smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ncc(NS(=O)(=O)c2ccc(C)c(C(=O)[O-])c2)n1C ZINC001184669481 744074555 /nfs/dbraw/zinc/07/45/55/744074555.db2.gz CCLTZKNLQNYSND-UHFFFAOYSA-N -1 2 309.347 1.536 20 0 DDADLM Cc1ccc(S(=O)(=O)Nc2cnc(C)c(C)n2)cc1C(=O)[O-] ZINC001184664862 744080267 /nfs/dbraw/zinc/08/02/67/744080267.db2.gz VXMYXQALDXRIRE-UHFFFAOYSA-N -1 2 321.358 1.901 20 0 DDADLM O=C([O-])c1ccccc1S(=O)(=O)Nc1ncc(F)s1 ZINC001198739215 747584940 /nfs/dbraw/zinc/58/49/40/747584940.db2.gz NCDCDPWIRYJPOY-UHFFFAOYSA-N -1 2 302.308 1.781 20 0 DDADLM C[C@@H]1C[N@H+](C[C@H]2CCCN2C(=O)c2ccc(O)cn2)C[C@H](C)O1 ZINC001361929841 882660228 /nfs/dbraw/zinc/66/02/28/882660228.db2.gz VGMBDTAROLLTLA-HZSPNIEDSA-N -1 2 319.405 1.501 20 0 DDADLM O=c1nc2c(=O)[n-]c(=O)[nH]c2c(OC2CCC(F)(F)CC2)[nH]1 ZINC001226888375 882704320 /nfs/dbraw/zinc/70/43/20/882704320.db2.gz PPJIBHLITAKSRX-UHFFFAOYSA-N -1 2 314.248 1.493 20 0 DDADLM CCOC(=O)[C@@H](c1ccccc1)[N@H+]1CC[C@@H](c2nn[nH]n2)C1 ZINC001364479071 888728056 /nfs/dbraw/zinc/72/80/56/888728056.db2.gz NDFNUXFAQIWTLX-CHWSQXEVSA-N -1 2 301.350 1.293 20 0 DDADLM Cc1ccc(F)c(S(=O)(=O)[N-]C2(C(F)(F)F)C[NH2+]C2)c1 ZINC001238566339 890273136 /nfs/dbraw/zinc/27/31/36/890273136.db2.gz RANIGQRBZLILJF-UHFFFAOYSA-N -1 2 312.288 1.317 20 0 DDADLM CN1CCOc2c1cn[nH+]c2-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC001242161300 891355485 /nfs/dbraw/zinc/35/54/85/891355485.db2.gz XAKIBZBKEGSKLB-UHFFFAOYSA-N -1 2 315.285 1.369 20 0 DDADLM O=S(=O)([N-]C[C@@H]1CCC[N@@H+]1Cc1ccccc1)C(F)F ZINC001259964154 898986199 /nfs/dbraw/zinc/98/61/99/898986199.db2.gz DXPIZGZHPSXKPQ-LBPRGKRZSA-N -1 2 304.362 1.793 20 0 DDADLM CN(CCCC(=O)[O-])C(=O)N=c1ccc(-c2ccccc2)n[nH]1 ZINC000417767457 529879484 /nfs/dbraw/zinc/87/94/84/529879484.db2.gz SOCYCBKGZXIJJH-UHFFFAOYSA-N -1 2 314.345 1.894 20 0 DDADLM O=C([O-])CC1(NS(=O)(=O)CC(F)(F)F)CCCCC1 ZINC000569573695 304364732 /nfs/dbraw/zinc/36/47/32/304364732.db2.gz WORANLCRZDDDRA-UHFFFAOYSA-N -1 2 303.302 1.646 20 0 DDADLM O=C(c1c(O)cccc1F)N1CCC[C@@H](C[NH+]2CCOCC2)C1 ZINC000124147728 407349714 /nfs/dbraw/zinc/34/97/14/407349714.db2.gz BKRAIQFWPZRNBX-ZDUSSCGKSA-N -1 2 322.380 1.716 20 0 DDADLM CCn1cc(NS(=O)(=O)c2cccc(C(=O)[O-])c2C)cn1 ZINC000113457084 407505903 /nfs/dbraw/zinc/50/59/03/407505903.db2.gz OGBOQMFIDZYPOL-UHFFFAOYSA-N -1 2 309.347 1.710 20 0 DDADLM CCCCc1nc(C[N@@H+]2CCC[C@@]3(C2)NC(=O)NC3=O)cs1 ZINC000192653868 408624231 /nfs/dbraw/zinc/62/42/31/408624231.db2.gz QNVDCXQMKJLDGW-HNNXBMFYSA-N -1 2 322.434 1.660 20 0 DDADLM Cn1nccc1S(=O)(=O)Nc1ccccc1CCCC(=O)[O-] ZINC000280912789 408857819 /nfs/dbraw/zinc/85/78/19/408857819.db2.gz AMFWHCXBHQTWFT-UHFFFAOYSA-N -1 2 323.374 1.628 20 0 DDADLM C[C@@H]1C[C@@H]([NH+]2CCOCC2)CN1C(=O)c1c(O)cccc1O ZINC000289388679 409259928 /nfs/dbraw/zinc/25/99/28/409259928.db2.gz PASQQOPRIWGSSC-VXGBXAGGSA-N -1 2 306.362 1.033 20 0 DDADLM COC[C@]1(C)CC[N@@H+](CC(=O)NC(=O)c2ccc(OC)cc2)C1 ZINC000296581217 226016832 /nfs/dbraw/zinc/01/68/32/226016832.db2.gz DTXUYWVRCCHGNQ-QGZVFWFLSA-N -1 2 320.389 1.310 20 0 DDADLM C[C@@H](CCN1CC[NH+](C)CC1)Nc1nc(C(C)(C)C)ns1 ZINC000489903030 421179427 /nfs/dbraw/zinc/17/94/27/421179427.db2.gz XKVXWPLYERJLFP-LBPRGKRZSA-N -1 2 311.499 1.695 20 0 DDADLM C[C@@H](COCC(F)(F)F)NC(=O)c1cccc2[nH]nnc21 ZINC000527355231 421380761 /nfs/dbraw/zinc/38/07/61/421380761.db2.gz QYMZBKHFRHRSGO-ZETCQYMHSA-N -1 2 302.256 1.655 20 0 DDADLM C[C@@H]1OCC[C@@]12C[N@H+](Cc1cc(=O)[nH]c(C3CC3)n1)CCO2 ZINC000573542119 421976352 /nfs/dbraw/zinc/97/63/52/421976352.db2.gz RNPQJLAFFGZLEL-MEDUHNTESA-N -1 2 305.378 1.439 20 0 DDADLM CC(C)C[C@H](NC(=O)c1ccc(-c2nc(=O)o[nH]2)cc1)C(=O)[O-] ZINC000574811567 422186358 /nfs/dbraw/zinc/18/63/58/422186358.db2.gz ZSZSJUHLFSXJOJ-NSHDSACASA-N -1 2 319.317 1.259 20 0 DDADLM CC(C)[C@@H](Nc1cc(N[C@@H](C(=O)[O-])C(C)C)[nH+]cn1)C(=O)[O-] ZINC000662878633 424796464 /nfs/dbraw/zinc/79/64/64/424796464.db2.gz XETQHJUCNWOTAA-VXGBXAGGSA-N -1 2 310.354 1.519 20 0 DDADLM CC(C)(C)CC[C@@H](NS(=O)(=O)CC(F)(F)F)C(=O)[O-] ZINC000563572409 307975856 /nfs/dbraw/zinc/97/58/56/307975856.db2.gz VPMXACDPMYHCCX-SSDOTTSWSA-N -1 2 305.318 1.748 20 0 DDADLM CCc1ccccc1N1CC(=O)C(C(=O)N(C)CC(=O)[O-])=N1 ZINC000582300711 326008271 /nfs/dbraw/zinc/00/82/71/326008271.db2.gz AACAQVKTCIOFPF-UHFFFAOYSA-N -1 2 303.318 1.297 20 0 DDADLM CCc1ccc(O)c(C(=O)N(C)[C@@H]2CC[N@H+]3CCO[C@H]2C3)c1 ZINC000452624215 484160202 /nfs/dbraw/zinc/16/02/02/484160202.db2.gz ZUEOXTYAZMAFQK-ZBFHGGJFSA-N -1 2 304.390 1.500 20 0 DDADLM Cc1nn(C)c(NS(=O)(=O)c2ccc(C(=O)[O-])s2)c1C ZINC000738917574 600126876 /nfs/dbraw/zinc/12/68/76/600126876.db2.gz BVPHQFRWZCZRKS-UHFFFAOYSA-N -1 2 315.376 1.597 20 0 DDADLM O=C([O-])N(CCNC(=O)c1c(O)cc(F)cc1F)C1CC1 ZINC000740438719 602065447 /nfs/dbraw/zinc/06/54/47/602065447.db2.gz BNOUADODPUWXTR-UHFFFAOYSA-N -1 2 300.261 1.543 20 0 DDADLM CCc1nc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2C)no1 ZINC000833675003 605305499 /nfs/dbraw/zinc/30/54/99/605305499.db2.gz KVHHMLOCAWCINE-UHFFFAOYSA-N -1 2 311.319 1.439 20 0 DDADLM COc1ncc(S(=O)(=O)N[C@@H]2C[C@@H](C)[N@@H+](C3CC3)C2)s1 ZINC000820794250 704331791 /nfs/dbraw/zinc/33/17/91/704331791.db2.gz UFPUBYOEJZCPJD-RKDXNWHRSA-N -1 2 317.436 1.055 20 0 DDADLM Cc1cc(N[C@H]2CCN(c3cc(=O)[nH]cn3)C2)nc(C2CC2)[nH+]1 ZINC000897349581 708301448 /nfs/dbraw/zinc/30/14/48/708301448.db2.gz WKANOOVFPUENCY-LBPRGKRZSA-N -1 2 312.377 1.849 20 0 DDADLM O=C([O-])C(F)(F)CNS(=O)(=O)C1=Cc2ccccc2OC1 ZINC000906000396 712216634 /nfs/dbraw/zinc/21/66/34/712216634.db2.gz WPKQSWNJSZVIBF-UHFFFAOYSA-N -1 2 319.285 1.059 20 0 DDADLM Cc1nc2c(c(=O)[nH]1)C[N@H+](CCC(=O)OCc1ccccc1)C2 ZINC000931314454 714063704 /nfs/dbraw/zinc/06/37/04/714063704.db2.gz AWLZDPUIUQOURP-UHFFFAOYSA-N -1 2 313.357 1.940 20 0 DDADLM O=C([O-])C(F)(F)C(F)(F)C(=O)Nc1cc(=O)[nH]c(Cl)n1 ZINC001180171150 779652203 /nfs/dbraw/zinc/65/22/03/779652203.db2.gz RQFZTGRJBRWYOT-UHFFFAOYSA-N -1 2 