1C(C)=CC(=C2C(=O)[N-]C(=O)NC2=O)C=C1C(F)(F)F ZINC000057478221 277513620 /nfs/dbraw/zinc/51/36/20/277513620.db2.gz ZPYFTEJUVVOEMI-UHFFFAOYSA-N -1 0 345.277 1.801 40 0 EDABRM Cc1cc2nc([C@@H]3CCCCN3C(=O)Cn3cccn3)cc(=O)n2[n-]1 ZINC000257323588 301462321 /nfs/dbraw/zinc/46/23/21/301462321.db2.gz WKZRVMFPXUTOMS-AWEZNQCLSA-N -1 0 340.387 1.694 40 0 EDABRM O=C([O-])[C@@H]1[C@H](C(=O)N2CCN(c3ccccn3)CC2)[C@@H]2CC[C@H]1C2 ZINC000006699505 441006551 /nfs/dbraw/zinc/00/65/51/441006551.db2.gz KCGOCEMXIFSLLQ-CLWVCHIJSA-N -1 0 329.400 1.477 40 0 EDABRM Cc1cc2nc([C@H](C)NC(=O)c3ccc(C)[nH]c3=O)cc(=O)n2[n-]1 ZINC000019131464 441254559 /nfs/dbraw/zinc/25/45/59/441254559.db2.gz QNLVTXORURKERW-JTQLQIEISA-N -1 0 327.344 1.231 40 0 EDABRM CC(C)Cn1cnc2c1[C@@H](C(=O)[O-])CN(C(=O)c1cccn1C)C2 ZINC000096067858 442015264 /nfs/dbraw/zinc/01/52/64/442015264.db2.gz WEJBLONRRNCYCU-LBPRGKRZSA-N -1 0 330.388 1.702 40 0 EDABRM CSc1nnc(NC(=O)c2ccccc2[N-]S(C)(=O)=O)s1 ZINC000225684531 443118403 /nfs/dbraw/zinc/11/84/03/443118403.db2.gz YASJCPZIZAFCET-UHFFFAOYSA-N -1 0 344.443 1.884 40 0 EDABRM CCOC(=O)c1c(N)n[nH]c1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000005728095 201661854 /nfs/dbraw/zinc/66/18/54/201661854.db2.gz WNGPMKTXSJBNPJ-UHFFFAOYSA-N -1 0 344.780 1.623 40 0 EDABRM CCc1nnc([N-]c2cc(C)nc([C@H]3CCN(C(=O)CO)C3)n2)s1 ZINC000072382582 203210473 /nfs/dbraw/zinc/21/04/73/203210473.db2.gz ZJURJQKWVRGQGQ-JTQLQIEISA-N -1 0 348.432 1.251 40 0 EDABRM O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)N1CCN(c2ccccc2)CC1 ZINC000004619367 304211418 /nfs/dbraw/zinc/21/14/18/304211418.db2.gz QMHQDRHBKIXVMT-WTTBNOFXSA-N -1 0 326.396 1.858 40 0 EDABRM C[C@@]1(C(=O)[O-])CCN(C(=O)[C@@H]2CCCN(C(=O)N3CCCC3)C2)C1 ZINC000262153557 297881772 /nfs/dbraw/zinc/88/17/72/297881772.db2.gz MANDBZKFYORLFG-CXAGYDPISA-N -1 0 337.420 1.237 40 0 EDABRM COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)ccc1OC(C)C ZINC000004998003 440933190 /nfs/dbraw/zinc/93/31/90/440933190.db2.gz MYCODKORHUHYBQ-IZZDOVSWSA-N -1 0 334.328 1.460 40 0 EDABRM Cc1ccc(C(=O)[O-])cc1NC(=O)C[C@H]1SC2=NCCN2C1=O ZINC000016899439 441233361 /nfs/dbraw/zinc/23/33/61/441233361.db2.gz DKQNBSHICJHOAE-LLVKDONJSA-N -1 0 333.369 1.335 40 0 EDABRM Cc1cc(=O)[nH]c([C@H]2CN(Cc3ccccc3C(=O)[O-])CCO2)n1 ZINC000257341112 443155141 /nfs/dbraw/zinc/15/51/41/443155141.db2.gz ZIWADRULFPTKCS-CQSZACIVSA-N -1 0 329.356 1.762 40 0 EDABRM O=C([O-])CNc1nc(Nc2ccc(O)cc2)cc(-c2cccnc2)n1 ZINC000328955256 444422358 /nfs/dbraw/zinc/42/23/58/444422358.db2.gz AAXQVYRSQPSHJY-UHFFFAOYSA-N -1 0 337.339 2.484 40 0 EDABRM Cc1nc(N2CCC[C@H](NC(=O)OC(C)(C)C)C2)ncc1C(=O)[O-] ZINC000409422338 447684563 /nfs/dbraw/zinc/68/45/63/447684563.db2.gz FCNLEKZEDWSPAZ-NSHDSACASA-N -1 0 336.392 1.977 40 0 EDABRM CCCNS(=O)(=O)c1cc(C(=O)[O-])ccc1NC[C@@H]1CCCO1 ZINC000217414189 535179292 /nfs/dbraw/zinc/17/92/92/535179292.db2.gz STLHXNAJKYSGMF-LBPRGKRZSA-N -1 0 342.417 1.664 40 0 EDABRM COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(C(=O)[O-])cc2)C1=O ZINC000409065064 291234232 /nfs/dbraw/zinc/23/42/32/291234232.db2.gz FXUOJRBERTXCNI-XAPLUZPNSA-N -1 0 335.337 1.983 40 0 EDABRM CC(C)CCNS(=O)(=O)c1ccc(NCCO)c(C(=O)[O-])c1 ZINC000217652853 241265636 /nfs/dbraw/zinc/26/56/36/241265636.db2.gz LIKCULQFNCQJNT-UHFFFAOYSA-N -1 0 330.406 1.113 40 0 EDABRM CCNS(=O)(=O)c1ccc(NCCCOCC)c(C(=O)[O-])c1 