smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1CS/C(=N/N=C/c2ccccc2[O-])N1c1ccc(O)cc1 ZINC000001242714 471383124 /nfs/dbraw/zinc/38/31/24/471383124.db2.gz VDLYMJCEPGWUAZ-APBNWAIRSA-N -1 3 327.365 2.568 50 30 EFEAHM Cc1nnc(=O)[n-]c1NN=Cc1c(Cl)ccc(Cl)c1Cl ZINC000003947130 471457385 /nfs/dbraw/zinc/45/73/85/471457385.db2.gz GXUFPFKLINZYLQ-SYZQJQIISA-N -1 3 332.578 2.880 50 30 EFEAHM COc1ccc(Br)cc1C=N[N-]c1[nH+]cnc2[n-]cnc21 ZINC000004106443 471460446 /nfs/dbraw/zinc/46/04/46/471460446.db2.gz BEJLVNDZHYCYHP-PTXOJBNSSA-N -1 3 347.176 2.570 50 30 EFEAHM O=C1[N-]/C(=N\N=C\c2ccccc2F)S[C@@H]1Cc1ccccc1 ZINC000004996810 471483105 /nfs/dbraw/zinc/48/31/05/471483105.db2.gz FYZPILAOZKFHCU-SKCQWOFPSA-N -1 3 327.384 2.990 50 30 EFEAHM O=C1[N-]/C(=N\N=C\c2cccc([N+](=O)[O-])c2)S[C@H]1c1ccccc1 ZINC000005684864 471515828 /nfs/dbraw/zinc/51/58/28/471515828.db2.gz CEESHTXCKMMXKD-FBJMNJBLSA-N -1 3 340.364 2.889 50 30 EFEAHM C=CCOc1c(I)cc(/C=N/[O-])cc1OC ZINC000013747718 471842788 /nfs/dbraw/zinc/84/27/88/471842788.db2.gz BIYFPQIUNXIJHC-NTUHNPAUSA-N -1 3 333.125 2.673 50 30 EFEAHM CC(=O)O[C@@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc([O-])c2C1=O ZINC000016954710 471951620 /nfs/dbraw/zinc/95/16/20/471951620.db2.gz WNFXUXZJJKTDOZ-HNNXBMFYSA-N -1 3 330.336 2.691 50 30 biogenic,in-vitro EFEAHM CC(=O)O[C@@H](CC=C(C)C)C1=CC(=O)c2c([O-])ccc(O)c2C1=O ZINC000016954710 471951624 /nfs/dbraw/zinc/95/16/24/471951624.db2.gz WNFXUXZJJKTDOZ-HNNXBMFYSA-N -1 3 330.336 2.691 50 30 biogenic,in-vitro EFEAHM CC(C)c1ccc(S(=O)(=O)N/N=C\c2cccc(O)c2[O-])cc1 ZINC000017070465 471955003 /nfs/dbraw/zinc/95/50/03/471955003.db2.gz RIJNUOFARBILHJ-YVLHZVERSA-N -1 3 334.397 2.534 50 30 EFEAHM Cc1c(C(=O)NCCCn2ccnc2)oc2c1/C(=N\[O-])CC(C)(C)C2 ZINC000100931471 472530092 /nfs/dbraw/zinc/53/00/92/472530092.db2.gz MNKYWRCQQMCCEL-BKUYFWCQSA-N -1 3 344.415 2.755 50 30 EFEAHM O=C(C=c1nc2c([n-]c1=O)=CC(Br)=CN2)c1ccco1 ZINC000334163466 476122077 /nfs/dbraw/zinc/12/20/77/476122077.db2.gz TXEBVJCKMDDMMM-WEVVVXLNSA-N -1 3 334.129 2.568 50 30 EFEAHM CCCCCCOc1ccccc1C=NNc1[n-]c(=O)nnc1C ZINC000004422687 520107765 /nfs/dbraw/zinc/10/77/65/520107765.db2.gz XZRDXGOBIGGBBM-LDADJPATSA-N -1 3 329.404 2.878 50 30 EFEAHM COc1ccccc1NC(=N)Nc1nc(-c2ccccc2)cc(=O)[n-]1 ZINC000020028234 524533738 /nfs/dbraw/zinc/53/37/38/524533738.db2.gz UBFOJZSPDVCYEI-UHFFFAOYSA-N -1 3 335.367 2.504 50 30 EFEAHM COc1ccc2c(ccn2CC(=O)Nc2n[n-]c([C@@H]3CCCO3)n2)c1 ZINC000095475085 525614713 /nfs/dbraw/zinc/61/47/13/525614713.db2.gz WPJDSHDUCQMAQJ-AWEZNQCLSA-N -1 3 341.371 2.908 50 30 EFEAHM [O-]c1csc(NN=Cc2ccc(OCc3ccc(F)cc3)cc2)n1 ZINC000004616099 210232193 /nfs/dbraw/zinc/23/21/93/210232193.db2.gz ZPLOXHYCDIBLRH-DJKKODMXSA-N -1 3 343.383 2.958 50 30 EFEAHM COC(=O)c1cc(/N=C/c2ccccc2[O-])ccc1N1CCOCC1 ZINC000100395630 219098315 /nfs/dbraw/zinc/09/83/15/219098315.db2.gz XPZODWKRCJNJRW-DEDYPNTBSA-N -1 3 340.379 2.766 50 30 EFEAHM Cc1ncc(CO)c(/C=N/N=C/c2ccc(Br)cc2)c1[O-] ZINC000003462223 210047077 /nfs/dbraw/zinc/04/70/77/210047077.db2.gz NFAMIDTYHKZMCX-WLYPEFFOSA-N -1 3 348.200 2.803 50 30 EFEAHM N#Cc1ccc([C@@H]2C[C@@H](c3ccccc3)Oc3[nH]c(=O)[n-]c(=O)c32)cc1 ZINC000226761719 283187251 /nfs/dbraw/zinc/18/72/51/283187251.db2.gz FFWHJLWGDLPXOS-HOTGVXAUSA-N -1 3 345.358 2.591 50 30 EFEAHM Cc1ccc(CN2CCN(/N=C/c3ccc(O)cc3[O-])CC2)cc1 ZINC000020101233 212100629 /nfs/dbraw/zinc/10/06/29/212100629.db2.gz WVKMBJILQDSTRG-DEDYPNTBSA-N -1 3 325.412 2.558 50 30 EFEAHM COc1ccc(OC)c([C@H]2[N-]c3nonc3N=C3CCCC(=O)C32)c1 ZINC000012409274 211371769 /nfs/dbraw/zinc/37/17/69/211371769.db2.gz XTALAUKAXHPDLI-OAHLLOKOSA-N -1 3 342.355 2.673 50 30 EFEAHM Cc1nc([C@H]2CCCN(C(=O)Nc3ccc(C#N)cc3)C2)cc(=O)[n-]1 ZINC000299797980 258101868 /nfs/dbraw/zinc/10/18/68/258101868.db2.gz DJJVPNLMIPXEBX-AWEZNQCLSA-N -1 3 337.383 2.774 50 30 EFEAHM O=c1[n-][nH]c2c1[C@@H](c1ccccc1[N+](=O)[O-])C1=C(CCCC1=O)N2 ZINC000018195477 304624303 /nfs/dbraw/zinc/62/43/03/304624303.db2.gz VOBUVHUSAJQPOI-LBPRGKRZSA-N -1 3 326.312 2.588 50 30 EFEAHM CCOc1cc(/C=N/[O-])cc(I)c1OCC ZINC000000371073 471351821 /nfs/dbraw/zinc/35/18/21/471351821.db2.gz NVZJOFOXXHQJRF-NTUHNPAUSA-N -1 3 335.141 2.897 50 30 EFEAHM [O-]c1ccccc1C=NN1C(=S)N=NC1COc1ccccc1 ZINC000001305699 471384752 /nfs/dbraw/zinc/38/47/52/471384752.db2.gz DVUZAZCFIWDGMB-LICLKQGHSA-N -1 3 326.381 2.734 50 30 EFEAHM Cc1cc(C)n(C(=O)C(C#N)=N[N-]c2ccccc2Br)n1 ZINC000001406408 471390039 /nfs/dbraw/zinc/39/00/39/471390039.db2.gz MOSLIBQYRZZDES-QGOAFFKASA-N -1 3 346.188 2.894 50 30 EFEAHM