317.582 1.129 20 0 DDADLM O=S(=O)(CC(F)(F)F)N[C@@H]1CC[N@@H+](C2CCCC2)C1 ZINC000355845499 898556962 /nfs/dbraw/zinc/55/69/62/898556962.db2.gz PKEUCUKNJAZNKM-SECBINFHSA-N -1 2 300.346 1.485 20 0 DDADLM CCn1cc(S(=O)(=O)Nc2cnc(C)nc2)cc1C(=O)[O-] ZINC000271060839 539278259 /nfs/dbraw/zinc/27/82/59/539278259.db2.gz LCXNMRSILXATHP-UHFFFAOYSA-N -1 2 310.335 1.105 20 0 DDADLM O=C([O-])[C@@H](Cc1ccccc1)NS(=O)(=O)CC(F)(F)F ZINC000262591658 304094563 /nfs/dbraw/zinc/09/45/63/304094563.db2.gz FJTONJNYEKHYMK-SECBINFHSA-N -1 2 311.281 1.164 20 0 DDADLM CC(=O)c1ccc(C(=O)N2CC[N@H+](C[C@H](C)O)C[C@H]2C)cc1O ZINC000613656769 361507676 /nfs/dbraw/zinc/50/76/76/361507676.db2.gz UPMCPNOQOCHILJ-NEPJUHHUSA-N -1 2 320.389 1.122 20 0 DDADLM Cc1n[nH]c(C)c1S(=O)(=O)Nc1cc(F)ccc1C(=O)[O-] ZINC000021014372 182260671 /nfs/dbraw/zinc/26/06/71/182260671.db2.gz REFHMZBDHJGRMP-UHFFFAOYSA-N -1 2 313.310 1.665 20 0 DDADLM Cc1c(S(=O)(=O)Nc2cccc(CC(=O)[O-])c2)cnn1C ZINC000336848601 249255152 /nfs/dbraw/zinc/25/51/52/249255152.db2.gz LKDPXBSRRMLLKX-UHFFFAOYSA-N -1 2 309.347 1.156 20 0 DDADLM CCn1cc(S(=O)(=O)Nc2cncc(C(=O)[O-])c2)nc1C ZINC000062947170 184261696 /nfs/dbraw/zinc/26/16/96/184261696.db2.gz JBZMRAPPFWXMJG-UHFFFAOYSA-N -1 2 310.335 1.105 20 0 DDADLM Cc1nn(C)cc1S(=O)(=O)Nc1ccc(C(=O)[O-])c(F)c1 ZINC000352443229 285053640 /nfs/dbraw/zinc/05/36/40/285053640.db2.gz GUNJOKQKUIAXMW-UHFFFAOYSA-N -1 2 313.310 1.367 20 0 DDADLM O=C([N-]O[C@H]1CCCCO1)C1=NN(c2ccccc2F)CC1=O ZINC000104151115 407348385 /nfs/dbraw/zinc/34/83/85/407348385.db2.gz CPNTUDASIRCIIT-ZDUSSCGKSA-N -1 2 321.308 1.905 20 0 DDADLM CC[C@@H](Cc1ccc(NS(=O)(=O)c2cn[nH]c2)cc1)C(=O)[O-] ZINC000184900440 408714334 /nfs/dbraw/zinc/71/43/34/408714334.db2.gz HPFPKMUKARUNJC-NSHDSACASA-N -1 2 323.374 1.864 20 0 DDADLM CCCOc1cccc(C[N@@H+]2CCN3C(=O)NC(=O)[C@@H]3C2)c1 ZINC000354186702 409727196 /nfs/dbraw/zinc/72/71/96/409727196.db2.gz AAHSTZVYRFCANJ-AWEZNQCLSA-N -1 2 303.362 1.211 20 0 DDADLM CC(C)n1cnc(S(=O)(=O)NCCNc2cccc[nH+]2)c1 ZINC000338227268 409816576 /nfs/dbraw/zinc/81/65/76/409816576.db2.gz PCMWXEPVMAHNBE-UHFFFAOYSA-N -1 2 309.395 1.249 20 0 DDADLM O=S(=O)(NC[C@H]1C[N@@H+]2CCCC[C@H]2CO1)c1cccs1 ZINC000371283433 418774103 /nfs/dbraw/zinc/77/41/03/418774103.db2.gz JHSMAJOCYFFQNU-RYUDHWBXSA-N -1 2 316.448 1.280 20 0 DDADLM C[C@H](C(F)(F)F)S(=O)(=O)NCC1(CC(=O)[O-])CCC1 ZINC000548264266 421415209 /nfs/dbraw/zinc/41/52/09/421415209.db2.gz ZYHRMBADNHRBBT-SSDOTTSWSA-N -1 2 303.302 1.502 20 0 DDADLM O=C(C[NH2+][C@@H](c1ccc(F)c(Cl)c1)C1CC1)Nc1nn[nH]n1 ZINC000556820404 421741791 /nfs/dbraw/zinc/74/17/91/421741791.db2.gz QZJMYDRBIIMGPZ-GFCCVEGCSA-N -1 2 324.747 1.672 20 0 DDADLM O=C(C[NH2+][C@H](c1ccc(F)c(Cl)c1)C1CC1)Nc1nn[nH]n1 ZINC000556820407 421742432 /nfs/dbraw/zinc/74/24/32/421742432.db2.gz QZJMYDRBIIMGPZ-LBPRGKRZSA-N -1 2 324.747 1.672 20 0 DDADLM C[C@@H](CNC(=O)N=c1ncn(C(C)(C)C)[nH]1)[N@@H+]1CCCC[C@@H]1C ZINC000542433576 421822163 /nfs/dbraw/zinc/82/21/63/421822163.db2.gz PPPIHTZKUUFNND-STQMWFEESA-N -1 2 322.457 1.839 20 0 DDADLM CC[C@H](C(=O)[O-])N(C)C(=O)c1c[nH]c2cc(OC)ccc2c1=O ZINC000653461631 423485773 /nfs/dbraw/zinc/48/57/73/423485773.db2.gz DJUGGYLBOLNAAY-CYBMUJFWSA-N -1 2 318.329 1.472 20 0 DDADLM C[C@H]1C[C@H](NC(=O)c2cccc(-c3nc(=O)o[nH]3)c2)CC[N@@H+]1C ZINC000669182119 485408044 /nfs/dbraw/zinc/40/80/44/485408044.db2.gz JDKJUABQEDKFKQ-GXFFZTMASA-N -1 2 316.361 1.242 20 0 DDADLM CC[C@H]1CN(C(C)=O)CC[C@@H]1NC(=O)c1cccc2[nH]nnc21 ZINC000682163202 485509817 /nfs/dbraw/zinc/50/98/17/485509817.db2.gz BQZFKDYDBJKGIY-AAEUAGOBSA-N -1 2 315.377 1.335 20 0 DDADLM Cn1ncc2c1nc(C[N@@H+]1CCS[C@H]3CCCC[C@H]31)[nH]c2=O ZINC000674506656 485657310 /nfs/dbraw/zinc/65/73/10/485657310.db2.gz ITLXEXFRZHLKCI-NEPJUHHUSA-N -1 2 319.434 1.929 20 0 DDADLM Cc1ccc2c([n-]cc(C(=O)NCCCCC(=O)[O-])c2=O)[nH+]1 ZINC000821103894 598170788 /nfs/dbraw/zinc/17/07/88/598170788.db2.gz UERIAPPJSCJHIU-UHFFFAOYSA-N -1 2 303.318 1.629 20 0 DDADLM Cc1ccc2c(n1)[nH]cc(C(=O)NCCCCC(=O)[O-])c2=O ZINC000821103894 598170789 /nfs/dbraw/zinc/17/07/89/598170789.db2.gz UERIAPPJSCJHIU-UHFFFAOYSA-N -1 2 303.318 1.629 20 0 DDADLM COc1ccccc1S(=O)(=O)Nc1cnccc1C(=O)[O-] ZINC000079701165 600514198 /nfs/dbraw/zinc/51/41/98/600514198.db2.gz GICXTQINMXZTSI-UHFFFAOYSA-N -1 2 308.315 1.589 20 0 DDADLM CC(C)c1ccccc1NS(=O)(=O)c1cnn(CC(=O)[O-])c1 ZINC000314339774 600673452 /nfs/dbraw/zinc/67/34/52/600673452.db2.gz MMMIJHCNIZNMNO-UHFFFAOYSA-N -1 2 323.374 1.892 20 0 DDADLM N=C1NC(=O)C(CC(=O)Nc2ccc(CCC(=O)[O-])cc2)S1 ZINC000833089320 600878500 /nfs/dbraw/zinc/87/85/00/600878500.db2.gz MMTNQLMESHTZJA-SNVBAGLBSA-N -1 2 321.358 1.199 20 0 DDADLM CCc1nnc(NS(=O)(=O)c2ccc(C(=O)[O-])cc2)s1 ZINC000232264065 601348130 /nfs/dbraw/zinc/34/81/30/601348130.db2.gz ZRQHGQWSSNKLAV-UHFFFAOYSA-N -1 2 313.360 1.600 20 0 DDADLM CCn1cc(S(=O)(=O)Nc2cccc(CNC(=O)[O-])c2)cn1 ZINC000739569653 602655271 /nfs/dbraw/zinc/65/52/71/602655271.db2.gz DTBYKMYUXWWUHO-UHFFFAOYSA-N -1 2 324.362 1.471 20 0 DDADLM COc1cc(NS(=O)(=O)c2ccc(C)c(C(=O)[O-])c2)ncn1 ZINC000833728906 605264659 /nfs/dbraw/zinc/26/46/59/605264659.db2.gz DMXJOPRIGWHTIA-UHFFFAOYSA-N -1 2 323.330 1.293 20 0 DDADLM CC(C)(C)c1nc(NS(=O)(=O)c2c[nH]c(C(=O)[O-])c2)no1 ZINC000833451160 605585296 /nfs/dbraw/zinc/58/52/96/605585296.db2.gz RXEKVTLFQYAVGV-UHFFFAOYSA-N -1 2 314.323 1.194 20 0 DDADLM Cc1ccccc1-c1nc(C(=O)Nn2c(=O)[n-][nH]c2=O)cs1 ZINC000816730635 702167591 /nfs/dbraw/zinc/16/75/91/702167591.db2.gz IHYVIXQJSFPFQJ-UHFFFAOYSA-N -1 2 317.330 1.505 20 0 DDADLM COc1cnc([C@H]2CCC[N@@H+]2Cc2ccn(C)c(=O)c2)[nH]c1=O ZINC000934277252 714784979 /nfs/dbraw/zinc/78/49/79/714784979.db2.gz LTBPHPQLLFAMCW-GFCCVEGCSA-N -1 2 316.361 1.227 20 0 DDADLM Cc1c(NS(=O)(=O)c2ccc(C)c(C(=O)[O-])c2)ncn1C ZINC001184666914 744080222 /nfs/dbraw/zinc/08/02/22/744080222.db2.gz CYQVJDSYUMPVMZ-UHFFFAOYSA-N -1 2 309.347 1.536 20 0 DDADLM Cc1[nH]nc(C(=O)NC[C@@H](Cc2ccccc2)[NH+](C)C)c1[O-] ZINC001361865368 