smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CSc1nc2c(ncn2[C@H]2O[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(N)n1 ZINC000003870826 194365492 /nfs/dbraw/zinc/36/54/92/194365492.db2.gz WLMZTKAZJUWXCB-WDHZHIADSA-N -3 0 473.297 -1.024 40 0 JAABRL CSc1nc2c(ncn2[C@@H]2O[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(N)n1 ZINC000003870827 194365598 /nfs/dbraw/zinc/36/55/98/194365598.db2.gz WLMZTKAZJUWXCB-HGOUYRHRSA-N -3 0 473.297 -1.024 40 0 JAABRL CSc1nc2c(ncn2[C@H]2O[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(N)n1 ZINC000003870828 194365561 /nfs/dbraw/zinc/36/55/61/194365561.db2.gz WLMZTKAZJUWXCB-HUEBKHCJSA-N -3 0 473.297 -1.024 40 0 JAABRL CSc1nc2c(ncn2[C@@H]2O[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(N)n1 ZINC000003870829 194365592 /nfs/dbraw/zinc/36/55/92/194365592.db2.gz WLMZTKAZJUWXCB-PERBPWGJSA-N -3 0 473.297 -1.024 40 0 JAABRL O=c1ccn([C@H]2O[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000003875255 194365757 /nfs/dbraw/zinc/36/57/57/194365757.db2.gz PGAVKCOVUIYSFO-IHBLQFBFSA-N -4 0 484.140 -2.501 40 0 JAABRL O=c1ccn([C@@H]2O[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000003875256 194365809 /nfs/dbraw/zinc/36/58/09/194365809.db2.gz PGAVKCOVUIYSFO-MLQRGLMKSA-N -4 0 484.140 -2.501 40 0 JAABRL O=c1ccn([C@H]2O[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000003875257 194365840 /nfs/dbraw/zinc/36/58/40/194365840.db2.gz PGAVKCOVUIYSFO-UCVXFZOQSA-N -4 0 484.140 -2.501 40 0 JAABRL O=c1ccn([C@@H]2O[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000003875258 194365737 /nfs/dbraw/zinc/36/57/37/194365737.db2.gz PGAVKCOVUIYSFO-VXUIKNBNSA-N -4 0 484.140 -2.501 40 0 JAABRL Nc1c(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])ncn1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O ZINC000004096553 527428260 /nfs/dbraw/zinc/42/82/60/527428260.db2.gz NAQGHJTUZRHGAC-ZZZDFHIKSA-N -4 0 454.285 -3.149 40 0 endogenous,in-man JAABRL NC(=O)[C@H](CCC(=O)[O-])NC(=O)C1=C[C@@H](NC(=O)CC2(CC(=O)[O-])CCCC2)[C@@H](O)[C@H](O)C1 ZINC000004221825 526992007 /nfs/dbraw/zinc/99/20/07/526992007.db2.gz ZQNUVJJRXCRDRF-HNSFDTNUSA-N -2 0 469.491 -1.217 40 0 biogenic,in-vitro JAABRL [NH3+][C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000004533848 194391764 /nfs/dbraw/zinc/39/17/64/194391764.db2.gz OZRFYUJEXYKQDV-XAMCCFCMSA-N -4 0 478.367 -4.249 40 0 JAABRL O=C1[C@H]2[C@H](C(=O)N1COP(=O)([O-])[O-])[C@@H]1[C@H]2[C@H]2C=C[C@@H]1[C@H]1C(=O)N(COP(=O)([O-])[O-])C(=O)[C@@H]12 ZINC000005758724 527118693 /nfs/dbraw/zinc/11/86/93/527118693.db2.gz ASAZJSFNDYYGFI-HGERKYINSA-N -4 0 492.270 -1.616 40 0 JAABRL Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H](O)CO)[C@@H](O)[C@H]2O)c(=O)n1 ZINC000008216074 554564287 /nfs/dbraw/zinc/56/42/87/554564287.db2.gz HHPOUCCVONEPRK-JBSYKWBFSA-N -2 0 477.256 -2.952 40 0 in-man JAABRL Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H](O)CO)[C@@H](O)[C@H]2O)c(=O)n1 ZINC000008551188 569591852 /nfs/dbraw/zinc/59/18/52/569591852.db2.gz HHPOUCCVONEPRK-CNYIRLTGSA-N -2 0 477.256 -2.952 40 0 in-vivo JAABRL Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=S)[nH]1 ZINC000008618621 527561160 /nfs/dbraw/zinc/56/11/60/527561160.db2.gz IUTNWRFYTFZSEK-PXMDKTAGSA-N -3 0 459.270 -1.457 40 0 JAABRL Nc1nc2c(ncn2[C@@H]2O[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=S)[nH]1 ZINC000008618622 527559402 /nfs/dbraw/zinc/55/94/02/527559402.db2.gz IUTNWRFYTFZSEK-HAVMAKPUSA-N -3 0 459.270 -1.457 40 0 JAABRL Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=S)[nH]1 ZINC000008618623 527560746 /nfs/dbraw/zinc/56/07/46/527560746.db2.gz IUTNWRFYTFZSEK-HFXAWCPLSA-N -3 0 459.270 -1.457 40 0 JAABRL N=c1[n-]nc2nc(C(C(=O)c3ccc(O)cc3O)c3nc4n[n-]c(=N)n4nc3[O-])c([O-])nn12 ZINC000008655118 526840896 /nfs/dbraw/zinc/84/08/96/526840896.db2.gz RCMGRGNLFYDXKY-UHFFFAOYSA-N -4 0 452.351 -2.810 40 0 JAABRL CC(C(=O)c1ccc(O)cc1)(c1nc2n[n-]c(=N)n2nc1[O-])c1nc2n[n-]c(=N)n2nc1[O-] ZINC000008655778 518506081 /nfs/dbraw/zinc/50/60/81/518506081.db2.gz DQKLDNPVUBHVNN-UHFFFAOYSA-N -4 0 450.379 -2.342 40 0 JAABRL CC(=O)N[C@H]1[C@H](O)O[C@H](OS(=O)(=O)[O-])[C@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O ZINC000012494114 555989924 /nfs/dbraw/zinc/98/99/24/555989924.db2.gz KXKPYJOVDUMHGS-OSRGNVMNSA-N -2 0 463.370 -5.377 40 0 endogenous,in-man JAABRL O=c1ccn([C@@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1 ZINC000012501922 527491866 /nfs/dbraw/zinc/49/18/66/527491866.db2.gz AHCYMLUZIRLXAA-BBVRLYRLSA-N -4 0 468.141 -1.472 40 0 in-vitro JAABRL Nc1ccn([C@@H]2O[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)n1 ZINC000012502055 527532608 /nfs/dbraw/zinc/53/26/08/527532608.db2.gz PCDQPRRSZKQHHS-VXUIKNBNSA-N -4 0 483.156 -2.212 40 0 JAABRL Nc1ccn([C@H]2O[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)n1 ZINC000012502057 527533004 /nfs/dbraw/zinc/53/30/04/527533004.db2.gz PCDQPRRSZKQHHS-UCVXFZOQSA-N -4 0 483.156 -2.212 40 0 JAABRL Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)n1 ZINC000012502058 527532954 /nfs/dbraw/zinc/53/29/54/527532954.db2.gz PCDQPRRSZKQHHS-CCXZUQQUSA-N -4 0 483.156 -2.212 40 0 JAABRL O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@H]2O)c(=O)[nH]1 ZINC000012959005 556162602 /nfs/dbraw/zinc/16/26/02/556162602.db2.gz PGAVKCOVUIYSFO-PXBUCIJWSA-N -4 0 484.140 -2.501 40 0 in-vitro JAABRL O=c1ccn([C@@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@H]2O)c(=O)[nH]1 ZINC000012959016 556162548 /nfs/dbraw/zinc/16/25/48/556162548.db2.gz PGAVKCOVUIYSFO-ZAKLUEHWSA-N -4 0 484.140 -2.501 40 0 in-vivo JAABRL Nc1ccn([C@H]2O[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1 ZINC000013431057 