smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1[nH]c(SCc2ccc(F)cc2)nnc1Cc1cccs1 ZINC000019897647 202024901 /nfs/dbraw/zinc/02/49/01/202024901.db2.gz ZMHAZKBFPFZHCY-UHFFFAOYSA-N 0 2 333.413 3.249 50 0 EGAALN COc1ccc(-c2noc(-c3c[nH]c4ccccc4c3=O)n2)cc1OC ZINC000020737348 202053326 /nfs/dbraw/zinc/05/33/26/202053326.db2.gz HBCSLXUMHDHDBB-UHFFFAOYSA-N 0 2 349.346 3.262 50 0 EGAALN CCOC(=O)COc1cc(O)cc2oc(-c3ccccc3)cc(=O)c12 ZINC000011865281 201363617 /nfs/dbraw/zinc/36/36/17/201363617.db2.gz BSMAKKRXFNXVNW-UHFFFAOYSA-N 0 2 340.331 3.108 50 0 biogenic EGAALN O=S(=O)(Nc1ccccc1CO)c1c(Cl)cccc1Cl ZINC000005582839 452887148 /nfs/dbraw/zinc/88/71/48/452887148.db2.gz KXJABKSZDWQWBO-UHFFFAOYSA-N 0 2 332.208 3.287 50 0 EGAALN Nc1nc(NCCc2ccccc2)nc(-c2cc(Cl)ccc2O)n1 ZINC000000347254 452568671 /nfs/dbraw/zinc/56/86/71/452568671.db2.gz NCPHBPHEMUDTST-UHFFFAOYSA-N 0 2 341.802 3.134 50 0 EGAALN C[C@@H](NC(=O)c1ccccc1C(=O)[O-])c1ccc(-n2cc[nH+]c2)cc1 ZINC000004945467 452828303 /nfs/dbraw/zinc/82/83/03/452828303.db2.gz SLZCTDVWWHNJOG-CYBMUJFWSA-N 0 2 335.363 3.062 50 0 EGAALN COc1ccc(C)cc1Nc1nnc(Cc2ccc(C)cc2)c(=O)[nH]1 ZINC000005154478 452839603 /nfs/dbraw/zinc/83/96/03/452839603.db2.gz SEMVCXAKSSTLFL-UHFFFAOYSA-N 0 2 336.395 3.125 50 0 EGAALN CC1=NN(c2nc(C)cc(C)n2)C(=O)[C@H]1Cc1ccc(Cl)cc1 ZINC000005354815 452863112 /nfs/dbraw/zinc/86/31/12/452863112.db2.gz ZLCWGJYYWJLEFT-HNNXBMFYSA-N 0 2 328.803 3.328 50 0 EGAALN COc1ccc(-c2c(O)c3c(OC)cc(OC)cc3oc2=O)cc1 ZINC000006411528 452942570 /nfs/dbraw/zinc/94/25/70/452942570.db2.gz KMPCCVCJEXOHPJ-UHFFFAOYSA-N 0 2 328.320 3.191 50 0 EGAALN COC(=O)c1sccc1S(=O)(=O)Nc1cccc(Cl)c1C ZINC000006916773 453007938 /nfs/dbraw/zinc/00/79/38/453007938.db2.gz DINPKOLCTLTMRQ-UHFFFAOYSA-N 0 2 345.829 3.297 50 0 EGAALN Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)Nc1ccccc1 ZINC000014254331 453526371 /nfs/dbraw/zinc/52/63/71/453526371.db2.gz UXVHKYFTEHXIHH-UHFFFAOYSA-N 0 2 327.409 3.290 50 0 EGAALN Nc1ccccc1-c1nnc(SCc2ccccc2F)[nH]c1=O ZINC000018164940 453646003 /nfs/dbraw/zinc/64/60/03/453646003.db2.gz OKYVDYUJALFLCP-UHFFFAOYSA-N 0 2 328.372 3.258 50 0 EGAALN O=C([O-])c1ccc(-c2[nH+]ccn2CCCn2nccc2C2CC2)cc1 ZINC000082096265 453923248 /nfs/dbraw/zinc/92/32/48/453923248.db2.gz TWANEOLGNDSLPT-UHFFFAOYSA-N 0 2 336.395 3.413 50 0 EGAALN Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1[C@H]1OC(=O)c2ccccc21 ZINC000100287277 454464951 /nfs/dbraw/zinc/46/49/51/454464951.db2.gz JRMYHMGBFVARON-INIZCTEOSA-N 0 2 346.346 3.022 50 0 EGAALN CC(C)n1cc[nH+]c1C1CC[NH+](CCC(=O)Nc2nccs2)CC1 ZINC000252509583 455816963 /nfs/dbraw/zinc/81/69/63/455816963.db2.gz YQUFTVYYHTZASW-UHFFFAOYSA-N 0 2 347.488 3.129 50 0 EGAALN CC(C)CCC(=O)N(Cc1ccco1)c1nc2[nH]cnc(=O)c2s1 ZINC000585145924 459829748 /nfs/dbraw/zinc/82/97/48/459829748.db2.gz FVJBBALSBLDCKP-UHFFFAOYSA-N 0 2 346.412 3.354 50 0 EGAALN Cc1cccc(NC(=O)c2c(O)c3cccc4c3n(c2=O)[C@H](C)C4)c1 ZINC000299738286 201354713 /nfs/dbraw/zinc/35/47/13/201354713.db2.gz QYFTZVPYUNAXEP-GFCCVEGCSA-N 0 2 334.375 3.385 50 0 EGAALN COc1cc(O)ccc1-c1[nH+]ccn1[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000071614927 203101385 /nfs/dbraw/zinc/10/13/85/203101385.db2.gz VILBLFVGTRWIOV-INIZCTEOSA-N 0 2 338.363 3.133 50 0 EGAALN CCCCNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000010055019 453272490 /nfs/dbraw/zinc/27/24/90/453272490.db2.gz OUTNWLNPZMSZLC-UHFFFAOYSA-N 0 2 338.454 3.079 50 0 EGAALN CCOc1ccccc1NS(=O)(=O)c1cc(F)ccc1OC ZINC000010301996 453283371 /nfs/dbraw/zinc/28/33/71/453283371.db2.gz DKSQLBPUWZUZGC-UHFFFAOYSA-N 0 2 325.361 3.034 50 0 EGAALN COc1ccc(C(=O)c2c[nH]c3ccc(F)cc3c2=O)cc1OC ZINC000067340994 453923166 /nfs/dbraw/zinc/92/31/66/453923166.db2.gz MWOYULRCJFHKJV-UHFFFAOYSA-N 0 2 327.311 3.328 50 0 EGAALN O=C(CCc1cc(=O)[nH]o1)N1CCCC[C@H]1CCc1ccc(O)cc1 ZINC000055153456 453965928 /nfs/dbraw/zinc/96/59/28/453965928.db2.gz XRVLUGZCOIEJBX-HNNXBMFYSA-N 0 2 344.411 3.032 50 0 EGAALN CCCn1c2ccccc2c(O)c(C(=O)Nc2ncccc2C)c1=O ZINC000100504425 454466161 /nfs/dbraw/zinc/46/61/61/454466161.db2.gz PTXGZMOYXGGLBS-UHFFFAOYSA-N 0 2 337.379 3.073 50 0 EGAALN Cc1ccc(S(=O)(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1 ZINC000004317870 292186940 /nfs/dbraw/zinc/18/69/40/292186940.db2.gz YVRSQAGRUUKBLR-UHFFFAOYSA-N 0 2 335.331 3.360 50 0 EGAALN CC(=O)Nc1ccc(-c2[nH+]ccn2C[C@H]2CC[C@H](C(=O)[O-])CC2)cc1 ZINC000244858650 455276919 /nfs/dbraw/zinc/27/69/19/455276919.db2.gz VPKSCWIWUVCOHK-KOMQPUFPSA-N 0 2 341.411 3.400 50 0 EGAALN O=C([O-])[C@H]1CS[C@@H](c2ccc(OCc3cccc(F)c3)cc2)[NH2+]1 ZINC000000031826 452492237 /nfs/dbraw/zinc/49/22/37/452492237.db2.gz HSDWOBKUUZLTNK-CVEARBPZSA-N 0 2 333.384 3.193 50 0 EGAALN CN(C)c1cccc2c1cccc2S(=O)(=O)Nc1ccccn1 ZINC000000226319 452541495 /nfs/dbraw/zinc/54/14/95/452541495.db2.gz QTTGUFALNOXXDZ-UHFFFAOYSA-N 0 2 327.409 3.102 50 0 EGAALN COc1ccccc1NS(=O)(=O)c1cc(Cl)ccc1OC ZINC000000367653 452572558 /nfs/dbraw/zinc/57/25/58/452572558.db2.gz APQAZYHTLRCCQQ-UHFFFAOYSA-N 0 2 327.789 3.158 50 0 EGAALN Cc1ccc(C)c(NC(=O)c2c(O)n3c4c(cccc4c2=O)CC3)c1 ZINC000001305980 452653881 /nfs/dbraw/zinc/65/38/81/452653881.db2.gz ZRJQHVSTSDPVHL-UHFFFAOYSA-N 0 2 334.375 3.132 50 0 EGAALN COc1ccc(OC)c(NC(=O)NC(=N)C(Cl)(Cl)Cl)c1 ZINC000003086200 452742932 /nfs/dbraw/zinc/74/29/32/452742932.db2.gz ARLSGUXXTFMISF-UHFFFAOYSA-N 0 2 340.594 3.173 50 0 EGAALN O=S(=O)(NC(=S)Nc1ccccc1)c1ccc(Cl)s1 ZINC000003163331 452746313 /nfs/dbraw/zinc/74/63/13/452746313.db2.gz HSYSZVFCPVYATG-UHFFFAOYSA-N 0 2 332.859 3.077 50 0 EGAALN O=c1c2c(nc3c(-c4cccc(Br)c4)c[nH]n31)CCCC2 ZINC000004282403 452800238 /nfs/dbraw/zinc/80/02/38/452800238.db2.gz OAWPWRODUPICPE-UHFFFAOYSA-N 0 2 344.212 3.331 50 0 EGAALN CCc1cc(S(=O)(=O)Nc2ccc(Cl)cn2)ccc1OC ZINC000004411705 452801516 /nfs/dbraw/zinc/80/15/16/452801516.db2.gz RAMUAMFRCMAPOK-UHFFFAOYSA-N 0 2 326.805 3.107 50 0 EGAALN CCOC(=O)c1ccc(-c2coc3cc(O)c(CC)cc3c2=O)o1 ZINC000006080978 452919052 /nfs/dbraw/zinc/91/90/52/452919052.db2.gz XHXVBQYZZURGOF-UHFFFAOYSA-N 0 2 328.320 3.498 50 0 biogenic EGAALN Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)Nc1cccnc1 ZINC000006719074 452976474 /nfs/dbraw/zinc/97/64/74/452976474.db2.gz BFDFTCRLNUNMJN-UHFFFAOYSA-N 0 2 344.754 