smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(C=NNc2nc([O-])cs2)cc(OC)c1OC ZINC000009189461 406804968 /nfs/dbraw/zinc/80/49/68/406804968.db2.gz FTTJVOUPARAIBB-NSIKDUERSA-N -1 3 309.347 1.265 40 30 DDEBHM C[C@H]1[C@H](c2ccccc2)C(C#N)(C#N)[C@@]2(C#N)C[C@]1(O)[N-]C2=O ZINC000001087502 406663632 /nfs/dbraw/zinc/66/36/32/406663632.db2.gz ZGJJMIGIWNLDBB-BYMSMCERSA-N -1 3 306.325 1.172 40 30 DDEBHM COc1cc(/C=N/NC(N)=S)cc(Br)c1[O-] ZINC000006089314 181312224 /nfs/dbraw/zinc/31/22/24/181312224.db2.gz HEBLSLVQNCDJRA-UUILKARUSA-N -1 3 304.169 1.330 40 30 DDEBHM COC(=O)c1cc(=O)nc(N/N=C/c2ccccc2[O-])s1 ZINC000006385179 181336353 /nfs/dbraw/zinc/33/63/53/181336353.db2.gz GKQXOMAJFWFUMN-VGOFMYFVSA-N -1 3 305.315 1.442 40 30 DDEBHM NC1=NN(c2ccccc2)C(=O)C1=N[N-]c1cccnc1Cl ZINC000005774211 181282907 /nfs/dbraw/zinc/28/29/07/181282907.db2.gz PDYWNTMLGVBASG-YBFXNURJSA-N -1 3 314.736 1.822 40 30 DDEBHM Cc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccncc2)C1=O ZINC000408529025 418810016 /nfs/dbraw/zinc/81/00/16/418810016.db2.gz ZOBSGQKVTCRPLF-ZDUSSCGKSA-N -1 3 322.324 1.992 40 30 DDEBHM C[C@H]1O[C@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c([O-])cccc1C2=O ZINC000004983926 278525133 /nfs/dbraw/zinc/52/51/33/278525133.db2.gz XUWPJKDMEZSVTP-SFKPRXIGSA-N -1 3 300.266 1.171 40 30 DDEBHM COc1c(C)cccc1C(=O)[N-]C(=S)N=C1NCCS1 ZINC000021596255 257217655 /nfs/dbraw/zinc/21/76/55/257217655.db2.gz XIIFRTNESNXJIW-UHFFFAOYSA-N -1 3 309.416 1.711 40 30 DDEBHM COC(=O)CC(C=Cc1c(C)[n-]oc1=O)=C1C(=O)ON=C1C ZINC000005159278 181211639 /nfs/dbraw/zinc/21/16/39/181211639.db2.gz UOKQIAIOBGFMTL-OWZSENBOSA-N -1 3 306.274 1.494 40 30 DDEBHM CCOc1cc(/C=N/[O-])cc(Br)c1OCC(N)=O ZINC000005953421 257218741 /nfs/dbraw/zinc/21/87/41/257218741.db2.gz SQCBBZOQUCWTRU-LHHJGKSTSA-N -1 3 317.139 1.520 40 30 DDEBHM CCCn1[n-]cc/c1=N\C(=O)COc1ccc(C#N)cc1OC ZINC000193178898 201003440 /nfs/dbraw/zinc/00/34/40/201003440.db2.gz KQJHFNGYRPTSBE-XDJHFCHBSA-N -1 3 314.345 1.613 40 30 DDEBHM CCN1C(=O)C(CC(=O)[O-])=C(C(=O)c2ccccn2)C1SC ZINC000062716339 257129018 /nfs/dbraw/zinc/12/90/18/257129018.db2.gz BSWIQNLHIWTUOO-OAHLLOKOSA-N -1 3 320.370 1.587 40 30 DDEBHM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccncc3)C2=O)cc1 ZINC000408528253 418809613 /nfs/dbraw/zinc/80/96/13/418809613.db2.gz UXWKQUCPWIZZHH-CQSZACIVSA-N -1 3 322.324 1.992 40 30 DDEBHM CCOC(=O)c1sc([N-]C(=S)NC(C)=O)c(C#N)c1C ZINC000021596507 264265929 /nfs/dbraw/zinc/26/59/29/264265929.db2.gz OYDYZXFKWRYDAX-UHFFFAOYSA-N -1 3 311.388 1.938 40 30 DDEBHM O=C1[C@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccc(O)cc1[O-])C31CC1 ZINC000004474998 181112167 /nfs/dbraw/zinc/11/21/67/181112167.db2.gz AOSRHVBECSSYLY-WIHLHEQOSA-N -1 3 324.336 1.629 40 30 DDEBHM O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccc(O)cc1[O-])C31CC1 ZINC000012428545 406845581 /nfs/dbraw/zinc/84/55/81/406845581.db2.gz AOSRHVBECSSYLY-LCLFPERTSA-N -1 3 324.336 1.629 40 30 DDEBHM Cc1ccc(NC(=N)Nc2nc(C)c(CC#N)c(=O)[n-]2)c(C)c1 ZINC000020555632 182231583 /nfs/dbraw/zinc/23/15/83/182231583.db2.gz GSSUMYCWOXVZAY-UHFFFAOYSA-N -1 3 310.361 1.820 40 30 DDEBHM Cc1nc(N2CCN(Cc3ccccc3)CC2)[n-]c(=O)c1CC#N ZINC000013639811 406864773 /nfs/dbraw/zinc/86/47/73/406864773.db2.gz AHOOVHQKNQLTSK-UHFFFAOYSA-N -1 3 323.400 1.467 40 30 DDEBHM COc1cc2ccc(C=NNC(=N)[S-])nc2c([N+](=O)[O-])c1 ZINC000005639769 181267377 /nfs/dbraw/zinc/26/73/77/181267377.db2.gz APLLVNZIAHRDGI-MKMNVTDBSA-N -1 3 305.319 1.730 40 30 DDEBHM