882527721 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ZINC000669182123 485408005 /nfs/dbraw/zinc/40/80/05/485408005.db2.gz JDKJUABQEDKFKQ-ZWNOBZJWSA-N -1 2 316.361 1.242 20 0 DDADLM O=C([O-])N1CCC(CNC(=O)c2c(O)cc(F)cc2F)CC1 ZINC000740418432 602032649 /nfs/dbraw/zinc/03/26/49/602032649.db2.gz HZUQLAOTJAVRDG-UHFFFAOYSA-N -1 2 314.288 1.790 20 0 DDADLM O=C([O-])C[C@@H]1CN(C(=O)c2cc(F)cc(Cl)c2O)CCO1 ZINC000833218168 604304506 /nfs/dbraw/zinc/30/45/06/604304506.db2.gz UGXRDACELIZRGV-MRVPVSSYSA-N -1 2 317.700 1.500 20 0 DDADLM O=C([O-])N[C@H](CCC(=O)OCc1n[nH]c(=O)[nH]1)c1ccccc1 ZINC000834136829 605954992 /nfs/dbraw/zinc/95/49/92/605954992.db2.gz HJOYCHXUEKSJRM-SNVBAGLBSA-N -1 2 320.305 1.343 20 0 DDADLM O=C([N-][C@@H]1CCC[C@H](CNC(=O)C(F)(F)F)C1)C(F)(F)F ZINC000732161631 699548715 /nfs/dbraw/zinc/54/87/15/699548715.db2.gz HOGCXKTXGGTDTK-NKWVEPMBSA-N -1 2 320.233 1.902 20 0 DDADLM O=C1[C@@H]([N@H+]2CC=CCC2)CCN1c1sccc1-c1nn[nH]n1 ZINC000826476540 705804550 /nfs/dbraw/zinc/80/45/50/705804550.db2.gz JZWHBFYETAZDAU-NSHDSACASA-N -1 2 316.390 1.295 20 0 DDADLM CCOC(=O)[C@@H]1[C@@H]2CC[N@H+](Cc3nc(CC)cc(=O)[nH]3)C[C@@H]21 ZINC000932059754 714249141 /nfs/dbraw/zinc/24/91/41/714249141.db2.gz JHKBDVHDJQFCJQ-TYNCELHUSA-N -1 2 305.378 1.376 20 0 DDADLM CCOc1ncccc1NS(=O)(=O)c1ccccc1C(=O)[O-] ZINC001198740316 747586099 /nfs/dbraw/zinc/58/60/99/747586099.db2.gz CZOGLIMGBFTXAK-UHFFFAOYSA-N -1 2 322.342 1.979 20 0 DDADLM CCc1nocc1C[N@@H+]1CC[C@H](NC(=O)c2ccccc2O)C1 ZINC001010275144 753727418 /nfs/dbraw/zinc/72/74/18/753727418.db2.gz YGFNLQBFRQXYGQ-ZDUSSCGKSA-N -1 2 315.373 1.947 20 0 DDADLM CCOC(=O)c1c(C)cc(NCCOP(=O)([O-])[O-])[nH+]c1C ZINC001157792225 864145421 /nfs/dbraw/zinc/14/54/21/864145421.db2.gz YASCBKGAGWMXNS-UHFFFAOYSA-N -1 2 318.266 1.396 20 0 DDADLM O=C(N=c1[nH]cnn2cccc12)c1c(O)cc2ccccc2c1[O-] ZINC001154022834 864330775 /nfs/dbraw/zinc/33/07/75/864330775.db2.gz GAOAVPAIOSDZNN-UHFFFAOYSA-N -1 2 320.308 1.968 20 0 DDADLM C[C@H](F)CC[NH+]1CC(CCO)(NC(=O)c2ccccc2O)C1 ZINC001378261678 874572328 /nfs/dbraw/zinc/57/23/28/874572328.db2.gz KDXMYNMFJJAXIG-LBPRGKRZSA-N -1 2 310.369 1.307 20 0 DDADLM CC1=C[C@@H](Oc2ccc(O[P@@](=O)([O-])O)cc2)CC(=O)O1 ZINC001234338976 887882027 /nfs/dbraw/zinc/88/20/27/887882027.db2.gz MSHJMABWSQSAKM-LLVKDONJSA-N -1 2 300.203 1.756 20 0 DDADLM CC1=C[C@@H](Oc2ccc(O[P@](=O)([O-])O)cc2)CC(=O)O1 ZINC001234338976 887882040 /nfs/dbraw/zinc/88/20/40/887882040.db2.gz MSHJMABWSQSAKM-LLVKDONJSA-N -1 2 300.203 1.756 20 0 DDADLM C[N@@H+](Cc1cc(O)ccc1Cl)C[C@H]1CCS(=O)(=O)C1 ZINC000625183060 366762519 /nfs/dbraw/zinc/76/25/19/366762519.db2.gz KGIZLZWHSULBQM-SNVBAGLBSA-N -1 2 303.811 1.912 20 0 DDADLM COc1ccc(S(=O)(=O)NC[C@H]2C[C@H]2C)cc1CC(=O)[O-] ZINC000273722991 211007803 /nfs/dbraw/zinc/00/78/03/211007803.db2.gz QVHBMJNKEHSZIN-MWLCHTKSSA-N -1 2 313.375 1.257 20 0 DDADLM COCC1=CC[N@H+](CC(=O)NC(=O)c2ccc(OC)cc2)CC1 ZINC000185859317 407520101 /nfs/dbraw/zinc/52/01/01/407520101.db2.gz UXJDIIBTNMIIJB-UHFFFAOYSA-N -1 2 318.373 1.230 20 0 DDADLM Cc1c(S(=O)(=O)Nc2ccc(C(=O)[O-])c(F)c2)cnn1C ZINC000314164339 164013257 /nfs/dbraw/zinc/01/32/57/164013257.db2.gz OCDGRUCDXXSVKQ-UHFFFAOYSA-N -1 2 313.310 1.367 20 0 DDADLM Cc1nn(C(C)(C)C)c(C)c1C[N@H+]1CCN2C(=O)NC(=O)[C@H]2C1 ZINC000329567476 410364283 /nfs/dbraw/zinc/36/42/83/410364283.db2.gz LECVNCMDIMLHLQ-CYBMUJFWSA-N -1 2 319.409 1.831 20 0 DDADLM Cc1ccc(-c2[nH][nH]c(=NC(=O)[C@@H]3CC[N@H+](C)[C@@H]3C)c2C)o1 ZINC000648928872 423547466 /nfs/dbraw/zinc/54/74/66/423547466.db2.gz DSGRRFBPJGSXMK-VXGBXAGGSA-N -1 2 302.378 1.987 20 0 DDADLM CC[C@H](NC(C)=O)C(=O)Nc1nc(-c2ccccc2F)n[nH]1 ZINC000639667779 423644532 /nfs/dbraw/zinc/64/45/32/423644532.db2.gz CGPMOVROLAGIBB-NSHDSACASA-N -1 2 305.313 1.464 20 0 DDADLM Cc1sc(C(=O)[O-])cc1S(=O)(=O)Nc1cnc(C)nc1 ZINC000384144032 483965012 /nfs/dbraw/zinc/96/50/12/483965012.db2.gz FDHPIYONWNTUDY-UHFFFAOYSA-N -1 2 313.360 1.654 20 0 DDADLM CC(C)(CO)O[N-]C(=O)C1=NN(c2ccccc2F)CC1=O ZINC000297317309 527212661 /nfs/dbraw/zinc/21/26/61/527212661.db2.gz VWIQPRXEAHZTCZ-UHFFFAOYSA-N -1 2 309.297 1.149 20 0 DDADLM COc1ncccc1NS(=O)(=O)c1ccc(C(=O)[O-])c(C)c1 ZINC000336861723 536903791 /nfs/dbraw/zinc/90/37/91/536903791.db2.gz AEVQRBRGWUPRAG-UHFFFAOYSA-N -1 2 322.342 1.898 20 0 DDADLM Cc1cc(NS(=O)(=O)c2ccnn2C)sc1C(=O)[O-] ZINC000124114289 600093550 /nfs/dbraw/zinc/09/35/50/600093550.db2.gz GKCSAGGIMUELST-UHFFFAOYSA-N -1 2 301.349 1.289 20 0 DDADLM CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)C(C)(C)NC(=O)[O-] ZINC000737496947 600152930 /nfs/dbraw/zinc/15/29/30/600152930.db2.gz SXBQZPZIOOKWIM-UHFFFAOYSA-N -1 2 324.362 1.402 20 0 DDADLM CCc1cnc(NS(=O)(=O)c2csnc2C(=O)[O-])s1 ZINC000830298852 601768909 /nfs/dbraw/zinc/76/89/09/601768909.db2.gz HNLLQVRMWNSXIV-UHFFFAOYSA-N -1 2 319.389 1.661 20 0 DDADLM O=C([O-])c1c(F)cccc1S(=O)(=O)Nc1ccc(F)cn1 ZINC000833294536 601848182 /nfs/dbraw/zinc/84/81/82/601848182.db2.gz IVCUPWVSTIBUGJ-UHFFFAOYSA-N -1 2 314.269 1.859 20 0 DDADLM N=C1NC(=O)C(CC(=O)Nc2ccc(C(=O)[O-])c(F)c2)S1 ZINC000833089374 601878900 /nfs/dbraw/zinc/87/89/00/601878900.db2.gz OUEZHGCYNIBDJB-MRVPVSSYSA-N -1 2 311.294 1.019 20 0 DDADLM Cc1ccc2c([n-]cc(C(=O)NCCCNC(=O)[O-])c2=O)[nH+]1 ZINC000740152064 602406495 /nfs/dbraw/zinc/40/64/95/602406495.db2.gz BJCNYWOSWOHPCP-UHFFFAOYSA-N -1 2 304.306 1.031 20 0 DDADLM O=C([O-])N1CCC(OC(=O)c2cc(-c3ccco3)n[nH]2)CC1 ZINC000834282623 605729746 /nfs/dbraw/zinc/72/97/46/605729746.db2.gz VAUMMEUNWGXSGN-UHFFFAOYSA-N -1 2 305.290 1.969 20 0 DDADLM CC(=O)N1CC[N@H+](Cc2ccc(F)c(-c3nn[nH]n3)c2)[C@H](C)C1 ZINC000819796863 606913031 /nfs/dbraw/zinc/91/30/31/606913031.db2.gz QCPZLRIKYOIGLW-SNVBAGLBSA-N -1 2 318.356 1.058 20 0 DDADLM Cn1cc(NS(=O)(=O)c2cc(C(=O)[O-])cc(F)c2F)cn1 ZINC000125693976 696755196 /nfs/dbraw/zinc/75/51/96/696755196.db2.gz IUCGMBDQIVPBJZ-UHFFFAOYSA-N -1 2 317.273 1.197 20 0 DDADLM O=C(Nn1c(=O)[n-][nH]c1=O)c1ccc(-c2ccccc2Cl)o1 ZINC000816733636 