3.037 50 0 EGAALN O=C([O-])c1cccc(N2CCC(Oc3ccc(Cl)cc3)CC2)[nH+]1 ZINC000095524785 454227996 /nfs/dbraw/zinc/22/79/96/454227996.db2.gz BOTOLFVQYBECNU-UHFFFAOYSA-N 0 2 332.787 3.481 50 0 EGAALN COc1cccc(OC[C@@H]2CCCN(c3cccc(C(=O)[O-])[nH+]3)C2)c1 ZINC000095521568 454228076 /nfs/dbraw/zinc/22/80/76/454228076.db2.gz ADPSWGCDSWRJFD-CQSZACIVSA-N 0 2 342.395 3.084 50 0 EGAALN Nc1cc(Br)c(Br)c(O)c1Br ZINC000096319124 454319487 /nfs/dbraw/zinc/31/94/87/454319487.db2.gz RNVOFJYKEQCHPV-UHFFFAOYSA-N 0 2 345.816 3.262 50 0 EGAALN Nc1nc(NCc2ccccc2)nc(-c2cc(Cl)ccc2O)n1 ZINC000000347221 206234000 /nfs/dbraw/zinc/23/40/00/206234000.db2.gz VVZYFNDGIIDBNT-UHFFFAOYSA-N 0 2 327.775 3.092 50 0 EGAALN COc1cc(-n2c(C)[nH+]c3cc(C(=O)[O-])ccc32)cc(OC)c1OC ZINC000000266878 452550160 /nfs/dbraw/zinc/55/01/60/452550160.db2.gz RBZOCMDZFLQPML-UHFFFAOYSA-N 0 2 342.351 3.058 50 0 EGAALN CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000000470103 452602885 /nfs/dbraw/zinc/60/28/85/452602885.db2.gz CGUYJWPUWLHQNB-UHFFFAOYSA-N 0 2 330.818 3.161 50 0 EGAALN CCOC(=O)C1C(=O)C(=O)N(c2ccccc2)[C@H]1c1ccc(F)cc1 ZINC000005905278 452909746 /nfs/dbraw/zinc/90/97/46/452909746.db2.gz PGPFPWDCRONTNN-INIZCTEOSA-N 0 2 341.338 3.289 50 0 EGAALN CC(C)OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000006706546 452973207 /nfs/dbraw/zinc/97/32/07/452973207.db2.gz COHSKHGJNYOJQA-UHFFFAOYSA-N 0 2 325.411 3.114 50 0 EGAALN CC(C)(C)OC(=O)N1CCc2c(nc3cc(C(C)(C)C)[nH]n3c2=O)C1 ZINC000100003374 454463833 /nfs/dbraw/zinc/46/38/33/454463833.db2.gz OCWSIZXOJDCFJB-UHFFFAOYSA-N 0 2 346.431 3.026 50 0 EGAALN Cc1ccc(NC(=O)c2c(O)c3cccc4c3n(c2=O)CCC4)cc1 ZINC000100298331 454464994 /nfs/dbraw/zinc/46/49/94/454464994.db2.gz IBUGSGHGDMYCJY-UHFFFAOYSA-N 0 2 334.375 3.214 50 0 EGAALN COc1cc(Nc2cc(C(=O)[O-])[nH+]c3ccc(C)cc23)cc(OC)c1 ZINC000021657768 202068099 /nfs/dbraw/zinc/06/80/99/202068099.db2.gz RWCBCKADFWJGGW-UHFFFAOYSA-N 0 2 338.363 3.424 50 0 EGAALN O=S1(=O)NC(SCc2ccc(F)cc2)=Nc2ccc(F)cc21 ZINC000012361106 207122415 /nfs/dbraw/zinc/12/24/15/207122415.db2.gz MLCKKELAVVIYEU-UHFFFAOYSA-N 0 2 340.376 3.368 50 0 EGAALN COc1cc(Cl)c(S(=O)(=O)Nc2ccccn2)cc1Cl ZINC000000310610 452560603 /nfs/dbraw/zinc/56/06/03/452560603.db2.gz BNWQKWZQIFACEO-UHFFFAOYSA-N 0 2 333.196 3.198 50 0 EGAALN O=c1[nH]c(Nc2ccc(F)c(Cl)c2)nnc1Cc1ccc(F)cc1 ZINC000005154490 452839959 /nfs/dbraw/zinc/83/99/59/452839959.db2.gz HBPPVLFVNQAFCS-UHFFFAOYSA-N 0 2 348.740 3.431 50 0 EGAALN O=C1CCCCN1c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000005329780 452861263 /nfs/dbraw/zinc/86/12/63/452861263.db2.gz UCJGEHDZSOJOPP-UHFFFAOYSA-N 0 2 336.438 3.066 50 0 EGAALN C[C@@H]1CCc2c(sc3[nH]c(=S)n(Cc4cnn(C)c4)c(=O)c23)C1 ZINC000017072165 453629283 /nfs/dbraw/zinc/62/92/83/453629283.db2.gz WQZZAZHKRIPLJD-SECBINFHSA-N 0 2 346.481 3.027 50 0 EGAALN O=S(=O)([N-]c1cccc(-c2c[nH+]c3n2CCC3)c1)c1cccs1 ZINC000085471580 454030593 /nfs/dbraw/zinc/03/05/93/454030593.db2.gz GESIIEBKIIEYKP-UHFFFAOYSA-N 0 2 345.449 3.359 50 0 EGAALN CCC[C@]1(C(=O)[O-])CN(c2cc(C)c3cc(C)ccc3[nH+]2)CC[C@@H]1O ZINC001772707532 1441417122 /nfs/dbraw/zinc/41/71/22/1441417122.db2.gz URSNNEOXHQSTAR-PXNSSMCTSA-N 0 2 342.439 3.294 50 0 EGAALN CCc1ccc(OC)c(S(=O)(=O)Nc2cc(Cl)ccc2O)c1 ZINC000035592611 202307024 /nfs/dbraw/zinc/30/70/24/202307024.db2.gz SFHMAGLZJKFCKR-UHFFFAOYSA-N 0 2 341.816 3.417 50 0 EGAALN Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br ZINC000072414555 203218294 /nfs/dbraw/zinc/21/82/94/203218294.db2.gz FGGRQNPVXIPHBO-UHFFFAOYSA-N 0 2 347.259 3.323 50 0 EGAALN CC[NH+](CC)c1ccc(Nc2nnc(-c3ccccc3)c(=O)[n-]2)cc1 ZINC000011905817 207018878 /nfs/dbraw/zinc/01/88/78/207018878.db2.gz QXYXUXWKBAGJLA-UHFFFAOYSA-N 0 2 335.411 3.422 50 0 EGAALN COC(=O)c1sc(S(=O)(=O)Nc2ccc(F)cc2)cc1Cl ZINC000000118182 452511786 /nfs/dbraw/zinc/51/17/86/452511786.db2.gz FOOSOSNYXPOSGA-UHFFFAOYSA-N 0 2 349.792 3.128 50 0 EGAALN COc1ccc2nc(NS(=O)(=O)c3ccc(C)cc3)sc2c1 ZINC000000182454 452529559 /nfs/dbraw/zinc/52/95/59/452529559.db2.gz AWPRLACBCRHZCW-UHFFFAOYSA-N 0 2 334.422 3.414 50 0 EGAALN O=S(=O)(Nc1ccc(F)cc1)c1c(F)c(F)c(F)c(F)c1F ZINC000002849652 452730437 /nfs/dbraw/zinc/73/04/37/452730437.db2.gz HCMSAEFFLPZIPD-UHFFFAOYSA-N 0 2 341.232 3.322 50 0 EGAALN CCCCCCOc1ccc(NC(=O)C[C@@H]2SC(=N)NC2=O)cc1 ZINC000004181069 452795401 /nfs/dbraw/zinc/79/54/01/452795401.db2.gz TXAZBQICCTUJKZ-AWEZNQCLSA-N 0 2 349.456 3.141 50 0 EGAALN CCCCCCOc1ccc(NC(=O)CC2SC(=N)NC2=O)cc1 ZINC000004181069 452795409 /nfs/dbraw/zinc/79/54/09/452795409.db2.gz TXAZBQICCTUJKZ-AWEZNQCLSA-N 0 2 349.456 3.141 50 0 EGAALN CC[C@H](C)n1c(=O)c([C@@H]2OC(=O)c3ccccc32)c(O)[nH]c1=S ZINC000008972256 453237244 /nfs/dbraw/zinc/23/72/44/453237244.db2.gz MVQJPLCDDBTBNU-QPUJVOFHSA-N 0 2 332.381 3.255 50 0 EGAALN CC[C@H](C)n1c(O)c([C@@H]2OC(=O)c3ccccc32)c(=O)[nH]c1=S ZINC000008972256 453237252 /nfs/dbraw/zinc/23/72/52/453237252.db2.gz MVQJPLCDDBTBNU-QPUJVOFHSA-N 0 2 332.381 3.255 50 0 EGAALN Cc1cc(-c2ccc(S(=O)(=O)Nc3ccc(F)cc3)s2)n[nH]1 ZINC000009686437 453259523 /nfs/dbraw/zinc/25/95/23/453259523.db2.gz OAHUKEHNEQLIBF-UHFFFAOYSA-N 0 2 337.401 3.387 50 0 EGAALN Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)Nc1ccc(F)cc1 ZINC000014254360 453526290 /nfs/dbraw/zinc/52/62/90/453526290.db2.gz BVXUYTLUPJZDIY-UHFFFAOYSA-N 0 2 345.399 3.429 50 0 EGAALN CC1=NN(c2nc(C)cc(C)n2)C(=O)[C@H]1Cc1cccc(Cl)c1 ZINC000018155241 453644914 /nfs/dbraw/zinc/64/49/14/453644914.db2.gz XVEOYSIDSMOYHX-HNNXBMFYSA-N 0 2 328.803 3.328 50 0 EGAALN COc1cc2[nH]cc(C(=O)c3ccc(C)c(C)c3)c(=O)c2cc1OC ZINC000067340924 453922768 /nfs/dbraw/zinc/92/27/68/453922768.db2.gz GIERGRUJAQFOAX-UHFFFAOYSA-N 0 2 337.375 3.393 50 0 EGAALN O=C([O-])c1ccc(N2CCC[C@H](COc3ccc(F)cc3)C2)[nH+]c1 ZINC000095511325 454224986 /nfs/dbraw/zinc/22/49/86/454224986.db2.gz KHRZDFITBJOIDI-ZDUSSCGKSA-N 0 2 330.359 3.214 50 0 EGAALN CCCCOc1ccc(C)cc1S(=O)(=O)Nc1cc(C)ccn1 ZINC000096305740 454318260 /nfs/dbraw/zinc/31/82/60/454318260.db2.gz FTDYQOMNHQTNPR-UHFFFAOYSA-N 0 2 334.441 3.100 50 0 EGAALN O=C(NCc1ccccc1Cl)c1csc(Nc2ncccn2)n1 ZINC000049032165 454528950 /nfs/dbraw/zinc/52/89/50/454528950.db2.gz SGZKDTHJCOBCPT-UHFFFAOYSA-N 0 2 345.815 3.260 50 0 EGAALN CC(C)c1noc([C@@H](C)Nc2nnc(CSc3ccncc3)o2)n1 