ZINC000217540401 241257052 /nfs/dbraw/zinc/25/70/52/241257052.db2.gz OSYZDCDIRYAIEJ-UHFFFAOYSA-N -1 0 330.406 1.522 40 0 EDABRM COC(=O)C(=O)C1=C([O-])c2c(c(Cl)cc(OC)c2OC)CC1 ZINC000102872414 204053392 /nfs/dbraw/zinc/05/33/92/204053392.db2.gz NJKPEOWCNNFGGQ-MRVPVSSYSA-N -1 0 326.732 1.844 40 0 EDABRM COc1cc(Cl)c(S(=O)(=O)N(C)[C@@H](C)C(=O)[O-])cc1OC ZINC000262850664 139307811 /nfs/dbraw/zinc/30/78/11/139307811.db2.gz JZIAZOMXFQIPNJ-ZETCQYMHSA-N -1 0 337.781 1.451 40 0 EDABRM COC(=O)c1cc(C)sc1[N-]S(=O)(=O)c1cn(C)nc1C ZINC000002804318 440878184 /nfs/dbraw/zinc/87/81/84/440878184.db2.gz OTGWXOCMJLBVAJ-UHFFFAOYSA-N -1 0 329.403 1.686 40 0 EDABRM Cc1cc2nc([C@H](C)NC(=O)c3cc(C4CC4)nn3C)cc(=O)n2[n-]1 ZINC000019129766 441254375 /nfs/dbraw/zinc/25/43/75/441254375.db2.gz FMYNDRHHJXZIRV-JTQLQIEISA-N -1 0 340.387 1.845 40 0 EDABRM CCOc1ccccc1-n1nc(C(=O)[O-])c(N2CCN(C)CC2)n1 ZINC000256049345 443116166 /nfs/dbraw/zinc/11/61/66/443116166.db2.gz ZLZFFHHMOLEDSE-UHFFFAOYSA-N -1 0 331.376 1.116 40 0 EDABRM CNc1nc(C2CC2)cc(=NNc2ccc(S(=O)(=O)[O-])cc2)[nH]1 ZINC000328962084 444424920 /nfs/dbraw/zinc/42/49/20/444424920.db2.gz BHDFQEZMJXSROZ-UHFFFAOYSA-N -1 0 335.389 2.081 40 0 EDABRM CCn1ccc(C(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)[O-])n1 ZINC000575410851 449095252 /nfs/dbraw/zinc/09/52/52/449095252.db2.gz GRPGWSHBVNEGDQ-LLVKDONJSA-N -1 0 325.365 1.844 40 0 EDABRM CCCC(=O)NC(=S)Nc1ccc(S(=O)(=O)[N-]C(C)=O)cc1 ZINC000000502880 500653252 /nfs/dbraw/zinc/65/32/52/500653252.db2.gz DCVZESZYIHNJKM-UHFFFAOYSA-N -1 0 343.430 1.125 40 0 EDABRM CN(CCNC(=O)c1ccccc1[N-]S(C)(=O)=O)c1ccccc1 ZINC000029953693 202192369 /nfs/dbraw/zinc/19/23/69/202192369.db2.gz OSWNBZBJPUATMY-UHFFFAOYSA-N -1 0 347.440 1.924 40 0 EDABRM Cc1nn2c([n-]1)ncc(C(=O)NCCCc1ccccc1Cl)c2=O ZINC000100772412 237034404 /nfs/dbraw/zinc/03/44/04/237034404.db2.gz VBXDLZHZTOFUPI-UHFFFAOYSA-N -1 0 345.790 1.742 40 0 EDABRM CCC[C@H](C)Nc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCO ZINC000217459890 241250393 /nfs/dbraw/zinc/25/03/93/241250393.db2.gz PZYRCVOCIIWHBT-JTQLQIEISA-N -1 0 330.406 1.256 40 0 EDABRM CCCCNS(=O)(=O)c1ccc(NCCOC)c(C(=O)[O-])c1 ZINC000217550055 241257952 /nfs/dbraw/zinc/25/79/52/241257952.db2.gz XPRGBENKHDFHKV-UHFFFAOYSA-N -1 0 330.406 1.522 40 0 EDABRM O=C([O-])[C@@H]1CCCN(c2nccn(Cc3ccc(F)cc3)c2=O)C1 ZINC000096530557 203894467 /nfs/dbraw/zinc/89/44/67/203894467.db2.gz KZFCNXUZEPIKQV-CYBMUJFWSA-N -1 0 331.347 1.732 40 0 EDABRM COc1ccc(-n2ccnc(N3CCC[C@H](C(=O)[O-])C3)c2=O)cc1 ZINC000096530538 203894897 /nfs/dbraw/zinc/89/48/97/203894897.db2.gz AOTRZSCZYKETJC-LBPRGKRZSA-N -1 0 329.356 1.542 40 0 EDABRM O=C([O-])[C@@H]1[C@@H](C(=O)N2CCN(c3ccccc3)CC2)[C@H]2CC[C@@H]1O2 ZINC000002503271 135657445 /nfs/dbraw/zinc/65/74/45/135657445.db2.gz VQJTVMMIYKOCSX-UGUYLWEFSA-N -1 0 330.384 1.213 40 0 EDABRM O=C([N-]S(=O)(=O)c1ccccc1)c1cncc(Br)c1 ZINC000006241512 440984632 /nfs/dbraw/zinc/98/46/32/440984632.db2.gz ZMLVLVFCAIYATF-UHFFFAOYSA-N -1 0 341.186 1.963 40 0 EDABRM CCc1[n-]n2c(nc([C@@H]3CCN(C(=O)c4cc[nH]n4)C3)cc2=O)c1C ZINC000012221269 441129434 /nfs/dbraw/zinc/12/94/34/441129434.db2.gz ZDMQKURUDXPJNT-LLVKDONJSA-N -1 0 340.387 1.659 40 0 EDABRM CN(C)c1nc2c(cc1C(=O)[O-])CCN(C(=O)c1ccco1)CC2 ZINC000096189570 442068262 /nfs/dbraw/zinc/06/82/62/442068262.db2.gz UPHCHOYYKVRWKG-UHFFFAOYSA-N -1 0 329.356 1.680 