smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](O)[C@@H](O)[C@H]1CNC2=NC(N)=NC(=O)C2=N1 ZINC000000895152 560178778 /nfs/dbraw/zinc/17/87/78/560178778.db2.gz ZHQJVZLJDXWFFX-ZMIZWQJLSA-N 0 0 239.235 -2.606 1 0 in-vitro BAAFRN C[C@H](O)[C@@H](O)[C@@H]1CNc2nc[nH]c(=O)c2N1 ZINC000000896202 177007461 /nfs/dbraw/zinc/00/74/61/177007461.db2.gz XHZMOKNFPZDZBZ-KZLJYQGOSA-N 0 0 226.236 -1.282 1 0 endogenous,in-man BAAFRN O=C1N[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H]2O1 ZINC000001036772 182822196 /nfs/dbraw/zinc/82/21/96/182822196.db2.gz CPBONPURCYQKHB-BSQWINAVSA-N 0 0 205.166 -2.466 1 0 BAAFRN O=c1ccn(/C=C/[C@H](O)[C@@H](O)CO)c(=O)[nH]1 ZINC000001280641 183003449 /nfs/dbraw/zinc/00/34/49/183003449.db2.gz BLUCVFFICDEGFV-GFYDDSRDSA-N 0 0 228.204 -2.279 1 0 BAAFRN Nc1nc2c(ncn2OC[C@@H](O)CO)c(=O)[nH]1 ZINC000001492932 181791866 /nfs/dbraw/zinc/79/18/66/181791866.db2.gz ARGAGMONNGMNFI-BYPYZUCNSA-N 0 0 241.207 -2.516 1 0 BAAFRN NC(=[NH2+])NCCC[C@@H]([NH2+]CCC(=O)[O-])C(=O)[O-] ZINC000001530511 181189520 /nfs/dbraw/zinc/18/95/20/181189520.db2.gz OHWCFZJEIHZWMN-ZCFIWIBFSA-N 0 0 246.267 -1.233 1 0 in-vivo BAAFRN N=C(N)c1ncn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)n1 ZINC000001537260 181197712 /nfs/dbraw/zinc/19/77/12/181197712.db2.gz NHKZSTHOYNWEEZ-RGDLXGNYSA-N 0 0 243.223 -2.826 1 0 BAAFRN O=c1ccn([C@@H]2C[C@@H](CO)C[C@@H]2O)c(=O)[nH]1 ZINC000001559593 183005025 /nfs/dbraw/zinc/00/50/25/183005025.db2.gz DPWHBIMKUXLNPO-PRJMDXOYSA-N 0 0 226.232 -1.159 1 0 BAAFRN NC(=O)c1nc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n[nH]1 ZINC000001567262 181312637 /nfs/dbraw/zinc/31/26/37/181312637.db2.gz UZAZHIXEGDBPKD-TXICZTDVSA-N 0 0 244.207 -2.942 1 0 BAAFRN O=c1ccn([C@@H]2C[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000001572843 183005703 /nfs/dbraw/zinc/00/57/03/183005703.db2.gz XCUVKEVNSATDTD-SQEXRHODSA-N 0 0 242.231 -2.188 1 0 BAAFRN O=C1NCC=CCN1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000001572884 182795992 /nfs/dbraw/zinc/79/59/92/182795992.db2.gz HBBIVXDEBCKFIZ-BGZDPUMWSA-N 0 0 244.247 -1.993 1 0 BAAFRN O=C1NC(=O)[C@@H]2[C@H]1C1C=CC2[C@H]2C(=O)NC(=O)[C@H]21 ZINC000001586044 182792798 /nfs/dbraw/zinc/79/27/98/182792798.db2.gz QTZADOOBSBOMLI-MRQPTWQJSA-N 0 0 246.222 -1.420 1 0 BAAFRN O=c1ccn([C@H]2C=C(CO)[C@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000001589591 183005982 /nfs/dbraw/zinc/00/59/82/183005982.db2.gz FCWVOJUKQSHZIV-CNUIFLNQSA-N 0 0 240.215 -2.268 1 0 BAAFRN [O-][n+]1nc(NCCO)[n+]([O-])c2ccccc21 ZINC000001616278 183318973 /nfs/dbraw/zinc/31/89/73/183318973.db2.gz JHFOHYDCOTVHDH-UHFFFAOYSA-N 0 0 222.204 -1.094 1 0 BAAFRN O=c1ccn([C@@H]2C[C@H](O)[C@H](CO)C2)c(=O)[nH]1 ZINC000001626554 183005283 /nfs/dbraw/zinc/00/52/83/183005283.db2.gz JIFXFEDXEKJYAE-FXQIFTODSA-N 0 0 226.232 -1.159 1 0 BAAFRN O=c1ncccn1[C@H]1C=C(CO)[C@@H](O)[C@H]1O ZINC000001627726 183011315 /nfs/dbraw/zinc/01/13/15/183011315.db2.gz XLZQKAGRWVHGNV-YIZRAAEISA-N 0 0 224.216 -1.562 1 0 BAAFRN CNC(=O)CN(CC(N)=O)C(=O)NC ZINC000001632135 173271779 /nfs/dbraw/zinc/27/17/79/173271779.db2.gz IVOKUWYIHUYZDM-UHFFFAOYSA-N 0 0 202.214 -2.141 1 0 BAAFRN Cc1n[nH]c(=O)n1N1C(=O)C=C(C)C1=O ZINC000001647719 168092552 /nfs/dbraw/zinc/09/25/52/168092552.db2.gz XNKRDTFZEYVPQD-UHFFFAOYSA-N 0 0 208.177 -1.169 1 0 BAAFRN CO[C@H]1O[C@H](CO)[C@@H](N(C)C(C)=O)[C@@H]1O ZINC000001703628 174906494 /nfs/dbraw/zinc/90/64/94/174906494.db2.gz IYHNPXMPHOUJTN-HXFLIBJXSA-N 0 0 219.237 -1.442 1 0 BAAFRN NC(=O)c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1 ZINC000001751101 181307533 /nfs/dbraw/zinc/30/75/33/181307533.db2.gz OCPXZZGFLZCBGH-JXOAFFINSA-N 0 0 243.219 -2.407 1 0 BAAFRN O=C1N[C@H]2CCCCNC(=O)C[C@H]1NC2=O ZINC000001872127 560185130 /nfs/dbraw/zinc/18/51/30/560185130.db2.gz BFKVJADDVUKUIU-NKWVEPMBSA-N 0 0 225.248 -1.340 1 0 in-vitro BAAFRN O=C1N[C@H]2CC(=O)NCCCC[C@@H]1NC2=O ZINC000001872129 560185244 /nfs/dbraw/zinc/18/52/44/560185244.db2.gz BFKVJADDVUKUIU-BQBZGAKWSA-N 0 0 225.248 -1.340 1 0 in-vitro BAAFRN O=C1N[C@H]2CC(=O)NCCCC[C@H]1NC2=O ZINC000001872130 560185253 /nfs/dbraw/zinc/18/52/53/560185253.db2.gz BFKVJADDVUKUIU-RQJHMYQMSA-N 0 0 225.248 -1.340 1 0 in-vitro BAAFRN CC(C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000002506778 571682666 /nfs/dbraw/zinc/68/26/66/571682666.db2.gz UOEFDXYUEPHESS-ABRLLLAPSA-N 0 0 222.237 -1.789 1 0 endogenous,in-man BAAFRN NC(=O)[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000003591076 181274323 /nfs/dbraw/zinc/27/43/23/181274323.db2.gz UKWLGCFJAVEFPE-MDMQIMBFSA-N 0 0 207.182 -3.686 1 0 BAAFRN Nc1cn([C@H]2C[C@@H](CO)C[C@@H]2O)c(=O)[nH]c1=O ZINC000003653555 181767188 /nfs/dbraw/zinc/76/71/88/181767188.db2.gz IHMQPKOBJLKNQT-DTLFHODZSA-N 0 0 241.247 -1.577 1 0 BAAFRN O=c1ccn([C@H]2C[C@@H](CO)C[C@@H]2O)c(=O)[nH]1 ZINC000003653557 183004566 /nfs/dbraw/zinc/00/45/66/183004566.db2.gz DPWHBIMKUXLNPO-CSMHCCOUSA-N 0 0 226.232 -1.159 1 0 BAAFRN O=c1ccn(C[C@@]2(CO)C[C@@H]2CO)c(=O)[nH]1 ZINC000003653585 183003435 /nfs/dbraw/zinc/00/34/35/183003435.db2.gz GNBGMWWIIRFXFM-GMSGAONNSA-N 0 0 226.232 -1.473 1 0 BAAFRN O=c1ccn([C@@H]2CO[C@H](CO)[C@H]2CO)c(=O)[nH]1 ZINC000003784788 183003988 /nfs/dbraw/zinc/00/39/88/183003988.db2.gz ASUZYLVDZUYEPF-XLPZGREQSA-N 0 0 242.231 -1.923 1 0 BAAFRN O=c1ccn([C@@H]2C[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]1 ZINC000003800637 183005413 /nfs/dbraw/zinc/00/54/13/183005413.db2.gz JIFNSIBMNUNTSK-SQEXRHODSA-N 0 0 244.222 -1.211 1 0 BAAFRN OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nccn21 ZINC000003821680 183132736 /nfs/dbraw/zinc/13/27/36/183132736.db2.gz RZRDQZQPTISYKY-JWXFUTCRSA-N 0 0 200.194 -1.815 1 0 in-vitro BAAFRN O=C1NC(=O)[C@@]2(N1)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O ZINC000003833817 560189951 /nfs/dbraw/zinc/18/99/51/560189951.db2.gz QRXBDPYWCAAAAI-WWHASAIZSA-N 0 0 248.191 -4.004 1 0 in-vitro BAAFRN OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nnnn21 ZINC000003874508 183133104 /nfs/dbraw/zinc/13/31/04/183133104.db2.gz UCJXQRFJERKPOZ-MBMOQRBOSA-N 0 0 202.170 -3.025 1 0 BAAFRN CC1(C)O[C@@H]2C[C@@](O)(C(N)=O)C[C@@H](O)[C@@H]2O1 ZINC000003979019 560192953 /nfs/dbraw/zinc/19/29/53/560192953.db2.gz OFKNGVGNKBZNOR-QGOVLLJGSA-N 0 0 231.248 -1.122 1 0 in-vitro BAAFRN [NH3+][C@@H](CCC[C@H]([NH3+])[C@H](O)CC(=O)[O-])C(=O)[O-] ZINC000004102302 560196786 /nfs/dbraw/zinc/19/67/86/560196786.db2.gz XMYUTJGBCFJNFF-LYFYHCNISA-N 0 0 234.252 -1.269 1 0 in-vitro BAAFRN [NH3+][C@H](CCC[C@H]([NH3+])C(=O)[O-])[C@H](O)CC(=O)[O-] ZINC000004102303 560196827 /nfs/dbraw/zinc/19/68/27/560196827.db2.gz XMYUTJGBCFJNFF-DSYKOEDSSA-N 0 0 234.252 -1.269 1 0 in-vitro BAAFRN [NH3+][C@@H](CCC[C@H]([NH3+])[C@@H](O)CC(=O)[O-])C(=O)[O-] ZINC000004102304 560196816 /nfs/dbraw/zinc/19/68/16/560196816.db2.gz XMYUTJGBCFJNFF-ACZMJKKPSA-N 0 0 234.252 -1.269 1 0 in-vitro BAAFRN [NH3+][C@H](CCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)CC(=O)[O-] ZINC000004102305 560196794 /nfs/dbraw/zinc/19/67/94/560196794.db2.gz XMYUTJGBCFJNFF-VQVTYTSYSA-N 0 0 234.252 -1.269 1 0 in-vitro BAAFRN CNC(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000004134466 173300505 /nfs/dbraw/zinc/30/05/05/173300505.db2.gz GLOZHHWMZYAHBQ-XUUWZHRGSA-N 0 0 221.209 -3.425 1 0 BAAFRN C[C@@H](O)[C@H](O)[C@@H]1CN=c2nc(N)[nH]c(=O)c2=N1 ZINC000004228253 560197559 /nfs/dbraw/zinc/19/75/59/560197559.db2.gz ZHQJVZLJDXWFFX-IWGUZYHVSA-N 0 0 239.235 -2.396 1 0 in-vitro BAAFRN C[C@@H](O)[C@@H](O)[C@@H]1CN=c2nc(N)[nH]c(=O)c2=N1 ZINC000004228255 560197557 /nfs/dbraw/zinc/19/75/57/560197557.db2.gz ZHQJVZLJDXWFFX-ALEPSDHESA-N 0 0 239.235 -2.396 1 0 in-vitro BAAFRN Nc1ncn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 ZINC000004245668 181805498 /nfs/dbraw/zinc/80/54/98/181805498.db2.gz NMUSYJAQQFHJEW-ZXXMMSQZSA-N 0 0 244.207 -3.168 1 0 BAAFRN Nc1ncn([C@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)n1 ZINC000004245670 560197875 /nfs/dbraw/zinc/19/78/75/560197875.db2.gz NMUSYJAQQFHJEW-VANKVMQKSA-N 0 0 244.207 -3.168 1 0 in-vitro BAAFRN [NH3+][C@@H](CN1C=C(F)C(=O)N[C@@H]1O)C(=O)[O-] ZINC000004654873 560199319 /nfs/dbraw/zinc/19/93/19/560199319.db2.gz YIBVSVWKLVBIKS-FFWSUHOLSA-N 0 0 219.172 -2.083 1 0 in-vitro BAAFRN [NH3+][C@@H](CN1C=C(F)C(=O)N[C@H]1O)C(=O)[O-] ZINC000004654874 560199311 /nfs/dbraw/zinc/19/93/11/560199311.db2.gz YIBVSVWKLVBIKS-MHTLYPKNSA-N 0 0 219.172 -2.083 1 0 in-vitro BAAFRN O=C1N[C@H]([C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H](O)N1 ZINC000005131822 560200744 /nfs/dbraw/zinc/20/07/44/560200744.db2.gz NWQUMNKTNQQHPK-ZSNZIGRDSA-N 0 0 222.197 -3.939 1 0 in-vitro BAAFRN O=C1N[C@H]([C@@H](O)[C@H](O)[C@@H](O)CO)[C@H](O)N1 ZINC000005131842 560200697 /nfs/dbraw/zinc/20/06/97/560200697.db2.gz NWQUMNKTNQQHPK-BSQWINAVSA-N 0 0 222.197 -3.939 1 0 in-vitro BAAFRN O=C1N[C@H]([C@@H](O)[C@@H](O)[C@H](O)CO)[C@H](O)N1 ZINC000005131972 560200679 /nfs/dbraw/zinc/20/06/79/560200679.db2.gz NWQUMNKTNQQHPK-DVKNGEFBSA-N 0 0 222.197 -3.939 1 0 in-vitro BAAFRN O=C1N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@H](O)N1 ZINC000005132016 560200737 /nfs/dbraw/zinc/20/07/37/560200737.db2.gz NWQUMNKTNQQHPK-UKFBFLRUSA-N 0 0 222.197 -3.939 1 0 in-vitro BAAFRN C[C@@H](O)[C@@H]([NH3+])C(=O)N[C@@H](CO)C(=O)[O-] ZINC000005273939 571688630 /nfs/dbraw/zinc/68/86/30/571688630.db2.gz GXDLGHLJTHMDII-MROZADKFSA-N 0 0 206.198 -2.744 1 0 endogenous,in-man BAAFRN C[C@@H](O)[C@@H]([NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000005273942 571688388 /nfs/dbraw/zinc/68/83/88/571688388.db2.gz BWUHENPAEMNGQJ-JCGDXUMPSA-N 0 0 247.251 -2.471 1 0 endogenous,in-man BAAFRN NC1=NC(=O)N([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)CN1 ZINC000005370861 181337865 /nfs/dbraw/zinc/33/78/65/181337865.db2.gz LJIRBXZDQGQUOO-FSIIMWSLSA-N 0 0 246.223 -3.277 1 0 BAAFRN O=c1ccn([C@H]2C[C@@H](O)[C@@H](CO)C2)c(=O)[nH]1 ZINC000005409618 183005217 /nfs/dbraw/zinc/00/52/17/183005217.db2.gz JIFXFEDXEKJYAE-BWZBUEFSSA-N 0 0 226.232 -1.159 1 0 BAAFRN O=c1ccn([C@@H]2C[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000005409628 183004749 /nfs/dbraw/zinc/00/47/49/183004749.db2.gz XCUVKEVNSATDTD-MTSNSDSCSA-N 0 0 242.231 -2.188 1 0 BAAFRN CC(=O)NC1=CO[C@@H](CO)[C@H](O)[C@@H]1O ZINC000005431320 560201965 /nfs/dbraw/zinc/20/19/65/560201965.db2.gz LKFJQOCOGNNTCY-RNJXMRFFSA-N 0 0 203.194 -1.923 1 0 in-vitro BAAFRN CC(=O)NC1=CO[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000005431321 560201977 /nfs/dbraw/zinc/20/19/77/560201977.db2.gz LKFJQOCOGNNTCY-XLPZGREQSA-N 0 0 203.194 -1.923 1 0 in-vitro BAAFRN O=c1ccn([C@H]2C[C@H](CO)C[C@@H]2O)c(=O)[nH]1 ZINC000005439300 183005138 /nfs/dbraw/zinc/00/51/38/183005138.db2.gz DPWHBIMKUXLNPO-FXQIFTODSA-N 0 0 226.232 -1.159 1 0 BAAFRN O=C1CC([C@H](O)[C@@H](O)[C@H](O)CO)CC(=O)N1 ZINC000005539152 182720782 /nfs/dbraw/zinc/72/07/82/182720782.db2.gz QXECCEVHROGAOH-YRZRMSQOSA-N 0 0 233.220 -2.886 1 0 BAAFRN NC(=O)c1ncn2c1NC[C@@H]1O[C@H]2[C@@H](O)[C@@H]1O ZINC000005545529 181314253 /nfs/dbraw/zinc/31/42/53/181314253.db2.gz OOELRVWZYQGNHL-HFXAWCPLSA-N 0 0 240.219 -1.973 1 0 BAAFRN OC[C@H]1C[C@H](c2nn[nH]n2)[C@H](O)[C@@H]1O ZINC000005600645 183156956 /nfs/dbraw/zinc/15/69/56/183156956.db2.gz SUMFTKMKVUFIPH-MOJAZDJTSA-N 0 0 200.198 -1.983 1 0 BAAFRN O=c1ccn(/C=C/[C@@H](O)[C@H](O)CO)c(=O)[nH]1 ZINC000005605193 183003805 /nfs/dbraw/zinc/00/38/05/183003805.db2.gz BLUCVFFICDEGFV-IOMBPPLMSA-N 0 0 228.204 -2.279 1 0 BAAFRN O=c1ccn(/C=C/[C@@H](O)[C@@H](O)CO)c(=O)[nH]1 ZINC000005605194 183004231 /nfs/dbraw/zinc/00/42/31/183004231.db2.gz BLUCVFFICDEGFV-XANLBQBGSA-N 0 0 228.204 -2.279 1 0 BAAFRN O=c1ncc(F)cn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000005648341 183011981 /nfs/dbraw/zinc/01/19/81/183011981.db2.gz BISROEGZKWHITE-YWIQKCBGSA-N 0 0 246.194 -2.006 1 0 BAAFRN O=c1ncc(F)cn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000005648342 183012022 /nfs/dbraw/zinc/01/20/22/183012022.db2.gz BISROEGZKWHITE-FKSUSPILSA-N 0 0 246.194 -2.006 1 0 BAAFRN Nc1cn([C@H]2C[C@@H](O)[C@@H](CO)C2)c(=O)[nH]c1=O ZINC000005665387 181766414 /nfs/dbraw/zinc/76/64/14/181766414.db2.gz MYKYWKUWDWHPAJ-ATRFCDNQSA-N 0 0 241.247 -1.577 1 0 BAAFRN OC[C@@H](O)[C@H]1O[C@H]2NC(=S)O[C@@H]2[C@H]1O ZINC000005725096 183114765 /nfs/dbraw/zinc/11/47/65/183114765.db2.gz PKBVCSNCOXHULL-AIECOIEWSA-N 0 0 221.234 -1.890 1 0 BAAFRN NC(=O)c1coc([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)n1 ZINC000005809057 181311165 /nfs/dbraw/zinc/31/11/65/181311165.db2.gz YSRISZVOJDAOFB-VZFHVOOUSA-N 0 0 244.203 -2.073 1 0 BAAFRN NC(=O)c1coc([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)n1 ZINC000005809059 181310890 /nfs/dbraw/zinc/31/08/90/181310890.db2.gz YSRISZVOJDAOFB-BNHYGAARSA-N 0 0 244.203 -2.073 1 0 BAAFRN O=c1ncccn1[C@@H]1C=C(CO)[C@@H](O)[C@@H]1O ZINC000005809831 183012065 /nfs/dbraw/zinc/01/20/65/183012065.db2.gz XLZQKAGRWVHGNV-IWSPIJDZSA-N 0 0 224.216 -1.562 1 0 BAAFRN O=c1ncccn1[C@H]1C=C(CO)[C@@H](O)[C@@H]1O ZINC000005809833 183011969 /nfs/dbraw/zinc/01/19/69/183011969.db2.gz XLZQKAGRWVHGNV-DJLDLDEBSA-N 0 0 224.216 -1.562 1 0 BAAFRN O=C1N[C@H](O)C=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000005835192 560203435 /nfs/dbraw/zinc/20/34/35/560203435.db2.gz LUOTYVSEHPPZEM-FMDGEEDCSA-N 0 0 246.219 -2.717 1 0 in-vitro BAAFRN N=C(N)c1ncn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)n1 ZINC000005883191 181197903 /nfs/dbraw/zinc/19/79/03/181197903.db2.gz NHKZSTHOYNWEEZ-WVBYAZCYSA-N 0 0 243.223 -2.826 1 0 BAAFRN N=C(N)c1ncn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)n1 ZINC000005883192 181197175 /nfs/dbraw/zinc/19/71/75/181197175.db2.gz NHKZSTHOYNWEEZ-MXSWDONDSA-N 0 0 243.223 -2.826 1 0 BAAFRN CO[C@@H]1C[C@@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO ZINC000005955690 174775367 /nfs/dbraw/zinc/77/53/67/174775367.db2.gz MJLFWMACMGAXSW-BHNWBGBOSA-N 0 0 242.231 -1.169 1 0 BAAFRN Cc1cn([C@@H]2[C@H](O)C[C@@H]2CO)c(=O)[nH]c1=O ZINC000006006682 179562028 /nfs/dbraw/zinc/56/20/28/179562028.db2.gz LPPJTBCAQADZDM-PRJMDXOYSA-N 0 0 226.232 -1.241 1 0 BAAFRN Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)c1 ZINC000006091564 181761111 /nfs/dbraw/zinc/76/11/11/181761111.db2.gz OGADSZTVCUXSOK-PEBGCTIMSA-N 0 0 242.231 -1.958 1 0 in-vivo BAAFRN C[C@H](O)[C@@H](O)[C@@H]1CNc2nc(N)nc(N)c2N1 ZINC000006381855 177007821 /nfs/dbraw/zinc/00/78/21/177007821.db2.gz NDSDGUULXHNXGA-RVJQKOHUSA-N 0 0 240.267 -1.411 1 0 investigational BAAFRN CCc1cn([C@H]2CO[C@@H](CO)O2)c(=O)[nH]c1=O ZINC000006425422 171907409 /nfs/dbraw/zinc/90/74/09/171907409.db2.gz MQIOVDMRXPEOOA-HTQZYQBOSA-N 0 0 242.231 -1.037 1 0 BAAFRN CN(CCN(C)C(=S)NN)C(=S)NN ZINC000006437463 172725931 /nfs/dbraw/zinc/72/59/31/172725931.db2.gz HTXOIMDPEVRNLK-UHFFFAOYSA-N 0 0 236.370 -1.654 1 0 BAAFRN C[C@H](O[C@H](O)C[C@H]([NH3+])C(=O)[O-])[C@@H]([NH3+])C(=O)[O-] ZINC000006468012 177021460 /nfs/dbraw/zinc/02/14/60/177021460.db2.gz VCAYFLVMRCFGDV-OMMKOOBNSA-N 0 0 236.224 -2.076 1 0 in-vivo BAAFRN C[C@@H](O[C@H](O)C[C@H]([NH3+])C(=O)[O-])[C@H]([NH3+])C(=O)[O-] ZINC000006468899 176004085 /nfs/dbraw/zinc/00/40/85/176004085.db2.gz VCAYFLVMRCFGDV-VANKVMQKSA-N 0 0 236.224 -2.076 1 0 in-vitro BAAFRN Cn1cc([C@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O ZINC000006505142 180673121 /nfs/dbraw/zinc/67/31/21/180673121.db2.gz AMDJRICBYOAHBZ-PRJMDXOYSA-N 0 0 242.231 -1.743 1 0 in-vivo BAAFRN Cc1cn(C/C(=C/CO)CO)c(=O)[nH]c1=O ZINC000006523351 179559376 /nfs/dbraw/zinc/55/93/76/179559376.db2.gz JTXUOOIUNQSJOS-WAPJZHGLSA-N 0 0 226.232 -1.244 1 0 BAAFRN NC(=O)c1ncn([C@H]2O[C@@H](CO)C[C@@H]2O)n1 ZINC000006585247 181313681 /nfs/dbraw/zinc/31/36/81/181313681.db2.gz XKNLIQRSVKDLAN-FOHZUACHSA-N 0 0 228.208 -1.982 1 0 BAAFRN NC(=O)c1ncn([C@@H]2C[C@@H](O)[C@H](CO)O2)n1 ZINC000006599519 181314055 /nfs/dbraw/zinc/31/40/55/181314055.db2.gz GODSJHAJEWFDAD-SRQIZXRXSA-N 0 0 228.208 -1.982 1 0 BAAFRN O=C1NC(=O)[C@]2(N1)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O ZINC000006753375 182794601 /nfs/dbraw/zinc/79/46/01/182794601.db2.gz QRXBDPYWCAAAAI-WGRAPJIFSA-N 0 0 248.191 -4.004 1 0 BAAFRN NC(=O)[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000006753391 181274372 /nfs/dbraw/zinc/27/43/72/181274372.db2.gz UKWLGCFJAVEFPE-GKFJPSPNSA-N 0 0 207.182 -3.686 1 0 BAAFRN NC(=O)[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000006753401 181274270 /nfs/dbraw/zinc/27/42/70/181274270.db2.gz UKWLGCFJAVEFPE-BYIBVSMXSA-N 0 0 207.182 -3.686 1 0 BAAFRN N=c1ccn2c(n1)O[C@H]1[C@H]2O[C@@H](CO)[C@@H]1O ZINC000007996752 181210184 /nfs/dbraw/zinc/21/01/84/181210184.db2.gz BBDAGFIXKZCXAH-ZAKLUEHWSA-N 0 0 225.204 -1.626 1 0 BAAFRN C[C@H](O)[C@H](O)[C@@H]1CNc2nc[nH]c(=O)c2N1 ZINC000008461972 571692595 /nfs/dbraw/zinc/69/25/95/571692595.db2.gz XHZMOKNFPZDZBZ-VPLCAKHXSA-N 0 0 226.236 -1.282 1 0 endogenous,in-man BAAFRN N=c1ccn2c(n1)OC[C@H]1[C@H](O)[C@H](O)O[C@@H]12 ZINC000008681825 181210473 /nfs/dbraw/zinc/21/04/73/181210473.db2.gz DKCHEEKQJCXSTO-YDLFOAGRSA-N 0 0 225.204 -1.421 1 0 BAAFRN O=C1NC(=O)[C@@]2(N1)O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O ZINC000009242343 182792928 /nfs/dbraw/zinc/79/29/28/182792928.db2.gz QRXBDPYWCAAAAI-HLCDBWFASA-N 0 0 248.191 -4.004 1 0 BAAFRN C[C@H](O)[C@H](O)[C@H]1CNc2nc[nH]c(=O)c2N1 ZINC000009703635 560211329 /nfs/dbraw/zinc/21/13/29/560211329.db2.gz XHZMOKNFPZDZBZ-BFHQHQDPSA-N 0 0 226.236 -1.282 1 0 in-vitro,metabolite BAAFRN O=c1ccn([C@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1 ZINC000011525575 183004896 /nfs/dbraw/zinc/00/48/96/183004896.db2.gz DRTQHJPVMGBUCF-APTPUMFKSA-N 0 0 244.203 -2.852 1 0 BAAFRN CCCCO[C@]1(CO)OC[C@@H](O)[C@@H](O)[C@@H]1O ZINC000012153800 560211524 /nfs/dbraw/zinc/21/15/24/560211524.db2.gz NAJPAGUETSZHOG-DOLQZWNJSA-N 0 0 236.264 -1.395 1 0 biogenic,in-vitro BAAFRN C[C@H]1CN([C@@H]2C[C@@H](O)[C@@H](CO)O2)C(=O)NC1=O ZINC000012406765 177275659 /nfs/dbraw/zinc/27/56/59/177275659.db2.gz FEYHMSUYKIMUAL-OSMVPFSASA-N 0 0 244.247 -1.358 1 0 BAAFRN C[C@@H]1CN([C@H]2C[C@@H](O)[C@@H](CO)O2)C(=O)NC1=O ZINC000012406768 176317535 /nfs/dbraw/zinc/31/75/35/176317535.db2.gz FEYHMSUYKIMUAL-WCTZXXKLSA-N 0 0 244.247 -1.358 1 0 BAAFRN Cn1cnc(C[C@H](NC(=O)CC[NH3+])C(=O)[O-])c1 ZINC000012496588 571695239 /nfs/dbraw/zinc/69/52/39/571695239.db2.gz SLRNWACWRVGMKD-QMMMGPOBSA-N 0 0 240.263 -1.119 1 0 endogenous,in-man BAAFRN NC(=O)[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000012502515 181274543 /nfs/dbraw/zinc/27/45/43/181274543.db2.gz UKWLGCFJAVEFPE-SXUWKVJYSA-N 0 0 207.182 -3.686 1 0 BAAFRN NC(=O)[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000012502517 181284874 /nfs/dbraw/zinc/28/48/74/181284874.db2.gz UKWLGCFJAVEFPE-KGJVWPDLSA-N 0 0 207.182 -3.686 1 0 BAAFRN NC(=O)[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000012502521 181284655 /nfs/dbraw/zinc/28/46/55/181284655.db2.gz UKWLGCFJAVEFPE-TVIMKVIFSA-N 0 0 207.182 -3.686 1 0 BAAFRN OC[C@]1(F)O[C@@H](F)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000012502945 183159227 /nfs/dbraw/zinc/15/92/27/183159227.db2.gz MGHYRMVVRYCAON-PHYPRBDBSA-N 0 0 200.137 -1.947 1 0 in-vivo BAAFRN CC1=N[C@H]2[C@H](O[C@H](CO)[C@H](O)[C@@H]2O)S1 ZINC000012503894 168137293 /nfs/dbraw/zinc/13/72/93/168137293.db2.gz DRHXTSWSUAJOJZ-JAJWTYFOSA-N 0 0 219.262 -1.041 1 0 in-vitro BAAFRN Nc1ccn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)c1 ZINC000012504327 181761427 /nfs/dbraw/zinc/76/14/27/181761427.db2.gz OGADSZTVCUXSOK-PRQTWWFRSA-N 0 0 242.231 -1.958 1 0 BAAFRN CCOC(=O)Cn1c2[nH]cnc2c(=O)[nH]c1=O ZINC000013215655 170236851 /nfs/dbraw/zinc/23/68/51/170236851.db2.gz OQTZQGJTJNWAMO-UHFFFAOYSA-N 0 0 238.203 -1.024 1 0 BAAFRN C/C=C/[C@H](O)[C@H](O)/C=C/C(=O)OC[C@H](O)CO ZINC000013336196 560214658 /nfs/dbraw/zinc/21/46/58/560214658.db2.gz ZNTNUBKHLXBEIN-WSRNSDSCSA-N 0 0 246.259 -1.263 1 0 in-vitro BAAFRN CC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(N)=O)NC1=O ZINC000013414450 290750406 /nfs/dbraw/zinc/75/04/06/290750406.db2.gz LYDWCUQSOZRMRD-ATRFCDNQSA-N 0 0 227.264 -1.109 1 0 biogenic,in-vitro BAAFRN CC[C@H](C)[C@H]1NC(=O)[C@@H](CC(N)=O)NC1=O ZINC000013414453 560216596 /nfs/dbraw/zinc/21/65/96/560216596.db2.gz LYDWCUQSOZRMRD-SHYZEUOFSA-N 0 0 227.264 -1.109 1 0 in-vitro BAAFRN CC(=S)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000013510277 560217923 /nfs/dbraw/zinc/21/79/23/560217923.db2.gz BIHKKHHUWVSGSD-FMDGEEDCSA-N 0 0 237.277 -2.277 1 0 in-vitro BAAFRN O=C(CO)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O ZINC000013515186 560218179 /nfs/dbraw/zinc/21/81/79/560218179.db2.gz KSWRTSFNOKOHBE-LRLCYJNCSA-N 0 0 237.208 -4.105 1 0 in-vitro BAAFRN [NH3+]CC[C@H]1O[C@@H]2CC(=O)N2[C@@H]1C(=O)[O-] ZINC000013515277 560218137 /nfs/dbraw/zinc/21/81/37/560218137.db2.gz BONQGFBLZGPXMG-QXRNQMCJSA-N 0 0 200.194 -1.254 1 0 in-vitro BAAFRN CC(C)[C@H](NC(=O)[C@@H]([NH3+])CCC(N)=O)C(=O)[O-] ZINC000013515329 571702793 /nfs/dbraw/zinc/70/27/93/571702793.db2.gz MRVYVEQPNDSWLH-XPUUQOCRSA-N 0 0 245.279 -1.195 1 0 endogenous,in-man BAAFRN O=c1ccccn1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013516539 183001878 /nfs/dbraw/zinc/00/18/78/183001878.db2.gz HQOCNHILQYLGGE-QQRDMOCMSA-N 0 0 227.216 -1.540 1 0 BAAFRN O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 ZINC000013516545 183005132 /nfs/dbraw/zinc/00/51/32/183005132.db2.gz LSOMVVZDALJIPA-ZYUZMQFOSA-N 0 0 227.216 -1.540 1 0 BAAFRN O=c1ccn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 ZINC000013516547 183004870 /nfs/dbraw/zinc/00/48/70/183004870.db2.gz LSOMVVZDALJIPA-KYXWUPHJSA-N 0 0 227.216 -1.540 1 0 BAAFRN O=C1N[C@H](O)CCN1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000013520022 182820984 /nfs/dbraw/zinc/82/09/84/182820984.db2.gz UCKYOOZPSJFJIZ-FMGWEMOISA-N 0 0 248.235 -2.841 1 0 BAAFRN C[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O ZINC000013542753 560219404 /nfs/dbraw/zinc/21/94/04/560219404.db2.gz WUBAOANSQGKRHF-VXUIKNBNSA-N 0 0 228.204 -1.824 1 0 in-vitro,metabolite BAAFRN CO[C@@H]1O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]1O ZINC000013543095 560219425 /nfs/dbraw/zinc/21/94/25/560219425.db2.gz PBSHTCWJMNLCFN-QMGXLNLGSA-N 0 0 236.220 -1.997 1 0 in-vitro BAAFRN CO[C@H]1C(O)[C@@H](OC)[C@H](O)C(O)[C@@H]1O ZINC000013543714 290750421 /nfs/dbraw/zinc/75/04/21/290750421.db2.gz MMCIFJWGSIWJLP-XAMPRYAMSA-N 0 0 208.210 -2.526 1 0 biogenic,in-vitro BAAFRN OC[C@@H](O)[C@H]1O[C@H]2NC(=S)O[C@@H]2[C@@H]1O ZINC000013554811 183114616 /nfs/dbraw/zinc/11/46/16/183114616.db2.gz PKBVCSNCOXHULL-QZABAPFNSA-N 0 0 221.234 -1.890 1 0 BAAFRN O=c1ncccn1[C@@H]1C=C(CO)[C@@H](O)[C@H]1O ZINC000013555454 183012154 /nfs/dbraw/zinc/01/21/54/183012154.db2.gz XLZQKAGRWVHGNV-HLTSFMKQSA-N 0 0 224.216 -1.562 1 0 BAAFRN O=c1ncccn1[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O ZINC000013555456 183011876 /nfs/dbraw/zinc/01/18/76/183011876.db2.gz CPAMGUFEGWDLST-BGZDPUMWSA-N 0 0 226.232 -1.482 1 0 BAAFRN OC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1[NH2+]CCS1 ZINC000013614922 183114117 /nfs/dbraw/zinc/11/41/17/183114117.db2.gz RCHUVONGFCEQNK-OZRXBMAMSA-N 0 0 239.293 -2.915 1 0 BAAFRN CC(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)C(C)C ZINC000013650890 188280206 /nfs/dbraw/zinc/28/02/06/188280206.db2.gz MFHHGNNUNGZUAV-YUMQZZPRSA-N 0 0 245.279 -1.891 1 0 BAAFRN O=C1C[C@]2(C(=O)N1)C(=O)NC(=O)c1cccn12 ZINC000013781432 187251187 /nfs/dbraw/zinc/25/11/87/187251187.db2.gz NINHKRHIVCXCNS-JTQLQIEISA-N 0 0 233.183 -1.500 1 0 BAAFRN CNC(=O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000013798188 173308793 /nfs/dbraw/zinc/30/87/93/173308793.db2.gz GLOZHHWMZYAHBQ-ZFYZTMLRSA-N 0 0 221.209 -3.425 1 0 BAAFRN CO[C@H]1C[C@@H]2[C@H](O)[C@@H](O)[C@@]3(O)CO[C@@H](O1)[C@@H]23 ZINC000013891372 290750985 /nfs/dbraw/zinc/75/09/85/290750985.db2.gz LVAWHTOAFSCIIW-GQSXBWTISA-N 0 0 232.232 -1.566 1 0 biogenic,in-vitro BAAFRN OC[C@H]1OCO[C@H]2[C@@H](CO)OCO[C@H]12 ZINC000014416835 183156779 /nfs/dbraw/zinc/15/67/79/183156779.db2.gz DLIMVTKZIGEWCB-XUTVFYLZSA-N 0 0 206.194 -1.546 1 0 BAAFRN OC[C@H]1OCO[C@H]2[C@@H](CO)OCO[C@@H]12 ZINC000014416838 183156999 /nfs/dbraw/zinc/15/69/99/183156999.db2.gz DLIMVTKZIGEWCB-NGJRWZKOSA-N 0 0 206.194 -1.546 1 0 BAAFRN O=C1OCC[C@@H]2C1=C(CO)[C@@H](O)[C@H]2O ZINC000014513228 560222225 /nfs/dbraw/zinc/22/22/25/560222225.db2.gz ZTORISRLTYWNKJ-BTZDVCGTSA-N 0 0 200.190 -1.426 1 0 biogenic,in-vitro BAAFRN CC(C)=CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014590698 571714183 /nfs/dbraw/zinc/71/41/83/571714183.db2.gz GQJQCKUJCHMTNF-UNQZSWDGSA-N 0 0 248.275 -1.231 1 0 endogenous,in-man BAAFRN CC(C)=CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014590699 571714131 /nfs/dbraw/zinc/71/41/31/571714131.db2.gz GQJQCKUJCHMTNF-GEVSDDDWSA-N 0 0 248.275 -1.231 1 0 endogenous,in-man BAAFRN CC(C)=CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014590700 571714209 /nfs/dbraw/zinc/71/42/09/571714209.db2.gz GQJQCKUJCHMTNF-MVCUBJFGSA-N 0 0 248.275 -1.231 1 0 endogenous,in-man BAAFRN CC(C)=CCO[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014590701 571714106 /nfs/dbraw/zinc/71/41/06/571714106.db2.gz GQJQCKUJCHMTNF-APLZJWDSSA-N 0 0 248.275 -1.231 1 0 endogenous,in-man BAAFRN Cc1cnc([C@@H](O)[C@@H](O)[C@@H](O)CO)cn1 ZINC000014638255 290750999 /nfs/dbraw/zinc/75/09/99/290750999.db2.gz ZHCOCLGEHTXBQU-YIZRAAEISA-N 0 0 214.221 -1.467 1 0 biogenic,in-vitro BAAFRN C=C/C(=C\NC(=O)[C@H](O)C[C@H]([NH3+])C(=O)[O-])CO ZINC000014657634 571718065 /nfs/dbraw/zinc/71/80/65/571718065.db2.gz VYDAYIZJJUOQMT-VJYOWIMYSA-N 0 0 244.247 -1.672 1 0 endogenous,in-man BAAFRN C=C/C(=C\NC(=O)[C@H](O)C[C@@H]([NH3+])C(=O)[O-])CO ZINC000014657637 571718125 /nfs/dbraw/zinc/71/81/25/571718125.db2.gz VYDAYIZJJUOQMT-CTDODENGSA-N 0 0 244.247 -1.672 1 0 endogenous,in-man BAAFRN C=C/C(=C/NC(=O)[C@@H](O)C[C@H]([NH3+])C(=O)[O-])CO ZINC000014657640 290750040 /nfs/dbraw/zinc/75/00/40/290750040.db2.gz VYDAYIZJJUOQMT-RGGFDPLPSA-N 0 0 244.247 -1.672 1 0 biogenic,in-vitro BAAFRN C=C/C(=C\NC(=O)[C@@H](O)C[C@@H]([NH3+])C(=O)[O-])CO ZINC000014657643 571717952 /nfs/dbraw/zinc/71/79/52/571717952.db2.gz VYDAYIZJJUOQMT-SLQBNDFVSA-N 0 0 244.247 -1.672 1 0 endogenous,in-man BAAFRN CC(C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014679833 571718112 /nfs/dbraw/zinc/71/81/12/571718112.db2.gz UOEFDXYUEPHESS-JTPBWFLFSA-N 0 0 222.237 -1.789 1 0 endogenous,in-man BAAFRN CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014679836 571718071 /nfs/dbraw/zinc/71/80/71/571718071.db2.gz UOEFDXYUEPHESS-GOFVFXDOSA-N 0 0 222.237 -1.789 1 0 endogenous,in-man BAAFRN CC(C)O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014679838 571718137 /nfs/dbraw/zinc/71/81/37/571718137.db2.gz UOEFDXYUEPHESS-HXLXBVJFSA-N 0 0 222.237 -1.789 1 0 endogenous,in-man BAAFRN O=C1C[C@@H]2[C@H](O)C=C(CO)[C@@]2(CO)O1 ZINC000014685357 560224410 /nfs/dbraw/zinc/22/44/10/560224410.db2.gz GXMPAYJMNREZKW-ZXFLCMHBSA-N 0 0 200.190 -1.426 1 0 biogenic,in-vitro BAAFRN COC(=O)[C@@H]1CS(=O)C[C@@H](C(=O)OC)N1 ZINC000014724780 173740495 /nfs/dbraw/zinc/74/04/95/173740495.db2.gz YMNLFENOUQFGDI-WDSKDSINSA-N 0 0 235.261 -1.579 1 0 BAAFRN OCC1=CO[C@@H](O)[C@@H]2C1=C[C@@H](O)[C@@]21CO1 ZINC000014771113 571723365 /nfs/dbraw/zinc/72/33/65/571723365.db2.gz OHFUJVGMWXATSG-RGOKHQFPSA-N 0 0 212.201 -1.103 1 0 endogenous,in-man BAAFRN OCC1=CO[C@H](O)[C@@H]2C1=C[C@@H](O)[C@@]21CO1 ZINC000014771116 571723330 /nfs/dbraw/zinc/72/33/30/571723330.db2.gz OHFUJVGMWXATSG-KATARQTJSA-N 0 0 212.201 -1.103 1 0 endogenous,in-man BAAFRN OCC1=CO[C@@H](O)[C@H]2C1=C[C@@H](O)[C@@]21CO1 ZINC000014771119 571723396 /nfs/dbraw/zinc/72/33/96/571723396.db2.gz OHFUJVGMWXATSG-KYXWUPHJSA-N 0 0 212.201 -1.103 1 0 endogenous,in-man BAAFRN OCC1=CO[C@H](O)[C@H]2C1=C[C@@H](O)[C@@]21CO1 ZINC000014771121 571723434 /nfs/dbraw/zinc/72/34/34/571723434.db2.gz OHFUJVGMWXATSG-IMSYWVGJSA-N 0 0 212.201 -1.103 1 0 endogenous,in-man BAAFRN O=c1ncccn1[C@H]1O[C@H](CO)[C@H](O)[C@@H]1O ZINC000014806931 560226363 /nfs/dbraw/zinc/22/63/63/560226363.db2.gz RPQZTTQVRYEKCR-KVPKETBZSA-N 0 0 228.204 -2.145 1 0 in-vitro,metabolite BAAFRN NC(=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O ZINC000014963449 181284516 /nfs/dbraw/zinc/28/45/16/181284516.db2.gz FSNRRTMLCXJTBS-JHYUDYDFSA-N 0 0 241.203 -2.330 1 0 BAAFRN [NH3+][C@H](CC(=O)[O-])[C@H](O)[C@@H](O)[C@@H]([NH3+])CC(=O)[O-] ZINC000014964385 181539577 /nfs/dbraw/zinc/53/95/77/181539577.db2.gz SJDZSCFHDFZAHQ-KJQSODDZSA-N 0 0 236.224 -2.688 1 0 BAAFRN OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2cnnn21 ZINC000015282082 560230128 /nfs/dbraw/zinc/23/01/28/560230128.db2.gz QTNWFPNNMUCBLD-XZBKPIIZSA-N 0 0 201.182 -2.420 1 0 in-vitro BAAFRN OC[C@@H](O)[C@H]1O[C@@H]2NC(=S)O[C@@H]2[C@@H]1O ZINC000015962127 183114532 /nfs/dbraw/zinc/11/45/32/183114532.db2.gz PKBVCSNCOXHULL-UKFBFLRUSA-N 0 0 221.234 -2.301 1 0 BAAFRN OC([C@@H]1OCOC[C@H]1O)[C@@H]1OCOC[C@@H]1O ZINC000016891518 188107092 /nfs/dbraw/zinc/10/70/92/188107092.db2.gz PAWRQYAKFMEQEL-BGQUYEIXSA-N 0 0 236.220 -2.185 1 0 BAAFRN Cc1cc(N)nc(=O)n1[C@H]1C[C@@H](O)[C@@H](CO)O1 ZINC000016920003 187588199 /nfs/dbraw/zinc/58/81/99/187588199.db2.gz CXVNURPOCZYHLQ-ZXFLCMHBSA-N 0 0 241.247 -1.225 1 0 BAAFRN O=c1ccncn1[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000016920012 183006759 /nfs/dbraw/zinc/00/67/59/183006759.db2.gz KOCMVSNGUFLMHS-ZLNHGNLKSA-N 0 0 228.204 -2.145 1 0 BAAFRN O=C(CF)N[C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1O ZINC000016955542 181954866 /nfs/dbraw/zinc/95/48/66/181954866.db2.gz LMPCEKTVFVQIPT-JTCXFCSWSA-N 0 0 239.199 -3.128 1 0 BAAFRN O=C1NCCCN1[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000016977996 182799302 /nfs/dbraw/zinc/79/93/02/182799302.db2.gz RUEVGIQZRMULBN-NGJRWZKOSA-N 0 0 232.236 -2.159 1 0 BAAFRN O=c1ccn([C@H]2C[C@H](O)[C@H](CO)C2)c(=O)[nH]1 ZINC000017060083 183005118 /nfs/dbraw/zinc/00/51/18/183005118.db2.gz JIFXFEDXEKJYAE-RNJXMRFFSA-N 0 0 226.232 -1.159 1 0 BAAFRN O=c1ccn([C@@H]2C[C@H](CO)[C@@H](O)C2)c(=O)[nH]1 ZINC000017060084 183005583 /nfs/dbraw/zinc/00/55/83/183005583.db2.gz JIFXFEDXEKJYAE-PRJMDXOYSA-N 0 0 226.232 -1.159 1 0 BAAFRN O=c1ccn([C@@H]2C[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000017060086 183005712 /nfs/dbraw/zinc/00/57/12/183005712.db2.gz XCUVKEVNSATDTD-HIORRCEOSA-N 0 0 242.231 -2.188 1 0 BAAFRN O=c1ccn([C@H]2C[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000017060087 183004763 /nfs/dbraw/zinc/00/47/63/183004763.db2.gz XCUVKEVNSATDTD-HMJBSVBGSA-N 0 0 242.231 -2.188 1 0 BAAFRN O=c1ccn([C@H]2C[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000017060088 183004583 /nfs/dbraw/zinc/00/45/83/183004583.db2.gz XCUVKEVNSATDTD-HSLWUYEYSA-N 0 0 242.231 -2.188 1 0 BAAFRN NC1=NC(=O)N([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)CN1 ZINC000017061763 181337753 /nfs/dbraw/zinc/33/77/53/181337753.db2.gz LJIRBXZDQGQUOO-BGPJRJDNSA-N 0 0 246.223 -3.277 1 0 BAAFRN O=c1ccn([C@H]2C[C@H](CO)C[C@H]2O)c(=O)[nH]1 ZINC000017062250 183005913 /nfs/dbraw/zinc/00/59/13/183005913.db2.gz DPWHBIMKUXLNPO-BIIVOSGPSA-N 0 0 226.232 -1.159 1 0 BAAFRN O=c1ccn([C@H]2C[C@@H](CO)C[C@H]2O)c(=O)[nH]1 ZINC000017062252 183004632 /nfs/dbraw/zinc/00/46/32/183004632.db2.gz DPWHBIMKUXLNPO-GJMOJQLCSA-N 0 0 226.232 -1.159 1 0 BAAFRN O=c1ncccn1[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000017110286 183011756 /nfs/dbraw/zinc/01/17/56/183011756.db2.gz RPQZTTQVRYEKCR-NGJRWZKOSA-N 0 0 228.204 -2.145 1 0 BAAFRN O=c1ncc(F)cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000017122188 183012203 /nfs/dbraw/zinc/01/22/03/183012203.db2.gz BISROEGZKWHITE-OOJXKGFFSA-N 0 0 246.194 -2.006 1 0 BAAFRN O=c1ncc(F)cn1[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000017122191 183011311 /nfs/dbraw/zinc/01/13/11/183011311.db2.gz BISROEGZKWHITE-NGJRWZKOSA-N 0 0 246.194 -2.006 1 0 BAAFRN OC[C@H]1O[C@@H]2NC(=S)O[C@@H]2[C@@H](O)[C@@H]1O ZINC000017147688 183157527 /nfs/dbraw/zinc/15/75/27/183157527.db2.gz PZFICWFDJJJRHG-DVKNGEFBSA-N 0 0 221.234 -2.301 1 0 BAAFRN O=c1ccn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]1 ZINC000017174166 183005146 /nfs/dbraw/zinc/00/51/46/183005146.db2.gz UIYWFOZZIZEEKJ-APTPUMFKSA-N 0 0 246.194 -1.875 1 0 BAAFRN NC(=O)c1ncn2c1NC[C@H]1O[C@@H]2[C@@H](O)[C@@H]1O ZINC000017188240 181313800 /nfs/dbraw/zinc/31/38/00/181313800.db2.gz OOELRVWZYQGNHL-FJFJXFQQSA-N 0 0 240.219 -1.973 1 0 BAAFRN Cc1nc(N)nn1[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O ZINC000017192793 188460410 /nfs/dbraw/zinc/46/04/10/188460410.db2.gz XTVAFVSOEHBQPC-MVIOUDGNSA-N 0 0 230.224 -2.220 1 0 BAAFRN Cc1nc(N)nn1[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O ZINC000017192795 187252240 /nfs/dbraw/zinc/25/22/40/187252240.db2.gz XTVAFVSOEHBQPC-JWXFUTCRSA-N 0 0 230.224 -2.220 1 0 BAAFRN O=c1cc(O)ccn1[C@H]1C=C(CO)[C@@H](O)[C@H]1O ZINC000017193706 182996013 /nfs/dbraw/zinc/99/60/13/182996013.db2.gz YLCXMFVBJWZLPP-GDPRMGEGSA-N 0 0 239.227 -1.251 1 0 BAAFRN NC(=O)c1coc([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)n1 ZINC000017210791 181311373 /nfs/dbraw/zinc/31/13/73/181311373.db2.gz YSRISZVOJDAOFB-MVIOUDGNSA-N 0 0 244.203 -2.073 1 0 BAAFRN NC(=O)c1coc([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)n1 ZINC000017210793 181311748 /nfs/dbraw/zinc/31/17/48/181311748.db2.gz YSRISZVOJDAOFB-JWXFUTCRSA-N 0 0 244.203 -2.073 1 0 BAAFRN Nc1ccn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)n1 ZINC000021992370 347599567 /nfs/dbraw/zinc/59/95/67/347599567.db2.gz NVZFZMCNALTPBY-APTPUMFKSA-N 0 0 245.210 -1.586 1 0 BAAFRN CC(=O)N1C(=S)NC(=O)[C@@H]1CCC(N)=O ZINC000025503215 187254635 /nfs/dbraw/zinc/25/46/35/187254635.db2.gz RPJJTJNMZLSPDP-YFKPBYRVSA-N 0 0 229.261 -1.116 1 0 BAAFRN CNC(=[NH2+])NCCC[C@@H]([NH3+])P(=O)([O-])[O-] ZINC000025964719 173210020 /nfs/dbraw/zinc/21/00/20/173210020.db2.gz SGRXBUFWCPMGAO-YFKPBYRVSA-N 0 0 224.201 -1.027 1 0 BAAFRN CNC(=[NH2+])NCCC[C@H]([NH3+])P(=O)([O-])[O-] ZINC000025964725 173209317 /nfs/dbraw/zinc/20/93/17/173209317.db2.gz SGRXBUFWCPMGAO-RXMQYKEDSA-N 0 0 224.201 -1.027 1 0 BAAFRN C[C@@H]1O[C@H](n2cnc(C(N)=O)n2)[C@@H](O)[C@H]1O ZINC000025979045 176485275 /nfs/dbraw/zinc/48/52/75/176485275.db2.gz FKUCXTGERSNJEM-RGDLXGNYSA-N 0 0 228.208 -1.984 1 0 BAAFRN Nc1ccn([C@@H]2CO[C@@H](CO)[C@@H](O)C2)c(=O)n1 ZINC000026159369 181761036 /nfs/dbraw/zinc/76/10/36/181761036.db2.gz NDVIZLWDQQFOBJ-FXQIFTODSA-N 0 0 241.247 -1.491 1 0 BAAFRN CCCn1nnc2c(C(N)=O)ncn2c1=O ZINC000026163561 169628335 /nfs/dbraw/zinc/62/83/35/169628335.db2.gz BCNUOTBWLFFYNN-UHFFFAOYSA-N 0 0 222.208 -1.205 1 0 BAAFRN OC[C@@H]1CCN2CC[C@@H](CO)NC2N1 ZINC000026171771 183125119 /nfs/dbraw/zinc/12/51/19/183125119.db2.gz KWWAURMWRWOXHS-YUMQZZPRSA-N 0 0 201.270 -1.720 1 0 BAAFRN O=C1NCCCN1[C@H]1OC[C@@H](O)[C@H](O)[C@@H]1O ZINC000026400785 182799232 /nfs/dbraw/zinc/79/92/32/182799232.db2.gz NVRYHNNOILWLET-KVPKETBZSA-N 0 0 232.236 -2.159 1 0 BAAFRN O=c1ccn([C@H]2C[C@H](O)[C@H](CO)S2)c(=O)[nH]1 ZINC000026401385 183005469 /nfs/dbraw/zinc/00/54/69/183005469.db2.gz DDRFKXKKBYNNSO-VMHSAVOQSA-N 0 0 244.272 -1.106 1 0 BAAFRN O=c1ccn([C@H]2C[C@H](O)CC[C@H]2O)c(=O)[nH]1 ZINC000026575431 183005187 /nfs/dbraw/zinc/00/51/87/183005187.db2.gz FDNMNNPHESPSEV-GJMOJQLCSA-N 0 0 226.232 -1.017 1 0 BAAFRN O=c1ccn([C@H]2C[C@@H](O)CC[C@H]2O)c(=O)[nH]1 ZINC000026575433 183005603 /nfs/dbraw/zinc/00/56/03/183005603.db2.gz FDNMNNPHESPSEV-BIIVOSGPSA-N 0 0 226.232 -1.017 1 0 BAAFRN O=c1ccn([C@H]2C[C@H](O)CC[C@@H]2O)c(=O)[nH]1 ZINC000026575435 183005959 /nfs/dbraw/zinc/00/59/59/183005959.db2.gz FDNMNNPHESPSEV-CSMHCCOUSA-N 0 0 226.232 -1.017 1 0 BAAFRN O=c1ccn([C@H]2C[C@@H](O)CC[C@@H]2O)c(=O)[nH]1 ZINC000026575437 183004699 /nfs/dbraw/zinc/00/46/99/183004699.db2.gz FDNMNNPHESPSEV-FXQIFTODSA-N 0 0 226.232 -1.017 1 0 BAAFRN O=c1ccn([C@@H]2CC[C@@H](O)C[C@@H]2O)c(=O)[nH]1 ZINC000026575439 183004330 /nfs/dbraw/zinc/00/43/30/183004330.db2.gz QCWRCSVWKQHAQW-PRJMDXOYSA-N 0 0 226.232 -1.017 1 0 BAAFRN O=c1ccn([C@@H]2CC[C@H](O)C[C@@H]2O)c(=O)[nH]1 ZINC000026575440 183003713 /nfs/dbraw/zinc/00/37/13/183003713.db2.gz QCWRCSVWKQHAQW-RNJXMRFFSA-N 0 0 226.232 -1.017 1 0 BAAFRN O=c1ccn([C@H]2CC[C@@H](O)C[C@@H]2O)c(=O)[nH]1 ZINC000026575441 183004987 /nfs/dbraw/zinc/00/49/87/183004987.db2.gz QCWRCSVWKQHAQW-CSMHCCOUSA-N 0 0 226.232 -1.017 1 0 BAAFRN O=c1ccn([C@H]2CC[C@H](O)C[C@@H]2O)c(=O)[nH]1 ZINC000026575443 183004796 /nfs/dbraw/zinc/00/47/96/183004796.db2.gz QCWRCSVWKQHAQW-FXQIFTODSA-N 0 0 226.232 -1.017 1 0 BAAFRN O=c1ncccn1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000026575954 183012156 /nfs/dbraw/zinc/01/21/56/183012156.db2.gz RPQZTTQVRYEKCR-XUTVFYLZSA-N 0 0 228.204 -2.145 1 0 BAAFRN O=c1ncccn1[C@@H]1C[C@@H](CO)[C@@H](O)[C@H]1O ZINC000026576425 183011992 /nfs/dbraw/zinc/01/19/92/183011992.db2.gz CPAMGUFEGWDLST-KDXUFGMBSA-N 0 0 226.232 -1.482 1 0 BAAFRN O=c1ncccn1[C@H]1C[C@@H](CO)[C@@H](O)[C@H]1O ZINC000026576426 183011791 /nfs/dbraw/zinc/01/17/91/183011791.db2.gz CPAMGUFEGWDLST-MAUMQABQSA-N 0 0 226.232 -1.482 1 0 BAAFRN O=c1ncccn1[C@H]1C[C@H](CO)[C@@H](O)[C@H]1O ZINC000026576427 183011845 /nfs/dbraw/zinc/01/18/45/183011845.db2.gz CPAMGUFEGWDLST-XAVMHZPKSA-N 0 0 226.232 -1.482 1 0 BAAFRN O=c1ccn(C[C@]2(CO)C[C@H]2CO)c(=O)[nH]1 ZINC000026716752 183003945 /nfs/dbraw/zinc/00/39/45/183003945.db2.gz GNBGMWWIIRFXFM-XVKPBYJWSA-N 0 0 226.232 -1.473 1 0 BAAFRN O=c1ccn(C[C@]2(CO)C[C@@H]2CO)c(=O)[nH]1 ZINC000026716757 183003724 /nfs/dbraw/zinc/00/37/24/183003724.db2.gz GNBGMWWIIRFXFM-XCBNKYQSSA-N 0 0 226.232 -1.473 1 0 BAAFRN O=c1ccn(C[C@@]2(CO)C[C@H]2CO)c(=O)[nH]1 ZINC000026716762 183003535 /nfs/dbraw/zinc/00/35/35/183003535.db2.gz GNBGMWWIIRFXFM-OIBJUYFYSA-N 0 0 226.232 -1.473 1 0 BAAFRN O=C1NC(=O)[C@@]2(N1)O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O ZINC000026718072 182793123 /nfs/dbraw/zinc/79/31/23/182793123.db2.gz QRXBDPYWCAAAAI-DXAHRANUSA-N 0 0 248.191 -4.004 1 0 BAAFRN NC(=O)[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000026718299 181273655 /nfs/dbraw/zinc/27/36/55/181273655.db2.gz UKWLGCFJAVEFPE-DSOBHZJASA-N 0 0 207.182 -3.686 1 0 BAAFRN NC(=O)[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000026720036 181284557 /nfs/dbraw/zinc/28/45/57/181284557.db2.gz UKWLGCFJAVEFPE-GNFDWLABSA-N 0 0 207.182 -3.686 1 0 BAAFRN NC(=O)[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000026720045 181284962 /nfs/dbraw/zinc/28/49/62/181284962.db2.gz UKWLGCFJAVEFPE-ZSNZIGRDSA-N 0 0 207.182 -3.686 1 0 BAAFRN NC(=O)[C@]1(O)O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000026731849 181286411 /nfs/dbraw/zinc/28/64/11/181286411.db2.gz DTZYCNDAJQDPQC-SDDMPLOYSA-N 0 0 223.181 -4.366 1 0 BAAFRN NC(=O)[C@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000026731852 181286028 /nfs/dbraw/zinc/28/60/28/181286028.db2.gz DTZYCNDAJQDPQC-RLZVPWTLSA-N 0 0 223.181 -4.366 1 0 BAAFRN NC(=O)[C@]1(O)O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000026731856 181286124 /nfs/dbraw/zinc/28/61/24/181286124.db2.gz DTZYCNDAJQDPQC-MCPXVRLYSA-N 0 0 223.181 -4.366 1 0 BAAFRN C=Cc1cn(COC(CO)CO)c(=O)[nH]c1=O ZINC000026736322 187255101 /nfs/dbraw/zinc/25/51/01/187255101.db2.gz YABLVCZQZKBEEI-UHFFFAOYSA-N 0 0 242.231 -1.493 1 0 BAAFRN CNC(=O)[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000026830254 173300044 /nfs/dbraw/zinc/30/00/44/173300044.db2.gz GLOZHHWMZYAHBQ-CXNFULCWSA-N 0 0 221.209 -3.425 1 0 BAAFRN CNC(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000026830258 173300144 /nfs/dbraw/zinc/30/01/44/173300144.db2.gz GLOZHHWMZYAHBQ-BNWJMWRWSA-N 0 0 221.209 -3.425 1 0 BAAFRN CNC(=O)[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000026830262 