ZINC001772711189 1441417315 /nfs/dbraw/zinc/41/73/15/1441417315.db2.gz XTLHOWLQHCAMGJ-SNVBAGLBSA-N 0 2 346.416 3.436 50 0 EGAALN CC(C)(C)c1nnc(NS(=O)(=O)c2ccc(Cl)cc2)s1 ZINC000000380471 452576400 /nfs/dbraw/zinc/57/64/00/452576400.db2.gz HQLOBCHPCJOPHH-UHFFFAOYSA-N 0 2 331.850 3.290 50 0 EGAALN O=C([O-])c1cc([NH2+]Cc2ccccc2Cl)ccc1N1CCOCC1 ZINC000004705131 452815558 /nfs/dbraw/zinc/81/55/58/452815558.db2.gz QIEPONPDOLBLIU-UHFFFAOYSA-N 0 2 346.814 3.487 50 0 EGAALN Cc1ccccc1C[NH2+]c1ccc(N2CCOCC2)c(C(=O)[O-])c1 ZINC000004703569 452815591 /nfs/dbraw/zinc/81/55/91/452815591.db2.gz JRCIPRNCKIPVHH-UHFFFAOYSA-N 0 2 326.396 3.142 50 0 EGAALN Cc1[nH]n(-c2ccccc2)c(=O)c1-c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000100019267 454463826 /nfs/dbraw/zinc/46/38/26/454463826.db2.gz FORCWSNQDMPPOC-QZTJIDSGSA-N 0 2 346.390 3.064 50 0 EGAALN CCCc1nc(=NC[C@@H](c2ccc(Cl)cc2)n2cc[nH+]c2)s[n-]1 ZINC000585139191 459829190 /nfs/dbraw/zinc/82/91/90/459829190.db2.gz OVLRMUGXRSMJDO-AWEZNQCLSA-N 0 2 347.875 3.464 50 0 EGAALN Nc1ccc(Br)cc1-c1nnc(-c2ccccc2)c(=O)[nH]1 ZINC000071922015 203152169 /nfs/dbraw/zinc/15/21/69/203152169.db2.gz HZHYQSDWNBYORI-UHFFFAOYSA-N 0 2 343.184 3.256 50 0 EGAALN COc1ccc2nc(NS(=O)(=O)Cc3ccccc3)sc2c1 ZINC000000068407 452497577 /nfs/dbraw/zinc/49/75/77/452497577.db2.gz NMDLORKLDBJJBT-UHFFFAOYSA-N 0 2 334.422 3.247 50 0 EGAALN Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)CCC(=O)[O-])cc12 ZINC000000211818 452536635 /nfs/dbraw/zinc/53/66/35/452536635.db2.gz NMVIGYPBNGYGGC-UHFFFAOYSA-N 0 2 341.411 3.337 50 0 EGAALN CCC(CC)c1nnc(NS(=O)(=O)c2ccc(OC)cc2)s1 ZINC000005940205 452912917 /nfs/dbraw/zinc/91/29/17/452912917.db2.gz PGYDNNOJKJNSFD-UHFFFAOYSA-N 0 2 341.458 3.251 50 0 EGAALN COc1ccc(OC)c(S(=O)(=O)Nc2cccc3cccnc32)c1 ZINC000007709489 453107062 /nfs/dbraw/zinc/10/70/62/453107062.db2.gz KETQNWUXPITWTO-UHFFFAOYSA-N 0 2 344.392 3.053 50 0 EGAALN CC(C)c1nc(C[N@@H+]2CCC[C@H](c3ccc(C(=O)[O-])cc3)C2)no1 ZINC000095362740 454196875 /nfs/dbraw/zinc/19/68/75/454196875.db2.gz GMZUTNPTGAMDRJ-HNNXBMFYSA-N 0 2 329.400 3.271 50 0 EGAALN CC(C)c1nc(C[N@H+]2CCC[C@H](c3ccc(C(=O)[O-])cc3)C2)no1 ZINC000095362740 454196881 /nfs/dbraw/zinc/19/68/81/454196881.db2.gz GMZUTNPTGAMDRJ-HNNXBMFYSA-N 0 2 329.400 3.271 50 0 EGAALN O=C(c1ccccc1)c1ccc2c(c1O)[C@@H](c1cccnc1)CC(=O)O2 ZINC000253411580 455840706 /nfs/dbraw/zinc/84/07/06/455840706.db2.gz OUOBDXQXYLDDPF-MRXNPFEDSA-N 0 2 345.354 3.459 50 0 biogenic EGAALN CC(C)(C)Cc1nnc(NS(=O)(=O)Cc2ccccc2)s1 ZINC000000249639 209504152 /nfs/dbraw/zinc/50/41/52/209504152.db2.gz VWXCQVPVSJAFRD-UHFFFAOYSA-N 0 2 325.459 3.069 50 0 EGAALN O=C([O-])[C@H]1c2[nH]c[nH+]c2CCN1Cc1ccc(-c2ccccc2)s1 ZINC000072440578 216234894 /nfs/dbraw/zinc/23/48/94/216234894.db2.gz UYBSMCNLSMFSQS-QGZVFWFLSA-N 0 2 339.420 3.322 50 0 EGAALN COc1cccc(-c2noc(-c3c[nH]c4ccccc4c3=O)n2)c1OC ZINC000020736041 212166999 /nfs/dbraw/zinc/16/69/99/212166999.db2.gz XHKGJXHIEWXQNQ-UHFFFAOYSA-N 0 2 349.346 3.262 50 0 EGAALN COc1ccc2[nH]cc(CCNc3nc(Cl)nc4[nH]cnc43)c2c1 ZINC000008764892 211001690 /nfs/dbraw/zinc/00/16/90/211001690.db2.gz VLWSYJJDJPYPJT-UHFFFAOYSA-N 0 2 342.790 3.151 50 0 biogenic EGAALN CCOc1cc(C)c(Cl)cc1S(=O)(=O)Nc1cccnc1 ZINC000004970395 210343833 /nfs/dbraw/zinc/34/38/33/210343833.db2.gz SVOUJIKMNRIVIS-UHFFFAOYSA-N 0 2 326.805 3.243 50 0 EGAALN COc1cc(S(=O)(=O)Nc2ccc(Cl)cn2)ccc1Cl ZINC000004970448 210343567 /nfs/dbraw/zinc/34/35/67/210343567.db2.gz BDERXWXQZZKKKI-UHFFFAOYSA-N 0 2 333.196 3.198 50 0 EGAALN O=C([O-])c1cc([NH2+]Cc2ccc(Cl)cc2)ccc1N1CCOCC1 ZINC000004705119 452815548 /nfs/dbraw/zinc/81/55/48/452815548.db2.gz BVHHBZMKPBGYFI-UHFFFAOYSA-N 0 2 346.814 3.487 50 0 EGAALN O=c1c2c3c(sc2[nH]c(=S)n1Cc1ccccn1)CCCC3 ZINC000017067574 453627366 /nfs/dbraw/zinc/62/73/66/453627366.db2.gz UEZBSPFFNDCGHO-UHFFFAOYSA-N 0 2 329.450 3.443 50 0 EGAALN O=C([O-])COc1ccc(Cl)cc1C[N@@H+]1CCc2sccc2C1 ZINC001704353036 1416453853 /nfs/dbraw/zinc/45/38/53/1416453853.db2.gz JEAAVSTXLNTYCP-UHFFFAOYSA-N 0 2 337.828 3.423 50 0 EGAALN O=C([O-])COc1ccc(Cl)cc1C[N@H+]1CCc2sccc2C1 ZINC001704353036 1416453855 /nfs/dbraw/zinc/45/38/55/1416453855.db2.gz JEAAVSTXLNTYCP-UHFFFAOYSA-N 0 2 337.828 3.423 50 0 EGAALN CCCn1c2ccccc2c(O)c(C(=O)Nc2cc(C)ccn2)c1=O ZINC000100504428 219101009 /nfs/dbraw/zinc/10/10/09/219101009.db2.gz RGARMGJDMVGSKK-UHFFFAOYSA-N 0 2 337.379 3.073 50 0 EGAALN COc1ccc2cc(C[N@H+](C)[C@H](C)c3nccs3)c(=O)[nH]c2c1 ZINC000067447225 215147041 /nfs/dbraw/zinc/14/70/41/215147041.db2.gz TXSDOUJATWCMMR-LLVKDONJSA-N 0 2 329.425 3.186 50 0 EGAALN O=C(NC(=O)C(F)(F)F)N[C@H](c1ccccc1)c1cccc(F)c1 ZINC000000509831 209641173 /nfs/dbraw/zinc/64/11/73/209641173.db2.gz MGGLNSJECPXDRZ-CYBMUJFWSA-N 0 2 340.276 3.303 50 0 EGAALN CC(C)(C)c1nc(C[N@@H+]2CC[C@H](c3ccccc3C(=O)[O-])C2)no1 ZINC000072131922 216020249 /nfs/dbraw/zinc/02/02/49/216020249.db2.gz AOVQVRIKURKRMN-LBPRGKRZSA-N 0 2 329.400 3.055 50 0 EGAALN CC(C)(C)c1nc(C[N@H+]2CC[C@H](c3ccccc3C(=O)[O-])C2)no1 ZINC000072131922 216020252 /nfs/dbraw/zinc/02/02/52/216020252.db2.gz AOVQVRIKURKRMN-LBPRGKRZSA-N 0 2 329.400 3.055 50 0 EGAALN CC(C)(C)c1nc(C[N@@H+]2CC[C@@H](Cc3cccc(C(=O)[O-])c3)C2)no1 ZINC000072157901 216048411 /nfs/dbraw/zinc/04/84/11/216048411.db2.gz HNOLZTDWAAEOFT-AWEZNQCLSA-N 0 2 343.427 3.130 50 0 EGAALN CC(C)(C)c1nc(C[N@H+]2CC[C@@H](Cc3cccc(C(=O)[O-])c3)C2)no1 ZINC000072157901 216048415 /nfs/dbraw/zinc/04/84/15/216048415.db2.gz HNOLZTDWAAEOFT-AWEZNQCLSA-N 0 2 343.427 3.130 50 0 EGAALN COC(=O)c1sccc1S(=O)(=O)Nc1ccc(F)c(Cl)c1 ZINC000006916782 210743110 /nfs/dbraw/zinc/74/31/10/210743110.db2.gz QXAMGSSTTMPPIF-UHFFFAOYSA-N 0 2 349.792 3.128 50 0 EGAALN C[C@H](NC(=O)c1ccccc1C(=O)[O-])c1ccc(-n2cc[nH+]c2)cc1 ZINC000004945466 210336004 /nfs/dbraw/zinc/33/60/04/210336004.db2.gz SLZCTDVWWHNJOG-ZDUSSCGKSA-N 0 2 335.363 3.062 50 0 EGAALN COc1ccc(S(=O)(=O)Nc2ncccc2C)cc1C(C)(C)C ZINC000008714964 295201409 /nfs/dbraw/zinc/20/14/09/295201409.db2.gz YMNXJPOMTWNJBY-UHFFFAOYSA-N 0 2 334.441 3.497 50 0 EGAALN O=S(=O)(Nc1nnc(C(F)(F)F)s1)c1ccc(Cl)cc1 ZINC000001140517 452646381 /nfs/dbraw/zinc/64/63/81/452646381.db2.gz SAUHBIPFUMQGGQ-UHFFFAOYSA-N 0 2 343.739 3.011 50 0 EGAALN O=C(Nc1c(F)c(F)cc(F)c1F)c1nn2cccnc2c1Cl