40 0 EDABRM COC(=O)c1cc(I)c(=O)[nH]c1C(F)(F)F ZINC000225602529 443114852 /nfs/dbraw/zinc/11/48/52/443114852.db2.gz PYGDNKGVXLLMDD-UHFFFAOYSA-N -1 0 347.030 1.785 40 0 EDABRM Cc1nc(CN2C[C@@H](O)[C@H](Oc3ccc(C(=O)[O-])cc3)C2)cs1 ZINC000257228964 443126162 /nfs/dbraw/zinc/12/61/62/443126162.db2.gz FWAIRYZWDRNMQN-HUUCEWRRSA-N -1 0 334.397 1.774 40 0 EDABRM O=C([O-])CNc1nc(NCc2ccco2)cc(-c2ccncc2)n1 ZINC000329067742 444463331 /nfs/dbraw/zinc/46/33/31/444463331.db2.gz YKORVVPUGWXMHE-UHFFFAOYSA-N -1 0 325.328 1.084 40 0 EDABRM COC[C@@H](C)NS(=O)(=O)c1cc(C(=O)[O-])ccc1N1CCCC1 ZINC000217533175 536552765 /nfs/dbraw/zinc/55/27/65/536552765.db2.gz HQQPJMZHDGGOMX-LLVKDONJSA-N -1 0 342.417 1.298 40 0 EDABRM CC(C)n1cnc(S(=O)(=O)NCc2cc(C(=O)[O-])ccc2F)c1 ZINC000685938838 539553984 /nfs/dbraw/zinc/55/39/84/539553984.db2.gz PSLIDVPIVJISGQ-UHFFFAOYSA-N -1 0 341.364 1.780 40 0 EDABRM CCCCNc1ccc(S(=O)(=O)N[C@@H](C)COC)cc1C(=O)[O-] ZINC000217662626 241266912 /nfs/dbraw/zinc/26/69/12/241266912.db2.gz JJZVQHUIJHOESU-NSHDSACASA-N -1 0 344.433 1.910 40 0 EDABRM Cc1ccc(NC(=O)C[C@@H]2SC[C@@H](C(=O)[O-])NC2=O)cc1Cl ZINC000020635150 212158921 /nfs/dbraw/zinc/15/89/21/212158921.db2.gz LBCKTRXINOULKV-QWRGUYRKSA-N -1 0 342.804 1.662 40 0 EDABRM O=C([O-])c1ccc(CNC(=S)NC(=O)COc2ccccc2)cc1 ZINC000020153585 212107758 /nfs/dbraw/zinc/10/77/58/212107758.db2.gz ZJUWROCRJKGXEK-UHFFFAOYSA-N -1 0 344.392 1.955 40 0 EDABRM CC(C)n1ccnc1CN1C[C@@H](O)[C@H](Oc2ccc(C(=O)[O-])cc2)C1 ZINC000257247760 244261454 /nfs/dbraw/zinc/26/14/54/244261454.db2.gz JAIIADXPQFERDB-HZPDHXFCSA-N -1 0 345.399 1.786 40 0 EDABRM Cn1nccc1C(=O)NCc1cnn(-c2ccccc2C(=O)[O-])c1 ZINC000257295731 244449169 /nfs/dbraw/zinc/44/91/69/244449169.db2.gz QZQAFOXUEAQYED-UHFFFAOYSA-N -1 0 325.328 1.234 40 0 EDABRM COc1ccccc1[N-]S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 ZINC000013582111 441161685 /nfs/dbraw/zinc/16/16/85/441161685.db2.gz QBRZJGLAPGKZGU-UHFFFAOYSA-N -1 0 347.352 1.026 40 0 EDABRM O=C(C[C@H]1SC[C@H](C(=O)[O-])NC1=O)Nc1cccc2ccccc21 ZINC000013636957 441162773 /nfs/dbraw/zinc/16/27/73/441162773.db2.gz CJRILOKSZVDZHH-ZIAGYGMSSA-N -1 0 344.392 1.853 40 0 EDABRM COc1ccc(Nc2nc3nonc3n3c(CC(=O)[O-])nnc23)cc1 ZINC000016217179 441217509 /nfs/dbraw/zinc/21/75/09/441217509.db2.gz ADWVRQUKHLXBMX-UHFFFAOYSA-N -1 0 341.287 1.040 40 0 EDABRM Cc1cc2nc([C@@H](NC(=O)Cc3nonc3C)C(C)C)cc(=O)n2[n-]1 ZINC000019129507 441254435 /nfs/dbraw/zinc/25/44/35/441254435.db2.gz HBKOBGMHMVNZOK-INIZCTEOSA-N -1 0 344.375 1.491 40 0 EDABRM O=C([O-])[C@@H](Cc1ccc(O)cc1)NC(=O)COCc1ccccc1 ZINC000113547831 441613994 /nfs/dbraw/zinc/61/39/94/441613994.db2.gz MJQRXIJMUFIOOQ-MRXNPFEDSA-N -1 0 329.352 1.721 40 0 EDABRM NC(=O)[C@H]1CN(Cc2ccc(-c3ccccc3C(=O)[O-])o2)CCO1 ZINC000257340939 443155322 /nfs/dbraw/zinc/15/53/22/443155322.db2.gz ZIFDJDUICONSIN-OAHLLOKOSA-N -1 0 330.340 1.331 40 0 EDABRM Cc1cc2nc(C3CCN(C(=O)c4ccnnc4)CC3)cc(=O)n2[n-]1 ZINC000257342864 443155806 /nfs/dbraw/zinc/15/58/06/443155806.db2.gz ZQKOOOLJBFDNDL-UHFFFAOYSA-N -1 0 338.371 1.553 40 0 EDABRM Cc1c[nH]c([C@H]2COCCN2Cc2ccc(OCC(=O)[O-])cc2)n1 ZINC000257344778 443156633 /nfs/dbraw/zinc/15/66/33/443156633.db2.gz ZYQHLPOGOQQVAS-OAHLLOKOSA-N -1 0 331.372 1.755 40 0 EDABRM CCOc1ccnc(N2CCN(Cc3cccc(C(=O)[O-])c3)CC2)n1 ZINC000263500860 535558582 /nfs/dbraw/zinc/55/85/82/535558582.db2.gz VKSVLWNQFNLXHL-UHFFFAOYSA-N -1 0 342.399 1.896 40 0 EDABRM Cc1[n-]n(-c2ccccc2)c(=O)c1C(=S)S[C@@H]1CC(=O)NC1=O ZINC000100367875 219097572 /nfs/dbraw/zinc/09/75/72/219097572.db2.gz WTLZYWLCZTTYDO-ZYHUDNBSSA-N -1 0 347.421 1.501 40 0 EDABRM C[C@@H]1C(=O)C[C@H](c2ccco2)N2C(=O)[C@H]3[C@@H](C(=O)[O-])[C@H]4C=C[C@@]3(O4)[C@@H]12 ZINC000101526155 219131048 /nfs/dbraw/zinc/13/10/48/219131048.db2.gz RQULTYIEQUNDLH-HMYAPQMSSA-N -1 0 343.335 1.165 40 0 EDABRM O=C([O-])CCN(C(=O)c1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000217371576 304052158 /nfs/dbraw/zinc/05/21/58/304052158.db2.gz ASYQJSOUVJQGIJ-LBPRGKRZSA-N -1 0 345.804 1.444 40 0 EDABRM CCOc1ccccc1[N-]S(=O)(=O)c1nnc(NC(C)=O)s1 ZINC000036182840 213075691 /nfs/dbraw/zinc/07/56/91/213075691.db2.gz ZDWSVTIQIYSZRD-UHFFFAOYSA-N -1 0 342.402 1.696 40 0 EDABRM COCCNc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)[O-] ZINC000217564660 241258639 /nfs/dbraw/zinc/25/86/39/241258639.db2.gz KYWZEGKVCJRHIN-UHFFFAOYSA-N -1 0 330.406 1.520 40 0 EDABRM COCCNS(=O)(=O)c1ccc(NC(C)(C)C)c(C(=O)[O-])c1 ZINC000217596484 241262241 /nfs/dbraw/zinc/26/22/41/241262241.db2.gz XYKKTDRHFCXUTQ-UHFFFAOYSA-N -1 0 330.406 1.520 40 0 EDABRM CC[C@H](C)NS(=O)(=O)c1cc(C(=O)[O-])ccc1N[C@H](C)COC ZINC000217432269 241250645 /nfs/dbraw/zinc/25/06/45/241250645.db2.gz YYKKETWLDBOCGZ-WDEREUQCSA-N -1 0 344.433 1.908 40 0 EDABRM COc1ccc(F)cc1S(=O)(=O)[N-]c1ccc(CC(N)=O)cc1 ZINC000049510084 214014474 /nfs/dbraw/zinc/01/44/74/214014474.db2.gz CKFDELMIPNLQJX-UHFFFAOYSA-N -1 0 338.360 1.663 40 0 EDABRM CCc1cc(=O)n2[n-]c([C@H]3CCCN3C(=O)[C@H]3CCCO3)cc2n1 ZINC000012276502 211333794 /nfs/dbraw/zinc/33/37/94/211333794.db2.gz ITZWHXFURPVZKK-ZIAGYGMSSA-N -1 0 330.388 1.840 40 0 EDABRM COc1ccc2nc3n(c2c1)[C@@H](CNC(=O)CCC(=O)[O-])COC3 ZINC000096112579 218608359 /nfs/dbraw/zinc/60/83/59/218608359.db2.gz CPTXZOSILZKIOG-JTQLQIEISA-N -1 0 333.344 1.097 40 0 biogenic,in-vitro EDABRM CC(C)CC1C(=O)N=C(SCC(=O)NCc2ccco2)N=C1[O-] ZINC000005129419 210396055 /nfs/dbraw/zinc/39/60/55/210396055.db2.gz LJXZPDRGHLUIGT-UHFFFAOYSA-N -1 0 337.401 1.676 40 0 EDABRM O=C([O-])[C@@H](Cc1ccccc1)OC(=O)CNC(=O)c1ccccc1 ZINC000002391056 440861470 /nfs/dbraw/zinc/86/14/70/440861470.db2.gz RVHGIEOTQNCGFG-OAHLLOKOSA-N -1 0 327.336 1.656 40 0 EDABRM CN1CCN(C(=S)[N-]S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000005375800 440953045 /nfs/dbraw/zinc/95/30/45/440953045.db2.gz LLVZGWYWAJFLGT-UHFFFAOYSA-N -1 0 333.866 1.151 40 0 EDABRM CC[C@@H](C)[C@@H](NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000005461455 440955555 /nfs/dbraw/zinc/95/55/55/440955555.db2.gz RKKAECASDDATIR-YRGRVCCFSA-N -1 0 336.388 1.917 40 0 EDABRM O=C([O-])C1CCN(S(=O)(=O)c2nc3ccccc3s2)CC1 ZINC000085397257 441437469 /nfs/dbraw/zinc/43/74/69/441437469.db2.gz AMGKRFSJEGYUPP-UHFFFAOYSA-N -1 0 326.399 1.782 40 0 EDABRM COC(=O)c1ccc(CS(=O)(=O)[N-]c2ccccc2C(N)=O)cc1 ZINC000030857471 441505577 /nfs/dbraw/zinc/50/55/77/441505577.db2.gz GCOUACRGUNPJAF-UHFFFAOYSA-N -1 0 348.380 1.514 40 0 EDABRM CC(C)S(=O)(=O)N1CCCC[C@H]1c1n[nH]cc1S(C)(=O)=O ZINC000257202151 443124629 /nfs/dbraw/zinc/12/46/29/443124629.db2.gz AKSIYBFFKFAUAF-JTQLQIEISA-N -1 0 335.451 1.078 40 0 EDABRM CCc1cc(O[C@@H]2C[C@@H](C(=O)[O-])N(C(=O)OC(C)(C)C)C2)ncn1 ZINC000039954230 213245061 /nfs/dbraw/zinc/24/50/61/213245061.db2.gz ZTGUOTTYOKGYKJ-NEPJUHHUSA-N -1 0 337.376 1.880 40 