smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)O/N=C1/c2no[n+]([O-])c2-c2no[n+]([O-])c2/C1=N/OC(C)=O ZINC000002275352 275498175 /nfs/dbraw/zinc/49/81/75/275498175.db2.gz YMIGTBOTUDAVQM-YDWXAUTNSA-N 0 0 338.192 -1.856 10 30 EAEERN O=C(CCC(=O)ON1C(=O)CCC1=O)OCCN1C(=O)C=CC1=O ZINC000002564847 257911466 /nfs/dbraw/zinc/91/14/66/257911466.db2.gz HLYQBBSYKLLKAF-UHFFFAOYSA-N 0 0 338.272 -1.158 10 30 EAEERN CC(C)[C@H](N)C(=O)ON1C(N)=CCN([C@@H]2C[C@@H](O)[C@@H](CO)O2)C1=O ZINC000003604287 686419755 /nfs/dbraw/zinc/41/97/55/686419755.db2.gz KYBPUHBAJKAACF-LSKIRQOJSA-N 0 0 344.368 -1.566 10 30 EAEERN CC(C)[C@H](N)C(=O)ON1C(N)=CCN([C@@H]2C[C@H](O)[C@@H](CO)O2)C1=O ZINC000003604289 686419774 /nfs/dbraw/zinc/41/97/74/686419774.db2.gz KYBPUHBAJKAACF-QCMRWSPLSA-N 0 0 344.368 -1.566 10 30 EAEERN O=C[C@H](O)[C@@H](OCCI)[C@H](O)[C@H](O)CO ZINC000003651202 685151328 /nfs/dbraw/zinc/15/13/28/685151328.db2.gz TVNSPMNSKGLORC-ULAWRXDQSA-N 0 0 334.106 -1.920 10 30 EAEERN C#CCN(CO)c1nc(N(CO)CC#C)nc(N(CO)CC#C)n1 ZINC000003791331 201360112 /nfs/dbraw/zinc/36/01/12/201360112.db2.gz TWGYYCJNRONKNL-UHFFFAOYSA-N 0 0 330.348 -1.960 10 30 EAEERN COCC#Cc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1 ZINC000003792052 210074622 /nfs/dbraw/zinc/07/46/22/210074622.db2.gz VGOZRQUUWDMUGS-FRJWGUMJSA-N 0 0 335.320 -1.982 10 30 EAEERN Cc1ccc(S(=O)(=O)N/N=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1 ZINC000004403311 685459064 /nfs/dbraw/zinc/45/90/64/685459064.db2.gz FPUAZJWVYCDCTF-FQJVPPBWSA-N 0 0 348.377 -2.305 10 30 EAEERN N/C(=N\O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c12 ZINC000004824321 210289281 /nfs/dbraw/zinc/28/92/81/210289281.db2.gz AOHCVNOFAKDTPE-JTFADIMSSA-N 0 0 325.281 -2.569 10 30 EAEERN NC(=NO)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]cnc(=NO)c12 ZINC000004847335 685156178 /nfs/dbraw/zinc/15/61/78/685156178.db2.gz VDRNYDUPTSTUEE-JTFADIMSSA-N 0 0 340.296 -2.062 10 30 EAEERN Cc1ccc(S(=O)(=O)OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)C=O)cc1 ZINC000005063274 686420098 /nfs/dbraw/zinc/42/00/98/686420098.db2.gz NCJLNPUSKXXYSV-XQHKEYJVSA-N 0 0 334.346 -1.657 10 30 EAEERN Cc1ccc(S(=O)(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O)cc1 ZINC000005063277 685200611 /nfs/dbraw/zinc/20/06/11/685200611.db2.gz NCJLNPUSKXXYSV-FDYHWXHSSA-N 0 0 334.346 -1.657 10 30 EAEERN C[N+](C)(C)[C@@H](Cc1c[nH]c(SC[C@@H](O)[C@H]([NH3+])C(=O)[O-])n1)C(=O)[O-] ZINC000005116006 685196770 /nfs/dbraw/zinc/19/67/70/685196770.db2.gz PBGMXJHSCOZVQW-AEJSXWLSSA-O 0 0 347.417 -1.024 10 30 EAEERN [NH3+][C@@H](CCC(=O)N[C@@H](C[S+]1CC1)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000005134801 685196126 /nfs/dbraw/zinc/19/61/26/685196126.db2.gz PWVNIRRYQGQWMG-YUMQZZPRSA-O 0 0 334.374 -2.504 10 30 in-man,metabolite EAEERN Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000005372067 525622636 /nfs/dbraw/zinc/62/26/36/525622636.db2.gz LSHLRMMRZJLPQY-NAWOPXAZSA-N 0 0 334.346 -1.500 10 30 in-vitro EAEERN Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000005372070 525623903 /nfs/dbraw/zinc/62/39/03/525623903.db2.gz LSHLRMMRZJLPQY-FPYNETTCSA-N 0 0 334.346 -1.500 10 30 in-vitro EAEERN CCOC(=O)CNC(=O)[C@@H](CS)NC(=O)CC[C@H]([NH3+])C(=O)[O-] ZINC000005497203 686419442 /nfs/dbraw/zinc/41/94/42/686419442.db2.gz JKRODHBGNBKZLE-JGVFFNPUSA-N 0 0 335.382 -1.728 10 30 EAEERN CCOC(=O)CNC(=O)[C@@H](CS)NC(=O)CC[C@@H]([NH3+])C(=O)[O-] ZINC000005497237 686419425 /nfs/dbraw/zinc/41/94/25/686419425.db2.gz JKRODHBGNBKZLE-HTQZYQBOSA-N 0 0 335.382 -1.728 10 30 EAEERN CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H]([NH3+])C(=O)[O-] ZINC000005497239 686419436 /nfs/dbraw/zinc/41/94/36/686419436.db2.gz JKRODHBGNBKZLE-SFYZADRCSA-N 0 0 335.382 -1.728 10 30 EAEERN COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H](O)[C@H](O)[C@@](C)(O)[C@@H]1O ZINC000006067421 277385906 /nfs/dbraw/zinc/38/59/06/277385906.db2.gz VSMBLBOUQJNJIL-FZKCQIBNSA-N 0 0 336.296 -1.076 10 30 EAEERN CC1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H]3O[C@H]3[C@@H](O)[C@H]12 ZINC000008445720 560209133 /nfs/dbraw/zinc/20/91/33/560209133.db2.gz QSOURIMNVDBNHL-HJJINUIOSA-N 0 0 346.332 -2.563 10 30 in-vitro EAEERN C=CCn1c2c(nc(N)[nH]c2=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1=O ZINC000011680983 211233776 /nfs/dbraw/zinc/23/37/76/211233776.db2.gz VDCRFBBZFHHYGT-IZCITBFLSA-N 0 0 339.308 -2.734 10 30 EAEERN C=CCn1c2c(nc(N)[nH]c2=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1=O ZINC000011680988 211234494 /nfs/dbraw/zinc/23/44/94/211234494.db2.gz VDCRFBBZFHHYGT-YRCUVVFSSA-N 0 0 339.308 -2.734 10 30 EAEERN C=CCn1c2c(nc(N)[nH]c2=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1=O ZINC000011680992 211234536 /nfs/dbraw/zinc/23/45/36/211234536.db2.gz VDCRFBBZFHHYGT-ICQCTTRCSA-N 0 0 339.308 -2.734 10 30 in-vitro EAEERN Nc1nc(C#CCCO)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000012405274 685130887 /nfs/dbraw/zinc/13/08/87/685130887.db2.gz OQUVZIRDVQRJQH-FRJWGUMJSA-N 0 0 335.320 -2.246 10 30 EAEERN C[C@@H](O)C#Cc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1 ZINC000012405367 211369510 /nfs/dbraw/zinc/36/95/10/211369510.db2.gz VDHYEXXQSBQMES-CHGCBGDYSA-N 0 0 335.320 -2.248 10 30 EAEERN C[C@H](O)C#Cc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1 ZINC000012405368 211368853 /nfs/dbraw/zinc/36/88/53/211368853.db2.gz VDHYEXXQSBQMES-LTOLZBHSSA-N 0 0 335.320 -2.248 10 30 EAEERN CC(C)N=Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1 ZINC000012405479 211369663 /nfs/dbraw/zinc/36/96/63/211369663.db2.gz ROZXUSPCGRZYRJ-WOUKDFQISA-N 0 0 337.340 -1.172 10 30 EAEERN