smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nccn1C[C@@H](N)C(=O)[O-] 45432897 582485894 /nfs/dbraw/zinc/48/58/94/582485894.db2.gz JXMFOVOVDCFJTH-ZCFIWIBFSA-N -1 3 169.184 -0.397 40 0 ABABHM Cc1nc(C)n(C[C@@H](N)C(=O)[O-])n1 45459614 582486007 /nfs/dbraw/zinc/48/60/07/582486007.db2.gz QPGSCTKDOWKYPR-ZCFIWIBFSA-N -1 3 184.199 -0.693 40 0 ABABHM Cc1nc(C)n(C[C@H](N)C(=O)[O-])n1 45459612 582486012 /nfs/dbraw/zinc/48/60/12/582486012.db2.gz QPGSCTKDOWKYPR-LURJTMIESA-N -1 3 184.199 -0.693 40 0 ABABHM Cc1nccn1C[C@H](N)C(=O)[O-] 45432894 582486239 /nfs/dbraw/zinc/48/62/39/582486239.db2.gz JXMFOVOVDCFJTH-LURJTMIESA-N -1 3 169.184 -0.397 40 0 ABABHM C[C@H]1CNC[C@H](C(=O)[O-])O1 219184211 582506975 /nfs/dbraw/zinc/50/69/75/582506975.db2.gz PTEJYZZFUJQPJK-CRCLSJGQSA-N -1 3 145.158 -0.552 40 0 ABABHM Nc1ccccc1[C@@H](O)[C@H](N)C(=O)[O-] 3040465 582698072 /nfs/dbraw/zinc/69/80/72/582698072.db2.gz ZWWADCPEAOVREA-JGVFFNPUSA-N -1 3 196.206 -0.286 40 0 ABABHM Nc1ccccc1[C@H](O)[C@H](N)C(=O)[O-] 3040464 582698077 /nfs/dbraw/zinc/69/80/77/582698077.db2.gz ZWWADCPEAOVREA-YUMQZZPRSA-N -1 3 196.206 -0.286 40 0 ABABHM Nc1ccccc1[C@@H](O)[C@@H](N)C(=O)[O-] 3040468 582698108 /nfs/dbraw/zinc/69/81/08/582698108.db2.gz ZWWADCPEAOVREA-HTQZYQBOSA-N -1 3 196.206 -0.286 40 0 ABABHM CN1CCN(c2nccc(=O)[n-]2)CC1 5625570 132180934 /nfs/dbraw/zinc/18/09/34/132180934.db2.gz OOOIHLZHZWVJLM-UHFFFAOYSA-N -1 3 194.238 -0.478 40 0 ABABHM CN1C(=O)[C@@H](O)[N-]c2ncncc21 5600002 132181191 /nfs/dbraw/zinc/18/11/91/132181191.db2.gz ZBGAUULEZSORND-ZCFIWIBFSA-N -1 3 180.167 -0.817 40 0 ABABHM CN1C(=O)[C@H](O)[N-]c2ncncc21 5600003 132181289 /nfs/dbraw/zinc/18/12/89/132181289.db2.gz ZBGAUULEZSORND-LURJTMIESA-N -1 3 180.167 -0.817 40 0 ABABHM Nc1ccccc1[C@H](O)[C@@H](N)C(=O)[O-] 3040467 136407352 /nfs/dbraw/zinc/40/73/52/136407352.db2.gz ZWWADCPEAOVREA-SFYZADRCSA-N -1 3 196.206 -0.286 40 0 ABABHM O=c1[n-]c(=O)c2nnoc2[nH]1 1666582 342955581 /nfs/dbraw/zinc/95/55/81/342955581.db2.gz ITJQSCLZZPKXTF-UHFFFAOYSA-N -1 3 154.085 -0.988 40 0 ABABHM O=c1[n-]c2onnc2c(=O)[nH]1 1666582 342955582 /nfs/dbraw/zinc/95/55/82/342955582.db2.gz ITJQSCLZZPKXTF-UHFFFAOYSA-N -1 3 154.085 -0.988 40 0 ABABHM Cc1nc[nH]c1[C@H](N)C(=O)[O-] 5800377 343008618 /nfs/dbraw/zinc/00/86/18/343008618.db2.gz LIOPTBCOZGZWHL-BYPYZUCNSA-N -1 3 155.157 -0.197 40 0 ABABHM CC1=NC(=O)N[C@@H](NCCC(=O)[O-])C1 5497684 343003858 /nfs/dbraw/zinc/00/38/58/343003858.db2.gz GCEVODRFRXCRMM-ZCFIWIBFSA-N -1 3 199.210 -0.407 40 0 ABABHM CNC(=O)c1n[n-]c(=S)[nH]c1=O 6024802 343011195 /nfs/dbraw/zinc/01/11/95/343011195.db2.gz JLZKMRKDGIMJMQ-UHFFFAOYSA-N -1 3 186.196 -0.813 40 0 ABABHM Cc1nc[n-]c(=O)c1N 17062002 343046065 /nfs/dbraw/zinc/04/60/65/343046065.db2.gz GZUUWQMNQRGTAD-UHFFFAOYSA-N -1 3 125.131 -0.339 40 0 ABABHM Cc1nc2c(=O)[n-]cnc2[nH]1 17284322 343046473 /nfs/dbraw/zinc/04/64/73/343046473.db2.gz KHAZBQMTILVQFT-UHFFFAOYSA-N -1 3 150.141 -0.045 40 0 ABABHM CN1CCc2nc(NN)[n-]c(=O)c2C1 49474146 343275746 /nfs/dbraw/zinc/27/57/46/343275746.db2.gz GVFZESKTUOVZGO-UHFFFAOYSA-N -1 3 195.226 -0.957 40 0 ABABHM Cc1ncn(C[C@@H](N)C(=O)[O-])c1C 51928246 343296608 /nfs/dbraw/zinc/29/66/08/343296608.db2.gz XMMDSNBWPGRSGJ-SSDOTTSWSA-N -1 3 183.211 -0.088 40 0 ABABHM CS(=O)(=O)Cc1nccc(=O)[n-]1 52788574 343307117 /nfs/dbraw/zinc/30/71/17/343307117.db2.gz JROACTTXODHCSI-UHFFFAOYSA-N -1 3 188.208 -0.686 40 0 ABABHM C/C=C/[S@](=O)C[C@H](N)C(=O)[O-] 1531055 166066911 /nfs/dbraw/zinc/06/69/11/166066911.db2.gz OKYHUOHBRKWCQJ-SXNIOALKSA-N -1 3 177.225 -0.319 40 0 in-vitro ABABHM C/C=C/[S@@](=O)C[C@H](N)C(=O)[O-] 4097508 166067241 /nfs/dbraw/zinc/06/72/41/166067241.db2.gz OKYHUOHBRKWCQJ-UUEXCLNXSA-N -1 3 177.225 -0.319 40 0 in-vitro ABABHM C=CC(=O)[N-]C(=N)NC#N 1588525 166153730 /nfs/dbraw/zinc/15/37/30/166153730.db2.gz CADVGKZQAHRVJF-UHFFFAOYSA-N -1 3 138.130 -0.706 40 0 ABABHM CC(=O)N1C(=O)[N-]C(=O)C1(C)C 864342 166255930 /nfs/dbraw/zinc/25/59/30/166255930.db2.gz WTOCSVCDHNWXCQ-UHFFFAOYSA-N -1 3 170.168 -0.137 40 0 ABABHM CC(=O)NCc1nc(C)cc(=O)[n-]1 85398997 166277261 /nfs/dbraw/zinc/27/72/61/166277261.db2.gz RFNPAJMKCOVSRV-UHFFFAOYSA-N -1 3 181.195 -0.286 40 0 ABABHM CC(=O)N[C@@H]1CCN(CC(=O)[O-])C1 79418147 166281301 /nfs/dbraw/zinc/28/13/01/166281301.db2.gz PAFLTNNOZYAEJL-SSDOTTSWSA-N -1 3 186.211 -0.719 40 0 ABABHM CC(=O)N[C@H]1CCN(CC(=O)[O-])C1 79418151 166282756 /nfs/dbraw/zinc/28/27/56/166282756.db2.gz PAFLTNNOZYAEJL-ZETCQYMHSA-N -1 3 186.211 -0.719 40 0 ABABHM CC(=O)[N-]c1nc(=O)n2cc[nH]c2n1 1579997 166285931 /nfs/dbraw/zinc/28/59/31/166285931.db2.gz IGQYCIWNGIHISO-UHFFFAOYSA-N -1 3 193.166 -0.624 40 0 ABABHM CC(=O)OCc1c[nH]c(=O)[n-]c1=O 2573358 166288272 /nfs/dbraw/zinc/28/82/72/166288272.db2.gz ZCZLFOLDLIUNHA-UHFFFAOYSA-N -1 3 184.151 -0.874 40 0 ABABHM CC(=O)O[C@@H](C)[C@H](N)C(=O)[O-] 13519883 166290291 /nfs/dbraw/zinc/29/02/91/166290291.db2.gz GOVSRIMJZNIFHS-UCORVYFPSA-N -1 3 161.157 -0.650 40 0 ABABHM CC(=O)O[C@@H](C)[C@@H](N)C(=O)[O-] 13519877 166290422 /nfs/dbraw/zinc/29/04/22/166290422.db2.gz GOVSRIMJZNIFHS-WVZVXSGGSA-N -1 3 161.157 -0.650 40 0 ABABHM CC(=O)O[C@H](C)[C@@H](N)C(=O)[O-] 13519873 166293298 /nfs/dbraw/zinc/29/32/98/166293298.db2.gz GOVSRIMJZNIFHS-NQXXGFSBSA-N -1 3 161.157 -0.650 40 0 ABABHM CC(=O)Oc1ccc(=O)[n-]n1 8617519 166293360 /nfs/dbraw/zinc/29/33/60/166293360.db2.gz PKYYZITUNYMDRY-UHFFFAOYSA-N -1 3 154.125 -0.305 40 0 ABABHM CC(=O)[C@@H](N)CC(=O)[O-] 5434383 166297307 /nfs/dbraw/zinc/29/73/07/166297307.db2.gz GLBZTEXOKUGEES-BYPYZUCNSA-N -1 3 131.131 -0.623 40 0 in-vitro ABABHM CC(=O)[C@@H](N)CCC(=O)[O-] 5883700 166299256 /nfs/dbraw/zinc/29/92/56/166299256.db2.gz BEQNQQMUNXSRBI-YFKPBYRVSA-N -1 3 145.158 -0.233 40 0 in-vitro ABABHM CC(=O)[C@H](N)CCC(=O)[O-] 1873047 166308203 /nfs/dbraw/zinc/30/82/03/166308203.db2.gz BEQNQQMUNXSRBI-RXMQYKEDSA-N -1 3 145.158 -0.233 40 0 ABABHM CC(=O)[C@H](N)CC(=O)[O-] 5434359 166308249 /nfs/dbraw/zinc/30/82/49/166308249.db2.gz GLBZTEXOKUGEES-SCSAIBSYSA-N -1 3 131.131 -0.623 40 0 ABABHM CC(C)(CC(=O)[O-])NC(=O)CN 1737814 166392120 /nfs/dbraw/zinc/39/21/20/166392120.db2.gz NVAVVYXMIJJLPX-UHFFFAOYSA-N -1 3 174.200 -0.685 40 0 ABABHM CCC[C@@H](O)Cc1c[nH]c(=O)[n-]c1=O 5785619 167049547 /nfs/dbraw/zinc/04/95/47/167049547.db2.gz RBRLRYIYGRWUQK-SSDOTTSWSA-N -1 3 198.222 -0.233 40 0 ABABHM CCC[C@@]1(CO)NC(=O)[N-]C1=O 1600207 167061568 /nfs/dbraw/zinc/06/15/68/167061568.db2.gz LYSBWKUEAMXFCD-ZETCQYMHSA-N -1 3 172.184 -0.643 40 0 ABABHM CCC[C@H](O)Cc1c[nH]c(=O)[n-]c1=O 1720640 167084428 /nfs/dbraw/zinc/08/44/28/167084428.db2.gz RBRLRYIYGRWUQK-ZETCQYMHSA-N -1 3 198.222 -0.233 40 0 ABABHM CCC[C@]1(CO)NC(=O)[N-]C1=O 5743082 167097752 /nfs/dbraw/zinc/09/77/52/167097752.db2.gz LYSBWKUEAMXFCD-SSDOTTSWSA-N -1 3 172.184 -0.643 40 0 ABABHM CCCc1c(N)[nH]c(=O)[n-]c1=O 330393 167100510 /nfs/dbraw/zinc/10/05/10/167100510.db2.gz NCULTSSVNKTAEK-UHFFFAOYSA-N -1 3 169.184 -0.402 40 0 ABABHM CCN(CC)c1c[nH]c(=O)[n-]c1=O 231564 167173998 /nfs/dbraw/zinc/17/39/98/167173998.db2.gz QJNAQOWKHVJJHZ-UHFFFAOYSA-N -1 3 183.211 -0.091 40 0 ABABHM CCN1CC(=O)[N-]C1=O 32154965 167197111 /nfs/dbraw/zinc/19/71/11/167197111.db2.gz JYEMHOTUCUFTLO-UHFFFAOYSA-N -1 3 128.131 -0.442 40 0 ABABHM CCN1CCc2nc(N)[n-]c(=O)c2C1 49474140 167224283 /nfs/dbraw/zinc/22/42/83/167224283.db2.gz IVTCBDJMYOUHST-UHFFFAOYSA-N -1 3 194.238 -0.270 40 0 ABABHM CC[N-]S(=O)(=O)c1cn(C)cn1 52096205 167280901 /nfs/dbraw/zinc/28/09/01/167280901.db2.gz VUNIKKRBZFXFNB-UHFFFAOYSA-N -1 3 189.240 -0.282 40 0 ABABHM CCNc1[nH]c(=O)[n-]c(=O)c1N=O 4085853 167304472 /nfs/dbraw/zinc/30/44/72/167304472.db2.gz JQTRTZWLFIPTEK-UHFFFAOYSA-N -1 3 184.155 -0.107 40 0 ABABHM CCNc1[nH]c(=O)[n-]c(=O)c1N 72221058 167305140 /nfs/dbraw/zinc/30/51/40/167305140.db2.gz SYRPIBGPIYYLPK-UHFFFAOYSA-N -1 3 170.172 -0.923 40 0 ABABHM CCNc1c[nH]c(=O)[n-]c1=O 1670525 167306821 /nfs/dbraw/zinc/30/68/21/167306821.db2.gz IJUUBHIVICKRRT-UHFFFAOYSA-N -1 3 155.157 -0.505 40 0 ABABHM CCOC(=O)Cc1cnn[n-]1 146781090 167338716 /nfs/dbraw/zinc/33/87/16/167338716.db2.gz FDNUSDNNHATIKL-UHFFFAOYSA-N -1 3 155.157 -0.090 40 0 ABABHM CCOC(=O)Cc1c[n-]nn1 146781090 167338720 /nfs/dbraw/zinc/33/87/20/167338720.db2.gz FDNUSDNNHATIKL-UHFFFAOYSA-N -1 3 155.157 -0.090 40 0 ABABHM CCOC(=O)Cc1cn[n-]n1 146781090 167338723 /nfs/dbraw/zinc/33/87/23/167338723.db2.gz FDNUSDNNHATIKL-UHFFFAOYSA-N -1 3 155.157 -0.090 40 0 ABABHM CCOC(=O)Cc1n[n-]c(CO)n1 95532225 167339367 /nfs/dbraw/zinc/33/93/67/167339367.db2.gz BYOHNADNVWZACK-UHFFFAOYSA-N -1 3 185.183 -0.597 40 0 ABABHM CCOC(=O)Cc1nnc(CO)[n-]1 95532225 167339370 /nfs/dbraw/zinc/33/93/70/167339370.db2.gz BYOHNADNVWZACK-UHFFFAOYSA-N -1 3 185.183 -0.597 40 0 ABABHM CCOC(=O)Cc1nc(CO)n[n-]1 95532225 167339372 /nfs/dbraw/zinc/33/93/72/167339372.db2.gz BYOHNADNVWZACK-UHFFFAOYSA-N -1 3 185.183 -0.597 40 0 ABABHM CCOC(=O)[C@@H]1C(=O)[N-]C(=O)N1C 2035116 167351589 /nfs/dbraw/zinc/35/15/89/167351589.db2.gz YHOFYWDNGGYTRO-BYPYZUCNSA-N -1 3 186.167 -0.900 40 0 ABABHM CCOC(=O)[C@H]1C(=O)[N-]C(=O)N1C 1743280 167362250 /nfs/dbraw/zinc/36/22/50/167362250.db2.gz YHOFYWDNGGYTRO-SCSAIBSYSA-N -1 3 186.167 -0.900 40 0 ABABHM CCOC(=O)c1cc(=O)[n-]c(N)n1 17301736 167368795 /nfs/dbraw/zinc/36/87/95/167368795.db2.gz LIUOLFOJUPDQMX-UHFFFAOYSA-N -1 3 183.167 -0.471 40 0 ABABHM CCOC(=O)c1cc(=O)[n-]n1C 32298796 167369998 /nfs/dbraw/zinc/36/99/98/167369998.db2.gz YMBWWRQULHMZBY-UHFFFAOYSA-N -1 3 170.168 -0.110 40 0 ABABHM CCOC[C@H](N)C(=O)[O-] 13545971 167396704 /nfs/dbraw/zinc/39/67/04/167396704.db2.gz AFGCRUGTZPDWSF-BYPYZUCNSA-N -1 3 133.147 -0.565 40 0 in-vitro ABABHM C[N-]S(=O)(=O)c1cn(C)cn1 52096204 168027684 /nfs/dbraw/zinc/02/76/84/168027684.db2.gz RSVXVVCNLOKYSE-UHFFFAOYSA-N -1 3 175.213 -0.672 40 0 ABABHM CNc1cc(=O)[n-]cn1 17040194 168062583 /nfs/dbraw/zinc/06/25/83/168062583.db2.gz OMVCZENBLPMWSA-UHFFFAOYSA-N -1 3 125.131 -0.188 40 0 ABABHM CNc1nc(COC)cc(=O)[n-]1 51699142 168069708 /nfs/dbraw/zinc/06/97/08/168069708.db2.gz MKCQZNLLGIMQRM-UHFFFAOYSA-N -1 3 169.184 -0.042 40 0 ABABHM CNc1nc(=O)[n-]cc1F 1606757 168070496 /nfs/dbraw/zinc/07/04/96/168070496.db2.gz HHCIGERYCJXKQX-UHFFFAOYSA-N -1 3 143.121 -0.049 40 0 ABABHM CNc1nc[n-]c(=O)c1N 8466527 168071763 /nfs/dbraw/zinc/07/17/63/168071763.db2.gz FEQOQKWDIPJOQQ-UHFFFAOYSA-N -1 3 140.146 -0.606 40 0 ABABHM CNc1ncc(CNCC(=O)[O-])cn1 62717500 168072132 /nfs/dbraw/zinc/07/21/32/168072132.db2.gz AKMCCVMJAABOEC-UHFFFAOYSA-N -1 3 196.210 -0.308 40 0 ABABHM COC(=O)C1CC2(C1)NC(=O)[N-]C2=O 217723873 168083535 /nfs/dbraw/zinc/08/35/35/168083535.db2.gz SDCPUXMCYLFOGN-UHFFFAOYSA-N -1 3 198.178 -0.852 40 0 ABABHM COC(=O)CCc1cnc[n-]c1=O 226106694 168088707 /nfs/dbraw/zinc/08/87/07/168088707.db2.gz AZPQSBAYPFRGHV-UHFFFAOYSA-N -1 3 182.179 -0.125 40 0 ABABHM COC(=O)C[C@@](C)(N)C(=O)[O-] 17536825 168095790 /nfs/dbraw/zinc/09/57/90/168095790.db2.gz JIWFYHKYZKFSCR-ZCFIWIBFSA-N -1 3 161.157 -0.649 40 0 ABABHM COC(=O)Cc1nc[n-]c1C(=O)OC 5424701 168096615 /nfs/dbraw/zinc/09/66/15/168096615.db2.gz VWEGSUGWGOBEMJ-UHFFFAOYSA-N -1 3 198.178 -0.088 40 0 ABABHM COC(=O)Cc1[n-]cnc1C(=O)OC 5424701 168096616 /nfs/dbraw/zinc/09/66/16/168096616.db2.gz VWEGSUGWGOBEMJ-UHFFFAOYSA-N -1 3 198.178 -0.088 40 0 ABABHM COC(=O)Cc1[n-]ncc1C(=O)OC 5502801 168096834 /nfs/dbraw/zinc/09/68/34/168096834.db2.gz PFAQGBLVEIDXDZ-UHFFFAOYSA-N -1 3 198.178 -0.088 40 0 ABABHM COC(=O)C[C@](C)(N)C(=O)[O-] 17536827 168097379 /nfs/dbraw/zinc/09/73/79/168097379.db2.gz JIWFYHKYZKFSCR-LURJTMIESA-N -1 3 161.157 -0.649 40 0 ABABHM COC(=O)Cc1cnc[n-]c1=O 26470823 168098414 /nfs/dbraw/zinc/09/84/14/168098414.db2.gz LTACCNDJLQERCP-UHFFFAOYSA-N -1 3 168.152 -0.515 40 0 ABABHM COC([O-])=NC=O 66339790 168102856 /nfs/dbraw/zinc/10/28/56/168102856.db2.gz PAEQHBLXMXRMEA-UHFFFAOYSA-N -1 3 103.077 -0.501 40 0 ABABHM COC(=O)[N-]C=O 66339790 168102858 /nfs/dbraw/zinc/10/28/58/168102858.db2.gz PAEQHBLXMXRMEA-UHFFFAOYSA-N -1 3 103.077 -0.501 40 0 ABABHM COC(=O)Nc1c[nH]c(=O)[n-]c1=O 1668809 168103913 /nfs/dbraw/zinc/10/39/13/168103913.db2.gz PPILFUAXNLFLCC-UHFFFAOYSA-N -1 3 185.139 -0.759 40 0 ABABHM COC(=O)c1c([O-])ccn(C)c1=O 116075860 168126612 /nfs/dbraw/zinc/12/66/12/168126612.db2.gz WGVJBUNCLUARHW-UHFFFAOYSA-N -1 3 183.163 -0.123 40 0 ABABHM COC(=O)c1c[n-]nc1CC(N)=O 5502880 168135721 /nfs/dbraw/zinc/13/57/21/168135721.db2.gz GTTRAVAXCRQYMB-UHFFFAOYSA-N -1 3 183.167 -0.776 40 0 ABABHM COC(=O)c1cn[n-]c1CC(N)=O 5502880 168135722 /nfs/dbraw/zinc/13/57/22/168135722.db2.gz GTTRAVAXCRQYMB-UHFFFAOYSA-N -1 3 183.167 -0.776 40 0 ABABHM COC(=O)c1nc[n-]c1CC(N)=O 104580266 168136800 /nfs/dbraw/zinc/13/68/00/168136800.db2.gz GITIHRSWGFMTBJ-UHFFFAOYSA-N -1 3 183.167 -0.776 40 0 ABABHM COC(C)(C)[C@@H](N)C(=O)[O-] 2045134 168140906 /nfs/dbraw/zinc/14/09/06/168140906.db2.gz RDBBJCUJCNMAAF-BYPYZUCNSA-N -1 3 147.174 -0.177 40 0 ABABHM COC(C)(C)[C@H](N)C(=O)[O-] 1677635 168141453 /nfs/dbraw/zinc/14/14/53/168141453.db2.gz RDBBJCUJCNMAAF-SCSAIBSYSA-N -1 3 147.174 -0.177 40 0 ABABHM COC(OC)[C@@]1(C)NC(=O)[N-]C1=O 1602394 168142417 /nfs/dbraw/zinc/14/24/17/168142417.db2.gz RTLVUUITPXLCBW-ZETCQYMHSA-N -1 3 188.183 -0.797 40 0 ABABHM COC(OC)[C@]1(C)NC(=O)[N-]C1=O 4429720 168142885 /nfs/dbraw/zinc/14/28/85/168142885.db2.gz RTLVUUITPXLCBW-SSDOTTSWSA-N -1 3 188.183 -0.797 40 0 ABABHM COC1(OC)CN[C@@H](C(=O)[O-])C1 1721180 168143845 /nfs/dbraw/zinc/14/38/45/168143845.db2.gz QMLZRVDTBFSZCM-RXMQYKEDSA-N -1 3 175.184 -0.578 40 0 ABABHM COC1(OC)CN[C@H](C(=O)[O-])C1 4972494 168143970 /nfs/dbraw/zinc/14/39/70/168143970.db2.gz QMLZRVDTBFSZCM-YFKPBYRVSA-N -1 3 175.184 -0.578 40 0 ABABHM COCC(N)(COC)C(=O)[O-] 4202819 168149928 /nfs/dbraw/zinc/14/99/28/168149928.db2.gz WDVZXRRARVJKFS-UHFFFAOYSA-N -1 3 163.173 -0.939 40 0 ABABHM COCCc1cnc(N)[n-]c1=O 85396631 168174896 /nfs/dbraw/zinc/17/48/96/168174896.db2.gz ASADSYOAEGXOPP-UHFFFAOYSA-N -1 3 169.184 -0.459 40 0 ABABHM COCCn1cc(F)c(=O)[n-]c1=O 1607462 168175999 /nfs/dbraw/zinc/17/59/99/168175999.db2.gz NADCYZJCBIBIQO-UHFFFAOYSA-N -1 3 188.158 -0.678 40 0 ABABHM COCCc1nccc(=O)[n-]1 42436346 168177030 /nfs/dbraw/zinc/17/70/30/168177030.db2.gz RUHAGRBIUPIGHU-UHFFFAOYSA-N -1 3 154.169 -0.041 40 0 ABABHM COCc1cc(=O)n2nc(N)[n-]c2n1 15081717 168195016 /nfs/dbraw/zinc/19/50/16/168195016.db2.gz TUCUMUIZGZZHSA-UHFFFAOYSA-N -1 3 195.182 -0.442 40 0 ABABHM CO[C@@H](C)[C@@]1(C)NC(=O)[N-]C1=O 1700493 168204345 /nfs/dbraw/zinc/20/43/45/168204345.db2.gz GNGORZNQRQXKQC-MHTLYPKNSA-N -1 3 172.184 -0.381 40 0 ABABHM CO[C@@H](C)[C@]1(C)NC(=O)[N-]C1=O 1700491 168204527 /nfs/dbraw/zinc/20/45/27/168204527.db2.gz GNGORZNQRQXKQC-FFWSUHOLSA-N -1 3 172.184 -0.381 40 0 ABABHM CO[C@@H](C)[C@H](N)C(=O)[O-] 1700275 168204752 /nfs/dbraw/zinc/20/47/52/168204752.db2.gz FYCWLJLGIAUCCL-IMJSIDKUSA-N -1 3 133.147 -0.567 40 0 ABABHM CO[C@@H]1CCN(CC(=O)[O-])C1 79390444 168207667 /nfs/dbraw/zinc/20/76/67/168207667.db2.gz SCRBWTUNKVHERJ-ZCFIWIBFSA-N -1 3 159.185 -0.208 40 0 ABABHM CO[C@H](C)[C@@]1(C)NC(=O)[N-]C1=O 1700494 168213132 /nfs/dbraw/zinc/21/31/32/168213132.db2.gz GNGORZNQRQXKQC-CLZZGJSISA-N -1 3 172.184 -0.381 40 0 ABABHM CO[C@H](C)[C@@H](N)C(=O)[O-] 1700278 168213461 /nfs/dbraw/zinc/21/34/61/168213461.db2.gz FYCWLJLGIAUCCL-QWWZWVQMSA-N -1 3 133.147 -0.567 40 0 in-vitro ABABHM CO[C@H](C)[C@]1(C)NC(=O)[N-]C1=O 1700492 168213871 /nfs/dbraw/zinc/21/38/71/168213871.db2.gz GNGORZNQRQXKQC-FBCQKBJTSA-N -1 3 172.184 -0.381 40 0 ABABHM CO[C@H]1CCN(CC(=O)[O-])C1 79390445 168217465 /nfs/dbraw/zinc/21/74/65/168217465.db2.gz SCRBWTUNKVHERJ-LURJTMIESA-N -1 3 159.185 -0.208 40 0 ABABHM COc1cc(C(=O)C(O)O)ccc1[O-] 1844453 168226737 /nfs/dbraw/zinc/22/67/37/168226737.db2.gz SGFVYAYEGJHREZ-UHFFFAOYSA-N -1 3 198.174 -0.106 40 0 in-vitro ABABHM COc1cc[n-]c(=O)n1 8619364 168243266 /nfs/dbraw/zinc/24/32/66/168243266.db2.gz BLYYQDFZPGAAQM-UHFFFAOYSA-N -1 3 126.115 -0.222 40 0 ABABHM COc1ccc(CNCC(=O)[O-])nn1 79436013 168250871 /nfs/dbraw/zinc/25/08/71/168250871.db2.gz BFKPSILAUYVGHT-UHFFFAOYSA-N -1 3 197.194 -0.341 40 0 ABABHM COc1nc2c(c(=O)[n-]1)CNCC2 95757291 168284664 /nfs/dbraw/zinc/28/46/64/168284664.db2.gz CVGXBKKCHGKMOG-UHFFFAOYSA-N -1 3 181.195 -0.164 40 0 ABABHM COc1nc[n+]([O-])c2nc[n-]c12 71255862 168286795 /nfs/dbraw/zinc/28/67/95/168286795.db2.gz ROMCRUJOMHFZHX-UHFFFAOYSA-N -1 3 166.140 -0.400 40 0 ABABHM COc1nc[n+]([O-])c2[n-]cnc12 71255862 168286798 /nfs/dbraw/zinc/28/67/98/168286798.db2.gz ROMCRUJOMHFZHX-UHFFFAOYSA-N -1 3 166.140 -0.400 40 0 ABABHM COc1ncc(CNCC(=O)[O-])cn1 218749670 168287125 /nfs/dbraw/zinc/28/71/25/168287125.db2.gz KPDUCJRHNBLEKU-UHFFFAOYSA-N -1 3 197.194 -0.341 40 0 ABABHM CSCc1cc(=O)[n-]c(=O)[nH]1 6019772 168304854 /nfs/dbraw/zinc/30/48/54/168304854.db2.gz UFFDUWYBBNRDNJ-UHFFFAOYSA-N -1 3 172.209 -0.074 40 0 ABABHM CSc1cc(=O)[n-]c(=O)[nH]1 1642485 168309057 /nfs/dbraw/zinc/30/90/57/168309057.db2.gz MFDUYUIZAXTYLB-UHFFFAOYSA-N -1 3 158.182 -0.215 40 0 ABABHM CSc1c[nH]c(=O)[n-]c1=O 1685090 168309828 /nfs/dbraw/zinc/30/98/28/168309828.db2.gz HIDROJVLHKPMPH-UHFFFAOYSA-N -1 3 158.182 -0.215 40 0 ABABHM CSc1nnc(=O)[n-]c1NN 16951495 168317345 /nfs/dbraw/zinc/31/73/45/168317345.db2.gz DTFCVZBKCKZVGO-UHFFFAOYSA-N -1 3 173.201 -0.415 40 0 ABABHM C[C@@H](N)C(=O)N1CCC[C@@H]1C(=O)[O-] 1637977 168358505 /nfs/dbraw/zinc/35/85/05/168358505.db2.gz WPWUFUBLGADILS-PHDIDXHHSA-N -1 3 186.211 -0.591 40 0 endogenous,in-man ABABHM C[C@@H]([NH3+])CP(=O)([O-])[O-] 16951460 168364789 /nfs/dbraw/zinc/36/47/89/168364789.db2.gz VJKULOSOYPRBSS-GSVOUGTGSA-N -1 3 139.091 -0.489 40 0 ABABHM C[C@@H](N)c1n[nH]c(CC(=O)[O-])n1 39570910 168372062 /nfs/dbraw/zinc/37/20/62/168372062.db2.gz CJWFEFUSFJUUIK-GSVOUGTGSA-N -1 3 170.172 -0.549 40 0 ABABHM C[C@@H](NCc1cnc(N)nc1)C(=O)[O-] 62717421 168384529 /nfs/dbraw/zinc/38/45/29/168384529.db2.gz AMOAMUOYASYMFQ-RXMQYKEDSA-N -1 3 196.210 -0.379 40 0 ABABHM C[C@](O)([C@H](N)C(=O)[O-])C(F)(F)F 16159592 168683125 /nfs/dbraw/zinc/68/31/25/168683125.db2.gz RSCUBJJIMXDWHW-FONMRSAGSA-N -1 3 187.117 -0.288 40 0 ABABHM Cc1nc2c(nnn2C)c(=O)[n-]1 40227588 168947828 /nfs/dbraw/zinc/94/78/28/168947828.db2.gz RSXKYBHZQHQQGD-UHFFFAOYSA-N -1 3 165.156 -0.228 40 0 ABABHM Cc1nc2nncn2c(=O)[n-]1 2508182 168947918 /nfs/dbraw/zinc/94/79/18/168947918.db2.gz ADZDZGHRGZAJMR-UHFFFAOYSA-N -1 3 151.129 -0.467 40 0 ABABHM Cc1nn(N)c(=S)[n-]1 27642990 168987357 /nfs/dbraw/zinc/98/73/57/168987357.db2.gz UAJLWSOIEAIYQD-UHFFFAOYSA-N -1 3 130.176 -0.037 40 0 ABABHM Cc1noc(C[N-]S(C)(=O)=O)n1 44455359 169000965 /nfs/dbraw/zinc/00/09/65/169000965.db2.gz AHFFUHCDBODWOG-UHFFFAOYSA-N -1 3 191.212 -0.573 40 0 ABABHM Cn1c(=O)[n-]c(=O)c2nccnc21 2577147 169029477 /nfs/dbraw/zinc/02/94/77/169029477.db2.gz UYKSIAWLPKJVJX-UHFFFAOYSA-N -1 3 178.151 -0.983 40 0 ABABHM Cn1nc(N)c2c(=O)cc[n-]c21 3852589 169062119 /nfs/dbraw/zinc/06/21/19/169062119.db2.gz GOGCOEARRNNICI-UHFFFAOYSA-N -1 3 164.168 -0.156 40 0 ABABHM Cn1[n-]cc(CN)c1=O 83267365 169062911 /nfs/dbraw/zinc/06/29/11/169062911.db2.gz MFILMPNBRWUDAA-UHFFFAOYSA-N -1 3 127.147 -0.416 40 0 ABABHM Cn1[n-]c([C@H]2CNCCO2)cc1=O 100653102 169062985 /nfs/dbraw/zinc/06/29/85/169062985.db2.gz WMNWYUUBQVGTJJ-SSDOTTSWSA-N -1 3 183.211 -0.213 40 0 ABABHM Cn1[n-]c([C@@H]2CNCCO2)cc1=O 100653100 169063368 /nfs/dbraw/zinc/06/33/68/169063368.db2.gz WMNWYUUBQVGTJJ-ZETCQYMHSA-N -1 3 183.211 -0.213 40 0 ABABHM Cn1nc2c(c1C(=O)[O-])CNCC2 84228397 169064173 /nfs/dbraw/zinc/06/41/73/169064173.db2.gz DIFMXCPRPDSJCP-UHFFFAOYSA-N -1 3 181.195 -0.236 40 0 ABABHM Cn1ncc2c(N)[n-]c(=O)nc21 1562310 169065738 /nfs/dbraw/zinc/06/57/38/169065738.db2.gz NYGARBBMYVANOC-UHFFFAOYSA-N -1 3 165.156 -0.761 40 0 ABABHM NC(=O)[C@@H](N)CCSCC(=O)[O-] 5828970 169159209 /nfs/dbraw/zinc/15/92/09/169159209.db2.gz OJSSDAWGBNMAMR-BYPYZUCNSA-N -1 3 192.240 -0.993 40 0 ABABHM NC(=O)SC[C@@H](N)C(=O)[O-] 1674755 169160020 /nfs/dbraw/zinc/16/00/20/169160020.db2.gz YOAUVDYBDJTJJP-UWTATZPHSA-N -1 3 164.186 -0.790 40 0 in-vitro ABABHM NC(=O)[C@H](N)CCSCC(=O)[O-] 1572344 169162894 /nfs/dbraw/zinc/16/28/94/169162894.db2.gz OJSSDAWGBNMAMR-SCSAIBSYSA-N -1 3 192.240 -0.993 40 0 ABABHM NC(=O)c1c[nH]c(=O)cc1[O-] 16970850 169163651 /nfs/dbraw/zinc/16/36/51/169163651.db2.gz ORASOOKDQIQMDZ-UHFFFAOYSA-N -1 3 154.125 -0.821 40 0 ABABHM NCC(=O)NC1(C(=O)[O-])CCCC1 1694067 169175394 /nfs/dbraw/zinc/17/53/94/169175394.db2.gz ZEQYPOKZOLIGPL-UHFFFAOYSA-N -1 3 186.211 -0.541 40 0 in-vitro ABABHM NC[C@@H](F)C[P@@H](=O)[O-] 40829484 169202429 /nfs/dbraw/zinc/20/24/29/169202429.db2.gz LJNUIEQATDYXJH-GSVOUGTGSA-N -1 3 141.082 -0.250 40 0 investigational ABABHM NC[C@@H](F)C[P@H](=O)[O-] 40829484 169202431 /nfs/dbraw/zinc/20/24/31/169202431.db2.gz LJNUIEQATDYXJH-GSVOUGTGSA-N -1 3 141.082 -0.250 40 0 investigational ABABHM NCc1cc(=O)[n-]c(N2CCCC2)n1 19291973 169218335 /nfs/dbraw/zinc/21/83/35/169218335.db2.gz NKUMKZFBNXYUKY-UHFFFAOYSA-N -1 3 194.238 -0.171 40 0 ABABHM NCc1cnc(C(=O)[O-])nc1 39057682 169227108 /nfs/dbraw/zinc/22/71/08/169227108.db2.gz DEOPSUKINBEBCT-UHFFFAOYSA-N -1 3 153.141 -0.367 40 0 ABABHM N[N-]S(=O)(=O)c1cccs1 2584081 169238084 /nfs/dbraw/zinc/23/80/84/169238084.db2.gz YIBACQHAKISWLZ-UHFFFAOYSA-N -1 3 178.238 -0.100 40 0 ABABHM NN=c1ncc(F)c[n-]1 34100877 169238518 /nfs/dbraw/zinc/23/85/18/169238518.db2.gz GBEDYDITEBFPGM-UHFFFAOYSA-N -1 3 128.110 -0.099 40 0 in-vitro ABABHM N[C@@H](C(=O)[O-])[C@@H](O)c1ccco1 1842902 169241429 /nfs/dbraw/zinc/24/14/29/169241429.db2.gz TXEGTYSYGFFYBY-RITPCOANSA-N -1 3 171.152 -0.275 40 0 ABABHM N[C@@H](C(=O)[O-])[C@H](O)c1ccco1 1842905 169241777 /nfs/dbraw/zinc/24/17/77/169241777.db2.gz TXEGTYSYGFFYBY-PHDIDXHHSA-N -1 3 171.152 -0.275 40 0 ABABHM N[C@@H](C(=O)[O-])[C@@H]1CC(Cl)=NO1 3871383 169242019 /nfs/dbraw/zinc/24/20/19/169242019.db2.gz QAWIHIJWNYOLBE-ZAFYKAAXSA-N -1 3 178.575 -0.261 40 0 in-vitro ABABHM N[C@@H](C(=O)[O-])[C@H]1CC(Cl)=NO1 