555400634 /nfs/dbraw/zinc/40/06/34/555400634.db2.gz PCDQPRRSZKQHHS-IHBLQFBFSA-N -4 0 483.156 -2.212 40 0 JAABRL Nc1ccn([C@@H]2O[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1 ZINC000013431059 555400562 /nfs/dbraw/zinc/40/05/62/555400562.db2.gz PCDQPRRSZKQHHS-MLQRGLMKSA-N -4 0 483.156 -2.212 40 0 JAABRL Nc1ccn([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)n1 ZINC000013435050 555400590 /nfs/dbraw/zinc/40/05/90/555400590.db2.gz RGWHQCVHVJXOKC-HAFWLYHUSA-N -4 0 467.157 -1.183 40 0 JAABRL Nc1ccn([C@@H]2C[C@@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)n1 ZINC000013435054 555400665 /nfs/dbraw/zinc/40/06/65/555400665.db2.gz RGWHQCVHVJXOKC-CHKWXVPMSA-N -4 0 467.157 -1.183 40 0 in-vitro JAABRL O=c1ccn([C@H]2C[C@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1 ZINC000013436741 555400628 /nfs/dbraw/zinc/40/06/28/555400628.db2.gz AHCYMLUZIRLXAA-VMHSAVOQSA-N -4 0 468.141 -1.472 40 0 JAABRL O=c1ccn([C@@H]2C[C@@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1 ZINC000013436743 555400642 /nfs/dbraw/zinc/40/06/42/555400642.db2.gz AHCYMLUZIRLXAA-CHKWXVPMSA-N -4 0 468.141 -1.472 40 0 JAABRL O=c1ccn([C@H]2C[C@@H](O)[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1 ZINC000013436745 555400526 /nfs/dbraw/zinc/40/05/26/555400526.db2.gz AHCYMLUZIRLXAA-GKROBHDKSA-N -4 0 468.141 -1.472 40 0 in-vivo JAABRL Cc1cn([C@@H]2C[C@@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O ZINC000013507072 555475045 /nfs/dbraw/zinc/47/50/45/555475045.db2.gz NHVNXKFIZYSCEB-CSMHCCOUSA-N -4 0 482.168 -1.163 40 0 JAABRL O=P([O-])([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c4nccn4cnc32)[C@H](O)[C@@H]1O ZINC000013507175 555475334 /nfs/dbraw/zinc/47/53/34/555475334.db2.gz OWCTWNCXGDVJGX-WOUKDFQISA-N -3 0 451.225 -1.076 40 0 JAABRL Cc1cn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]c1=O ZINC000013519607 562970724 /nfs/dbraw/zinc/97/07/24/562970724.db2.gz RZCIEJXAILMSQK-JXOAFFINSA-N -4 0 498.167 -2.192 40 0 in-vitro JAABRL O=c1cnn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1 ZINC000013547942 1067531993 /nfs/dbraw/zinc/53/19/93/1067531993.db2.gz NCKFQXVRKKNRBB-SHUUEZRQSA-N -5 0 485.128 -3.106 40 0 JAABRL O=c1cnn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@H]2O)c(=O)[n-]1 ZINC000013547944 1067531885 /nfs/dbraw/zinc/53/18/85/1067531885.db2.gz NCKFQXVRKKNRBB-VYNVVFCLSA-N -5 0 485.128 -3.106 40 0 JAABRL O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000013548378 555490266 /nfs/dbraw/zinc/49/02/66/555490266.db2.gz PGAVKCOVUIYSFO-CCXZUQQUSA-N -4 0 484.140 -2.501 40 0 in-vitro JAABRL Nc1nc2c(ncn2CO[C@H](CO)CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])c(=O)[nH]1 ZINC000013649789 562981006 /nfs/dbraw/zinc/98/10/06/562981006.db2.gz OBABDJMYPMAQEP-RXMQYKEDSA-N -4 0 495.171 -1.208 40 0 JAABRL