O=S(=O)([O-])O[C@@H](CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO ZINC000013836790 304768214 /nfs/dbraw/zinc/76/82/14/304768214.db2.gz SOWRVDSZMRPKRG-PUNFOFBGSA-O 0 0 335.376 -3.758 10 30 in-vivo EAEERN O=S(=O)([O-])O[C@@H](CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO ZINC000013836791 374873728 /nfs/dbraw/zinc/87/37/28/374873728.db2.gz SOWRVDSZMRPKRG-YRPOCYRVSA-O 0 0 335.376 -3.758 10 30 in-vivo EAEERN N/C(=N\O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2nc[nH]c(=O)c12 ZINC000016927531 201981811 /nfs/dbraw/zinc/98/18/11/201981811.db2.gz AOHCVNOFAKDTPE-GVYNHYCVSA-N 0 0 325.281 -2.569 10 30 EAEERN Cc1ccc(S(=O)(=O)OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O)cc1 ZINC000017000854 685144746 /nfs/dbraw/zinc/14/47/46/685144746.db2.gz NCJLNPUSKXXYSV-CYDGBPFRSA-N 0 0 334.346 -1.657 10 30 EAEERN O=[N+]([O-])c1ccc(N=NC[C@H](O)[C@H](O)[C@H](O)CO)c([N+](=O)[O-])c1 ZINC000017042863 685198746 /nfs/dbraw/zinc/19/87/46/685198746.db2.gz ZQXRUGLTTCEBGY-SMJKBZLKSA-N 0 0 330.253 -1.024 10 30 EAEERN Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000017063787 685564363 /nfs/dbraw/zinc/56/43/63/685564363.db2.gz LSHLRMMRZJLPQY-PPCPHDFISA-N 0 0 334.346 -1.500 10 30 EAEERN Cc1ccc(S(=O)(=O)OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000017063789 685045167 /nfs/dbraw/zinc/04/51/67/685045167.db2.gz LSHLRMMRZJLPQY-BNDIWNMDSA-N 0 0 334.346 -1.500 10 30 EAEERN C#CCSc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(N)n1 ZINC000017218799 685574275 /nfs/dbraw/zinc/57/42/75/685574275.db2.gz DOQVBNTWSDZPPA-QRKAXHLRSA-N 0 0 337.361 -1.255 10 30 EAEERN C=CCn1c2c(nc(N)[nH]c2=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c1=O ZINC000022047920 212273324 /nfs/dbraw/zinc/27/33/24/212273324.db2.gz VDCRFBBZFHHYGT-LEIICMHDSA-N 0 0 339.308 -2.734 10 30 in-vitro EAEERN C=CCOc1nc2c(nc(N)[nH]c2=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000022047995 212273253 /nfs/dbraw/zinc/27/32/53/212273253.db2.gz RQUVSNGNEJMOBE-ICQCTTRCSA-N 0 0 339.308 -2.122 10 30 in-vitro EAEERN C=CCOc1nc2c(nc(N)[nH]c2=O)n1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O ZINC000022047999 212272174 /nfs/dbraw/zinc/27/21/74/212272174.db2.gz RQUVSNGNEJMOBE-LEIICMHDSA-N 0 0 339.308 -2.122 10 30 in-vitro EAEERN C[C@H](O)C#Cc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(N)n1 ZINC000026376016 685177651 /nfs/dbraw/zinc/17/76/51/685177651.db2.gz VDHYEXXQSBQMES-KNXOTIIJSA-N 0 0 335.320 -2.248 10 30 EAEERN C[C@H](O)C#Cc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(N)n1 ZINC000026376020 685177706 /nfs/dbraw/zinc/17/77/06/685177706.db2.gz VDHYEXXQSBQMES-FJQQOZESSA-N 0 0 335.320 -2.248 10 30 EAEERN COCC#Cc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(N)n1 ZINC000026501620 685178284 /nfs/dbraw/zinc/17/82/84/685178284.db2.gz VGOZRQUUWDMUGS-MYMXGEOPSA-N 0 0 335.320 -1.982 10 30 EAEERN COCC#Cc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(N)n1 ZINC000026501623 685178350 /nfs/dbraw/zinc/17/83/50/685178350.db2.gz VGOZRQUUWDMUGS-VTEVMWQTSA-N 0 0 335.320 -1.982 10 30 EAEERN Nc1nc(C#CCCO)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O ZINC000026509394 685178441 /nfs/dbraw/zinc/17/84/41/685178441.db2.gz OQUVZIRDVQRJQH-MYMXGEOPSA-N 0 0 335.320 -2.246 10 30 EAEERN Nc1nc(C#CCCO)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O ZINC000026509399 685178266 /nfs/dbraw/zinc/17/82/66/685178266.db2.gz OQUVZIRDVQRJQH-VTEVMWQTSA-N 0 0 335.320 -2.246 10 30 EAEERN CC(=O)N[C@H]1[C@H](NC(N)=[NH2+])C=C(C(=O)[O-])O[C@@H]1[C@@H](O)[C@@H](O)CO ZINC000029551048 545716473 /nfs/dbraw/zinc/71/64/73/545716473.db2.gz ARAIBEBZBOPLMB-JDHIKQJOSA-N 0 0 332.313 -3.786 10 30 EAEERN O=[N+]([O-])c1ccc(N=NC[C@H](O)[C@@H](O)[C@H](O)CO)c([N+](=O)[O-])c1 ZINC000031343396 685642892 /nfs/dbraw/zinc/64/28/92/685642892.db2.gz ZQXRUGLTTCEBGY-KCKHCDQSSA-N 0 0 330.253 -1.024 10 30 EAEERN O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CNc1ccc([N+](=O)[O-])c2nonc21 ZINC000031476135 685200217 /nfs/dbraw/zinc/20/02/17/685200217.db2.gz DEPMSUUWSGUYKQ-IWXIMVSXSA-N 0 0 342.264 -1.815 10 30 EAEERN O=C[C@@H](Nc1ccc([N+](=O)[O-])c2nonc21)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000034171838 685051082 /nfs/dbraw/zinc/05/10/82/685051082.db2.gz QUTFFEUUGHUPQC-YUTYNTIBSA-N 0 0 342.264 -1.815 10 30 EAEERN CC(C)OC(=O)CNC(=O)[C@@H](CS)NC(=O)CC[C@H]([NH3+])C(=O)[O-] ZINC000034198170 686420642 /nfs/dbraw/zinc/42/06/42/686420642.db2.gz MVNCPACIPXNJIW-DTWKUNHWSA-N 0 0 349.409 -1.339 10 30 EAEERN CC(C)OC(=O)CNC(=O)[C@@H](CS)NC(=O)CC[C@@H]([NH3+])C(=O)[O-] ZINC000034198172 686420662 /nfs/dbraw/zinc/42/06/62/686420662.db2.gz MVNCPACIPXNJIW-RKDXNWHRSA-N 0 0 349.409 -1.339 10 30 EAEERN CC(C)OC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H]([NH3+])C(=O)[O-] ZINC000034198174 686420658 /nfs/dbraw/zinc/42/06/58/686420658.db2.gz MVNCPACIPXNJIW-BDAKNGLRSA-N 0 0 349.409 -1.339 10 30 EAEERN Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000034268060 525623461 /nfs/dbraw/zinc/62/34/61/525623461.db2.gz LSHLRMMRZJLPQY-UJPOAAIJSA-N 0 0 334.346 -1.500 10 30 in-vitro EAEERN [NH3+][C@@H](CS)C(=O)NCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-] ZINC000034999712 685642710 /nfs/dbraw/zinc/64/27/10/685642710.db2.gz XRNLWLSHAMWRRG-WDSKDSINSA-N 0 0 338.411 -3.025 10 30 EAEERN Cc1cc(S(=O)(=O)NCCS(N)(=O)=O)ccc1C#CCO ZINC000037579637 685593924 /nfs/dbraw/zinc/59/39/24/685593924.db2.gz FOBNOBOTWFKHGZ-UHFFFAOYSA-N 0 0 332.403 -1.094 10 30 EAEERN Cc1ccc(C#CCO)cc1S(=O)(=O)NCCS(N)(=O)=O ZINC000037579641 685594231 /nfs/dbraw/zinc/59/42/31/685594231.db2.gz XPMWGXPVGGXSTM-UHFFFAOYSA-N 0 0 332.403 -1.094 10 30 EAEERN Cc1ccc(S(=O)(=O)NCCS(N)(=O)=O)c(C#CCO)c1 