Cc1ccc(CN2CCN(N=Cc3ccc(O)cc3[O-])CC2)c(C)c1 ZINC000002321664 471405394 /nfs/dbraw/zinc/40/53/94/471405394.db2.gz QUIHIMFSIVRMLM-UHFFFAOYSA-N -1 3 339.439 2.866 50 30 EFEAHM CC1(C)CC(=O)C2C(=Nc3nonc3[N-][C@H]2c2ccc(O)cc2)C1 ZINC000012391389 471774906 /nfs/dbraw/zinc/77/49/06/471774906.db2.gz HSWLGJIEIWMSCU-AWEZNQCLSA-N -1 3 326.356 2.997 50 30 EFEAHM CCCCc1ccc(S(=O)(=O)N/N=C\c2cccc(O)c2[O-])cc1 ZINC000017072396 471956567 /nfs/dbraw/zinc/95/65/67/471956567.db2.gz FBIGQGYEKSPJOX-PDGQHHTCSA-N -1 3 348.424 2.753 50 30 EFEAHM O=c1[n-][nH]c2c1[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(CCCC1=O)N2 ZINC000018195469 471972699 /nfs/dbraw/zinc/97/26/99/471972699.db2.gz XYUSCWMVQRYTGV-GFCCVEGCSA-N -1 3 326.312 2.588 50 30 EFEAHM C=CC[C@@]1(C(=O)[O-])CCCN(Cc2cc(C(N)=O)oc2C(C)(C)C)C1 ZINC000091416921 472764042 /nfs/dbraw/zinc/76/40/42/472764042.db2.gz QXXBXIKMPHJLJF-LJQANCHMSA-N -1 3 348.443 2.919 50 30 EFEAHM O=C1c2ccccc2C(=O)N1N=Cc1cc(Br)ccc1[O-] ZINC000252394289 474658276 /nfs/dbraw/zinc/65/82/76/474658276.db2.gz FJJQCLDPXCSCAR-UHFFFAOYSA-N -1 3 345.152 2.785 50 30 EFEAHM [O-]c1csc(NN=Cc2cccc(OCc3ccccc3)c2)n1 ZINC000004679565 210244362 /nfs/dbraw/zinc/24/43/62/210244362.db2.gz KKCCTTASIFQCFM-VCHYOVAHSA-N -1 3 325.393 2.819 50 30 EFEAHM COc1ccc([C@@H]2[N-]c3nonc3N=C3CCCC(=O)C32)cc1OC ZINC000012321736 211345663 /nfs/dbraw/zinc/34/56/63/211345663.db2.gz CHNOTAYMEGRUAW-HNNXBMFYSA-N -1 3 342.355 2.673 50 30 EFEAHM Cc1ccc2nc(C3C(=N)N(Cc4ccc(F)cc4)C=C3[O-])[nH]c2c1 ZINC000011906261 211266504 /nfs/dbraw/zinc/26/65/04/211266504.db2.gz WRMQOTRTZPQJMN-UHFFFAOYSA-N -1 3 336.370 2.723 50 30 EFEAHM C=CC[C@@]1(C(=O)[O-])CCCN(Cc2cc3c(cc2OC)OCO3)C1 ZINC000091819237 218070486 /nfs/dbraw/zinc/07/04/86/218070486.db2.gz YYOSWCRECCJVBS-GOSISDBHSA-N -1 3 333.384 2.667 50 30 EFEAHM CC(C)c1nnc([N-]C(=O)c2c(O)nc3ccccc3c2O)s1 ZINC000009058709 211035597 /nfs/dbraw/zinc/03/55/97/211035597.db2.gz CFVNABFKIXPPRU-UHFFFAOYSA-N -1 3 330.369 2.845 50 30 EFEAHM O=[N+]([O-])c1cccc(C=N[N-]c2nnc3c4ccccc4[nH]c3n2)c1 ZINC000003897899 275039211 /nfs/dbraw/zinc/03/92/11/275039211.db2.gz LUNSQZTVVZYEFN-RQZCQDPDSA-N -1 3 333.311 2.860 50 30 EFEAHM N#Cc1c(N)nc2c(c1-c1c(Cl)ccc([O-])c1Cl)CNCC2 ZINC000072172446 303177041 /nfs/dbraw/zinc/17/70/41/303177041.db2.gz ITJVZALDYOLYEO-UHFFFAOYSA-N -1 3 335.194 2.861 50 30 EFEAHM COc1cccc2c1ccn2CC(=O)Nc1n[n-]c([C@H]2CCCO2)n1 ZINC000095480518 473212905 /nfs/dbraw/zinc/21/29/05/473212905.db2.gz MIFRJWMOXJXNJJ-CQSZACIVSA-N -1 3 341.371 2.908 50 30 EFEAHM CCOc1cc(/C=C2/C(=O)ON=C2C)cc(Br)c1[O-] ZINC000000094764 471321587 /nfs/dbraw/zinc/32/15/87/471321587.db2.gz KMWVKLKQXPVEIU-RUDMXATFSA-N -1 3 326.146 2.870 50 30 EFEAHM O=C([O-])CC1S/C(=N\N=C\c2ccco2)N(c2ccccc2)C1=O ZINC000001022885 471379789 /nfs/dbraw/zinc/37/97/89/471379789.db2.gz IYIYQTSVISWHQU-YMIXRYHOSA-N -1 3 343.364 2.593 50 30 EFEAHM C=CCc1cccc(C=NN2C(=S)N=NC2c2cccnc2)c1[O-] ZINC000001247310 471384162 /nfs/dbraw/zinc/38/41/62/471384162.db2.gz VVQVHWLPJHDXEJ-YBFXNURJSA-N -1 3 337.408 2.945 50 30 EFEAHM O=c1c(C=NC2CC2)c(C(F)(F)F)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000002490604 471410009 /nfs/dbraw/zinc/41/00/09/471410009.db2.gz BTWSVSVQBFIJNC-CNHKJKLMSA-N -1 3 340.261 2.674 50 30 EFEAHM O=c1[n-][nH]c2c1[C@H](c1ccccc1[N+](=O)[O-])C1=C(CCCC1=O)N2 ZINC000018195476 471972638 /nfs/dbraw/zinc/97/26/38/471972638.db2.gz VOBUVHUSAJQPOI-GFCCVEGCSA-N -1 3 326.312 2.588 50 30 EFEAHM CCCCOc1ccc(C=NNc2[n-]c(=O)nnc2C)cc1OCC ZINC000011330456 520854521 /nfs/dbraw/zinc/85/45/21/520854521.db2.gz CCYAUVWBVLQCIE-WOJGMQOQSA-N -1 3 345.403 2.909 50 30 EFEAHM Cc1ccc(COc2cccc(C=NNc3[n-]c(=O)nnc3C)c2)cc1 ZINC000004422798 524631029 /nfs/dbraw/zinc/63/10/29/524631029.db2.gz YHGHFNBWELXNMC-RGVLZGJSSA-N -1 3 349.394 2.807 50 30 EFEAHM CCOc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)c([O-])c1 ZINC000019879305 212078797 /nfs/dbraw/zinc/07/87/97/212078797.db2.gz CDGNOUPFWASLGP-RCCKNPSSSA-N -1 3 339.439 2.943 50 30 EFEAHM [O-]c1cc(O)ccc1/C=N/N1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000019773090 212064554 /nfs/dbraw/zinc/06/45/54/212064554.db2.gz XYFRFWBQKVHOQU-UDWIEESQSA-N -1 3 345.830 2.903 50 30 EFEAHM O=C1c2ccccc2O[C@@]([O-])(C(F)F)C1=CNCc1ccccc1 ZINC000009060009 211036455 /nfs/dbraw/zinc/03/64/55/211036455.db2.gz HBTWUHYKGMSASY-GPZRYRNASA-N -1 3 331.318 2.889 50 30 EFEAHM O=C1c2ccccc2O[C@]([O-])(C(F)F)C1=CNCc1ccccc1 ZINC000009060008 211035449 /nfs/dbraw/zinc/03/54/49/211035449.db2.gz HBTWUHYKGMSASY-BJRSVTDJSA-N -1 3 331.318 2.889 50 