ZINC000002790093 452723960 /nfs/dbraw/zinc/72/39/60/452723960.db2.gz BDKACDZLCOPSIL-UHFFFAOYSA-N 0 2 344.655 3.191 50 0 EGAALN Cc1cccc(Cn2cc(NS(=O)(=O)c3cccs3)cn2)c1 ZINC000002791916 452724509 /nfs/dbraw/zinc/72/45/09/452724509.db2.gz PUGTWGCYXQLKNK-UHFFFAOYSA-N 0 2 333.438 3.102 50 0 EGAALN CC(=O)N(C)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000006706571 452974340 /nfs/dbraw/zinc/97/43/40/452974340.db2.gz ZQGCHWVKALWXMP-UHFFFAOYSA-N 0 2 344.845 3.185 50 0 EGAALN C[C@@H](NC(=O)Cc1csc(Nc2ncccn2)n1)c1ccccc1 ZINC000044227662 454092437 /nfs/dbraw/zinc/09/24/37/454092437.db2.gz YSBWRGQQKKFGBD-GFCCVEGCSA-N 0 2 339.424 3.097 50 0 EGAALN O=S(=O)(CCOc1ccccc1)Nc1cccc2cccnc21 ZINC000070637770 454170306 /nfs/dbraw/zinc/17/03/06/454170306.db2.gz WURYTQKTELHSOZ-UHFFFAOYSA-N 0 2 328.393 3.056 50 0 EGAALN C[C@@H](NC(=O)c1csc(Nc2ncccn2)n1)c1ccccc1 ZINC000049032175 454528775 /nfs/dbraw/zinc/52/87/75/454528775.db2.gz CWCUNRUDMJKSIC-LLVKDONJSA-N 0 2 325.397 3.168 50 0 EGAALN Cc1cccc(Cn2cc(NS(=O)(=O)c3ccc(F)cc3)cn2)c1 ZINC000002804795 209919646 /nfs/dbraw/zinc/91/96/46/209919646.db2.gz PUVIMKQKSBXFOP-UHFFFAOYSA-N 0 2 345.399 3.180 50 0 EGAALN CCOc1ccc2cc(S(=O)(=O)Nc3cc(C)ccn3)ccc2c1 ZINC000036638864 213106577 /nfs/dbraw/zinc/10/65/77/213106577.db2.gz KIQWKQOFWXRPRQ-UHFFFAOYSA-N 0 2 342.420 3.165 50 0 EGAALN CC(C)c1nc(C[N@@H+]2CCC[C@@H](c3ccc(C(=O)[O-])cc3)C2)no1 ZINC000095362741 218294980 /nfs/dbraw/zinc/29/49/80/218294980.db2.gz GMZUTNPTGAMDRJ-OAHLLOKOSA-N 0 2 329.400 3.271 50 0 EGAALN CC(C)c1nc(C[N@H+]2CCC[C@@H](c3ccc(C(=O)[O-])cc3)C2)no1 ZINC000095362741 218294984 /nfs/dbraw/zinc/29/49/84/218294984.db2.gz GMZUTNPTGAMDRJ-OAHLLOKOSA-N 0 2 329.400 3.271 50 0 EGAALN CCOc1cc(S(=O)(=O)Nc2ncccc2C)ccc1Cl ZINC000004913635 210320538 /nfs/dbraw/zinc/32/05/38/210320538.db2.gz BDSLCWIVGGQGJH-UHFFFAOYSA-N 0 2 326.805 3.243 50 0 EGAALN O=C([O-])[C@H]1CS[C@H](c2ccc(OCc3cccc(F)c3)cc2)[NH2+]1 ZINC000000031827 258047584 /nfs/dbraw/zinc/04/75/84/258047584.db2.gz HSDWOBKUUZLTNK-HZPDHXFCSA-N 0 2 333.384 3.193 50 0 EGAALN CC(C)Cc1nnc(NS(=O)(=O)c2ccc(Cl)cc2)s1 ZINC000000073943 258047116 /nfs/dbraw/zinc/04/71/16/258047116.db2.gz OPTOQRJCGHEWBK-UHFFFAOYSA-N 0 2 331.850 3.191 50 0 aggregator EGAALN Nc1c(Br)cc(Br)c(O)c1Br ZINC000001605503 303491155 /nfs/dbraw/zinc/49/11/55/303491155.db2.gz SJWCHTASGVKLLS-UHFFFAOYSA-N 0 2 345.816 3.262 50 0 EGAALN CCOC(=O)c1oc2cc(O)ccc2c(=O)c1-c1ccccc1OC ZINC000000313893 452562608 /nfs/dbraw/zinc/56/26/08/452562608.db2.gz RQGFJUMWWJJAQZ-UHFFFAOYSA-N 0 2 340.331 3.351 50 0 biogenic EGAALN Cc1cccc(NC(=O)c2c(O)n3c4c(cccc4c2=O)CCC3)c1 ZINC000001261138 452651187 /nfs/dbraw/zinc/65/11/87/452651187.db2.gz IVXSNXYTNJUCIG-UHFFFAOYSA-N 0 2 334.375 3.214 50 0 EGAALN CCOc1ccc(-n2c(O)cc(=O)n(-c3ccccc3)c2=S)cc1 ZINC000002454978 452698116 /nfs/dbraw/zinc/69/81/16/452698116.db2.gz NDPPFKNVUKMIMA-UHFFFAOYSA-N 0 2 340.404 3.140 50 0 EGAALN CCN(CC)C(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000006482886 452946288 /nfs/dbraw/zinc/94/62/88/452946288.db2.gz KGXITEJADYFVHK-UHFFFAOYSA-N 0 2 338.454 3.031 50 0 EGAALN Cc1ccc(C)c(S(=O)(=O)Nc2nnc(CC(C)C)s2)c1 ZINC000016606894 453615527 /nfs/dbraw/zinc/61/55/27/453615527.db2.gz HLYKLIXBUMCLHP-UHFFFAOYSA-N 0 2 325.459 3.154 50 0 EGAALN CCOc1cc(S(=O)(=O)Nc2cccc(C)n2)ccc1Cl ZINC000036638917 472002957 /nfs/dbraw/zinc/00/29/57/472002957.db2.gz ICHQADXZDPVMGI-UHFFFAOYSA-N 0 2 326.805 3.243 50 0 EGAALN c1cc(C[N@@H+]2CCOC3(CC[NH+](Cc4cncs4)CC3)C2)cs1 ZINC000829083530 1292537333 /nfs/dbraw/zinc/53/73/33/1292537333.db2.gz GOAGQDROWTXQIP-UHFFFAOYSA-N 0 2 349.525 3.072 50 0 EGAALN CCCn1c2ccccc2c(O)c(C(=O)Nc2ccccc2O)c1=O ZINC000100463766 219099846 /nfs/dbraw/zinc/09/98/46/219099846.db2.gz WYNDCGGLRHHYJM-UHFFFAOYSA-N 0 2 338.363 3.075 50 0 EGAALN Cc1[nH]n(-c2ccccc2)c(=O)c1-c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000004012065 210100571 /nfs/dbraw/zinc/10/05/71/210100571.db2.gz FORCWSNQDMPPOC-HDICACEKSA-N 0 2 346.390 3.064 50 0 EGAALN O=C([O-])[C@@H](c1c2ccccc2[nH]c1-c1ccccc1)[NH+]1CCOCC1 ZINC000012390637 304096865 /nfs/dbraw/zinc/09/68/65/304096865.db2.gz RFWVQBPEAIWYOG-LJQANCHMSA-N 0 2 336.391 3.293 50 0 EGAALN COc1ccc(C=Cc2nc(NC#N)nc(-c3ccccc3O)n2)cc1 ZINC000021581105 212233637 /nfs/dbraw/zinc/23/36/37/212233637.db2.gz CHORVESFECUTGV-DHZHZOJOSA-N 0 2 345.362 3.316 50 0 EGAALN Cc1csc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)n1 ZINC000010342346 211166934 /nfs/dbraw/zinc/16/69/34/211166934.db2.gz IIFJHDDTEQLNMC-UHFFFAOYSA-N 0 2 338.332 3.151 50 0 EGAALN O=C1CCCCN1c1cccc(NS(=O)(=O)c2ccccc2F)c1 ZINC000005330031 210441238 /nfs/dbraw/zinc/44/12/38/210441238.db2.gz UMDVPPUYQCQPKG-UHFFFAOYSA-N 0 2 348.399 3.143 50 0 EGAALN CCC(=O)Nc1cc2[nH+]c(Cc3ccccc3)n(C)c2c(C(=O)[O-])c1 ZINC000299759553 258076617 /nfs/dbraw/zinc/07/66/17/258076617.db2.gz UNIBXBHIVVSYNM-UHFFFAOYSA-N 0 2 337.379 3.211 50 0 EGAALN O=c1cc(C2Cc3ccccc3C2)nc2[nH]c(C3CCCCC3)nn21 ZINC000102610426 454511137 /nfs/dbraw/zinc/51/11/37/454511137.db2.gz PZBUUHCZBCDBHL-UHFFFAOYSA-N 0 2 334.423 3.348 50 0 EGAALN CCOC(=O)c1cnc(Nc2nc(C)c3ccc(C)cc3n2)nc1C ZINC000000541565 209656955 /nfs/dbraw/zinc/65/69/55/209656955.db2.gz XSIIPXGWZJIDGV-UHFFFAOYSA-N 0 2 337.383 3.265 50 0 EGAALN CCOC(=O)c1c(C)oc2cc(Br)c(O)c(C=O)c21 ZINC000000067134 209398261 /nfs/dbraw/zinc/39/82/61/209398261.db2.gz DEWAXLBVKWQCKV-UHFFFAOYSA-N 0 2 327.130 3.199 50 0 EGAALN O=C([O-])[C@@H]1c2[nH]c[nH+]c2CCN1Cc1ccc(-c2ccccc2)s1 ZINC000072440580 216235690 /nfs/dbraw/zinc/23/56/90/216235690.db2.gz UYBSMCNLSMFSQS-KRWDZBQOSA-N 0 2 339.420 3.322 50 0 EGAALN O=S1(=O)NC(SCc2cccc(F)c2)=Nc2ccc(F)cc21 ZINC000012361103 211355996 /nfs/dbraw/zinc/35/59/96/211355996.db2.gz YWBLXUQZYFLPLK-UHFFFAOYSA-N 0 2 340.376 3.368 50 0 EGAALN CN(Cc1ccccc1)C(=O)c1c[nH]c2cc(Cl)ccc2c1=O ZINC000031814054 258058407 /nfs/dbraw/zinc/05/84/07/258058407.db2.gz JYHCVOKIFQIPQW-UHFFFAOYSA-N 0 2 326.783 3.454 50 0 EGAALN CC(C)(C)OC(=O)N1CCC(n2c[nH+]c3cc(C(=O)[O-])ccc32)CC1 ZINC000044135682 277181547 /nfs/dbraw/zinc/18/15/47/277181547.db2.gz KHGZVCGGWBBXTM-UHFFFAOYSA-N 0 2 345.399 3.307 50 0 EGAALN O=C(c1ccccc1)c1ccc2c(c1O)[C@H](c1ccncc1)CC(=O)O2 ZINC000253397708 304564066 /nfs/dbraw/zinc/56/40/66/304564066.db2.gz