0 EDABRM CC1(C)S[C@@H]2[C@H](NC(=O)Nc3ccccc3)C(=O)N2[C@H]1C(=O)[O-] ZINC000028249447 212611148 /nfs/dbraw/zinc/61/11/48/212611148.db2.gz LSCPNHFIESJHDY-JFGNBEQYSA-N -1 0 335.385 1.324 40 0 EDABRM CCS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@@]1(COC)C(=O)[O-] ZINC000218447480 241323565 /nfs/dbraw/zinc/32/35/65/241323565.db2.gz LTQODGRBUJRCGA-SGMGOOAPSA-N -1 0 332.805 1.958 40 0 EDABRM COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(C(=O)[O-])cc2)C1=O ZINC000409065060 291725189 /nfs/dbraw/zinc/72/51/89/291725189.db2.gz FXUOJRBERTXCNI-LBTPYSACSA-N -1 0 335.337 1.983 40 0 EDABRM COc1ccc2c(c1)O[C@@]1(CC2=O)CCC(=O)N([C@H](C)C(=O)[O-])CC1 ZINC000072328076 295268997 /nfs/dbraw/zinc/26/89/97/295268997.db2.gz LRKYFZDNGAIXMR-ZMZPIMSZSA-N -1 0 347.367 1.885 40 0 EDABRM Cc1cc(Nc2cnccn2)nc([C@H]2CCCCN2CC(=O)[O-])n1 ZINC000072384664 301365815 /nfs/dbraw/zinc/36/58/15/301365815.db2.gz WHDCPXDEZFNXSK-GFCCVEGCSA-N -1 0 328.376 1.930 40 0 EDABRM CC(C)Cn1cnc(S(=O)(=O)N[C@H](C(=O)[O-])c2cccs2)c1 ZINC000547868853 306114054 /nfs/dbraw/zinc/11/40/54/306114054.db2.gz RZLAWENTYLMAOP-LBPRGKRZSA-N -1 0 343.430 1.705 40 0 EDABRM CC(C)(C)NC(=O)CC[C@H](CC(=O)NC(C)(C)C)S(=O)(=O)[O-] ZINC000001673761 440850246 /nfs/dbraw/zinc/85/02/46/440850246.db2.gz RZJMMVRQQVSNLQ-SNVBAGLBSA-N -1 0 336.454 1.243 40 0 EDABRM O=C([O-])[C@H]1[C@@H](C(=O)N2CCN(c3ccccc3F)CC2)[C@H]2CC[C@@H]1O2 ZINC000015746613 441209328 /nfs/dbraw/zinc/20/93/28/441209328.db2.gz YIHVHEGAAFLWJZ-FXUDXRNXSA-N -1 0 348.374 1.353 40 0 EDABRM C[C@H]1CN(S(=O)(=O)c2cccc(C3(C(=O)[O-])CC3)c2)C[C@H](C)O1 ZINC000096515625 442145380 /nfs/dbraw/zinc/14/53/80/442145380.db2.gz OBGOOBXVPNNYNW-RYUDHWBXSA-N -1 0 339.413 1.601 40 0 EDABRM Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccccc3)[C@]2(CO)C(=O)[O-])cc1 ZINC000252514448 443039463 /nfs/dbraw/zinc/03/94/63/443039463.db2.gz CMBXNNHKDHTMJE-NUJGCVRESA-N -1 0 346.404 1.998 40 0 EDABRM Cc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccccc3)[C@@]2(CO)C(=O)[O-])cc1 ZINC000218399850 443058044 /nfs/dbraw/zinc/05/80/44/443058044.db2.gz NMHKLPFJRRCWTJ-RYRKJORJSA-N -1 0 346.404 1.998 40 0 EDABRM CS(=O)(=O)N1CCC[C@H]1c1nccnc1-c1ccc(C(=O)[O-])cc1 ZINC000257248228 443125319 /nfs/dbraw/zinc/12/53/19/443125319.db2.gz JCSVRHCSVUPJAQ-ZDUSSCGKSA-N -1 0 347.396 1.938 40 0 EDABRM Cc1ccccc1CNc1cc(-c2ccncc2)nc(NCC(=O)[O-])n1 ZINC000329013075 444444615 /nfs/dbraw/zinc/44/46/15/444444615.db2.gz MNTPNGLJKTVICQ-UHFFFAOYSA-N -1 0 349.394 1.799 40 0 EDABRM CC[C@H](C)NS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCCOC ZINC000217428735 536171125 /nfs/dbraw/zinc/17/11/25/536171125.db2.gz QYNHEBGKCMBDEJ-NSHDSACASA-N -1 0 344.433 1.910 40 0 EDABRM COc1ccc(N2C(=O)[C@H]3C(C(=O)c4ccco4)=NOC3=C2[O-])cc1 ZINC000100355159 219097866 /nfs/dbraw/zinc/09/78/66/219097866.db2.gz KSPXJRDIKWFAOB-WFASDCNBSA-N -1 0 340.291 1.415 40 0 EDABRM COc1ccc(CN2C[C@]34C=C[C@H](O3)[C@H](C(=O)[O-])[C@@H]4C2=O)c(OC)c1 ZINC000004342870 210175317 /nfs/dbraw/zinc/17/53/17/210175317.db2.gz WNWZAJDOAPWELA-FRQROOTJSA-N -1 0 345.351 1.070 40 0 EDABRM O=C([O-])CCCCCNC(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000003882134 304047068 /nfs/dbraw/zinc/04/70/68/304047068.db2.gz NARDOPZUVMARJH-UONOGXRCSA-N -1 0 347.415 1.622 40 0 EDABRM COCC(=O)N1CCC[C@H]1c1cc([N-]c2nnc(C)s2)nc(C)n1 ZINC000072360297 216165427 /nfs/dbraw/zinc/16/54/27/216165427.db2.gz XHRIXCGXDSREKT-LBPRGKRZSA-N -1 0 348.432 1.998 40 0 EDABRM Cc1nc(CCC(=O)[O-])cc(C2CCN(c3cnccn3)CC2)n1 ZINC000072367032 216173088 /nfs/dbraw/zinc/17/30/88/216173088.db2.gz JNCLZJKOOJDAPF-UHFFFAOYSA-N -1 0 327.388 1.976 40 0 EDABRM CC[C@H](C)Nc1ccc(S(=O)(=O)N[C@@H](C)COC)cc1C(=O)[O-] ZINC000217663091 241268556 /nfs/dbraw/zinc/26/85/56/241268556.db2.gz LZJNNPABPAVNCD-QWRGUYRKSA-N -1 0 344.433 1.908 40 0 EDABRM O=C([O-])[C@@H]1CS[C@@H](Cc2ccc(Br)cc2)C(=O)N1 ZINC000062712058 304137626 /nfs/dbraw/zinc/13/76/26/304137626.db2.gz BQFYRTNWDVLDCU-UWVGGRQHSA-N -1 0 330.203 1.676 40 0 EDABRM O=C([O-])c1ccccc1-c1cnc(Cn2c(=O)[nH]cc(F)c2=O)s1 ZINC000257206424 244136681 /nfs/dbraw/zinc/13/66/81/244136681.db2.gz BDIVWCARCIUWBY-UHFFFAOYSA-N -1 0 347.327 1.958 40 0 EDABRM CC[C@@H](C)Oc1ccc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1OC ZINC000408588526 250304796 /nfs/dbraw/zinc/30/47/96/250304796.db2.gz BSMXMIRCCSAPHS-CEXMDJMXSA-N -1 0 348.355 1.850 40 0 EDABRM CC[C@H](C)Oc1ccc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1OC ZINC000408588529 250304964 /nfs/dbraw/zinc/30/49/64/250304964.db2.gz BSMXMIRCCSAPHS-QVIVLVACSA-N -1 0 348.355 1.850 40 0 EDABRM COc1ccc(NC(=O)C[C@@H](NCc2ccco2)C(=O)[O-])c(OC)c1 ZINC000000195711 440805158 /nfs/dbraw/zinc/80/51/58/440805158.db2.gz RZNDDMMGHVEEPI-CQSZACIVSA-N -1 0 348.355 1.868 40 0 EDABRM C[C@@H](C(=O)[O-])N1CC[C@@]2(CCC1=O)CNC(=O)c1ccccc1O2 ZINC000019080802 441253996 /nfs/dbraw/zinc/25/39/96/441253996.db2.gz KEBNDKCJMGAHFD-GTNSWQLSSA-N -1 0 332.356 1.033 40 0 EDABRM O=C([O-])[C@@H]1CS[C@@H](Cc2ccc(OC(F)(F)F)cc2)C(=O)N1 ZINC000062712266 441307708 /nfs/dbraw/zinc/30/77/08/441307708.db2.gz XXSLJOJLGNERDO-UWVGGRQHSA-N -1 0 335.303 1.813 40 0 EDABRM COc1ccccc1OCc1ncc(C(=O)[O-])c(N2CCOCC2)n1 ZINC000049469380 441358926 /nfs/dbraw/zinc/35/89/26/441358926.db2.gz RWFCHJWRMHMRSM-UHFFFAOYSA-N -1 0 345.355 1.599 40 0 EDABRM CC(=O)N1CCN(Cc2cnn(-c3ccccc3C(=O)[O-])c2)CC1 ZINC000257334195 443151982 /nfs/dbraw/zinc/15/19/82/443151982.db2.gz YEZBSXBPOFNSHS-UHFFFAOYSA-N -1 0 328.372 1.235 40 0 EDABRM CCN1C(=O)C(=Cc2ccc(OCC(=O)[O-])c(OC)c2)NC1=S ZINC000409007114 447681848 /nfs/dbraw/zinc/68/18/48/447681848.db2.gz NWAAEGBETZMXPY-POHAHGRESA-N -1 0 336.369 1.236 40 0 EDABRM CO[C@@]1(COc2ccccc2)COCCN(C(=O)CCC(=O)[O-])C1 ZINC000585269415 448716981 /nfs/dbraw/zinc/71/69/81/448716981.db2.gz SQFUHPCHWZJRES-QGZVFWFLSA-N -1 0 337.372 1.174 40 0 EDABRM Cn1cnc(CN2CC[C@@H](Oc3cccnc3)[C@H](CC(=O)[O-])C2)c1 ZINC000585286924 448732543 /nfs/dbraw/zinc/73/25/43/448732543.db2.gz XUDBTRVKQYTSJJ-CZUORRHYSA-N -1 0 330.388 1.559 40 0 EDABRM Cn1ncc([N-]S(=O)(=O)c2cccc3c2OCCC3)c1C(=O)[O-] ZINC000650193232 452590796 /nfs/dbraw/zinc/59/07/96/452590796.db2.gz HYKTWZHKNRCMPG-UHFFFAOYSA-N -1 0 337.357 1.244 40 0 EDABRM CCNc1ccc(S(=O)(=O)NCCCOC(C)C)cc1C(=O)[O-] ZINC000217706301 535525375 /nfs/dbraw/zinc/52/53/75/535525375.db2.gz DLOFFCCPZLCGRE-UHFFFAOYSA-N -1 0 344.433 1.910 40 0 EDABRM Cc1ccc(CN(Cc2ncc(C(=O)[O-])cn2)S(C)(=O)=O)cc1 ZINC000049468364 214009751 /nfs/dbraw/zinc/00/97/51/214009751.db2.gz TWOJZWOVDPHMAK-UHFFFAOYSA-N -1 0 335.385 1.445 40 0 EDABRM O=C(Cn1cnc2ccccc2c1=O)NC[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000101899524 219171116 /nfs/dbraw/zinc/17/11/16/219171116.db2.gz KXZMUGJIZJBVQJ-BETUJISGSA-N -1 0 343.383 1.404 40 