smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCCCCCC[C@H]1NC(=S)NC(=O)[C@H]1C#N ZINC000104212270 432015231 /nfs/dbraw/zinc/01/52/31/432015231.db2.gz BRBYBXAEVFZZFR-UONOGXRCSA-N 0 2 309.479 3.420 40 30 DGEBLN CC(C)(C)NC(=S)N/N=C\c1cc(Cl)cc(Cl)c1O ZINC000104213939 432015714 /nfs/dbraw/zinc/01/57/14/432015714.db2.gz FMHHGGZNRDAEIY-UUASQNMZSA-N 0 2 320.245 3.296 40 30 DGEBLN CC(C)c1ccc(S(=O)(=O)Nc2ccccc2C#N)cc1 ZINC000007056924 431332147 /nfs/dbraw/zinc/33/21/47/431332147.db2.gz WXPCOUBJCQZULG-UHFFFAOYSA-N 0 2 300.383 3.482 40 30 DGEBLN COC(=O)c1cc(-c2ccc3ccccc3c2)[nH]c(=O)c1C#N ZINC000008655365 431403188 /nfs/dbraw/zinc/40/31/88/431403188.db2.gz DIWRYRIOYBQNET-UHFFFAOYSA-N 0 2 304.305 3.266 40 30 in-vitro DGEBLN Cc1ccc(/N=C\c2cc([N+](=O)[O-])ccc2O)cc1[N+](=O)[O-] ZINC000409094618 434598410 /nfs/dbraw/zinc/59/84/10/434598410.db2.gz DWGIRWGTKPNJON-NVNXTCNLSA-N 0 2 301.258 3.268 40 30 DGEBLN COc1cc(/C=C2\Cc3ccccc3C2=O)c(O)c([N+](=O)[O-])c1 ZINC000409370754 434599895 /nfs/dbraw/zinc/59/98/95/434599895.db2.gz DRKQIXNYZKSXCV-YRNVUSSQSA-N 0 2 311.293 3.131 40 30 DGEBLN C=CCOc1ccccc1CN1c2cccc(C)c2/C(=N/O)C1=O ZINC000046085118 1194353111 /nfs/dbraw/zinc/35/31/11/1194353111.db2.gz VLWLASDJZAOSCM-ZZEZOPTASA-N 0 2 322.364 3.285 40 30 DGEBLN CCC(=O)Nc1ccc(/N=C/c2cccc([N+](=O)[O-])c2O)cc1 ZINC000005950743 181300225 /nfs/dbraw/zinc/30/02/25/181300225.db2.gz LZMPZCBKSDUUJS-LICLKQGHSA-N 0 2 313.313 3.400 40 30 DGEBLN CCCCCCCCCCC[C@H]1NC(=S)NC(=O)[C@@H]1C#N ZINC000104212281 432015956 /nfs/dbraw/zinc/01/59/56/432015956.db2.gz BRBYBXAEVFZZFR-ZIAGYGMSSA-N 0 2 309.479 3.420 40 30 DGEBLN COc1ccc(/N=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)cc1 ZINC000008116445 400119511 /nfs/dbraw/zinc/11/95/11/400119511.db2.gz BEUYOZUBBADBFL-CXUHLZMHSA-N 0 2 302.286 3.068 40 30 DGEBLN N=C1SC(=Cc2ccc([N+](=O)[O-])o2)C(O)=C1c1nccs1 ZINC000108154601 400342083 /nfs/dbraw/zinc/34/20/83/400342083.db2.gz YONBHCSRIAXZOB-KVPDXGKUSA-N 0 2 321.339 3.062 40 30 DGEBLN N=C1SC(=Cc2ccc([N+](=O)[O-])o2)C(O)=C1c1nccs1 ZINC000137753636 400596392 /nfs/dbraw/zinc/59/63/92/400596392.db2.gz YONBHCSRIAXZOB-COPVHWNLSA-N 0 2 321.339 3.062 40 30 DGEBLN