BOZCUXKGLAQXTP-INIZCTEOSA-N 0 2 345.354 3.459 50 0 biogenic EGAALN O=C([O-])[C@@H]1CS[C@H](c2ccc(OCc3ccc(F)cc3)cc2)[NH2+]1 ZINC000000140199 452517512 /nfs/dbraw/zinc/51/75/12/452517512.db2.gz ZFRLMTNGSVCZMW-JKSUJKDBSA-N 0 2 333.384 3.193 50 0 EGAALN O=C(NC(=O)C(F)(F)F)N[C@@H](c1ccccc1)c1cccc(F)c1 ZINC000000509830 452610871 /nfs/dbraw/zinc/61/08/71/452610871.db2.gz MGGLNSJECPXDRZ-ZDUSSCGKSA-N 0 2 340.276 3.303 50 0 EGAALN Cc1oc2cc(O)cc(=O)c-2c(O)c1-c1ccc2c(c1)OCCCO2 ZINC000004282336 452797093 /nfs/dbraw/zinc/79/70/93/452797093.db2.gz LVOYLLOLYGVLEE-UHFFFAOYSA-N 0 2 340.331 3.341 50 0 biogenic EGAALN Cc1oc2cc(O)cc(O)c2c(=O)c1-c1ccc2c(c1)OCCCO2 ZINC000004282336 452797097 /nfs/dbraw/zinc/79/70/97/452797097.db2.gz LVOYLLOLYGVLEE-UHFFFAOYSA-N 0 2 340.331 3.341 50 0 biogenic EGAALN COc1cc(-c2cc(=O)c3ccc(O)cc3o2)cc(OC)c1OC ZINC000005639600 452891513 /nfs/dbraw/zinc/89/15/13/452891513.db2.gz MDEDRFPEUVNRFK-UHFFFAOYSA-N 0 2 328.320 3.191 50 0 EGAALN O=c1c2c3c(sc2[nH]c(=S)n1Cc1cccnc1)CCCC3 ZINC000017067576 453627386 /nfs/dbraw/zinc/62/73/86/453627386.db2.gz DTGGJLOWKTXKEL-UHFFFAOYSA-N 0 2 329.450 3.443 50 0 EGAALN CC[C@@H](C)n1c(=O)c([C@@H]2OC(=O)c3ccccc32)c(O)[nH]c1=S ZINC000018206279 453647866 /nfs/dbraw/zinc/64/78/66/453647866.db2.gz MVQJPLCDDBTBNU-PRHODGIISA-N 0 2 332.381 3.255 50 0 EGAALN CC[C@@H](C)n1c(O)c([C@@H]2OC(=O)c3ccccc32)c(=O)[nH]c1=S ZINC000018206279 453647870 /nfs/dbraw/zinc/64/78/70/453647870.db2.gz MVQJPLCDDBTBNU-PRHODGIISA-N 0 2 332.381 3.255 50 0 EGAALN COc1ccc2c(c1)C=C(C[N@H+]1CCC[C@H](c3ccn[nH]3)C1)CO2 ZINC000077456066 454107359 /nfs/dbraw/zinc/10/73/59/454107359.db2.gz DFNZOTQVXIJDQD-HNNXBMFYSA-N 0 2 325.412 3.074 50 0 EGAALN Cc1cccc(OC[C@@H]2CCCN(c3cccc(C(=O)[O-])[nH+]3)C2)c1 ZINC000095509755 454224770 /nfs/dbraw/zinc/22/47/70/454224770.db2.gz NGAPYRYUFFMGPM-OAHLLOKOSA-N 0 2 326.396 3.384 50 0 EGAALN O=C([O-])c1ccc(N2CCC[C@@H](COc3ccc(F)cc3)C2)[nH+]c1 ZINC000095511324 454225042 /nfs/dbraw/zinc/22/50/42/454225042.db2.gz KHRZDFITBJOIDI-CYBMUJFWSA-N 0 2 330.359 3.214 50 0 EGAALN CCc1ccc(OCCS(=O)(=O)Nc2nc(C)c(C)s2)cc1 ZINC000070637882 472499895 /nfs/dbraw/zinc/49/98/95/472499895.db2.gz OPDJGYJEQLCBLA-UHFFFAOYSA-N 0 2 340.470 3.143 50 0 EGAALN CC(C)[C@H]1c2[nH]c3ccccc3c2CC[N@H+]1Cc1c[nH]nc1C(=O)[O-] ZINC001704349567 1416452573 /nfs/dbraw/zinc/45/25/73/1416452573.db2.gz SJRFIVJEIXYWPB-SFHVURJKSA-N 0 2 338.411 3.345 50 0 EGAALN CC(C)[C@H]1c2[nH]c3ccccc3c2CC[N@@H+]1Cc1c[nH]nc1C(=O)[O-] ZINC001704349567 1416452575 /nfs/dbraw/zinc/45/25/75/1416452575.db2.gz SJRFIVJEIXYWPB-SFHVURJKSA-N 0 2 338.411 3.345 50 0 EGAALN CC(C)c1noc([C@H](C)Nc2nnc(CSc3ccncc3)o2)n1 ZINC001772711182 1441417238 /nfs/dbraw/zinc/41/72/38/1441417238.db2.gz XTLHOWLQHCAMGJ-JTQLQIEISA-N 0 2 346.416 3.436 50 0 EGAALN CC(C)Cn1c2ccccc2c(O)c(C(=O)Nc2ccccn2)c1=O ZINC000100658519 279257075 /nfs/dbraw/zinc/25/70/75/279257075.db2.gz DTQFBQJZLVFVRT-UHFFFAOYSA-N 0 2 337.379 3.010 50 0 EGAALN C[C@H]1CCc2c(sc3[nH]c(=S)n(C[C@@H]4CCCO4)c(=O)c23)C1 ZINC000006420521 300087837 /nfs/dbraw/zinc/08/78/37/300087837.db2.gz RGQKPVWWDPDHER-UWVGGRQHSA-N 0 2 336.482 3.424 50 0 EGAALN CC(=O)c1sc([N-]c2nc(NC(C)C)[nH+]c(NC(C)C)n2)nc1C ZINC000000098987 452506630 /nfs/dbraw/zinc/50/66/30/452506630.db2.gz VVQBPOSMJDEHCF-UHFFFAOYSA-N 0 2 349.464 3.223 50 0 EGAALN COc1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 ZINC000006502336 452948296 /nfs/dbraw/zinc/94/82/96/452948296.db2.gz FGNGCEXIBCDFCD-UHFFFAOYSA-N 0 2 348.243 3.320 50 0 EGAALN O=C1C[C@H](SC(=S)Nc2ccccc2)C(=O)N1c1ccccc1 ZINC000017071556 453629330 /nfs/dbraw/zinc/62/93/30/453629330.db2.gz YRGWXJNDVQWHRB-AWEZNQCLSA-N 0 2 342.445 3.449 50 0 EGAALN CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(NC3CCCCC3)cc21 ZINC000068248381 454010766 /nfs/dbraw/zinc/01/07/66/454010766.db2.gz MOMCHYGXXYBDCD-UHFFFAOYSA-N 0 2 347.390 3.186 50 0 in-vitro EGAALN O=C(Nc1ccc(Cl)cc1)c1c(O)n2c3c(cccc3c1=O)CC2 ZINC000001258144 304001871 /nfs/dbraw/zinc/00/18/71/304001871.db2.gz IUHJTHVPALTDQM-UHFFFAOYSA-N 0 2 340.766 3.169 50 0 EGAALN Cc1cccc(Cn2ccc(NS(=O)(=O)c3ccc(F)cc3)n2)c1 ZINC000002804735 209919536 /nfs/dbraw/zinc/91/95/36/209919536.db2.gz FTAIRPMZLHBYNX-UHFFFAOYSA-N 0 2 345.399 3.180 50 0 EGAALN COc1ccc(-c2ccc(C(=O)[O-])c(N3CCSCC3)[nH+]2)cc1 ZINC000299775916 258086548 /nfs/dbraw/zinc/08/65/48/258086548.db2.gz MDMJWYMYQAWDCV-UHFFFAOYSA-N 0 2 330.409 3.009 50 0 EGAALN O=c1oc2cc(O)ccc2c(O)c1-c1ccc2c(c1)OCCCO2 ZINC000005731259 304819651 /nfs/dbraw/zinc/81/96/51/304819651.db2.gz RNBMXPOZZWDXQK-UHFFFAOYSA-N 0 2 326.304 3.033 50 0 EGAALN O=S(=O)(Nc1ccc(Br)cc1)c1ccccc1F ZINC000000074627 452498961 /nfs/dbraw/zinc/49/89/61/452498961.db2.gz JCUDAZLHIJGDBV-UHFFFAOYSA-N 0 2 330.178 3.389 50 0 EGAALN O=C1CCCCN1c1ccc(NS(=O)(=O)c2ccccc2F)cc1 ZINC000005329764 452860808 /nfs/dbraw/zinc/86/08/08/452860808.db2.gz GDAANICDWBMEKC-UHFFFAOYSA-N 0 2 348.399 3.143 50 0 EGAALN COc1ccc(-c2c(C)oc3cc(O)cc(=O)c-3c2O)cc1OC ZINC000005955706 452912681 /nfs/dbraw/zinc/91/26/81/452912681.db2.gz OKMZAQXBYWZWCL-UHFFFAOYSA-N 0 2 328.320 3.197 50 0 biogenic EGAALN COc1ccc(-c2c(C)oc3cc(O)cc(O)c3c2=O)cc1OC ZINC000005955706 452912686 /nfs/dbraw/zinc/91/26/86/452912686.db2.gz OKMZAQXBYWZWCL-UHFFFAOYSA-N 0 2 328.320 3.197 50 0 biogenic EGAALN COCCCn1c(=O)c2c([nH]c1=S)sc1c2CCCS1 ZINC000006506184 452949118 /nfs/dbraw/zinc/94/91/18/452949118.db2.gz DRSMBNVOEVCLIT-UHFFFAOYSA-N 0 2 328.484 3.195 50 0 EGAALN CCCCSc1nnc(-c2ccccc2NC(=O)CC)c(=O)[nH]1 ZINC000015016326 453552233 /nfs/dbraw/zinc/55/22/33/453552233.db2.gz PKJPHEDASAAUAT-UHFFFAOYSA-N 0 2 332.429 3.485 50 0 EGAALN Cc1ccc(NC(=O)Cc2csc(Nc3ncccn3)n2)cc1F ZINC000044227690 454092266 /nfs/dbraw/zinc/09/22/66/454092266.db2.gz PRJLQLMSXKBOSS-UHFFFAOYSA-N 0 2 343.387 3.305 50 0 EGAALN O=C([O-])c1ccccc1C[N@@H+]1CCO[C@@H](Cc2ccccc2Cl)C1 ZINC000071614870 454208858 /nfs/dbraw/zinc/20/88/58/454208858.db2.gz ZBFZFSJBFQKCHY-INIZCTEOSA-N 0 2 345.826 3.482 50 0 EGAALN O=C([O-])c1ccccc1C[N@H+]1CCO[C@@H](Cc2ccccc2Cl)C1 ZINC000071614870 454208863 /nfs/dbraw/zinc/20/88/63/454208863.db2.gz ZBFZFSJBFQKCHY-INIZCTEOSA-N 0 2 345.826 3.482 50 0 EGAALN Cc1[nH+]cnc(N2CCC[C@](Cc3ccccc3F)(C(=O)[O-])C2)c1C ZINC000071524721 454208936 /nfs/dbraw/zinc/20/89/36/454208936.db2.gz SQLQRKGHTSTRFF-LJQANCHMSA-N 0 2 343.402 3.146 50 0 EGAALN CSc1nn2c(nc(C)c(Cc3cccc4ccccc43)c2=O)[nH]1 ZINC000100133382 219092504 /nfs/dbraw/zinc/09/25/04/219092504.db2.gz CQYSXEZJRNIGGW-UHFFFAOYSA-N 0 2 336.420 3.192 50 0 EGAALN CCc1nnc2c(S(=O)(=O)Nc3ccc(C(C)C)cc3)cccn12 ZINC000067172404 215120508 /nfs/dbraw/zinc/12/05/08/215120508.db2.gz LAWOLKHNARXJAP-UHFFFAOYSA-N 0 2 344.440 3.216 50 0 EGAALN CC(C)(C)c1nc(C[N@@H+]2CC[C@@H](c3ccccc3C(=O)[O-])C2)no1 ZINC000072131923 216020855 /nfs/dbraw/zinc/02/08/55/216020855.db2.gz AOVQVRIKURKRMN-GFCCVEGCSA-N 0 2 329.400 3.055 50 0 EGAALN CC(C)(C)c1nc(C[N@H+]2CC[C@@H](c3ccccc3C(=O)[O-])C2)no1 ZINC000072131923 216020859 /nfs/dbraw/zinc/02/08/59/216020859.db2.gz AOVQVRIKURKRMN-GFCCVEGCSA-N 0 2 329.400 3.055 50 0 EGAALN COC(=O)c1sccc1S(=O)(=O)Nc1cccc(SC)c1 ZINC000009002280 211030020 /nfs/dbraw/zinc/03/00/20/211030020.db2.gz DUUZVGFPNVRRMU-UHFFFAOYSA-N 0 2 343.451 3.057 50 0 EGAALN CC1(C)Cc2nc(NS(=O)(=O)c3ccccc3)sc2C(=O)C1 ZINC000000795391 281375949 /nfs/dbraw/zinc/37/59/49/281375949.db2.gz DCCIWDHJDHMNLV-UHFFFAOYSA-N 0 2 336.438 3.099 50 0 EGAALN O=C(Cc1c(O)[nH]c2ccccc2c1=O)Nc1ccccc1Cl ZINC000000406861 452579451 /nfs/dbraw/zinc/57/94/51/452579451.db2.gz GTHDDNNTKFBFLF-UHFFFAOYSA-N 0 2 328.755 3.068 50 0 EGAALN O=C(Cc1c(=O)[nH]c2ccccc2c1O)Nc1ccccc1Cl ZINC000000406861 452579457 /nfs/dbraw/zinc/57/94/57/452579457.db2.gz GTHDDNNTKFBFLF-UHFFFAOYSA-N 0 2 328.755 3.068 50 0 EGAALN O=c1c2ccc(Cl)cc2[nH]c(=S)n1Cc1ccc2c(c1)OCO2 ZINC000000425276 452586732 /nfs/dbraw/zinc/58/67/32/452586732.db2.gz GEQABKOLHLOEDO-UHFFFAOYSA-N 0 2 346.795 3.489 50 0 EGAALN COc1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1OC ZINC000000470805 452602606 /nfs/dbraw/zinc/60/26/06/452602606.db2.gz HEQILIHBMVATFY-UHFFFAOYSA-N 0 2 333.818 3.220 50 0 EGAALN COc1cc2c(cc1OC)-c1[nH]n(-c3ccc(F)cc3)c(=O)c1CC2 ZINC000019925328 453660785 /nfs/dbraw/zinc/66/07/85/453660785.db2.gz PHASRIMFFSYNQZ-AWEZNQCLSA-N 0 2 340.354 3.156 50 0 EGAALN CCOc1ccc(S(=O)(=O)Nc2cc(C)ccn2)cc1C(C)(C)C ZINC000095946080 454235362 /nfs/dbraw/zinc/23/53/62/454235362.db2.gz YQHWLEOAZHUFBX-UHFFFAOYSA-N 0 2 348.468 3.309 50 0 EGAALN CCOc1ccc2nc(Nc3ncc4c(n3)CCCC4=O)nc(C)c2c1 ZINC000018061842 471967957 /nfs/dbraw/zinc/96/79/57/471967957.db2.gz KKVKNVXBNOLGKI-UHFFFAOYSA-N 0 2 349.394 3.390 50 0 EGAALN COc1ccc(S(=O)(=O)Nc2cc(C)ccn2)c2ccccc12 ZINC000036638859 472003054 /nfs/dbraw/zinc/00/30/54/472003054.db2.gz TYJWXYNBNRMJIR-UHFFFAOYSA-N 0 2 328.393 3.353 50 0 EGAALN CC1=NN(c2nc(C)cc(C)n2)C(=O)[C@@H]1Cc1ccc(Cl)cc1 ZINC000101369307 219124110 /nfs/dbraw/zinc/12/41/10/219124110.db2.gz ZLCWGJYYWJLEFT-OAHLLOKOSA-N 0 2 328.803 3.328 50 0 EGAALN CN(Cc1csc(-c2ccccc2)n1)C(=O)CCc1cc(=O)[nH]o1 ZINC000072434858 216229924 /nfs/dbraw/zinc/22/99/24/216229924.db2.gz ZUQYZGMWUYZXRH-UHFFFAOYSA-N 0 2 343.408 3.095 50 0 EGAALN O=C([O-])c1cc(N2CCC[C@H](Cn3cc[nH+]c3)C2)nc2ccccc21 ZINC000096166368 218640168 /nfs/dbraw/zinc/64/01/68/218640168.db2.gz BPUIYXAHGGZAMA-CQSZACIVSA-N 0 2 336.395 3.046 50 0 EGAALN O=C([O-])[C@@H]1CS[C@H](c2ccc(OCc3cccc(F)c3)cc2)[NH2+]1 ZINC000000031829 258047126 /nfs/dbraw/zinc/04/71/26/258047126.db2.gz HSDWOBKUUZLTNK-JKSUJKDBSA-N 0 2 333.384 3.193 50 0 EGAALN CCOC(=O)c1c(C)c(C)sc1NS(=O)(=O)c1ccccc1 ZINC000000205256 452535025 /nfs/dbraw/zinc/53/50/25/452535025.db2.gz FSBAVUDDFNAOJS-UHFFFAOYSA-N 0 2 339.438 3.342 50 0 EGAALN COc1cc(S(=O)(=O)Nc2ccccn2)c(Cl)cc1Cl ZINC000000384637 452576602 /nfs/dbraw/zinc/57/66/02/452576602.db2.gz DFQXJASOUVLYOP-UHFFFAOYSA-N 0 2 333.196 3.198 50 0 EGAALN CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000000470666 452602856 /nfs/dbraw/zinc/60/28/56/452602856.db2.gz PODOIXNNDVMYEJ-UHFFFAOYSA-N 0 2 345.829 3.379 50 0 EGAALN Cc1ccc(NC(=O)c2c(O)n3c4c(cccc4c2=O)CCC3)cc1 ZINC000001240896 452649085 /nfs/dbraw/zinc/64/90/85/452649085.db2.gz ILPJQXKKAZPAMI-UHFFFAOYSA-N 0 2 334.375 3.214 50 0 EGAALN Cc1cc2[nH]c(CCC(=O)N[C@H](CC(=O)[O-])CC(C)C)[nH+]c2cc1C ZINC000223797710 456061069 /nfs/dbraw/zinc/06/10/69/456061069.db2.gz QJRIFMHCJWHIBF-AWEZNQCLSA-N 0 2 345.443 3.118 50 0 EGAALN O=c1[nH]c(NCCc2c[nH]c3ccccc23)nnc1Cc1ccccc1 ZINC000101448518 219127497 /nfs/dbraw/zinc/12/74/97/219127497.db2.gz SBHQLRSMMVMDPE-HNNXBMFYSA-N 0 2 345.406 3.057 50 0 EGAALN Cc1c(C(=O)[O-])sc2ncnc(N[C@@H](c3[nH+]ccn3C)C(C)C)c12 ZINC000067821230 215221815 /nfs/dbraw/zinc/22/18/15/215221815.db2.gz ZXFCLAGSQRSRHF-LLVKDONJSA-N 0 2 345.428 3.241 50 0 EGAALN COc1cccc(NS(=O)(=O)c2ccc(-c3cc(C)[nH]n3)s2)c1 ZINC000009686395 211114171 /nfs/dbraw/zinc/11/41/71/211114171.db2.gz UEDDOCYDKOXYGL-UHFFFAOYSA-N 0 2 349.437 3.256 50 0 EGAALN CCC[C@H](C)c1nnc(NS(=O)(=O)Cc2ccccc2)s1 ZINC000009096308 211040461 /nfs/dbraw/zinc/04/04/61/211040461.db2.gz DLUFVRMQEYQDKW-NSHDSACASA-N 0 2 325.459 3.384 50 0 EGAALN Cc1ccc(S(=O)(=O)Nc2ccn(Cc3ccccc3C)n2)cc1 ZINC000002767801 452722359 /nfs/dbraw/zinc/72/23/59/452722359.db2.gz JTMANLCMFAUUCH-UHFFFAOYSA-N 0 2 341.436 3.349 50 0 EGAALN Cc1ccc(F)c(OC2(C(=O)[O-])CCN(c3cc[nH+]cc3F)CC2)c1 ZINC000082107359 453924643 /nfs/dbraw/zinc/92/46/43/453924643.db2.gz RPXZADDSDSSGKI-UHFFFAOYSA-N 0 2 348.349 3.171 50 0 EGAALN 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3.264 50 0 EGAALN CCC[C@]1(C(=O)[O-])CN(c2cc(C)c3cc(C)ccc3[nH+]2)CC[C@H]1O ZINC001704308997 1416437499 /nfs/dbraw/zinc/43/74/99/1416437499.db2.gz URSNNEOXHQSTAR-XLIONFOSSA-N 0 2 342.439 3.294 50 0 EGAALN CCCCc1ncc(C[N@@H+]2CCC[C@@]3(CCc4cnc(C)nc43)C2)[nH]1 ZINC001704337179 1416448111 /nfs/dbraw/zinc/44/81/11/1416448111.db2.gz OAIZMQFHOGIBKM-HXUWFJFHSA-N 0 2 339.487 3.331 50 0 EGAALN CCc1cccc(OC2C[NH+](Cc3ccc(OC)c(C(=O)[O-])c3)C2)c1 ZINC000072131802 216021377 /nfs/dbraw/zinc/02/13/77/216021377.db2.gz YYQCYBFVHXBDAR-UHFFFAOYSA-N 0 2 341.407 3.219 50 0 EGAALN Cc1cccc(NC(=O)[C@H]2CC(=O)N(Cc3ccc(F)cc3)C2)c1 ZINC000028580763 212626720 /nfs/dbraw/zinc/62/67/20/212626720.db2.gz OMSAATNXUVDVDR-HNNXBMFYSA-N 0 2 326.371 3.121 50 0 EGAALN COc1ccc(Cl)cc1NS(=O)(=O)c1cc(F)ccc1F ZINC000008105049 210896367 /nfs/dbraw/zinc/89/63/67/210896367.db2.gz JTHUWDUBLLDPQL-UHFFFAOYSA-N 0 2 333.743 3.428 50 0 EGAALN CCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)cc1CC