702169025 /nfs/dbraw/zinc/16/90/25/702169025.db2.gz GAWDJMMGEAIMEP-UHFFFAOYSA-N -1 2 320.692 1.987 20 0 DDADLM C[C@@H](C(F)(F)F)S(=O)(=O)N[C@@H]1C[C@@H](C(=O)[O-])CC[C@H]1C ZINC000871770887 707195405 /nfs/dbraw/zinc/19/54/05/707195405.db2.gz OSFBBPIEYSGTAM-RYPBNFRJSA-N -1 2 317.329 1.746 20 0 DDADLM Cn1nccc1C[N@@H+]1CC[C@H](NC(=O)c2ccccc2O)C1 ZINC001010274183 753727223 /nfs/dbraw/zinc/72/72/23/753727223.db2.gz UZCVRVLZZRGLPV-LBPRGKRZSA-N -1 2 300.362 1.130 20 0 DDADLM CO[C@@H](C)CO[C@H](C)COc1ccc(O[P@@](=O)([O-])O)cc1 ZINC001234337267 887881752 /nfs/dbraw/zinc/88/17/52/887881752.db2.gz YRPUTLIUPKGXNT-WDEREUQCSA-N -1 2 320.278 1.977 20 0 DDADLM CO[C@@H](C)CO[C@H](C)COc1ccc(O[P@](=O)([O-])O)cc1 ZINC001234337267 887881760 /nfs/dbraw/zinc/88/17/60/887881760.db2.gz YRPUTLIUPKGXNT-WDEREUQCSA-N -1 2 320.278 1.977 20 0 DDADLM CCn1nnc2c1[C@H](COC)C[N@H+](CC1OC=CC1=S)C2 ZINC001237176073 889527541 /nfs/dbraw/zinc/52/75/41/889527541.db2.gz FMXUBHOYXYUWMU-JTQLQIEISA-N -1 2 308.407 1.926 20 0 DDADLM O=S(=O)(N[C@@H]1C[NH2+]CC1(F)F)c1csc2ccccc21 ZINC001238882680 890380941 /nfs/dbraw/zinc/38/09/41/890380941.db2.gz QJDJKFGXZWJFNH-LLVKDONJSA-N -1 2 318.370 1.787 20 0 DDADLM COc1nc(OC)c(-c2ccc([P@@](=O)([O-])O)cc2)cc1C ZINC001245797801 892248039 /nfs/dbraw/zinc/24/80/39/892248039.db2.gz ZKPPMLSOIKLSFQ-UHFFFAOYSA-N -1 2 309.258 1.877 20 0 DDADLM COc1nc(OC)c(-c2ccc([P@](=O)([O-])O)cc2)cc1C ZINC001245797801 892248054 /nfs/dbraw/zinc/24/80/54/892248054.db2.gz ZKPPMLSOIKLSFQ-UHFFFAOYSA-N -1 2 309.258 1.877 20 0 DDADLM CC(C)[N@H+]1CC[C@H](NS(=O)(=O)c2cc(F)c(F)cc2F)C1 ZINC001259042491 898436964 /nfs/dbraw/zinc/43/69/64/898436964.db2.gz VMWPJVADQDVHMD-VIFPVBQESA-N -1 2 322.352 1.865 20 0 DDADLM CC(=O)c1nn(C)cc1NS(=O)(=O)c1ccc(C(=O)[O-])cc1 ZINC001260221961 899096628 /nfs/dbraw/zinc/09/66/28/899096628.db2.gz CYCDPXKLWDWSEE-UHFFFAOYSA-N -1 2 323.330 1.122 20 0 DDADLM Cc1noc(C)c1NS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1 ZINC001260392844 899134398 /nfs/dbraw/zinc/13/43/98/899134398.db2.gz SCBCQGNDUSHZKC-UHFFFAOYSA-N -1 2 312.303 1.496 20 0 DDADLM O=C1N=NC([C@@H]2CCC[N@@H+](Cc3cc(=O)[nH]c(C4CC4)n3)C2)O1 ZINC000459433999 233191696 /nfs/dbraw/zinc/19/16/96/233191696.db2.gz CFYBGRHEINCUIY-SNVBAGLBSA-N -1 2 317.349 1.528 20 0 DDADLM O=C([O-])c1cc(S(=O)(=O)Nc2cnn(CC3CC3)c2)c[nH]1 ZINC000608343517 360161079 /nfs/dbraw/zinc/16/10/79/360161079.db2.gz BWRHFILAFMTRLZ-UHFFFAOYSA-N -1 2 310.335 1.120 20 0 DDADLM C[C@H](CC[NH+]1CCN(C)CC1)NC(=O)c1c(O)cccc1F ZINC000185953264 407551497 /nfs/dbraw/zinc/55/14/97/407551497.db2.gz PBXWQLMASRCLMO-GFCCVEGCSA-N -1 2 309.385 1.287 20 0 DDADLM Cc1ncc(S(=O)(=O)Nc2ccc(C(=O)[O-])c(O)c2)s1 ZINC000229619147 407667612 /nfs/dbraw/zinc/66/76/12/407667612.db2.gz NZVZAULBTIVJQE-UHFFFAOYSA-N -1 2 314.344 1.656 20 0 DDADLM C[C@@H]1CN(C(=O)C2=NN(c3ccccc3)CC2=O)C[C@H]1C(=O)[O-] ZINC000263161346 408042183 /nfs/dbraw/zinc/04/21/83/408042183.db2.gz IJCKRVGKBPHJNN-ZYHUDNBSSA-N -1 2 315.329 1.371 20 0 DDADLM CCCCc1nc(C[N@@H+]2CCC[C@]3(C2)NC(=O)NC3=O)cs1 ZINC000192653854 408624391 /nfs/dbraw/zinc/62/43/91/408624391.db2.gz QNVDCXQMKJLDGW-OAHLLOKOSA-N -1 2 322.434 1.660 20 0 DDADLM CCOc1ccncc1S(=O)(=O)NCCCn1cc[nH+]c1 ZINC000295143796 409342071 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O=C(Nc1nc(-c2ccccc2F)n[nH]1)[C@@H]1C[C@]12CCOC2 ZINC000368779473 301088519 /nfs/dbraw/zinc/08/85/19/301088519.db2.gz LZBUCAPSFWUPCW-BONVTDFDSA-N -1 2 302.309 1.976 20 0 DDADLM Cc1cccc2c1OC[C@@H](NC(=O)c1cccc3[nH]nnc31)C2 ZINC000577011697 308356481 /nfs/dbraw/zinc/35/64/81/308356481.db2.gz FINZPNKYJLQCOY-LBPRGKRZSA-N -1 2 308.341 2.000 20 0 DDADLM CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)NCCC(=O)[O-] ZINC000818475619 597225408 /nfs/dbraw/zinc/22/54/08/597225408.db2.gz NHKADUMLLNSJSJ-UHFFFAOYSA-N -1 2 310.335 1.013 20 0 DDADLM Cc1n[nH]c(C)c1S(=O)(=O)Nc1ccc(CNC(=O)[O-])cc1 ZINC000738822850 600302637 /nfs/dbraw/zinc/30/26/37/600302637.db2.gz FCBCXXVAMFMTRX-UHFFFAOYSA-N -1 2 324.362 1.595 20 0 DDADLM O=C([O-])[C@H]1CC12CCN(C(=O)c1c(O)cc(F)cc1F)CC2 ZINC000739528764 600319874 /nfs/dbraw/zinc/31/98/74/600319874.db2.gz XGZXXDXFOUFYQR-SECBINFHSA-N -1 2 311.284 1.997 20 0 DDADLM Cn1cc(NS(=O)(=O)c2cc(F)c(F)c(C(=O)[O-])c2)cn1 ZINC000080308559 601834976 /nfs/dbraw/zinc/83/49/76/601834976.db2.gz 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c1cc(-c2nn[nH]n2)ccc1Nc1ccc(N2CCOCC2)[nH+]c1 ZINC001175424923 777785033 /nfs/dbraw/zinc/78/50/33/777785033.db2.gz IYHHCMNWNNHIJB-UHFFFAOYSA-N -1 2 323.360 1.842 20 0 DDADLM CCn1c(-c2n[nH]c(Cl)n2)nnc1N(C)Cc1ccn(C)n1 ZINC001339275052 870431613 /nfs/dbraw/zinc/43/16/13/870431613.db2.gz PSZDZICKOFFWOB-UHFFFAOYSA-N -1 2 321.776 1.106 20 0 DDADLM CCOC(=O)c1nonc1Nc1cc(CC(=O)[O-])ccc1F ZINC001216677033 877015942 /nfs/dbraw/zinc/01/59/42/877015942.db2.gz PLKYVAQVPSWVCY-UHFFFAOYSA-N -1 2 309.253 1.756 20 0 DDADLM Cc1cc(Cl)ccc1-c1nnc([C@@H]([NH3+])Cc2nn[nH]n2)o1 ZINC001217693996 877270919 /nfs/dbraw/zinc/27/09/19/877270919.db2.gz SELBYHCRHULAKI-VIFPVBQESA-N -1 2 305.729 1.454 20 0 DDADLM CCOC(=O)c1n[nH]c([C@H](C)Nc2nc(C)[nH+]c(C)c2C)n1 ZINC001363154379 885596125 /nfs/dbraw/zinc/59/61/25/885596125.db2.gz KSIRSLFIALLOHP-VIFPVBQESA-N -1 2 304.354 1.870 20 0 DDADLM Cc1cccc(C)c1NC(=O)[C@@H](C)[N@@H+]1CC[C@@H](c2nn[nH]n2)C1 ZINC001364785558 889410710 /nfs/dbraw/zinc/41/07/10/889410710.db2.gz 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O=S(=O)(Nc1ccnn1-c1cc[nH+]cc1)c1cccnc1 ZINC000676028057 486090603 /nfs/dbraw/zinc/09/06/03/486090603.db2.gz BYKRKDYZRODNKS-UHFFFAOYSA-N -1 2 301.331 1.463 20 0 DDADLM CC=CCS(=O)(=O)[C@@H](C)C(=O)c1[nH]c(C)c(C(=O)[O-])c1C ZINC000736833889 599885298 /nfs/dbraw/zinc/88/52/98/599885298.db2.gz FXYOKHRVDJGSDW-OMMCCPJFSA-N -1 2 313.375 1.892 20 0 DDADLM CC=CCS(=O)(=O)C(C)=C(O)c1[nH]c(C)c(C(=O)[O-])c1C ZINC000736833889 599885299 /nfs/dbraw/zinc/88/52/99/599885299.db2.gz FXYOKHRVDJGSDW-OMMCCPJFSA-N -1 2 313.375 