173300078 /nfs/dbraw/zinc/30/00/78/173300078.db2.gz GLOZHHWMZYAHBQ-NEVCITSRSA-N 0 0 221.209 -3.425 1 0 BAAFRN CNC(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000026830266 173300392 /nfs/dbraw/zinc/30/03/92/173300392.db2.gz GLOZHHWMZYAHBQ-IBISWUOJSA-N 0 0 221.209 -3.425 1 0 BAAFRN CNC(=O)[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000026834070 173308974 /nfs/dbraw/zinc/30/89/74/173308974.db2.gz GLOZHHWMZYAHBQ-XUVCUMPTSA-N 0 0 221.209 -3.425 1 0 BAAFRN CNC(=O)[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000026834073 173309011 /nfs/dbraw/zinc/30/90/11/173309011.db2.gz GLOZHHWMZYAHBQ-OVHBTUCOSA-N 0 0 221.209 -3.425 1 0 BAAFRN CNC(=O)[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000026834077 173308826 /nfs/dbraw/zinc/30/88/26/173308826.db2.gz GLOZHHWMZYAHBQ-ZYNSJIGGSA-N 0 0 221.209 -3.425 1 0 BAAFRN CNC(=O)[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000026834081 173308954 /nfs/dbraw/zinc/30/89/54/173308954.db2.gz GLOZHHWMZYAHBQ-UOYQFSTFSA-N 0 0 221.209 -3.425 1 0 BAAFRN NC(=O)[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000026840741 181284511 /nfs/dbraw/zinc/28/45/11/181284511.db2.gz UKWLGCFJAVEFPE-QYESYBIKSA-N 0 0 207.182 -3.686 1 0 in-vivo BAAFRN NC(=O)[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000026840745 181284531 /nfs/dbraw/zinc/28/45/31/181284531.db2.gz UKWLGCFJAVEFPE-RDQKPOQOSA-N 0 0 207.182 -3.686 1 0 BAAFRN O=C1NC(=O)[C@]2(C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)N1 ZINC000027107824 182794239 /nfs/dbraw/zinc/79/42/39/182794239.db2.gz QAHZIGHCEBUNGT-QMGFNSACSA-N 0 0 246.219 -3.341 1 0 BAAFRN O=c1ccn([C@H]2C[C@H](O)[C@@]3(O)C[C@@H]23)c(=O)[nH]1 ZINC000027194810 183005587 /nfs/dbraw/zinc/00/55/87/183005587.db2.gz ZAGMCWYAGPLITN-ZFVDQJKFSA-N 0 0 224.216 -1.407 1 0 BAAFRN Nc1ccn([C@H]2C[C@H](O)[C@@]3(O)C[C@@H]23)c(=O)n1 ZINC000027203178 181761874 /nfs/dbraw/zinc/76/18/74/181761874.db2.gz XACQYCDFOZGFDU-ZFVDQJKFSA-N 0 0 223.232 -1.118 1 0 BAAFRN C[C@@]1(CO)OC(=O)C[C@H]2[C@@H]1C[NH2+][C@@H]2C(=O)[O-] ZINC000027419096 176534675 /nfs/dbraw/zinc/53/46/75/176534675.db2.gz MYYNYTBEAXTWGY-NVGOVIIQSA-N 0 0 229.232 -1.027 1 0 BAAFRN O=c1ccn([C@H]2C[C@H](NO)[C@@H](CO)O2)c(=O)[nH]1 ZINC000027557681 183005798 /nfs/dbraw/zinc/00/57/98/183005798.db2.gz QXZIZKYHYOXXCF-SHYZEUOFSA-N 0 0 243.219 -1.836 1 0 BAAFRN CCOC(=O)[C@H](CO)NC(=O)[C@H]([NH3+])CC(=O)[O-] ZINC000027648442 170273462 /nfs/dbraw/zinc/27/34/62/170273462.db2.gz RLLMLNYDKLWJFL-RITPCOANSA-N 0 0 248.235 -2.171 1 0 BAAFRN CC(=O)OC[C@H](CO)NC(=O)[C@H]([NH3+])CC(=O)[O-] ZINC000027653912 188110200 /nfs/dbraw/zinc/11/02/00/188110200.db2.gz PHMKDXMOTNWMDM-NKWVEPMBSA-N 0 0 248.235 -2.171 1 0 BAAFRN NC(=O)c1ncn(CO[C@@H](CO)[C@@H](O)CF)n1 ZINC000027737679 181313636 /nfs/dbraw/zinc/31/36/36/181313636.db2.gz WJJNVRNCLLBYMR-WDSKDSINSA-N 0 0 248.214 -1.958 1 0 BAAFRN NC(=O)c1ncn(CO[C@H](CO)[C@@H](O)CF)n1 ZINC000027737686 181313527 /nfs/dbraw/zinc/31/35/27/181313527.db2.gz WJJNVRNCLLBYMR-NTSWFWBYSA-N 0 0 248.214 -1.958 1 0 BAAFRN NC(=O)c1ncn(CO[C@@H](CO)[C@H](O)CF)n1 ZINC000027737692 181313920 /nfs/dbraw/zinc/31/39/20/181313920.db2.gz WJJNVRNCLLBYMR-RITPCOANSA-N 0 0 248.214 -1.958 1 0 BAAFRN NC(=O)c1ncn(CO[C@H](CO)[C@H](O)CF)n1 ZINC000027737700 181314370 /nfs/dbraw/zinc/31/43/70/181314370.db2.gz WJJNVRNCLLBYMR-PHDIDXHHSA-N 0 0 248.214 -1.958 1 0 BAAFRN O=c1ccn(CO[C@H](CO)[C@@H](O)CF)c(=O)[nH]1 ZINC000027738102 183004069 /nfs/dbraw/zinc/00/40/69/183004069.db2.gz BHKXUFLZFNSUBI-NKWVEPMBSA-N 0 0 248.210 -1.798 1 0 BAAFRN O=c1ccn(CO[C@@H](CO)[C@@H](O)CF)c(=O)[nH]1 ZINC000027738108 183003751 /nfs/dbraw/zinc/00/37/51/183003751.db2.gz BHKXUFLZFNSUBI-BQBZGAKWSA-N 0 0 248.210 -1.798 1 0 BAAFRN O=c1ccn(CO[C@H](CO)[C@H](O)CF)c(=O)[nH]1 ZINC000027738114 183004052 /nfs/dbraw/zinc/00/40/52/183004052.db2.gz BHKXUFLZFNSUBI-RNFRBKRXSA-N 0 0 248.210 -1.798 1 0 BAAFRN O=c1ccn(CO[C@@H](CO)[C@H](O)CF)c(=O)[nH]1 ZINC000027738121 183003959 /nfs/dbraw/zinc/00/39/59/183003959.db2.gz BHKXUFLZFNSUBI-RQJHMYQMSA-N 0 0 248.210 -1.798 1 0 BAAFRN COc1cnn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)c1 ZINC000027898728 175387112 /nfs/dbraw/zinc/38/71/12/175387112.db2.gz WXPHBAHFWSKYIE-QXFUBDJGSA-N 0 0 242.231 -1.107 1 0 BAAFRN O=c1ccn([C@@H]2CO[C@@H](CO)[C@@H](O)C2)c(=O)[nH]1 ZINC000027899595 183003835 /nfs/dbraw/zinc/00/38/35/183003835.db2.gz FNOHGPONKYJBAF-FXQIFTODSA-N 0 0 242.231 -1.780 1 0 BAAFRN O=c1ccn([C@@H]2CO[C@H](CO)[C@@H](O)C2)c(=O)[nH]1 ZINC000027899598 183004142 /nfs/dbraw/zinc/00/41/42/183004142.db2.gz FNOHGPONKYJBAF-BIIVOSGPSA-N 0 0 242.231 -1.780 1 0 BAAFRN O=c1ccn([C@H]2CO[C@@H](CO)[C@@H](O)C2)c(=O)[nH]1 ZINC000027899600 183005497 /nfs/dbraw/zinc/00/54/97/183005497.db2.gz FNOHGPONKYJBAF-CSMHCCOUSA-N 0 0 242.231 -1.780 1 0 BAAFRN O=c1ccn([C@H]2CO[C@H](CO)[C@@H](O)C2)c(=O)[nH]1 ZINC000027899602 183005840 /nfs/dbraw/zinc/00/58/40/183005840.db2.gz FNOHGPONKYJBAF-GJMOJQLCSA-N 0 0 242.231 -1.780 1 0 BAAFRN CCOC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CC(=O)[O-] ZINC000028002312 170273053 /nfs/dbraw/zinc/27/30/53/170273053.db2.gz RLLMLNYDKLWJFL-WDSKDSINSA-N 0 0 248.235 -2.171 1 0 BAAFRN N=C1NCNc2c1ncn2C[C@@H](O)CO ZINC000028005956 181339564 /nfs/dbraw/zinc/33/95/64/181339564.db2.gz BTQDXQBBHKSYBZ-RXMQYKEDSA-N 0 0 211.225 -1.675 1 0 BAAFRN N=C1NCNc2c1ncn2C[C@H](O)CO ZINC000028005958 181339445 /nfs/dbraw/zinc/33/94/45/181339445.db2.gz BTQDXQBBHKSYBZ-YFKPBYRVSA-N 0 0 211.225 -1.675 1 0 BAAFRN CC(=O)NC[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028127293 188283833 /nfs/dbraw/zinc/28/38/33/188283833.db2.gz QTXJBHLJGBVVJA-ABXGFROZSA-N 0 0 235.236 -3.035 1 0 BAAFRN CC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028127297 188465273 /nfs/dbraw/zinc/46/52/73/188465273.db2.gz QTXJBHLJGBVVJA-WUNNTHRKSA-N 0 0 235.236 -3.035 1 0 BAAFRN CC(=O)NC[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028127304 187255805 /nfs/dbraw/zinc/25/58/05/187255805.db2.gz QTXJBHLJGBVVJA-OKNNCHMLSA-N 0 0 235.236 -3.035 1 0 BAAFRN Nc1nc2c(ncn2COCCO)c(=O)[nH]1 ZINC000028224737 181338254 /nfs/dbraw/zinc/33/82/54/181338254.db2.gz SKQHZVDYOPPGIV-RXMQYKEDSA-N 0 0 225.208 -2.081 1 0 BAAFRN Nc1nc2c(ncn2COCCO)c(=O)[nH]1 ZINC000028224741 181337576 /nfs/dbraw/zinc/33/75/76/181337576.db2.gz SKQHZVDYOPPGIV-YFKPBYRVSA-N 0 0 225.208 -2.081 1 0 BAAFRN Nc1ccn([C@@H]2[C@H](F)[C@@H](CO)[C@@H]2CO)c(=O)n1 ZINC000028227531 181762181 /nfs/dbraw/zinc/76/21/81/181762181.db2.gz VIAQJAQCFSZFKE-ITFKJWCVSA-N 0 0 243.238 -1.065 1 0 BAAFRN CC(COS(N)(=O)=O)COS(N)(=O)=O ZINC000028336238 188110381 /nfs/dbraw/zinc/11/03/81/188110381.db2.gz IUDLFTSIYDSEAU-UHFFFAOYSA-N 0 0 248.282 -1.937 1 0 BAAFRN CCC[N@@H+]1C[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1CO ZINC000028397368 169210429 /nfs/dbraw/zinc/21/04/29/169210429.db2.gz DUKKBXHYYSHSAI-XSPKLOCKSA-N 0 0 205.254 -1.844 1 0 BAAFRN NC(=O)c1cn([C@@H]2C=C(CO)[C@@H](O)[C@H]2O)cn1 ZINC000028568036 181308420 /nfs/dbraw/zinc/30/84/20/181308420.db2.gz VALRMFJWTJYQMZ-HLTSFMKQSA-N 0 0 239.231 -1.823 1 0 BAAFRN NC(=O)c1cn([C@@H]2C=C(CO)[C@@H](O)[C@H]2O)nn1 ZINC000028568037 181308866 /nfs/dbraw/zinc/30/88/66/181308866.db2.gz MHXCOGJMZNSJBR-PRJMDXOYSA-N 0 0 240.219 -2.428 1 0 BAAFRN NC(=O)c1ncn([C@@H]2C=C(CO)[C@@H](O)[C@H]2O)n1 ZINC000028569472 181313602 /nfs/dbraw/zinc/31/36/02/181313602.db2.gz SDSBENOAFNBOKL-QYNIQEEDSA-N 0 0 240.219 -2.428 1 0 BAAFRN O=c1ccn([C@H]2S[C@@H](CO)[C@@H]2CO)c(=O)[nH]1 ZINC000028569638 183005952 /nfs/dbraw/zinc/00/59/52/183005952.db2.gz ATLLJJAWPPJCMR-HAFWLYHUSA-N 0 0 244.272 -1.249 1 0 BAAFRN O=c1ccn([C@@H]2S[C@H](CO)[C@H]2CO)c(=O)[nH]1 ZINC000028570360 183004800 /nfs/dbraw/zinc/00/48/00/183004800.db2.gz ATLLJJAWPPJCMR-ATRFCDNQSA-N 0 0 244.272 -1.249 1 0 BAAFRN O=S1(=O)C[C@@H]2O[C@H]1[C@@H](O)[C@H](O)[C@@H]2O ZINC000028654088 182914265 /nfs/dbraw/zinc/91/42/65/182914265.db2.gz AXBXANAUPDLUBU-SXUWKVJYSA-N 0 0 210.207 -2.778 1 0 BAAFRN Nc1ccn([C@@H]2S[C@@H](O)[C@@H](O)[C@@H]2O)c(=O)n1 ZINC000028763323 181761065 /nfs/dbraw/zinc/76/10/65/181761065.db2.gz LIZHPWUBMJLRON-VWDOSNQTSA-N 0 0 245.260 -1.889 1 0 BAAFRN Nc1ccn([C@H]2S[C@H](O)[C@@H](O)[C@@H]2O)c(=O)n1 ZINC000028763329 181761488 /nfs/dbraw/zinc/76/14/88/181761488.db2.gz LIZHPWUBMJLRON-AXMZGBSTSA-N 0 0 245.260 -1.889 1 0 BAAFRN O=Cc1cccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000028823962 182873591 /nfs/dbraw/zinc/87/35/91/182873591.db2.gz CVOJMINJLYAYAI-ZYUZMQFOSA-N 0 0 227.216 -1.088 1 0 BAAFRN O=S1(=O)NC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)N21 ZINC000029042142 182915842 /nfs/dbraw/zinc/91/58/42/182915842.db2.gz POMZIHCIGJAORG-VFUOTHLCSA-N 0 0 240.237 -4.080 1 0 BAAFRN O=S1(=O)NC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)N21 ZINC000029042144 182916063 /nfs/dbraw/zinc/91/60/63/182916063.db2.gz POMZIHCIGJAORG-DVKNGEFBSA-N 0 0 240.237 -4.080 1 0 BAAFRN O[C@@H]1[C@H]2CNC(=S)N2[C@H](O)[C@H](O)[C@H]1O ZINC000029042183 183213264 /nfs/dbraw/zinc/21/32/64/183213264.db2.gz YBTBJPNLTSLWBT-VFUOTHLCSA-N 0 0 220.250 -3.040 1 0 BAAFRN O[C@@H]1[C@H]2COC(=S)N2[C@H](O)[C@H](O)[C@H]1O ZINC000029042186 183213246 /nfs/dbraw/zinc/21/32/46/183213246.db2.gz SNYJQMJAGFMPAI-VFUOTHLCSA-N 0 0 221.234 -2.613 1 0 BAAFRN CC(=O)NCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1C ZINC000029132562 188283843 /nfs/dbraw/zinc/28/38/43/188283843.db2.gz XSTCOQQAVYQKBC-XCWAXFADSA-N 0 0 232.280 -2.091 1 0 BAAFRN O=C(NC1CC1)[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000029234316 182098597 /nfs/dbraw/zinc/09/85/97/182098597.db2.gz ZFCPMBQNQOPXLN-QKAWAISNSA-N 0 0 247.247 -2.893 1 0 BAAFRN O=C(NC1CC1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000029234323 182098912 /nfs/dbraw/zinc/09/89/12/182098912.db2.gz ZFCPMBQNQOPXLN-XGQMLPDNSA-N 0 0 247.247 -2.893 1 0 BAAFRN O=C(NC1CC1)[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000029234329 182098496 /nfs/dbraw/zinc/09/84/96/182098496.db2.gz ZFCPMBQNQOPXLN-BGKGJTHRSA-N 0 0 247.247 -2.893 1 0 BAAFRN O=C(NC1CC1)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000029234335 182098180 /nfs/dbraw/zinc/09/81/80/182098180.db2.gz ZFCPMBQNQOPXLN-DFTQBPQZSA-N 0 0 247.247 -2.893 1 0 BAAFRN Cc1cn([C@@H]2CC[C@H](CO)O2)c(=O)n(N)c1=O ZINC000029247382 179560057 /nfs/dbraw/zinc/56/00/57/179560057.db2.gz IDKFZQUCVUTHLO-SFYZADRCSA-N 0 0 241.247 -1.298 1 0 BAAFRN Cc1cn([C@H]2CC[C@H](CO)O2)c(=O)n(N)c1=O ZINC000029247389 179560385 /nfs/dbraw/zinc/56/03/85/179560385.db2.gz IDKFZQUCVUTHLO-HTQZYQBOSA-N 0 0 241.247 -1.298 1 0 BAAFRN Cc1cn([C@@H]2C=C[C@@H](CO)O2)c(=O)n(N)c1=O ZINC000029249186 179560173 /nfs/dbraw/zinc/56/01/73/179560173.db2.gz BJCXWTIHTAJWGI-YUMQZZPRSA-N 0 0 239.231 -1.522 1 0 BAAFRN CCOC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O ZINC000029315965 170457616 /nfs/dbraw/zinc/45/76/16/170457616.db2.gz XRXUJFDSCATVJW-OOJXKGFFSA-N 0 0 208.210 -2.176 1 0 BAAFRN NC(=O)Cn1nnc2c(C(N)=O)cccc2c1=O ZINC000029318897 181249111 /nfs/dbraw/zinc/24/91/11/181249111.db2.gz AFILZTHUOPLZOF-UHFFFAOYSA-N 0 0 247.214 -1.624 1 0 BAAFRN NC(=O)C[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000029330819 181243027 /nfs/dbraw/zinc/24/30/27/181243027.db2.gz LIAOMNGNFIFMCN-HLGMCDBXSA-N 0 0 221.209 -3.296 1 0 BAAFRN NC(=O)C[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000029330824 181246267 /nfs/dbraw/zinc/24/62/67/181246267.db2.gz LIAOMNGNFIFMCN-REZBTTBJSA-N 0 0 221.209 -3.296 1 0 BAAFRN NC(=O)C[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000029330829 181242988 /nfs/dbraw/zinc/24/29/88/181242988.db2.gz LIAOMNGNFIFMCN-OCGPHCGFSA-N 0 0 221.209 -3.296 1 0 BAAFRN NC(=O)C[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000029330833 181246594 /nfs/dbraw/zinc/24/65/94/181246594.db2.gz LIAOMNGNFIFMCN-OGSRJGSJSA-N 0 0 221.209 -3.296 1 0 BAAFRN [NH3+]CCCS(=O)(=O)N(O)CC(=O)[O-] ZINC000029462950 181384946 /nfs/dbraw/zinc/38/49/46/181384946.db2.gz FJEOWEMJJNZZRR-UHFFFAOYSA-N 0 0 212.227 -1.559 1 0 BAAFRN CCc1cn([C@@H]2CO[C@@H](CO)O2)c(=O)[nH]c1=O ZINC000029467502 171907753 /nfs/dbraw/zinc/90/77/53/171907753.db2.gz MQIOVDMRXPEOOA-JGVFFNPUSA-N 0 0 242.231 -1.037 1 0 BAAFRN Nc1nc2c(ncn2[C@H]2C=C[C@H](CO)O2)c(=O)[nH]1 ZINC000029478752 181338210 /nfs/dbraw/zinc/33/82/10/181338210.db2.gz VMFYYVYXGAIDNC-FSDSQADBSA-N 0 0 249.230 -1.774 1 0 BAAFRN Nc1nc2c(ncn2[C@H]2C=C[C@H](CO)O2)c(=O)[nH]1 ZINC000029478756 181338496 /nfs/dbraw/zinc/33/84/96/181338496.db2.gz VMFYYVYXGAIDNC-QYNIQEEDSA-N 0 0 249.230 -1.774 1 0 BAAFRN Nc1nc2c(ncn2[C@@H]2C=C[C@H](CO)O2)c(=O)[nH]1 ZINC000029478759 181338297 /nfs/dbraw/zinc/33/82/97/181338297.db2.gz VMFYYVYXGAIDNC-DSYKOEDSSA-N 0 0 249.230 -1.774 1 0 BAAFRN Nc1nc2c(ncn2[C@@H]2C=C[C@H](CO)O2)c(=O)[nH]1 ZINC000029478763 181338221 /nfs/dbraw/zinc/33/82/21/181338221.db2.gz VMFYYVYXGAIDNC-VQVTYTSYSA-N 0 0 249.230 -1.774 1 0 BAAFRN O=c1ccn([C@@H]2C[C@@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]1 ZINC000029485450 183004910 /nfs/dbraw/zinc/00/49/10/183004910.db2.gz JIFNSIBMNUNTSK-HIORRCEOSA-N 0 0 244.222 -1.211 1 0 BAAFRN O=c1ccn([C@H]2C[C@@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]1 ZINC000029485453 183005771 /nfs/dbraw/zinc/00/57/71/183005771.db2.gz JIFNSIBMNUNTSK-HMJBSVBGSA-N 