ZINC000004970435 210344140 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Cc1ccc(OCc2nc(-c3ccc(C(=O)[O-])cc3)no2)c(C)[nH+]1 ZINC000067472892 215150503 /nfs/dbraw/zinc/15/05/03/215150503.db2.gz NKYYYKUIYCWENH-UHFFFAOYSA-N 0 2 325.324 3.026 50 0 EGAALN COc1ccc(-c2coc3cc(O)cc(OC)c3c2=O)cc1OC ZINC000011865244 211261759 /nfs/dbraw/zinc/26/17/59/211261759.db2.gz RVBTZQMZDAESAA-UHFFFAOYSA-N 0 2 328.320 3.191 50 0 biogenic EGAALN Cc1ccccc1-c1nc2ccc(Br)cc2c(=O)n1O ZINC000001382209 302074482 /nfs/dbraw/zinc/07/44/82/302074482.db2.gz WUNVCZLOSPJGGR-UHFFFAOYSA-N 0 2 331.169 3.372 50 0 EGAALN CCOc1ccc(S(=O)(=O)Nc2ccccn2)c2ccccc12 ZINC000000297231 452556472 /nfs/dbraw/zinc/55/64/72/452556472.db2.gz KKKXQGGAGVKPPV-UHFFFAOYSA-N 0 2 328.393 3.434 50 0 aggregator EGAALN COc1cc(S(=O)(=O)Nc2cccc3c[nH]nc32)ccc1Cl ZINC000001427081 452663544 /nfs/dbraw/zinc/66/35/44/452663544.db2.gz KRRQIKOGMBIYCN-UHFFFAOYSA-N 0 2 337.788 3.026 50 0 EGAALN COc1ccc(C)cc1NS(=O)(=O)c1cccc2cccnc21 ZINC000002745709 452717763 /nfs/dbraw/zinc/71/77/63/452717763.db2.gz JSPKGGRGOFEARE-UHFFFAOYSA-N 0 2 328.393 3.353 50 0 EGAALN COc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cccc(C)n1 ZINC000008714944 453227150 /nfs/dbraw/zinc/22/71/50/453227150.db2.gz ARNWXTJDJQUSTM-UHFFFAOYSA-N 0 2 334.441 3.497 50 0 EGAALN COc1ccc(Cl)cc1NS(=O)(=O)CCOc1ccccc1 ZINC000070637738 454169942 /nfs/dbraw/zinc/16/99/42/454169942.db2.gz MBYDBWXRAWLHTR-UHFFFAOYSA-N 0 2 341.816 3.169 50 0 EGAALN Cc1cccc(NC(=O)c2c(O)c3cccc4c3n(c2=O)[C@@H](C)C4)c1 ZINC000299738287 456777922 /nfs/dbraw/zinc/77/79/22/456777922.db2.gz QYFTZVPYUNAXEP-LBPRGKRZSA-N 0 2 334.375 3.385 50 0 EGAALN CCc1c[nH+]c(C)nc1N1CC[C@@H](Cc2cccc(C(=O)[O-])c2)C1 ZINC000072148646 203171035 /nfs/dbraw/zinc/17/10/35/203171035.db2.gz XLGCYWSTQIETKX-HNNXBMFYSA-N 0 2 325.412 3.115 50 0 EGAALN O=c1[nH]nc(CCn2ccnc2-c2cccc3c4ccccc4oc32)[nH]1 ZINC000072173830 203182343 /nfs/dbraw/zinc/18/23/43/203182343.db2.gz UCTFZLWAZNWLBP-UHFFFAOYSA-N 0 2 345.362 3.104 50 0 EGAALN Oc1c(Br)cc(Br)c(O)c1Br ZINC000000407087 452579166 /nfs/dbraw/zinc/57/91/66/452579166.db2.gz 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CCc1ccc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc1 ZINC000004703561 452815567 /nfs/dbraw/zinc/81/55/67/452815567.db2.gz COFNMXQHXDXIEY-UHFFFAOYSA-N 0 2 340.423 3.396 50 0 EGAALN CCCc1[nH+]c2ccccc2n1Cc1nc2ccccc2n1CC(=O)[O-] ZINC000008715642 453227180 /nfs/dbraw/zinc/22/71/80/453227180.db2.gz BCTNANDNDOLXAH-UHFFFAOYSA-N 0 2 348.406 3.471 50 0 EGAALN CCCCc1cc(=O)oc2c(C)c(O)c(-c3ccnc(N)n3)cc12 ZINC000012898945 453422758 /nfs/dbraw/zinc/42/27/58/453422758.db2.gz KMPDNLYICWJCPY-UHFFFAOYSA-N 0 2 325.368 3.189 50 0 biogenic EGAALN CCCCCCNC(CC)=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000020323959 453663934 /nfs/dbraw/zinc/66/39/34/453663934.db2.gz KNWDYMZTWKQLRX-FOCLMDBBSA-N 0 2 343.427 3.103 50 0 EGAALN COC(=O)c1ccc(Oc2c(C)oc3cc(O)cc(O)c3c2=O)cc1 ZINC000111925415 1293113595 /nfs/dbraw/zinc/11/35/95/1293113595.db2.gz VLHCCNGZAJNLJD-UHFFFAOYSA-N 0 2 342.303 3.092 50 0 EGAALN COc1cccc(NS(=O)(=O)c2cc(-c3ccno3)cs2)c1 ZINC000049549228 214017550 /nfs/dbraw/zinc/01/75/50/214017550.db2.gz PLWXQOGNWABQNR-UHFFFAOYSA-N 0 2 336.394 3.213 50 0 EGAALN Cc1ccc(CCNC(=O)Nc2nc(-c3ccccc3F)n[nH]2)cc1 ZINC000023619706 212386474 /nfs/dbraw/zinc/38/64/74/212386474.db2.gz LMROYIDOARKGQE-UHFFFAOYSA-N 0 2 339.374 3.283 50 0 EGAALN CC(C)C[C@H]1COCC[N@@H+]1Cc1cc(Cl)ccc1OCC(=O)[O-] ZINC000243901752 243033548 /nfs/dbraw/zinc/03/35/48/243033548.db2.gz BDOFFPNGHZXUQS-HNNXBMFYSA-N 0 2 341.835 3.050 50 0 EGAALN CC(C)C[C@H]1COCC[N@H+]1Cc1cc(Cl)ccc1OCC(=O)[O-] ZINC000243901752 243033559 /nfs/dbraw/zinc/03/35/59/243033559.db2.gz BDOFFPNGHZXUQS-HNNXBMFYSA-N 0 2 341.835 3.050 50 0 EGAALN COc1cc2[nH]c(=S)n(Cc3cccs3)c(=O)c2cc1OC ZINC000009330011 211068970 /nfs/dbraw/zinc/06/89/70/211068970.db2.gz NEUVUQRWRMSZGA-UHFFFAOYSA-N 0 2 334.422 3.186 50 0 EGAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(CCc1ccccc1)c2=O ZINC000100432930 292018509 /nfs/dbraw/zinc/01/85/09/292018509.db2.gz VTJFKHZYOMPUJU-UHFFFAOYSA-N 0 2 340.404 3.088 50 0 EGAALN O=C([O-])c1cc([NH2+]Cc2cccc(Cl)c2)ccc1N1CCOCC1 ZINC000002350004 135657290 /nfs/dbraw/zinc/65/72/90/135657290.db2.gz OXBOUDCXZWCYKU-UHFFFAOYSA-N 0 2 346.814 3.487 50 0 EGAALN COc1ccc(Nc2nc(N)nc(-c3cc(Cl)ccc3O)n2)cc1 ZINC000000347231 452568645 /nfs/dbraw/zinc/56/86/45/452568645.db2.gz LNFQPMOGLVGIBY-UHFFFAOYSA-N 0 2 343.774 3.232 50 0 EGAALN O=C(Nn1c(=O)c2ccccc2nc1-c1ccccc1)c1ccco1 ZINC000000507423 452610096 /nfs/dbraw/zinc/61/00/96/452610096.db2.gz IUVBBDKATUUSGF-UHFFFAOYSA-N 0 2 331.331 3.040 50 0 EGAALN CCOc1ccccc1NS(=O)(=O)c1cc(CC)ccc1OC ZINC000006702182 452972164 /nfs/dbraw/zinc/97/21/64/452972164.db2.gz JIKLTXUGXJOQLB-UHFFFAOYSA-N 0 2 335.425 3.457 50 0 EGAALN COC(=O)c1sccc1NS(=O)(=O)c1ccc(Cl)s1 ZINC000006706440 452973277 /nfs/dbraw/zinc/97/32/77/452973277.db2.gz VPZJAUZMSZGFMW-UHFFFAOYSA-N 0 2 337.831 3.050 50 0 EGAALN Cc1ccc(S(=O)(=O)Nc2ccc(Br)cn2)c(C)c1 ZINC000013323039 453458184 /nfs/dbraw/zinc/45/81/84/453458184.db2.gz DCDQKLHERXZTON-UHFFFAOYSA-N 0 2 341.230 3.262 50 0 EGAALN CCCCC(=O)N(Cc1ccco1)c1nc2[nH]cnc(=O)c2s1 ZINC000585145923 459830084 /nfs/dbraw/zinc/83/00/84/459830084.db2.gz FUVOQMLCPYVZHB-UHFFFAOYSA-N 0 2 332.385 3.108 50 0 EGAALN CC(C)[C@@H]1c2[nH]c3ccccc3c2CC[N@H+]1Cc1c[nH]nc1C(=O)[O-] ZINC001704349563 1416452858 /nfs/dbraw/zinc/45/28/58/1416452858.db2.gz SJRFIVJEIXYWPB-GOSISDBHSA-N 0 2 338.411 3.345 50 0 EGAALN CC(C)[C@@H]1c2[nH]c3ccccc3c2CC[N@@H+]1Cc1c[nH]nc1C(=O)[O-] ZINC001704349563 1416452860 /nfs/dbraw/zinc/45/28/60/1416452860.db2.gz SJRFIVJEIXYWPB-GOSISDBHSA-N 0 2 338.411 3.345 50 0 EGAALN Cc1c(C(=O)[O-])sc2ncnc(N[C@@H](C)Cc3[nH+]cccc3C)c12 ZINC000067541956 215159510 /nfs/dbraw/zinc/15/95/10/215159510.db2.gz IUPMFERLPVKNSL-JTQLQIEISA-N 0 2 342.424 3.444 50 0 EGAALN Cc1cc(=O)oc2cc(C[N@@H+]3CCC[C@H](Cn4cc[nH+]c4)C3)ccc12 ZINC000067727015 215196921 /nfs/dbraw/zinc/19/69/21/215196921.db2.gz MIQXAZLQOAMYIF-KRWDZBQOSA-N 0 2 337.423 3.210 50 0 EGAALN O=S1(=O)NC(SCc2ccccn2)=Nc2ccc(Cl)cc21 ZINC000009708803 211118297 /nfs/dbraw/zinc/11/82/97/211118297.db2.gz AQAYVDABGALTNX-UHFFFAOYSA-N 0 2 339.829 3.139 