3871382 169242586 /nfs/dbraw/zinc/24/25/86/169242586.db2.gz QAWIHIJWNYOLBE-VVJJHMBFSA-N -1 3 178.575 -0.261 40 0 in-vitro ABABHM N[C@@H](CC(=O)[O-])c1ncc[nH]1 39090792 169242858 /nfs/dbraw/zinc/24/28/58/169242858.db2.gz RJAYAGGLYRJZBY-BYPYZUCNSA-N -1 3 155.157 -0.116 40 0 ABABHM N[C@@H](CC(=O)[O-])N1CCOCC1 89211644 169242861 /nfs/dbraw/zinc/24/28/61/169242861.db2.gz PACBAEZKLAUIAR-ZCFIWIBFSA-N -1 3 174.200 -0.922 40 0 ABABHM N[C@@H](CC(=O)[O-])c1cncnc1 26895650 169243738 /nfs/dbraw/zinc/24/37/38/169243738.db2.gz AKGSTLPCCFCVSI-LURJTMIESA-N -1 3 167.168 -0.049 40 0 ABABHM N[C@@H](Cn1nccc1Cl)C(=O)[O-] 108300695 169247874 /nfs/dbraw/zinc/24/78/74/169247874.db2.gz ZTYIOPBOKZIGBQ-BYPYZUCNSA-N -1 3 189.602 -0.052 40 0 ABABHM [NH3+][C@@H](Cc1ccc([O-])cn1)C(=O)[O-] 5162021 169247906 /nfs/dbraw/zinc/24/79/06/169247906.db2.gz YOZSEGPJAXTSFZ-ZETCQYMHSA-N -1 3 182.179 -0.258 40 0 in-vitro ABABHM [NH3+][C@@H](Cc1c[n-][nH]c1=O)C(=O)[O-] 32302998 169248020 /nfs/dbraw/zinc/24/80/20/169248020.db2.gz FOWKNBOWBCHJMS-BYPYZUCNSA-N -1 3 171.156 -0.930 40 0 ABABHM N[C@@H](c1cccnc1)[C@H](O)C(=O)[O-] 26895665 169249571 /nfs/dbraw/zinc/24/95/71/169249571.db2.gz JPDSLQNCILYHCW-BQBZGAKWSA-N -1 3 182.179 -0.473 40 0 ABABHM N[C@@H](c1cccnc1)[C@@H](O)C(=O)[O-] 26895660 169250094 /nfs/dbraw/zinc/25/00/94/169250094.db2.gz JPDSLQNCILYHCW-NKWVEPMBSA-N -1 3 182.179 -0.473 40 0 ABABHM N[C@@](CO)(C(=O)[O-])c1ccccc1 1661392 169260880 /nfs/dbraw/zinc/26/08/80/169260880.db2.gz HFSABHOSMLOVOY-SECBINFHSA-N -1 3 181.191 -0.083 40 0 ABABHM N[C@H](C(=O)[O-])[C@@H](O)c1ccco1 1842899 169261860 /nfs/dbraw/zinc/26/18/60/169261860.db2.gz TXEGTYSYGFFYBY-WDSKDSINSA-N -1 3 171.152 -0.275 40 0 ABABHM N[C@H](C(=O)[O-])[C@H]1CC(Cl)=NO1 1481961 169262015 /nfs/dbraw/zinc/26/20/15/169262015.db2.gz QAWIHIJWNYOLBE-FONMRSAGSA-N -1 3 178.575 -0.261 40 0 in-vitro ABABHM N[C@H](C(=O)[O-])[C@H](O)c1ccco1 1842901 169262699 /nfs/dbraw/zinc/26/26/99/169262699.db2.gz TXEGTYSYGFFYBY-NTSWFWBYSA-N -1 3 171.152 -0.275 40 0 ABABHM N[C@H](CC(=O)[O-])N1CCOCC1 89211642 169263637 /nfs/dbraw/zinc/26/36/37/169263637.db2.gz PACBAEZKLAUIAR-LURJTMIESA-N -1 3 174.200 -0.922 40 0 ABABHM N[C@H](CC(=O)[O-])c1cncnc1 2387402 169264043 /nfs/dbraw/zinc/26/40/43/169264043.db2.gz AKGSTLPCCFCVSI-ZCFIWIBFSA-N -1 3 167.168 -0.049 40 0 ABABHM N[C@H](CC(=O)[O-])c1ncc[nH]1 39090791 169264264 /nfs/dbraw/zinc/26/42/64/169264264.db2.gz RJAYAGGLYRJZBY-SCSAIBSYSA-N -1 3 155.157 -0.116 40 0 ABABHM [NH3+][C@H](Cc1c[n-][nH]c1=O)C(=O)[O-] 83271629 169267558 /nfs/dbraw/zinc/26/75/58/169267558.db2.gz FOWKNBOWBCHJMS-SCSAIBSYSA-N -1 3 171.156 -0.930 40 0 ABABHM [NH3+][C@H](Cc1ccc([O-])cn1)C(=O)[O-] 13282575 169268833 /nfs/dbraw/zinc/26/88/33/169268833.db2.gz YOZSEGPJAXTSFZ-SSDOTTSWSA-N -1 3 182.179 -0.258 40 0 ABABHM N[C@H](Cn1nccc1Cl)C(=O)[O-] 108300698 169269147 /nfs/dbraw/zinc/26/91/47/169269147.db2.gz ZTYIOPBOKZIGBQ-SCSAIBSYSA-N -1 3 189.602 -0.052 40 0 ABABHM N[C@H](c1cccnc1)[C@@H](O)C(=O)[O-] 8700686 169269287 /nfs/dbraw/zinc/26/92/87/169269287.db2.gz JPDSLQNCILYHCW-RNFRBKRXSA-N -1 3 182.179 -0.473 40 0 ABABHM N[C@H](c1cccnc1)[C@H](O)C(=O)[O-] 26895663 169269759 /nfs/dbraw/zinc/26/97/59/169269759.db2.gz JPDSLQNCILYHCW-RQJHMYQMSA-N -1 3 182.179 -0.473 40 0 ABABHM N[C@](CO)(C(=O)[O-])c1ccccc1 2048577 169280304 /nfs/dbraw/zinc/28/03/04/169280304.db2.gz HFSABHOSMLOVOY-VIFPVBQESA-N -1 3 181.191 -0.083 40 0 ABABHM Nc1c(NCC2CC2)[nH]c(=O)[n-]c1=O 72221060 169283087 /nfs/dbraw/zinc/28/30/87/169283087.db2.gz ODFAKUGDXZPCFI-UHFFFAOYSA-N -1 3 196.210 -0.533 40 0 ABABHM Nc1c(NC2CC2)[nH]c(=O)[n-]c1=O 72221059 169283504 /nfs/dbraw/zinc/28/35/04/169283504.db2.gz MNVIPOGMBYTJFC-UHFFFAOYSA-N -1 3 182.183 -0.780 40 0 ABABHM Nc1cc(O)c2nnnc-2[n-]1 1704740 169287772 /nfs/dbraw/zinc/28/77/72/169287772.db2.gz IMDJDHHUQPQHNS-UHFFFAOYSA-N -1 3 151.129 -0.359 40 0 ABABHM Nc1cc2[n-]nnc2c(=O)[nH]1 8659459 169289150 /nfs/dbraw/zinc/28/91/50/169289150.db2.gz TXTUCYSPHWJAEK-UHFFFAOYSA-N -1 3 151.129 -0.772 40 0 ABABHM Nc1cc2nn[n-]c2c(=O)[nH]1 8659459 169289151 /nfs/dbraw/zinc/28/91/51/169289151.db2.gz TXTUCYSPHWJAEK-UHFFFAOYSA-N -1 3 151.129 -0.772 40 0 ABABHM Nc1ccc(C(=O)[O-])c(N)n1 39066311 169291782 /nfs/dbraw/zinc/29/17/82/169291782.db2.gz YTJMLBGHXQRLCA-UHFFFAOYSA-N -1 3 153.141 -0.056 40 0 ABABHM Nc1cccc(S(N)(=O)=O)c1[O-] 39053994 169296420 /nfs/dbraw/zinc/29/64/20/169296420.db2.gz NCEQZOSYJADYDH-UHFFFAOYSA-N -1 3 188.208 -0.378 40 0 in-vitro ABABHM Nc1nc(=S)[n-]c(N)c1N 5161600 169304358 /nfs/dbraw/zinc/30/43/58/169304358.db2.gz FLMUXLUXSRKQID-UHFFFAOYSA-N -1 3 157.202 -0.114 40 0 ABABHM Nc1[n-]c(=O)nc2[nH]ccc12 39048549 169305159 /nfs/dbraw/zinc/30/51/59/169305159.db2.gz IJOIJRLXVJYPIF-UHFFFAOYSA-N -1 3 150.141 -0.167 40 0 ABABHM Nc1nc(CF)cc(=O)[n-]1 17289384 169305566 /nfs/dbraw/zinc/30/55/66/169305566.db2.gz XTQWOAPXKGZVAP-UHFFFAOYSA-N -1 3 143.121 -0.178 40 0 ABABHM Nc1nc2nc(=O)[n-]c-2c(N)[nH]1 100093000 169306109 /nfs/dbraw/zinc/30/61/09/169306109.db2.gz LREVGBUCKQNOFO-UHFFFAOYSA-N -1 3 166.144 -0.777 40 0 in-vitro ABABHM Nc1nc2c(c(=O)[n-]1)CCCN2 17324969 169306877 /nfs/dbraw/zinc/30/68/77/169306877.db2.gz PRQFDDYAWVNJMM-UHFFFAOYSA-N -1 3 166.184 -0.290 40 0 ABABHM Nc1nc2no[n-]c-2n1 40175434 169307607 /nfs/dbraw/zinc/30/76/07/169307607.db2.gz GKDHWTNWPZVCGJ-UHFFFAOYSA-N -1 3 125.091 -0.472 40 0 ABABHM Nc1nc2nonc2[n-]1 40175434 169307608 /nfs/dbraw/zinc/30/76/08/169307608.db2.gz GKDHWTNWPZVCGJ-UHFFFAOYSA-N -1 3 125.091 -0.472 40 0 ABABHM Nc1nc2c(=O)[n-]cnc2[nH]1 4429564 169307722 /nfs/dbraw/zinc/30/77/22/169307722.db2.gz NVDXOOZGKFFGDJ-UHFFFAOYSA-N -1 3 151.129 -0.772 40 0 in-vitro ABABHM Nc1nc(=O)c2sc(N)nc2[n-]1 13471724 169307726 /nfs/dbraw/zinc/30/77/26/169307726.db2.gz QWAUZOMMNINGON-UHFFFAOYSA-N -1 3 183.196 -0.456 40 0 in-vitro ABABHM Nc1ncc(CNCCC(=O)[O-])cn1 62717417 169308221 /nfs/dbraw/zinc/30/82/21/169308221.db2.gz UUJRIRTUORXLCH-UHFFFAOYSA-N -1 3 196.210 -0.377 40 0 ABABHM Nc1ncc(CNCC(=O)[O-])cn1 62717416 169308371 /nfs/dbraw/zinc/30/83/71/169308371.db2.gz OTCVHSPPYSSRAT-UHFFFAOYSA-N -1 3 182.183 -0.767 40 0 ABABHM Nc1nnc2c(=O)[n-]cnc2n1 17013006 169311418 /nfs/dbraw/zinc/31/14/18/169311418.db2.gz PFJPDRAVWZJMQV-UHFFFAOYSA-N -1 3 164.128 -0.897 40 0 ABABHM O=C([O-])CNCc1cnccn1 54765758 169341074 /nfs/dbraw/zinc/34/10/74/169341074.db2.gz SOWAZENJYOGXNP-UHFFFAOYSA-N -1 3 167.168 -0.349 40 0 ABABHM O=C([O-])[C@@H]1CNCCC1=O 22015618 169348972 /nfs/dbraw/zinc/34/89/72/169348972.db2.gz WVTNKCOAFNRABI-SCSAIBSYSA-N -1 3 143.142 -0.750 40 0 ABABHM O=C([O-])[C@H]1CNCCC1=O 22015623 169353366 /nfs/dbraw/zinc/35/33/66/169353366.db2.gz WVTNKCOAFNRABI-BYPYZUCNSA-N -1 3 143.142 -0.750 40 0 ABABHM O=C(S)C(=O)Cc1cnn[n-]1 4879756 169361813 /nfs/dbraw/zinc/36/18/13/169361813.db2.gz QVTNHMFFPNMHHT-UHFFFAOYSA-N -1 3 171.181 -0.627 40 0 ABABHM O=C(S)C(=O)Cc1c[n-]nn1 4879756 169361814 /nfs/dbraw/zinc/36/18/14/169361814.db2.gz QVTNHMFFPNMHHT-UHFFFAOYSA-N -1 3 171.181 -0.627 40 0 ABABHM O=C(S)C(=O)Cc1cn[n-]n1 4879756 169361815 /nfs/dbraw/zinc/36/18/15/169361815.db2.gz QVTNHMFFPNMHHT-UHFFFAOYSA-N -1 3 171.181 -0.627 40 0 ABABHM O=C1CCn2nnnc2[N-]1 1427446 169377225 /nfs/dbraw/zinc/37/72/25/169377225.db2.gz DWICYALKIUOTFH-UHFFFAOYSA-N -1 3 139.118 -0.985 40 0 ABABHM