30 EFEAHM N#Cc1ccc([C@H]2C[C@H](c3ccccc3)Oc3[nH]c(=O)[n-]c(=O)c32)cc1 ZINC000226761731 274926133 /nfs/dbraw/zinc/92/61/33/274926133.db2.gz FFWHJLWGDLPXOS-HZPDHXFCSA-N -1 3 345.358 2.591 50 30 EFEAHM C(=N[N-]c1nnc2c3ccccc3[nH]c2n1)c1cccc2nccnc12 ZINC000005576858 275389378 /nfs/dbraw/zinc/38/93/78/275389378.db2.gz CANVJEDFGYTHSA-UFFVCSGVSA-N -1 3 340.350 2.895 50 30 EFEAHM COc1ccc([C@@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)CCC3)c(OC)c1 ZINC000012347384 295233049 /nfs/dbraw/zinc/23/30/49/295233049.db2.gz AQZLMWUGKJMWOO-AWEZNQCLSA-N -1 3 341.367 2.697 50 30 EFEAHM COc1ccc([C@@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)CCC3)c(OC)c1 ZINC000012347384 295233050 /nfs/dbraw/zinc/23/30/50/295233050.db2.gz AQZLMWUGKJMWOO-AWEZNQCLSA-N -1 3 341.367 2.697 50 30 EFEAHM Cc1cc(C)n(/N=C/c2cc(Br)ccc2[O-])c(=O)c1C#N ZINC000000116501 471325317 /nfs/dbraw/zinc/32/53/17/471325317.db2.gz YYJJNEYXIJJECX-QGMBQPNBSA-N -1 3 346.184 2.687 50 30 EFEAHM CCc1ccc(/C=N/[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000000372829 471351800 /nfs/dbraw/zinc/35/18/00/471351800.db2.gz WQPUDTURRCBDOJ-NTEUORMPSA-N -1 3 339.398 2.531 50 30 EFEAHM CCCOc1c(I)cc(/C=N/[O-])cc1OC ZINC000002991782 471430059 /nfs/dbraw/zinc/43/00/59/471430059.db2.gz USSIYRZOGHVXPK-NTUHNPAUSA-N -1 3 335.141 2.897 50 30 EFEAHM C=CCOC(=O)COc1cc(=O)c2c([O-])c3ccccc3oc-2c1 ZINC000006904958 471577548 /nfs/dbraw/zinc/57/75/48/471577548.db2.gz ZQRQZWIFAGTNPC-UHFFFAOYSA-N -1 3 326.304 2.760 50 30 biogenic EFEAHM C=CCOC(=O)COc1cc([O-])c2c(c1)oc1ccccc1c2=O ZINC000006904958 471577550 /nfs/dbraw/zinc/57/75/50/471577550.db2.gz ZQRQZWIFAGTNPC-UHFFFAOYSA-N -1 3 326.304 2.760 50 30 biogenic EFEAHM CCCCCCCCN1C(=O)N(C)[C@@H](N([O-])C(=O)NC)C1(C)C ZINC000008686843 471697966 /nfs/dbraw/zinc/69/79/66/471697966.db2.gz NKTGTVYDYJHUKC-ZDUSSCGKSA-N -1 3 328.457 2.850 50 30 EFEAHM CCCCOc1ccc(CON=Cc2c(C)[nH]c(=O)[n-]c2=O)cc1 ZINC000253532974 474763627 /nfs/dbraw/zinc/76/36/27/474763627.db2.gz NWECFJNREIYCFD-UHFFFAOYSA-N -1 3 331.372 2.926 50 30 EFEAHM CCCn1nnnc1[N-]C(=O)COc1ccc(Br)cc1 ZINC000000386314 519897279 /nfs/dbraw/zinc/89/72/79/519897279.db2.gz GEKBSQBYBXYIQQ-UHFFFAOYSA-N -1 3 340.181 2.513 50 30 EFEAHM CCN(CC)c1ccc(C=[NH+][N-]c2ccc([N+](=O)[O-])cn2)c([O-])c1 ZINC000004739623 520883622 /nfs/dbraw/zinc/88/36/22/520883622.db2.gz LDCBTNUWNIPQCW-VCHYOVAHSA-N -1 3 329.360 2.988 50 30 EFEAHM N#Cc1ccc([C@H]2C[C@@H](c3ccccc3)Oc3[nH]c(=O)[n-]c(=O)c32)cc1 ZINC000226761722 283189146 /nfs/dbraw/zinc/18/91/46/283189146.db2.gz FFWHJLWGDLPXOS-CVEARBPZSA-N -1 3 345.358 2.591 50 30 EFEAHM O=C1[N-]/C(=N/N=C/c2ccccc2)S[C@@H]1Cc1ccc(F)cc1 ZINC000004170557 201592663 /nfs/dbraw/zinc/59/26/63/201592663.db2.gz NGZPQDUZMIUVIC-SKCQWOFPSA-N -1 3 327.384 2.990 50 30 EFEAHM C=CC[C@@]1(C(=O)[O-])CCCN(Cc2c(CC)nn(C)c2Cl)C1 ZINC000091535611 218018683 /nfs/dbraw/zinc/01/86/83/218018683.db2.gz SDJDPEQDNWHTGB-MRXNPFEDSA-N -1 3 325.840 2.879 50 30 EFEAHM O=[N+]([O-])c1cc(/C=N/[O-])ccc1N1CCN(Cc2ccccc2)CC1 ZINC000035363540 275032917 /nfs/dbraw/zinc/03/29/17/275032917.db2.gz BAIYXYGFXXVOCK-CPNJWEJPSA-N -1 3 340.383 2.725 50 30 EFEAHM CC(=O)[N-]C(NCc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F ZINC000019944622 277022759 /nfs/dbraw/zinc/02/27/59/277022759.db2.gz DERIXRBYVODQCL-UHFFFAOYSA-N -1 3 332.219 2.872 50 30 EFEAHM COc1ccc([C@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)CCC3)cc1OC ZINC000018195517 295252870 /nfs/dbraw/zinc/25/28/70/295252870.db2.gz KRUTVRXPKDNSDW-CQSZACIVSA-N -1 3 341.367 2.697 50 30 EFEAHM COc1ccc([C@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)CCC3)cc1OC ZINC000018195517 295252873 /nfs/dbraw/zinc/25/28/73/295252873.db2.gz KRUTVRXPKDNSDW-CQSZACIVSA-N -1 3 341.367 2.697 50 30 EFEAHM [O-]/N=C/c1cc(Br)cc(I)c1O ZINC000001410803 295390206 /nfs/dbraw/zinc/39/02/06/295390206.db2.gz QRCWMEMNMWXAIC-XCVCLJGOSA-N -1 3 341.930 2.567 50 30 EFEAHM Cn1ncc([N+](=O)[O-])c1C(=O)[N-]c1sc2c(c1C#N)CCCCC2 ZINC000002757204 471419347 /nfs/dbraw/zinc/41/93/47/471419347.db2.gz LAXCXHDWBRALOE-UHFFFAOYSA-N -1 3 345.384 2.783 50 30 EFEAHM COC(=O)c1c(/N=C/c2ccccc2[O-])sc2c1CCN(C)C2 ZINC000004739510 471473888 /nfs/dbraw/zinc/47/38/88/471473888.db2.gz KDNZGBKVCXETHB-GIJQJNRQSA-N -1 3 330.409 2.979 50 30 EFEAHM CCSC(=N)N/N=C/c1cc(Br)c([O-])c(OC)c1 ZINC000005960435 471527029 /nfs/dbraw/zinc/52/70/29/471527029.db2.gz JFRRVSNHPDRKIC-MKMNVTDBSA-N -1 3 332.223 2.775 50 30 EFEAHM O=C([O-])CC1S/C(=N\N=C\c2ccco2)N(c2ccccc2)C1=O ZINC000012376747 471773996 /nfs/dbraw/zinc/77/39/96/471773996.db2.gz IYIYQTSVISWHQU-AQZCQDQHSA-N -1 3 343.364 2.593 50 30 EFEAHM O=C1[N-]/C(=N/N=C/c2ccccc2O)S[C@H]1Cc1ccccc1 ZINC000013425360 471829591 /nfs/dbraw/zinc/82/95/91/471829591.db2.gz QVRZSFPZCRZFBQ-LZNAANCOSA-N -1 3 325.393 2.556 50 30 EFEAHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]/N=C/c2ccc(Cl)cc2)cc1 ZINC000017071165 471955435 /nfs/dbraw/zinc/95/54/35/471955435.db2.gz UPYPGPSPTUMMNG-OQLLNIDSSA-N -1 3 339.760 2.561 50 30 EFEAHM COc1ccc(N2C([O-])=CC(=C3C(=O)CC(C)(C)CC3=O)C2O)cc1 ZINC000017877329 471966129 /nfs/dbraw/zinc/96/61/29/471966129.db2.gz MWOLHNMLWYIKEM-ZDUSSCGKSA-N -1 3 343.379 2.776 50 30 EFEAHM COc1c2c(cc3c1[C@H](C/C(=N/[O-])c1ccco1)N(C)CC3)OCO2 ZINC000033900877 471988057 /nfs/dbraw/zinc/98/80/57/471988057.db2.gz GKUBHQFQPYRCII-QXGSTRBFSA-N -1 3 344.367 2.815 50 30 biogenic EFEAHM COc1ccc(C2N=NC(=S)N2N=Cc2ccc(O)cc2[O-])cc1 ZINC000252394265 474657986 /nfs/dbraw/zinc/65/79/86/474657986.db2.gz CSHNWFXMPNGJFG-UHFFFAOYSA-N -1 3 342.380 2.536 50 30 EFEAHM COc1ccccc1-c1nc(NC(=O)CCc2ccc(C#N)cc2)n[n-]1 ZINC000052778861 214144723 /nfs/dbraw/zinc/14/47/23/214144723.db2.gz XNOHVJDTKJAPCK-UHFFFAOYSA-N -1 3 347.378 2.923 50 30 EFEAHM N#Cc1cc2c(ccn(CCc3cccc4ccccc43)c2=O)[n-]c1=O ZINC000067676245 215182175 /nfs/dbraw/zinc/18/21/75/215182175.db2.gz WIVWOMYKYGDICS-UHFFFAOYSA-N -1 3 341.370 2.957 50 30 EFEAHM Cc1ccc(CN2CCN(/N=C/c3ccc(O)cc3[O-])CC2)c(C)c1 ZINC000019791038 212067395 /nfs/dbraw/zinc/06/73/95/212067395.db2.gz QUIHIMFSIVRMLM-FYJGNVAPSA-N -1 3 339.439 2.866 50 30 EFEAHM COc1ccc(/C=N/N(C)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1[O-] ZINC000004796079 210280337 /nfs/dbraw/zinc/28/03/37/210280337.db2.gz HWTANNACCCDXTO-CXUHLZMHSA-N -1 3 346.299 2.688 50 30 EFEAHM C=CCn1c(SCC(=O)NC(C)(C)C)nnc1-c1ccccc1[O-] ZINC000013124804 258017058 /nfs/dbraw/zinc/01/70/58/258017058.db2.gz RYXVCPJFFNQHIY-UHFFFAOYSA-N -1 3 346.456 2.844 50 30 EFEAHM Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc(NC(=O)CC#N)cc1 ZINC000095470243 473210455 /nfs/dbraw/zinc/21/04/55/473210455.db2.gz ZIBOSSSKCNKELG-UHFFFAOYSA-N -1 3 343.408 2.956 50 30 EFEAHM O=C(Cc1ccc2c(c1)OCCCO2)Nc1n[n-]c([C@@H]2CCCO2)n1 ZINC000095475083 473211635 /nfs/dbraw/zinc/21/16/35/473211635.db2.gz ZODBAZQQKUQIDY-ZDUSSCGKSA-N -1 3 344.371 2.648 50 30 EFEAHM COc1cccc2c1ccn2CC(=O)Nc1n[n-]c([C@@H]2CCCO2)n1 ZINC000095480517 473212956 /nfs/dbraw/zinc/21/29/56/473212956.db2.gz MIFRJWMOXJXNJJ-AWEZNQCLSA-N -1 3 341.371 2.908 50 30 EFEAHM O=C([O-])CC1S/C(=N/N=C/c2ccco2)N(c2ccccc2)C1=O ZINC000083328072 473340351 /nfs/dbraw/zinc/34/03/51/473340351.db2.gz IYIYQTSVISWHQU-YLEYWWNFSA-N -1 3 343.364 2.593 50 30 EFEAHM CC(=O)C1=C(C)NC(=S)N[C@H]1c1cc(Br)ccc1[O-] ZINC000000291411 471343284 /nfs/dbraw/zinc/34/32/84/471343284.db2.gz HTBXTNVZKLGPNS-LBPRGKRZSA-N -1 3 341.230 2.537 50 30 EFEAHM COc1ccc([C@H]2C(C(C)=O)=C([O-])C(=O)N2c2nccs2)cc1 ZINC000000444209 471360799 /nfs/dbraw/zinc/36/07/99/471360799.db2.gz XGXKWSYTEPZKBY-ZDUSSCGKSA-N -1 3 330.365 2.641 50 30 EFEAHM COc1ccc([C@H]2C(=C(C)[O-])C(=O)C(=O)N2c2nccs2)cc1 ZINC000000444209 471360808 /nfs/dbraw/zinc/36/08/08/471360808.db2.gz XGXKWSYTEPZKBY-ZDUSSCGKSA-N -1 3 330.365 2.641 50 30 EFEAHM COc1ccc([C@@H]2C(C(C)=O)=C([O-])C(=O)N2c2nccs2)cc1 ZINC000000444210 471361387 /nfs/dbraw/zinc/36/13/87/471361387.db2.gz XGXKWSYTEPZKBY-CYBMUJFWSA-N -1 3 330.365 2.641 50 30 EFEAHM COc1ccc([C@@H]2C(=C(C)[O-])C(=O)C(=O)N2c2nccs2)cc1 ZINC000000444210 471361393 /nfs/dbraw/zinc/36/13/93/471361393.db2.gz XGXKWSYTEPZKBY-CYBMUJFWSA-N -1 3 330.365 2.641 50 30 EFEAHM N#Cc1ccccc1[N-]C(=S)NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000000586853 471372495 /nfs/dbraw/zinc/37/24/95/471372495.db2.gz BPXZMXHSSSODBE-UHFFFAOYSA-N -1 3 326.337 2.593 50 30 EFEAHM CC(=O)C1=C([O-])C(=O)N(c2ccccc2)[C@H]1c1ccc2c(c1)OCO2 ZINC000001413147 471389958 /nfs/dbraw/zinc/38/99/58/471389958.db2.gz HFSONLDXTKRZAI-KRWDZBQOSA-N -1 3 337.331 2.904 50 30 EFEAHM CC([O-])=C1C(=O)C(=O)N(c2ccccc2)[C@H]1c1ccc2c(c1)OCO2 ZINC000001413147 471389961 /nfs/dbraw/zinc/38/99/61/471389961.db2.gz HFSONLDXTKRZAI-KRWDZBQOSA-N -1 3 337.331 2.904 50 30 EFEAHM CCN(CC)C(=O)c1sc([N-]C(=O)C(F)(F)F)c(C#N)c1C ZINC000002748278 471419474 /nfs/dbraw/zinc/41/94/74/471419474.db2.gz GXFVZFKFPFXDFR-UHFFFAOYSA-N -1 3 333.335 2.911 50 30 EFEAHM CC1(C)CC(=O)C2C(=Nc3nonc3[N-][C@@H]2c2cccc(O)c2)C1 ZINC000007010074 471584606 /nfs/dbraw/zinc/58/46/06/471584606.db2.gz FNJKOLJIYKPGRY-CQSZACIVSA-N -1 3 326.356 2.997 50 30 EFEAHM Oc1ccc(C=[NH+][N-]c2nnc(SCc3ccncc3)[n-]2)cc1 