Nc1nc2c(c(=O)[nH]1)N1CN(c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)C[C@H]1CN2 ZINC000015495609 1067533874 /nfs/dbraw/zinc/53/38/74/1067533874.db2.gz JPXCRZFNDHRSGB-IPYPFGDCSA-N -2 0 457.447 -1.592 40 0 JAABRL O=c1ccn([C@H]2O[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@H]2O)c(=O)[nH]1 ZINC000016969360 556192126 /nfs/dbraw/zinc/19/21/26/556192126.db2.gz PGAVKCOVUIYSFO-JPCMASIJSA-N -4 0 484.140 -2.501 40 0 JAABRL Nc1nc2c(ncn2[C@@H]2O[C@@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=S)[nH]1 ZINC000017375772 556260408 /nfs/dbraw/zinc/26/04/08/556260408.db2.gz IUTNWRFYTFZSEK-FULWYAMNSA-N -3 0 459.270 -1.457 40 0 JAABRL CCOC(=O)c1[n-][nH]c2c(O)n(-c3cccc(-n4c(O)c5[nH][n-]c(C(=O)OCC)c-5c4=O)c3)c(=O)c1-2 ZINC000018031886 556277924 /nfs/dbraw/zinc/27/79/24/556277924.db2.gz WDGSWORCGOXPFX-MQYQWHSLSA-N -2 0 496.436 -1.553 40 0 JAABRL NOCC(=O)Nc1ccc(C[C@@H](CN(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-])cc1 ZINC000022048655 555866334 /nfs/dbraw/zinc/86/63/34/555866334.db2.gz RPTLUFBTKFEJOF-AWEZNQCLSA-N -3 0 470.435 -1.631 40 0 in-vitro JAABRL O=C([O-])CN(CC(=O)[O-])c1nc(N(CC(=O)[O-])CC(=O)[O-])nc(N(CC(=O)[O-])CC(=O)[O-])n1 ZINC000022113145 555879179 /nfs/dbraw/zinc/87/91/79/555879179.db2.gz DJHGZIHTRHTINN-UHFFFAOYSA-N -6 0 474.339 -3.202 40 0 JAABRL O=C([O-])CN(CC[N@@H+](CCN(CC(=O)[O-])CC(=O)NC(CO)(CO)CO)CC(=O)[O-])CC(=O)[O-] ZINC000022942285 555992789 /nfs/dbraw/zinc/99/27/89/555992789.db2.gz NXGPUNHROXHXDI-UHFFFAOYSA-N -3 0 496.470 -4.937 40 0 JAABRL CC(=O)N[C@@H]1[C@@H](O[C@@H]2OC(C(=O)[O-])=C[C@H](O)[C@H]2O)[C@@H](OS(=O)(=O)[O-])[C@@H](CO)O[C@@H]1O ZINC000030160062 519690979 /nfs/dbraw/zinc/69/09/79/519690979.db2.gz BWBRFVRXCBBDEH-FRYALVSHSA-N -2 0 459.382 -4.180 40 0 in-vitro JAABRL CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@@H]1OC(C(=O)[O-])=C[C@H](O)[C@H]1O ZINC000030160068 519701455 /nfs/dbraw/zinc/70/14/55/519701455.db2.gz BWBRFVRXCBBDEH-MUODBDBBSA-N -2 0 459.382 -4.180 40 0 in-vitro JAABRL CC(=O)N[C@@H]1[C@@H](O[C@@H]2OC(C(=O)[O-])=C[C@H](O)[C@H]2O)[C@@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O ZINC000030160073 519691190 /nfs/dbraw/zinc/69/11/90/519691190.db2.gz BUJZTFINDCQRGP-FRYALVSHSA-N -2 0 459.382 -4.180 40 0 in-vitro JAABRL CC(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@@H]1O[C@@H]1OC(C(=O)[O-])=C[C@H](O)[C@H]1O ZINC000030160076 519701520 /nfs/dbraw/zinc/70/15/20/519701520.db2.gz BUJZTFINDCQRGP-MUODBDBBSA-N -2 0 459.382 -4.180 40 0 in-vitro JAABRL Cc1cn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O ZINC000031298140 1067543476 /nfs/dbraw/zinc/54/34/76/1067543476.db2.gz RZCIEJXAILMSQK-JAGXHNFQSA-N -4 0 498.167 -2.192 40 0 JAABRL O=P([O-])([O-])OCC(COP(=O)([O-])[O-])(COP(=O)([O-])[O-])COP(=O)([O-])[O-] ZINC000031308660 1067543502 /nfs/dbraw/zinc/54/35/02/1067543502.db2.gz