0 0 244.222 -1.211 1 0 BAAFRN O=c1ccn([C@H]2C[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]1 ZINC000029485455 183004957 /nfs/dbraw/zinc/00/49/57/183004957.db2.gz JIFNSIBMNUNTSK-HSLWUYEYSA-N 0 0 244.222 -1.211 1 0 BAAFRN Cc1cn(/C=C/[C@@H](O)[C@H](O)CO)c(=O)[nH]c1=O ZINC000029486336 179557386 /nfs/dbraw/zinc/55/73/86/179557386.db2.gz UVYVDIMWTLSDFQ-YEMZYZDBSA-N 0 0 242.231 -1.970 1 0 BAAFRN O=c1ccn([C@@H]2C[C@H](O)[C@@H](CO)[C@H]2F)c(=O)[nH]1 ZINC000029549585 183005784 /nfs/dbraw/zinc/00/57/84/183005784.db2.gz IQKMEEPQIAMEIR-JAGXHNFQSA-N 0 0 244.222 -1.211 1 0 BAAFRN O=c1ccn([C@@H]2C[C@H](O)[C@H](CO)[C@H]2F)c(=O)[nH]1 ZINC000029549589 183005113 /nfs/dbraw/zinc/00/51/13/183005113.db2.gz IQKMEEPQIAMEIR-VOQBNFLRSA-N 0 0 244.222 -1.211 1 0 BAAFRN O=c1ccn([C@@H]2C[C@@H](O)[C@@H](CO)[C@H]2F)c(=O)[nH]1 ZINC000029549593 183005267 /nfs/dbraw/zinc/00/52/67/183005267.db2.gz IQKMEEPQIAMEIR-JXOAFFINSA-N 0 0 244.222 -1.211 1 0 BAAFRN O=c1ccn([C@@H]2C[C@@H](O)[C@H](CO)[C@H]2F)c(=O)[nH]1 ZINC000029549596 183005570 /nfs/dbraw/zinc/00/55/70/183005570.db2.gz IQKMEEPQIAMEIR-YYWONIAYSA-N 0 0 244.222 -1.211 1 0 BAAFRN CC[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000031169319 290750434 /nfs/dbraw/zinc/75/04/34/290750434.db2.gz SPMHDJVTXLHOTJ-DAORTFEHSA-N 0 0 236.264 -1.399 1 0 biogenic,in-vitro BAAFRN NC1=NC(=O)N([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)CN1 ZINC000031749292 181207567 /nfs/dbraw/zinc/20/75/67/181207567.db2.gz LJIRBXZDQGQUOO-ZXXMMSQZSA-N 0 0 246.223 -3.068 1 0 BAAFRN Cc1nc(N)nn1[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O ZINC000031821235 187765692 /nfs/dbraw/zinc/76/56/92/187765692.db2.gz XTVAFVSOEHBQPC-VZFHVOOUSA-N 0 0 230.224 -2.220 1 0 BAAFRN OC[C@H]1O[C@@H](n2cnnn2)[C@H](O)[C@@H]1O ZINC000032092101 183158203 /nfs/dbraw/zinc/15/82/03/183158203.db2.gz YLTNTJMJKHROKL-KVTDHHQDSA-N 0 0 202.170 -2.715 1 0 BAAFRN NC(=O)c1nnnn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000032092103 181314341 /nfs/dbraw/zinc/31/43/41/181314341.db2.gz UAPTWLHZUPXFRE-WVQVIYPNSA-N 0 0 245.195 -3.617 1 0 BAAFRN O=C1NCC=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000033821270 182796688 /nfs/dbraw/zinc/79/66/88/182796688.db2.gz NVRAAJMSMZQKRW-WCTZXXKLSA-N 0 0 230.220 -2.036 1 0 in-vitro BAAFRN O[C@@H]1[C@@H](O)[C@@H]2CCO[C@@H]3OC[C@@]1(O)[C@@H]32 ZINC000033833500 183249300 /nfs/dbraw/zinc/24/93/00/183249300.db2.gz QMQZZRSFTSGWJA-FJYMVOSHSA-N 0 0 202.206 -1.538 1 0 biogenic,in-vitro BAAFRN O=C1C[C@@H]2[C@@H](O)C=C(CO)[C@]2(CO)O1 ZINC000033833505 560087902 /nfs/dbraw/zinc/08/79/02/560087902.db2.gz GXMPAYJMNREZKW-FJXKBIBVSA-N 0 0 200.190 -1.426 1 0 biogenic,in-vitro BAAFRN C[C@@H](O)[C@@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000033949586 574414141 /nfs/dbraw/zinc/41/41/41/574414141.db2.gz QOLYAJSZHIJCTO-DSYKOEDSSA-N 0 0 216.237 -1.230 1 0 endogenous,in-vitro BAAFRN NC(=O)c1cnc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[nH]1 ZINC000034218489 181287537 /nfs/dbraw/zinc/28/75/37/181287537.db2.gz ANFFQBLIBYTTIG-DBRKOABJSA-N 0 0 243.219 -2.337 1 0 BAAFRN C[C@@H](O)[C@@H]([NH3+])C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000034334767 571751832 /nfs/dbraw/zinc/75/18/32/571751832.db2.gz QOLYAJSZHIJCTO-FSDSQADBSA-N 0 0 216.237 -1.230 1 0 endogenous,in-man BAAFRN CC(C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000034548552 290750026 /nfs/dbraw/zinc/75/00/26/290750026.db2.gz MJQQYLKJAGVSNG-HOTMZDKISA-N 0 0 236.264 -1.541 1 0 biogenic,in-vitro BAAFRN CO[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@H]1OC ZINC000034583535 290750416 /nfs/dbraw/zinc/75/04/16/290750416.db2.gz SQYIWHJCOMWKNU-HEIBUPTGSA-N 0 0 208.210 -1.913 1 0 biogenic,in-vitro BAAFRN O=C1O[C@H]2CC(CO)=C(CO)[C@H]2[C@@H]1CO ZINC000034590729 290751389 /nfs/dbraw/zinc/75/13/89/290751389.db2.gz ZUCWSCWGSFAZJC-CIUDSAMLSA-N 0 0 214.217 -1.179 1 0 biogenic,in-vitro BAAFRN OC[C@H]1O[C@@H](n2ccnn2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000034960743 183157522 /nfs/dbraw/zinc/15/75/22/183157522.db2.gz KSCJUOAWXPNFKK-JAJWTYFOSA-N 0 0 231.208 -2.750 1 0 BAAFRN Cc1cc(=O)[nH]c(=O)n1COC(CO)CO ZINC000035011644 187257822 /nfs/dbraw/zinc/25/78/22/187257822.db2.gz CSWFOWFOIGXGMQ-UHFFFAOYSA-N 0 0 230.220 -1.828 1 0 BAAFRN Cc1nc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)no1 ZINC000035063735 180046208 /nfs/dbraw/zinc/04/62/08/180046208.db2.gz OIORIUQDXWEPJW-JAJWTYFOSA-N 0 0 246.219 -2.107 1 0 BAAFRN CC(=O)[C@@H](O)[C@@H]1CNc2[nH]c(N)nc(=O)c2N1 ZINC000036478809 571753470 /nfs/dbraw/zinc/75/34/70/571753470.db2.gz PSNIIJBQEZDDMR-UJURSFKZSA-N 0 0 239.235 -1.492 1 0 endogenous,in-man BAAFRN CNC(=O)CNC(=O)c1[nH]ccc(=O)c1O ZINC000036519303 173276616 /nfs/dbraw/zinc/27/66/16/173276616.db2.gz YPTYPANVTKXMLG-UHFFFAOYSA-N 0 0 225.204 -1.444 1 0 BAAFRN CNC(=O)[C@H](C)NC(=O)c1[nH]ccc(=O)c1O ZINC000036519308 173302309 /nfs/dbraw/zinc/30/23/09/173302309.db2.gz USTRNFBLXNOBIX-YFKPBYRVSA-N 0 0 239.231 -1.055 1 0 BAAFRN COC(OC)[C@H](O)[C@H]1OC[C@@H](O)[C@@H]1O ZINC000038321780 290750461 /nfs/dbraw/zinc/75/04/61/290750461.db2.gz NEVJSDCAIXBUDB-UCROKIRRSA-N 0 0 208.210 -1.913 1 0 biogenic,in-vitro BAAFRN NC(=O)c1ccn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1 ZINC000038351572 181307873 /nfs/dbraw/zinc/30/78/73/181307873.db2.gz PUCDGVFPJGITTQ-DQUBFYRCSA-N 0 0 242.231 -1.802 1 0 BAAFRN NC(=O)c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1 ZINC000038351573 181307596 /nfs/dbraw/zinc/30/75/96/181307596.db2.gz PUCDGVFPJGITTQ-FDDDBJFASA-N 0 0 242.231 -1.802 1 0 BAAFRN OC[C@H]1O[C@@H](N2CN=NC2=S)[C@H](O)[C@@H]1O ZINC000038998166 183158037 /nfs/dbraw/zinc/15/80/37/183158037.db2.gz ZCYBZRLOSDDDOT-KVTDHHQDSA-N 0 0 233.249 -1.822 1 0 BAAFRN O=c1ccn2c(n1)OC[C@H]1O[C@@H]2[C@H](O)[C@@H]1O ZINC000039119964 183005064 /nfs/dbraw/zinc/00/50/64/183005064.db2.gz MKCYQFMOYLEXRF-XVFCMESISA-N 0 0 226.188 -1.745 1 0 BAAFRN O=C1NC(=S)N[C@@]12O[C@H](CO)[C@@H](O)[C@H]2O ZINC000039170673 187263763 /nfs/dbraw/zinc/26/37/63/187263763.db2.gz SZGKBFNECPDCCH-GTBMBKLPSA-N 0 0 234.233 -3.200 1 0 BAAFRN O=c1ccn(CC[C@H](O)CO)c(=O)[nH]1 ZINC000039236119 183003308 /nfs/dbraw/zinc/00/33/08/183003308.db2.gz WVNYXAINSSDIAD-LURJTMIESA-N 0 0 200.194 -1.720 1 0 BAAFRN NS(=O)(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000039290225 181528181 /nfs/dbraw/zinc/52/81/81/181528181.db2.gz OQMMAWGZUDHRTA-PHYPRBDBSA-N 0 0 243.237 -3.925 1 0 in-vitro BAAFRN C[C@@H](O)[C@H](NC(=O)[C@H]([NH3+])[C@H](C)O)C(=O)[O-] ZINC000039626638 571754659 /nfs/dbraw/zinc/75/46/59/571754659.db2.gz DSGIVWSDDRDJIO-KCDKBNATSA-N 0 0 220.225 -2.355 1 0 endogenous,in-man BAAFRN C[C@@H](O)[C@@H]([NH3+])C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000039626640 571755018 /nfs/dbraw/zinc/75/50/18/571755018.db2.gz DSGIVWSDDRDJIO-KAZBKCHUSA-N 0 0 220.225 -2.355 1 0 endogenous,in-man BAAFRN O[C@@H]1CO[C@H](OC2=CC=CCO2)[C@H](O)[C@H]1O ZINC000040380554 183249445 /nfs/dbraw/zinc/24/94/45/183249445.db2.gz PTAMBTJOVBLRGA-XCWAXFADSA-N 0 0 230.216 -1.130 1 0 BAAFRN O=c1nc(NO)ccn1[C@@H]1C[C@@H](O)[C@H](CO)O1 ZINC000040409327 183009210 /nfs/dbraw/zinc/00/92/10/183009210.db2.gz GBQJWVYHPHFGFH-CHKWXVPMSA-N 0 0 243.219 -1.315 1 0 BAAFRN CCO[C@H]1[C@H](OC)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O ZINC000040424326 170495990 /nfs/dbraw/zinc/49/59/90/170495990.db2.gz NFEITHHKEBCQJI-YMJWHCTPSA-N 0 0 222.237 -2.136 1 0 BAAFRN C[C@@H](O)[C@H](NC(=O)[C@@H]([NH3+])CCC(N)=O)C(=O)[O-] ZINC000040439677 571762047 /nfs/dbraw/zinc/76/20/47/571762047.db2.gz HHSJMSCOLJVTCX-ZDLURKLDSA-N 0 0 247.251 -2.471 1 0 endogenous,in-vitro BAAFRN O=c1ccn([C@@H]2C[C@H](O)CC[C@@H]2O)c(=O)[nH]1 ZINC000040457087 183004814 /nfs/dbraw/zinc/00/48/14/183004814.db2.gz FDNMNNPHESPSEV-PRJMDXOYSA-N 0 0 226.232 -1.017 1 0 BAAFRN O=c1ccn([C@@H]2C[C@@H](O)CC[C@@H]2O)c(=O)[nH]1 ZINC000040457088 183005243 /nfs/dbraw/zinc/00/52/43/183005243.db2.gz FDNMNNPHESPSEV-RNJXMRFFSA-N 0 0 226.232 -1.017 1 0 BAAFRN NC(=O)c1cn(-c2nnc(C(N)=O)[nH]2)nn1 ZINC000040565172 181308891 /nfs/dbraw/zinc/30/88/91/181308891.db2.gz PJEWHPKMYPBKDM-UHFFFAOYSA-N 0 0 222.168 -2.417 1 0 BAAFRN O=C(NC1CC1)[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000040641591 182098609 /nfs/dbraw/zinc/09/86/09/182098609.db2.gz ZFCPMBQNQOPXLN-ABRLLLAPSA-N 0 0 247.247 -2.893 1 0 BAAFRN O=C(NC1CC1)[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000040641593 182098672 /nfs/dbraw/zinc/09/86/72/182098672.db2.gz ZFCPMBQNQOPXLN-JTPBWFLFSA-N 0 0 247.247 -2.893 1 0 BAAFRN CCCOC[C@@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O ZINC000040651368 169310308 /nfs/dbraw/zinc/31/03/08/169310308.db2.gz USEIGMMMAXXTNR-RYPBNFRJSA-N 0 0 222.237 -1.786 1 0 BAAFRN CCOC[C@@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O ZINC000040670742 170444100 /nfs/dbraw/zinc/44/41/00/170444100.db2.gz ZAAXPJUGNJCUHG-VGRMVHKJSA-N 0 0 208.210 -2.176 1 0 BAAFRN O[C@@H]1CO[C@@H](ON2CCCCC2)[C@H](O)[C@H]1O ZINC000040836003 183249618 /nfs/dbraw/zinc/24/96/18/183249618.db2.gz UQRXKDWJUKHUQK-RGOKHQFPSA-N 0 0 233.264 -1.157 1 0 BAAFRN CC(=O)C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000040836284 188118596 /nfs/dbraw/zinc/11/85/96/188118596.db2.gz XMNOVTHWCLGVID-QKAWAISNSA-N 0 0 220.221 -2.192 1 0 BAAFRN Nc1nc2c(ncn2[C@H]2C=C[C@@H](CO)O2)c(=O)[nH]1 ZINC000040843854 181337892 /nfs/dbraw/zinc/33/78/92/181337892.db2.gz VMFYYVYXGAIDNC-RRKCRQDMSA-N 0 0 249.230 -1.774 1 0 BAAFRN Nc1nc2c(ncn2[C@@H]2C=C[C@@H](CO)O2)c(=O)[nH]1 ZINC000040843857 181338199 /nfs/dbraw/zinc/33/81/99/181338199.db2.gz VMFYYVYXGAIDNC-LYFYHCNISA-N 0 0 249.230 -1.774 1 0 BAAFRN CO[C@H]1[C@H](OC(C)=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O ZINC000040977584 174782018 /nfs/dbraw/zinc/78/20/18/174782018.db2.gz FGTZJZVVBHZFBG-YMJWHCTPSA-N 0 0 236.220 -2.610 1 0 BAAFRN CC(=O)c1nc([C@@H](O)[C@H](O)[C@H](O)CO)cn1C ZINC000042923274 188121854 /nfs/dbraw/zinc/12/18/54/188121854.db2.gz UXVOVMZBOHGDDV-IWSPIJDZSA-N 0 0 244.247 -1.630 1 0 BAAFRN O=[N+]([O-])O[C@@H]1CC[C@@H](O[N+](=O)[O-])[C@@H](O)[C@@H]1O ZINC000043024151 182919710 /nfs/dbraw/zinc/91/97/10/182919710.db2.gz UUWYEFLMUYTPBD-KVTDHHQDSA-N 0 0 238.152 -1.344 1 0 BAAFRN NS(=O)(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000045254748 181528831 /nfs/dbraw/zinc/52/88/31/181528831.db2.gz OQMMAWGZUDHRTA-DVKNGEFBSA-N 0 0 243.237 -3.925 1 0 BAAFRN OCCN1C[C@@H](F)[C@@H](O)[C@H](O)[C@H]1CO ZINC000045285501 183076677 /nfs/dbraw/zinc/07/66/77/183076677.db2.gz OFUJFVFATCHVLE-WCTZXXKLSA-N 0 0 209.217 -2.285 1 0 BAAFRN CO[C@H]1O[C@H](CO)[C@@H](O)[C@]2(O)[C@H]1OC[C@@H]2O ZINC000045315623 174906584 /nfs/dbraw/zinc/90/65/84/174906584.db2.gz LURBBHKTSFZQFN-AXKQONKPSA-N 0 0 236.220 -2.798 1 0 BAAFRN CN(O)c1nc(=NN)nc(N2CCOCC2)[nH]1 ZINC000045393797 536487610 /nfs/dbraw/zinc/48/76/10/536487610.db2.gz LWEVKSBVTOUSCD-UHFFFAOYSA-N 0 0 241.255 -1.181 1 0 BAAFRN CCCCN1C[C@@H](O)[C@@H](O)[C@H](O)C1=O ZINC000045506193 168836419 /nfs/dbraw/zinc/83/64/19/168836419.db2.gz ARXCYPVZALWGFA-PRJMDXOYSA-N 0 0 203.238 -1.289 1 0 BAAFRN CCCOCCN1C[C@@H](O)[C@@H](O)[C@H](O)C1=O ZINC000045506599 169308463 /nfs/dbraw/zinc/30/84/63/169308463.db2.gz LHFCYNOLAKSFMB-HLTSFMKQSA-N 0 0 233.264 -1.662 1 0 BAAFRN O=C1CCN([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1 ZINC000048998209 182743197 /nfs/dbraw/zinc/74/31/97/182743197.db2.gz ZPTBLXKRQACLCR-JBBNEOJLSA-N 0 0 246.219 -2.633 1 0 BAAFRN O=c1[n-][nH]c(=S)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000048999828 188297459 /nfs/dbraw/zinc/29/74/59/188297459.db2.gz ZARHFEAWTPQLDU-TXICZTDVSA-N 0 0 249.248 -2.155 1 0 BAAFRN O=c1[n-][nH]c(=S)n1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000048999830 188297288 /nfs/dbraw/zinc/29/72/88/188297288.db2.gz ZARHFEAWTPQLDU-AIHAYLRMSA-N 0 0 249.248 -2.155 1 0 BAAFRN Nc1cc[n+]([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[n-]c1=O ZINC000048999952 181692502 /nfs/dbraw/zinc/69/25/02/181692502.db2.gz IDGSINFKTPAQKG-PULFBKJNSA-O 0 0 244.227 -2.732 1 0 BAAFRN C[C@H]1O[C@H](n2cnc(C(=N)N)n2)[C@H](O)[C@@H]1O ZINC000049016653 177410851 /nfs/dbraw/zinc/41/08/51/177410851.db2.gz WANUDLKWDMLBKQ-DJSMDIAISA-N 0 0 227.224 -1.799 1 0 BAAFRN O=C1CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CCN1 ZINC000049016717 182763763 /nfs/dbraw/zinc/76/37/63/182763763.db2.gz IVVUGGIVZUMZPF-ZOQUXTDFSA-N 0 0 232.236 -3.143 1 0 BAAFRN NC(=O)c1ccn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1 ZINC000049018870 181307301 /nfs/dbraw/zinc/30/73/01/181307301.db2.gz OCPXZZGFLZCBGH-PULFBKJNSA-N 0 0 243.219 -2.407 1 0 BAAFRN O=c1cccnn1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000049019751 183003551 /nfs/dbraw/zinc/00/35/51/183003551.db2.gz MXSNXFGRWAIHNV-YYNOVJQHSA-N 0 0 228.204 -2.145 1 0 BAAFRN O=C1N=CCCN1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000049048591 182796613 /nfs/dbraw/zinc/79/66/13/182796613.db2.gz CLYMITNIBJMMTR-XUTVFYLZSA-N 0 0 230.220 -2.036 1 0 BAAFRN O=[N+]([O-])O[C@H]1C[C@H](O)[C@@H](O[N+](=O)[O-])C[C@@H]1O ZINC000049071584 182920382 /nfs/dbraw/zinc/92/03/82/182920382.db2.gz XGQLIAIBANXQEV-BXKVDMCESA-N 0 0 238.152 -1.344 1 0 BAAFRN O=[N+]([O-])O[C@@H]1CC[C@H](O[N+](=O)[O-])[C@@H](O)[C@H]1O ZINC000049071586 