COc1cc2c(c([O-])c1)C(=O)[C@@]1(O2)C(OC)=CC(=O)C[C@H]1C ZINC000031168542 295030412 /nfs/dbraw/zinc/03/04/12/295030412.db2.gz RFVMVHYMAGKNDK-BCTVWOGZSA-N -1 3 304.298 1.854 40 30 biogenic,in-vitro DDEBHM C[C@H]1O[C@H](CC(N)=O)CC2=C1C(=O)c1c([O-])cccc1C2=O ZINC000014612148 352151425 /nfs/dbraw/zinc/15/14/25/352151425.db2.gz VENLWOFOMJQPFA-SFYZADRCSA-N -1 3 301.298 1.121 40 30 in-vitro DDEBHM COC(=O)C[C@@H]1CC2=C(C(=O)c3c([O-])cccc3C2=O)[C@H](C)O1 ZINC000014612143 277064861 /nfs/dbraw/zinc/06/48/61/277064861.db2.gz FMEUWIKCSICJBO-IUCAKERBSA-N -1 3 316.309 1.808 40 30 biogenic,in-vitro DDEBHM CCCn1nnnc1[N-]C(=O)COc1ccccc1[N+](=O)[O-] ZINC000000569557 519897160 /nfs/dbraw/zinc/89/71/60/519897160.db2.gz IAOCMDNTEUTRNX-UHFFFAOYSA-N -1 3 306.282 1.658 40 30 DDEBHM Cc1ccc(S(=O)(=O)OC[C@@H]2CCCN2CC(=O)[O-])cc1 ZINC000079390419 292185326 /nfs/dbraw/zinc/18/53/26/292185326.db2.gz KRCFCWVRGXEZLO-LBPRGKRZSA-N -1 3 313.375 1.249 40 30 DDEBHM C=CCc1cccc(CN2CCn3c(CO)nnc3C2)c1[O-] ZINC000057822994 184055574 /nfs/dbraw/zinc/05/55/74/184055574.db2.gz OHBVWPXMKJSAIB-UHFFFAOYSA-N -1 3 300.362 1.220 40 30 DDEBHM Cc1ncc(CO)c(CN=Nc2nncc3ccccc32)c1[O-] ZINC000006287652 181326443 /nfs/dbraw/zinc/32/64/43/181326443.db2.gz CPPSCNDSPRUBFP-UFWORHAWSA-N -1 3 309.329 1.977 40 30 DDEBHM CCCc1cc(=O)[n-]c(NC(=N)Nc2ccccc2OC)n1 ZINC000020503576 182225286 /nfs/dbraw/zinc/22/52/86/182225286.db2.gz JGVTVCMPLFKTRG-UHFFFAOYSA-N -1 3 301.350 1.789 40 30 DDEBHM C=CCNC(=O)C[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000006295774 257218849 /nfs/dbraw/zinc/21/88/49/257218849.db2.gz LQWNHFANQVOJNJ-UHFFFAOYSA-N -1 3 323.201 1.574 40 30 DDEBHM CN(C)c1cccc(C(=O)NCCCCCCC(=O)N[O-])c1 ZINC000584566828 337362521 /nfs/dbraw/zinc/36/25/21/337362521.db2.gz LJZNODBYBQANAC-UHFFFAOYSA-N -1 3 307.394 1.938 40 30 DDEBHM C=C[C@H]1CN2CC[C@H]1C[C@@H]2C[N-]S(=O)(=O)c1cccs1 ZINC000008300022 483917984 /nfs/dbraw/zinc/91/79/84/483917984.db2.gz LKCLIPCSEFWUET-RWMBFGLXSA-N -1 3 312.460 1.923 40 30 biogenic,in-vitro DDEBHM C[C@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)c1c([O-])cccc1C2=O ZINC000004983928 278525158 /nfs/dbraw/zinc/52/51/58/278525158.db2.gz XUWPJKDMEZSVTP-FSVYGMKVSA-N -1 3 300.266 1.171 40 30 DDEBHM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]/N=C/c2ccc(O)cc2)c1 ZINC000005751068 181280646 /nfs/dbraw/zinc/28/06/46/181280646.db2.gz VEZQDTVEYMLZAJ-NTEUORMPSA-N -1 3 321.314 1.613 40 30 DDEBHM Cc1nc(NC(=N)Nc2ccc(Cl)cc2)[n-]c(=O)c1CC#N ZINC000020503052 182225256 /nfs/dbraw/zinc/22/52/56/182225256.db2.gz CQZBSMXFBCAICE-UHFFFAOYSA-N -1 3 316.752 1.856 40 30 DDEBHM CCN1C(=O)C(CC(=O)[O-])=C(C(=O)c2ccccn2)C1SC ZINC000062716340 257128804 /nfs/dbraw/zinc/12/88/04/257128804.db2.gz BSWIQNLHIWTUOO-HNNXBMFYSA-N -1 3 320.370 1.587 40 30 DDEBHM O=c1[nH]ncc(NN=Cc2ccccc2[O-])c1Br ZINC000016771207 182060226 /nfs/dbraw/zinc/06/02/26/182060226.db2.gz WALFSSDYKRABQC-ACAGNQJTSA-N -1 3 309.123 1.684 40 30 DDEBHM COC(=O)CC(C=Cc1c(C)[n-]oc1=O)=C1C(=O)ON=C1C ZINC000016980834 182067678 /nfs/dbraw/zinc/06/76/78/182067678.db2.gz UOKQIAIOBGFMTL-RBCGRJENSA-N -1 3 306.274 1.494 40 30 DDEBHM Cc1cc(=O)[n-]c(NN=Cc2ccc(N3CCOCC3)cc2)n1 ZINC000012555283 406848172 /nfs/dbraw/zinc/84/81/72/406848172.db2.gz OXVSPBNYFHEIGE-GZTJUZNOSA-N -1 3 313.361 1.361 40 30 DDEBHM C=CCn1nnc([N-]C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1 ZINC000010010763 257218156 /nfs/dbraw/zinc/21/81/56/257218156.db2.gz DIXIOXJNRSOMRQ-UHFFFAOYSA-N -1 3 308.685 1.673 40 30 DDEBHM [O-]c1ccccc1/C=N/NC(=S)N/N=C/c1ccccc1O ZINC000001682125 