O=C1C[N-]c2nonc2N1 18531640 169378468 /nfs/dbraw/zinc/37/84/68/169378468.db2.gz IRBZJINJGMFYQD-UHFFFAOYSA-N -1 3 140.102 -0.566 40 0 ABABHM O=C1Cc2c(nc[n-]c2=O)N1 16939872 169384264 /nfs/dbraw/zinc/38/42/64/169384264.db2.gz HFLJNJVQYVKUOL-UHFFFAOYSA-N -1 3 151.125 -0.736 40 0 ABABHM O=c1[n-]cc2[nH]ccn12 72206919 169388257 /nfs/dbraw/zinc/38/82/57/169388257.db2.gz LQLJMQISJPLSON-UHFFFAOYSA-N -1 3 123.115 -0.046 40 0 ABABHM O=C1OCCn2[n-]c(=O)cc21 39136757 169391047 /nfs/dbraw/zinc/39/10/47/169391047.db2.gz XMAZMUFUANBEAE-UHFFFAOYSA-N -1 3 154.125 -0.653 40 0 ABABHM O=c1[n-]cnc2c1ncn2CCO 18211909 169417586 /nfs/dbraw/zinc/41/75/86/169417586.db2.gz ABRQSAMTUHCYEW-UHFFFAOYSA-N -1 3 180.167 -0.888 40 0 ABABHM O=C1[N-]C(=O)C(=S)CN1 1680613 169417748 /nfs/dbraw/zinc/41/77/48/169417748.db2.gz MIHCRNZMESVPJI-UHFFFAOYSA-N -1 3 144.155 -0.648 40 0 ABABHM [O-]c1cnc(CCO)nc1 96361369 169430683 /nfs/dbraw/zinc/43/06/83/169430683.db2.gz ORAHPHTUHGWKSN-UHFFFAOYSA-N -1 3 140.142 -0.283 40 0 ABABHM O=C1[N-]C(=O)[C@H](c2cccnc2)N1 2041730 171003989 /nfs/dbraw/zinc/00/39/89/171003989.db2.gz NVIRPUHCJSOWIF-LURJTMIESA-N -1 3 177.163 -0.038 40 0 ABABHM CN(C)CCOC(=O)CCC(=O)[O-] 2684083 171008693 /nfs/dbraw/zinc/00/86/93/171008693.db2.gz UNZHTDWDYPKUFZ-UHFFFAOYSA-N -1 3 189.211 -0.044 40 0 ABABHM O=C1N=CC2(N=N2)C(=O)[N-]1 4786960 171014113 /nfs/dbraw/zinc/01/41/13/171014113.db2.gz BOWIZAVNFSIIDC-UHFFFAOYSA-N -1 3 138.086 -0.531 40 0 ABABHM O=C1[N-]C(=O)C(F)(F)[C@H](F)N1 5510599 171017161 /nfs/dbraw/zinc/01/71/61/171017161.db2.gz HPZYLAMUYHXEFQ-PVQJCKRUSA-N -1 3 168.074 -0.243 40 0 ABABHM O=C1[N-][C@@H](F)C(F)(F)C(=O)N1 5510599 171017163 /nfs/dbraw/zinc/01/71/63/171017163.db2.gz HPZYLAMUYHXEFQ-PVQJCKRUSA-N -1 3 168.074 -0.243 40 0 ABABHM O=c1c[n+](-c2ccc([O-])cc2)[n-]o1 6536255 171020779 /nfs/dbraw/zinc/02/07/79/171020779.db2.gz ZMCINGZJRHQWCB-UHFFFAOYSA-O -1 3 179.155 -0.050 40 0 ABABHM [O-]N=c1[nH]c[n+]([O-])c2[nH]cnc12 8628643 171022306 /nfs/dbraw/zinc/02/23/06/171022306.db2.gz BOIGWLWXQNRWGD-UHFFFAOYSA-N -1 3 167.128 -0.608 40 0 ABABHM O=C1[N-]C(=O)[C@@H](c2cccnc2)N1 15042390 171029137 /nfs/dbraw/zinc/02/91/37/171029137.db2.gz NVIRPUHCJSOWIF-ZCFIWIBFSA-N -1 3 177.163 -0.038 40 0 ABABHM O=C1[N-]C(=O)C(F)(F)[C@@H](F)N1 16137376 171030211 /nfs/dbraw/zinc/03/02/11/171030211.db2.gz HPZYLAMUYHXEFQ-SFOWXEAESA-N -1 3 168.074 -0.243 40 0 ABABHM O=C1[N-][C@H](F)C(F)(F)C(=O)N1 16137376 171030213 /nfs/dbraw/zinc/03/02/13/171030213.db2.gz HPZYLAMUYHXEFQ-SFOWXEAESA-N -1 3 168.074 -0.243 40 0 ABABHM O=c1nc2nc[n-]c(=O)c2c[nH]1 16383634 171030487 /nfs/dbraw/zinc/03/04/87/171030487.db2.gz LRRVYKHKXXOIAP-UHFFFAOYSA-N -1 3 164.124 -0.169 40 0 ABABHM NC(=O)c1n[n-]c(=S)[nH]c1=O 16939458 171031019 /nfs/dbraw/zinc/03/10/19/171031019.db2.gz LBLWADNJAPKIQI-UHFFFAOYSA-N -1 3 172.169 -0.661 40 0 ABABHM NC(=O)c1nnc(=S)[nH]c1[O-] 16939458 171031021 /nfs/dbraw/zinc/03/10/21/171031021.db2.gz LBLWADNJAPKIQI-UHFFFAOYSA-N -1 3 172.169 -0.661 40 0 ABABHM O=C1[N-]C(=O)[C@@H](C2CC2)N1 23848319 171043049 /nfs/dbraw/zinc/04/30/49/171043049.db2.gz CCRXXRHQPBPSTC-SCSAIBSYSA-N -1 3 140.142 -0.396 40 0 ABABHM O=C1[N-]C(=O)[C@H](C2CC2)N1 23848316 171043388 /nfs/dbraw/zinc/04/33/88/171043388.db2.gz CCRXXRHQPBPSTC-BYPYZUCNSA-N -1 3 140.142 -0.396 40 0 ABABHM O=c1cc(C(O)O)[nH]c(=S)[n-]1 39953726 171079556 /nfs/dbraw/zinc/07/95/56/171079556.db2.gz UTBBOUUTFUATQY-UHFFFAOYSA-N -1 3 174.181 -0.172 40 0 ABABHM O=C1[N-]C(=O)[C@H](c2ccncc2)N1 45202085 171092595 /nfs/dbraw/zinc/09/25/95/171092595.db2.gz MNMSEFPXDXCURY-LURJTMIESA-N -1 3 177.163 -0.038 40 0 ABABHM O=C1[N-]C(=O)[C@@H](c2ccncc2)N1 45202082 171092643 /nfs/dbraw/zinc/09/26/43/171092643.db2.gz MNMSEFPXDXCURY-ZCFIWIBFSA-N -1 3 177.163 -0.038 40 0 ABABHM CN1CCC(O)(CC(=O)[O-])CC1 52248977 171097431 /nfs/dbraw/zinc/09/74/31/171097431.db2.gz NHQCXVKNGUHFMH-UHFFFAOYSA-N -1 3 173.212 -0.082 40 0 in-vitro ABABHM O=c1[n-]c(=O)c2nnn(C3CC3)c2[nH]1 72221067 171110379 /nfs/dbraw/zinc/11/03/79/171110379.db2.gz VWMLHQDSBCNPBN-UHFFFAOYSA-N -1 3 193.166 -0.857 40 0 ABABHM O=C([O-])C1(OC(F)(F)F)CNC1 238681495 171156994 /nfs/dbraw/zinc/15/69/94/171156994.db2.gz CBEPYFHNVGMAQX-UHFFFAOYSA-N -1 3 185.101 -0.051 40 0 ABABHM CN(C)CCOC(=O)/C=C/C(=O)[O-] 5957906 171165106 /nfs/dbraw/zinc/16/51/06/171165106.db2.gz MFXRVGGDZXYMRW-ONEGZZNKSA-N -1 3 187.195 -0.268 40 0 ABABHM O=c1[n-]c(=O)c2ncc[n+]([O-])c2[nH]1 253512459 171187051 /nfs/dbraw/zinc/18/70/51/171187051.db2.gz YOILQGCAGLQVMX-UHFFFAOYSA-N -1 3 180.123 -0.931 40 0 ABABHM O=c1[n-][nH]c(=O)c2c[nH]cc12 169681357 171214256 /nfs/dbraw/zinc/21/42/56/171214256.db2.gz HMOXFXCFXPXAEI-UHFFFAOYSA-N -1 3 151.125 -0.456 40 0 ABABHM NC(=O)c1ccc2c(c1)C(=O)C(=O)[N-]2 40565728 207352153 /nfs/dbraw/zinc/35/21/53/207352153.db2.gz AARFXJVACBOQII-UHFFFAOYSA-N -1 3 190.158 -0.080 40 0 ABABHM CC(=O)[N-]c1nncn1C(C)=O 96675113 207354415 /nfs/dbraw/zinc/35/44/15/207354415.db2.gz OQWGJIPLLFNWEX-UHFFFAOYSA-N -1 3 168.156 -0.103 40 0 ABABHM O=S1(=O)C[C@@H]2[N-]C(=S)O[C@H]2C1 5480531 351344713 /nfs/dbraw/zinc/34/47/13/351344713.db2.gz PUPDNGPZYDLKMY-IMJSIDKUSA-N -1 3 193.249 -0.943 40 0 ABABHM O=S1(=O)C[C@H]2[N-]C(=S)O[C@@H]2C1 5480509 351344727 /nfs/dbraw/zinc/34/47/27/351344727.db2.gz PUPDNGPZYDLKMY-QWWZWVQMSA-N -1 3 193.249 -0.943 40 0 ABABHM O=S1(=O)C[C@H]2OC(=S)[N-][C@H]2C1 5480529 351344729 /nfs/dbraw/zinc/34/47/29/351344729.db2.gz PUPDNGPZYDLKMY-IUYQGCFVSA-N -1 3 193.249 -0.943 40 0 ABABHM O=c1[nH]c2cccc([O-])c2[nH]c1=O 100070068 351689185 /nfs/dbraw/zinc/68/91/85/351689185.db2.gz OFUUIIXSWNBTBM-UHFFFAOYSA-N -1 3 178.147 -0.078 40 0 ABABHM CC(=O)Nc1cc(=O)[n-]cn1 330427 342933228 /nfs/dbraw/zinc/93/32/28/342933228.db2.gz GTUCATITETZKHI-UHFFFAOYSA-N -1 3 153.141 -0.272 40 0 ABABHM Cc1cc(=O)[nH]c2[n-][nH]c(=O)c12 396278 342937934 /nfs/dbraw/zinc/93/79/34/342937934.db2.gz JEXQJNXLBXJOEE-UHFFFAOYSA-N -1 3 165.152 -0.147 40 0 ABABHM O=c1c[n+]([O-])c2ccccc2n1[O-] 518634 342940392 /nfs/dbraw/zinc/94/03/92/342940392.db2.gz NQBLMUFPAWXLJI-UHFFFAOYSA-N -1 3 178.147 -0.128 40 0 biogenic ABABHM CCn1c(=O)[n-]c(=O)c2conc21 1567523 342947932 /nfs/dbraw/zinc/94/79/32/342947932.db2.gz GTMGELLVPUSBMG-UHFFFAOYSA-N -1 3 181.151 -0.302 40 0 in-vitro ABABHM CC[C@H](C)[C@@H](NC(=O)CN)C(=O)[O-] 1575510 342948465 /nfs/dbraw/zinc/94/84/65/342948465.db2.gz KGVHCTWYMPWEGN-CAHLUQPWSA-N -1 3 188.227 -0.439 40 0 endogenous,in-man ABABHM CC(C)[C@@H](N)C(=O)N[C@@H](C)C(=O)[O-] 1578618 342948748 /nfs/dbraw/zinc/94/87/48/342948748.db2.gz HSRXSKHRSXRCFC-NTSWFWBYSA-N -1 3 188.227 -0.441 40 0 endogenous,in-man ABABHM CC(C)[C@H](N)C(=O)N[C@H](C)C(=O)[O-] 1578619 342948879 /nfs/dbraw/zinc/94/88/79/342948879.db2.gz HSRXSKHRSXRCFC-RITPCOANSA-N -1 3 188.227 -0.441 40 0 endogenous,in-man ABABHM CC[C@H](C)[C@@H](N)C(=O)NCC(=O)[O-] 1590842 342950056 /nfs/dbraw/zinc/95/00/56/342950056.db2.gz UCGDDTHMMVWVMV-CAHLUQPWSA-N -1 3 188.227 -0.439 40 0 endogenous,in-man ABABHM CNC(=O)SC[C@@H](N)C(=O)[O-] 1591249 342950128 /nfs/dbraw/zinc/95/01/28/342950128.db2.gz OCFIRCHPJWLACG-GSVOUGTGSA-N -1 3 178.213 -0.529 40 0 ABABHM Cc1nc2c(=O)[n-]c(=O)[nH]c2s1 1595617 342950429 /nfs/dbraw/zinc/95/04/29/342950429.db2.gz QWMHGTYYVXPHSF-UHFFFAOYSA-N -1 3 183.192 -0.019 40 0 ABABHM CCCC[C@@]1(CO)NC(=O)[N-]C1=O 1600195 