COc1cc(/C=[NH+]\C2CCCCC2)ccc1O[C@H](C)C(=O)[O-] ZINC000409014718 229634110 /nfs/dbraw/zinc/63/41/10/229634110.db2.gz YGBTYNIVIUKIKI-OTWJJXBCSA-N 0 2 305.374 3.299 40 30 DGEBLN CCOC(=O)c1cccc(/N=C\c2cccc([N+](=O)[O-])c2O)c1 ZINC000409100283 434597663 /nfs/dbraw/zinc/59/76/63/434597663.db2.gz UCKYGFHHSSVLAV-YVLHZVERSA-N 0 2 314.297 3.228 40 30 DGEBLN COc1cc(/C=N/c2ccc(Cl)cn2)c(O)c([N+](=O)[O-])c1 ZINC000035189283 521999535 /nfs/dbraw/zinc/99/95/35/521999535.db2.gz BPJGBPAEHYAPPJ-GIDUJCDVSA-N 0 2 307.693 3.108 40 30 DGEBLN COC(=O)c1ccc(/N=C/c2cc(C)cc([N+](=O)[O-])c2O)cc1 ZINC000003148065 292006570 /nfs/dbraw/zinc/00/65/70/292006570.db2.gz NQTMOYIHCDAZAM-RQZCQDPDSA-N 0 2 314.297 3.146 40 30 DGEBLN Cc1ccc(OCCCN2c3ccc(C)cc3/C(=N/O)C2=O)cc1 ZINC000101101672 226884378 /nfs/dbraw/zinc/88/43/78/226884378.db2.gz OHXFHCIHFHFZAK-ZZEZOPTASA-N 0 2 324.380 3.297 40 30 DGEBLN O=C1Oc2ccccc2C(=O)C1=CNc1ccc(F)c(F)c1 ZINC000101502173 431984845 /nfs/dbraw/zinc/98/48/45/431984845.db2.gz QHXFUBQXLZTECP-DHZHZOJOSA-N 0 2 301.248 3.063 40 30 DGEBLN Cc1cccc(OCCN2C(=O)/C(=N\O)c3ccc(C)c(C)c32)c1 ZINC000046084671 1194353361 /nfs/dbraw/zinc/35/33/61/1194353361.db2.gz WJCLIMXJSPCWKW-JZJYNLBNSA-N 0 2 324.380 3.216 40 30 DGEBLN CCc1nnc(C2=C(O)C(=Cc3ccco3)SC2=N)s1 ZINC000107870724 400338066 /nfs/dbraw/zinc/33/80/66/400338066.db2.gz NBJCRTZWHJLDBK-WPMAYMIXSA-N 0 2 305.384 3.111 40 30 DGEBLN CCn1c2ccccc2c(O)c(/C=N/c2ccccc2N)c1=O ZINC000103461977 226894100 /nfs/dbraw/zinc/89/41/00/226894100.db2.gz HSQLTJMNUSFGRT-RGVLZGJSSA-N 0 2 307.353 3.060 40 30 DGEBLN Cc1cc([N+](=O)[O-])ccc1/N=C\c1cc([N+](=O)[O-])ccc1O ZINC000095938431 301430174 /nfs/dbraw/zinc/43/01/74/301430174.db2.gz WIHPUNKFOMBDGC-NVNXTCNLSA-N 0 2 301.258 3.268 40 30 DGEBLN COC(=O)c1cccc(/N=C/c2cc([N+](=O)[O-])ccc2O)c1C ZINC000074113978 400491785 /nfs/dbraw/zinc/49/17/85/400491785.db2.gz AYJIDRKEDJTGBT-RQZCQDPDSA-N 0 2 314.297 3.146 40 30 DGEBLN CC(=O)Nc1ccc(/N=C/c2cc(C)cc([N+](=O)[O-])c2O)cc1 ZINC000003148052 278189883 /nfs/dbraw/zinc/18/98/83/278189883.db2.gz GXKLZQCFMLZVIV-RQZCQDPDSA-N 0 2 313.313 3.318 40 30 DGEBLN O=[N+]([O-])c1ccc(O)c(/C=N/c2cccc3nsnc32)c1 ZINC000003154069 431284579 /nfs/dbraw/zinc/28/45/79/431284579.db2.gz