ZINC000008418576 471686728 /nfs/dbraw/zinc/68/67/28/471686728.db2.gz YIGQHLYZJCGMMZ-RQZCQDPDSA-N -1 3 326.385 2.644 50 30 EFEAHM CCOC(=S)N=C([N-]S(=O)(=O)c1ccccc1)c1ccccc1 ZINC000012732567 471791970 /nfs/dbraw/zinc/79/19/70/471791970.db2.gz PLNUMSZZEAPXPD-UHFFFAOYSA-N -1 3 348.449 2.733 50 30 EFEAHM N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccco2)[n-]1 ZINC000015919236 471921330 /nfs/dbraw/zinc/92/13/30/471921330.db2.gz XQYGCLPODCOLRJ-UHFFFAOYSA-N -1 3 325.353 2.667 50 30 EFEAHM N#Cc1ccccc1NC(=O)CSc1nc(-c2ccco2)n[n-]1 ZINC000015919236 471921335 /nfs/dbraw/zinc/92/13/35/471921335.db2.gz XQYGCLPODCOLRJ-UHFFFAOYSA-N -1 3 325.353 2.667 50 30 EFEAHM N#Cc1ccccc1NC(=O)CSc1n[n-]c(-c2ccco2)n1 ZINC000015919236 471921338 /nfs/dbraw/zinc/92/13/38/471921338.db2.gz XQYGCLPODCOLRJ-UHFFFAOYSA-N -1 3 325.353 2.667 50 30 EFEAHM CC(C)(C)OC(=O)N[C@H](/C(N)=N\[O-])c1ccccc1OC(F)(F)F ZINC000062152057 472731847 /nfs/dbraw/zinc/73/18/47/472731847.db2.gz QPHDBLHAVOQTKO-JTQLQIEISA-N -1 3 349.309 2.897 50 30 EFEAHM Cc1cccc(COc2cccc(C=NNc3[n-]c(=O)nnc3C)c2)c1 ZINC000004422801 524448688 /nfs/dbraw/zinc/44/86/88/524448688.db2.gz JKNMNRAWJAHBMA-RGVLZGJSSA-N -1 3 349.394 2.807 50 30 EFEAHM Cc1nnc(=O)[n-]c1NN=Cc1cccc(OCCc2ccccc2)c1 ZINC000004422802 526323813 /nfs/dbraw/zinc/32/38/13/526323813.db2.gz XOEUOWQJVRQFJL-DEDYPNTBSA-N -1 3 349.394 2.541 50 30 EFEAHM N#Cc1ccccc1[N-]C(=S)NC(=O)c1ccccc1[N+](=O)[O-] ZINC000000106616 544420274 /nfs/dbraw/zinc/42/02/74/544420274.db2.gz RMANMBVNISPHLW-UHFFFAOYSA-N -1 3 326.337 2.593 50 30 EFEAHM CC1(C)CC2=C(C(=O)C1)[C@@]([O-])(C(F)(F)F)C(=O)N2Cc1ccco1 ZINC000002195224 280914180 /nfs/dbraw/zinc/91/41/80/280914180.db2.gz VIZSXAXOCRYPLJ-HNNXBMFYSA-N -1 3 343.301 2.558 50 30 EFEAHM COc1cc(OC)cc([C@@H]2[N-]c3nonc3N=C3CCCC(=O)C32)c1 ZINC000012389529 295012950 /nfs/dbraw/zinc/01/29/50/295012950.db2.gz IIHYJHQKRPXJCR-HNNXBMFYSA-N -1 3 342.355 2.673 50 30 EFEAHM C[C@]1(C(F)(F)F)C[C@](O)(C(F)(F)F)C[C@@]([O-])(C(F)(F)F)O1 ZINC000169526949 300786952 /nfs/dbraw/zinc/78/69/52/300786952.db2.gz ZHZPKMZKYBQGKG-PBXRRBTRSA-N -1 3 336.150 2.662 50 30 EFEAHM O=C(/C=C1\Nc2c(=O)oc3ccccc3c2[N-]C1=O)c1ccccc1 ZINC000000485826 471365596 /nfs/dbraw/zinc/36/55/96/471365596.db2.gz YAGIYJACSPKKKT-RAXLEYEMSA-N -1 3 332.315 2.924 50 30 biogenic EFEAHM CCCCCCCCOC(=O)CCn1[n-]c(=O)c2ccccc2c1=O ZINC000002280006 471405111 /nfs/dbraw/zinc/40/51/11/471405111.db2.gz VVPJVFUFPFPCPR-UHFFFAOYSA-N -1 3 346.427 2.984 50 30 EFEAHM O=C1[N-]/C(=N\N=C\c2ccccc2F)S[C@H]1Cc1ccccc1 ZINC000012843702 471800323 /nfs/dbraw/zinc/80/03/23/471800323.db2.gz FYZPILAOZKFHCU-BKQORJHRSA-N -1 3 327.384 2.990 50 30 EFEAHM CC(C)c1nnc(NC(=O)c2c(=O)[nH]c3c(c2[O-])CCCC3)s1 ZINC000018096939 471969287 /nfs/dbraw/zinc/96/92/87/471969287.db2.gz HZPFQDPQJJTZSC-UHFFFAOYSA-N -1 3 334.401 2.571 50 30 EFEAHM CCCc1cc(=O)[n-]c(NC(=N)Nc2cccc(C(F)(F)F)c2)n1 ZINC000018156334 471970964 /nfs/dbraw/zinc/97/09/64/471970964.db2.gz RILCDAIPWPLEDD-UHFFFAOYSA-N -1 3 339.321 2.800 50 30 EFEAHM C[C@]1(C(F)(F)F)C[C@@](O)(C(F)(F)F)C[C@@]([O-])(C(F)(F)F)O1 ZINC000169526943 473547595 /nfs/dbraw/zinc/54/75/95/473547595.db2.gz ZHZPKMZKYBQGKG-SRQIZXRXSA-N -1 3 336.150 2.662 50 30 EFEAHM COc1ccc(C2N=NC(=S)N2N=Cc2ccccc2[O-])cc1 ZINC000239173624 474544742 /nfs/dbraw/zinc/54/47/42/474544742.db2.gz OHWQRVAHTCKZNF-UHFFFAOYSA-N -1 3 326.381 2.830 50 30 EFEAHM CCN(CC)c1ccc(C=[NH+][N-]c2ccc([N+](=O)[O-])cn2)c([O-])c1 ZINC000015685824 520884685 /nfs/dbraw/zinc/88/46/85/520884685.db2.gz LDCBTNUWNIPQCW-ZDLGFXPLSA-N -1 3 329.360 2.988 50 30 EFEAHM COc1ccc2c(ccn2CC(=O)Nc2n[n-]c([C@H]3CCCO3)n2)c1 ZINC000095475086 525613729 /nfs/dbraw/zinc/61/37/29/525613729.db2.gz WPJDSHDUCQMAQJ-CQSZACIVSA-N -1 3 341.371 2.908 50 30 EFEAHM [O-]/N=C1\CCc2cc(-c3cn(CCO)nc3-c3ccncc3)ccc21 ZINC000100015335 219088334 /nfs/dbraw/zinc/08/83/34/219088334.db2.gz DEZZLWQELQORIU-RELWKKBWSA-N -1 3 334.379 2.729 50 30 in-vivo EFEAHM CCOC([O-])=NC(=O)CSc1nc(C)cc(C(F)(F)F)c1C#N ZINC000004093517 210119132 /nfs/dbraw/zinc/11/91/32/210119132.db2.gz ANHPPXHRLJXKPP-UHFFFAOYSA-N -1 3 347.318 2.645 50 30 EFEAHM CCOC(=O)[N-]C(=O)CSc1nc(C)cc(C(F)(F)F)c1C#N ZINC000004093517 210119136 /nfs/dbraw/zinc/11/91/36/210119136.db2.gz ANHPPXHRLJXKPP-UHFFFAOYSA-N -1 3 347.318 2.645 50 30 EFEAHM NS(=O)(=O)c1ccc(/N=C/c2c([O-])ccc3ccccc23)cc1 ZINC000000061277 209394620 /nfs/dbraw/zinc/39/46/20/209394620.db2.gz KTTRXPZAPZPZER-YBFXNURJSA-N -1 3 326.377 2.943 50 30 EFEAHM Cc1ccc(CN2CCN(/N=C\c3ccc(O)cc3[O-])CC2)cc1 ZINC000019773020 