1.892 20 0 DDADLM Cn1nccc1S(=O)(=O)Nc1ccc(F)c(NC(=O)[O-])c1 ZINC000739063283 600099485 /nfs/dbraw/zinc/09/94/85/600099485.db2.gz YZOJKWJAJFHFBA-UHFFFAOYSA-N -1 2 314.298 1.450 20 0 DDADLM CC(C)c1csc(NS(=O)(=O)c2c[nH]c(C(=O)[O-])c2)n1 ZINC000049235762 600975999 /nfs/dbraw/zinc/97/59/99/600975999.db2.gz IJOCOLXUDXXDDZ-UHFFFAOYSA-N -1 2 315.376 2.094 20 0 DDADLM O=C([O-])c1nscc1NS(=O)(=O)c1ccc(F)c(F)c1 ZINC000833346398 601603426 /nfs/dbraw/zinc/60/34/26/601603426.db2.gz 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CN(C)C(=O)c1ccc(-c2ccc([P@@](=O)([O-])O)cc2)cc1 ZINC001239800643 890743521 /nfs/dbraw/zinc/74/35/21/890743521.db2.gz AMKUIRQMRKZWMQ-UHFFFAOYSA-N -1 2 305.270 1.858 20 0 DDADLM CN(C)C(=O)c1ccc(-c2ccc([P@](=O)([O-])O)cc2)cc1 ZINC001239800643 890743528 /nfs/dbraw/zinc/74/35/28/890743528.db2.gz AMKUIRQMRKZWMQ-UHFFFAOYSA-N -1 2 305.270 1.858 20 0 DDADLM Cc1cc(-c2ccc([P@@](=O)([O-])O)cc2)cc2c1OCC(=O)N2 ZINC001244068453 891791237 /nfs/dbraw/zinc/79/12/37/891791237.db2.gz INBCWEYNIZFAJY-UHFFFAOYSA-N -1 2 319.253 1.796 20 0 DDADLM Cc1cc(-c2ccc([P@](=O)([O-])O)cc2)cc2c1OCC(=O)N2 ZINC001244068453 891791251 /nfs/dbraw/zinc/79/12/51/891791251.db2.gz INBCWEYNIZFAJY-UHFFFAOYSA-N -1 2 319.253 1.796 20 0 DDADLM Cc1cc(C(=O)N(C)CCC(C)C)[nH]c2nc(=O)[n-]c(=O)c1-2 ZINC000173890595 539227713 /nfs/dbraw/zinc/22/77/13/539227713.db2.gz YEHXUCQFAIUMJV-UHFFFAOYSA-N -1 2 304.350 1.450 20 0 DDADLM CCc1ncc(NS(=O)(=O)c2cccc(C(=O)[O-])c2)cn1 ZINC000446990760 529759011 /nfs/dbraw/zinc/75/90/11/529759011.db2.gz LYPLRVOBMDLPIF-UHFFFAOYSA-N -1 2 307.331 1.538 20 0 DDADLM C[C@@H](c1ccccc1)[NH+]1CCC(NC(=O)c2nc(=O)[nH][nH]2)CC1 ZINC000116454675 353990242 /nfs/dbraw/zinc/99/02/42/353990242.db2.gz KSWRRFYIUCJGQL-NSHDSACASA-N -1 2 315.377 1.053 20 0 DDADLM CC(=O)c1ccc(C(=O)N2CC[N@H+](C[C@@H](C)O)C[C@@H]2C)cc1O ZINC000613656770 361507933 /nfs/dbraw/zinc/50/79/33/361507933.db2.gz UPMCPNOQOCHILJ-NWDGAFQWSA-N -1 2 320.389 1.122 20 0 DDADLM O=C([O-])c1cc(NS(=O)(=O)c2cn[nH]c2)ccc1Cl ZINC000037744925 304226022 /nfs/dbraw/zinc/22/60/22/304226022.db2.gz VRCJWIYPDXDODP-UHFFFAOYSA-N -1 2 301.711 1.562 20 0 DDADLM Cc1nc(C)c(S(=O)(=O)NC[C@H](C)Cn2cc[nH+]c2)s1 ZINC000414455797 224339633 /nfs/dbraw/zinc/33/96/33/224339633.db2.gz BLCJMEBZJWMOSV-VIFPVBQESA-N -1 2 314.436 1.571 20 0 DDADLM O=c1cc(C[N@H+]2CCOC[C@@H](O)C2)nc(-c2ccccc2)[nH]1 ZINC000570023134 304390055 /nfs/dbraw/zinc/39/00/55/304390055.db2.gz HUZRCBFAAXLCJQ-AWEZNQCLSA-N -1 2 301.346 1.042 20 0 DDADLM Cc1cnn(C[C@@H]2C[N@H+](Cc3nc(C)ccc3O)CCO2)c1 ZINC000122376345 407299415 /nfs/dbraw/zinc/29/94/15/407299415.db2.gz FSWPMMRQVWMONA-AWEZNQCLSA-N -1 2 302.378 1.502 20 0 DDADLM COc1ccc(C(=O)[O-])cc1NS(=O)(=O)c1cccnc1 ZINC000111309644 407406537 /nfs/dbraw/zinc/40/65/37/407406537.db2.gz HPAHUVNBQWUIOQ-UHFFFAOYSA-N -1 2 308.315 1.589 20 0 DDADLM COc1ccc(C(=O)[O-])cc1NS(=O)(=O)c1c[nH]nc1C ZINC000111309660 407406638 /nfs/dbraw/zinc/40/66/38/407406638.db2.gz GCYQHQZDEHWOCV-UHFFFAOYSA-N -1 2 311.319 1.226 20 0 DDADLM CC[S@](=O)[C@H]1CCC[C@H](NC(=O)c2cccc3[nH]nnc32)C1 ZINC000188309737 407934104 /nfs/dbraw/zinc/93/41/04/407934104.db2.gz GCQYDOPSJXATEQ-GANBNBROSA-N -1 2 320.418 1.768 20 0 DDADLM Cc1cnn(C)c1C[NH+]1CCN(C(=O)c2cccc(O)c2)CC1 ZINC000289396240 409262219 /nfs/dbraw/zinc/26/22/19/409262219.db2.gz RORFBXVOQQHWTI-UHFFFAOYSA-N -1 2 314.389 1.392 20 0 DDADLM COC(=O)c1ccc([C@H](C)[N@@H+]2CCC[C@H](c3n[nH]c(=O)o3)C2)o1 ZINC000284328077 409320832 /nfs/dbraw/zinc/32/08/32/409320832.db2.gz QEJDIHBJPAMPNG-UWVGGRQHSA-N -1 2 321.333 1.683 20 0 DDADLM CCc1ccc(NS(=O)(=O)c2cnn(C)c2)c(C(=O)[O-])c1 ZINC000313825091 164011516 /nfs/dbraw/zinc/01/15/16/164011516.db2.gz LYUQMVRGKRPMID-UHFFFAOYSA-N -1 2 309.347 1.482 20 0 DDADLM COCC[NH+]1CCN(C(=O)c2ccc(C(C)C)cc2O)CC1 ZINC000298678730 410344550 /nfs/dbraw/zinc/34/45/50/410344550.db2.gz CZXLRFXCGGAVAL-UHFFFAOYSA-N -1 2 306.406 1.920 20 0 DDADLM CC[N@@H+]1CC[C@H]2CC[C@@H](C1)N2C(=O)N=c1cc(C)c(C)n[nH]1 ZINC000343566063 410534944 /nfs/dbraw/zinc/53/49/44/410534944.db2.gz YOQGIXGUBIWGMA-KGLIPLIRSA-N -1 2 303.410 1.606 20 0 DDADLM CC(=O)Nc1ccc(O)c(C(=O)N2CCc3[nH]c[nH+]c3C2)c1 ZINC000647734869 423019725 /nfs/dbraw/zinc/01/97/25/423019725.db2.gz GDQKLHRWZXLXLD-UHFFFAOYSA-N -1 2 300.318 1.272 20 0 DDADLM CC[C@@H](CS(=O)(=O)[N-]c1cc(C(C)=O)ccc1O)OC ZINC000421150425 419502817 /nfs/dbraw/zinc/50/28/17/419502817.db2.gz IREDBLGKIXRCBC-NSHDSACASA-N -1 2 301.364 1.762 20 0 DDADLM CC(C)(C)OC(=O)NC(C(=O)[N-]OCC1CC1)C(F)(F)F ZINC000495780216 421063042 /nfs/dbraw/zinc/06/30/42/421063042.db2.gz OOPCRVKUDAINJM-QMMMGPOBSA-N -1 2 312.288 1.900 20 0 DDADLM O=C(NC[C@@H](CO)Cc1ccco1)c1cccc2[nH]nnc21 ZINC000525863918 421307005 /nfs/dbraw/zinc/30/70/05/421307005.db2.gz JTTHKPHOTSBFGI-JTQLQIEISA-N -1 2 300.318 1.132 20 0 DDADLM COC(=O)[C@@H](CNC(=O)c1cccc2[nH]nnc21)c1ccccc1 ZINC000527356652 421379979 /nfs/dbraw/zinc/37/99/79/421379979.db2.gz BSBMPJRFKBCMII-ZDUSSCGKSA-N -1 2 324.340 1.645 20 0 DDADLM O=C([O-])[C@@]1(CN=c2nc(-c3ccccc3)o[nH]2)CCCOC1 ZINC000630463985 422118670 /nfs/dbraw/zinc/11/86/70/422118670.db2.gz STHYZHKZCSQMMK-OAHLLOKOSA-N -1 2 303.318 1.452 20 0 DDADLM CCc1ncc(NS(=O)(=O)c2cccc(CC(=O)[O-])c2)cn1 ZINC000357133154 298973607 /nfs/dbraw/zinc/97/36/07/298973607.db2.gz UCYHJOSFJGVSNG-UHFFFAOYSA-N -1 2 321.358 1.467 20 0 DDADLM Cc1ccc(O)c(NS(=O)(=O)c2cc(C(=O)[O-])ccc2O)c1 ZINC000362433829 300062048 /nfs/dbraw/zinc/06/20/48/300062048.db2.gz IGLYAPKRVXKBPE-UHFFFAOYSA-N -1 2 323.326 1.905 20 0 DDADLM CC1(c2nc(=NC(=O)c3ccc4oc(=O)nc-4[n-]3)s[nH]2)CC1 ZINC000529695572 303145579 /nfs/dbraw/zinc/14/55/79/303145579.db2.gz AQZZPSWMCVWOFM-UHFFFAOYSA-N -1 2 317.330 1.506 20 0 DDADLM CCc1cccc(S(=O)(=O)Nc2cnn(C)c2C(=O)[O-])c1 ZINC000540292373 303404895 /nfs/dbraw/zinc/40/48/95/303404895.db2.gz UZPXVADQMKJVHH-UHFFFAOYSA-N -1 2 309.347 1.482 20 0 DDADLM O=C(C[N@@H+]1CCC[C@@H](Cc2ccccc2)C1)Nc1nn[nH]n1 ZINC000567467331 308081513 /nfs/dbraw/zinc/08/15/13/308081513.db2.gz VHSQQWRSLRKNKC-ZDUSSCGKSA-N -1 2 300.366 1.093 20 0 DDADLM O=C(C[N@H+]1CCC[C@@H](Cc2ccccc2)C1)Nc1nn[nH]n1 ZINC000567467331 308081514 /nfs/dbraw/zinc/08/15/14/308081514.db2.gz VHSQQWRSLRKNKC-ZDUSSCGKSA-N -1 2 300.366 1.093 20 0 DDADLM COc1ccc(S(=O)(=O)Nc2cnoc2)cc1CC(=O)[O-] ZINC000678716249 485665956 /nfs/dbraw/zinc/66/59/56/485665956.db2.gz BMBIXWHAWCQRPU-UHFFFAOYSA-N -1 2 312.303 1.111 20 0 DDADLM Cn1ncc(NS(=O)(=O)c2c[nH]c(C(=O)[O-])c2)c1C(F)F ZINC000677551177 486494455 /nfs/dbraw/zinc/49/44/55/486494455.db2.gz XJUBTQCPILZVPU-UHFFFAOYSA-N -1 2 320.277 1.185 20 0 DDADLM Cc1cccc2nc(C[NH2+]Cc3ccc(-c4nn[nH]n4)o3)cn21 ZINC000822341028 599434740 /nfs/dbraw/zinc/43/47/40/599434740.db2.gz RENLKGPRDXBWLN-UHFFFAOYSA-N -1 2 309.333 1.706 20 0 DDADLM Cc1nn(C)c(NS(=O)(=O)c2cc(C(=O)[O-])cs2)c1C ZINC000738917809 600126935 /nfs/dbraw/zinc/12/69/35/600126935.db2.gz FXUUERCJOGYONH-UHFFFAOYSA-N -1 2 315.376 1.597 20 0 DDADLM CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)C1(C(=O)[O-])CC1 ZINC000262302469 698463817 /nfs/dbraw/zinc/46/38/17/698463817.db2.gz LAZKSQCFVWMNSO-UHFFFAOYSA-N -1 2 307.331 1.220 20 0 DDADLM O=C(N[C@H]1C[C@@H](C(=O)[O-])C1)c1cn[nH]c1-c1ccccc1F ZINC000868444296 702131559 /nfs/dbraw/zinc/13/15/59/702131559.db2.gz HQYGRYTTXKUWCI-DTORHVGOSA-N -1 2 303.293 1.809 20 0 DDADLM O=C([O-])[C@@H]1CCC[C@H](C(=O)N2CCC[C@@H](c3n[nH]c(=O)[nH]3)C2)C1 ZINC000842695020 702757930 /nfs/dbraw/zinc/75/79/30/702757930.db2.gz PMVGWTUARVVILH-HBNTYKKESA-N -1 2 322.365 1.107 20 0 DDADLM CC(C)(C)c1ccc(C(=O)N[C@@H](CO)Cc2c[nH+]c[nH]2)c(O)c1 ZINC001192335046 745757562 /nfs/dbraw/zinc/75/75/62/745757562.db2.gz CGFBURJHHRTGMC-CYBMUJFWSA-N -1 2 317.389 1.746 20 0 DDADLM O=C([O-])c1ccccc1S(=O)(=O)Nc1cnc(Cl)nc1 ZINC001198738983 747585440 /nfs/dbraw/zinc/58/54/40/747585440.db2.gz KGQOAPFKYGBCRS-UHFFFAOYSA-N -1 2 313.722 1.629 20 0 DDADLM Cc1n[nH]c(C(=O)N2C[C@H]3C[N@H+](C/C=C\Cl)C[C@@]3(C)C2)c1[O-] ZINC001091601974 772963210 /nfs/dbraw/zinc/96/32/10/772963210.db2.gz WASVFQUVTNDVBL-WKXDATJGSA-N -1 2 324.812 1.570 20 0 DDADLM C[N@@H+]1C[C@H]2C[C@@H](C1)N2C(=O)c1cnc2c(F)cccc2c1O ZINC001269675585 841925853 /nfs/dbraw/zinc/92/58/53/841925853.db2.gz XLQAFLPHDKSGKQ-AOOOYVTPSA-N -1 2 301.321 1.196 20 0 DDADLM O=[P@@]([O-])(O)c1ccc(NCCc2ccc3c(c2)OCO3)cc1 ZINC001162087082 867242466 /nfs/dbraw/zinc/24/24/66/867242466.db2.gz AFDKJSLKGGTBTF-UHFFFAOYSA-N -1 2 321.269 1.873 20 0 DDADLM O=[P@]([O-])(O)c1ccc(NCCc2ccc3c(c2)OCO3)cc1 ZINC001162087082 867242484 /nfs/dbraw/zinc/24/24/84/867242484.db2.gz AFDKJSLKGGTBTF-UHFFFAOYSA-N -1 2 321.269 1.873 20 0 DDADLM C[C@@H](Nc1ccc([P@@](=O)([O-])O)cc1)c1nnc2ccccn21 ZINC001162186578 867326211 /nfs/dbraw/zinc/32/62/11/867326211.db2.gz QZHMULKGJBIPQZ-SNVBAGLBSA-N -1 2 318.273 1.705 20 0 DDADLM C[C@@H](Nc1ccc([P@](=O)([O-])O)cc1)c1nnc2ccccn21 ZINC001162186578 867326227 /nfs/dbraw/zinc/32/62/27/867326227.db2.gz QZHMULKGJBIPQZ-SNVBAGLBSA-N -1 2 318.273 1.705 20 0 DDADLM CC1(C)C[N@H+](Cc2ccccc2)C[C@H](COCc2nn[n-]n2)O1 ZINC001223026815 880788351 /nfs/dbraw/zinc/78/83/51/880788351.db2.gz JLWLVWWKRUFWJD-CQSZACIVSA-N -1 2 317.393 1.396 20 0 DDADLM CC1(C)C[N@@H+](Cc2ccccc2)C[C@H](COCc2nn[n-]n2)O1 ZINC001223026815 880788357 /nfs/dbraw/zinc/78/83/57/880788357.db2.gz JLWLVWWKRUFWJD-CQSZACIVSA-N -1 2 317.393 1.396 20 0 DDADLM C[C@@H]1CN(Cc2n[nH]c(=O)[nH]2)CC[N@H+](Cc2ccccc2)C1 ZINC000451701514 231167988 /nfs/dbraw/zinc/16/79/88/231167988.db2.gz AGKKQXSHQMQFCY-ZDUSSCGKSA-N -1 2 301.394 1.464 20 0 DDADLM O=C([O-])c1ccc(F)c(S(=O)(=O)Nc2ccc(F)cn2)c1 ZINC000088248297 185243484 /nfs/dbraw/zinc/24/34/84/185243484.db2.gz RCONYIJLFAJTSE-UHFFFAOYSA-N -1 2 314.269 1.859 20 0 DDADLM Cn1cc(S(=O)(=O)Nc2cc3n(n2)CCCC3)cc1C(=O)[O-] ZINC000285199345 218329642 /nfs/dbraw/zinc/32/96/42/218329642.db2.gz WBPUTZCWZLKJNQ-UHFFFAOYSA-N -1 2 324.362 1.057 20 0 DDADLM Cc1noc(C)c1S(=O)(=O)Nc1cccc(F)c1C(=O)[O-] ZINC000035306740 406971036 /nfs/dbraw/zinc/97/10/36/406971036.db2.gz SGKCNXAASOKCII-UHFFFAOYSA-N -1 2 314.294 1.930 20 0 DDADLM Cc1cc(C)c(C[N@@H+]2CCO[C@@H](C[NH+](C)CC(=O)[O-])C2)c(C)c1 ZINC000262813969 407944959 /nfs/dbraw/zinc/94/49/59/407944959.db2.gz GDWURSCSNQZHFD-INIZCTEOSA-N -1 2 320.433 1.829 20 0 DDADLM Cc1noc([C@H]2CCCC[N@H+]2CCCOC(=O)NC(N)=O)n1 ZINC000285503087 409469408 /nfs/dbraw/zinc/46/94/08/409469408.db2.gz CTKOGHUFUQCCMS-SNVBAGLBSA-N -1 2 311.342 1.100 20 0 DDADLM Cc1nn(C)c(C)c1NS(=O)(=O)c1cccc(CC(=O)[O-])c1 ZINC000290736140 409502038 /nfs/dbraw/zinc/50/20/38/409502038.db2.gz WOAZFOJMMMTDOO-UHFFFAOYSA-N -1 2 323.374 1.465 20 0 DDADLM CCOC(=O)C1CCC(Nc2nc(CCOC)ns2)CC1 ZINC000343270273 410295141 /nfs/dbraw/zinc/29/51/41/410295141.db2.gz LQFVPQWUAAVVEX-UHFFFAOYSA-N -1 2 313.423 1.683 20 0 DDADLM O=C([O-])c1ccc(NS(=O)(=O)c2cnn3c2OCCC3)cc1 ZINC000647920072 423117004 /nfs/dbraw/zinc/11/70/04/423117004.db2.gz OUDIGNIHEVOQNS-UHFFFAOYSA-N -1 2 323.330 1.165 20 0 DDADLM COc1ccc(C(=O)N=c2nc([C@@H](C)OC)[n-]s2)c(O)c1 ZINC000436592093 420341526 /nfs/dbraw/zinc/34/15/26/420341526.db2.gz ZLLLHNPPKWWTIS-SSDOTTSWSA-N -1 2 309.347 1.634 20 0 DDADLM O=c1[nH]nc([C@@H]2CCC[N@@H+](C[C@H](O)COCc3ccco3)C2)o1 ZINC000450897598 420554118 /nfs/dbraw/zinc/55/41/18/420554118.db2.gz ABHHTARXTIGUQF-NEPJUHHUSA-N -1 2 323.349 1.125 20 0 DDADLM CCc1ccccc1N1CC(=O)C(C(=O)N[C@@H](CC)C(=O)[O-])=N1 ZINC000647254614 423915876 /nfs/dbraw/zinc/91/58/76/423915876.db2.gz BPMQDRKUUKVLQK-NSHDSACASA-N -1 2 317.345 1.733 20 0 DDADLM C[C@@H](C(F)(F)F)S(=O)(=O)N[C@@]1(C(=O)[O-])CCC(C)(C)C1 ZINC000560421960 303811438 /nfs/dbraw/zinc/81/14/38/303811438.db2.gz UUXSCDQBCWVWSA-XVKPBYJWSA-N -1 2 317.329 1.890 20 0 DDADLM CC[C@@H](C(=O)[O-])N(C)C(=O)C1=NN(c2ccc(F)cc2)CC1=O ZINC000663119819 484684014 /nfs/dbraw/zinc/68/40/14/484684014.db2.gz PHQQKKVEYROMBL-NSHDSACASA-N -1 2 321.308 1.652 20 0 DDADLM Cc1nc(NS(=O)(=O)c2csnc2C(=O)[O-])sc1C ZINC000833002578 601767800 /nfs/dbraw/zinc/76/78/00/601767800.db2.gz