NXWHTQVVOSZLDP-UHFFFAOYSA-N -8 0 456.063 -1.590 40 0 JAABRL O=c1ccn([C@@H]2O[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000035189340 569677821 /nfs/dbraw/zinc/67/78/21/569677821.db2.gz PGAVKCOVUIYSFO-YDLFOAGRSA-N -4 0 484.140 -2.501 40 0 JAABRL Nc1cnn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1 ZINC000038382752 1067543790 /nfs/dbraw/zinc/54/37/90/1067543790.db2.gz UOVXAGVICVPZQP-SHUUEZRQSA-N -4 0 484.144 -2.817 40 0 JAABRL CC(=O)N[C@@H]1[C@@H](O[C@H]2OC(C(=O)[O-])=C[C@H](O)[C@H]2O)[C@@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O ZINC000044559467 519691180 /nfs/dbraw/zinc/69/11/80/519691180.db2.gz BUJZTFINDCQRGP-GVRSJKECSA-N -2 0 459.382 -4.180 40 0 JAABRL CC(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@@H]1O[C@H]1OC(C(=O)[O-])=C[C@H](O)[C@H]1O ZINC000044559469 519701544 /nfs/dbraw/zinc/70/15/44/519701544.db2.gz BUJZTFINDCQRGP-PTIWMSMWSA-N -2 0 459.382 -4.180 40 0 JAABRL Nc1ccn([C@@H]2O[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@H]2O)c(=O)n1 ZINC000053683723 569589159 /nfs/dbraw/zinc/58/91/59/569589159.db2.gz PCDQPRRSZKQHHS-ZAKLUEHWSA-N -4 0 483.156 -2.212 40 0 in-vivo JAABRL CO[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](C)[C@H](O)[C@H]2O)[C@H]1NC(C)=O ZINC000056874073 569592343 /nfs/dbraw/zinc/59/23/43/569592343.db2.gz RLZVAVSONNOXKH-XRJMVXHISA-N -2 0 489.452 -3.405 40 0 JAABRL Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2[NH3+])c(=O)n1 ZINC000058633440 1067548384 /nfs/dbraw/zinc/54/83/84/1067548384.db2.gz WNVZQYHBHSLUHJ-XVFCMESISA-N -3 0 482.172 -2.246 40 0 in-vitro JAABRL Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@@H]2F)c(=O)n1 ZINC000059065920 1067548292 /nfs/dbraw/zinc/54/82/92/1067548292.db2.gz YKEIUAOIVAXJRI-PXBUCIJWSA-N -4 0 485.147 -1.235 40 0 in-vitro JAABRL O=c1[nH]cc([C@H]2O[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000065748564 1067549349 /nfs/dbraw/zinc/54/93/49/1067549349.db2.gz VEWJOCYCKIZKKV-BDVNFPICSA-N -4 0 484.140 -2.432 40 0 JAABRL O=c1[nH]cc([C@H]2O[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000065748567 1067549451 /nfs/dbraw/zinc/54/94/51/1067549451.db2.gz VEWJOCYCKIZKKV-BNHYGAARSA-N -4 0 484.140 -2.432 40 0 JAABRL O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@H]2F)cc1I ZINC000077292553 569705601 /nfs/dbraw/zinc/70/56/01/569705601.db2.gz PLIRJOIEMCOPIZ-MNCSTQPFSA-N -2 0 452.069 -1.153 40 0 in-vitro JAABRL O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]2F)cc1I ZINC000077292555 569705655 /nfs/dbraw/zinc/70/56/55/569705655.db2.gz PLIRJOIEMCOPIZ-FZGKIIIMSA-N -2 0 452.069 -1.153 40 0 in-vitro JAABRL [NH3+][C@@H]1[C@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O[C@@H]1n1ccc(=O)[nH]c1=O ZINC000078695900 1067552344 /nfs/dbraw/zinc/55/23/44/1067552344.db2.gz RJZLOYMABJJGTA-IHBLQFBFSA-N -3 0 483.156 -2.535 40 0 