BKVPBEAVQRQFCS-VGOFMYFVSA-N 0 2 300.299 3.056 40 30 DGEBLN CCOC(=O)c1cccc(/N=C\c2ccc(O)c([N+](=O)[O-])c2)c1 ZINC000408905311 434595924 /nfs/dbraw/zinc/59/59/24/434595924.db2.gz XAKSXDJKQIOPNN-YVLHZVERSA-N 0 2 314.297 3.228 40 30 DGEBLN COc1ccccc1CN1C(=O)/C(=N\O)c2ccc(C)c(C)c21 ZINC000046084739 1194353386 /nfs/dbraw/zinc/35/33/86/1194353386.db2.gz SJSTVAVCEGCAHF-MNDPQUGUSA-N 0 2 310.353 3.037 40 30 DGEBLN Cc1ccc2c(c1C)N(CCOc1ccccc1C)C(=O)/C2=N\O ZINC000046084666 1194353656 /nfs/dbraw/zinc/35/36/56/1194353656.db2.gz WGVIOFMDPOVSIC-JZJYNLBNSA-N 0 2 324.380 3.216 40 30 DGEBLN CCCCCCCCCCCCc1c(O)[nH]c(=S)[nH]c1=O ZINC000104101754 432014909 /nfs/dbraw/zinc/01/49/09/432014909.db2.gz MDXQRMWWPYCMJE-UHFFFAOYSA-N 0 2 312.479 3.445 40 30 DGEBLN CC(C)(C)c1nc(=NC(=O)N[C@@H]2CCCc3occc32)s[nH]1 ZINC000329342515 434397907 /nfs/dbraw/zinc/39/79/07/434397907.db2.gz SQNZHEMMCVUCKN-SNVBAGLBSA-N 0 2 320.418 3.254 40 30 DGEBLN COc1ccc(C(O)=CC(=O)c2ccccc2O)cc1OC ZINC000103643047 432011924 /nfs/dbraw/zinc/01/19/24/432011924.db2.gz TUFUMNLULCIVHB-UVTDQMKNSA-N 0 2 300.310 3.191 40 30 DGEBLN C/N=C1\S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C(=O)N1C ZINC000100976290 277757092 /nfs/dbraw/zinc/75/70/92/277757092.db2.gz LTHLXPUWULTNID-SEBBDNGOSA-N 0 2 317.197 3.231 40 30 DGEBLN COC(=O)c1ccc(C)c(/N=C/c2ccc(O)c([N+](=O)[O-])c2)c1 ZINC000408903973 434596091 /nfs/dbraw/zinc/59/60/91/434596091.db2.gz BXABPOKSFTXGGZ-RQZCQDPDSA-N 0 2 314.297 3.146 40 30 DGEBLN c1ccc(OCCSc2nnc(N=[NH+]C3CCCC3)[n-]2)cc1 ZINC000020530009 526486272 /nfs/dbraw/zinc/48/62/72/526486272.db2.gz DZJQBLJJIRGSQR-UHFFFAOYSA-N 0 2 317.418 3.318 40 30 DGEBLN O=[N+]([O-])c1cc(C=NNc2nc3ccccc3s2)ccc1O ZINC000033247388 527326052 /nfs/dbraw/zinc/32/60/52/527326052.db2.gz GPEVFWSTIKKLTH-NVNXTCNLSA-N 0 2 314.326 3.356 40 30 DGEBLN COc1ccccc1CN1C(=O)/C(=N\O)c2cc(C)cc(C)c21 ZINC000046084921 1194353562 /nfs/dbraw/zinc/35/35/62/1194353562.db2.gz AWEZEONFLRPCTD-MNDPQUGUSA-N 0 2 310.353 3.037 40 30 DGEBLN CN(C)c1ccc(C=C2/C(=N/O)c3ccccc3/C2=N\O)cc1 ZINC000104165699 432014980 /nfs/dbraw/zinc/01/49/80/432014980.db2.gz XBVIKXVKRQGMRM-XPWSMXQVSA-N 0 2 307.353 3.206 40 30 DGEBLN