CJGNEEKBTDATAQ-UHFFFAOYSA-N -1 2 319.389 1.715 20 0 DDADLM Cc1ccc(C#N)cc1S(=O)(=O)Nc1cc(C(=O)[O-])ccn1 ZINC000316308394 600576092 /nfs/dbraw/zinc/57/60/92/600576092.db2.gz WXSNAMFHCOHUFI-UHFFFAOYSA-N -1 2 317.326 1.761 20 0 DDADLM CCc1cccc(C)c1NS(=O)(=O)c1cnn(CC(=O)[O-])c1 ZINC000314269656 600673362 /nfs/dbraw/zinc/67/33/62/600673362.db2.gz UKOIBPYFAFQASI-UHFFFAOYSA-N -1 2 323.374 1.639 20 0 DDADLM CCc1nc(NS(=O)(=O)c2c[nH]c(C(=O)[O-])c2)sc1C ZINC000049158653 600976309 /nfs/dbraw/zinc/97/63/09/600976309.db2.gz HNYPGQSJSFLJMC-UHFFFAOYSA-N -1 2 315.376 1.841 20 0 DDADLM Cc1nc(C)c(S(=O)(=O)Nc2ccc(C(=O)[O-])nc2)s1 ZINC000833755046 605165343 /nfs/dbraw/zinc/16/53/43/605165343.db2.gz XDOJAHINUWGAOS-UHFFFAOYSA-N 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CCc1ccccc1N1CC(=O)C(C(=O)N[C@H](C)C(=O)[O-])=N1 ZINC000515176596 302767539 /nfs/dbraw/zinc/76/75/39/302767539.db2.gz XAVLZKIONZEWRI-SECBINFHSA-N -1 2 303.318 1.343 20 0 DDADLM CC(C)C[C@H](CNS(=O)(=O)[C@@H](C)C(F)(F)F)CC(=O)[O-] ZINC000547894654 303558698 /nfs/dbraw/zinc/55/86/98/303558698.db2.gz DMVPDUIMCOQCBB-IUCAKERBSA-N -1 2 319.345 1.994 20 0 DDADLM Cn1ncc2c1[nH]cc(C(=O)N[C@@H]1CCCc3c[nH]nc31)c2=O ZINC000373320373 307184659 /nfs/dbraw/zinc/18/46/59/307184659.db2.gz UUOGJRHFZLBHCM-LLVKDONJSA-N -1 2 312.333 1.204 20 0 DDADLM CC[C@@H](NC(=O)C1=NN(c2ccc(F)cc2C)CC1=O)C(=O)[O-] ZINC000555637421 307846512 /nfs/dbraw/zinc/84/65/12/307846512.db2.gz OKGSGKFZRJJTIS-SNVBAGLBSA-N -1 2 321.308 1.618 20 0 DDADLM CCCN(CC(=O)[O-])C(=O)c1c[nH]c2nc(C)ccc2c1=O ZINC000576346563 308308319 /nfs/dbraw/zinc/30/83/19/308308319.db2.gz MNQQKQIEWFLLDJ-UHFFFAOYSA-N -1 2 303.318 1.581 20 0 DDADLM Cc1cccc(C)c1NS(=O)(=O)c1cnn(CC(=O)[O-])c1 ZINC000035651683 600671060 /nfs/dbraw/zinc/67/10/60/600671060.db2.gz 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707612993 /nfs/dbraw/zinc/61/29/93/707612993.db2.gz CIESLHUMQURJFA-DJLDLDEBSA-N -1 2 317.329 1.890 20 0 DDADLM COC(=O)c1cc(O)c(F)cc1NC(=O)[C@@H]1CCCC[N@H+]1C ZINC001178697208 779148175 /nfs/dbraw/zinc/14/81/75/779148175.db2.gz UHKCDKRDCLZWIE-LBPRGKRZSA-N -1 2 310.325 1.741 20 0 DDADLM O=C(c1c(F)ccc(O)c1F)N1CCC[C@@H](c2nn[n-]n2)C1 ZINC001362408353 883744843 /nfs/dbraw/zinc/74/48/43/883744843.db2.gz SAYNETDJYSTMAF-SSDOTTSWSA-N -1 2 309.276 1.203 20 0 DDADLM CC[C@H](C)S(=O)(=O)Nc1nc(N(C)C)[nH]c(=O)c1N=O ZINC001260726229 899229237 /nfs/dbraw/zinc/22/92/37/899229237.db2.gz MQRSDMGDFPBQDM-LURJTMIESA-N -1 2 303.344 1.186 20 0 DDADLM C[C@H](CNS(=O)(=O)c1ncc[nH]1)[N@@H+](C)Cc1ccccc1 ZINC000390820057 539511210 /nfs/dbraw/zinc/51/12/10/539511210.db2.gz VLWTZGRFKCGUMY-GFCCVEGCSA-N -1 2 308.407 1.209 20 0 DDADLM C[C@@H](CN(C)C(=O)C1=NN(c2ccccc2)CC1=O)C(=O)[O-] ZINC000263152095 295881509 /nfs/dbraw/zinc/88/15/09/295881509.db2.gz HOBSOVKFJBHYNV-JTQLQIEISA-N -1 2 303.318 1.371 20 0 DDADLM 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ZINC001162186569 867325347 /nfs/dbraw/zinc/32/53/47/867325347.db2.gz QZHMULKGJBIPQZ-JTQLQIEISA-N -1 2 318.273 1.705 20 0 DDADLM C[C@H](Nc1ccc([P@](=O)([O-])O)cc1)c1nnc2ccccn21 ZINC001162186569 867325362 /nfs/dbraw/zinc/32/53/62/867325362.db2.gz QZHMULKGJBIPQZ-JTQLQIEISA-N -1 2 318.273 1.705 20 0 DDADLM C[C@@H]1C[N@H+](C[C@@H]2CCCN2C(=O)c2ccc(O)cn2)C[C@H](C)O1 ZINC001361929861 882660520 /nfs/dbraw/zinc/66/05/20/882660520.db2.gz VGMBDTAROLLTLA-MJBXVCDLSA-N -1 2 319.405 1.501 20 0 DDADLM Cc1ccc(NC(=O)[C@@H](C)[N@@H+]2CC[C@@H](c3nn[nH]n3)C2)cc1F ZINC001365325005 890589849 /nfs/dbraw/zinc/58/98/49/890589849.db2.gz YKOWOPWNGWJBFR-GHMZBOCLSA-N -1 2 318.356 1.464 20 0 DDADLM Cc1ccc(NC(=O)[C@@H](C)[N@H+]2CC[C@@H](c3nn[nH]n3)C2)cc1F ZINC001365325005 890589863 /nfs/dbraw/zinc/58/98/63/890589863.db2.gz YKOWOPWNGWJBFR-GHMZBOCLSA-N -1 2 318.356 1.464 20 0 DDADLM Cc1cnc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2F)o1 ZINC001260208482 899091508 /nfs/dbraw/zinc/09/15/08/899091508.db2.gz OLEZXWYNTAIVMV-UHFFFAOYSA-N -1 2 300.267 1.621 20 0 DDADLM CC(C)c1nnc(NS(=O)(=O)c2ccc(C(=O)[O-])cc2)o1 ZINC001260220705 899092930 /nfs/dbraw/zinc/09/29/30/899092930.db2.gz IMDWUMJHYFFCGI-UHFFFAOYSA-N -1 2 311.319 1.692 20 0 DDADLM Cc1nc[nH]c(=O)c1C(=O)NCCC[N@H+](C)Cc1cscn1 ZINC001265025616 901449407 /nfs/dbraw/zinc/44/94/07/901449407.db2.gz CAPURWHHJUPWBZ-UHFFFAOYSA-N -1 2 321.406 1.199 20 0 DDADLM CC1(C)Cc2cccc(C[N@H+]3CCN4C(=O)NC(=O)[C@@H]4C3)c2O1 ZINC000329305038 539303025 /nfs/dbraw/zinc/30/30/25/539303025.db2.gz YFFRREPMMBVTBV-ZDUSSCGKSA-N -1 2 315.373 1.976 20 0 DDADLM C[C@@H](CC(=O)[O-])CC(=O)N(C)Cc1nc(=O)c2sccc2[nH]1 ZINC000315025097 354490519 /nfs/dbraw/zinc/49/05/19/354490519.db2.gz LRSCGFWBHSQFFA-MRVPVSSYSA-N -1 2 323.374 1.856 20 0 DDADLM O=C(NN1CCCCC1=O)c1nn(-c2ccccc2F)cc1[O-] ZINC000104878026 194049908 /nfs/dbraw/zinc/04/99/08/194049908.db2.gz VXEZGXUYUYTWBU-UHFFFAOYSA-N -1 2 318.308 1.374 20 0 DDADLM CCOC(=O)c1c[nH]n(C2CC[NH+](CCC(C)=O)CC2)c1=N ZINC000120691738 195217653 /nfs/dbraw/zinc/21/76/53/195217653.db2.gz PBAOZBPVNSLYPV-UHFFFAOYSA-N -1 2 308.382 1.088 20 0 DDADLM COc1ccc(C(=O)[O-])c(NS(=O)(=O)c2c[nH]nc2C)c1 ZINC000096474849 407270551 /nfs/dbraw/zinc/27/05/51/407270551.db2.gz RTJSVCGFEGVLLB-UHFFFAOYSA-N -1 2 311.319 1.226 20 0 DDADLM O=C(CNC(=O)c1cccc2[nH]nnc21)NCCc1ccccc1 ZINC000187607157 407870408 /nfs/dbraw/zinc/87/04/08/407870408.db2.gz AIMYXYBERKDCJV-UHFFFAOYSA-N -1 2 323.356 1.047 20 0 DDADLM CCc1onc(C)c1NS(=O)(=O)c1ccc(CC(=O)[O-])cc1 ZINC000134756795 407935590 /nfs/dbraw/zinc/93/55/90/407935590.db2.gz PBQMUCYWSUAPDU-UHFFFAOYSA-N -1 2 324.358 1.973 20 0 DDADLM Cc1ncc(S(=O)(=O)N[C@H]2C[C@H](C)[N@H+](C3CC3)C2)s1 ZINC000269917285 408468494 /nfs/dbraw/zinc/46/84/94/408468494.db2.gz AFAQPKPNLSPKMI-WPRPVWTQSA-N -1 2 301.437 1.355 20 0 DDADLM Cn1ncc2c1[nH]cc(C(=O)N[C@@H]1C[C@H]1c1ccccc1)c2=O ZINC000355576310 410589004 /nfs/dbraw/zinc/58/90/04/410589004.db2.gz PYQYQWCGMNSUFE-SMDDNHRTSA-N -1 2 308.341 1.960 20 0 DDADLM Cc1nn(C)c(C)c1S(=O)(=O)Nc1cccc(C(=O)[O-])c1C