JAABRL Cc1cn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@H]2O)c(=O)[nH]c1=O ZINC000081168754 1067552153 /nfs/dbraw/zinc/55/21/53/1067552153.db2.gz RZCIEJXAILMSQK-JVZYCSMKSA-N -4 0 498.167 -2.192 40 0 JAABRL Cc1cn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]c1=O ZINC000081168756 1067552306 /nfs/dbraw/zinc/55/23/06/1067552306.db2.gz RZCIEJXAILMSQK-UTSKPXGSSA-N -4 0 498.167 -2.192 40 0 JAABRL Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@@H]2[NH3+])c(=O)n1 ZINC000081982895 1067552228 /nfs/dbraw/zinc/55/22/28/1067552228.db2.gz WNVZQYHBHSLUHJ-PXBUCIJWSA-N -3 0 482.172 -2.246 40 0 JAABRL Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@H]2[NH3+])c(=O)n1 ZINC000081982899 1067552388 /nfs/dbraw/zinc/55/23/88/1067552388.db2.gz WNVZQYHBHSLUHJ-CCXZUQQUSA-N -3 0 482.172 -2.246 40 0 JAABRL Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2[NH3+])c(=O)n1 ZINC000081982903 1067552650 /nfs/dbraw/zinc/55/26/50/1067552650.db2.gz WNVZQYHBHSLUHJ-YDKYIBAVSA-N -3 0 482.172 -2.246 40 0 JAABRL Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@H]2O)c(=O)n1 ZINC000082142138 569708092 /nfs/dbraw/zinc/70/80/92/569708092.db2.gz PCDQPRRSZKQHHS-PXBUCIJWSA-N -4 0 483.156 -2.212 40 0 JAABRL Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)n1 ZINC000082142140 569708068 /nfs/dbraw/zinc/70/80/68/569708068.db2.gz PCDQPRRSZKQHHS-YDKYIBAVSA-N -4 0 483.156 -2.212 40 0 JAABRL CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(C(=O)[O-])=C[C@H](O)[C@H]1OS(=O)(=O)[O-] ZINC000087528523 569718011 /nfs/dbraw/zinc/71/80/11/569718011.db2.gz ZEUCJYOQJTZLFJ-RBCDGZSOSA-N -2 0 459.382 -4.180 40 0 in-vitro JAABRL O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000088466482 569718039 /nfs/dbraw/zinc/71/80/39/569718039.db2.gz PGAVKCOVUIYSFO-YDKYIBAVSA-N -4 0 484.140 -2.501 40 0 in-vitro JAABRL O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@@H]2F)c(=O)[nH]1 ZINC000090614026 1067553075 /nfs/dbraw/zinc/55/30/75/1067553075.db2.gz HCXHLIFQJYSIBK-PXBUCIJWSA-N -4 0 486.131 -1.524 40 0 JAABRL CC(=O)N[C@@H]1[C@@H](O[C@H]2OC(C(=O)[O-])=C[C@H](O)[C@H]2O)[C@@H](OS(=O)(=O)[O-])[C@@H](CO)O[C@@H]1O ZINC000095871277 129926663 /nfs/dbraw/zinc/92/66/63/129926663.db2.gz BWBRFVRXCBBDEH-GVRSJKECSA-N -2 0 459.382 -4.180 40 0 JAABRL CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@H]1OC(C(=O)[O-])=C[C@H](O)[C@H]1O ZINC000095871278 534674911 /nfs/dbraw/zinc/67/49/11/534674911.db2.gz BWBRFVRXCBBDEH-PTIWMSMWSA-N -2 0 459.382 -4.180 40 0 JAABRL CC(=O)N[C@@H]1[C@@H](O[C@@H]2OC(C(=O)[O-])=C[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@@H](O)[C@@H](CO)O[C@@H]1O ZINC000095871279 569729286 /nfs/dbraw/zinc/72/92/86/569729286.db2.gz ZEUCJYOQJTZLFJ-MHQUOALRSA-N -2 0 459.382 -4.180 40 0 JAABRL CCOC(=O)c1[n-][nH]c2c(O)n(-c3cccc(-n4c(O)c5[nH][n-]c(C(=O)OCC)c-5c4=O)c3)c(=O)c1-2 