212064890 /nfs/dbraw/zinc/06/48/90/212064890.db2.gz WVKMBJILQDSTRG-MOSHPQCFSA-N -1 3 325.412 2.558 50 30 EFEAHM O=C1Nc2ccccc2C1=N[N-]c1ncnc2sc3c(c21)CCC3 ZINC000005257524 284929715 /nfs/dbraw/zinc/92/97/15/284929715.db2.gz JRQLCVNCKHDIFO-UHFFFAOYSA-N -1 3 335.392 2.948 50 30 EFEAHM CCS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1 ZINC000004841562 210296679 /nfs/dbraw/zinc/29/66/79/210296679.db2.gz GGTKSSPGIBEPJH-UHFFFAOYSA-N -1 3 343.408 2.767 50 30 EFEAHM CC(=O)ONc1ccc(S(=O)(=O)[N-]c2c(C)cccc2C)cc1 ZINC000000073727 258047626 /nfs/dbraw/zinc/04/76/26/258047626.db2.gz UEOPXBXIUFPZNU-UHFFFAOYSA-N -1 3 334.397 2.994 50 30 EFEAHM CC1(C)CC2=C(C(=O)C1)[C@]([O-])(C(F)(F)F)C(=O)N2Cc1ccco1 ZINC000002195225 471403091 /nfs/dbraw/zinc/40/30/91/471403091.db2.gz VIZSXAXOCRYPLJ-OAHLLOKOSA-N -1 3 343.301 2.558 50 30 EFEAHM C=CCn1c(SCC(=O)N2CCCC2)nnc1-c1ccccc1[O-] ZINC000002858608 471424821 /nfs/dbraw/zinc/42/48/21/471424821.db2.gz YVOHXGBKFMVTBH-UHFFFAOYSA-N -1 3 344.440 2.551 50 30 EFEAHM C=C(O)c1cccc(-n2cc([O-])c(-c3nc4ccc(C)cc4[nH]3)c2N)c1 ZINC000005182823 471489202 /nfs/dbraw/zinc/48/92/02/471489202.db2.gz YVDNNIOLYWSECP-UHFFFAOYSA-N -1 3 346.390 2.791 50 30 EFEAHM COc1cc(C(=O)/C=C/c2c(Br)cnn2C)ccc1[O-] ZINC000006790312 471570066 /nfs/dbraw/zinc/57/00/66/471570066.db2.gz ZXCZOZZXSXKXJJ-GQCTYLIASA-N -1 3 337.173 2.793 50 30 EFEAHM C=CCNC(=O)c1c2c(sc1[N-]C(=O)c1csnn1)CCCC2 ZINC000009250911 471712184 /nfs/dbraw/zinc/71/21/84/471712184.db2.gz 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ZINC000007010032 471584672 /nfs/dbraw/zinc/58/46/72/471584672.db2.gz FNJKOLJIYKPGRY-AWEZNQCLSA-N -1 3 326.356 2.997 50 30 EFEAHM CCCCS(=O)(=O)c1nnc([N-]C(=O)c2cccs2)s1 ZINC000008768762 471705318 /nfs/dbraw/zinc/70/53/18/471705318.db2.gz BRYKNVMAYYBUKU-UHFFFAOYSA-N -1 3 331.444 2.810 50 30 EFEAHM COc1ccccc1N1CCN(/N=C(\C)c2ccccc2[O-])CC1 ZINC000013126512 471817704 /nfs/dbraw/zinc/81/77/04/471817704.db2.gz BGMIIVGOZQDOIA-HMMYKYKNSA-N -1 3 325.412 2.947 50 30 EFEAHM CC(C)(C)c1ccc(S(=O)(=O)N/N=C\c2cccc(O)c2[O-])cc1 ZINC000017072385 471956135 /nfs/dbraw/zinc/95/61/35/471956135.db2.gz USLNQJPMZGFUOO-WQRHYEAKSA-N -1 3 348.424 2.708 50 30 EFEAHM C=CCn1cc(-c2c3c(nc(N)c2C#N)-c2cccc([O-])c2C3)cn1 ZINC000071754761 472560420 /nfs/dbraw/zinc/56/04/20/472560420.db2.gz KYZZYOJTBWKUBC-UHFFFAOYSA-N -1 3 329.363 2.862 50 30 EFEAHM Cc1cc(=O)c(C#N)c(SCC(=O)Nc2ccc(C)c(C)c2)[n-]1 ZINC000102094095 472564557 /nfs/dbraw/zinc/56/45/57/472564557.db2.gz JCNZSIVZLZWHKI-UHFFFAOYSA-N -1 3 327.409 2.903 50 30 EFEAHM C=CC[C@]1(C(=O)[O-])CCCN(Cc2cc(C(N)=O)oc2C(C)(C)C)C1 ZINC000091416922 472764381 /nfs/dbraw/zinc/76/43/81/472764381.db2.gz QXXBXIKMPHJLJF-IBGZPJMESA-N -1 3 348.443 2.919 50 30 EFEAHM COc1ccc(S(=O)(=O)C(N=Nc2ccc(C)cc2)=C(C)[O-])cc1 ZINC000096511626 473456049 /nfs/dbraw/zinc/45/60/49/473456049.db2.gz ZIUAEBXIKZTDTN-HTXNQAPBSA-N -1 3 346.408 2.792 50 30 EFEAHM COc1ccc(S(=O)(=O)/C(=N/[N-]c2ccc(C)cc2)C(C)=O)cc1 ZINC000096511626 473456054 /nfs/dbraw/zinc/45/60/54/473456054.db2.gz ZIUAEBXIKZTDTN-HTXNQAPBSA-N -1 3 346.408 2.792 50 30 EFEAHM C=CCN(Cc1cccc(OC)c1)Cc1c([O-])c(C)ncc1CO ZINC000952961163 1284916770 /nfs/dbraw/zinc/91/67/70/1284916770.db2.gz QEFONBZJIOCPGR-UHFFFAOYSA-N -1 3 328.412 2.785 50 30 EFEAHM O=C1[N-]/C(=N/N=C/c2ccccc2O)S[C@@H]1Cc1ccccc1 ZINC000022170936 202079567 /nfs/dbraw/zinc/07/95/67/202079567.db2.gz QVRZSFPZCRZFBQ-CLXYIWAZSA-N -1 3 325.393 2.556 50 30 EFEAHM CNC(=O)N([O-])[C@H]1N(/N=C/c2cccs2)C(=S)SC1(C)C ZINC000004795153 283343058 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COc1cc([O-])ccc1-c1c(C)c(-c2cnn(C)c2)nc(N)c1C#N ZINC000071497800 295005142 /nfs/dbraw/zinc/00/51/42/295005142.db2.gz QTVDDQALMLDXCC-UHFFFAOYSA-N -1 3 335.367 2.626 50 30 EFEAHM N#Cc1c(SCC(N)=O)nc2c(c1-c1ccc([O-])cc1)CCCC2 ZINC000000245777 471340428 /nfs/dbraw/zinc/34/04/28/471340428.db2.gz LNONQXVVUWXYQE-UHFFFAOYSA-N -1 3 339.420 2.782 50 30 EFEAHM CC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc([O-])c2C1=O ZINC000001725698 471396987 /nfs/dbraw/zinc/39/69/87/471396987.db2.gz WNFXUXZJJKTDOZ-OAHLLOKOSA-N -1 3 330.336 2.691 50 30 biogenic,in-vitro EFEAHM CC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c([O-])ccc(O)c2C1=O ZINC000001725698 471396993 /nfs/dbraw/zinc/39/69/93/471396993.db2.gz WNFXUXZJJKTDOZ-OAHLLOKOSA-N -1 3 330.336 2.691 50 30 biogenic,in-vitro EFEAHM Cc1ncc(CO)c(/C=N/N=C/c2c(O)ccc3ccccc32)c1[O-] ZINC000003003542 471430030 /nfs/dbraw/zinc/43/00/30/471430030.db2.gz PIKLSOWDNHWDHA-VGENTYGXSA-N -1 3 335.363 2.900 