ZINC000037579643 685593934 /nfs/dbraw/zinc/59/39/34/685593934.db2.gz YEGBMLZJJFQEHM-UHFFFAOYSA-N 0 0 332.403 -1.094 10 30 EAEERN NS(=O)(=O)CCNS(=O)(=O)c1ccc(F)cc1C#CCO ZINC000037579644 685593938 /nfs/dbraw/zinc/59/39/38/685593938.db2.gz FVTUYSHFJPSXKY-UHFFFAOYSA-N 0 0 336.366 -1.264 10 30 EAEERN NS(=O)(=O)CCNS(=O)(=O)c1ccc(C#CCCO)cc1 ZINC000037579646 685594127 /nfs/dbraw/zinc/59/41/27/685594127.db2.gz PSRJATOGJQQIPE-UHFFFAOYSA-N 0 0 332.403 -1.013 10 30 EAEERN NS(=O)(=O)CCNS(=O)(=O)c1cccc(C#CCCO)c1 ZINC000037579648 685593919 /nfs/dbraw/zinc/59/39/19/685593919.db2.gz CHBBMGQREZBZOF-UHFFFAOYSA-N 0 0 332.403 -1.013 10 30 EAEERN NS(=O)(=O)CCNS(=O)(=O)c1ccccc1C#CCCO ZINC000037579650 685594093 /nfs/dbraw/zinc/59/40/93/685594093.db2.gz DKBMBLLIUAZHRO-UHFFFAOYSA-N 0 0 332.403 -1.013 10 30 EAEERN CS(=O)(=O)NCCNS(=O)(=O)c1ccc(C#CCO)cc1 ZINC000037579781 685594222 /nfs/dbraw/zinc/59/42/22/685594222.db2.gz PULPJTCMSLBAQG-UHFFFAOYSA-N 0 0 332.403 -1.142 10 30 EAEERN CS(=O)(=O)NCCNS(=O)(=O)c1cccc(C#CCO)c1 ZINC000037579783 685594287 /nfs/dbraw/zinc/59/42/87/685594287.db2.gz KHHIZWHWSYBIDI-UHFFFAOYSA-N 0 0 332.403 -1.142 10 30 EAEERN CS(=O)(=O)NCCNS(=O)(=O)c1ccccc1C#CCO ZINC000037579784 685594121 /nfs/dbraw/zinc/59/41/21/685594121.db2.gz ZFKCQNQPRPWCSY-UHFFFAOYSA-N 0 0 332.403 -1.142 10 30 EAEERN C#CCN(C(=O)[C@@H](N)CCS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 ZINC000037825714 686424403 /nfs/dbraw/zinc/42/44/03/686424403.db2.gz VAMBDTBWWXGQMI-MNOVXSKESA-N 0 0 336.435 -1.603 10 30 EAEERN C#CCN(C(=O)[C@H](N)CCS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 ZINC000037825715 686424440 /nfs/dbraw/zinc/42/44/40/686424440.db2.gz VAMBDTBWWXGQMI-GHMZBOCLSA-N 0 0 336.435 -1.603 10 30 EAEERN C#CCN(C(=O)[C@@H](N)CCS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 ZINC000037825716 686424320 /nfs/dbraw/zinc/42/43/20/686424320.db2.gz VAMBDTBWWXGQMI-QWRGUYRKSA-N 0 0 336.435 -1.603 10 30 EAEERN C#CCN(C(=O)[C@H](N)CCS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 ZINC000037825717 686424472 /nfs/dbraw/zinc/42/44/72/686424472.db2.gz VAMBDTBWWXGQMI-WDEREUQCSA-N 0 0 336.435 -1.603 10 30 EAEERN O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1C#Cc1ccccc1 ZINC000038317829 685776361 /nfs/dbraw/zinc/77/63/61/685776361.db2.gz YEFAYVNQPIXISW-IXYNUQLISA-N 0 0 344.323 -1.452 10 30 EAEERN CO[C@]12[C@@H]3[C@@H]4CN1[C@@]1(C(=O)C(C)=C(N)C(=O)[C@@H]1[C@H]2COC(N)=O)N43 ZINC000038783977 213225624 /nfs/dbraw/zinc/22/56/24/213225624.db2.gz ZOVLGAUVYBEUSN-UFXSHCHASA-N 0 0 334.332 -1.867 10 30 in-vitro EAEERN C=CCC1(CC(C)N=NC(N)=N[N+](=O)[O-])C(=O)NC(=O)NC1=O ZINC000038811441 685164258 /nfs/dbraw/zinc/16/42/58/685164258.db2.gz MYXKGEMNTGKSIC-GIDUJCDVSA-N 0 0 325.285 -1.223 10 30 EAEERN [NH3+][C@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)[O-] ZINC000039800519 685054343 /nfs/dbraw/zinc/05/43/43/685054343.db2.gz SMYXEYRYCLIPIL-SRQIZXRXSA-N 0 0 327.453 -1.843 10 30 EAEERN [NH3+][C@H](CS)C(=O)N[C@H](CS)C(=O)N[C@@H](CS)C(=O)[O-] ZINC000039800526 685054204 /nfs/dbraw/zinc/05/42/04/685054204.db2.gz SMYXEYRYCLIPIL-PBXRRBTRSA-N 0 0 327.453 -1.843 10 30 EAEERN [NH3+][C@H](CS)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000039801408 685164166 /nfs/dbraw/zinc/16/41/66/685164166.db2.gz YKKHFPGOZXQAGK-MNOVXSKESA-N 0 0 341.389 -1.123 10 30 EAEERN [NH3+][C@H](CS)C(=O)NCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000039801411 685164467 /nfs/dbraw/zinc/16/44/67/685164467.db2.gz YKKHFPGOZXQAGK-GHMZBOCLSA-N 0 0 341.389 -1.123 10 30 EAEERN [NH3+][C@@H](CS)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000039801414 685164228 /nfs/dbraw/zinc/16/42/28/685164228.db2.gz YKKHFPGOZXQAGK-QWRGUYRKSA-N 0 0 341.389 -1.123 10 30 EAEERN [NH3+][C@@H](CS)C(=O)NCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000039801417 685164212 /nfs/dbraw/zinc/16/42/12/685164212.db2.gz YKKHFPGOZXQAGK-WDEREUQCSA-N 0 0 341.389 -1.123 10 30 EAEERN C#CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cn(C)nc1N ZINC000040336496 685114438 /nfs/dbraw/zinc/11/44/38/685114438.db2.gz KJDFOWTVSXEWPS-SECBINFHSA-N 0 0 332.407 -1.187 10 30 EAEERN C#CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cn(C)nc1N ZINC000040336498 685114447 /nfs/dbraw/zinc/11/44/47/685114447.db2.gz KJDFOWTVSXEWPS-VIFPVBQESA-N 0 0 332.407 -1.187 10 30 EAEERN C=CCOc1nc2c(nc(N)[nH]c2=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000044019136 374344355 /nfs/dbraw/zinc/34/43/55/374344355.db2.gz RQUVSNGNEJMOBE-IOSLPCCCSA-N 0 0 339.308 -2.122 10 30 EAEERN C=CCOc1nc2c(nc(N)[nH]c2=O)n1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O ZINC000044019139 374344001 /nfs/dbraw/zinc/34/40/01/374344001.db2.gz RQUVSNGNEJMOBE-GZCUOZMLSA-N 0 0 339.308 -2.122 10 30 EAEERN O=S(=O)(N[C@@H]1CCS(=O)(=O)C1)c1cncc(C#CCO)c1 ZINC000044244811 685072800 /nfs/dbraw/zinc/07/28/00/685072800.db2.gz DVVDNUMLTHCVDM-LLVKDONJSA-N 0 0 330.387 -1.109 10 30 EAEERN O=S(=O)(N[C@H]1CCS(=O)(=O)C1)c1cncc(C#CCO)c1 ZINC000044244813 685073262 /nfs/dbraw/zinc/07/32/62/685073262.db2.gz DVVDNUMLTHCVDM-NSHDSACASA-N 0 0 330.387 -1.109 10 30 EAEERN O=S(=O)(c1cncc(C#CCO)c1)N1CCS(=O)(=O)CC1 ZINC000044245333 685073361 /nfs/dbraw/zinc/07/33/61/685073361.db2.gz ZXHCLUOBBKATEA-UHFFFAOYSA-N 0 0 330.387 -1.156 10 30 EAEERN NS(=O)(=O)CCNS(=O)(=O)c1cncc(C#CCCO)c1 ZINC000044245454 685072716 /nfs/dbraw/zinc/07/27/16/685072716.db2.gz CPMXONOVJHYPEU-UHFFFAOYSA-N 0 0 333.391 -1.618 10 30 EAEERN CS(=O)(=O)NCCNS(=O)(=O)c1cncc(C#CCO)c1 ZINC000044245486 685073164 /nfs/dbraw/zinc/07/31/64/685073164.db2.gz SECPYAUWGKYFLJ-UHFFFAOYSA-N 0 0 333.391 -1.747 10 30 EAEERN C=CCn1c2c(nc(N)[nH]c2=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c1=O