182920457 /nfs/dbraw/zinc/92/04/57/182920457.db2.gz UUWYEFLMUYTPBD-GUCUJZIJSA-N 0 0 238.152 -1.344 1 0 BAAFRN OC[C@H]1O[C@H](N2CN=NC2=S)[C@H](O)[C@@H]1O ZINC000049089238 183158100 /nfs/dbraw/zinc/15/81/00/183158100.db2.gz ZCYBZRLOSDDDOT-KAZBKCHUSA-N 0 0 233.249 -1.822 1 0 BAAFRN [NH3+]CC(=O)N[C@H]1CCC(=O)N(CC(=O)[O-])C1=O ZINC000049089442 181355188 /nfs/dbraw/zinc/35/51/88/181355188.db2.gz OAAMKOCGCZYVSQ-YFKPBYRVSA-N 0 0 243.219 -2.337 1 0 BAAFRN NC(=O)c1noc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1 ZINC000049109851 181314224 /nfs/dbraw/zinc/31/42/24/181314224.db2.gz XFISQYZRIHAGDD-TXICZTDVSA-N 0 0 245.191 -2.678 1 0 BAAFRN N=C1NC=N[C@H]2[C@H]1N=CN2[C@@H]1C=C[C@@H](CO)O1 ZINC000049739371 181339046 /nfs/dbraw/zinc/33/90/46/181339046.db2.gz JVDLURWGVVPGCO-AZQAYCESSA-N 0 0 235.247 -1.303 1 0 BAAFRN N=C1NC=N[C@H]2[C@H]1N=CN2[C@H]1C=C[C@H](CO)O1 ZINC000049739373 181339450 /nfs/dbraw/zinc/33/94/50/181339450.db2.gz JVDLURWGVVPGCO-BDNRQGISSA-N 0 0 235.247 -1.303 1 0 BAAFRN CC1=CC(=O)N([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=O ZINC000049785663 168092714 /nfs/dbraw/zinc/09/27/14/168092714.db2.gz ZTDVLGMZWAXCNL-UZRKRJFESA-N 0 0 243.215 -2.260 1 0 BAAFRN CC1=CC(=O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=O ZINC000049785664 168092556 /nfs/dbraw/zinc/09/25/56/168092556.db2.gz ZTDVLGMZWAXCNL-VPCXQMTMSA-N 0 0 243.215 -2.260 1 0 BAAFRN CC(=O)O[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000049802311 188125699 /nfs/dbraw/zinc/12/56/99/188125699.db2.gz ANUMJPWPBOXOQE-CBQIKETKSA-N 0 0 222.193 -2.651 1 0 BAAFRN N=C1NC=N[C@H]2[C@H]1N=CN2[C@@H]1CC[C@@H](CO)O1 ZINC000049888561 181339521 /nfs/dbraw/zinc/33/95/21/181339521.db2.gz BMMDHYHZUNLVLO-AZQAYCESSA-N 0 0 237.263 -1.079 1 0 BAAFRN CC(C)[C@@H](NC(=O)[C@@H]([NH3+])CCC(N)=O)C(=O)[O-] ZINC000050026942 571765397 /nfs/dbraw/zinc/76/53/97/571765397.db2.gz MRVYVEQPNDSWLH-POYBYMJQSA-N 0 0 245.279 -1.195 1 0 endogenous,in-man BAAFRN C[C@@H](O)[C@H]([NH3+])C(=O)N[C@H](CCC(N)=O)C(=O)[O-] ZINC000050027176 574414936 /nfs/dbraw/zinc/41/49/36/574414936.db2.gz BWUHENPAEMNGQJ-XAHCXIQSSA-N 0 0 247.251 -2.471 1 0 endogenous,in-vitro BAAFRN C[C@@H](O)[C@H]([NH3+])C(=O)N[C@@H](C(=O)[O-])[C@H](C)O ZINC000050027177 574414914 /nfs/dbraw/zinc/41/49/14/574414914.db2.gz DSGIVWSDDRDJIO-DPYQTVNSSA-N 0 0 220.225 -2.355 1 0 endogenous,in-vitro BAAFRN C[C@@H](O)[C@H]([NH3+])C(=O)N[C@H](CC(N)=O)C(=O)[O-] ZINC000050027183 574414895 /nfs/dbraw/zinc/41/48/95/574414895.db2.gz UQTNIFUCMBFWEJ-KODRXGBYSA-N 0 0 233.224 -2.861 1 0 endogenous,in-vitro BAAFRN C[C@@H](O)[C@H](NC(=O)[C@H]([NH3+])CO)C(=O)[O-] ZINC000050027402 574415015 /nfs/dbraw/zinc/41/50/15/574415015.db2.gz LDEBVRIURYMKQS-WDCZJNDASA-N 0 0 206.198 -2.744 1 0 endogenous,in-man BAAFRN CC(C)[C@H](NC(=O)[C@H]([NH3+])CCC(N)=O)C(=O)[O-] ZINC000050027582 571768190 /nfs/dbraw/zinc/76/81/90/571768190.db2.gz MRVYVEQPNDSWLH-SVRRBLITSA-N 0 0 245.279 -1.195 1 0 endogenous,in-man BAAFRN C[C@@H](O)[C@H](NC(=O)[C@H]([NH3+])CCC(N)=O)C(=O)[O-] ZINC000050027585 574415041 /nfs/dbraw/zinc/41/50/41/574415041.db2.gz HHSJMSCOLJVTCX-XAHCXIQSSA-N 0 0 247.251 -2.471 1 0 endogenous,in-man BAAFRN CC(C)[C@@H](NC(=O)[C@H]([NH3+])CCC(N)=O)C(=O)[O-] ZINC000050027620 571768415 /nfs/dbraw/zinc/76/84/15/571768415.db2.gz MRVYVEQPNDSWLH-HTRCEHHLSA-N 0 0 245.279 -1.195 1 0 endogenous,in-man BAAFRN C[C@H](O)[C@@H]([NH3+])C(=O)N[C@@H](C(=O)[O-])[C@H](C)O ZINC000050027675 574415099 /nfs/dbraw/zinc/41/50/99/574415099.db2.gz DSGIVWSDDRDJIO-UNTFVMJOSA-N 0 0 220.225 -2.355 1 0 endogenous,in-vitro BAAFRN CC(C)[C@@H](NC(=O)[C@H]([NH3+])[C@H](C)O)C(=O)[O-] ZINC000050027687 574415071 /nfs/dbraw/zinc/41/50/71/574415071.db2.gz CKHWEVXPLJBEOZ-RRKCRQDMSA-N 0 0 218.253 -1.080 1 0 endogenous,in-vitro BAAFRN OC[C@H]1O[C@H](n2ccnn2)[C@H](O)[C@@H](O)[C@H]1O ZINC000053244025 183158078 /nfs/dbraw/zinc/15/80/78/183158078.db2.gz KSCJUOAWXPNFKK-HNEXDWKRSA-N 0 0 231.208 -2.750 1 0 BAAFRN OC[C@H]1O[C@H](n2ccnn2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000053293496 183157948 /nfs/dbraw/zinc/15/79/48/183157948.db2.gz KSCJUOAWXPNFKK-CBQIKETKSA-N 0 0 231.208 -2.750 1 0 BAAFRN OC[C@H]1O[C@@H](n2ccnn2)[C@H](O)[C@@H](O)[C@H]1O ZINC000053294460 183157158 /nfs/dbraw/zinc/15/71/58/183157158.db2.gz KSCJUOAWXPNFKK-DWOUCZDBSA-N 0 0 231.208 -2.750 1 0 BAAFRN NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H]1CCC[NH2+]1 ZINC000058576577 181276902 /nfs/dbraw/zinc/27/69/02/181276902.db2.gz WQSVUEFPPFPVNB-BQBZGAKWSA-N 0 0 243.263 -1.427 1 0 BAAFRN NCC(=O)NC(=O)NCCC[C@H]([NH3+])C(=O)[O-] ZINC000058591489 181350910 /nfs/dbraw/zinc/35/09/10/181350910.db2.gz FLWOKRQNNOTMGJ-YFKPBYRVSA-N 0 0 232.240 -2.037 1 0 BAAFRN COC[C@H]1O[C@H](O)[C@@H](OC)[C@@H](OC)[C@@H]1O ZINC000059588364 560082642 /nfs/dbraw/zinc/08/26/42/560082642.db2.gz LXJBARMBDDODTG-DFTQBPQZSA-N 0 0 222.237 -1.259 1 0 biogenic,in-vitro BAAFRN O[C@@H]1[C@@H](O)[C@H]2CCO[C@@H]3OC[C@@]1(O)[C@H]32 ZINC000059589251 560082458 /nfs/dbraw/zinc/08/24/58/560082458.db2.gz QMQZZRSFTSGWJA-ZQBLYPSISA-N 0 0 202.206 -1.538 1 0 biogenic,in-vitro BAAFRN NC(=O)Cn1ccc(=O)c(S(N)(=O)=O)c1 ZINC000064479801 181248676 /nfs/dbraw/zinc/24/86/76/181248676.db2.gz KPMVFWOPKVMJQH-UHFFFAOYSA-N 0 0 231.233 -2.019 1 0 BAAFRN C[C@@H](O)[C@@H](NC(=O)[C@H]([NH3+])CCC(N)=O)C(=O)[O-] ZINC000069485808 574415468 /nfs/dbraw/zinc/41/54/68/574415468.db2.gz HHSJMSCOLJVTCX-WYDQCIBASA-N 0 0 247.251 -2.471 1 0 endogenous,in-man BAAFRN C[C@H](O)[C@H](NC(=O)[C@H]([NH3+])CCC(N)=O)C(=O)[O-] ZINC000069485810 574415492 /nfs/dbraw/zinc/41/54/92/574415492.db2.gz HHSJMSCOLJVTCX-BFHQHQDPSA-N 0 0 247.251 -2.471 1 0 endogenous,in-man BAAFRN C[C@@H](O)[C@@H](NC(=O)[C@@H]([NH3+])CCC(N)=O)C(=O)[O-] ZINC000069485813 574048925 /nfs/dbraw/zinc/04/89/25/574048925.db2.gz HHSJMSCOLJVTCX-JCGDXUMPSA-N 0 0 247.251 -2.471 1 0 endogenous,in-vitro BAAFRN CC[C@@H](C)[C@@H](NC(=O)[C@H]([NH3+])CO)C(=O)[O-] ZINC000069485965 574415559 /nfs/dbraw/zinc/41/55/59/574415559.db2.gz BXLYSRPHVMCOPS-FSDSQADBSA-N 0 0 218.253 -1.079 1 0 endogenous,in-man BAAFRN CC[C@@H](C)[C@@H](NC(=O)[C@@H]([NH3+])CO)C(=O)[O-] ZINC000069485971 571773564 /nfs/dbraw/zinc/77/35/64/571773564.db2.gz BXLYSRPHVMCOPS-DSYKOEDSSA-N 0 0 218.253 -1.079 1 0 endogenous,in-vitro BAAFRN C[C@@H](O)[C@@H](NC(=O)[C@H]([NH3+])CO)C(=O)[O-] ZINC000069485974 574415557 /nfs/dbraw/zinc/41/55/57/574415557.db2.gz LDEBVRIURYMKQS-UOWFLXDJSA-N 0 0 206.198 -2.744 1 0 endogenous,in-man BAAFRN C[C@@H](O)[C@@H](NC(=O)[C@@H]([NH3+])CO)C(=O)[O-] ZINC000069485979 571773371 /nfs/dbraw/zinc/77/33/71/571773371.db2.gz LDEBVRIURYMKQS-MROZADKFSA-N 0 0 206.198 -2.744 1 0 endogenous,in-vitro BAAFRN C[C@@H](O)[C@@H]([NH3+])C(=O)N[C@H](CC(N)=O)C(=O)[O-] ZINC000069485991 574415595 /nfs/dbraw/zinc/41/55/95/574415595.db2.gz UQTNIFUCMBFWEJ-ZMIZWQJLSA-N 0 0 233.224 -2.861 1 0 endogenous,in-vitro BAAFRN C[C@@H](O)[C@@H]([NH3+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000069485993 571773489 /nfs/dbraw/zinc/77/34/89/571773489.db2.gz UQTNIFUCMBFWEJ-ALEPSDHESA-N 0 0 233.224 -2.861 1 0 endogenous,in-man BAAFRN C[C@@H](O)[C@@H]([NH3+])C(=O)N[C@H](CCC(N)=O)C(=O)[O-] ZINC000069486008 574415599 /nfs/dbraw/zinc/41/55/99/574415599.db2.gz BWUHENPAEMNGQJ-WYDQCIBASA-N 0 0 247.251 -2.471 1 0 endogenous,in-vitro BAAFRN C[C@@H](O)[C@@H]([NH3+])C(=O)N[C@@H](C(=O)[O-])[C@@H](C)O ZINC000069486084 571774221 /nfs/dbraw/zinc/77/42/21/571774221.db2.gz DSGIVWSDDRDJIO-KVTDHHQDSA-N 0 0 220.225 -2.355 1 0 endogenous,in-vitro BAAFRN C[C@@H](O)[C@@H]([NH3+])C(=O)N[C@@H](C(=O)[O-])[C@H](C)O ZINC000069486087 574415643 /nfs/dbraw/zinc/41/56/43/574415643.db2.gz DSGIVWSDDRDJIO-JGWLITMVSA-N 0 0 220.225 -2.355 1 0 endogenous,in-vitro BAAFRN C[C@@H](O)[C@@H]([NH3+])C(=O)N[C@H](C(=O)[O-])[C@H](C)O ZINC000069486090 574415639 /nfs/dbraw/zinc/41/56/39/574415639.db2.gz DSGIVWSDDRDJIO-MOJAZDJTSA-N 0 0 220.225 -2.355 1 0 endogenous,in-vitro BAAFRN C[C@@H](O)[C@@H](NC(=O)[C@H]([NH3+])[C@H](C)O)C(=O)[O-] ZINC000069486093 571774042 /nfs/dbraw/zinc/77/40/42/571774042.db2.gz DSGIVWSDDRDJIO-SLPGGIOYSA-N 0 0 220.225 -2.355 1 0 endogenous,in-vitro BAAFRN C[C@H](O)[C@@H]([NH3+])C(=O)N[C@H](C(=O)[O-])[C@H](C)O ZINC000069486095 574415633 /nfs/dbraw/zinc/41/56/33/574415633.db2.gz DSGIVWSDDRDJIO-AZGQCCRYSA-N 0 0 220.225 -2.355 1 0 endogenous,in-vitro BAAFRN C[C@@H](O)[C@@H](NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)[O-] ZINC000069486097 571774130 /nfs/dbraw/zinc/77/41/30/571774130.db2.gz DSGIVWSDDRDJIO-ARQDHWQXSA-N 0 0 220.225 -2.355 1 0 endogenous,in-vitro BAAFRN CC(C)[C@@H](NC(=O)[C@@H]([NH3+])[C@H](C)O)C(=O)[O-] ZINC000069486126 574415641 /nfs/dbraw/zinc/41/56/41/574415641.db2.gz CKHWEVXPLJBEOZ-LYFYHCNISA-N 0 0 218.253 -1.080 1 0 endogenous,in-vitro BAAFRN NC(=O)CCC(NC(=O)C[NH3+])C(=O)[O-] ZINC000069486914 574415889 /nfs/dbraw/zinc/41/58/89/574415889.db2.gz LZRUUBHUHSFQBU-UHFFFAOYSA-N 0 0 203.198 -1.388 1 0 endogenous,in-vitro BAAFRN Nc1cc(=O)nc2sc(S(N)(=O)=O)nn21 ZINC000072105058 181206968 /nfs/dbraw/zinc/20/69/68/181206968.db2.gz IXILUMSGGNKYFA-UHFFFAOYSA-N 0 0 247.261 -1.142 1 0 BAAFRN NS(=O)(=O)c1nn2c(nccc2=O)s1 ZINC000072177599 181532797 /nfs/dbraw/zinc/53/27/97/181532797.db2.gz UNJYJKHWVBHJSG-UHFFFAOYSA-N 0 0 232.246 -1.202 1 0 BAAFRN CNC(=O)c1cnc2c(nc(N)[nH]c2=O)n1 ZINC000072179249 173313290 /nfs/dbraw/zinc/31/32/90/173313290.db2.gz JHFNFYAFXYZXCW-UHFFFAOYSA-N 0 0 220.192 -1.345 1 0 BAAFRN CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC1=O ZINC000073295959 188307397 /nfs/dbraw/zinc/30/73/97/188307397.db2.gz XZEBIUSMTQUFGY-BQBZGAKWSA-N 0 0 227.264 -1.109 1 0 BAAFRN COCn1cc(CCO)c(=O)n(COC)c1=O ZINC000082156326 174653864 /nfs/dbraw/zinc/65/38/64/174653864.db2.gz NCGMPCVHOZPQPD-UHFFFAOYSA-N 0 0 244.247 -1.247 1 0 BAAFRN NS(=O)(=O)OC[C@H]1O[C@H](O)[C@@H](O)[C@@H]1O ZINC000084466028 181528118 /nfs/dbraw/zinc/52/81/18/181528118.db2.gz UEJFFEXUFQIZSV-MBMOQRBOSA-N 0 0 229.210 -3.355 1 0 BAAFRN N[C@]12NC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H]2O ZINC000084632660 181663492 /nfs/dbraw/zinc/66/34/92/181663492.db2.gz QSJOCUZQHBBNGJ-NVKKRIHQSA-N 0 0 219.197 -4.220 1 0 BAAFRN O=C1CCS[C@H]2[C@H](O)[C@H](O)[C@H](O)CN12 ZINC000084634225 182744594 /nfs/dbraw/zinc/74/45/94/182744594.db2.gz DMCMZJDSHUDDOE-JBBNEOJLSA-N 0 0 219.262 -1.626 1 0 BAAFRN O=C1CCS[C@@H]2[C@H](O)[C@H](O)[C@H](O)CN12 ZINC000084634227 182744564 /nfs/dbraw/zinc/74/45/64/182744564.db2.gz DMCMZJDSHUDDOE-XVFCMESISA-N 0 0 219.262 -1.626 1 0 BAAFRN CCCCO[C@@]12OC[C@H](O)[C@@H](O)[C@]1(CO)[C@H]2O ZINC000085531147 290750441 /nfs/dbraw/zinc/75/04/41/290750441.db2.gz SMNKEUVRHNWHAI-LXUNUROVSA-N 0 0 248.275 -1.395 1 0 biogenic,in-vitro BAAFRN C[C@H]1O[C@@]23N[C@H](CN=C2NC(N)=NC3=O)[C@H]1O ZINC000085589364 574416687 /nfs/dbraw/zinc/41/66/87/574416687.db2.gz JZTDUNXDDUJXRZ-UOEJLIQISA-N 0 0 239.235 -2.723 1 0 endogenous,in-man BAAFRN C[C@H]1O[C@]23N[C@@H](CN=C2NC(N)=NC3=O)[C@H]1O ZINC000085589370 574416701 /nfs/dbraw/zinc/41/67/01/574416701.db2.gz JZTDUNXDDUJXRZ-PZXCLEAVSA-N 0 0 239.235 -2.723 1 0 endogenous,in-man BAAFRN NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)n1 ZINC000095554820 181313496 /nfs/dbraw/zinc/31/34/96/181313496.db2.gz SHCMXZUFUGWYDK-AFCXAGJDSA-N 0 0 246.198 -2.034 1 0 BAAFRN O=C1S[C@@H]2[C@H](O)[C@H](O)[C@H](O)CN2C1=O ZINC000095560543 188320832 /nfs/dbraw/zinc/32/08/32/188320832.db2.gz SGZCEBTUJNPUIW-ZGEUXELVSA-N 0 0 219.218 -2.489 1 0 BAAFRN O=C1C[S@](=O)[C@@H]2[C@H](O)[C@H](O)[C@H](O)CN12 ZINC000095561446 182787258 /nfs/dbraw/zinc/78/72/58/182787258.db2.gz KPDYJBXYJXGSDV-VCXDBOKCSA-N 0 0 221.234 -3.000 1 0 BAAFRN NC(=O)c1ncn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2F)n1 ZINC000095613502 181314243 /nfs/dbraw/zinc/31/42/43/181314243.db2.gz SHCMXZUFUGWYDK-DJSMDIAISA-N 0 0 246.198 -2.034 1 0 BAAFRN C[C@H](O)[C@H]([NH3+])C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-] ZINC000095617793 574417027 /nfs/dbraw/zinc/41/70/27/574417027.db2.gz LARRWQRLUSYTHC-WNJXEPBRSA-N 0 0 232.236 -2.259 1 0 endogenous,in-man BAAFRN C[C@H](O)[C@H](N)C(=O)NC(=O)CC[C@H]([NH3+])C(=O)[O-] ZINC000095617797 574417038 /nfs/dbraw/zinc/41/70/38/574417038.db2.gz BTVBLYICTTUOEJ-VPLCAKHXSA-N 0 0 247.251 -2.471 1 0 endogenous,in-man BAAFRN C[C@H](O)[C@@H](N)C(=O)NC(=O)CC[C@H]([NH3+])C(=O)[O-] ZINC000095617798 574417034 /nfs/dbraw/zinc/41/70/34/574417034.db2.gz BTVBLYICTTUOEJ-KZLJYQGOSA-N 0 0 247.251 -2.471 1 0 endogenous,in-man BAAFRN CC(C)[C@H](N)C(=O)NC(=O)CC[C@H]([NH3+])C(=O)[O-] ZINC000095617812 571796532 /nfs/dbraw/zinc/79/65/32/571796532.db2.gz RNVIUPLZMWAIQD-XPUUQOCRSA-N 0 0 245.279 -1.195 1 0 endogenous,in-man BAAFRN CC(C)[C@@H](N)C(=O)NC(=O)CC[C@H]([NH3+])C(=O)[O-] ZINC000095617813 571796617 /nfs/dbraw/zinc/79/66/17/571796617.db2.gz RNVIUPLZMWAIQD-POYBYMJQSA-N 0 0 245.279 -1.195 1 0 endogenous,in-man BAAFRN CC(C)[C@H](N)C(=O)NC(=O)CC[C@@H]([NH3+])C(=O)[O-] ZINC000095617814 571796680 /nfs/dbraw/zinc/79/66/80/571796680.db2.gz RNVIUPLZMWAIQD-SVRRBLITSA-N 0 0 245.279 -1.195 1 0 endogenous,in-man BAAFRN CC(C)[C@@H](N)C(=O)NC(=O)CC[C@@H]([NH3+])C(=O)[O-] ZINC000095617815 571796650 /nfs/dbraw/zinc/79/66/50/571796650.db2.gz RNVIUPLZMWAIQD-HTRCEHHLSA-N 0 0 245.279 -1.195 1 0 endogenous,in-man