406674478 /nfs/dbraw/zinc/67/44/78/406674478.db2.gz IPCADHRTCDSGLW-CZCYGEDCSA-N -1 3 314.370 1.930 40 30 DDEBHM CCOC(=O)c1c([O-])coc1NC12CC3CC(CC(C3)C1)C2 ZINC000005809235 181285458 /nfs/dbraw/zinc/28/54/58/181285458.db2.gz ASXZYORNSASMOA-UHFFFAOYSA-N -1 3 305.374 1.919 40 30 DDEBHM C#CCOc1ccc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc1 ZINC000409026599 418812504 /nfs/dbraw/zinc/81/25/04/418812504.db2.gz TYKXLZBMZNSXHM-LCYFTJDESA-N -1 3 300.339 1.805 40 30 DDEBHM CSC1C(C(=O)c2ccccn2)=C(CC(=O)[O-])C(=O)N1C ZINC000062716233 257129193 /nfs/dbraw/zinc/12/91/93/257129193.db2.gz JPUCYPZSQWFTKK-CQSZACIVSA-N -1 3 306.343 1.197 40 30 DDEBHM C=CCc1cccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c1[O-] ZINC000036636317 406981642 /nfs/dbraw/zinc/98/16/42/406981642.db2.gz CMHYFARRXIAEGN-UHFFFAOYSA-N -1 3 316.382 1.719 40 30 DDEBHM COc1ccc(/C(=N/NC(N)=S)c2ccccc2)c([O-])c1 ZINC000005720326 181276211 /nfs/dbraw/zinc/27/62/11/181276211.db2.gz CSJCIQGSOWPUSO-SAPNQHFASA-N -1 3 301.371 1.986 40 30 DDEBHM Cc1cc(C)n(-c2nnc(C)n2/N=C/c2ccc(O)c([O-])c2)n1 ZINC000002742509 406698739 /nfs/dbraw/zinc/69/87/39/406698739.db2.gz QJJSORVGRQRNDN-LZYBPNLTSA-N -1 3 312.333 1.682 40 30 DDEBHM O=C(N[C@@H](C(=O)N[O-])[C@H](NO)c1ccccc1)c1ccccc1 ZINC000004522198 181119564 /nfs/dbraw/zinc/11/95/64/181119564.db2.gz AFFHPTMDJNPBLI-ZIAGYGMSSA-N -1 3 315.329 1.011 40 30 DDEBHM CCN1CCN(C2=NC3(CCC(C)CC3)C(C#N)=C([O-])N2)CC1 ZINC000020636668 182241552 /nfs/dbraw/zinc/24/15/52/182241552.db2.gz MGTYTDNIVKAXJV-UUCFBXCCSA-N -1 3 317.437 1.198 40 30 DDEBHM CCOC(=O)c1c([O-])csc1NC(=O)c1ccc(OC)cc1 ZINC000000803061 406658934 /nfs/dbraw/zinc/65/89/34/406658934.db2.gz QUKLHBTTZLNFMI-UHFFFAOYSA-N -1 3 321.354 1.516 40 30 DDEBHM [O-]c1ccccc1/C=N\N=C/N/N=C\N/N=C/c1ccccc1O ZINC000104103418 407346230 /nfs/dbraw/zinc/34/62/30/407346230.db2.gz XZKZYEGOUIVVOQ-BUOZRGFLSA-N -1 3 324.344 1.617 40 30 DDEBHM Cc1c(C#N)c(=O)n(C[C@H](C)O)c([O-])c1CN1CCCCC1 ZINC000019681543 182136395 /nfs/dbraw/zinc/13/63/95/182136395.db2.gz VYDOPBLEJFIMFI-NSHDSACASA-N -1 3 305.378 1.101 40 30 DDEBHM COc1cc2c(c([O-])c1)C(=O)[C@]1(O2)C(OC)=CC(=O)C[C@@H]1C ZINC000031168538 286251360 /nfs/dbraw/zinc/25/13/60/286251360.db2.gz RFVMVHYMAGKNDK-ZKANADHPSA-N -1 3 304.298 1.854 40 30 biogenic,in-vitro DDEBHM [O-]c1ccccc1/C=N\NC(=S)N/N=C\c1ccccc1O ZINC000073053890 191274539 /nfs/dbraw/zinc/27/45/39/191274539.db2.gz IPCADHRTCDSGLW-CQRYCMKKSA-N -1 3 314.370 1.930 40 30 DDEBHM COc1cc([O-])c2c(c1)C(=O)C1=C(C2=O)[C@H](C)O[C@@H](C)[C@H]1O ZINC000006200017 286239061 /nfs/dbraw/zinc/23/90/61/286239061.db2.gz OEGMNTPJRJBUIK-SLQXFBPESA-N -1 3 304.298 1.245 40 30 DDEBHM COc1cc(CN=Nc2nc3nc[n-]c(O)c-3n2)ccc1O ZINC000254317316 407465341 /nfs/dbraw/zinc/46/53/41/407465341.db2.gz JTUNIYDQZQSRSO-UHFFFAOYSA-N -1 3 300.278 1.219 40 30 DDEBHM COc1cc(CN=Nc2nc3c([n-]2)nc[nH]c3=O)ccc1O ZINC000254317316 407465347 /nfs/dbraw/zinc/46/53/47/407465347.db2.gz JTUNIYDQZQSRSO-UHFFFAOYSA-N -1 3 300.278 1.219 40 30 DDEBHM C#CCOc1cccc(/C=C2\SC([N-]C(C)=O)=NC2=O)c1 ZINC000409025951 418812433 /nfs/dbraw/zinc/81/24/33/418812433.db2.gz BPPVLFQJXYXEHH-LCYFTJDESA-N -1 3 300.339 1.805 40 30 DDEBHM C#CCOc1cccc(CN2CCc3nc(C)[n-]c(=O)c3CC2)c1 ZINC000019286445 182112737 /nfs/dbraw/zinc/11/27/37/182112737.db2.gz IMFGRNIGEFQNFM-UHFFFAOYSA-N -1 3 323.396 1.691 40 30 DDEBHM Cc1nnc(N=NCc2cc(Br)ccc2[O-])n1N ZINC000016363390 182041752 /nfs/dbraw/zinc/04/17/52/182041752.db2.gz VFXVANLOTKOXPK-ACAGNQJTSA-N -1 3 311.143 1.214 40 30 DDEBHM