ZINC000101093364 569782264 /nfs/dbraw/zinc/78/22/64/569782264.db2.gz WDGSWORCGOXPFX-CRWXNKLISA-N -2 0 496.436 -1.553 40 0 JAABRL O=c1cnn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[n-]1 ZINC000105059333 1067553712 /nfs/dbraw/zinc/55/37/12/1067553712.db2.gz NCKFQXVRKKNRBB-RAZZTCBWSA-N -5 0 485.128 -3.106 40 0 JAABRL O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@H]2F)c(=O)[nH]1 ZINC000108477652 1067554066 /nfs/dbraw/zinc/55/40/66/1067554066.db2.gz HCXHLIFQJYSIBK-CCXZUQQUSA-N -3 0 486.131 -1.524 40 0 JAABRL Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@H]2F)c(=O)n1 ZINC000108477663 1067554112 /nfs/dbraw/zinc/55/41/12/1067554112.db2.gz YKEIUAOIVAXJRI-CCXZUQQUSA-N -3 0 485.147 -1.235 40 0 JAABRL Nc1ccn([C@H]2O[C@@H](CO[P@@](=O)([O-])O[P@](=O)([O-])C[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1 ZINC000214616283 569876827 /nfs/dbraw/zinc/87/68/27/569876827.db2.gz PEZFHAVVQBLXDV-HKVUECMASA-N -3 0 481.184 -2.101 40 0 JAABRL Nc1ccn([C@H]2O[C@@H](CO[P@@](=O)([O-])O[P@](=O)([O-])C[P@@](=O)([O-])O)[C@@H](O)[C@@H]2O)c(=O)n1 ZINC000214616387 569876818 /nfs/dbraw/zinc/87/68/18/569876818.db2.gz PEZFHAVVQBLXDV-VHKYIWFCSA-N -3 0 481.184 -2.101 40 0 JAABRL NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]3O[C@H](n4cnc5c4ncnc5N)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 ZINC000238950253 570048284 /nfs/dbraw/zinc/04/82/84/570048284.db2.gz XJLXINKUBYWONI-APZUIURZSA-O -3 0 744.417 -2.899 40 0 JAABRL NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]3O[C@H](n4cnc5c4ncnc5N)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@H](O)[C@@H]2O)c1 ZINC000238950256 570048232 /nfs/dbraw/zinc/04/82/32/570048232.db2.gz XJLXINKUBYWONI-KLKNQMSVSA-O -3 0 744.417 -2.899 40 0 JAABRL NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]3O[C@H](n4cnc5c4ncnc5N)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@H](O)[C@H]2O)c1 ZINC000238950259 570048212 /nfs/dbraw/zinc/04/82/12/570048212.db2.gz XJLXINKUBYWONI-KQAFZDJBSA-O -3 0 744.417 -2.899 40 0 JAABRL NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]3O[C@H](n4cnc5c4ncnc5N)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@@H]2O)c1 ZINC000238950261 570048216 /nfs/dbraw/zinc/04/82/16/570048216.db2.gz XJLXINKUBYWONI-MSQPJHSLSA-O -3 0 744.417 -2.899 40 0 JAABRL O=C([O-])C[C@](O)(CC(=O)OCc1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1)C(=O)[O-] ZINC000253615836 560040076 /nfs/dbraw/zinc/04/00/76/560040076.db2.gz XAIUTKHLNZBMEG-CXFWORCUSA-N -2 0 460.388 -2.411 40 0 biogenic,in-vitro JAABRL O=C([O-])C[C@@](O)(CC(=O)OCc1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1)C(=O)[O-] ZINC000253615837 291418068 /nfs/dbraw/zinc/41/80/68/291418068.db2.gz XAIUTKHLNZBMEG-LPMKHUHYSA-N -2 0 460.388 -2.411 40 0 biogenic,in-vitro JAABRL