BAAFRN CCCCO[C@]1(CO)OC[C@@H](O)[C@H](O)[C@@H]1O ZINC000095909917 290750447 /nfs/dbraw/zinc/75/04/47/290750447.db2.gz NAJPAGUETSZHOG-XFWSIPNHSA-N 0 0 236.264 -1.395 1 0 biogenic,in-vitro BAAFRN C[C@H]1O[C@H](OC(CO)CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000095911750 560057886 /nfs/dbraw/zinc/05/78/86/560057886.db2.gz ZVTDSJFUFCKPJJ-DFPOFIQKSA-N 0 0 238.236 -2.816 1 0 biogenic,in-vitro BAAFRN O=C1OC[C@@H]2C(CO)=C[C@H](O)[C@@H]2[C@@H]1CO ZINC000095913749 560056358 /nfs/dbraw/zinc/05/63/58/560056358.db2.gz VVELVVLHDHICNB-UYXSQOIJSA-N 0 0 214.217 -1.323 1 0 biogenic,in-vitro BAAFRN C[C@@]1(O)CS[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O ZINC000096922434 176544341 /nfs/dbraw/zinc/54/43/41/176544341.db2.gz YOPDPVCBYPWKOB-LKEWCRSYSA-N 0 0 244.272 -1.106 1 0 BAAFRN C[C@@H]([NH3+])C(=O)NC(CC(N)=O)C(=O)[O-] ZINC000100385757 574417256 /nfs/dbraw/zinc/41/72/56/574417256.db2.gz AEGPDFZHRATFGH-GSVOUGTGSA-N 0 0 203.198 -1.390 1 0 endogenous,in-vitro BAAFRN C[C@H]([NH3+])C(=O)NC(CC(N)=O)C(=O)[O-] ZINC000100385760 574417261 /nfs/dbraw/zinc/41/72/61/574417261.db2.gz AEGPDFZHRATFGH-VKHMYHEASA-N 0 0 203.198 -1.390 1 0 endogenous,in-vitro BAAFRN NC(=O)CC[C@@H]([NH3+])C(=O)NCC(=O)[O-] ZINC000100386428 574417563 /nfs/dbraw/zinc/41/75/63/574417563.db2.gz PBSPKVKNRZHSSG-SCSAIBSYSA-N 0 0 203.198 -1.390 1 0 endogenous,in-vitro BAAFRN NC(=O)CC[C@H]([NH3+])C(=O)NCC(=O)[O-] ZINC000100386433 574417565 /nfs/dbraw/zinc/41/75/65/574417565.db2.gz PBSPKVKNRZHSSG-BYPYZUCNSA-N 0 0 203.198 -1.390 1 0 endogenous,in-vitro BAAFRN NC(=O)CC[C@@H]([NH3+])C(=O)NC(CO)C(=O)[O-] ZINC000100386491 574417567 /nfs/dbraw/zinc/41/75/67/574417567.db2.gz BMKVIQRDFGZNHC-SCSAIBSYSA-N 0 0 233.224 -2.027 1 0 endogenous,in-vitro BAAFRN NC(=O)CC[C@H]([NH3+])C(=O)NC(CO)C(=O)[O-] ZINC000100386493 574417543 /nfs/dbraw/zinc/41/75/43/574417543.db2.gz BMKVIQRDFGZNHC-BYPYZUCNSA-N 0 0 233.224 -2.027 1 0 endogenous,in-vitro BAAFRN C[C@@H](O)C(NC(=O)[C@H]([NH3+])CCC(N)=O)C(=O)[O-] ZINC000100386496 574417621 /nfs/dbraw/zinc/41/76/21/574417621.db2.gz UHZSXKAMNOJXJO-RFZPGFLSSA-N 0 0 247.251 -1.639 1 0 endogenous,in-vitro BAAFRN C[C@H](O)C(NC(=O)[C@H]([NH3+])CCC(N)=O)C(=O)[O-] ZINC000100386499 574417617 /nfs/dbraw/zinc/41/76/17/574417617.db2.gz UHZSXKAMNOJXJO-CRCLSJGQSA-N 0 0 247.251 -1.639 1 0 endogenous,in-vitro BAAFRN C[C@@H](O)C(NC(=O)[C@@H]([NH3+])CCC(N)=O)C(=O)[O-] ZINC000100386502 574417615 /nfs/dbraw/zinc/41/76/15/574417615.db2.gz UHZSXKAMNOJXJO-UHNVWZDZSA-N 0 0 247.251 -1.639 1 0 endogenous,in-vitro BAAFRN C[C@H](O)C(NC(=O)[C@@H]([NH3+])CCC(N)=O)C(=O)[O-] ZINC000100386504 574417631 /nfs/dbraw/zinc/41/76/31/574417631.db2.gz UHZSXKAMNOJXJO-WHFBIAKZSA-N 0 0 247.251 -1.639 1 0 endogenous,in-vitro BAAFRN [NH3+][C@H](Cc1cnc[nH]1)C(=O)NC(CO)C(=O)[O-] ZINC000100386849 574417682 /nfs/dbraw/zinc/41/76/82/574417682.db2.gz RTWXXCDQUBWKDK-ZCFIWIBFSA-N 0 0 242.235 -1.327 1 0 endogenous,in-vitro BAAFRN [NH3+][C@@H](Cc1cnc[nH]1)C(=O)NC(CO)C(=O)[O-] ZINC000100386853 574417637 /nfs/dbraw/zinc/41/76/37/574417637.db2.gz RTWXXCDQUBWKDK-LURJTMIESA-N 0 0 242.235 -1.327 1 0 endogenous,in-vitro BAAFRN NC(=O)CC(NC(=O)[C@H]([NH3+])CO)C(=O)[O-] ZINC000100387950 574418070 /nfs/dbraw/zinc/41/80/70/574418070.db2.gz BYPOVZMIQMQJSO-GSVOUGTGSA-N 0 0 219.197 -2.417 1 0 endogenous,in-vitro BAAFRN NC(=O)CC(NC(=O)[C@@H]([NH3+])CO)C(=O)[O-] ZINC000100387953 574418072 /nfs/dbraw/zinc/41/80/72/574418072.db2.gz BYPOVZMIQMQJSO-VKHMYHEASA-N 0 0 219.197 -2.417 1 0 endogenous,in-vitro BAAFRN NC(=O)CCC(NC(=O)[C@H]([NH3+])CO)C(=O)[O-] ZINC000100387964 574418074 /nfs/dbraw/zinc/41/80/74/574418074.db2.gz ZYBDRXRDQPUBPI-SCSAIBSYSA-N 0 0 233.224 -2.027 1 0 endogenous,in-vitro BAAFRN NC(=O)CCC(NC(=O)[C@@H]([NH3+])CO)C(=O)[O-] ZINC000100387968 574418101 /nfs/dbraw/zinc/41/81/01/574418101.db2.gz ZYBDRXRDQPUBPI-BYPYZUCNSA-N 0 0 233.224 -2.027 1 0 endogenous,in-vitro BAAFRN [NH3+][C@H](CO)C(=O)NC(Cc1c[nH]cn1)C(=O)[O-] ZINC000100387979 574418119 /nfs/dbraw/zinc/41/81/19/574418119.db2.gz JUWNDTDUAQMIHZ-ZCFIWIBFSA-N 0 0 242.235 -1.327 1 0 endogenous,in-vitro BAAFRN [NH3+][C@@H](CO)C(=O)NC(Cc1c[nH]cn1)C(=O)[O-] ZINC000100387983 574418127 /nfs/dbraw/zinc/41/81/27/574418127.db2.gz JUWNDTDUAQMIHZ-LURJTMIESA-N 0 0 242.235 -1.327 1 0 endogenous,in-vitro BAAFRN C[C@@H](O)C(NC(=O)[C@H]([NH3+])CO)C(=O)[O-] ZINC000100388040 574418117 /nfs/dbraw/zinc/41/81/17/574418117.db2.gz SUMUCFYAYPAHLN-QWWZWVQMSA-N 0 0 206.198 -1.912 1 0 endogenous,in-vitro BAAFRN C[C@H](O)C(NC(=O)[C@H]([NH3+])CO)C(=O)[O-] ZINC000100388046 574418099 /nfs/dbraw/zinc/41/80/99/574418099.db2.gz SUMUCFYAYPAHLN-IUYQGCFVSA-N 0 0 206.198 -1.912 1 0 endogenous,in-vitro BAAFRN C[C@@H](O)C(NC(=O)[C@@H]([NH3+])CO)C(=O)[O-] ZINC000100388049 574418097 /nfs/dbraw/zinc/41/80/97/574418097.db2.gz SUMUCFYAYPAHLN-DMTCNVIQSA-N 0 0 206.198 -1.912 1 0 endogenous,in-vitro BAAFRN C[C@H](O)C(NC(=O)[C@@H]([NH3+])CO)C(=O)[O-] ZINC000100388051 574418103 /nfs/dbraw/zinc/41/81/03/574418103.db2.gz SUMUCFYAYPAHLN-IMJSIDKUSA-N 0 0 206.198 -1.912 1 0 endogenous,in-vitro BAAFRN C[C@@H](O)[C@@H]([NH3+])C(=O)NC(CC(N)=O)C(=O)[O-] ZINC000100388110 574418151 /nfs/dbraw/zinc/41/81/51/574418151.db2.gz HDHAMZYHCHKXGN-AWFVSMACSA-N 0 0 233.224 -2.029 1 0 endogenous,in-vitro BAAFRN C[C@H](O)[C@@H]([NH3+])C(=O)NC(CC(N)=O)C(=O)[O-] ZINC000100388113 574418141 /nfs/dbraw/zinc/41/81/41/574418141.db2.gz HDHAMZYHCHKXGN-BBIVZNJYSA-N 0 0 233.224 -2.029 1 0 endogenous,in-vitro BAAFRN C[C@@H](O)[C@H]([NH3+])C(=O)NC(CC(N)=O)C(=O)[O-] ZINC000100388118 574418175 /nfs/dbraw/zinc/41/81/75/574418175.db2.gz HDHAMZYHCHKXGN-CVYQJGLWSA-N 0 0 233.224 -2.029 1 0 endogenous,in-vitro BAAFRN C[C@H](O)[C@H]([NH3+])C(=O)NC(CC(N)=O)C(=O)[O-] ZINC000100388121 574418155 /nfs/dbraw/zinc/41/81/55/574418155.db2.gz HDHAMZYHCHKXGN-DZSWIPIPSA-N 0 0 233.224 -2.029 1 0 endogenous,in-vitro BAAFRN C[C@@H](O)[C@@H]([NH3+])C(=O)NC(CCC(N)=O)C(=O)[O-] ZINC000100388164 574418173 /nfs/dbraw/zinc/41/81/73/574418173.db2.gz YLQQAGJFLBZZGU-CLZZGJSISA-N 0 0 247.251 -1.639 1 0 endogenous,in-vitro BAAFRN C[C@H](O)[C@@H]([NH3+])C(=O)NC(CCC(N)=O)C(=O)[O-] ZINC000100388167 574418161 /nfs/dbraw/zinc/41/81/61/574418161.db2.gz YLQQAGJFLBZZGU-MHTLYPKNSA-N 0 0 247.251 -1.639 1 0 endogenous,in-vitro BAAFRN C[C@@H](O)[C@H]([NH3+])C(=O)NC(CCC(N)=O)C(=O)[O-] ZINC000100388170 574418159 /nfs/dbraw/zinc/41/81/59/574418159.db2.gz YLQQAGJFLBZZGU-FBCQKBJTSA-N 0 0 247.251 -1.639 1 0 endogenous,in-vitro BAAFRN C[C@H](O)[C@H]([NH3+])C(=O)NC(CCC(N)=O)C(=O)[O-] ZINC000100388172 574418171 /nfs/dbraw/zinc/41/81/71/574418171.db2.gz YLQQAGJFLBZZGU-FFWSUHOLSA-N 0 0 247.251 -1.639 1 0 endogenous,in-vitro BAAFRN C[C@@H](O)[C@@H]([NH3+])C(=O)NC(CO)C(=O)[O-] ZINC000100388347 574418259 /nfs/dbraw/zinc/41/82/59/574418259.db2.gz XEEKMPKCVYYSHL-NQXXGFSBSA-N 0 0 206.198 -1.912 1 0 endogenous,in-vitro BAAFRN C[C@H](O)[C@@H]([NH3+])C(=O)NC(CO)C(=O)[O-] ZINC000100388350 574418241 /nfs/dbraw/zinc/41/82/41/574418241.db2.gz XEEKMPKCVYYSHL-WVZVXSGGSA-N 0 0 206.198 -1.912 1 0 endogenous,in-vitro BAAFRN C[C@@H](O)[C@H]([NH3+])C(=O)NC(CO)C(=O)[O-] ZINC000100388354 574418263 /nfs/dbraw/zinc/41/82/63/574418263.db2.gz XEEKMPKCVYYSHL-WUJLRWPWSA-N 0 0 206.198 -1.912 1 0 endogenous,in-vitro BAAFRN C[C@H](O)[C@H]([NH3+])C(=O)NC(CO)C(=O)[O-] ZINC000100388357 574418249 /nfs/dbraw/zinc/41/82/49/574418249.db2.gz XEEKMPKCVYYSHL-UCORVYFPSA-N 0 0 206.198 -1.912 1 0 endogenous,in-vitro BAAFRN C[C@@H](O)C(NC(=O)[C@H]([NH3+])[C@@H](C)O)C(=O)[O-] ZINC000100388364 574418245 /nfs/dbraw/zinc/41/82/45/574418245.db2.gz PJYPYOFDENTKPF-UOWFLXDJSA-N 0 0 220.225 -1.523 1 0 endogenous,in-vitro BAAFRN C[C@@H](O)[C@@H]([NH3+])C(=O)NC(C(=O)[O-])[C@H](C)O ZINC000100388368 574418271 /nfs/dbraw/zinc/41/82/71/574418271.db2.gz PJYPYOFDENTKPF-MROZADKFSA-N 0 0 220.225 -1.523 1 0 endogenous,in-vitro BAAFRN C[C@@H](O)C(NC(=O)[C@H]([NH3+])[C@H](C)O)C(=O)[O-] ZINC000100388370 574418265 /nfs/dbraw/zinc/41/82/65/574418265.db2.gz PJYPYOFDENTKPF-VPENINKCSA-N 0 0 220.225 -1.523 1 0 endogenous,in-vitro BAAFRN C[C@H](O)C(NC(=O)[C@H]([NH3+])[C@H](C)O)C(=O)[O-] ZINC000100388374 574418239 /nfs/dbraw/zinc/41/82/39/574418239.db2.gz PJYPYOFDENTKPF-VAYJURFESA-N 0 0 220.225 -1.523 1 0 endogenous,in-vitro BAAFRN C[C@@H](O)C(NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)[O-] ZINC000100388377 574418269 /nfs/dbraw/zinc/41/82/69/574418269.db2.gz PJYPYOFDENTKPF-WDCZJNDASA-N 0 0 220.225 -1.523 1 0 endogenous,in-vitro BAAFRN C[C@@H](O)[C@H]([NH3+])C(=O)NC(C(=O)[O-])[C@H](C)O ZINC000100388379 574418287 /nfs/dbraw/zinc/41/82/87/574418287.db2.gz PJYPYOFDENTKPF-WISUUJSJSA-N 0 0 220.225 -1.523 1 0 endogenous,in-vitro BAAFRN C[C@@H](O)C(NC(=O)[C@@H]([NH3+])[C@H](C)O)C(=O)[O-] ZINC000100388383 574418301 /nfs/dbraw/zinc/41/83/01/574418301.db2.gz PJYPYOFDENTKPF-LMVFSUKVSA-N 0 0 220.225 -1.523 1 0 endogenous,in-vitro BAAFRN C[C@H](O)C(NC(=O)[C@@H]([NH3+])[C@H](C)O)C(=O)[O-] ZINC000100388388 574418283 /nfs/dbraw/zinc/41/82/83/574418283.db2.gz PJYPYOFDENTKPF-YUPRTTJUSA-N 0 0 220.225 -1.523 1 0 endogenous,in-vitro BAAFRN CC(=O)[C@@H](O)[C@H]1CNc2[nH]c(N)nc(=O)c2N1 ZINC000100390124 571812479 /nfs/dbraw/zinc/81/24/79/571812479.db2.gz PSNIIJBQEZDDMR-INEUFUBQSA-N 0 0 239.235 -1.492 1 0 endogenous,in-man BAAFRN [NH3+][C@@H](CO)C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000100771293 571813547 /nfs/dbraw/zinc/81/35/47/571813547.db2.gz IISAHBYOIFITKV-HCWXCVPCSA-N 0 0 218.209 -2.648 1 0 endogenous,in-vitro BAAFRN [NH3+][C@@H](CO)C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-] ZINC000100771295 571813754 /nfs/dbraw/zinc/81/37/54/571813754.db2.gz IISAHBYOIFITKV-NGJCXOISSA-N 0 0 218.209 -2.648 1 0 endogenous,in-vitro BAAFRN C[C@@H](O)[C@@H]([NH3+])C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000100771325 571813605 /nfs/dbraw/zinc/81/36/05/571813605.db2.gz LARRWQRLUSYTHC-XZBKPIIZSA-N 0 0 232.236 -2.259 1 0 endogenous,in-vitro BAAFRN C[C@H](O)[C@@H]([NH3+])C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000100771326 571813688 /nfs/dbraw/zinc/81/36/88/571813688.db2.gz LARRWQRLUSYTHC-VWDOSNQTSA-N 0 0 232.236 -2.259 1 0 endogenous,in-vitro BAAFRN C[C@@H](O)[C@H]([NH3+])C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000100771329 571813740 /nfs/dbraw/zinc/81/37/40/571813740.db2.gz LARRWQRLUSYTHC-UCROKIRRSA-N 0 0 232.236 -2.259 1 0 endogenous,in-vitro BAAFRN C[C@H](O)[C@H]([NH3+])C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000100771331 571813569 /nfs/dbraw/zinc/81/35/69/571813569.db2.gz LARRWQRLUSYTHC-YTLHQDLWSA-N 0 0 232.236 -2.259 1 0 endogenous,in-vitro BAAFRN C[C@@H](O)[C@@H](N)C(=O)NC(=O)CC[C@@H]([NH3+])C(=O)[O-] ZINC000100771350 571813702 /nfs/dbraw/zinc/81/37/02/571813702.db2.gz BTVBLYICTTUOEJ-WYDQCIBASA-N 0 0 247.251 -2.471 1 0 endogenous,in-vitro BAAFRN C[C@H](O)[C@@H](N)C(=O)NC(=O)CC[C@@H]([NH3+])C(=O)[O-] ZINC000100771352 571813577 /nfs/dbraw/zinc/81/35/77/571813577.db2.gz BTVBLYICTTUOEJ-HBPOCXIASA-N 0 0 247.251 -2.471 1 0 endogenous,in-vitro BAAFRN C[C@@H](O)[C@H](N)C(=O)NC(=O)CC[C@@H]([NH3+])C(=O)[O-] ZINC000100771353 571814076 /nfs/dbraw/zinc/81/40/76/571814076.db2.gz BTVBLYICTTUOEJ-XAHCXIQSSA-N 0 0 247.251 -2.471 1 0 endogenous,in-vitro BAAFRN C[C@H](O)[C@H](N)C(=O)NC(=O)CC[C@@H]([NH3+])C(=O)[O-] ZINC000100771354 571813895 /nfs/dbraw/zinc/81/38/95/571813895.db2.gz BTVBLYICTTUOEJ-BFHQHQDPSA-N 0 0 247.251 -2.471 1 0 endogenous,in-vitro BAAFRN CNC(=O)c1[nH]nc2c1nnn(C)c2=O ZINC000101198391 173314667 /nfs/dbraw/zinc/31/46/67/173314667.db2.gz LTAXGAVDZGHDIE-UHFFFAOYSA-N 0 0 208.181 -1.225 1 0 BAAFRN CO[C@H]1[C@H](O)[C@@H](O)[C@H](OC)[C@@H](O)[C@@H]1O ZINC000101506381 174782629 /nfs/dbraw/zinc/78/26/29/174782629.db2.gz DYQWYDODKPTUPA-GMWGCEPBSA-N 0 0 208.210 -2.526 1 0 BAAFRN CCCNC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](O)C1 ZINC000102253206 169244652 /nfs/dbraw/zinc/24/46/52/169244652.db2.gz XHPCHPXULIXREB-DQUBFYRCSA-N 0 0 233.264 -1.880 1 0 BAAFRN CNC(=O)CNC(=O)c1c(O)c(=O)ccn1C ZINC000102820688 173276485 /nfs/dbraw/zinc/27/64/85/173276485.db2.gz BMVOSZUTUUYDLC-UHFFFAOYSA-O 0 0 240.239 -1.602 1 0 BAAFRN COC(=O)[C@@H]1C[S@](=O)C[C@H](C(=O)OC)N1 ZINC000103000688 173829920 /nfs/dbraw/zinc/82/99/20/173829920.db2.gz YMNLFENOUQFGDI-DMZWFUEHSA-N 0 0 235.261 -1.579 1 0 BAAFRN O=c1ccn([C@@H]2C[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1 ZINC000105343632 183005029 /nfs/dbraw/zinc/00/50/29/183005029.db2.gz XCUVKEVNSATDTD-YGBUUZGLSA-N 0 0 242.231 -2.188 1 0 BAAFRN O=C1[C@@H](CO)[C@H](CO)[C@H](CO)[C@@H]1CO ZINC000169293609 187303097 /nfs/dbraw/zinc/30/30/97/187303097.db2.gz RVZLQYRTGYZWOJ-YWIQKCBGSA-N 0 0 204.222 -1.997 1 0 BAAFRN O=C1[C@@H](CO)[C@H](CO)[C@@H](CO)[C@@H]1CO ZINC000169293610 187816263 /nfs/dbraw/zinc/81/62/63/187816263.db2.gz RVZLQYRTGYZWOJ-NGJRWZKOSA-N 0 0 204.222 -1.997 1 0 BAAFRN O=[N+]([O-])O[C@H]1CC[C@H](O[N+](=O)[O-])[C@@H](O)[C@@H]1O ZINC000169296266 182920483 /nfs/dbraw/zinc/92/04/83/182920483.db2.gz UUWYEFLMUYTPBD-UNTFVMJOSA-N 0 0 238.152 -1.344 1 0 BAAFRN O=[N+]([O-])O[C@H]1C[C@H](O)[C@@H](O[N+](=O)[O-])C[C@H]1O ZINC000169298518 182920140 /nfs/dbraw/zinc/92/01/40/182920140.db2.gz XGQLIAIBANXQEV-FSIIMWSLSA-N 0 0 238.152 -1.344 1 0 BAAFRN