CSC1C(C(=O)C2CC2)=C(CC(=O)[O-])C(=O)N1CC(C)C ZINC000062716444 257129169 /nfs/dbraw/zinc/12/91/69/257129169.db2.gz KVTVRTFCDQOQAJ-HNNXBMFYSA-N -1 3 311.403 1.924 40 30 DDEBHM COc1cc(CN=NC(N)=S)cc(Br)c1[O-] ZINC000054208913 407180569 /nfs/dbraw/zinc/18/05/69/407180569.db2.gz HEBLSLVQNCDJRA-QCDXTXTGSA-N -1 3 304.169 1.742 40 30 DDEBHM C/C(=N\NS(=O)(=O)c1ccc(N)cc1)c1ccccc1[O-] ZINC000104326839 407350581 /nfs/dbraw/zinc/35/05/81/407350581.db2.gz BQHQQDLJQRYXAE-MHWRWJLKSA-N -1 3 305.359 1.677 40 30 DDEBHM COc1cc2c(c([O-])c1)C(=O)[C@]1(O2)C(OC)=CC(=O)C[C@H]1C ZINC000031168534 286251285 /nfs/dbraw/zinc/25/12/85/286251285.db2.gz RFVMVHYMAGKNDK-VPTHRUTESA-N -1 3 304.298 1.854 40 30 biogenic,in-vitro DDEBHM COc1cc(C=NNc2nc([O-])cs2)ccc1OCC#N ZINC000006441230 352117264 /nfs/dbraw/zinc/11/72/64/352117264.db2.gz VLBKWSCOVWBWLN-VIZOYTHASA-N -1 3 304.331 1.150 40 30 DDEBHM C=CCn1nnc([N-]C(=O)c2cc([N+](=O)[O-])ccc2Cl)n1 ZINC000010010764 406816989 /nfs/dbraw/zinc/81/69/89/406816989.db2.gz CZPKPCYEDGFYJL-UHFFFAOYSA-N -1 3 308.685 1.673 40 30 DDEBHM CCOc1ccc(CN=Nc2nc3c([n-]2)nc[nH]c3=O)c(O)c1 ZINC000006564707 406738120 /nfs/dbraw/zinc/73/81/20/406738120.db2.gz NPXGCTARMZANFF-UBKPWBPPSA-N -1 3 314.305 1.197 40 30 DDEBHM COC(=O)c1cc(=O)nc(N/N=C\c2ccccc2[O-])s1 ZINC000008659440 406793166 /nfs/dbraw/zinc/79/31/66/406793166.db2.gz GKQXOMAJFWFUMN-AUWJEWJLSA-N -1 3 305.315 1.442 40 30 DDEBHM COc1cc([O-])c2c(c1)C(=O)C1=C(C2=O)[C@H](C)O[C@H](C)[C@@H]1O ZINC000006175834 286239203 /nfs/dbraw/zinc/23/92/03/286239203.db2.gz OEGMNTPJRJBUIK-JKBMUGKNSA-N -1 3 304.298 1.245 40 30 DDEBHM C[C@@H]1[C@@]2(C#N)C(=O)[N-][C@]1(O)C[C@@H](c1ccccc1)C2(C#N)C#N ZINC000102717076 407326014 /nfs/dbraw/zinc/32/60/14/407326014.db2.gz CDQRUXMHJJPZRU-DTJGQCLQSA-N -1 3 306.325 1.172 40 30 DDEBHM CCSC1C(C(=O)c2ccco2)=C(CC(=O)[O-])C(=O)N1C ZINC000062716269 257129270 /nfs/dbraw/zinc/12/92/70/257129270.db2.gz PLVKICLSSOXVTB-CQSZACIVSA-N -1 3 309.343 1.785 40 30 DDEBHM C[C@@H]1O[C@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c([O-])cccc1C2=O ZINC000004983927 279056943 /nfs/dbraw/zinc/05/69/43/279056943.db2.gz XUWPJKDMEZSVTP-UOSCCXBLSA-N -1 3 300.266 1.171 40 30 in-vivo DDEBHM CC1(C)O[C@H]2O[C@H](COC(=O)c3ccccc3)/C(=N\[O-])[C@H]2O1 ZINC000104111060 407346948 /nfs/dbraw/zinc/34/69/48/407346948.db2.gz QUQPNOIDCLSRCH-YBFPKYAFSA-N -1 3 307.302 1.550 40 30 DDEBHM COc1cc([O-])c2c(c1)C(=O)C1=C(C2=O)[C@H](C)O[C@@H](C)[C@@H]1O ZINC000006200005 277833643 /nfs/dbraw/zinc/83/36/43/277833643.db2.gz OEGMNTPJRJBUIK-LEJLMFORSA-N -1 3 304.298 1.245 40 30 DDEBHM O=C([O-])c1ccc(NC(=O)C[n+]2ccc(/C=N/[O-])cc2)cc1 ZINC000001768255 331467742 /nfs/dbraw/zinc/46/77/42/331467742.db2.gz WMRDIYZICQCFQC-UHFFFAOYSA-O -1 3 300.294 1.119 40 30 DDEBHM NS(=O)(=O)c1ccc(NN=Cc2cccc(O)c2[O-])cc1 ZINC000007653717 181483518 /nfs/dbraw/zinc/48/35/18/181483518.db2.gz CQOLBAAOLAYDEM-OVCLIPMQSA-N -1 3 307.331 1.191 40 30 DDEBHM CC1(C)O[C@H]2O[C@H](COC(=O)c3ccccc3)/C(=N/[O-])[C@H]2O1 ZINC000005081285 406733738 /nfs/dbraw/zinc/73/37/38/406733738.db2.gz QUQPNOIDCLSRCH-DUATZDSKSA-N -1 3 307.302 1.550 40 30 DDEBHM C=CCn1nnc([N-]C(=O)c2ccc([N+](=O)[O-])cc2Cl)n1 ZINC000010010768 406816527 /nfs/dbraw/zinc/81/65/27/406816527.db2.gz FLGKVKDHODAEJE-UHFFFAOYSA-N -1 3 308.685 1.673 40 30 DDEBHM N=C(NN=Cc1ccccc1[O-])C(=N)NN=Cc1ccccc1O ZINC000035977144 406975344 /nfs/dbraw/zinc/97/53/44/406975344.db2.gz SWXSQBCCDCCOBD-QJUDHZBZSA-N -1 3 324.344 1.180 40 30 DDEBHM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccncc3)C2=O)c1 