CCC(=O)Nc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1 ZINC000005950731 181299820 /nfs/dbraw/zinc/29/98/20/181299820.db2.gz PWBBEIUHUSIWCB-LICLKQGHSA-N 0 2 313.313 3.400 40 30 DGEBLN COc1ccccc1CN1C(=O)/C(=N\O)c2c1c(C)ccc2C ZINC000046085250 1194353273 /nfs/dbraw/zinc/35/32/73/1194353273.db2.gz SIANYCIILMTPJD-MNDPQUGUSA-N 0 2 310.353 3.037 40 30 DGEBLN O/N=C(/CC(O)(C(F)(F)F)C(F)(F)F)c1cccs1 ZINC000016981519 331571736 /nfs/dbraw/zinc/57/17/36/331571736.db2.gz ITGUSLGHWMHJRN-BNCCVWRVSA-N 0 2 307.215 3.172 40 30 DGEBLN O=C1ON=C(C2CCCCC2)/C1=C/c1cccc([N+](=O)[O-])c1O ZINC000035506778 527099270 /nfs/dbraw/zinc/09/92/70/527099270.db2.gz SCFICYKTKXVCIS-XFXZXTDPSA-N 0 2 316.313 3.177 40 30 DGEBLN Cc1ccc(OCCN2C(=O)/C(=N\O)c3c2c(C)ccc3C)cc1 ZINC000046085242 1194353538 /nfs/dbraw/zinc/35/35/38/1194353538.db2.gz POMFBUAODODSBZ-JZJYNLBNSA-N 0 2 324.380 3.216 40 30 DGEBLN O=C([O-])c1cccc(NN=Cc2ccc(-n3cc[nH+]c3)cc2)c1 ZINC000013077851 431546948 /nfs/dbraw/zinc/54/69/48/431546948.db2.gz ZTFJOCPHRXHURP-YBFXNURJSA-N 0 2 306.325 3.017 40 30 DGEBLN O=[N+]([O-])c1ccc(Oc2ccccc2/C=N/O)c([N+](=O)[O-])c1 ZINC000013747813 431569422 /nfs/dbraw/zinc/56/94/22/431569422.db2.gz WDZVNEQPXWCLKQ-RIYZIHGNSA-N 0 2 303.230 3.103 40 30 DGEBLN COC(=O)c1ccc(C)c(/N=C/c2cccc([N+](=O)[O-])c2O)c1 ZINC000409073120 434596078 /nfs/dbraw/zinc/59/60/78/434596078.db2.gz OZNOEJBJPHRISL-RQZCQDPDSA-N 0 2 314.297 3.146 40 30 DGEBLN Cc1ccc(S(=O)(=O)N=C(O)Nc2cccc(C)c2)cc1 ZINC000005929694 181297278 /nfs/dbraw/zinc/29/72/78/181297278.db2.gz MBSWUVXOONKRTJ-UHFFFAOYSA-N 0 2 304.371 3.018 40 30 DGEBLN CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)[C@H]1c1cccc(O)c1 ZINC000036618041 431839714 /nfs/dbraw/zinc/83/97/14/431839714.db2.gz KBUYAEXRUGYPDB-KRWDZBQOSA-N 0 2 323.348 3.190 40 30 DGEBLN O=[N+]([O-])c1ccc(O)c(/N=C/c2ccc(N3CCCC3)o2)c1 ZINC000059138454 431998125 /nfs/dbraw/zinc/99/81/25/431998125.db2.gz ATWNXDODMSKSMJ-MHWRWJLKSA-N 0 2 301.302 3.244 40 30 DGEBLN Cc1ccc(C)c2c1/C(=N/O)C(=O)N2CCCOc1ccccc1 ZINC000046085174 1194353662 /nfs/dbraw/zinc/35/36/62/1194353662.db2.gz QHWYZEHBNSBSRY-JZJYNLBNSA-N 0 2 324.380 3.297 40 30 DGEBLN Cc1ccc(OCCN2C(=O)/C(=N\O)c3ccc(C)c(C)c32)cc1 ZINC000046084670 