50 30 EFEAHM COC(=O)N1CCc2c(C#N)c([N-]C(=O)c3ccco3)sc2C1 ZINC000005255521 471494811 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CCOc1ccc(CCCn2ccc3[n-]c(=O)c(C#N)cc3c2=O)cc1 ZINC000067739726 472082239 /nfs/dbraw/zinc/08/22/39/472082239.db2.gz AQQYBJGGKOTDKN-UHFFFAOYSA-N -1 3 349.390 2.593 50 30 EFEAHM CC1=C/C(=N/C2=C(Cl)C(=O)c3c([O-])cccc3C2=O)C=CC1=O ZINC000100252716 472526530 /nfs/dbraw/zinc/52/65/30/472526530.db2.gz ZZIJZLKPURAUIU-DJKKODMXSA-N -1 3 327.723 2.748 50 30 EFEAHM COc1ccc(NC(=O)COc2ccc(/C=N/[O-])cc2OC)cc1 ZINC000012483666 524502842 /nfs/dbraw/zinc/50/28/42/524502842.db2.gz MFAVAKPAEKHETJ-VCHYOVAHSA-N -1 3 330.340 2.529 50 30 EFEAHM Cc1nnc(=O)[n-]c1NN=Cc1ccc(OCCc2ccccc2)cc1 ZINC000004422727 526323571 /nfs/dbraw/zinc/32/35/71/526323571.db2.gz CYCTXPAEDPRMDC-DEDYPNTBSA-N -1 3 349.394 2.541 50 30 EFEAHM Nc1nc2ccccc2n1/N=C/c1cc(Br)ccc1[O-] ZINC000004663985 210241965 /nfs/dbraw/zinc/24/19/65/210241965.db2.gz GJQADLIAEDFGBP-CAOOACKPSA-N -1 3 331.173 2.969 50 30 EFEAHM COc1ccc([C@@H]2[N-]c3nonc3N=C3CCCC(=O)C32)c(OC)c1 ZINC000020733939 212166397 /nfs/dbraw/zinc/16/63/97/212166397.db2.gz YCYGNPNJTKDLGH-HNNXBMFYSA-N -1 3 342.355 2.673 50 30 EFEAHM Cc1ccc(C)c(NC(=N)Nc2nc(C(F)(F)F)cc(=O)[n-]2)c1 ZINC000015745913 211848921 /nfs/dbraw/zinc/84/89/21/211848921.db2.gz XYIRRGRSUBDELK-UHFFFAOYSA-N -1 3 325.294 2.876 50 30 EFEAHM Cc1cc(C(=O)Nc2ccc(CC#N)cc2)ccc1[N-]S(C)(=O)=O ZINC000010314250 211162873 /nfs/dbraw/zinc/16/28/73/211162873.db2.gz DXJVIVUJSLUCRK-UHFFFAOYSA-N -1 3 343.408 2.685 50 30 EFEAHM O=C1Nc2ccccc2/C1=C1/S/C(=N/c2cccc([O-])c2)NC1=O ZINC000012377982 284928304 /nfs/dbraw/zinc/92/83/04/284928304.db2.gz QBPWXUQYOYYVHP-YPKPFQOOSA-N -1 3 337.360 2.606 50 30 EFEAHM COCc1cc(C)nc(SCC(=O)Nc2ccccc2[O-])c1C#N ZINC000004865885 210304924 /nfs/dbraw/zinc/30/49/24/210304924.db2.gz FFGVJQXFIFAYSK-UHFFFAOYSA-N -1 3 343.408 2.845 50 30 EFEAHM COc1ccc([C@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)CCC3)c(OC)c1 ZINC000012347376 295252941 /nfs/dbraw/zinc/25/29/41/295252941.db2.gz AQZLMWUGKJMWOO-CQSZACIVSA-N -1 3 341.367 2.697 50 30 EFEAHM COc1ccc([C@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)CCC3)c(OC)c1 ZINC000012347376 295252943 /nfs/dbraw/zinc/25/29/43/295252943.db2.gz AQZLMWUGKJMWOO-CQSZACIVSA-N -1 3 341.367 2.697 50 30 EFEAHM CCN(CC)c1ccc(/C=N/N2C(=O)c3ccccc3C2=O)c([O-])c1 ZINC000000257148 471341344 /nfs/dbraw/zinc/34/13/44/471341344.db2.gz ORSAHFJXOVNPLN-UDWIEESQSA-N -1 3 337.379 2.869 50 30 EFEAHM [O-]c1ccc(Br)cc1/C=N/n1c(CO)nc2ccccc21 ZINC000000274873 471342342 /nfs/dbraw/zinc/34/23/42/471342342.db2.gz HZMADSCMJFKQED-CAOOACKPSA-N -1 3 346.184 2.879 50 30 EFEAHM [O-]c1cc(O)ccc1/C=N/N1CCN(c2ccc(Cl)cc2)CC1 ZINC000000435374 471359675 /nfs/dbraw/zinc/35/96/75/471359675.db2.gz MBKIYLIWUOTXNT-XDHOZWIPSA-N -1 3 331.803 2.907 50 30 EFEAHM CC(=O)C1=C([O-])C(=O)N(c2nccs2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000000450044 471361542 /nfs/dbraw/zinc/36/15/42/471361542.db2.gz HVLPFDOKDTZXJZ-GFCCVEGCSA-N -1 3 345.336 2.540 50 30 EFEAHM CC([O-])=C1C(=O)C(=O)N(c2nccs2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000000450044 471361548 /nfs/dbraw/zinc/36/15/48/471361548.db2.gz HVLPFDOKDTZXJZ-GFCCVEGCSA-N -1 3 345.336 2.540 50 30 EFEAHM C=CCc1cccc(C=NN2C(=S)N=NC2c2ccccn2)c1[O-] ZINC000001294560 471384770 /nfs/dbraw/zinc/38/47/70/471384770.db2.gz XQIRIPNTUZJMAG-YBFXNURJSA-N -1 3 337.408 2.945 50 30 EFEAHM O=[N+]([O-])c1ccc(N=NCc2ccc([O-])c(Br)c2)nc1 ZINC000005616212 471514415 /nfs/dbraw/zinc/51/44/15/471514415.db2.gz SZARMZTYMDGQRW-GIDUJCDVSA-N -1 3 337.133 2.904 50 30 EFEAHM O=c1[n-][nH]c2c1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(CCCC1=O)N2 ZINC000018195472 471972717 /nfs/dbraw/zinc/97/27/17/471972717.db2.gz CKFURAYIPJFGTC-GFCCVEGCSA-N -1 3 326.312 2.588 50 30 EFEAHM C=C(C)CN1CCN([C@@H](C(=O)[O-])c2c(C)[nH]c3ccccc32)CC1 ZINC000020724958 471992330 /nfs/dbraw/zinc/99/23/30/471992330.db2.gz BXMZLWBNRMJNRJ-GOSISDBHSA-N -1 3 327.428 2.796 50 30 EFEAHM Cc1cc(=O)oc2cc(NC(=O)CCCCCCC(=O)N[O-])ccc12 ZINC000064859456 472882706 /nfs/dbraw/zinc/88/27/06/472882706.db2.gz YSRCADVJNRJJAV-UHFFFAOYSA-N -1 3 346.383 2.886 50 30 in-vitro EFEAHM Cc1cc(=O)[n-]c(NC(=N)Nc2ccc(Oc3ccccc3)cc2)n1 ZINC000017824505 526120648 /nfs/dbraw/zinc/12/06/48/526120648.db2.gz KJFCEDOEAVKEPY-UHFFFAOYSA-N -1 3 335.367 2.929 50 30 EFEAHM CCOC(=O)N1CCc2c(C#N)c([N-]C(=O)c3ccco3)sc2C1 ZINC000004281012 210160580 /nfs/dbraw/zinc/16/05/80/210160580.db2.gz AIMRPIFCDXHXAF-UHFFFAOYSA-N -1 3 345.380 