342951090 /nfs/dbraw/zinc/95/10/90/342951090.db2.gz SJVKKDWMDLBFCC-QMMMGPOBSA-N -1 3 186.211 -0.253 40 0 ABABHM CNC(=O)SC[C@H](N)C(=O)[O-] 1619680 342952771 /nfs/dbraw/zinc/95/27/71/342952771.db2.gz OCFIRCHPJWLACG-VKHMYHEASA-N -1 3 178.213 -0.529 40 0 in-vitro ABABHM C[C@H](N)C(=O)N1CCC[C@@H]1C(=O)[O-] 1637976 342953345 /nfs/dbraw/zinc/95/33/45/342953345.db2.gz WPWUFUBLGADILS-NTSWFWBYSA-N -1 3 186.211 -0.591 40 0 endogenous,in-man ABABHM C[C@]1(CF)NC(=O)[N-]C1=O 1674925 342956865 /nfs/dbraw/zinc/95/68/65/342956865.db2.gz JFMXNGYOKSCNNN-RXMQYKEDSA-N -1 3 146.121 -0.446 40 0 ABABHM Cc1nnc2[nH]c(=O)[n-]c(=O)c2n1 1686182 342958422 /nfs/dbraw/zinc/95/84/22/342958422.db2.gz SZYDUWLAKXHZBU-UHFFFAOYSA-N -1 3 179.139 -0.878 40 0 ABABHM Cc1c(C=O)[nH]c(=O)[n-]c1=O 1697915 342960012 /nfs/dbraw/zinc/96/00/12/342960012.db2.gz SZQDOUUFFRAZPR-UHFFFAOYSA-N -1 3 154.125 -0.816 40 0 ABABHM CCC(CC)(NC(=O)CN)C(=O)[O-] 1737838 342963382 /nfs/dbraw/zinc/96/33/82/342963382.db2.gz ZOVMXUAEJYVEOR-UHFFFAOYSA-N -1 3 188.227 -0.295 40 0 ABABHM CC[C@](C)(NC(=O)CN)C(=O)[O-] 1737846 342963582 /nfs/dbraw/zinc/96/35/82/342963582.db2.gz RFEVWDMNUOVHRH-ZETCQYMHSA-N -1 3 174.200 -0.685 40 0 ABABHM CC(C)[C@H](N)C(=O)NCCC(=O)[O-] 2384841 342971826 /nfs/dbraw/zinc/97/18/26/342971826.db2.gz OIDHLYXOLSBIDJ-ZETCQYMHSA-N -1 3 188.227 -0.439 40 0 in-vitro ABABHM CCn1nnnc1[N-]C(C)=O 2518827 342973781 /nfs/dbraw/zinc/97/37/81/342973781.db2.gz HDIKSJSCQQRAKR-UHFFFAOYSA-N -1 3 155.161 -0.349 40 0 ABABHM Cc1c(F)[n-]c(=O)[nH]c1=O 2559882 342976593 /nfs/dbraw/zinc/97/65/93/342976593.db2.gz YDRTVDABIUUNKS-UHFFFAOYSA-N -1 3 144.105 -0.489 40 0 ABABHM Cc1c(F)[nH]c(=O)[n-]c1=O 2559882 342976595 /nfs/dbraw/zinc/97/65/95/342976595.db2.gz YDRTVDABIUUNKS-UHFFFAOYSA-N -1 3 144.105 -0.489 40 0 ABABHM Cc1c(N(C)C)[nH]c(=O)[n-]c1=O 2571647 342977957 /nfs/dbraw/zinc/97/79/57/342977957.db2.gz KZWWIUKFNVOJRJ-UHFFFAOYSA-N -1 3 169.184 -0.562 40 0 ABABHM CC1=NC(=O)N[C@H](NCCC(=O)[O-])C1 4972518 342997400 /nfs/dbraw/zinc/99/74/00/342997400.db2.gz GCEVODRFRXCRMM-LURJTMIESA-N -1 3 199.210 -0.407 40 0 ABABHM C[C@H]1C=C[C@H]([C@H](N)C(=O)[O-])O1 5004731 342997794 /nfs/dbraw/zinc/99/77/94/342997794.db2.gz PNOKUGWGMLEAPE-JKUQZMGJSA-N -1 3 157.169 -0.258 40 0 in-vitro ABABHM C[C@H]1C=C[C@@H]([C@H](N)C(=O)[O-])O1 5004732 342997879 /nfs/dbraw/zinc/99/78/79/342997879.db2.gz PNOKUGWGMLEAPE-ZLUOBGJFSA-N -1 3 157.169 -0.258 40 0 in-vitro ABABHM Cc1nnc(S(C)(=O)=O)[n-]1 5043965 342998389 /nfs/dbraw/zinc/99/83/89/342998389.db2.gz MTFWIEQJKZHQPR-UHFFFAOYSA-N -1 3 161.186 -0.483 40 0 ABABHM Cc1n[n-]c(S(C)(=O)=O)n1 5043965 342998391 /nfs/dbraw/zinc/99/83/91/342998391.db2.gz MTFWIEQJKZHQPR-UHFFFAOYSA-N -1 3 161.186 -0.483 40 0 ABABHM Cc1nc(S(C)(=O)=O)n[n-]1 5043965 342998393 /nfs/dbraw/zinc/99/83/93/342998393.db2.gz MTFWIEQJKZHQPR-UHFFFAOYSA-N -1 3 161.186 -0.483 40 0 ABABHM Cc1nc(N)c(CNCCO)c(=O)[n-]1 5322770 343001200 /nfs/dbraw/zinc/00/12/00/343001200.db2.gz YLRPREJOERSBMQ-UHFFFAOYSA-N -1 3 198.226 -0.845 40 0 ABABHM Cc1c(C)n(O)c(=N[O-])n1O 5537314 343004646 /nfs/dbraw/zinc/00/46/46/343004646.db2.gz MOZOXQJRNRYNQY-UHFFFAOYSA-N -1 3 159.145 -0.329 40 0 ABABHM Cc1cc(=O)[n-]c(N(C)CCO)n1 5646396 343005660 /nfs/dbraw/zinc/00/56/60/343005660.db2.gz XUAGPSZAPWZQIO-UHFFFAOYSA-N -1 3 183.211 -0.493 40 0 ABABHM CN(CCO)c1nccc(=O)[n-]1 5646223 343005783 /nfs/dbraw/zinc/00/57/83/343005783.db2.gz WOAUAQWUNPVXHF-UHFFFAOYSA-N -1 3 169.184 -0.802 40 0 ABABHM CCCC[C@]1(CO)NC(=O)[N-]C1=O 5743071 343007057 /nfs/dbraw/zinc/00/70/57/343007057.db2.gz SJVKKDWMDLBFCC-MRVPVSSYSA-N -1 3 186.211 -0.253 40 0 ABABHM CC[C@@](C)(NC(=O)CN)C(=O)[O-] 6371528 343014189 /nfs/dbraw/zinc/01/41/89/343014189.db2.gz RFEVWDMNUOVHRH-SSDOTTSWSA-N -1 3 174.200 -0.685 40 0 ABABHM Cc1nc(C)c(N)c(=O)[n-]1 13523648 343035718 /nfs/dbraw/zinc/03/57/18/343035718.db2.gz LKKSPQLDRZTINU-UHFFFAOYSA-N -1 3 139.158 -0.031 40 0 ABABHM C[C@](O)([C@@H](N)C(=O)[O-])C(F)(F)F 16159589 343043628 /nfs/dbraw/zinc/04/36/28/343043628.db2.gz RSCUBJJIMXDWHW-OKKQSCSOSA-N -1 3 187.117 -0.288 40 0 ABABHM Cc1nc2cn(C)nc2c(=O)[n-]1 16957713 343045175 /nfs/dbraw/zinc/04/51/75/343045175.db2.gz APVLGOVOYMXVRA-UHFFFAOYSA-N -1 3 164.168 -0.035 40 0 ABABHM Cc1nc(N)[n-]c(=O)c1C[C@H](C)O 16981420 343045442 /nfs/dbraw/zinc/04/54/42/343045442.db2.gz OMIZSFVPNOSKHC-BYPYZUCNSA-N -1 3 183.211 -0.416 40 0 ABABHM Cc1nc(N)[n-]c(=O)c1C[C@@H](C)O 16981417 343045462 /nfs/dbraw/zinc/04/54/62/343045462.db2.gz OMIZSFVPNOSKHC-SCSAIBSYSA-N -1 3 183.211 -0.416 40 0 ABABHM Cc1nc2nc(N)nnc2c(=O)[n-]1 17013018 343045626 /nfs/dbraw/zinc/04/56/26/343045626.db2.gz QWNJQYYJZXUYSX-UHFFFAOYSA-N -1 3 178.155 -0.589 40 0 ABABHM C[C@H]1CNc2nc(N)[n-]c(=O)c2C1 17121533 343045901 /nfs/dbraw/zinc/04/59/01/343045901.db2.gz ZSIVUAYWPMCITB-SCSAIBSYSA-N -1 3 180.211 -0.044 40 0 ABABHM Cc1[nH+][n-]c([O-])c2nnnc1-2 18067936 343047888 /nfs/dbraw/zinc/04/78/88/343047888.db2.gz RSAUMCSNKIQHOM-UHFFFAOYSA-N -1 3 151.129 -0.238 40 0 ABABHM Cc1nc(CO)cc(=O)[n-]1 18167472 343048449 /nfs/dbraw/zinc/04/84/49/343048449.db2.gz FMHSLCKVKGAZDH-UHFFFAOYSA-N -1 3 140.142 -0.429 40 0 ABABHM Cc1nc(C)c(CC(N)=O)c(=O)[n-]1 19937359 343064506 /nfs/dbraw/zinc/06/45/06/343064506.db2.gz HPXNJNRGNLFICA-UHFFFAOYSA-N -1 3 181.195 -0.585 40 0 ABABHM CNC(=O)Cc1c(C)nc(C)[n-]c1=O 19937360 343064555 /nfs/dbraw/zinc/06/45/55/343064555.db2.gz TZJFZXFKUAEKEP-UHFFFAOYSA-N -1 3 195.222 -0.325 40 0 ABABHM CCc1nc(N)cc(=O)[n-]1 20594186 343074352 /nfs/dbraw/zinc/07/43/52/343074352.db2.gz ZDZSYVWSQMXSMV-UHFFFAOYSA-N -1 3 139.158 -0.086 40 0 ABABHM Cc1ncc(CN)c(=O)[n-]1 26471307 343088445 /nfs/dbraw/zinc/08/84/45/343088445.db2.gz PSTACWJBJZYESW-UHFFFAOYSA-N -1 3 139.158 -0.463 40 0 in-vitro ABABHM CN(C)Cc1[nH]c(=O)[n-]c(=O)c1O 31669902 343093684 /nfs/dbraw/zinc/09/36/84/343093684.db2.gz VDRAPYOIEOAAAO-UHFFFAOYSA-N -1 3 185.183 -0.757 40 0 ABABHM CN1CN(C)c2c1nc(N)[n-]c2=O 33604974 343105534 /nfs/dbraw/zinc/10/55/34/343105534.db2.gz KKQKBURHSNOSCZ-UHFFFAOYSA-N -1 3 181.199 -0.804 40 0 ABABHM CCc1nc2c(c(=O)[n-]1)CNCC2 34135551 343111749 /nfs/dbraw/zinc/11/17/49/343111749.db2.gz MADCNEOCROTZOQ-UHFFFAOYSA-N -1 3 179.223 -0.022 40 0 ABABHM Cc1nn2c(C)nnc2[n-]c1=O 35323766 343132233 /nfs/dbraw/zinc/13/22/33/343132233.db2.gz DNILTZZEYQBSDD-UHFFFAOYSA-N -1 3 165.156 -0.158 40 0 ABABHM C[C@H](N)c1n[nH]c(CC(=O)[O-])n1 39570909 343212904 /nfs/dbraw/zinc/21/29/04/343212904.db2.gz CJWFEFUSFJUUIK-VKHMYHEASA-N -1 3 170.172 -0.549 40 0 ABABHM Cc1nc2c([n-]c1=O)NON2 40174031 343215198 /nfs/dbraw/zinc/21/51/98/343215198.db2.gz FMFBGWPXRRFPFJ-UHFFFAOYSA-N -1 3 154.129 -0.238 40 0 ABABHM Cc1nc(=O)cc2n1C(=O)CC([O-])=N2 40227608 343215769 /nfs/dbraw/zinc/21/57/69/343215769.db2.gz MCDWGCXAYZHMSS-UHFFFAOYSA-N -1 3 193.162 -0.191 40 0 ABABHM O=C([O-])CC[C@H]1COCCN1 40448773 343218597 /nfs/dbraw/zinc/21/85/97/343218597.db2.gz GWRLFWNQHCOOTI-LURJTMIESA-N -1 3 159.185 -0.160 40 0 ABABHM O=C([O-])CC[C@@H]1COCCN1 40448774 343218678 /nfs/dbraw/zinc/21/86/78/343218678.db2.gz GWRLFWNQHCOOTI-ZCFIWIBFSA-N -1 3 159.185 -0.160 40 0 ABABHM Cc1nn(C)c2c(=O)[n-]nnc12 45921367 343272928 /nfs/dbraw/zinc/27/29/28/343272928.db2.gz NSNUPPQNAKFLPC-UHFFFAOYSA-N -1 3 165.156 -0.640 40 0 ABABHM Cc1ncn(C[C@H](N)C(=O)[O-])c1C 51928245 