0 EDABRM CC(C)CNc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCCO ZINC000217460498 535170853 /nfs/dbraw/zinc/17/08/53/535170853.db2.gz YQNQRGHYLVIXDM-UHFFFAOYSA-N -1 0 330.406 1.113 40 0 EDABRM Cc1nn(C)cc1CN1CCN(C(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])CC1 ZINC000036611009 213100937 /nfs/dbraw/zinc/10/09/37/213100937.db2.gz FFGWFCFJTNACMP-HZPDHXFCSA-N -1 0 346.431 1.040 40 0 EDABRM COCC(=O)N1CCC[C@@H]1c1cc([N-]c2nnc(C)s2)nc(C)n1 ZINC000072360298 216166473 /nfs/dbraw/zinc/16/64/73/216166473.db2.gz XHRIXCGXDSREKT-GFCCVEGCSA-N -1 0 348.432 1.998 40 0 EDABRM COC[C@H](C)NS(=O)(=O)c1ccc(NC(C)(C)C)c(C(=O)[O-])c1 ZINC000217663455 241268001 /nfs/dbraw/zinc/26/80/01/241268001.db2.gz MBFQHISHXGMAQU-JTQLQIEISA-N -1 0 344.433 1.908 40 0 EDABRM Cc1ccc(NC(=O)C[C@H]2SC[C@H](C(=O)[O-])NC2=O)cc1Cl ZINC000020635159 212158056 /nfs/dbraw/zinc/15/80/56/212158056.db2.gz LBCKTRXINOULKV-GHMZBOCLSA-N -1 0 342.804 1.662 40 0 EDABRM Nc1cc(S(=O)(=O)[O-])ccc1OS(=O)(=O)c1ccccc1 ZINC000255187675 244046062 /nfs/dbraw/zinc/04/60/62/244046062.db2.gz GBSDCKUULZNBPN-UHFFFAOYSA-N -1 0 329.355 1.283 40 0 EDABRM COc1ccc(C2=NN(C=C3SC(=O)NC3=O)[C@@H](C(=O)[O-])C2)cc1 ZINC000256028083 244067032 /nfs/dbraw/zinc/06/70/32/244067032.db2.gz RRZYFODODQGLHX-HBZGRHIISA-N -1 0 347.352 1.383 40 0 EDABRM COc1ccc(CCNC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3CC[C@@H]2O3)cc1OC ZINC000017072530 211954565 /nfs/dbraw/zinc/95/45/65/211954565.db2.gz PSAOHKALWYJJHB-XRGAULLZSA-N -1 0 349.383 1.241 40 0 EDABRM CC(C)Oc1ccc(S(=O)(=O)N[C@@H]2C=C[C@H](C(=O)[O-])C2)cc1 ZINC000275032779 268269157 /nfs/dbraw/zinc/26/91/57/268269157.db2.gz QEEMMVHYEQAVKR-NWDGAFQWSA-N -1 0 325.386 1.781 40 0 EDABRM Cc1cc(=O)n2[n-]c([C@H]3CCCCN3C(=O)[C@@H]3CCCO3)cc2n1 ZINC000012161033 301371385 /nfs/dbraw/zinc/37/13/85/301371385.db2.gz LZYCXHCCRGGHIB-KGLIPLIRSA-N -1 0 330.388 1.976 40 0 EDABRM CCC[C@H]([NH2+][C@H](C)C(=O)N1[C@@H](C(=O)[O-])C[C@H]2CCCC[C@H]21)C(=O)[O-] ZINC000006779180 441013460 /nfs/dbraw/zinc/01/34/60/441013460.db2.gz ODAIHABQVKJNIY-RKQHYHRCSA-N -1 0 340.420 1.462 40 0 EDABRM C[C@@H](NC(=O)c1cccs1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000005920467 440975005 /nfs/dbraw/zinc/97/50/05/440975005.db2.gz VBTWNIRYJQZFTR-YPMHNXCESA-N -1 0 346.408 1.679 40 0 EDABRM COC(=O)CSc1nn2c([n-]1)nc(-c1ccccc1OC)cc2=O ZINC000010338659 441113295 /nfs/dbraw/zinc/11/32/95/441113295.db2.gz MQILWKRFJHQCMT-UHFFFAOYSA-N -1 0 346.368 1.358 40 0 EDABRM Cc1nc(CN2C[C@@H](O)[C@H](Oc3cccc(C(=O)[O-])c3)C2)cs1 ZINC000257315493 443144085 /nfs/dbraw/zinc/14/40/85/443144085.db2.gz VBQXWPVMPDGEDK-HUUCEWRRSA-N -1 0 334.397 1.774 40 0 EDABRM O=C([O-])[C@H]1[C@@H](C(=O)Nc2ccc(OC(F)F)cc2)[C@H]2C=C[C@@H]1O2 ZINC000225633359 443116960 /nfs/dbraw/zinc/11/69/60/443116960.db2.gz NYHRDAWQJHASMR-NOOOWODRSA-N -1 0 325.267 1.881 40 0 EDABRM O=C([O-])CNc1nc(Nc2cccc(O)c2)cc(-c2ccncc2)n1 ZINC000329008546 444443025 /nfs/dbraw/zinc/44/30/25/444443025.db2.gz LSXZDYYYDHOXFT-UHFFFAOYSA-N -1 0 337.339 1.328 40 0 EDABRM CO[C@@H](Nn1c(SC)nnc(C2CCCCC2)c1=O)C(=O)[O-] ZINC000255186932 536526838 /nfs/dbraw/zinc/52/68/38/536526838.db2.gz ACSKBUHBQFRMTI-SNVBAGLBSA-N -1 0 328.394 1.009 40 0 EDABRM O=C([O-])CN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000224818153 578652190 /nfs/dbraw/zinc/65/21/90/578652190.db2.gz YHQBVGAVQVHKPP-UHFFFAOYSA-N -1 0 349.364 1.738 40 0 EDABRM CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)[O-])cc2)C1 ZINC000004137150 210129782 /nfs/dbraw/zinc/12/97/82/210129782.db2.gz KCUTXXYCHGIZOJ-GFCCVEGCSA-N -1 0 341.385 1.349 40 0 EDABRM CCOC(=O)N[C@@H]1CC[C@H]2[C@@H](C(=O)[O-])[C@@H]3[C@@H](C)OC(=O)[C@H]3C[C@H]2C1 ZINC000504000836 540051547 /nfs/dbraw/zinc/05/15/47/540051547.db2.gz IYJNBOZDJDFHBC-IORQEQIJSA-N -1 0 339.388 1.800 40 0 EDABRM CNc1ccc(S(=O)(=O)NCCc2ccccc2)cc1C(=O)[O-] ZINC000217704987 241271405 /nfs/dbraw/zinc/27/14/05/241271405.db2.gz JGPLEKNERSOQEB-UHFFFAOYSA-N -1 0 334.397 1.948 40 0 EDABRM CS(=O)(=O)Nc1ccc(Cc2noc(CCC(=O)[O-])n2)cc1 ZINC000078400897 217047820 /nfs/dbraw/zinc/04/78/20/217047820.db2.gz LPMNTVKAYLIRTF-UHFFFAOYSA-N -1 0 325.346 1.049 40 0 EDABRM CCOc1cc(C=C(C(=O)OC)C(=O)OC)ccc1OCC(=O)[O-] ZINC000409049692 250309062 /nfs/dbraw/zinc/30/90/62/250309062.db2.gz XTNBMVBTMUZRLZ-UHFFFAOYSA-N -1 0 338.312 1.278 40 0 EDABRM O=C([O-])C1CCN(c2nccn(Cc3cccc(F)c3)c2=O)CC1 ZINC000096530517 218882624 /nfs/dbraw/zinc/88/26/24/218882624.db2.gz OGZWYAXBCLPTEN-UHFFFAOYSA-N -1 0 331.347 1.732 40 0 EDABRM CC1(C)S[C@@H]2[C@H](NC(=O)NC3CCCCC3)C(=O)N2[C@@H]1C(=O)[O-] ZINC000005415773 281434129 /nfs/dbraw/zinc/43/41/29/281434129.db2.gz YGYNBLXWUDRFHI-CKYFFXLPSA-N -1 0 341.433 1.134 40 0 EDABRM CC1(C)S[C@@H]2[C@H](NC(=O)NC3CCCCC3)C(=O)N2[C@H]1C(=O)[O-] ZINC000005415549 440954110 /nfs/dbraw/zinc/95/41/10/440954110.db2.gz YGYNBLXWUDRFHI-JFGNBEQYSA-N -1 0 341.433 1.134 40 0 EDABRM O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000004619710 440922749 /nfs/dbraw/zinc/92/27/49/440922749.db2.gz QREBJGMDUBRIBD-OQUILHJVSA-N -1 0 344.386 1.997 40 0 EDABRM CCC[C@H]([NH2+][C@@H](C)C(=O)N1[C@@H](C(=O)[O-])C[C@H]2CCCC[C@H]21)C(=O)[O-] ZINC000006779179 441013826 /nfs/dbraw/zinc/01/38/26/441013826.db2.gz ODAIHABQVKJNIY-MEBFFEOJSA-N -1 0 340.420 1.462 40 0 EDABRM C[C@H](C(=O)[O-])n1ccc2cc(C=C3C(=O)NC(=S)NC3=O)ccc21 ZINC000006958102 441026805 /nfs/dbraw/zinc/02/68/05/441026805.db2.gz VSLPMMWKJOZTRF-MRVPVSSYSA-N -1 0 343.364 1.201 40 0 EDABRM CSc1nn2c([n-]1)nc(CSc1nc(C)cc(C)n1)cc2=O ZINC000009935994 441108541 /nfs/dbraw/zinc/10/85/41/441108541.db2.gz ZRLWHGXCHDMTIH-UHFFFAOYSA-N -1 0 334.430 1.839 40 0 EDABRM CCOC(=O)C1=NN(c2ccc(OC)c(Cl)c2)[C@@H](C(=O)[O-])C1 ZINC000071979298 441202033 /nfs/dbraw/zinc/20/20/33/441202033.db2.gz OBHLMQYCKCTNAN-LLVKDONJSA-N -1 0 326.736 1.931 40 0 EDABRM O=C1[N-]C(=O)/C(=C\c2cc(Br)c(N3CCOCC3)o2)N1 ZINC000059249055 441226900 /nfs/dbraw/zinc/22/69/00/441226900.db2.gz UWDVOHSUNKNDKO-RMKNXTFCSA-N -1 0 342.149 1.059 40 0 EDABRM O=C([O-])c1ccccc1NCN1C(=O)c2ccccc2S1(=O)=O ZINC000027024002 441392671 /nfs/dbraw/zinc/39/26/71/441392671.db2.gz FTOYHKHIMHVTSU-UHFFFAOYSA-N -1 0 332.337 1.599 40 0 EDABRM CC(C)C(=O)Nc1nnc(S(=O)(=O)[N-][C@H]2C[C@H]3CC[C@@H]2C3)s1 ZINC000223571571 443091039 /nfs/dbraw/zinc/09/10/39/443091039.db2.gz ZMOJCXDXULTEBR-AEJSXWLSSA-N -1 0 344.462 1.600 40 0 EDABRM CC(C)(C)NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)[O-])c1 ZINC000217566120 534721928 /nfs/dbraw/zinc/72/19/28/534721928.db2.gz CPYZVQJQENPQRK-UHFFFAOYSA-N -1 0 342.417 1.298 40 0 EDABRM CCNS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCCOCC ZINC000217411075 535497647 /nfs/dbraw/zinc/49/76/47/535497647.db2.gz BBGHACKTDDRGKY-UHFFFAOYSA-N -1 0 330.406 1.522 40 0 EDABRM