ZINC000044699054 685148008 /nfs/dbraw/zinc/14/80/08/685148008.db2.gz VDCRFBBZFHHYGT-GZCUOZMLSA-N 0 0 339.308 -2.734 10 30 EAEERN NS(=O)(=O)CCCNS(=O)(=O)c1cccc(C#CCO)c1 ZINC000045091898 685073576 /nfs/dbraw/zinc/07/35/76/685073576.db2.gz LTEVLOLQJJCNND-UHFFFAOYSA-N 0 0 332.403 -1.013 10 30 EAEERN NS(=O)(=O)CCCNS(=O)(=O)c1ccccc1C#CCO ZINC000045091899 685073553 /nfs/dbraw/zinc/07/35/53/685073553.db2.gz IUFXDFPYVRCJDV-UHFFFAOYSA-N 0 0 332.403 -1.013 10 30 EAEERN NS(=O)(=O)CCCNS(=O)(=O)c1ccc(C#CCO)cc1 ZINC000045091900 685073957 /nfs/dbraw/zinc/07/39/57/685073957.db2.gz SFWXJNPYEQLMIJ-UHFFFAOYSA-N 0 0 332.403 -1.013 10 30 EAEERN NS(=O)(=O)CCCNS(=O)(=O)c1cncc(C#CCO)c1 ZINC000045091901 685073890 /nfs/dbraw/zinc/07/38/90/685073890.db2.gz NMLQPRVYKPLYOE-UHFFFAOYSA-N 0 0 333.391 -1.618 10 30 EAEERN C#CCSc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1 ZINC000045302540 685113182 /nfs/dbraw/zinc/11/31/82/685113182.db2.gz DOQVBNTWSDZPPA-WOUKDFQISA-N 0 0 337.361 -1.255 10 30 EAEERN O=C1C=CC(=O)C(c2cn([C@@H]3C[C@@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)=C1 ZINC000058482292 685774876 /nfs/dbraw/zinc/77/48/76/685774876.db2.gz MDGPYHVFELBDEI-UPJWGTAASA-N 0 0 334.284 -1.731 10 30 EAEERN OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)/C=N/NC(=S)Nc1ccccc1 ZINC000059371117 685055621 /nfs/dbraw/zinc/05/56/21/685055621.db2.gz OPFRUDJGUKTODT-SXOWWRQWSA-N 0 0 329.378 -1.605 10 30 EAEERN OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)/C=N/NC(=S)Nc1ccccc1 ZINC000059371120 685055627 /nfs/dbraw/zinc/05/56/27/685055627.db2.gz OPFRUDJGUKTODT-XLXSMVIDSA-N 0 0 329.378 -1.605 10 30 EAEERN OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=S)Nc1ccccc1 ZINC000059371122 685055896 /nfs/dbraw/zinc/05/58/96/685055896.db2.gz OPFRUDJGUKTODT-RVFBHMLUSA-N 0 0 329.378 -1.605 10 30 EAEERN OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)/C=N/NC(=S)Nc1ccccc1 ZINC000059371124 685055778 /nfs/dbraw/zinc/05/57/78/685055778.db2.gz OPFRUDJGUKTODT-MPYZKDSWSA-N 0 0 329.378 -1.605 10 30 EAEERN OC[C@@H](O)CN=Nc1nc(N2CCCC2)nc(N2CCOCC2)n1 ZINC000059514552 685792169 /nfs/dbraw/zinc/79/21/69/685792169.db2.gz JYMQMAODHDOLQK-ZRRZQRFHSA-N 0 0 337.384 -0.941 10 30 EAEERN OC[C@H](O)CN=Nc1nc(N2CCCC2)nc(N2CCOCC2)n1 ZINC000059514554 685792193 /nfs/dbraw/zinc/79/21/93/685792193.db2.gz JYMQMAODHDOLQK-BTAWCLGRSA-N 0 0 337.384 -0.941 10 30 EAEERN COCCn1cc(CN=Nc2nnc(SCC(N)=O)n2N)cn1 ZINC000059914010 685123568 /nfs/dbraw/zinc/12/35/68/685123568.db2.gz AVXBNJXNPVJYFR-LNKIKWGQSA-N 0 0 339.385 -1.142 10 30 EAEERN CN1CCC(NS(=O)(=O)CCS(C)(=O)=O)(/C(N)=N/O)CC1 ZINC000063144017 685125810 /nfs/dbraw/zinc/12/58/10/685125810.db2.gz RUJRWYDFLKJELH-UHFFFAOYSA-N 0 0 342.443 -1.839 10 30 EAEERN Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000065748886 415306969 /nfs/dbraw/zinc/30/69/69/415306969.db2.gz LSHLRMMRZJLPQY-OBPIAQAESA-N 0 0 334.346 -1.500 10 30 in-vitro EAEERN C#CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1c(N)ncn1C ZINC000070085798 685051293 /nfs/dbraw/zinc/05/12/93/685051293.db2.gz TUCMFBYDRAFFML-SECBINFHSA-N 0 0 332.407 -1.187 10 30 EAEERN C#CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1c(N)ncn1C ZINC000070085799 685051432 /nfs/dbraw/zinc/05/14/32/685051432.db2.gz TUCMFBYDRAFFML-VIFPVBQESA-N 0 0 332.407 -1.187 10 30 EAEERN COCCN(CC/C(N)=N/O)S(=O)(=O)CCS(C)(=O)=O ZINC000071228552 685052068 /nfs/dbraw/zinc/05/20/68/685052068.db2.gz OUCDKHKQULQKSB-UHFFFAOYSA-N 0 0 331.416 -1.554 10 30 EAEERN C#CCN(CC#C)CC(=O)N1CCN(C(=O)C(=O)NC(C)C)CC1 ZINC000076185525 686422619 /nfs/dbraw/zinc/42/26/19/686422619.db2.gz HXTSCHYWKSWPML-UHFFFAOYSA-N 0 0 332.404 -1.250 10 30 EAEERN O=C(NC1CC[NH2+]CC1)[C@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)[O-] ZINC000079016947 685759161 /nfs/dbraw/zinc/75/91/61/685759161.db2.gz SMOBCLHAZXOKDQ-VHSXEESVSA-N 0 0 348.381 -1.142 10 30 in-man EAEERN O=C(NC1CC[NH2+]CC1)[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)[O-] ZINC000079016957 303744968 /nfs/dbraw/zinc/74/49/68/303744968.db2.gz SMOBCLHAZXOKDQ-UWVGGRQHSA-N 0 0 348.381 -1.142 10 30 EAEERN C[N+](C)(C)[C@@H](Cc1c[nH]c([S@@](=O)C[C@H]([NH3+])C(=O)[O-])n1)C(=O)[O-] ZINC000085729603 717136939 /nfs/dbraw/zinc/13/69/39/717136939.db2.gz CSTNDZVKJNPMIG-YWHIBEFZSA-O 0 0 333.390 -1.369 10 30 in-vitro EAEERN C[N+](C)(C)[C@@H](Cc1c[nH]c([S@](=O)C[C@H]([NH3+])C(=O)[O-])n1)C(=O)[O-] ZINC000085729609 717136945 /nfs/dbraw/zinc/13/69/45/717136945.db2.gz CSTNDZVKJNPMIG-QTYUKPITSA-O 0 0 333.390 -1.369 10 30 in-vitro EAEERN C#CCN1CCN(CC(=O)NCCCN(C)S(C)(=O)=O)CC1 ZINC000089945388 685805095 /nfs/dbraw/zinc/80/50/95/685805095.db2.gz CZHNBAGFHTWZPQ-UHFFFAOYSA-N 0 0 330.454 -1.365 10 30 EAEERN C#CCN1CCN([C@@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)CC1 ZINC000089945941 685804912 /nfs/dbraw/zinc/80/49/12/685804912.db2.gz VWGKBMZGZHVHRG-NSHDSACASA-N 0 0 333.392 -1.512 10 30 EAEERN C#CCN1CCN([C@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)CC1 ZINC000089945942 685804878 /nfs/dbraw/zinc/80/48/78/685804878.db2.gz VWGKBMZGZHVHRG-LLVKDONJSA-N 0 0 333.392 -1.512 10 30 EAEERN CC(C)[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)N[C@@H](CS)C(=O)[O-] ZINC000090744828 685180071 /nfs/dbraw/zinc/18/00/71/685180071.db2.gz CAAGGHNKEYKTQT-XVKPBYJWSA-N 0 0 334.398 -2.299 10 30 EAEERN [NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CS)C(=O)[O-] ZINC000090744831 685180043 /nfs/dbraw/zinc/18/00/43/685180043.db2.gz QPUIYNXBYJQHGP-LURJTMIESA-N 0 0 349.369 -4.207 10 30 EAEERN N#C[C@H]1CNCCN1S(=O)(=O)c1cccc(S(N)(=O)=O)c1 ZINC000091750410 685059961 /nfs/dbraw/zinc/05/99/61/685059961.db2.gz KFXFJPLZWVGNBJ-VIFPVBQESA-N 