1194353139 /nfs/dbraw/zinc/35/31/39/1194353139.db2.gz PBUBWRARZRYXSF-JZJYNLBNSA-N 0 2 324.380 3.216 40 30 DGEBLN COC(=O)c1cccc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)c1C ZINC000408905011 434595585 /nfs/dbraw/zinc/59/55/85/434595585.db2.gz RXRDBOHBPBQAEC-RQZCQDPDSA-N 0 2 314.297 3.146 40 30 DGEBLN COC(=O)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)c(C)c1 ZINC000409096304 434598050 /nfs/dbraw/zinc/59/80/50/434598050.db2.gz JMFZNKQVJHBVHZ-RQZCQDPDSA-N 0 2 314.297 3.146 40 30 DGEBLN Cc1ccc(C)c2c1/C(=N/O)C(=O)N2CCOc1ccccc1C ZINC000046085241 1194353318 /nfs/dbraw/zinc/35/33/18/1194353318.db2.gz YUDHRGDCDXVCJT-JZJYNLBNSA-N 0 2 324.380 3.216 40 30 DGEBLN CCn1c2ccccc2c(O)c(/C=N/c2cccc(N)c2)c1=O ZINC000103461949 432010439 /nfs/dbraw/zinc/01/04/39/432010439.db2.gz ZUSIWHASIIITLC-RGVLZGJSSA-N 0 2 307.353 3.060 40 30 DGEBLN CN(C)c1ccc(C=C2/C(=N\O)c3ccccc3/C2=N/O)cc1 ZINC000104165706 432014611 /nfs/dbraw/zinc/01/46/11/432014611.db2.gz XBVIKXVKRQGMRM-CLFAGFIQSA-N 0 2 307.353 3.206 40 30 DGEBLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(=NO)c1ccc(C)cc1 ZINC000006204133 181319221 /nfs/dbraw/zinc/31/92/21/181319221.db2.gz QVCDQDBZSLFSEY-LVZFUZTISA-N 0 2 307.353 3.421 40 30 DGEBLN CN(C)c1ccc(C=C2/C(=N/O)c3ccccc3/C2=N/O)cc1 ZINC000017024327 182068317 /nfs/dbraw/zinc/06/83/17/182068317.db2.gz XBVIKXVKRQGMRM-KBIUFABHSA-N 0 2 307.353 3.206 40 30 DGEBLN COc1ccc(-c2cc(-c3ccc(C)o3)[nH]c(=O)c2C#N)cc1 ZINC000055175269 431977015 /nfs/dbraw/zinc/97/70/15/431977015.db2.gz MFOUPVDRODGROU-UHFFFAOYSA-N 0 2 306.321 3.491 40 30 DGEBLN COC(=O)c1cccc(/N=C/c2cccc([N+](=O)[O-])c2O)c1C ZINC000409069017 434595729 /nfs/dbraw/zinc/59/57/29/434595729.db2.gz VHKMOHNFJLBTEY-RQZCQDPDSA-N 0 2 314.297 3.146 40 30 DGEBLN Cc1ccc2c(c1C)N(CCCOc1ccccc1)C(=O)/C2=N\O ZINC000046084685 1194353498 /nfs/dbraw/zinc/35/34/98/1194353498.db2.gz WMYRUWIPFNHFNI-JZJYNLBNSA-N 0 2 324.380 3.297 40 30 DGEBLN O=[N+]([O-])c1ccc(O)c(/C=N/c2nonc2-c2ccccc2)c1 ZINC000038163267 431854986 /nfs/dbraw/zinc/85/49/86/431854986.db2.gz SCWFBTYEHMNLKP-CXUHLZMHSA-N 0 2 310.269 3.101 40 30 DGEBLN CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)[C@@H]1c1cccc(O)c1 