2.980 50 30 EFEAHM O=C(CCCCCN1C(=O)c2cccc3cccc(c32)C1=O)N[O-] ZINC000003873638 210082176 /nfs/dbraw/zinc/08/21/76/210082176.db2.gz JTDYUFSDZATMKU-UHFFFAOYSA-N -1 3 326.352 2.502 50 30 investigational EFEAHM COc1ccc(C)cc1-n1cc([O-])c(-c2nc3ccccc3[nH]2)c1N ZINC000005009257 286293258 /nfs/dbraw/zinc/29/32/58/286293258.db2.gz WLWZKRGFWBFABZ-UHFFFAOYSA-N -1 3 334.379 2.597 50 30 EFEAHM CC1(C)CC(=O)C2C(=Nc3nonc3[N-][C@@H]2c2ccc(O)cc2)C1 ZINC000012391388 278184258 /nfs/dbraw/zinc/18/42/58/278184258.db2.gz HSWLGJIEIWMSCU-CQSZACIVSA-N -1 3 326.356 2.997 50 30 EFEAHM CCCCCCCCN1C(=O)N(C)[C@H](N([O-])C(=O)NC)C1(C)C ZINC000008686841 278670024 /nfs/dbraw/zinc/67/00/24/278670024.db2.gz NKTGTVYDYJHUKC-CYBMUJFWSA-N -1 3 328.457 2.850 50 30 EFEAHM CC1(C)CC2=C(C(=O)C1)[C@@]([O-])(C(F)(F)F)C(=O)N2c1ccccc1 ZINC000006733533 280913960 /nfs/dbraw/zinc/91/39/60/280913960.db2.gz RULMSDQKTPKAPZ-INIZCTEOSA-N -1 3 339.313 2.970 50 30 EFEAHM O=C(Cc1ccc2c(c1)OCCCO2)Nc1n[n-]c([C@H]2CCCO2)n1 ZINC000095475084 473211291 /nfs/dbraw/zinc/21/12/91/473211291.db2.gz ZODBAZQQKUQIDY-CYBMUJFWSA-N -1 3 344.371 2.648 50 30 EFEAHM O=C(Cc1cc(F)c(F)cc1F)Nc1n[n-]c([C@H]2CCCO2)n1 ZINC000095473575 473211678 /nfs/dbraw/zinc/21/16/78/473211678.db2.gz MUNHJVAOSRXPHR-LLVKDONJSA-N -1 3 326.278 2.904 50 30 EFEAHM COc1ccc(N2C([O-])=CC(=C3C(=O)CC(C)(C)CC3=O)C2O)cc1 ZINC000095481320 473212639 /nfs/dbraw/zinc/21/26/39/473212639.db2.gz MWOLHNMLWYIKEM-CYBMUJFWSA-N -1 3 343.379 2.776 50 30 EFEAHM CC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc(Br)ccc1[O-] ZINC000000291409 471343323 /nfs/dbraw/zinc/34/33/23/471343323.db2.gz HTBXTNVZKLGPNS-GFCCVEGCSA-N -1 3 341.230 2.537 50 30 EFEAHM C=CCc1cccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c1[O-] ZINC000000437337 471360062 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Nc1c(-c2nc(-c3ccccc3)cs2)c([O-])cn1-c1nccs1 ZINC000218526141 241328665 /nfs/dbraw/zinc/32/86/65/241328665.db2.gz IHUZFRPEBQXHNE-UHFFFAOYSA-N -1 3 340.433 2.983 50 30 EFEAHM COc1ccc([C@H]2[N-]c3nonc3N=C3CCCC(=O)C32)cc1OC ZINC000012321737 211346042 /nfs/dbraw/zinc/34/60/42/211346042.db2.gz CHNOTAYMEGRUAW-OAHLLOKOSA-N -1 3 342.355 2.673 50 30 EFEAHM CCOc1ccccc1-n1cc([O-])c(-c2nc3ccccc3[nH]2)c1N ZINC000005012164 276382863 /nfs/dbraw/zinc/38/28/63/276382863.db2.gz FTXTUQZYTNEGBF-UHFFFAOYSA-N -1 3 334.379 2.678 50 30 EFEAHM COc1cc(OC)cc([C@H]2[N-]c3nonc3N=C3CCCC(=O)C32)c1 ZINC000012389530 295013604 /nfs/dbraw/zinc/01/36/04/295013604.db2.gz IIHYJHQKRPXJCR-OAHLLOKOSA-N -1 3 342.355 2.673 50 30 EFEAHM COc1ccc([C@@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)CCC3)cc1OC ZINC000018195518 295233063 /nfs/dbraw/zinc/23/30/63/295233063.db2.gz KRUTVRXPKDNSDW-AWEZNQCLSA-N -1 3 341.367 2.697 50 30 EFEAHM COc1ccc([C@@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)CCC3)cc1OC ZINC000018195518 295233064 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2.500 50 30 EFEAHM COc1cc(/C=N/n2c(SC)nnc2C(F)F)cc(OC)c1[O-] ZINC000002789502 471421366 /nfs/dbraw/zinc/42/13/66/471421366.db2.gz QKLMDKCANCDCJA-OMCISZLKSA-N -1 3 344.343 2.543 50 30 EFEAHM Cc1ccc2nc(C3C(=N)N(Cc4ccccc4F)C=C3[O-])[nH]c2c1 ZINC000015859752 471919888 /nfs/dbraw/zinc/91/98/88/471919888.db2.gz DBTILVUHGBUMPC-UHFFFAOYSA-N -1 3 336.370 2.723 50 30 EFEAHM CC[C@H](C)c1ccc(S(=O)(=O)N/N=C/c2cccc(O)c2[O-])cc1 ZINC000017072383 471956202 /nfs/dbraw/zinc/95/62/02/471956202.db2.gz AEGMUUZUZFSSQO-HWQJWEFDSA-N -1 3 348.424 2.924 50 30 EFEAHM O=C1[N-]/C(=N/N=C/c2ccccc2)S[C@H]1Cc1ccc(F)cc1 ZINC000018209075 471972309 /nfs/dbraw/zinc/97/23/09/471972309.db2.gz NGZPQDUZMIUVIC-BKQORJHRSA-N -1 3 327.384 2.990 50 30 EFEAHM CCc1ccc(S(=O)(=O)N/N=C\c2cc(Cl)ccc2[O-])cc1 ZINC000032575581 472443802 /nfs/dbraw/zinc/44/38/02/472443802.db2.gz KISGHSJOWWJAJM-YVLHZVERSA-N -1 3 338.816 2.920 50 30 EFEAHM CN(C)c1ccc(-c2c3c(nc(N)c2C#N)-c2cccc([O-])c2C3)cn1 ZINC000071749302 472558088 /nfs/dbraw/zinc/55/80/88/472558088.db2.gz ZQVQLDZMWHOPGP-UHFFFAOYSA-N -1 3 343.390 2.940 50 30 EFEAHM COc1cc([O-])ccc1-c1cc(-c2c(C)n[nH]c2C)nc(N)c1C#N ZINC000071752626 472560472 /nfs/dbraw/zinc/56/04/72/472560472.db2.gz JVAFYCMYERXCRM-UHFFFAOYSA-N -1 3 335.367 2.924 50 30 EFEAHM C=CCN(Cc1cccc(C#N)c1)C(=O)c1cc2c(cc1[O-])OCO2 ZINC000119891869 472599064 /nfs/dbraw/zinc/59/90/64/472599064.db2.gz SXNBAXAYGGANDE-UHFFFAOYSA-N -1 3 336.347 2.821 50 30 EFEAHM Cc1ccccc1COc1ccc(C=NNc2[n-]c(=O)nnc2C)cc1 ZINC000004422724 525173526 /nfs/dbraw/zinc/17/35/26/525173526.db2.gz CCSCMEWAKIRENF-RGVLZGJSSA-N -1 3 349.394 2.807 50 30 EFEAHM