0 0 330.391 -1.180 10 30 EAEERN N#C[C@@H]1CNCCN1S(=O)(=O)c1cccc(S(N)(=O)=O)c1 ZINC000091750411 685060043 /nfs/dbraw/zinc/06/00/43/685060043.db2.gz KFXFJPLZWVGNBJ-SECBINFHSA-N 0 0 330.391 -1.180 10 30 EAEERN Cn1ncc(/C(N)=N/O)c1NS(=O)(=O)CCS(C)(=O)=O ZINC000093356389 685060686 /nfs/dbraw/zinc/06/06/86/685060686.db2.gz DBAQRULGVSFUOJ-UHFFFAOYSA-N 0 0 325.372 -1.699 10 30 EAEERN N/C(=N/O)[C@@H]1CN(S(=O)(=O)C2CCS(=O)(=O)CC2)CCO1 ZINC000093936488 685063106 /nfs/dbraw/zinc/06/31/06/685063106.db2.gz ZCALRGHVYKVUEW-VIFPVBQESA-N 0 0 341.411 -1.659 10 30 EAEERN N/C(=N/O)[C@H]1CN(S(=O)(=O)C2CCS(=O)(=O)CC2)CCO1 ZINC000093936489 685063400 /nfs/dbraw/zinc/06/34/00/685063400.db2.gz ZCALRGHVYKVUEW-SECBINFHSA-N 0 0 341.411 -1.659 10 30 EAEERN CC(=O)C=Nc1c(=O)[nH]c(=O)[nH]c1NC[C@H](O)[C@H](O)[C@H](O)CO ZINC000097654293 375169699 /nfs/dbraw/zinc/16/96/99/375169699.db2.gz LXKLTDXEFFOBPT-CEKOQDAHSA-N 0 0 330.297 -3.159 10 30 in-vitro EAEERN C=CCOc1nc2c(nc(N)[nH]c2=O)n1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000097973732 219065881 /nfs/dbraw/zinc/06/58/81/219065881.db2.gz RQUVSNGNEJMOBE-POYYFJLXSA-N 0 0 339.308 -2.122 10 30 EAEERN C=CCOc1nc2c(nc(N)[nH]c2=O)n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000097973733 219065594 /nfs/dbraw/zinc/06/55/94/219065594.db2.gz RQUVSNGNEJMOBE-YRCUVVFSSA-N 0 0 339.308 -2.122 10 30 EAEERN Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H](O)[C@@H](O)[C@H](O)[C@H]2O)cc1 ZINC000097976063 685211274 /nfs/dbraw/zinc/21/12/74/685211274.db2.gz LSHLRMMRZJLPQY-IEECTRCBSA-N 0 0 334.346 -1.500 10 30 EAEERN C=CCOc1nc2c(nc(N)[nH]c2=O)n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000098091546 685155672 /nfs/dbraw/zinc/15/56/72/685155672.db2.gz RQUVSNGNEJMOBE-TXRROPDSSA-N 0 0 339.308 -2.122 10 30 EAEERN C=CCOc1nc2c(nc(N)[nH]c2=O)n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000098091547 685155889 /nfs/dbraw/zinc/15/58/89/685155889.db2.gz RQUVSNGNEJMOBE-IZCITBFLSA-N 0 0 339.308 -2.122 10 30 EAEERN CC(=O)[C@H](O)[C@@H](O)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@@](O)(C=O)C(C)=O ZINC000100048003 278236701 /nfs/dbraw/zinc/23/67/01/278236701.db2.gz RZBDNMLCXKERMD-RYMFRWLXSA-N 0 0 348.304 -3.544 10 30 EAEERN CC1=C(N)C(=O)C2=C(C1=O)N(C)C[C@@H]1[C@H](C(=O)[C@H]2COC(N)=O)N1C ZINC000101254488 685125105 /nfs/dbraw/zinc/12/51/05/685125105.db2.gz CGTFNTYPCDXBKS-INFMQKRDSA-N 0 0 348.359 -1.466 10 30 EAEERN CN(C)C=[NH+]c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1 ZINC000101275450 685100682 /nfs/dbraw/zinc/10/06/82/685100682.db2.gz WDAVDBAMSKZBEN-PZYHSTABSA-N 0 0 338.324 -2.048 10 30 EAEERN O=C[C@H](Nc1ccc([N+](=O)[O-])c2nonc21)[C@H](O)[C@H](O)[C@H](O)CO ZINC000103665428 685180364 /nfs/dbraw/zinc/18/03/64/685180364.db2.gz QUTFFEUUGHUPQC-NTENICJLSA-N 0 0 342.264 -1.815 10 30 EAEERN O=C[C@@H](Nc1ccc([N+](=O)[O-])c2nonc21)[C@H](O)[C@H](O)[C@H](O)CO ZINC000103665434 685070630 /nfs/dbraw/zinc/07/06/30/685070630.db2.gz QUTFFEUUGHUPQC-RMEKTUJTSA-N 0 0 342.264 -1.815 10 30 EAEERN NC(=O)CNC1=C(N2CC2)C(=O)C(NCC(N)=O)=C(N2CC2)C1=O ZINC000105344127 685200367 /nfs/dbraw/zinc/20/03/67/685200367.db2.gz UWSDBIKIZPPMPO-UHFFFAOYSA-N 0 0 334.336 -3.658 10 30 EAEERN COC(=O)NC1=C(N2CC2)C(=O)C(NC(=O)OC)=C(N2CC2)C1=O ZINC000105381646 685200025 /nfs/dbraw/zinc/20/00/25/685200025.db2.gz TXIHYKAQJWLHOP-UHFFFAOYSA-N 0 0 336.304 -1.095 10 30 EAEERN C#CCSc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(N)n1 ZINC000105507970 685186948 /nfs/dbraw/zinc/18/69/48/685186948.db2.gz DOQVBNTWSDZPPA-IQEPQDSISA-N 0 0 337.361 -1.255 10 30 EAEERN CCOC(=O)[C@@H](C(C)=O)N(NC(N)=N[N+](=O)[O-])C(N)=N[N+](=O)[O-] ZINC000105667888 685071504 /nfs/dbraw/zinc/07/15/04/685071504.db2.gz ZKBVHFFUXHVVPB-RXMQYKEDSA-N 0 0 334.249 -2.674 10 30 EAEERN CCOC(=O)[C@H](C(C)=O)N(NC(N)=N[N+](=O)[O-])C(N)=N[N+](=O)[O-] ZINC000105667892 685071489 /nfs/dbraw/zinc/07/14/89/685071489.db2.gz ZKBVHFFUXHVVPB-YFKPBYRVSA-N 0 0 334.249 -2.674 10 30 EAEERN NC(=N[N+](=O)[O-])NN=Cc1ccc(C=NNC(N)=N[N+](=O)[O-])cc1 ZINC000105667906 685071393 /nfs/dbraw/zinc/07/13/93/685071393.db2.gz AWINEVZMMYSBSW-ACFHMISVSA-N 0 0 336.272 -1.454 10 30 EAEERN CS(=O)(=O)CCS(=O)(=O)N1CCN(C/C(N)=N/O)CC1 ZINC000109443930 685047812 /nfs/dbraw/zinc/04/78/12/685047812.db2.gz UPINVBOOXAAKQE-UHFFFAOYSA-N 0 0 328.416 -2.275 10 30 EAEERN C[C@@H](/C(N)=N/O)N1CCN(S(=O)(=O)CCS(C)(=O)=O)CC1 ZINC000109467195 685047908 /nfs/dbraw/zinc/04/79/08/685047908.db2.gz FZVYMAATKGYVTK-VIFPVBQESA-N 0 0 342.443 -1.887 10 30 EAEERN C[C@H](/C(N)=N/O)N1CCN(S(=O)(=O)CCS(C)(=O)=O)CC1 ZINC000109467197 685047678 /nfs/dbraw/zinc/04/76/78/685047678.db2.gz FZVYMAATKGYVTK-SECBINFHSA-N 0 0 342.443 -1.887 10 30 EAEERN CS(=O)(=O)CCS(=O)(=O)NC1CCN(C/C(N)=N/O)CC1 ZINC000110825712 685150088 /nfs/dbraw/zinc/15/00/88/685150088.db2.gz UVBDAIALICIFQZ-UHFFFAOYSA-N 0 0 342.443 -1.839 10 30 EAEERN O=[N+]([O-])O[C@@H]1[C@@H]2O[C@@H]2[C@H](O[N+](=O)[O-])[C@H](O[N+](=O)[O-])[C@@H]1O[N+](=O)[O-] ZINC000111336672 685420649 /nfs/dbraw/zinc/42/06/49/685420649.db2.gz LOVOHJNLPMZKIN-JMVOWJSSSA-N 0 0 342.129 -1.925 10 30 EAEERN O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1C#CBr ZINC000111452181 685461761 /nfs/dbraw/zinc/46/17/61/685461761.db2.gz UKOANMHEMZJGHQ-VGMNWLOBSA-N 0 0 331.122 -1.119 10 30 EAEERN C[C@@]1(Cn2c(=O)n(C[C@@]3(C)CO3)c(=O)n(C[C@@]3(C)CO3)c2=O)CO1 ZINC000113171443 686431049 /nfs/dbraw/zinc/43/10/49/686431049.db2.gz XVKPDQWVRPRLLJ-SOUVJXGZSA-N 0 0 339.348 -1.462 10 30 EAEERN C[C@]1(Cn2c(=O)n(C[C@@]3(C)CO3)c(=O)n(C[C@@]3(C)CO3)c2=O)CO1 ZINC000113171447 685198232 /nfs/dbraw/zinc/19/82/32/685198232.db2.gz XVKPDQWVRPRLLJ-KKUMJFAQSA-N 0 0 339.348 -1.462 10 30 EAEERN