ZINC000036618040 431839428 /nfs/dbraw/zinc/83/94/28/431839428.db2.gz KBUYAEXRUGYPDB-QGZVFWFLSA-N 0 2 323.348 3.190 40 30 DGEBLN C/C(=N/Nc1ccccc1)c1c(O)c2ccccc2n(C)c1=O ZINC000101156548 431983431 /nfs/dbraw/zinc/98/34/31/431983431.db2.gz FDEVQHVLWFMTSS-UNOMPAQXSA-N 0 2 307.353 3.080 40 30 DGEBLN C/N=C1/S/C(=C/c2cc(Cl)c(O)c(Cl)c2)C(=O)N1C ZINC000009262802 431428736 /nfs/dbraw/zinc/42/87/36/431428736.db2.gz LTHLXPUWULTNID-KJCDSFJNSA-N 0 2 317.197 3.231 40 30 DGEBLN COC(=O)c1ccc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)c(C)c1 ZINC000408904010 434596155 /nfs/dbraw/zinc/59/61/55/434596155.db2.gz CHDLZWWQJHQYJB-RQZCQDPDSA-N 0 2 314.297 3.146 40 30 DGEBLN CCOC(=O)c1cccc(/N=C\c2cc([N+](=O)[O-])ccc2O)c1 ZINC000409105105 434597258 /nfs/dbraw/zinc/59/72/58/434597258.db2.gz JDXIXPKGYJUSME-YVLHZVERSA-N 0 2 314.297 3.228 40 30 DGEBLN CCCCCCCCCCC[C@@H]1NC(=S)NC(=O)[C@@H]1C#N ZINC000104212286 432015457 /nfs/dbraw/zinc/01/54/57/432015457.db2.gz BRBYBXAEVFZZFR-KGLIPLIRSA-N 0 2 309.479 3.420 40 30 DGEBLN COc1ccc(/C=C/C=C/C(=O)c2c(O)cc(C)oc2=O)cc1 ZINC000045506462 431886550 /nfs/dbraw/zinc/88/65/50/431886550.db2.gz HQKLBPYALIMCPG-GGWOSOGESA-N 0 2 312.321 3.115 40 30 DGEBLN C/N=C1\S/C(=C/c2cc(Cl)c(O)c(Cl)c2)C(=O)N1C ZINC000100248851 431981400 /nfs/dbraw/zinc/98/14/00/431981400.db2.gz LTHLXPUWULTNID-ASLBFJQJSA-N 0 2 317.197 3.231 40 30 DGEBLN CCCSc1nnc(NN=Cc2c(C)nn(C(C)C)c2C)[nH]1 ZINC000020905098 520571662 /nfs/dbraw/zinc/57/16/62/520571662.db2.gz LQSLHTZNKZHROT-OVCLIPMQSA-N 0 2 321.454 3.147 40 30 DGEBLN Cc1cc(O)c(C(=O)/C=C/c2ccnc3ccccc23)c(=O)o1 ZINC000104246839 432015648 /nfs/dbraw/zinc/01/56/48/432015648.db2.gz QRCJPMFLWMKQPG-VOTSOKGWSA-N 0 2 307.305 3.098 40 30 DGEBLN COc1ccccc1/C=C/C=C/C(=O)c1c(O)cc(C)oc1=O ZINC000227173637 432709257 /nfs/dbraw/zinc/70/92/57/432709257.db2.gz PYBCLNVQYFUENV-DLYLGUBQSA-N 0 2 312.321 3.115 40 30 DGEBLN CC(C)(C)c1nc(=NC(=O)N[C@H]2CCCc3occc32)s[nH]1 ZINC000329342513 434396586 /nfs/dbraw/zinc/39/65/86/434396586.db2.gz SQNZHEMMCVUCKN-JTQLQIEISA-N 0 2 320.418 3.254 40 30 DGEBLN COC(=O)c1ccc(/N=C/c2cccc([N+](=O)[O-])c2O)c(C)c1 ZINC000409108405 434596876 /nfs/dbraw/zinc/59/68/76/434596876.db2.gz