50 0 EGAALN CCC(C)(C)c1nnc(NS(=O)(=O)Cc2ccccc2)s1 ZINC000006703987 210687751 /nfs/dbraw/zinc/68/77/51/210687751.db2.gz QLIPRTAFWMZTGW-UHFFFAOYSA-N 0 2 325.459 3.168 50 0 EGAALN Cc1cc2c([nH+]cn2C)c([N-]S(=O)(=O)c2ccc(F)cc2)c1C ZINC000001385929 452658469 /nfs/dbraw/zinc/65/84/69/452658469.db2.gz BYXKACUKLNTEDX-UHFFFAOYSA-N 0 2 333.388 3.130 50 0 EGAALN Cc1nn(C)cc1S(=O)(=O)Nc1ccccc1Oc1ccccc1 ZINC000006698567 452970004 /nfs/dbraw/zinc/97/00/04/452970004.db2.gz ZUTIOGAPFZJIRI-UHFFFAOYSA-N 0 2 343.408 3.322 50 0 EGAALN COc1ccc(Nc2nnc(Cc3ccccc3Cl)c(=O)[nH]2)cc1 ZINC000008579113 453217432 /nfs/dbraw/zinc/21/74/32/453217432.db2.gz ZBMFTFAJAFULFD-UHFFFAOYSA-N 0 2 342.786 3.161 50 0 aggregator EGAALN Cc1c(C)n(Cc2ccco2)c2nc[nH+]c(SCCC(=O)[O-])c12 ZINC000016622341 453615593 /nfs/dbraw/zinc/61/55/93/453615593.db2.gz LFGYOQLWZYOPQK-UHFFFAOYSA-N 0 2 331.397 3.256 50 0 EGAALN CCCCCOc1ccc(C)cc1S(=O)(=O)Nc1cc(C)ccn1 ZINC000095946089 454235191 /nfs/dbraw/zinc/23/51/91/454235191.db2.gz YPMIOOZLDQWJQN-UHFFFAOYSA-N 0 2 348.468 3.490 50 0 EGAALN O=S(=O)([N-]c1ccc(-c2c[nH+]c3n2CCC3)cc1)c1cccs1 ZINC000090607231 454327779 /nfs/dbraw/zinc/32/77/79/454327779.db2.gz WTWPZUYSBGZTAQ-UHFFFAOYSA-N 0 2 345.449 3.359 50 0 EGAALN CCOc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C)ccn1 ZINC000095946017 473227728 /nfs/dbraw/zinc/22/77/28/473227728.db2.gz MGWPNURZWOHICP-UHFFFAOYSA-N 0 2 326.805 3.243 50 0 EGAALN Cc1nc2sccc2c(N(C)Cc2nc(=O)c3sccc3[nH]2)n1 ZINC001772709368 1441417162 /nfs/dbraw/zinc/41/71/62/1441417162.db2.gz JBCSICISUPCPCX-UHFFFAOYSA-N 0 2 343.437 3.346 50 0 EGAALN CCCn1c2ccccc2c(O)c(C(=O)Nc2ccc(C)cn2)c1=O ZINC000100706606 219105145 /nfs/dbraw/zinc/10/51/45/219105145.db2.gz QBBBVVDPPGCQLK-UHFFFAOYSA-N 0 2 337.379 3.073 50 0 EGAALN Cc1nc([C@H]2CCCN2Cc2c(Cl)ccc(O)c2Cl)n[nH]1 ZINC000216029764 241159942 /nfs/dbraw/zinc/15/99/42/241159942.db2.gz MHYZSNAXRHFFQJ-LLVKDONJSA-N 0 2 327.215 3.463 50 0 EGAALN COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ncccc1C ZINC000000384750 452575796 /nfs/dbraw/zinc/57/57/96/452575796.db2.gz XAJMIFCQQRVMEE-UHFFFAOYSA-N 0 2 326.805 3.161 50 0 EGAALN Cc1ccc2nc(Nc3ncc4c(n3)CC(C)(C)CC4=O)nc(C)c2c1 ZINC000001261597 452651246 /nfs/dbraw/zinc/65/12/46/452651246.db2.gz IIBLTCQPIQYFIA-UHFFFAOYSA-N 0 2 347.422 3.357 50 0 EGAALN Cc1ccc(Cc2nnc(Nc3ccccc3Cl)[nH]c2=O)cc1 ZINC000005154351 452840115 /nfs/dbraw/zinc/84/01/15/452840115.db2.gz KKWRCNNFZVNYNY-UHFFFAOYSA-N 0 2 326.787 3.461 50 0 EGAALN O=c1[nH]c(Nc2cccc(Cl)c2)nnc1Cc1ccc(F)cc1 ZINC000005154601 452840422 /nfs/dbraw/zinc/84/04/22/452840422.db2.gz UFCXVFVVJUQGAJ-UHFFFAOYSA-N 0 2 330.750 3.292 50 0 EGAALN CCOC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)s1 ZINC000032531945 453876627 /nfs/dbraw/zinc/87/66/27/453876627.db2.gz RVISIYZNKYUQOH-UHFFFAOYSA-N 0 2 325.411 3.034 50 0 EGAALN Cc1ccccc1NC(=O)c1c(O)c2cccc3c2n(c1=O)[C@@H](C)C3 ZINC000299738251 456778096 /nfs/dbraw/zinc/77/80/96/456778096.db2.gz MXFIRERFRCEDLS-LBPRGKRZSA-N 0 2 334.375 3.385 50 0 EGAALN Cc1cc(NC(=O)c2ccc3[nH]nnc3c2)n(Cc2cccc(C)c2)n1 ZINC000055359113 214311934 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/nfs/dbraw/zinc/84/41/50/304844150.db2.gz OWFGULOCNLYTKD-UHFFFAOYSA-N 0 2 333.350 3.413 50 0 EGAALN COc1ccc(S(=O)(=O)Nc2cccc(C)n2)cc1C(C)(C)C ZINC000008714949 295201169 /nfs/dbraw/zinc/20/11/69/295201169.db2.gz CGQSOZRPKUOCLL-UHFFFAOYSA-N 0 2 334.441 3.497 50 0 EGAALN C[C@H]1CCc2c(sc3[nH]c(=S)n(Cc4cnn(C)c4)c(=O)c23)C1 ZINC000017072166 300087745 /nfs/dbraw/zinc/08/77/45/300087745.db2.gz WQZZAZHKRIPLJD-VIFPVBQESA-N 0 2 346.481 3.027 50 0 EGAALN CC[C@@H](C)c1c(O)nc(SCC(=O)Nc2ccccc2C)[nH]c1=O ZINC000000503794 452607900 /nfs/dbraw/zinc/60/79/00/452607900.db2.gz BBKHYBKUUIMVBK-SNVBAGLBSA-N 0 2 347.440 3.028 50 0 EGAALN CCC(CC)c1nnc(NS(=O)(=O)c2ccc(F)cc2)s1 ZINC000002735001 452719027 /nfs/dbraw/zinc/71/90/27/452719027.db2.gz MHSQQRMXORKSOI-UHFFFAOYSA-N 0 2 329.422 3.382 50 0 EGAALN O=C([O-])c1cc(N2CCC[C@@H](Cn3cc[nH+]c3)C2)nc2ccccc21 ZINC000096166369 454296665 /nfs/dbraw/zinc/29/66/65/454296665.db2.gz BPUIYXAHGGZAMA-AWEZNQCLSA-N 0 2 336.395 3.046 50 0 EGAALN Cc1nc2[nH]c(C(c3ccccc3)c3ccccc3)nn2c(=O)c1C ZINC000100650723 219103373 /nfs/dbraw/zinc/10/33/73/219103373.db2.gz SBEWBDIVNDGYFE-UHFFFAOYSA-N 0 2 330.391 3.215 50 0 EGAALN Cc1cc(=O)oc2cc(C[N@@H+]3CCC[C@@H](Cn4cc[nH+]c4)C3)ccc12 ZINC000067727019 215196636 /nfs/dbraw/zinc/19/66/36/215196636.db2.gz MIQXAZLQOAMYIF-QGZVFWFLSA-N 0 2 337.423 3.210 50 0 EGAALN Cc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccc(F)cc3)C2)cc1C ZINC000028580747 212626486 /nfs/dbraw/zinc/62/64/86/212626486.db2.gz WDYCMPRVLITOBA-INIZCTEOSA-N 0 2 340.398 3.430 50 0 EGAALN COC(=O)c1sccc1S(=O)(=O)Nc1c(C)cc(C)cc1C ZINC000009002285 211029297 /nfs/dbraw/zinc/02/92/97/211029297.db2.gz CZPCLYILAUMSJG-UHFFFAOYSA-N 0 2 339.438 3.261 50 0 EGAALN CCOc1ccc(Cl)cc1S(=O)(=O)Nc1ccccc1O ZINC000006706788 210687923 /nfs/dbraw/zinc/68/79/23/210687923.db2.gz QOYMFRJCQUFFIL-UHFFFAOYSA-N 0 2 327.789 3.245 50 0 EGAALN COc1cc(Cl)c(S(=O)(=O)Nc2cccnc2)cc1Cl ZINC000004970547 210343215 /nfs/dbraw/zinc/34/32/15/210343215.db2.gz VVCDGGIWHBZAQQ-UHFFFAOYSA-N 0 2 333.196 3.198 50 0 EGAALN COC(=O)c1c(C)c(C)sc1NS(=O)(=O)c1ccc(C)cc1 ZINC000000141373 452519854 /nfs/dbraw/zinc/51/98/54/452519854.db2.gz FDBUSJUBWMFNRK-UHFFFAOYSA-N 0 2 339.438 3.261 50 0 EGAALN Cc1ccccc1Cn1cc(NS(=O)(=O)c2cccs2)cn1 ZINC000002781064 452722646 /nfs/dbraw/zinc/72/26/46/452722646.db2.gz ZZEGRDOSMXMUSR-UHFFFAOYSA-N 0 2 333.438 3.102 50 0 EGAALN Cc1nc2sc3c([nH]c(=S)[nH]c3=O)c2c2c1COC(C)(C)C2 ZINC000017180919 453631122 /nfs/dbraw/zinc/63/11/22/453631122.db2.gz ZFCZTCNBXQOYQB-UHFFFAOYSA-N 0 2 333.438 3.355 50 0 EGAALN O=S(=O)(Nc1ccc2[nH]c([C@H]3CCCO3)nc2c1)c1cccs1 ZINC000044900461 454125558 /nfs/dbraw/zinc/12/55/58/454125558.db2.gz RGINNRPGSBHREF-CYBMUJFWSA-N 0 2 349.437 3.277 50 0 EGAALN COc1ccc(S(=O)(=O)Nc2cccc(C)n2)c2ccccc12 ZINC000006482583 471547683 /nfs/dbraw/zinc/54/76/83/471547683.db2.gz NKPKZQWXQJYNKL-UHFFFAOYSA-N 0 2 328.393 3.353 50 0 EGAALN COc1cc(C[NH+]2CCC(F)(F)CC2)cc(Cl)c1OCC(=O)[O-] ZINC000215606905 241134261 /nfs/dbraw/zinc/13/42/61/241134261.db2.gz 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