O=C1NCCCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1F ZINC000169307943 182799236 /nfs/dbraw/zinc/79/92/36/182799236.db2.gz DINLEAHFNSLTEA-WCTZXXKLSA-N 0 0 234.227 -1.182 1 0 BAAFRN Nc1nc2c(ncn2[C@@H]2C=C[C@@H](CO)O2)c(=O)[nH]1 ZINC000169310966 181338459 /nfs/dbraw/zinc/33/84/59/181338459.db2.gz VMFYYVYXGAIDNC-ACZMJKKPSA-N 0 0 249.230 -1.774 1 0 BAAFRN Nc1nc2c(ncn2[C@H]2C=C[C@@H](CO)O2)c(=O)[nH]1 ZINC000169310968 181338152 /nfs/dbraw/zinc/33/81/52/181338152.db2.gz VMFYYVYXGAIDNC-XVMARJQXSA-N 0 0 249.230 -1.774 1 0 BAAFRN O=c1ccn([C@@H]2C[C@@H](O)[C@@H](CO)[C@@H]2F)c(=O)[nH]1 ZINC000169313340 183005257 /nfs/dbraw/zinc/00/52/57/183005257.db2.gz IQKMEEPQIAMEIR-PULFBKJNSA-N 0 0 244.222 -1.211 1 0 BAAFRN O=c1ccn([C@H]2C[C@@H](O)[C@@H](CO)[C@@H]2F)c(=O)[nH]1 ZINC000169313341 183005301 /nfs/dbraw/zinc/00/53/01/183005301.db2.gz IQKMEEPQIAMEIR-AYHNYZOXSA-N 0 0 244.222 -1.211 1 0 BAAFRN O=c1ccn([C@@H]2C[C@H](O)[C@@H](CO)[C@@H]2F)c(=O)[nH]1 ZINC000169313342 183005691 /nfs/dbraw/zinc/00/56/91/183005691.db2.gz IQKMEEPQIAMEIR-JAKMQLQISA-N 0 0 244.222 -1.211 1 0 BAAFRN O=c1ccn([C@H]2C[C@H](O)[C@@H](CO)[C@@H]2F)c(=O)[nH]1 ZINC000169313344 183005503 /nfs/dbraw/zinc/00/55/03/183005503.db2.gz IQKMEEPQIAMEIR-XKBZYTNZSA-N 0 0 244.222 -1.211 1 0 BAAFRN O=c1ccn([C@@H]2OC[C@@](O)(CO)[C@H]2O)c(=O)[nH]1 ZINC000169314597 183005521 /nfs/dbraw/zinc/00/55/21/183005521.db2.gz HRBBGTIEJDMZHA-OOZYFLPDSA-N 0 0 244.203 -2.850 1 0 BAAFRN O=C(CF)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000169317212 181954719 /nfs/dbraw/zinc/95/47/19/181954719.db2.gz LMPCEKTVFVQIPT-PNAXYBNRSA-N 0 0 239.199 -3.128 1 0 BAAFRN N=C1NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1CC[C@@H](CO)O1 ZINC000169317899 181339622 /nfs/dbraw/zinc/33/96/22/181339622.db2.gz BMMDHYHZUNLVLO-OORONAJNSA-N 0 0 237.263 -1.079 1 0 BAAFRN N=C1NC=N[C@H]2[C@@H]1N=CN2[C@@H]1CC[C@@H](CO)O1 ZINC000169317901 181339640 /nfs/dbraw/zinc/33/96/40/181339640.db2.gz BMMDHYHZUNLVLO-QHOPCYEYSA-N 0 0 237.263 -1.079 1 0 BAAFRN N=C1NC=N[C@@H]2[C@H]1N=CN2[C@@H]1CC[C@@H](CO)O1 ZINC000169317903 181338775 /nfs/dbraw/zinc/33/87/75/181338775.db2.gz BMMDHYHZUNLVLO-GHCJXIJMSA-N 0 0 237.263 -1.079 1 0 BAAFRN O=c1nc2n(cc1F)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1N2 ZINC000169318515 183012272 /nfs/dbraw/zinc/01/22/72/183012272.db2.gz IQEKFZYXCDXFSC-BYPJNBLXSA-N 0 0 243.194 -1.573 1 0 BAAFRN CC1=CN2[C@@H](NC1=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12 ZINC000169319603 168122177 /nfs/dbraw/zinc/12/21/77/168122177.db2.gz SXCZZPTZANGKOA-WISPPRPZSA-N 0 0 242.231 -1.918 1 0 BAAFRN CC1=CN2[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@H]2NC1=O ZINC000169319608 168122348 /nfs/dbraw/zinc/12/23/48/168122348.db2.gz SXCZZPTZANGKOA-NWQNCHOTSA-N 0 0 242.231 -1.918 1 0 BAAFRN NC(=O)c1ncnn1[C@@H]1O[C@H](CO)[C@@H]([NH3+])[C@H]1O ZINC000169319713 181313934 /nfs/dbraw/zinc/31/39/34/181313934.db2.gz SKDWPACQWJERKL-AFCXAGJDSA-N 0 0 243.223 -3.045 1 0 BAAFRN NC(=[NH2+])c1nc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n[n-]1 ZINC000169320192 181196977 /nfs/dbraw/zinc/19/69/77/181196977.db2.gz BTQVVIMQKYDWCC-TXICZTDVSA-N 0 0 243.223 -2.757 1 0 BAAFRN N=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1N ZINC000169320549 181210599 /nfs/dbraw/zinc/21/05/99/181210599.db2.gz UMYWOMMIFUJHCC-SHYZEUOFSA-N 0 0 242.235 -2.516 1 0 BAAFRN NC(=O)c1ncn([C@H]2C[C@@H](CO)[C@H](O)[C@@H]2O)n1 ZINC000169320961 181314261 /nfs/dbraw/zinc/31/42/61/181314261.db2.gz PKSOPVRXFYTKEO-ZTYPAOSTSA-N 0 0 242.235 -2.348 1 0 BAAFRN CCOC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O ZINC000169323478 170444441 /nfs/dbraw/zinc/44/44/41/170444441.db2.gz AFBSSPXUUHDFSU-SHGPDSBTSA-N 0 0 208.210 -2.177 1 0 BAAFRN O[C@@H]1O[C@@H](C(F)F)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000169323488 183213730 /nfs/dbraw/zinc/21/37/30/183213730.db2.gz CSWKRWZKIUAKKR-SKNVKGJNSA-N 0 0 200.137 -1.949 1 0 BAAFRN O[C@@H]1[C@H](O)[C@H](C(F)F)O[C@H](O)[C@H]1O ZINC000169323490 183249303 /nfs/dbraw/zinc/24/93/03/183249303.db2.gz CSWKRWZKIUAKKR-LHGYGUSFSA-N 0 0 200.137 -1.949 1 0 BAAFRN O=c1cc(O)cnn1[C@H]1C[C@H](O)[C@@H](CO)O1 ZINC000169325888 188339035 /nfs/dbraw/zinc/33/90/35/188339035.db2.gz HMDRFOSIHRNMNR-LKEWCRSYSA-N 0 0 228.204 -1.758 1 0 BAAFRN O=C([O-])CC[C@H]1[NH2+][C@@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000169326046 182453193 /nfs/dbraw/zinc/45/31/93/182453193.db2.gz KFIDFNNAPIOXSG-JKBCRHRPSA-N 0 0 235.236 -2.733 1 0 BAAFRN CC(=O)N[C@@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O ZINC000169330482 188338772 /nfs/dbraw/zinc/33/87/72/188338772.db2.gz JYCMXSZAVKHPJV-HEIBUPTGSA-N 0 0 205.210 -2.662 1 0 BAAFRN CCCC(=O)N[C@@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O ZINC000169330484 168557145 /nfs/dbraw/zinc/55/71/45/168557145.db2.gz XEKOSXBLKIWWQO-IWSQBXEPSA-N 0 0 233.264 -1.881 1 0 BAAFRN O=C(CF)N[C@@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1O ZINC000169339171 518198392 /nfs/dbraw/zinc/19/83/92/518198392.db2.gz LMPCEKTVFVQIPT-RMJYWKLSSA-N 0 0 239.199 -3.128 1 0 BAAFRN COCn1c(=O)[nH]c(=O)c(C)c1C[C@H](O)CO ZINC000169353939 174653367 /nfs/dbraw/zinc/65/33/67/174653367.db2.gz YHFVHIGXBLCERL-ZETCQYMHSA-N 0 0 244.247 -1.655 1 0 BAAFRN O=C(NC1CC1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000169367072 182098469 /nfs/dbraw/zinc/09/84/69/182098469.db2.gz ZFCPMBQNQOPXLN-GOFVFXDOSA-N 0 0 247.247 -2.893 1 0 BAAFRN O=C(NC1CC1)[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000169367073 182098718 /nfs/dbraw/zinc/09/87/18/182098718.db2.gz ZFCPMBQNQOPXLN-HXLXBVJFSA-N 0 0 247.247 -2.893 1 0 BAAFRN O=C1NC(=O)[C@]2(N1)O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O ZINC000169367806 182794531 /nfs/dbraw/zinc/79/45/31/182794531.db2.gz QRXBDPYWCAAAAI-IMVJXDEOSA-N 0 0 248.191 -4.004 1 0 BAAFRN N=C1NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1C=C[C@@H](CO)O1 ZINC000169372369 181339507 /nfs/dbraw/zinc/33/95/07/181339507.db2.gz JVDLURWGVVPGCO-OORONAJNSA-N 0 0 235.247 -1.303 1 0 BAAFRN N=C1NC=N[C@H]2[C@@H]1N=CN2[C@@H]1C=C[C@@H](CO)O1 ZINC000169372370 181338832 /nfs/dbraw/zinc/33/88/32/181338832.db2.gz JVDLURWGVVPGCO-QHOPCYEYSA-N 0 0 235.247 -1.303 1 0 BAAFRN N=C1NC=N[C@@H]2[C@H]1N=CN2[C@@H]1C=C[C@@H](CO)O1 ZINC000169372371 181339328 /nfs/dbraw/zinc/33/93/28/181339328.db2.gz JVDLURWGVVPGCO-GHCJXIJMSA-N 0 0 235.247 -1.303 1 0 BAAFRN N=C1NC=N[C@@H]2[C@@H]1N=CN2[C@H]1C=C[C@H](CO)O1 ZINC000195346202 181339104 /nfs/dbraw/zinc/33/91/04/181339104.db2.gz JVDLURWGVVPGCO-DQUBFYRCSA-N 0 0 235.247 -1.303 1 0 BAAFRN N=C1NC=N[C@H]2[C@@H]1N=CN2[C@H]1C=C[C@H](CO)O1 ZINC000195346213 181339628 /nfs/dbraw/zinc/33/96/28/181339628.db2.gz JVDLURWGVVPGCO-FDDDBJFASA-N 0 0 235.247 -1.303 1 0 BAAFRN N=C1NC=N[C@@H]2[C@H]1N=CN2[C@H]1C=C[C@H](CO)O1 ZINC000195346219 181339495 /nfs/dbraw/zinc/33/94/95/181339495.db2.gz JVDLURWGVVPGCO-ODXREFDESA-N 0 0 235.247 -1.303 1 0 BAAFRN CCCCOC[C@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000205198126 560036349 /nfs/dbraw/zinc/03/63/49/560036349.db2.gz TYPBFZLMLATYGX-IMSYWVGJSA-N 0 0 236.264 -1.395 1 0 biogenic,in-vitro BAAFRN C[C@H](O)[C@H]([NH3+])C(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000261496877 571862330 /nfs/dbraw/zinc/86/23/30/571862330.db2.gz LARRWQRLUSYTHC-AXMZGBSTSA-N 0 0 232.236 -2.259 1 0 endogenous,in-vitro BAAFRN C[C@H](O)[C@H]([NH3+])C(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000261496878 571862273 /nfs/dbraw/zinc/86/22/73/571862273.db2.gz LARRWQRLUSYTHC-VZFHVOOUSA-N 0 0 232.236 -2.259 1 0 endogenous,in-vitro BAAFRN O=[N+]([O-])O[C@H]1CO[C@@H]2[C@H]1OC[C@@H]2O[N+](=O)[O-] ZINC000011592747 342841867 /nfs/dbraw/zinc/84/18/67/342841867.db2.gz MOYKHGMNXAOIAT-BXKVDMCESA-N 0 0 236.136 -1.062 2 0 BAAFRN [NH3+][C@@H](CC1=c2cccnc2=NC1)C(=O)[O-] ZINC000012504217 342852757 /nfs/dbraw/zinc/85/27/57/342852757.db2.gz TWFMARZNMJIKNG-QMMMGPOBSA-N 0 0 205.217 -1.333 2 0 BAAFRN COC(=O)[C@H]1/C(=C/CO)O[C@H]2CC(=O)N21 ZINC000013399621 187251310 /nfs/dbraw/zinc/25/13/10/187251310.db2.gz HTABQNQMGKGBDT-WQEPKDQRSA-N 0 0 213.189 -1.007 2 0 BAAFRN O=c1ccn([C@@H]2O[C@H](CF)[C@H](O)[C@H]2O)c(=O)[nH]1 ZINC000013547697 183005968 /nfs/dbraw/zinc/00/59/68/183005968.db2.gz JIWIXZJAAUQOCE-PXBUCIJWSA-N 0 0 246.194 -1.875 2 0 BAAFRN O=[N+]([O-])O[C@H]1CO[C@H]2[C@H]1OC[C@@H]2O[N+](=O)[O-] ZINC000013704155 182920018 /nfs/dbraw/zinc/92/00/18/182920018.db2.gz MOYKHGMNXAOIAT-OMMKOOBNSA-N 0 0 236.136 -1.062 2 0 BAAFRN CC(C)C(N)(N)N(N)C(N)(N)C(C)C ZINC000086861355 385054038 /nfs/dbraw/zinc/05/40/38/385054038.db2.gz QIYWMLMKYRMWFV-UHFFFAOYSA-N 0 0 204.322 -1.384 2 0 BAAFRN CS[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000086865041 175571302 /nfs/dbraw/zinc/57/13/02/175571302.db2.gz LZFNFLTVAMOOPJ-PAMBMQIZSA-N 0 0 210.251 -1.851 2 0 BAAFRN CO[C@]1(C)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O1 ZINC000096077791 347277275 /nfs/dbraw/zinc/27/72/75/347277275.db2.gz RMDNYCYJUCKMFG-RFYZFGSOSA-N 0 0 236.220 -1.839 2 0 BAAFRN O=C1CCN([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)C(=O)C1 ZINC000100465708 384643513 /nfs/dbraw/zinc/64/35/13/384643513.db2.gz DVNHTKTUZPWCLR-NORCUCSASA-N 0 0 245.231 -1.900 2 0 BAAFRN O=C1CCN([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)C(=O)C1 ZINC000100465714 384643656 /nfs/dbraw/zinc/64/36/56/384643656.db2.gz DVNHTKTUZPWCLR-QRYDPKPESA-N 0 0 245.231 -1.900 2 0 BAAFRN O=C1CCN([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C(=O)C1 ZINC000100465717 384722765 /nfs/dbraw/zinc/72/27/65/384722765.db2.gz DVNHTKTUZPWCLR-SFKDOBOXSA-N 0 0 245.231 -1.900 2 0 BAAFRN O=C1CCN([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)C(=O)C1 ZINC000100491669 384644890 /nfs/dbraw/zinc/64/48/90/384644890.db2.gz DVNHTKTUZPWCLR-ZQNVIIHSSA-N 0 0 245.231 -1.900 2 0 BAAFRN O=C1CCN([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)C(=O)C1 ZINC000100491671 384644734 /nfs/dbraw/zinc/64/47/34/384644734.db2.gz DVNHTKTUZPWCLR-JZKKDOLYSA-N 0 0 245.231 -1.900 2 0 BAAFRN O=c1ccn([C@@H]2O[C@H](CF)[C@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000105256528 183005011 /nfs/dbraw/zinc/00/50/11/183005011.db2.gz JIWIXZJAAUQOCE-YDKYIBAVSA-N 0 0 246.194 -1.875 2 0 BAAFRN O=CN1CCNC[C@H]1[C@@]1(O)CCCO1 ZINC000205407870 348509936 /nfs/dbraw/zinc/50/99/36/348509936.db2.gz DZMXUWOWFQGNOJ-DTWKUNHWSA-N 0 0 200.238 -1.084 2 0 BAAFRN O=CN1CCNC[C@H]1[C@]1(O)CCCO1 ZINC000205407888 348509843 /nfs/dbraw/zinc/50/98/43/348509843.db2.gz DZMXUWOWFQGNOJ-IUCAKERBSA-N 0 0 200.238 -1.084 2 0 BAAFRN O=CN1CCNC[C@@H]1[C@@]1(O)CCCO1 ZINC000205407902 385458825 /nfs/dbraw/zinc/45/88/25/385458825.db2.gz DZMXUWOWFQGNOJ-RKDXNWHRSA-N 0 0 200.238 -1.084 2 0 BAAFRN O=CN1CCNC[C@@H]1[C@]1(O)CCCO1 ZINC000205407918 385458912 /nfs/dbraw/zinc/45/89/12/385458912.db2.gz DZMXUWOWFQGNOJ-BDAKNGLRSA-N 0 0 200.238 -1.084 2 0 BAAFRN COC1C(=O)C=C[C@@](O)(C(C)=O)C1(O)O ZINC000205421230 388583734 /nfs/dbraw/zinc/58/37/34/388583734.db2.gz JYIRTDDZMZSLDQ-MRVPVSSYSA-N 0 0 216.189 -1.027 2 0 BAAFRN COC1C(=O)C=C[C@](O)(C(C)=O)C1(O)O ZINC000205421242 348514210 /nfs/dbraw/zinc/51/42/10/348514210.db2.gz JYIRTDDZMZSLDQ-QMMMGPOBSA-N 0 0 216.189 -1.027 2 0 BAAFRN O=C1CCN([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)C(=O)C1 ZINC000255970362 490211388 /nfs/dbraw/zinc/21/13/88/490211388.db2.gz DVNHTKTUZPWCLR-DOWZNPNQSA-N 0 0 245.231 -1.900 2 0 BAAFRN O=C1CCN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)C1 ZINC000255970363 490211183 /nfs/dbraw/zinc/21/11/83/490211183.db2.gz DVNHTKTUZPWCLR-PEBGCTIMSA-N 0 0 245.231 -1.900 2 0 BAAFRN O=C1CCN([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)C(=O)C1 ZINC000255970364 490211197 /nfs/dbraw/zinc/21/11/97/490211197.db2.gz DVNHTKTUZPWCLR-XCWAXFADSA-N 0 0 245.231 -1.900 2 0 BAAFRN O=c1ccn([C@@H]2O[C@H](CF)[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000263599836 183010709 /nfs/dbraw/zinc/01/07/09/183010709.db2.gz JIWIXZJAAUQOCE-CCXZUQQUSA-N 0 0 246.194 -1.462 2 0 BAAFRN Nc1ncn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 ZINC000004245667 560197911 /nfs/dbraw/zinc/19/79/11/560197911.db2.gz NMUSYJAQQFHJEW-KAZBKCHUSA-N 0 0 244.207 -3.168 3 0 in-vitro BAAFRN O=C1[C@H](CO)[C@H](CO)[C@@H](CO)[C@H]1CO ZINC000016893060 182840336 /nfs/dbraw/zinc/84/03/36/182840336.db2.gz RVZLQYRTGYZWOJ-WCTZXXKLSA-N 0 0 204.222 -1.997 3 0 BAAFRN O=C1[C@H](CO)[C@H](CO)[C@H](CO)[C@H]1CO ZINC000018285387 182840377 /nfs/dbraw/zinc/84/03/77/182840377.db2.gz RVZLQYRTGYZWOJ-ULAWRXDQSA-N 0 0 204.222 -1.997 3 0 BAAFRN COCCCNC(=O)Cn1ccc(N)nc1=O ZINC000036389479 174239846 /nfs/dbraw/zinc/23/98/46/174239846.db2.gz OFHYGSDVUKUPKP-UHFFFAOYSA-N 0 0 240.263 -1.022 3 0 BAAFRN O=C1NC(=O)[C@@H]2[C@H]1C1C=CC2[C@@H]2C(=O)NC(=O)[C@@H]21 ZINC000105418343 182793233 /nfs/dbraw/zinc/79/32/33/182793233.db2.gz QTZADOOBSBOMLI-JTWBLDFWSA-N 0 0 246.222 -1.420 3 0 BAAFRN OC[C@@H](O)[C@@H]1OCO[C@@H]([C@@H](O)CO)[C@@H]1O ZINC000253916344 183144772 /nfs/dbraw/zinc/14/47/72/183144772.db2.gz ZQQVXOCXYXTYRF-BJNUKLAGSA-N 0 0 224.209 -3.205 3 0 BAAFRN OC[C@@H](O)[C@H]1OCO[C@@H]([C@@H](O)CO)[C@@H]1O ZINC000253916349 183144922 /nfs/dbraw/zinc/14/49/22/183144922.db2.gz ZQQVXOCXYXTYRF-TWDPBLFUSA-N 0 0 224.209 -3.205 3 0 BAAFRN