XNFMXLWMADYKQG-RQZCQDPDSA-N 0 2 314.297 3.146 40 30 DGEBLN O/N=C(\CC(O)(C(F)(F)F)C(F)(F)F)c1ccccc1 ZINC000104302958 432016158 /nfs/dbraw/zinc/01/61/58/432016158.db2.gz UQVOYAXWHHOBQI-QGMBQPNBSA-N 0 2 301.186 3.111 40 30 DGEBLN COC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)[nH]c(=O)c1C#N ZINC000008655363 431403297 /nfs/dbraw/zinc/40/32/97/431403297.db2.gz IUSLWIYZNRCCGW-UHFFFAOYSA-N 0 2 323.135 3.419 40 30 DGEBLN O=[N+]([O-])c1cccc(C=NNc2ccc3ccccc3n2)c1O ZINC000013703997 431567589 /nfs/dbraw/zinc/56/75/89/431567589.db2.gz RLGCDBYMJUKHRX-YVLHZVERSA-N 0 2 308.297 3.295 40 30 in-vitro DGEBLN O/N=C(/CC(O)(C(F)(F)F)C(F)(F)F)c1ccccc1 ZINC000005854459 181289863 /nfs/dbraw/zinc/28/98/63/181289863.db2.gz UQVOYAXWHHOBQI-LSCVHKIXSA-N 0 2 301.186 3.111 40 30 DGEBLN O=[N+]([O-])c1cc(/C=N/NCc2ccccc2Cl)ccc1O ZINC000042646813 400438694 /nfs/dbraw/zinc/43/86/94/400438694.db2.gz YIRPVAGYAYGJAN-LZYBPNLTSA-N 0 2 305.721 3.078 40 30 DGEBLN COC(=O)c1cc(-c2cccc3ccccc32)[nH]c(=O)c1C#N ZINC000008655360 431402799 /nfs/dbraw/zinc/40/27/99/431402799.db2.gz NUZNTHAIJRQTBF-UHFFFAOYSA-N 0 2 304.305 3.266 40 30 DGEBLN O=c1ccc2cc(/N=C/c3cccc([N+](=O)[O-])c3O)ccc2o1 ZINC000006862845 304818103 /nfs/dbraw/zinc/81/81/03/304818103.db2.gz CKPRWQHLYJUJNM-RQZCQDPDSA-N 0 2 310.265 3.157 40 30 DGEBLN CCOc1cc(/C=N/c2ccc(OC)cc2)cc([N+](=O)[O-])c1O ZINC000006958998 400094766 /nfs/dbraw/zinc/09/47/66/400094766.db2.gz WUHIGCCCTDEZPQ-LICLKQGHSA-N 0 2 316.313 3.458 40 30 DGEBLN Cc1sc(NS(=O)(=O)c2ccc(C)cc2)c(C#N)c1C ZINC000059413140 401092641 /nfs/dbraw/zinc/09/26/41/401092641.db2.gz MCTPDPUSBKAMJE-UHFFFAOYSA-N 0 2 306.412 3.346 40 30 DGEBLN COc1cc(/C=[NH+]/Cc2ccccc2)ccc1O[C@@H](C)C(=O)[O-] ZINC000409020454 434594459 /nfs/dbraw/zinc/59/44/59/434594459.db2.gz POLYIBMFNUJPNA-HCZVKUGISA-N 0 2 313.353 3.166 40 30 DGEBLN CCn1c(=O)c(C=NNc2ccccc2)c(O)c2ccccc21 ZINC000006176649 181317965 /nfs/dbraw/zinc/31/79/65/181317965.db2.gz UKKAHNBHWCONAK-XDHOZWIPSA-N 0 2 307.353 3.173 40 30 DGEBLN COC(=O)c1ccc(C)c(/N=C/c2cc([N+](=O)[O-])ccc2O)c1 ZINC000005289431 431308144 /nfs/dbraw/zinc/30/81/44/431308144.db2.gz BKOFREJUSFOHNX-RQZCQDPDSA-N 0 2 314.297 3.146 40 30 DGEBLN