C[C@@]1(Cn2c(=O)n(C[C@]3(C)CO3)c(=O)n(C[C@@]3(C)CO3)c2=O)CO1 ZINC000113171449 686431071 /nfs/dbraw/zinc/43/10/71/686431071.db2.gz XVKPDQWVRPRLLJ-KFWWJZLASA-N 0 0 339.348 -1.462 10 30 EAEERN CC(=O)OC[C@@H](O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C=O)OC(C)=O ZINC000114698054 375171277 /nfs/dbraw/zinc/17/12/77/375171277.db2.gz YOFGCSKEYMCZKK-XJFOESAGSA-N 0 0 348.304 -1.096 10 30 EAEERN C#CCN1CCN(CCn2cnc3c2c(=O)n(C)c(=O)n3C)CC1 ZINC000121693710 685070152 /nfs/dbraw/zinc/07/01/52/685070152.db2.gz LPDJEGMVHHTXFU-UHFFFAOYSA-N 0 0 330.392 -1.316 10 30 EAEERN CN1CCC(NS(=O)(=O)CS(C)(=O)=O)(/C(N)=N/O)CC1 ZINC000130274034 685065861 /nfs/dbraw/zinc/06/58/61/685065861.db2.gz CONIKVLEOICOBJ-UHFFFAOYSA-N 0 0 328.416 -1.881 10 30 EAEERN C[C@@H](/C(N)=N/O)N1CCN(S(=O)(=O)CS(C)(=O)=O)CC1 ZINC000130282574 685065663 /nfs/dbraw/zinc/06/56/63/685065663.db2.gz YLUIVHBZKYJPII-QMMMGPOBSA-N 0 0 328.416 -1.929 10 30 EAEERN C[C@H](/C(N)=N/O)N1CCN(S(=O)(=O)CS(C)(=O)=O)CC1 ZINC000130282812 685065830 /nfs/dbraw/zinc/06/58/30/685065830.db2.gz YLUIVHBZKYJPII-MRVPVSSYSA-N 0 0 328.416 -1.929 10 30 EAEERN CC[C@@H](/C(N)=N/O)N1CCN(S(=O)(=O)CS(C)(=O)=O)CC1 ZINC000130283050 685065574 /nfs/dbraw/zinc/06/55/74/685065574.db2.gz ILXIKBSKCNVGMU-VIFPVBQESA-N 0 0 342.443 -1.539 10 30 EAEERN CC[C@H](/C(N)=N/O)N1CCN(S(=O)(=O)CS(C)(=O)=O)CC1 ZINC000130283261 685065773 /nfs/dbraw/zinc/06/57/73/685065773.db2.gz ILXIKBSKCNVGMU-SECBINFHSA-N 0 0 342.443 -1.539 10 30 EAEERN CC(C)(/C(N)=N/O)N1CCN(S(=O)(=O)CS(C)(=O)=O)CC1 ZINC000130283489 685065923 /nfs/dbraw/zinc/06/59/23/685065923.db2.gz OJSCPQDCPATJPT-UHFFFAOYSA-N 0 0 342.443 -1.539 10 30 EAEERN CS(=O)(=O)CS(=O)(=O)NC1CCN(C/C(N)=N/O)CC1 ZINC000130283914 685065885 /nfs/dbraw/zinc/06/58/85/685065885.db2.gz IGLWABAJXOIJAD-UHFFFAOYSA-N 0 0 328.416 -1.881 10 30 EAEERN CS(=O)(=O)OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)COS(C)(=O)=O ZINC000137911654 685068581 /nfs/dbraw/zinc/06/85/81/685068581.db2.gz ODOISJJCWUVNDJ-XAMCCFCMSA-N 0 0 338.356 -3.618 10 30 EAEERN CC(C)[C@@H]([NH3+])C(=O)NCC(=O)NCC(=O)N[C@@H](CS)C(=O)[O-] ZINC000138545856 685642953 /nfs/dbraw/zinc/64/29/53/685642953.db2.gz CAAGGHNKEYKTQT-OIBJUYFYSA-N 0 0 334.398 -2.299 10 30 EAEERN CC(C)[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)N[C@H](CS)C(=O)[O-] ZINC000138545966 685068505 /nfs/dbraw/zinc/06/85/05/685068505.db2.gz CAAGGHNKEYKTQT-XCBNKYQSSA-N 0 0 334.398 -2.299 10 30 EAEERN CC(C)[C@@H]([NH3+])C(=O)NCC(=O)NCC(=O)N[C@H](CS)C(=O)[O-] ZINC000138546094 685642785 /nfs/dbraw/zinc/64/27/85/685642785.db2.gz CAAGGHNKEYKTQT-GMSGAONNSA-N 0 0 334.398 -2.299 10 30 EAEERN C[C@H](O)[C@H](NC(=O)[C@@H](CS)NC(=O)C[NH3+])C(=O)NCC(=O)[O-] ZINC000139857438 685642492 /nfs/dbraw/zinc/64/24/92/685642492.db2.gz PDJLPFUOLUNWSL-MYINAIGISA-N 0 0 336.370 -3.574 10 30 EAEERN C[C@H](O)[C@@H](NC(=O)[C@@H](CS)NC(=O)C[NH3+])C(=O)NCC(=O)[O-] ZINC000139857675 685642816 /nfs/dbraw/zinc/64/28/16/685642816.db2.gz PDJLPFUOLUNWSL-CCGCGBOQSA-N 0 0 336.370 -3.574 10 30 EAEERN C[C@@]1(Cn2c(=O)n(C[C@]3(C)CO3)c(=O)n(C[C@]3(C)CO3)c2=O)CO1 ZINC000140782316 685172462 /nfs/dbraw/zinc/17/24/62/685172462.db2.gz XVKPDQWVRPRLLJ-RBSFLKMASA-N 0 0 339.348 -1.462 10 30 EAEERN [NH3+]CC(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CS)C(=O)[O-] ZINC000144801462 685170895 /nfs/dbraw/zinc/17/08/95/685170895.db2.gz YCSUSTNKEKNJIS-WDSKDSINSA-N 0 0 338.411 -3.025 10 30 EAEERN O=C[C@H](Nc1ccc([N+](=O)[O-])c2nonc21)[C@H](O)[C@@H](O)[C@@H](O)CO ZINC000146877520 375160922 /nfs/dbraw/zinc/16/09/22/375160922.db2.gz QUTFFEUUGHUPQC-APYZPAHBSA-N 0 0 342.264 -1.815 10 30 EAEERN CS(=O)(=O)OC[C@H]1OS(=O)(=O)O[C@@H]1COS(C)(=O)=O ZINC000149705658 375160122 /nfs/dbraw/zinc/16/01/22/375160122.db2.gz SJWKJWVFMFJCBS-PHDIDXHHSA-N 0 0 340.353 -2.032 10 30 EAEERN NS(=O)(=O)CCNS(=O)(=O)c1ccc(C#CCO)cc1F ZINC000162114104 685077797 /nfs/dbraw/zinc/07/77/97/685077797.db2.gz NIKBIAYODFGDBW-UHFFFAOYSA-N 0 0 336.366 -1.264 10 30 EAEERN Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)cc1 ZINC000169322908 374885116 /nfs/dbraw/zinc/88/51/16/374885116.db2.gz LSHLRMMRZJLPQY-QWQWKMKNSA-N 0 0 334.346 -1.500 10 30 EAEERN CO[C@H]([C@H](O)CO)[C@@H]1OC(C(=O)[O-])=C[C@H](NC(N)=[NH2+])[C@@H]1NC(C)=O ZINC000200252678 685662535 /nfs/dbraw/zinc/66/25/35/685662535.db2.gz QNRRHYPPQFELSF-FZHDAFOHSA-N 0 0 346.340 -3.131 10 30 EAEERN C[C@H](COC[C@H](O)COC[C@@H]1CO1)OC[C@H](O)COC[C@@H]1CO1 ZINC000204826783 685144329 /nfs/dbraw/zinc/14/43/29/685144329.db2.gz ZDTQPVXDALJNQZ-XLWJZTARSA-N 0 0 336.381 -1.039 10 30 EAEERN CC(=O)OC[C@@H](O)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@@](O)(C=O)C(C)=O ZINC000207720172 583178118 /nfs/dbraw/zinc/17/81/18/583178118.db2.gz UFXOYVLXPMMVBJ-AAVRWANBSA-N 0 0 348.304 -2.930 10 30 EAEERN CC(C)[C@H](N)C(=O)ON1C(N)=CCN([C@@H]2C[C@H](O)[C@H](CO)O2)C1=O ZINC000215555175 685120555 /nfs/dbraw/zinc/12/05/55/685120555.db2.gz KYBPUHBAJKAACF-QSFUFRPTSA-N 0 0 344.368 -1.566 10 30 EAEERN OC[C@@H]1O[C@H](OCCOCCOCCS)[C@H](O)[C@@H](O)[C@@H]1O ZINC000218908495 375227085 /nfs/dbraw/zinc/22/70/85/375227085.db2.gz PDKKFMVANDDEQS-MJDLHHQISA-N 0 0 328.383 -2.234 10 30 EAEERN OC[C@H]1O[C@H](OCCOCCOCCS)[C@H](O)[C@@H](O)[C@@H]1O ZINC000218908579 375228199 /nfs/dbraw/zinc/22/81/99/375228199.db2.gz PDKKFMVANDDEQS-ZIQFBCGOSA-N 0 0 328.383 -2.234 10 30 EAEERN OC[C@@H]1O[C@H](OCCOCCOCCS)[C@H](O)[C@H](O)[C@@H]1O ZINC000218908652 375228387 /nfs/dbraw/zinc/22/83/87/375228387.db2.gz PDKKFMVANDDEQS-KQSJRHEJSA-N 0 0 328.383 -2.234 10 30 EAEERN OC[C@H]1O[C@H](OCCOCCOCCS)[C@H](O)[C@H](O)[C@@H]1O ZINC000218908726 375227268 /nfs/dbraw/zinc/22/72/68/375227268.db2.gz PDKKFMVANDDEQS-OOCWMUITSA-N 0 0 328.383 -2.234 10 30 EAEERN CN(C)C=[NH+]c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)c(=O)[n-]1 ZINC000220995537 375161181 /nfs/dbraw/zinc/16/11/81/375161181.db2.gz KBFMHYOHKLKPFN-MOHYFXDTSA-N 0 0 340.315 -1.070 10 30 EAEERN C=C(C)CS(=O)(=O)NCc1nc2c([nH]1)n(C)c(=O)n(C)c2=O ZINC000222467841 668788895 /nfs/dbraw/zinc/78/88/95/668788895.db2.gz QVXBDDVDSBZMMA-UHFFFAOYSA-N 0 0 327.366 -1.044 10 30 EAEERN C=CCS(=O)(=O)NCCc1nc2c([nH]1)n(C)c(=O)n(C)c2=O ZINC000222477877 669532171 /nfs/dbraw/zinc/53/21/71/669532171.db2.gz UAXZYSFBFKQVMF-UHFFFAOYSA-N 0 0 327.366 -1.392 10 30 EAEERN C=C(C)CS(=O)(=O)NCCc1nc2c([nH]1)n(C)c(=O)n(C)c2=O ZINC000222477977 668788939 /nfs/dbraw/zinc/78/89/39/668788939.db2.gz CVJAJDHDCSMYEX-UHFFFAOYSA-N 0 0 341.393 -1.002 10 30 EAEERN C=CCS(=O)(=O)NCCCc1nc2c([nH]1)n(C)c(=O)n(C)c2=O ZINC000222487429 669532051 /nfs/dbraw/zinc/53/20/51/669532051.db2.gz OUONLPXMFIPLTN-UHFFFAOYSA-N 0 0 341.393 -1.002 10 30 EAEERN CN(C/C(N)=N/O)S(=O)(=O)c1c(Br)nnn1C ZINC000234286321 685127203 /nfs/dbraw/zinc/12/72/03/685127203.db2.gz GNWQLRUIDLVBRK-UHFFFAOYSA-N 0 0 327.164 -1.056 10 30 EAEERN C[C@@H](NS(=O)(=O)c1c(Br)nnn1C)/C(N)=N/O ZINC000235197115 685126809 /nfs/dbraw/zinc/12/68/09/685126809.db2.gz CKKSFKALYGLXCO-GSVOUGTGSA-N 0 0 327.164 -1.009 10 30 EAEERN C[C@H](NS(=O)(=O)c1c(Br)nnn1C)/C(N)=N/O ZINC000235502157 685127074 /nfs/dbraw/zinc/12/70/74/685127074.db2.gz CKKSFKALYGLXCO-VKHMYHEASA-N 0 0 327.164 -1.009 10 30 EAEERN Cn1nnc(Br)c1S(=O)(=O)NCC/C(N)=N/O ZINC000236089284 685127932 /nfs/dbraw/zinc/12/79/32/685127932.db2.gz AOJVIUYZFDUASB-UHFFFAOYSA-N 0 0 327.164 -1.008 10 30 EAEERN C#CCn1ncc(NC(CO)(CO)CO)c(Br)c1=O ZINC000236504107 685088155 /nfs/dbraw/zinc/08/81/55/685088155.db2.gz MZCDHMIKIUGKGW-UHFFFAOYSA-N 0 0 332.154 -1.233 10 30 EAEERN Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000248019240 374364336 /nfs/dbraw/zinc/36/43/36/374364336.db2.gz LSHLRMMRZJLPQY-OFTGVCEQSA-N 0 0 334.346 -1.500 10 30 EAEERN OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)/C=N/NC(=S)Nc1ccccc1 ZINC000253571168 685079633 /nfs/dbraw/zinc/07/96/33/685079633.db2.gz OPFRUDJGUKTODT-DEEPZDALSA-N 0 0 329.378 -1.605 10 30 EAEERN OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)/C=N/NC(=S)Nc1ccccc1 ZINC000253571169 685079546 /nfs/dbraw/zinc/07/95/46/685079546.db2.gz OPFRUDJGUKTODT-MUFTZVHRSA-N 0 0 329.378 -1.605 10 30 EAEERN OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/NC(=S)Nc1ccccc1 ZINC000253571170 685079600 /nfs/dbraw/zinc/07/96/00/685079600.db2.gz OPFRUDJGUKTODT-OFYGLUAVSA-N 0 0 329.378 -1.605 10 30 EAEERN OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)/C=N/NC(=S)Nc1ccccc1 ZINC000253571171 685079848 /nfs/dbraw/zinc/07/98/48/685079848.db2.gz OPFRUDJGUKTODT-OJLROUMXSA-N 0 0 329.378 -1.605 10 30 EAEERN COC(=O)C(NNc1ccccc1[N+](=O)[O-])C(=O)[C@@H](O)[C@@H](O)CO ZINC000254565717 686427129 /nfs/dbraw/zinc/42/71/29/686427129.db2.gz AWZZFVOYACHGNR-DLOVCJGASA-N 0 0 343.292 -1.389 10 30 EAEERN COC(=O)C(NNc1ccccc1[N+](=O)[O-])C(=O)[C@H](O)[C@H](O)CO ZINC000254565721 686427107 /nfs/dbraw/zinc/42/71/07/686427107.db2.gz AWZZFVOYACHGNR-JLLWLGSASA-N 0 0 343.292 -1.389 10 30 EAEERN COC(=O)C(NNc1ccccc1[N+](=O)[O-])C(=O)[C@@H](O)[C@H](O)CO ZINC000254565724 686427119 /nfs/dbraw/zinc/42/71/19/686427119.db2.gz AWZZFVOYACHGNR-USWWRNFRSA-N 0 0 343.292 -1.389 10 30 EAEERN COC(=O)C(NNc1ccccc1[N+](=O)[O-])C(=O)[C@H](O)[C@@H](O)CO ZINC000254565728 686427125 /nfs/dbraw/zinc/42/71/25/686427125.db2.gz AWZZFVOYACHGNR-WCQGTBRESA-N 0 0 343.292 -1.389 10 30 EAEERN O=C[C@H](Nc1ccc([N+](=O)[O-])c2nonc21)[C@H](O)[C@@H](O)[C@H](O)CO ZINC000255997988 685759043 /nfs/dbraw/zinc/75/90/43/685759043.db2.gz QUTFFEUUGHUPQC-DRJKFNKXSA-N 0 0 342.264 -1.815 10 30 EAEERN O=C[C@H](Nc1ccc([N+](=O)[O-])c2nonc21)[C@H](O)[C@H](O)[C@@H](O)CO ZINC000255997989 685758800 /nfs/dbraw/zinc/75/88/00/685758800.db2.gz QUTFFEUUGHUPQC-LAEUOODISA-N 0 0 342.264 -1.815 10 30 EAEERN NC(=[NH2+])N[C@H]1[C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](O)[C@@H](NC(N)=[NH2+])[C@@H]1O ZINC000256005305 685759268 /nfs/dbraw/zinc/75/92/68/685759268.db2.gz UUUGVWGQJIFFRM-GAYJSANJSA-N 0 0 342.249 -5.155 10 30 EAEERN NC(=[NH2+])N[C@@H]1[C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](O)[C@@H](NC(N)=[NH2+])[C@@H]1O ZINC000256005306 685759062 /nfs/dbraw/zinc/75/90/62/685759062.db2.gz UUUGVWGQJIFFRM-VLFADPLGSA-N 0 0 342.249 -5.155 10 30 EAEERN NC(=[NH2+])N[C@H]1[C@H](O)[C@H](NC(N)=[NH2+])[C@H](O)[C@H](O)[C@@H]1OP(=O)([O-])[O-] ZINC000256005307 685759236 /nfs/dbraw/zinc/75/92/36/685759236.db2.gz UUUGVWGQJIFFRM-WPRNADSXSA-N 0 0 342.249 -5.155 10 30 EAEERN NC(=[NH2+])N[C@@H]1[C@H](O)[C@H](NC(N)=[NH2+])[C@H](O)[C@H](O)[C@@H]1OP(=O)([O-])[O-] ZINC000256005308 685758948 /nfs/dbraw/zinc/75/89/48/685758948.db2.gz UUUGVWGQJIFFRM-WPZOHXRQSA-N 0 0 342.249 -5.155 10 30 EAEERN Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)cc1 ZINC000257476908 414853450 /nfs/dbraw/zinc/85/34/50/414853450.db2.gz LSHLRMMRZJLPQY-WJTVCTBASA-N 0 0 334.346 -1.500 10 30 EAEERN COC1(C(N)=NO)CCN(S(=O)(=O)CS(C)(=O)=O)CC1 ZINC000312732983 685574330 /nfs/dbraw/zinc/57/43/30/685574330.db2.gz HQKOGLIAQDETTN-UHFFFAOYSA-N 0 0 329.400 -1.454 10 30 EAEERN Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H](O)[C@H](O)[C@H](O)[C@@H]2O)cc1 ZINC000575418381 374756318 /nfs/dbraw/zinc/75/63/18/374756318.db2.gz LSHLRMMRZJLPQY-CLPYTZEMSA-N 0 0 334.346 -1.500 10 30 EAEERN OC[C@H]1O[C@H](OCCOCCOCCS)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000575448411 374770620 /nfs/dbraw/zinc/77/06/20/374770620.db2.gz PDKKFMVANDDEQS-GCHJQGSQSA-N 0 0 328.383 -2.234 10 30 EAEERN OC[C@H]1O[C@@H](OCCOCCOCCS)[C@H](O)[C@@H](O)[C@H]1O