ZINC000408527346 418809810 /nfs/dbraw/zinc/80/98/10/418809810.db2.gz MWECGVKXXVEKNM-CQSZACIVSA-N -1 3 322.324 1.992 40 30 DDEBHM Cc1ccc(S(=O)(=O)OC[C@@H]2CCN(CC(=O)[O-])C2)cc1 ZINC000079390423 185167921 /nfs/dbraw/zinc/16/79/21/185167921.db2.gz QCQZYWOLNLQGLO-GFCCVEGCSA-N -1 3 313.375 1.107 40 30 DDEBHM CC(=O)[N-]C1=NN=C(NC(C)=O)C1=NNc1cccc(Cl)c1 ZINC000006692597 181371097 /nfs/dbraw/zinc/37/10/97/181371097.db2.gz HFWHDMMZKMKVAO-UHFFFAOYSA-N -1 3 320.740 1.106 40 30 DDEBHM CCSC1C(C(=O)c2ccco2)=C(CC(=O)[O-])C(=O)N1C ZINC000062716270 257128654 /nfs/dbraw/zinc/12/86/54/257128654.db2.gz PLVKICLSSOXVTB-AWEZNQCLSA-N -1 3 309.343 1.785 40 30 DDEBHM [O-]c1ccccc1/C=N\N=C/N/N=C\N/N=C\c1ccccc1O ZINC000104103415 407346800 /nfs/dbraw/zinc/34/68/00/407346800.db2.gz XZKZYEGOUIVVOQ-XFQWXJFMSA-N -1 3 324.344 1.617 40 30 DDEBHM CCN1CCN(C2=NC3(CCC(C)CC3)C(C#N)=C([O-])N2)CC1 ZINC000020636665 182241011 /nfs/dbraw/zinc/24/10/11/182241011.db2.gz MGTYTDNIVKAXJV-XOYHFGRZSA-N -1 3 317.437 1.198 40 30 DDEBHM CC1(C)O[C@H]2O[C@H](COC(=O)c3ccccc3)/C(=N\[O-])[C@@H]2O1 ZINC000104111048 407347030 /nfs/dbraw/zinc/34/70/30/407347030.db2.gz QUQPNOIDCLSRCH-GQMUGIGLSA-N -1 3 307.302 1.550 40 30 DDEBHM Cc1cc(C)nc(NC(=S)N/N=C\c2ccc([O-])cn2)n1 ZINC000005203045 181216020 /nfs/dbraw/zinc/21/60/20/181216020.db2.gz VXQPGTSUZFKFTN-UUASQNMZSA-N -1 3 302.363 1.515 40 30 DDEBHM Cc1c(C#N)c(=O)n(CCCO)c([O-])c1CN1CCCCC1 ZINC000019680979 182135986 /nfs/dbraw/zinc/13/59/86/182135986.db2.gz SUHNLTKVHGUCDT-UHFFFAOYSA-N -1 3 305.378 1.102 40 30 DDEBHM NC(=O)c1noc([C@H](CCCc2ccccc2)CC(=O)N[O-])n1 ZINC000087493311 185226784 /nfs/dbraw/zinc/22/67/84/185226784.db2.gz AEMYKDUCBXYDSS-LLVKDONJSA-N -1 3 318.333 1.171 40 30 DDEBHM N#CCC(=O)[N-]N1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O ZINC000003045368 406711690 /nfs/dbraw/zinc/71/16/90/406711690.db2.gz CDDXZBJGJHQRDV-UHFFFAOYSA-N -1 3 324.252 1.289 40 30 DDEBHM C[C@@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)c1c([O-])cccc1C2=O ZINC000004983929 406729868 /nfs/dbraw/zinc/72/98/68/406729868.db2.gz XUWPJKDMEZSVTP-XMBDNQPKSA-N -1 3 300.266 1.171 40 30 in-vitro DDEBHM O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/c2ccccc2[O-])cc1 ZINC000001595778 406672769 /nfs/dbraw/zinc/67/27/69/406672769.db2.gz MQXGHVHSBRPWAY-NTEUORMPSA-N -1 3 321.314 1.613 40 30 DDEBHM CN(C)c1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c([O-])c1 ZINC000409361835 418813005 /nfs/dbraw/zinc/81/30/05/418813005.db2.gz FFUFKEOJSSRLFE-UHFFFAOYSA-N -1 3 324.340 1.756 40 30 DDEBHM C[C@@H]1[C@@H](c2ccccc2)C(C#N)(C#N)[C@@]2(C#N)C[C@]1(O)[N-]C2=O ZINC000102676308 297729436 /nfs/dbraw/zinc/72/94/36/297729436.db2.gz ZGJJMIGIWNLDBB-HQHYIBOGSA-N -1 3 306.325 1.172 40 30 DDEBHM O=C1CN=C(N/N=C/c2ccc(-c3ccc(F)cc3F)o2)[N-]1 ZINC000408975137 418811900 /nfs/dbraw/zinc/81/19/00/418811900.db2.gz IDHHJBLNLCHWKB-NGYBGAFCSA-N -1 3 304.256 1.634 40 30 DDEBHM O=C1CN(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)[N-]1 ZINC000007997966 406774082 /nfs/dbraw/zinc/77/40/82/406774082.db2.gz OZOMQRBLCMDCEG-CHHVJCJISA-N -1 3 314.257 1.945 40 30 fda DDEBHM O=C(N[C@H](C(=O)N[O-])[C@H](NO)c1ccccc1)c1ccccc1 ZINC000004522196 181119498 /nfs/dbraw/zinc/11/94/98/181119498.db2.gz AFFHPTMDJNPBLI-KGLIPLIRSA-N -1 3 315.329 1.011 40 30 DDEBHM O=C(N[C@@H](C(=O)N[O-])[C@@H](NO)c1ccccc1)c1ccccc1 ZINC000004522197 181119403 /nfs/dbraw/zinc/11/94/03/181119403.db2.gz AFFHPTMDJNPBLI-UONOGXRCSA-N -1 3 315.329 1.011 40 30 DDEBHM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccncc3)C2=O)cc1 