343296412 /nfs/dbraw/zinc/29/64/12/343296412.db2.gz XMMDSNBWPGRSGJ-ZETCQYMHSA-N -1 3 183.211 -0.088 40 0 ABABHM C[C@H](NCc1cnc(N)nc1)C(=O)[O-] 62717420 343378422 /nfs/dbraw/zinc/37/84/22/343378422.db2.gz AMOAMUOYASYMFQ-YFKPBYRVSA-N -1 3 196.210 -0.379 40 0 ABABHM Cc1ncc(N)c(=O)[n-]1 66055326 343408959 /nfs/dbraw/zinc/40/89/59/343408959.db2.gz DCOLJOBOOCFIEY-SCSAIBSYSA-N -1 3 125.131 -0.657 40 0 ABABHM Cc1ncc(N)c(=O)[n-]1 66055327 343409012 /nfs/dbraw/zinc/40/90/12/343409012.db2.gz DCOLJOBOOCFIEY-BYPYZUCNSA-N -1 3 125.131 -0.657 40 0 ABABHM Cc1c2nn[n-]c(=O)c2nn1C 70453441 343488000 /nfs/dbraw/zinc/48/80/00/343488000.db2.gz OBOLOZQGHXVFGB-UHFFFAOYSA-N -1 3 165.156 -0.228 40 0 ABABHM CC(C)Nc1[nH]c(=O)[n-]c(=O)c1N 72221057 343564714 /nfs/dbraw/zinc/56/47/14/343564714.db2.gz OWCDDLNJLCNLHK-UHFFFAOYSA-N -1 3 184.199 -0.534 40 0 ABABHM CC(C)n1nnc2c(=O)[n-]c(=O)[nH]c21 72221066 343564835 /nfs/dbraw/zinc/56/48/35/343564835.db2.gz NHCDWMAQEMCDDX-UHFFFAOYSA-N -1 3 195.182 -0.611 40 0 ABABHM CCc1cc(=O)[n-]c(N(C)CCO)n1 72226204 343566952 /nfs/dbraw/zinc/56/69/52/343566952.db2.gz DAONKEHGPUSZDG-UHFFFAOYSA-N -1 3 197.238 -0.239 40 0 ABABHM C[C@H]1CN(C)CCN1CC(=O)[O-] 79420115 343588407 /nfs/dbraw/zinc/58/84/07/343588407.db2.gz ZOCVISNJIFNHCC-ZETCQYMHSA-N -1 3 172.228 -0.293 40 0 ABABHM C[C@H]1CN(CC(=O)[O-])CCN1C 79420111 343588612 /nfs/dbraw/zinc/58/86/12/343588612.db2.gz RFDYIBOSTSTLDP-ZETCQYMHSA-N -1 3 172.228 -0.293 40 0 ABABHM Cc1[n-]c(=O)c(=O)[nH]c1C 82046704 343595081 /nfs/dbraw/zinc/59/50/81/343595081.db2.gz JNUHHWNIVGUCRU-UHFFFAOYSA-N -1 3 140.142 -0.320 40 0 ABABHM C[C@H]1Cc2c(nc(N)[n-]c2=O)N1 82403067 343601222 /nfs/dbraw/zinc/60/12/22/343601222.db2.gz OPZWIQLOILWXTN-VKHMYHEASA-N -1 3 166.184 -0.291 40 0 ABABHM C[C@H]([NH3+])CP(=O)([O-])[O-] 90770000 343677034 /nfs/dbraw/zinc/67/70/34/343677034.db2.gz VJKULOSOYPRBSS-VKHMYHEASA-N -1 3 139.091 -0.489 40 0 ABABHM Cc1ncc(CNC=O)c(=O)[n-]1 95347891 343682977 /nfs/dbraw/zinc/68/29/77/343682977.db2.gz LWEWMCYGSORRCZ-UHFFFAOYSA-N -1 3 167.168 -0.676 40 0 in-vitro ABABHM CN1CC[C@H](n2cc(C(=O)[O-])nn2)C1 96516303 343697856 /nfs/dbraw/zinc/69/78/56/343697856.db2.gz GICOOWGEVZMJIP-LURJTMIESA-N -1 3 196.210 -0.147 40 0 ABABHM CN1CC[C@@H](n2cc(C(=O)[O-])nn2)C1 96516304 343697907 /nfs/dbraw/zinc/69/79/07/343697907.db2.gz GICOOWGEVZMJIP-ZCFIWIBFSA-N -1 3 196.210 -0.147 40 0 ABABHM CN1C[C@H](c2cc(=O)[n-]cn2)CC1=O 96528959 343699213 /nfs/dbraw/zinc/69/92/13/343699213.db2.gz MFIKYRRRHOPCFS-ZCFIWIBFSA-N -1 3 193.206 -0.284 40 0 ABABHM CN1C[C@@H](c2cc(=O)[n-]cn2)CC1=O 96528961 343699521 /nfs/dbraw/zinc/69/95/21/343699521.db2.gz MFIKYRRRHOPCFS-LURJTMIESA-N -1 3 193.206 -0.284 40 0 ABABHM CCc1nc2c(c(=O)[n-]1)CCNC2 149123757 344062310 /nfs/dbraw/zinc/06/23/10/344062310.db2.gz LDNIXOAZNLECOM-UHFFFAOYSA-N -1 3 179.223 -0.022 40 0 ABABHM N[C@H](C(=O)[O-])C1(F)CCOCC1 149823358 344072069 /nfs/dbraw/zinc/07/20/69/344072069.db2.gz KORMEHWGBOJDGD-RXMQYKEDSA-N -1 3 177.175 -0.083 40 0 ABABHM N[C@@H](C(=O)[O-])C1(F)CCOCC1 149823160 344072349 /nfs/dbraw/zinc/07/23/49/344072349.db2.gz KORMEHWGBOJDGD-YFKPBYRVSA-N -1 3 177.175 -0.083 40 0 ABABHM [O-]c1csc(NCCO)n1 167946757 344317559 /nfs/dbraw/zinc/31/75/59/344317559.db2.gz MQYSUBAHDSQYSY-UHFFFAOYSA-N -1 3 160.198 -0.802 40 0 ABABHM C[Si](C)(C)c1c[nH]c(=O)[n-]c1=O 169793675 344352228 /nfs/dbraw/zinc/35/22/28/344352228.db2.gz ZBCOQAVPBYMQCH-UHFFFAOYSA-N -1 3 184.271 -0.392 40 0 ABABHM Cn1ncc(=O)cc1[O-] 200944453 344363818 /nfs/dbraw/zinc/36/38/18/344363818.db2.gz JTEWEGJCDPOJFI-UHFFFAOYSA-N -1 3 126.115 -0.514 40 0 ABABHM Cn1ncc([O-])cc1=O 200944453 344363819 /nfs/dbraw/zinc/36/38/19/344363819.db2.gz JTEWEGJCDPOJFI-UHFFFAOYSA-N -1 3 126.115 -0.514 40 0 ABABHM O=C([O-])C1C[C@H]2COC[C@@H](C1)N2 218572953 344413709 /nfs/dbraw/zinc/41/37/09/344413709.db2.gz LXYDGUCKTFJMHH-DGUCWDHESA-N -1 3 171.196 -0.162 40 0 ABABHM Cc1ncc(CNCC(=O)[O-])cn1 218749445 344415803 /nfs/dbraw/zinc/41/58/03/344415803.db2.gz XSRVGGGFXSHNFO-UHFFFAOYSA-N -1 3 181.195 -0.041 40 0 ABABHM CN(C)C(=O)[C@@H]1CC[C@H](C(=O)[O-])N1 225765692 344486159 /nfs/dbraw/zinc/48/61/59/344486159.db2.gz SDEWYGSIZDRHPE-NTSWFWBYSA-N -1 3 186.211 -0.720 40 0 ABABHM CN(C)C(=O)[C@H]1CC[C@H](C(=O)[O-])N1 225765331 344486466 /nfs/dbraw/zinc/48/64/66/344486466.db2.gz SDEWYGSIZDRHPE-PHDIDXHHSA-N -1 3 186.211 -0.720 40 0 ABABHM CCc1nnc2[n-]c(=O)c(C)nn12 238291662 344799047 /nfs/dbraw/zinc/79/90/47/344799047.db2.gz HAJYZVSTAIOCEO-UHFFFAOYSA-N -1 3 179.183 -0.317 40 0 ABABHM Cc1nc(-c2c[nH]c(=O)[n-]c2=O)no1 238531691 344811141 /nfs/dbraw/zinc/81/11/41/344811141.db2.gz DOPZJDIHXCCCEM-UHFFFAOYSA-N -1 3 194.150 -0.578 40 0 ABABHM O=C1NCCc2nc[n-]c(=O)c21 253536128 344934750 /nfs/dbraw/zinc/93/47/50/344934750.db2.gz JCRGNJOBVMSWIW-UHFFFAOYSA-N -1 3 165.152 -0.532 40 0 ABABHM O=C1CCC[C@@]2(C1)NC(=O)[N-]C2=O 256052958 344939156 /nfs/dbraw/zinc/93/91/56/344939156.db2.gz PJFCZXNTNXHYFW-QMMMGPOBSA-N -1 3 182.179 -0.292 40 0 ABABHM O=C1CCC[C@]2(C1)NC(=O)[N-]C2=O 256052957 344939278 /nfs/dbraw/zinc/93/92/78/344939278.db2.gz PJFCZXNTNXHYFW-MRVPVSSYSA-N -1 3 182.179 -0.292 40 0 ABABHM CCn1ncc(=O)cc1[O-] 256053780 344939422 /nfs/dbraw/zinc/93/94/22/344939422.db2.gz SVEYILMKOYYWEO-UHFFFAOYSA-N -1 3 140.142 -0.031 40 0 ABABHM CCn1ncc([O-])cc1=O 256053780 344939426 /nfs/dbraw/zinc/93/94/26/344939426.db2.gz SVEYILMKOYYWEO-UHFFFAOYSA-N -1 3 140.142 -0.031 40 0 ABABHM CCc1nnc2[nH]c(=O)[n-]c(=O)c2n1 256054304 344939901 /nfs/dbraw/zinc/93/99/01/344939901.db2.gz VUYSMIXEGBWFLV-UHFFFAOYSA-N -1 3 193.166 -0.212 40 0 ABABHM O=C1[N-]C(=O)[C@@]2(CCC[C@@H](O)C2)N1 256055042 344940410 /nfs/dbraw/zinc/94/04/10/344940410.db2.gz YWTCHVIEVMISRF-XRGYYRRGSA-N -1 3 184.195 -0.501 40 0 ABABHM O=C1[N-]C(=O)[C@@]2(CCC[C@H](O)C2)N1 256055041 344940431 /nfs/dbraw/zinc/94/04/31/344940431.db2.gz YWTCHVIEVMISRF-XNCJUZBTSA-N -1 3 184.195 -0.501 40 0 ABABHM O=C1[N-]C(=O)[C@]2(CCC[C@H](O)C2)N1 256055043 344940449 /nfs/dbraw/zinc/94/04/49/344940449.db2.gz YWTCHVIEVMISRF-YLWLKBPMSA-N -1 3 184.195 -0.501 40 0 ABABHM O=C1[N-]C(=O)[C@]2(CCC[C@@H](O)C2)N1 256055040 344940465 /nfs/dbraw/zinc/94/04/65/344940465.db2.gz YWTCHVIEVMISRF-SVGQVSJJSA-N -1 3 184.195 -0.501 40 0 ABABHM O=C([O-])[C@@H]1NCCN2C(=O)CC[C@@H]12 584648313 346742037 /nfs/dbraw/zinc/74/20/37/346742037.db2.gz FNJGMHNXKWKFKC-CAHLUQPWSA-N -1 3 184.195 -0.966 40 0 ABABHM O=c1[n-]c2c(=O)[nH]ccc2[nH]1 488745 351281253 /nfs/dbraw/zinc/28/12/53/351281253.db2.gz ATHMXNIWRGTINQ-UHFFFAOYSA-N -1 3 151.125 -0.456 40 0 ABABHM O=c1cc([O-])n2nncc2[nH]1 1560954 351287208 /nfs/dbraw/zinc/28/72/08/351287208.db2.gz FCJINCFSKQFZES-UHFFFAOYSA-N -1 3 152.113 -0.465 40 0 ABABHM CC[C@@H](C)[C@@H](NC(=O)CN)C(=O)[O-] 1575509 351288321 /nfs/dbraw/zinc/28/83/21/351288321.db2.gz KGVHCTWYMPWEGN-IYSWYEEDSA-N -1 3 188.227 -0.439 40 0 endogenous,in-man ABABHM CC[C@@H](C)[C@H](NC(=O)CN)C(=O)[O-] 1575507 351288328 /nfs/dbraw/zinc/28/83/28/351288328.db2.gz KGVHCTWYMPWEGN-VDTYLAMSSA-N -1 3 188.227 -0.439 40 0 endogenous,in-man ABABHM CC[C@@H](C)[C@@H](N)C(=O)NCC(=O)[O-] 1590841 351288923 /nfs/dbraw/zinc/28/89/23/351288923.db2.gz UCGDDTHMMVWVMV-IYSWYEEDSA-N -1 3 188.227 -0.439 40 0 endogenous,in-man ABABHM CC[C@@H](C)[C@H](N)C(=O)NCC(=O)[O-] 1590839 351289019 /nfs/dbraw/zinc/28/90/19/351289019.db2.gz UCGDDTHMMVWVMV-VDTYLAMSSA-N -1 3 188.227 -0.439 40 0 endogenous,in-man ABABHM O=c1cc(F)[nH]c(=O)[n-]1 1607275 351289911 /nfs/dbraw/zinc/28/99/11/351289911.db2.gz ZARBPJCRKSPIRN-UHFFFAOYSA-N -1 3 130.078 -0.798 40 0 ABABHM O=c1[n-]c(=O)c(NCCF)c[nH]1 1609613 351290089 /nfs/dbraw/zinc/29/00/89/351290089.db2.gz RPXSHKRRDGBPMJ-UHFFFAOYSA-N -1 3 173.147 -0.555 40 0 ABABHM O=c1cc[n-]c(=O)o1 1635487 351290706 /nfs/dbraw/zinc/29/07/06/351290706.db2.gz WQAIPNTUCFSZRZ-UHFFFAOYSA-N -1 3 113.072 -0.672 40 0 ABABHM O=c1cc(CF)[nH]c(=O)[n-]1 1665345 351292148 /nfs/dbraw/zinc/29/21/48/351292148.db2.gz FIDATMMHDGLDFF-UHFFFAOYSA-N -1 3 144.105 -0.467 40 0 ABABHM CCOc1c[nH]c(=O)[n-]c1=O 1670182 351293424 /nfs/dbraw/zinc/29/34/24/351293424.db2.gz BMCNRZAESJUHJU-UHFFFAOYSA-N -1 3 156.141 -0.538 40 0 ABABHM C[C@@H]1C=C[C@@H]([C@H](N)C(=O)[O-])O1 2004289 351301459 /nfs/dbraw/zinc/30/14/59/351301459.db2.gz PNOKUGWGMLEAPE-SRQIZXRXSA-N -1 3 157.169 -0.258 40 0 in-vitro ABABHM C[C@@]1(CF)NC(=O)[N-]C1=O 2047975 351304501 /nfs/dbraw/zinc/30/45/01/351304501.db2.gz JFMXNGYOKSCNNN-YFKPBYRVSA-N -1 3 146.121 -0.446 40 0 ABABHM CCO[C@@H](C)[C@H](N)C(=O)[O-] 2559039 351310849 /nfs/dbraw/zinc/31/08/49/351310849.db2.gz LULHTUNPBBMNSJ-WHFBIAKZSA-N -1 3 147.174 -0.177 40 0 ABABHM O=NNc1c[nH]c(=O)[n-]c1=O 4692071 351331997 /nfs/dbraw/zinc/33/19/97/351331997.db2.gz OIXPJPUFFXAGLN-UHFFFAOYSA-N -1 3 156.101 -0.844 40 0 ABABHM O=NNc1cc(=O)[n-]c(=O)[nH]1 4768985 351333145 /nfs/dbraw/zinc/33/31/45/351333145.db2.gz LEYIUNHNPJYSQV-UHFFFAOYSA-N -1 3 156.101 -0.844 40 0 ABABHM O=c1[n-]cnc2c1CNC2 4879293 351334389 /nfs/dbraw/zinc/33/43/89/351334389.db2.gz LGCQRMCNOJGREM-UHFFFAOYSA-N -1 3 137.142 -0.627 40 0 ABABHM C[C@@H]1C=C[C@H]([C@H](N)C(=O)[O-])O1 5004730 351336253 /nfs/dbraw/zinc/33/62/53/351336253.db2.gz PNOKUGWGMLEAPE-PBXRRBTRSA-N -1 3 157.169 -0.258 40 0 in-vitro ABABHM O=S1(=O)C[C@H]2[N-]C(=S)O[C@H]2C1 5480510 351344652 /nfs/dbraw/zinc/34/46/52/351344652.db2.gz PUPDNGPZYDLKMY-DMTCNVIQSA-N -1 3 193.249 -0.943 40 0 ABABHM O=Nc1c[nH]c(=O)[n-]c1=O 5640166 351346554 /nfs/dbraw/zinc/34/65/54/351346554.db2.gz KTQDGYGLGKJZPZ-UHFFFAOYSA-N -1 3 141.086 -0.539 40 0 ABABHM CCSc1nnc(=O)[n-]c1NN 16951489 351381354 /nfs/dbraw/zinc/38/13/54/351381354.db2.gz PAHKSFUHWUZGGA-UHFFFAOYSA-N -1 3 187.228 -0.025 40 0 ABABHM C[C@@H]1CNc2nc(N)[n-]c(=O)c2C1 17121530 351382310 /nfs/dbraw/zinc/38/23/10/351382310.db2.gz ZSIVUAYWPMCITB-BYPYZUCNSA-N -1 3 180.211 -0.044 40 0 ABABHM O=c1[nH]c(=S)[n-]nc1CCO 22113392 351411971 /nfs/dbraw/zinc/41/19/71/351411971.db2.gz ABGYFAMGJWPQEI-UHFFFAOYSA-N -1 3 173.197 -0.638 40 0 ABABHM O=Cc1n([O-])cc[n+]1[O-] 38803666 351482998 /nfs/dbraw/zinc/48/29/98/351482998.db2.gz ZUSWXHJGMQXJMZ-UHFFFAOYSA-N -1 3 128.087 -0.829 40 0 ABABHM O=c1[n-]cnc2c1CCN2 39053578 351486070 /nfs/dbraw/zinc/48/60/70/351486070.db2.gz KNIJNYJERCXOFS-UHFFFAOYSA-N -1 3 137.142 -0.262 40 0 ABABHM O=c1ccnc(CO)[n-]1 39053731 351486194 /nfs/dbraw/zinc/48/61/94/351486194.db2.gz QAXDROBXGAMHIE-UHFFFAOYSA-N -1 3 126.115 -0.738 40 0 ABABHM CC(C)C(=O)Nc1c(N)nc[n-]c1=O 39411680 351502227 /nfs/dbraw/zinc/50/22/27/351502227.db2.gz HSHSTLKZTPFRCZ-UHFFFAOYSA-N -1 3 196.210 -0.053 40 0 ABABHM O=c1[n-]c2c([nH]1)NON2 40174025 351505366 /nfs/dbraw/zinc/50/53/66/351505366.db2.gz WRRYGWDZGLPYSN-UHFFFAOYSA-N -1 3 128.091 -0.613 40 0 ABABHM CCOc1nc[n-]c(=O)c1N 40795658 351511579 /nfs/dbraw/zinc/51/15/79/351511579.db2.gz ZMFRGWQDEHNFRT-UHFFFAOYSA-N -1 3 155.157 -0.249 40 0 ABABHM O=c1[n-]cc2[nH]ccn12 45796662 351543618 /nfs/dbraw/zinc/54/36/18/351543618.db2.gz IVLQZUWPTYYECJ-UHFFFAOYSA-N -1 3 123.115 -0.044 40 0 ABABHM CC(C)CNc1[nH]c(=O)[n-]c(=O)c1N 72221061 351616625 /nfs/dbraw/zinc/61/66/25/351616625.db2.gz RQRSEUHRYWZQIF-UHFFFAOYSA-N -1 3 198.226 -0.287 40 0 ABABHM C[C@@H]1OCCN[C@H]1C(=O)[O-] 71478195 351610650 /nfs/dbraw/zinc/61/06/50/351610650.db2.gz FTVXLBDGIPTBCP-CRCLSJGQSA-N -1 3 145.158 -0.552 40 0 ABABHM C[C@@H]1CN(C)CCN1CC(=O)[O-] 79420114 351629613 /nfs/dbraw/zinc/62/96/13/351629613.db2.gz ZOCVISNJIFNHCC-SSDOTTSWSA-N -1 3 172.228 -0.293 40 0 ABABHM C[C@@H]1CN(CC(=O)[O-])CCN1C 79420109 351630207 /nfs/dbraw/zinc/63/02/07/351630207.db2.gz RFDYIBOSTSTLDP-SSDOTTSWSA-N -1 3 172.228 -0.293 40 0 ABABHM C[C@@H]1Cc2c(nc(N)[n-]c2=O)N1 82403066 351637193 /nfs/dbraw/zinc/63/71/93/351637193.db2.gz OPZWIQLOILWXTN-GSVOUGTGSA-N -1 3 166.184 -0.291 40 0 ABABHM O=c1cc(OC2COC2)nc[n-]1 236411934 351818055 /nfs/dbraw/zinc/81/80/55/351818055.db2.gz AOKNRPQAOWKQNK-UHFFFAOYSA-N -1 3 168.152 -0.453 40 0 ABABHM Cn1nnnc1-c1ncccc1[O-] 575471523 352286488 /nfs/dbraw/zinc/28/64/88/352286488.db2.gz JNXXUTKKIXPWOR-UHFFFAOYSA-N -1 3 177.167 -0.022 40 0 ABABHM C[C@@](O)([C@@H](N)C(=O)[O-])C(F)(F)F 16159587 371622093 /nfs/dbraw/zinc/62/20/93/371622093.db2.gz RSCUBJJIMXDWHW-ZAFYKAAXSA-N -1 3 187.117 -0.288 40 0 ABABHM C[C@@](O)([C@H](N)C(=O)[O-])C(F)(F)F 16159590 371622274 /nfs/dbraw/zinc/62/22/74/371622274.db2.gz RSCUBJJIMXDWHW-VVJJHMBFSA-N -1 3 187.117 -0.288 40 0 ABABHM O=c1nc2[nH]onc-2[n-]1 16382880 371622628 /nfs/dbraw/zinc/62/26/28/371622628.db2.gz QGWSJPZUCIJFPN-UHFFFAOYSA-N -1 3 126.075 -0.761 40 0 ABABHM O=C1C=c2ccc([O-])cc2=N1 228973494 526960655 /nfs/dbraw/zinc/96/06/55/526960655.db2.gz DXAZVRCXFXLIOM-UHFFFAOYSA-N -1 3 147.133 -0.668 40 0 ABABHM O=c1nc2nc3[nH]onc3nc2[n-]1 972772 534974332 /nfs/dbraw/zinc/97/43/32/534974332.db2.gz GXISMCXZBSCTCC-UHFFFAOYSA-N -1 3 178.111 -0.818 40 0 ABABHM Cn1nnnc1-c1ccc([O-])cn1 116785758 537972373 /nfs/dbraw/zinc/97/23/73/537972373.db2.gz SCRWVQVWQZSFOU-UHFFFAOYSA-N -1 3 177.167 -0.022 40 0 ABABHM Cn1nnnc1-c1cncc([O-])c1 204627321 541315907 /nfs/dbraw/zinc/31/59/07/541315907.db2.gz FIKPRWPZTVPQJC-UHFFFAOYSA-N -1 3 177.167 -0.022 40 0 ABABHM C[C@H](NC1COC1)C(=O)[O-] 86196660 573297983 /nfs/dbraw/zinc/29/79/83/573297983.db2.gz PLRVLDZPWCAXMA-BYPYZUCNSA-N -1 3 145.158 -0.552 40 0 ABABHM CCCNC1(C(=O)[O-])COC1 87597646 573967758 /nfs/dbraw/zinc/96/77/58/573967758.db2.gz KEMPJPGZJDSEJG-UHFFFAOYSA-N -1 3 159.185 -0.160 40 0 ABABHM O=C([O-])C1CSCN1 1560407535 1170662246 /nfs/dbraw/zinc/66/22/46/1170662246.db2.gz NBXGLRXSIQCHEF-UHFFFAOYSA-N -1 3 132.164 -0.103 40 0 ABABHM CCCOC[C@@H](N)C(=O)[O-] 45542916 572554106 /nfs/dbraw/zinc/55/41/06/572554106.db2.gz YLVYZXAQMZHQSE-RXMQYKEDSA-N -1 3 147.174 -0.175 40 0 ABABHM CCCOC[C@H](N)C(=O)[O-] 45542914 572554702 /nfs/dbraw/zinc/55/47/02/572554702.db2.gz YLVYZXAQMZHQSE-YFKPBYRVSA-N -1 3 147.174 -0.175 40 0 ABABHM Cc1cc(=O)[n-]c2nnnn12 13638770 572763581 /nfs/dbraw/zinc/76/35/81/572763581.db2.gz BMRMJTAZIFBZKA-UHFFFAOYSA-N -1 3 151.129 -0.467 40 0 ABABHM COC(=O)C(C)(C)[C@H](N)C(=O)[O-] 75565094 572866322 /nfs/dbraw/zinc/86/63/22/572866322.db2.gz UIIKWTKJGVDONY-SCSAIBSYSA-N -1 3 175.184 -0.403 40 0 ABABHM COC(=O)C(C)(C)[C@@H](N)C(=O)[O-] 75565097 572868024 /nfs/dbraw/zinc/86/80/24/572868024.db2.gz UIIKWTKJGVDONY-BYPYZUCNSA-N -1 3 175.184 -0.403 40 0 ABABHM C[C@@H](NC1COC1)C(=O)[O-] 86196661 573295111 /nfs/dbraw/zinc/29/51/11/573295111.db2.gz PLRVLDZPWCAXMA-SCSAIBSYSA-N -1 3 145.158 -0.552 40 0 ABABHM CCNC1(C(=O)[O-])COC1 87597643 573965006 /nfs/dbraw/zinc/96/50/06/573965006.db2.gz WIKZGWULAXIRSU-UHFFFAOYSA-N -1 3 145.158 -0.551 40 0 ABABHM