ZINC000195211102 222192346 /nfs/dbraw/zinc/19/23/46/222192346.db2.gz SYICTTNLHCGDLZ-UHFFFAOYSA-N -1 2 323.374 1.844 20 0 DDADLM Cc1cc(NS(=O)(=O)c2c[nH]c(C(=O)[O-])c2)nn1C(C)C ZINC000421184990 419516940 /nfs/dbraw/zinc/51/69/40/419516940.db2.gz QDQQDPSUQLMMIO-UHFFFAOYSA-N -1 2 312.351 1.600 20 0 DDADLM Cc1ccc(S(=O)(=O)NC[C@H]2CC[NH2+]CC2(F)F)c(F)c1 ZINC000420436710 420285684 /nfs/dbraw/zinc/28/56/84/420285684.db2.gz BKOLGBIAUDGYID-SNVBAGLBSA-N -1 2 322.352 1.657 20 0 DDADLM COc1cccc2c1[nH+]cc(C(=O)[O-])c2N(C)CC[NH+](C)C ZINC000563206084 421472151 /nfs/dbraw/zinc/47/21/51/421472151.db2.gz IVQIGXQDXAPASX-UHFFFAOYSA-N -1 2 303.362 1.939 20 0 DDADLM Cn1cc(S(=O)(=O)Nc2cnn(C(F)F)c2)cc1C(=O)[O-] ZINC000361782396 299935889 /nfs/dbraw/zinc/93/58/89/299935889.db2.gz RKFAYXGBYBJACQ-UHFFFAOYSA-N -1 2 320.277 1.116 20 0 DDADLM O=C([O-])c1cc2c(c(S(=O)(=O)Nc3cncnc3)c1)CCC2 ZINC000362213280 300029728 /nfs/dbraw/zinc/02/97/28/300029728.db2.gz HPLYPAWYLBWNDT-UHFFFAOYSA-N -1 2 319.342 1.464 20 0 DDADLM CN(Cc1ccc(NS(=O)(=O)c2cnn(C)c2)cc1)C(=O)[O-] ZINC000737485878 600300173 /nfs/dbraw/zinc/30/01/73/600300173.db2.gz JTSOCRFXGOVXIR-UHFFFAOYSA-N -1 2 324.362 1.331 20 0 DDADLM CC(=O)c1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])ccn2)cc1 ZINC000316190028 600576071 /nfs/dbraw/zinc/57/60/71/600576071.db2.gz LEQORUSXUNZXFE-UHFFFAOYSA-N -1 2 320.326 1.783 20 0 DDADLM Cc1cc(NS(=O)(=O)c2sc(C)nc2C)c(C(=O)[O-])[nH]1 ZINC000832898376 601250206 /nfs/dbraw/zinc/25/02/06/601250206.db2.gz FRSXOEKTNPAGFR-UHFFFAOYSA-N -1 2 315.376 1.895 20 0 DDADLM CCn1nccc1NS(=O)(=O)c1ccc(/C=C\C(=O)[O-])cc1 ZINC000830452383 601358788 /nfs/dbraw/zinc/35/87/88/601358788.db2.gz XHNPJTUNTAJBEQ-YVMONPNESA-N -1 2 321.358 1.802 20 0 DDADLM CCc1nnc(NS(=O)(=O)c2csc(C(=O)[O-])c2)s1 ZINC000232264055 601501808 /nfs/dbraw/zinc/50/18/08/601501808.db2.gz SEEBKMPQMCLNJP-UHFFFAOYSA-N -1 2 319.389 1.661 20 0 DDADLM Cn1cc(NS(=O)(=O)c2ccc(F)cc2F)cc1C(=O)[O-] ZINC000833053107 601783680 /nfs/dbraw/zinc/78/36/80/601783680.db2.gz PYLFPFNJEARJAV-UHFFFAOYSA-N -1 2 316.285 1.802 20 0 DDADLM C[C@@H](CF)[N-]C(=O)C(F)(F)C(F)(F)C(=O)N[C@@H](C)CF ZINC000817126770 702279568 /nfs/dbraw/zinc/27/95/68/702279568.db2.gz HFOYRUSWDFITQN-WDSKDSINSA-N -1 2 308.222 1.205 20 0 DDADLM O=C([O-])C1CCC(C(=O)N2CCC[C@H](c3n[nH]c(=O)[nH]3)C2)CC1 ZINC000851693653 703831679 /nfs/dbraw/zinc/83/16/79/703831679.db2.gz OFSIBJAILDYHAO-ILDUYXDCSA-N -1 2 322.365 1.107 20 0 DDADLM [NH3+]Cc1nc(=O)[nH]n1-c1cc(Cl)nc(-c2ccccc2)n1 ZINC001168756513 750722600 /nfs/dbraw/zinc/72/26/00/750722600.db2.gz OILKWWBAGMBEIT-UHFFFAOYSA-N -1 2 302.725 1.542 20 0 DDADLM COC(=O)[C@@]12COC[C@@H]1C[N@H+](Cc1cc(F)c(O)cc1F)C2 ZINC001144648501 772587366 /nfs/dbraw/zinc/58/73/66/772587366.db2.gz VVEXIMRGYAEQAZ-BONVTDFDSA-N -1 2 313.300 1.292 20 0 DDADLM COCc1nc([C@H]2CCCCN2Cc2ncccc2O)n[nH]1 ZINC000567246901 304207347 /nfs/dbraw/zinc/20/73/47/304207347.db2.gz YWERRBYPZUFGMK-GFCCVEGCSA-N -1 2 303.366 1.779 20 0 DDADLM Cc1n[nH]cc1S(=O)(=O)Nc1ccc(Cl)cc1C(=O)[O-] ZINC000037730377 406993212 /nfs/dbraw/zinc/99/32/12/406993212.db2.gz FAOXCIFITRFXOW-UHFFFAOYSA-N -1 2 315.738 1.871 20 0 DDADLM Nc1cc(C[NH+]2CCN(C(=O)c3ccccc3O)CC2)ccn1 ZINC000191575648 408446369 /nfs/dbraw/zinc/44/63/69/408446369.db2.gz OKOJRGJNCUFOCA-UHFFFAOYSA-N -1 2 312.373 1.327 20 0 DDADLM COC(=O)[C@@H](NC(=O)c1cccc2[nH]nnc21)c1cccs1 ZINC000525864597 421307525 /nfs/dbraw/zinc/30/75/25/421307525.db2.gz IBSQRYXTINWPOB-LBPRGKRZSA-N -1 2 316.342 1.664 20 0 DDADLM O=C(N[C@@H]1CCCc2[nH]c(=O)ccc21)c1cccc2[nH]nnc21 ZINC000527106140 421355716 /nfs/dbraw/zinc/35/57/16/421355716.db2.gz SDGQGIRLJBTKCD-GFCCVEGCSA-N -1 2 309.329 1.866 20 0 DDADLM CC(C)(O)C[N@@H+](CC1=Nc2ccccc2S(=O)(=O)N1)C1CC1 ZINC000547978914 421384238 /nfs/dbraw/zinc/38/42/38/421384238.db2.gz OHOANRLCYPDDGW-UHFFFAOYSA-N -1 2 323.418 1.244 20 0 DDADLM CN(C)C(=O)c1cccc(CNC(=O)c2cccc3[nH]nnc32)c1 ZINC000527354583 421380410 /nfs/dbraw/zinc/38/04/10/421380410.db2.gz HJAQRXZGBYSMOM-UHFFFAOYSA-N -1 2 323.356 1.590 20 0 DDADLM CCn1cncc1S(=O)(=O)Nc1ccc(CC(=O)[O-])cc1 ZINC000548527377 421448279 /nfs/dbraw/zinc/44/82/79/421448279.db2.gz YJNCSDVYNIVOLN-UHFFFAOYSA-N -1 2 309.347 1.331 20 0 DDADLM Cn1c(CNC(=O)c2cccc3[nH]nnc32)nnc1C1CCC1 ZINC000119240023 281093671 /nfs/dbraw/zinc/09/36/71/281093671.db2.gz HTMOENSEEQYTIZ-UHFFFAOYSA-N -1 2 311.349 1.284 20 0 DDADLM CCn1cncc1S(=O)(=O)Nc1cccc(F)c1C(=O)[O-] ZINC000548193380 303576303 /nfs/dbraw/zinc/57/63/03/303576303.db2.gz AASADDQWHUEZRB-UHFFFAOYSA-N -1 2 313.310 1.541 20 0 DDADLM CC(=O)c1cccc(NC(=O)C[N@@H+](C)[C@@H]2CCSC2)c1O ZINC000576230038 308299263 /nfs/dbraw/zinc/29/92/63/308299263.db2.gz MZYSRPWMEPNLRY-LLVKDONJSA-N -1 2 308.403 1.971 20 0 DDADLM Cc1cn(C)nc1NS(=O)(=O)c1ccc(C)c(C(=O)[O-])c1C ZINC000663263971 484772171 /nfs/dbraw/zinc/77/21/71/484772171.db2.gz FWKGFODOPDNRSP-UHFFFAOYSA-N -1 2 323.374 1.844 20 0 DDADLM O=C([O-])Cc1csc(NS(=O)(=O)c2cccc(F)c2)n1 ZINC000040162411 600051023 /nfs/dbraw/zinc/05/10/23/600051023.db2.gz IJKATYKGVMIFOJ-UHFFFAOYSA-N -1 2 316.335 1.710 20 0 DDADLM Cn1c(Cl)ncc1S(=O)(=O)Nc1ccccc1C(=O)[O-] ZINC000758171644 601861348 /nfs/dbraw/zinc/86/13/48/601861348.db2.gz WPMQLGRZLPTDPU-UHFFFAOYSA-N -1 2 315.738 1.573 20 0 DDADLM CC[N@@H+]1CCCN(C(=O)c2cc(O)ccc2[N+](=O)[O-])[C@H](C)C1 ZINC000320330473 698719456 /nfs/dbraw/zinc/71/94/56/698719456.db2.gz LZDIYHKZXKBGJZ-LLVKDONJSA-N -1 2 307.350 1.857 20 0 DDADLM Cc1[nH][nH]c(=O)c1NC(=O)CSc1n[n-]c(=S)s1 ZINC000854635185 704430630 /nfs/dbraw/zinc/43/06/30/704430630.db2.gz PNUFLXLFHURCMZ-UHFFFAOYSA-N -1 2 303.394 1.295 20 0 DDADLM CCOC(=O)[C@@H]1CCCC[N@@H+]1Cc1cccc(-c2nn[nH]n2)c1 ZINC000825499281 705682687 /nfs/dbraw/zinc/68/26/87/705682687.db2.gz JTQVZBSCYKTGLL-AWEZNQCLSA-N -1 2 315.377 1.784 20 0 DDADLM COc1cc(F)c(S(=O)(=O)NCCn2cc[nH+]c2)cc1F ZINC000913854151 713310351 /nfs/dbraw/zinc/31/03/51/713310351.db2.gz AFUPDEZNGZZIFC-UHFFFAOYSA-N -1 2 317.317 1.148 20 0 DDADLM