ZINC000408528251 418809445 /nfs/dbraw/zinc/80/94/45/418809445.db2.gz UXWKQUCPWIZZHH-AWEZNQCLSA-N -1 3 322.324 1.992 40 30 DDEBHM N=C(N/N=C/c1ccccc1O)C(=N)N/N=C\c1ccccc1[O-] ZINC000017310832 182082893 /nfs/dbraw/zinc/08/28/93/182082893.db2.gz SWXSQBCCDCCOBD-KFSYKRRRSA-N -1 3 324.344 1.600 40 30 DDEBHM N=C(N/N=C/c1ccccc1[O-])C(=N)N/N=C\c1ccccc1O ZINC000017310832 182082894 /nfs/dbraw/zinc/08/28/94/182082894.db2.gz SWXSQBCCDCCOBD-KFSYKRRRSA-N -1 3 324.344 1.600 40 30 DDEBHM COc1cc([O-])c(C=NN2C(=O)CSC2=S)c(OC)c1 ZINC000001714156 406678284 /nfs/dbraw/zinc/67/82/84/406678284.db2.gz RKUJHECGDVOPFM-WLRTZDKTSA-N -1 3 312.372 1.604 40 30 DDEBHM Cc1ccc(S(=O)(=O)OC2CCN(CC(=O)[O-])CC2)cc1 ZINC000079390431 185168166 /nfs/dbraw/zinc/16/81/66/185168166.db2.gz PBOWLUSOSHWJLJ-UHFFFAOYSA-N -1 3 313.375 1.249 40 30 DDEBHM O=C(N[C@H](C(=O)N[O-])[C@@H](NO)c1ccccc1)c1ccccc1 ZINC000004522195 181119244 /nfs/dbraw/zinc/11/92/44/181119244.db2.gz AFFHPTMDJNPBLI-KBPBESRZSA-N -1 3 315.329 1.011 40 30 DDEBHM CCSC1C(C(=O)c2ccccn2)=C(CC(=O)[O-])C(=O)N1C ZINC000062716298 257129137 /nfs/dbraw/zinc/12/91/37/257129137.db2.gz FKBPNTFUNVXEFG-HNNXBMFYSA-N -1 3 320.370 1.587 40 30 DDEBHM O=C([O-])CNCN1C(=O)/C(=N\c2ccccc2)c2ccccc21 ZINC000004615398 406727283 /nfs/dbraw/zinc/72/72/83/406727283.db2.gz WGOBEUKDVCWYLT-MNDPQUGUSA-N -1 3 309.325 1.786 40 30 DDEBHM NC(=O)c1noc([C@@H](CCCC2CCCCC2)CC(=O)N[O-])n1 ZINC000040933420 183148994 /nfs/dbraw/zinc/14/89/94/183148994.db2.gz ARJCBSRIPGJMAD-NSHDSACASA-N -1 3 324.381 1.898 40 30 in-vitro DDEBHM COC(=O)C[C@H]1CC2=C(C(=O)c3c([O-])cccc3C2=O)[C@H](C)O1 ZINC000014612144 273980881 /nfs/dbraw/zinc/98/08/81/273980881.db2.gz FMEUWIKCSICJBO-DTWKUNHWSA-N -1 3 316.309 1.808 40 30 biogenic,in-vitro DDEBHM CC1=NN(C(N)=S)C(=O)C1=N[N-]c1c(C)cccc1[N+](=O)[O-] ZINC000101425623 407309385 /nfs/dbraw/zinc/30/93/85/407309385.db2.gz UBEGULINPKNOOS-GDNBJRDFSA-N -1 3 320.334 1.133 40 30 DDEBHM COc1cc(-c2nc(=S)[nH]c(N)c2C#N)cc(OC)c1[O-] ZINC000005738322 181279540 /nfs/dbraw/zinc/27/95/40/181279540.db2.gz WFPQKGMCLQZMRE-UHFFFAOYSA-N -1 3 304.331 1.983 40 30 DDEBHM Cc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccncc2)C1=O ZINC000408529023 418809683 /nfs/dbraw/zinc/80/96/83/418809683.db2.gz ZOBSGQKVTCRPLF-CYBMUJFWSA-N -1 3 322.324 1.992 40 30 DDEBHM [O-]c1ccccc1/C=N\NC(=S)N/N=C/c1ccccc1O ZINC000008616989 406790854 /nfs/dbraw/zinc/79/08/54/406790854.db2.gz IPCADHRTCDSGLW-ZAGBYUSBSA-N -1 3 314.370 1.930 40 30 DDEBHM [O-]c1ccccc1/C=N/NC(=S)N/N=C\c1ccccc1O ZINC000008616989 406790861 /nfs/dbraw/zinc/79/08/61/406790861.db2.gz IPCADHRTCDSGLW-ZAGBYUSBSA-N -1 3 314.370 1.930 40 30 DDEBHM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccncc3)C2=O)c1 ZINC000408527345 418809992 /nfs/dbraw/zinc/80/99/92/418809992.db2.gz MWECGVKXXVEKNM-AWEZNQCLSA-N -1 3 322.324 1.992 40 30 DDEBHM Cc1nc(N)[n-]c(=O)c1CCCN=Cc1ccc([N+](=O)[O-])cc1 ZINC000017039727 182071046 /nfs/dbraw/zinc/07/10/46/182071046.db2.gz UOVUOHYVOJFUED-RQZCQDPDSA-N -1 3 315.333 1.620 40 30 DDEBHM CCN1C(=O)C(CC(=O)[O-])=C(C(=O)c2ccco2)C1SC ZINC000062716312 257128846 /nfs/dbraw/zinc/12/88/46/257128846.db2.gz OXMNKSQQANGKEH-AWEZNQCLSA-N -1 3 309.343 1.785 40 30 DDEBHM COC(=O)C[C@H]1CC2=C(C(=O)c3c([O-])cccc3C2=O)[C@@H](C)O1 ZINC000014612142 277329036 /nfs/dbraw/zinc/32/90/36/277329036.db2.gz FMEUWIKCSICJBO-RKDXNWHRSA-N -1 3 316.309 1.808 40 30 biogenic,in-vitro DDEBHM CSC1C(C(=O)c2ccccn2)=C(CC(=O)[O-])C(=O)N1C ZINC000062716234 257128708 /nfs/dbraw/zinc/12/87/08/257128708.db2.gz