CCOC(=O)c1ccc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1 ZINC000408905330 434594748 /nfs/dbraw/zinc/59/47/48/434594748.db2.gz XIZVLNHWUNXOHY-LICLKQGHSA-N 0 2 314.297 3.228 40 30 DGEBLN O=[N+]([O-])c1ccc(O)c(C=NNC(=S)Cc2ccccc2)c1 ZINC000013589607 431560906 /nfs/dbraw/zinc/56/09/06/431560906.db2.gz PDTFIAGWAGDHCW-MHWRWJLKSA-N 0 2 315.354 3.205 40 30 DGEBLN Cc1cc(O)c(C(=O)/C=C\c2ccnc3ccccc23)c(=O)o1 ZINC000005488053 181249105 /nfs/dbraw/zinc/24/91/05/181249105.db2.gz QRCJPMFLWMKQPG-SREVYHEPSA-N 0 2 307.305 3.098 40 30 DGEBLN O=[N+]([O-])c1cc(/C=N/NCc2ccc(Cl)cc2)ccc1O ZINC000037142993 400393446 /nfs/dbraw/zinc/39/34/46/400393446.db2.gz XUXCOKGUWJLYGU-RQZCQDPDSA-N 0 2 305.721 3.078 40 30 DGEBLN Cc1ccc(/N=C\c2cccc([N+](=O)[O-])c2O)cc1[N+](=O)[O-] ZINC000409103858 229636353 /nfs/dbraw/zinc/63/63/53/229636353.db2.gz XCKXPZNCWAFTIU-NVNXTCNLSA-N 0 2 301.258 3.268 40 30 DGEBLN O=[N+]([O-])c1ccc(O)c(/C=N/c2nc(Cl)cc(Cl)n2)c1 ZINC000005568283 431312047 /nfs/dbraw/zinc/31/20/47/431312047.db2.gz SMBROQZOZMQUPY-LHHJGKSTSA-N 0 2 313.100 3.148 40 30 DGEBLN COc1cc(/C=[NH+]/Cc2ccccc2)ccc1O[C@H](C)C(=O)[O-] ZINC000409020455 434594044 /nfs/dbraw/zinc/59/40/44/434594044.db2.gz POLYIBMFNUJPNA-KZKLBEMASA-N 0 2 313.353 3.166 40 30 DGEBLN Cc1cccc(OCCN2C(=O)/C(=N\O)c3c2c(C)ccc3C)c1 ZINC000046085243 1194353307 /nfs/dbraw/zinc/35/33/07/1194353307.db2.gz SMMOTRNLTNGQPZ-JZJYNLBNSA-N 0 2 324.380 3.216 40 30 DGEBLN Cc1cc2c([nH]c(=S)n(N=Cc3ccccc3O)c2=O)s1 ZINC000008549568 431403988 /nfs/dbraw/zinc/40/39/88/431403988.db2.gz PDJCYTYXLKVCEE-VIZOYTHASA-N 0 2 317.395 3.017 40 30 DGEBLN CCCCCCCCCCC[C@@H]1NC(=S)NC(=O)[C@H]1C#N ZINC000104212276 432015512 /nfs/dbraw/zinc/01/55/12/432015512.db2.gz BRBYBXAEVFZZFR-KBPBESRZSA-N 0 2 309.479 3.420 40 30 DGEBLN O/N=C(\CC(O)(C(F)(F)F)C(F)(F)F)c1cccs1 ZINC000102940591 432000627 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400591400 /nfs/dbraw/zinc/59/14/00/400591400.db2.gz NBJCRTZWHJLDBK-QKJFNYBUSA-N 0 2 305.384 3.111 40 30 DGEBLN Cc1ccc(/N=C\c2ccc(O)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] ZINC000408962620 434595901 /nfs/dbraw/zinc/59/59/01/434595901.db2.gz ILHMSUZALTVELB-NVNXTCNLSA-N 0 2 301.258 3.268 40 30 DGEBLN