ZINC000575448414 374770733 /nfs/dbraw/zinc/77/07/33/374770733.db2.gz PDKKFMVANDDEQS-YBXAARCKSA-N 0 0 328.383 -2.234 10 30 EAEERN Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)cc1 ZINC000584605650 374825805 /nfs/dbraw/zinc/82/58/05/374825805.db2.gz HSZRCNJISIWNDJ-DIURFFJMSA-N 0 0 334.346 -2.113 10 30 EAEERN Cc1ccc(S(=O)(=O)OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=O)cc1 ZINC000584605693 374826217 /nfs/dbraw/zinc/82/62/17/374826217.db2.gz NCJLNPUSKXXYSV-MROQNXINSA-N 0 0 334.346 -1.657 10 30 EAEERN OC[C@@H]1O[C@H](OCCOCCOCCS)[C@H](O)[C@H](O)[C@H]1O ZINC000616589812 374534738 /nfs/dbraw/zinc/53/47/38/374534738.db2.gz PDKKFMVANDDEQS-HGCLJGPKSA-N 0 0 328.383 -2.234 10 30 EAEERN OC[C@H]1O[C@H](OCCOCCOCCS)[C@@H](O)[C@H](O)[C@H]1O ZINC000616589832 374533263 /nfs/dbraw/zinc/53/32/63/374533263.db2.gz PDKKFMVANDDEQS-LVEVGFFFSA-N 0 0 328.383 -2.234 10 30 EAEERN OC[C@H]1O[C@H](OCCOCCOCCS)[C@H](O)[C@H](O)[C@H]1O ZINC000616589837 374534204 /nfs/dbraw/zinc/53/42/04/374534204.db2.gz PDKKFMVANDDEQS-ROHXPCBUSA-N 0 0 328.383 -2.234 10 30 EAEERN OC[C@@H]1O[C@H](OCCOCCOCCS)[C@@H](O)[C@H](O)[C@H]1O ZINC000616589840 374534157 /nfs/dbraw/zinc/53/41/57/374534157.db2.gz PDKKFMVANDDEQS-SVNGYHJRSA-N 0 0 328.383 -2.234 10 30 EAEERN C=CCn1ncc(NC(C(N)=O)C(N)=O)c(Br)c1=O ZINC000695265574 685783927 /nfs/dbraw/zinc/78/39/27/685783927.db2.gz GIKVMBCAMGQTJF-UHFFFAOYSA-N 0 0 330.142 -1.057 10 30 EAEERN C#CCn1ncc(NC(C(N)=O)C(N)=O)c(Br)c1=O ZINC000695266323 685784136 /nfs/dbraw/zinc/78/41/36/685784136.db2.gz MJIDIRWBNVWECU-UHFFFAOYSA-N 0 0 328.126 -1.610 10 30 EAEERN C=C(Br)CS(=O)(=O)N1C[C@H](C(N)=O)[C@@H](C(N)=O)C1 ZINC000704555590 685804206 /nfs/dbraw/zinc/80/42/06/685804206.db2.gz IZTJIFVBPUGBOL-BQBZGAKWSA-N 0 0 340.199 -1.257 10 30 EAEERN C=C(Br)CS(=O)(=O)N1C[C@H](C(N)=O)[C@H](C(N)=O)C1 ZINC000704555593 685804353 /nfs/dbraw/zinc/80/43/53/685804353.db2.gz IZTJIFVBPUGBOL-KNVOCYPGSA-N 0 0 340.199 -1.257 10 30 EAEERN C=C(Br)CS(=O)(=O)N1C[C@@H](C(N)=O)[C@H](C(N)=O)C1 ZINC000704555595 685804468 /nfs/dbraw/zinc/80/44/68/685804468.db2.gz IZTJIFVBPUGBOL-RNFRBKRXSA-N 0 0 340.199 -1.257 10 30 EAEERN Cc1ccc(S(=O)(=O)OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O)cc1 ZINC000708097494 686431392 /nfs/dbraw/zinc/43/13/92/686431392.db2.gz NCJLNPUSKXXYSV-RVMXOQNASA-N 0 0 334.346 -1.657 10 30 EAEERN Cc1ccc(S(=O)(=O)OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O)cc1 ZINC000708097497 686431405 /nfs/dbraw/zinc/43/14/05/686431405.db2.gz NCJLNPUSKXXYSV-VOAKCMCISA-N 0 0 334.346 -1.657 10 30 EAEERN C#CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1nnc(N)s1 ZINC000722252116 686444040 /nfs/dbraw/zinc/44/40/40/686444040.db2.gz VOSRPTWKRIFLMM-SSDOTTSWSA-N 0 0 336.420 -1.069 10 30 EAEERN C#CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1nnc(N)s1 ZINC000722252117 686443964 /nfs/dbraw/zinc/44/39/64/686443964.db2.gz VOSRPTWKRIFLMM-ZETCQYMHSA-N 0 0 336.420 -1.069 10 30 EAEERN COCC#CC(=O)N[C@@H]1CCCCN(Cc2nn(C)c(=O)n2C)C1=O ZINC000952849644 686424030 /nfs/dbraw/zinc/42/40/30/686424030.db2.gz ZAEZVASYFOIHSM-GFCCVEGCSA-N 0 0 349.391 -1.234 10 30 EAEERN COCC#CC(=O)N[C@H]1CCCCN(Cc2nn(C)c(=O)n2C)C1=O ZINC000952849645 686424131 /nfs/dbraw/zinc/42/41/31/686424131.db2.gz ZAEZVASYFOIHSM-LBPRGKRZSA-N 0 0 349.391 -1.234 10 30 EAEERN N[C@@]1([C@H]2OS(=O)(=O)OC[C@@H](O)[C@H]2O)OS(=O)(=O)OC1=O ZINC001070005930 686439298 /nfs/dbraw/zinc/43/92/98/686439298.db2.gz OVMCUOKQJOOAJI-DFWBMZDPSA-N 0 0 335.268 -4.158 10 30 EAEERN OC[C@H](O)[C@H](O)[C@H](O)CN=Nc1nnc2c3ccccc3[nH]c2n1 ZINC001078355425 685728532 /nfs/dbraw/zinc/72/85/32/685728532.db2.gz LXPMEZHKXGBGCB-IJCLKXCKSA-N 0 0 332.320 -1.021 10 30 EAEERN OC[C@H](O)[C@@H](O)[C@H](O)CN=Nc1nnc2c3ccccc3[nH]c2n1 ZINC001078355426 685728727 /nfs/dbraw/zinc/72/87/27/685728727.db2.gz LXPMEZHKXGBGCB-QHZAZBMKSA-N 0 0 332.320 -1.021 10 30 EAEERN CC(=O)ON[C@H]1[C@H](NC(N)=[NH2+])C=C(C(=O)[O-])O[C@@H]1[C@@H](O)[C@@H](O)CO ZINC001083541333 685228894 /nfs/dbraw/zinc/22/88/94/685228894.db2.gz IPRWOKVOZGKBHQ-JDHIKQJOSA-N 0 0 348.312 -3.644 10 30 EAEERN CN(C)C=[NH+]c1[n-]c(=O)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC001083806407 685755833 /nfs/dbraw/zinc/75/58/33/685755833.db2.gz VBDFGPWFFLJGON-WOUKDFQISA-N 0 0 338.324 -1.635 10 30 EAEERN CN(C)C=[NH+]c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1 ZINC001083806416 685756153 /nfs/dbraw/zinc/75/61/53/685756153.db2.gz WDAVDBAMSKZBEN-WOUKDFQISA-N 0 0 338.324 -1.635 10 30 EAEERN OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=NNC(=S)Nc1ccccc1 ZINC001084137170 686341146 /nfs/dbraw/zinc/34/11/46/686341146.db2.gz OPFRUDJGUKTODT-BJDJZHNGSA-N 0 0 329.378 -1.605 10 30 EAEERN OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)C=NNC(=S)Nc1ccccc1 ZINC001084137171 686341029 /nfs/dbraw/zinc/34/10/29/686341029.db2.gz OPFRUDJGUKTODT-KXNHARMFSA-N 0 0 329.378 -1.605 10 30 EAEERN OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C=NNC(=S)Nc1ccccc1 ZINC001084137172 686340697 /nfs/dbraw/zinc/34/06/97/686340697.db2.gz OPFRUDJGUKTODT-RHYQMDGZSA-N 0 0 329.378 -1.605 10 30 EAEERN OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C=NNC(=S)Nc1ccccc1 ZINC001084137173 686341167 /nfs/dbraw/zinc/34/11/67/686341167.db2.gz OPFRUDJGUKTODT-YFKTTZPYSA-N 0 0 329.378 -1.605 10 30 EAEERN COCCn1cc(CN=Nc2nnc(SCC(N)=O)n2N)cn1 ZINC001084523264 686348734 /nfs/dbraw/zinc/34/87/34/686348734.db2.gz AVXBNJXNPVJYFR-UHFFFAOYSA-N 0 0 339.385 -1.142 10 30 EAEERN NC(=N[N+](=O)[O-])NN=Cc1ccc(C=NNC(N)=N[N+](=O)[O-])cc1 ZINC001084638930 686353451 /nfs/dbraw/zinc/35/34/51/686353451.db2.gz AWINEVZMMYSBSW-UHFFFAOYSA-N 0 0 336.272 -1.034 10 30 EAEERN