JPUCYPZSQWFTKK-AWEZNQCLSA-N -1 3 306.343 1.197 40 30 DDEBHM Cc1ccc(S(=O)(=O)OC[C@H]2CCCN2CC(=O)[O-])cc1 ZINC000079390421 292185359 /nfs/dbraw/zinc/18/53/59/292185359.db2.gz KRCFCWVRGXEZLO-GFCCVEGCSA-N -1 3 313.375 1.249 40 30 DDEBHM CNC(=O)[C@@H]1CC(=O)[N-]/C(=N/N=C(/C)c2cccs2)S1 ZINC000013424210 406860730 /nfs/dbraw/zinc/86/07/30/406860730.db2.gz CJDMJDXOYZCSEE-KLLFSAEGSA-N -1 3 310.404 1.196 40 30 DDEBHM C[C@@H]1[C@H](c2ccccc2)C(C#N)(C#N)[C@@]2(C#N)C[C@]1(O)[N-]C2=O ZINC000102676307 407325856 /nfs/dbraw/zinc/32/58/56/407325856.db2.gz ZGJJMIGIWNLDBB-WBMRYOJMSA-N -1 3 306.325 1.172 40 30 DDEBHM Cc1nc(NC(=N)Nc2cccc(Cl)c2)[n-]c(=O)c1CC#N ZINC000020503621 182225012 /nfs/dbraw/zinc/22/50/12/182225012.db2.gz YZPQOPNIFAFXLO-UHFFFAOYSA-N -1 3 316.752 1.856 40 30 DDEBHM COC1=CC(=O)c2c(O)c3c(c([O-])c2C1=O)C=C(C)O[C@H]3O ZINC000005767720 406734913 /nfs/dbraw/zinc/73/49/13/406734913.db2.gz KBYFQSOWBFNZAW-OAHLLOKOSA-N -1 3 304.254 1.389 40 30 DDEBHM C#C[C@H]1CN2CC[C@H]1C[C@@H]2C[N-]S(=O)(=O)c1cccs1 ZINC000008300609 539029418 /nfs/dbraw/zinc/02/94/18/539029418.db2.gz ULZPJRCRHCQJJU-RWMBFGLXSA-N -1 3 310.444 1.370 40 30 biogenic,in-vitro DDEBHM COc1cc([O-])c(C=NN2C(=O)CSC2=S)c(OC)c1 ZINC000016925853 182064237 /nfs/dbraw/zinc/06/42/37/182064237.db2.gz RKUJHECGDVOPFM-ACAGNQJTSA-N -1 3 312.372 1.604 40 30 DDEBHM Cc1cc(C)nc(NC(=S)N/N=C/c2ccc([O-])cn2)n1 ZINC000006484667 406738463 /nfs/dbraw/zinc/73/84/63/406738463.db2.gz VXQPGTSUZFKFTN-GIDUJCDVSA-N -1 3 302.363 1.515 40 30 DDEBHM COc1cc(/C=N/[O-])cc(Br)c1OCC(N)=O ZINC000006180851 257218414 /nfs/dbraw/zinc/21/84/14/257218414.db2.gz CPAYBJHAXZYQRR-YIXHJXPBSA-N -1 3 303.112 1.130 40 30 DDEBHM O=C1[N-]C(=O)c2cc(-c3ccc(C=Nn4cnnc4)o3)ccc21 ZINC000245227785 407951038 /nfs/dbraw/zinc/95/10/38/407951038.db2.gz PRGYNMDSBGZCOQ-UHFFFAOYSA-N -1 3 307.269 1.304 40 30 DDEBHM COc1cc([O-])c2c(c1)C(=O)C1=C(C2=O)[C@H](C)O[C@H](C)[C@H]1O ZINC000006175844 406737038 /nfs/dbraw/zinc/73/70/38/406737038.db2.gz OEGMNTPJRJBUIK-ARSJJCECSA-N -1 3 304.298 1.245 40 30 DDEBHM C[C@H]1[C@@H](c2ccccc2)C(C#N)(C#N)[C@@]2(C#N)C[C@]1(O)[N-]C2=O ZINC000102676311 407325719 /nfs/dbraw/zinc/32/57/19/407325719.db2.gz ZGJJMIGIWNLDBB-QDFMMOOJSA-N -1 3 306.325 1.172 40 30 DDEBHM CCc1ccc(NC(=N)Nc2nc(C)c(CC#N)c(=O)[n-]2)cc1 ZINC000020503612 182225190 /nfs/dbraw/zinc/22/51/90/182225190.db2.gz KYMQSDLHAJVVPQ-UHFFFAOYSA-N -1 3 310.361 1.765 40 30 DDEBHM Cc1c(C#N)c(=O)n(C[C@@H](C)O)c([O-])c1CN1CCCCC1 ZINC000019681540 182136679 /nfs/dbraw/zinc/13/66/79/182136679.db2.gz VYDOPBLEJFIMFI-LLVKDONJSA-N -1 3 305.378 1.101 40 30 DDEBHM C=CCNC(=O)Cc1cnc(-c2ccc(Cl)cc2)[n-]c1=O ZINC000019937564 182168058 /nfs/dbraw/zinc/16/80/58/182168058.db2.gz KZFYAUGTGMPDNF-UHFFFAOYSA-N -1 3 303.749 1.935 40 30 DDEBHM O=C(N[O-])c1nc(N2CCCCC2)ncc1Br ZINC000217597400 257131824 /nfs/dbraw/zinc/13/18/24/257131824.db2.gz LPRGJNJEJZBTRF-UHFFFAOYSA-N -1 3 301.144 1.348 40 30 DDEBHM COC(=O)C[C@@H]1CC2=C(C(=O)c3c([O-])cccc3C2=O)[C@@H](C)O1 ZINC000014612141 277325067 /nfs/dbraw/zinc/32/50/67/277325067.db2.gz FMEUWIKCSICJBO-BDAKNGLRSA-N -1 3 316.309 1.808 40 30 biogenic,in-vitro DDEBHM Cc1ccc(S(=O)(=O)OC[C@H]2CCN(CC(=O)[O-])C2)cc1 ZINC000079390424 185167934 /nfs/dbraw/zinc/16/79/34/185167934.db2.gz QCQZYWOLNLQGLO-LBPRGKRZSA-N -1 3 313.375 1.107 40 30 DDEBHM COC(=O)CC(C=Cc1c(C)[n-]oc1=O)=C1C(=O)ON=C1C ZINC000016980837 331571622 /nfs/dbraw/zinc/57/16/22/331571622.db2.gz UOKQIAIOBGFMTL-KVWUJKKISA-N -1 3 306.274 1.494 40 30 DDEBHM C#CCOC(=O)C[N-]S(=O)(=O)Oc1c(C)cc(C)cc1C ZINC000005534720 181254563 /nfs/dbraw/zinc/25/45/63/181254563.db2.gz BIGOSIKESKKJMM-UHFFFAOYSA-N -1 3 311.359 1.001 40 30 DDEBHM Cc1nc(NC(=N)Nc2ccc(F)cc2)[n-]c(=O)c1CC#N ZINC000020503079 182225461 /nfs/dbraw/zinc/22/54/61/182225461.db2.gz KAIPRKTZJLNGSY-UHFFFAOYSA-N -1 3 300.297 1.342 40 30 DDEBHM CC1(C)O[C@H]2O[C@H](COC(=O)c3ccccc3)/C(=N/[O-])[C@@H]2O1 ZINC000005081284 278417940 /nfs/dbraw/zinc/41/79/40/278417940.db2.gz QUQPNOIDCLSRCH-HEOBHOIBSA-N -1 3 307.302 1.550 40 30 DDEBHM Cc1nc(NC(=N)Nc2ccccc2Cl)[n-]c(=O)c1CC#N ZINC000020555608 182231335 /nfs/dbraw/zinc/23/13/35/182231335.db2.gz YTHCRRZJXQVHCZ-UHFFFAOYSA-N -1 3 316.752 1.856 40 30 DDEBHM CSC1C(C(=O)C2CC2)=C(CC(=O)[O-])C(=O)N1CC(C)C ZINC000062716443 257129175 /nfs/dbraw/zinc/12/91/75/257129175.db2.gz KVTVRTFCDQOQAJ-OAHLLOKOSA-N -1 3 311.403 1.924 40 30 DDEBHM Cc1n[n-]c(=NN=C(C(=O)c2ccccc2)c2ccccc2)n1N ZINC000100386041 407307576 /nfs/dbraw/zinc/30/75/76/407307576.db2.gz ZIEOBAVFQVZMQY-HKWRFOASSA-N -1 3 320.356 1.999 40 30 DDEBHM COc1cc2c(c([O-])c1)C(=O)[C@@]1(O2)C(OC)=CC(=O)C[C@@H]1C ZINC000031168546 295030652 /nfs/dbraw/zinc/03/06/52/295030652.db2.gz RFVMVHYMAGKNDK-PWJLMRLQSA-N -1 3 304.298 1.854 40 30 biogenic,in-vitro DDEBHM C[C@@H]1[C@@]2(C#N)C(=O)[N-][C@]1(O)C[C@H](c1ccccc1)C2(C#N)C#N ZINC000005066010 181199648 /nfs/dbraw/zinc/19/96/48/181199648.db2.gz CDQRUXMHJJPZRU-AQMVCYDESA-N -1 3 306.325 1.172 40 30 DDEBHM CCOc1cc(C=N[O-])ccc1OCC(=O)N1CCOCC1 ZINC000409009430 418812346 /nfs/dbraw/zinc/81/23/46/418812346.db2.gz FROCCIAWLIPWOU-UHFFFAOYSA-N -1 3 308.334 1.131 40 30 DDEBHM CCCn1nnnc1[N-]C(=O)COc1ccc([N+](=O)[O-])cc1 ZINC000000569551 519897197 /nfs/dbraw/zinc/89/71/97/519897197.db2.gz LHNMOMRVEMIHBG-UHFFFAOYSA-N -1 3 306.282 1.658 40 30 DDEBHM COc1cc(/C=N/NS(C)(=O)=O)cc(Br)c1[O-] ZINC000408868707 418811658 /nfs/dbraw/zinc/81/16/58/418811658.db2.gz PSVAMCUTTVPFEM-VZUCSPMQSA-N -1 3 323.168 1.046 40 30 DDEBHM CCSC1C(C(=O)c2ccccn2)=C(CC(=O)[O-])C(=O)N1C ZINC000062716297 257129161 /nfs/dbraw/zinc/12/91/61/257129161.db2.gz FKBPNTFUNVXEFG-OAHLLOKOSA-N -1 3 320.370 1.587 40 30 DDEBHM C[C@H]1[C@@]2(C#N)C(=O)[N-][C@]1(O)C[C@H](c1ccccc1)C2(C#N)C#N ZINC000000521448 300687790 /nfs/dbraw/zinc/68/77/90/300687790.db2.gz CDQRUXMHJJPZRU-LPOXYFBYSA-N -1 3 306.325 1.172 40 30 DDEBHM COC(=O)CC(C=Cc1c(C)[n-]oc1=O)=C1C(=O)ON=C1C ZINC000016980831 182067308 /nfs/dbraw/zinc/06/73/08/182067308.db2.gz UOKQIAIOBGFMTL-XJJAZQAQSA-N -1 3 306.274 1.494 40 30 DDEBHM COC1=CC(=O)c2c(O)c3c(c([O-])c2C1=O)C=C(C)O[C@@H]3O ZINC000001618623 406675014 /nfs/dbraw/zinc/67/50/14/406675014.db2.gz KBYFQSOWBFNZAW-HNNXBMFYSA-N -1 3 304.254 1.389 40 30 DDEBHM C/C(=N\NS(=O)(=O)c1ccccc1)c1ccc(O)cc1[O-] ZINC000005382168 181237295 /nfs/dbraw/zinc/23/72/95/181237295.db2.gz BGPAMMOFBOBTOA-XNTDXEJSSA-N -1 3 306.343 1.800 40 30 DDEBHM CCN1C(=O)C(CC(=O)[O-])=C(C(=O)c2ccco2)C1SC ZINC000062716311 257129284 /nfs/dbraw/zinc/12/92/84/257129284.db2.gz OXMNKSQQANGKEH-CQSZACIVSA-N -1 3 309.343 1.785 40 30 DDEBHM COc1ccccc1NC(=N)Nc1nc(C)c(CC#N)c(=O)[n-]1 ZINC000020555611 182231661 /nfs/dbraw/zinc/23/16/61/182231661.db2.gz FDLXSPCBZRZLMI-UHFFFAOYSA-N -1 3 312.333 1.211 40 30 DDEBHM COc1cccc(NC(=N)Nc2nc(C)c(CC#N)c(=O)[n-]2)c1 ZINC000020555599 182231772 /nfs/dbraw/zinc/23/17/72/182231772.db2.gz WEPUFVFWNSPAJB-UHFFFAOYSA-N -1 3 312.333 1.211 40 30 DDEBHM C/C(=N/NS(=O)(=O)c1ccc(N)cc1)c1ccccc1[O-] ZINC000017148065 182077218 /nfs/dbraw/zinc/07/72/18/182077218.db2.gz BQHQQDLJQRYXAE-YBEGLDIGSA-N -1 3 305.359 1.677 40 30 DDEBHM