O=C([O-])C[C@](O)(CC(=O)OCc1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1)C(=O)[O-] ZINC000253615838 560040082 /nfs/dbraw/zinc/04/00/82/560040082.db2.gz XAIUTKHLNZBMEG-NJJYIHQUSA-N -2 0 460.388 -2.411 40 0 biogenic,in-vitro JAABRL O=C([O-])C[C@@](O)(CC(=O)OCc1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1)C(=O)[O-] ZINC000253615839 560040071 /nfs/dbraw/zinc/04/00/71/560040071.db2.gz XAIUTKHLNZBMEG-QAJIPSTLSA-N -2 0 460.388 -2.411 40 0 biogenic,in-vitro JAABRL COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@](O)(CC(=O)[O-])[C@H]1CC(=O)[O-] ZINC000257764466 291414527 /nfs/dbraw/zinc/41/45/27/291414527.db2.gz ZGRZULFRVWCUPF-HIKOBKHWSA-N -2 0 452.365 -3.487 40 0 biogenic,in-vitro JAABRL COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@](O)(CC(=O)[O-])[C@@H]1CC(=O)[O-] ZINC000257764467 291414526 /nfs/dbraw/zinc/41/45/26/291414526.db2.gz ZGRZULFRVWCUPF-ISCBDERLSA-N -2 0 452.365 -3.487 40 0 biogenic,in-vitro JAABRL COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@](O)(CC(=O)[O-])[C@H]1CC(=O)[O-] ZINC000257764468 291414525 /nfs/dbraw/zinc/41/45/25/291414525.db2.gz ZGRZULFRVWCUPF-LTRHEVMESA-N -2 0 452.365 -3.487 40 0 biogenic,in-vitro JAABRL COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@](O)(CC(=O)[O-])[C@@H]1CC(=O)[O-] ZINC000257764469 291414524 /nfs/dbraw/zinc/41/45/24/291414524.db2.gz ZGRZULFRVWCUPF-VCTBDLPESA-N -2 0 452.365 -3.487 40 0 biogenic,in-vitro JAABRL O=P([O-])([O-])O[C@H]1C[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])C1 ZINC000299817512 570177733 /nfs/dbraw/zinc/17/77/33/570177733.db2.gz GOTZBJMDLMLYOH-BXKVDMCESA-N -8 0 468.074 -1.308 40 0 biogenic,in-vitro JAABRL O=P([O-])([O-])O[C@H]1C[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])C1 ZINC000299817513 570177726 /nfs/dbraw/zinc/17/77/26/570177726.db2.gz GOTZBJMDLMLYOH-FBXFSONDSA-N -8 0 468.074 -1.308 40 0 biogenic,in-vitro JAABRL O=P([O-])([O-])O[C@H]1C[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])C1 ZINC000299817514 570177714 /nfs/dbraw/zinc/17/77/14/570177714.db2.gz GOTZBJMDLMLYOH-HMWJNGDSSA-N -8 0 468.074 -1.308 40 0 biogenic,in-vitro JAABRL O=P([O-])([O-])O[C@H]1C[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])C1 ZINC000299817515 570177703 /nfs/dbraw/zinc/17/77/03/570177703.db2.gz GOTZBJMDLMLYOH-OMMKOOBNSA-N -8 0 468.074 -1.308 40 0 biogenic,in-vitro JAABRL O=C(N=c1[n-]nc(CCOCCc2n[n-]c(=NC(=O)c3nc[nH]n3)s2)s1)c1nc[nH]n1 ZINC000409333134 1067249433 /nfs/dbraw/zinc/24/94/33/1067249433.db2.gz NLLWCDDOCQPMLN-UHFFFAOYSA-N -2 0 462.481 -1.224 40 0 JAABRL [NH3+][C@@H]1CCN([C@H]2O[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)C(=O)N1 ZINC000584578731 1067025401 /nfs/dbraw/zinc/02/54/01/1067025401.db2.gz NUENCFFZDLZUDW-WXUMCUSRSA-N -3 0 487.188 -2.524 40 0 JAABRL CO[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@H](C)[C@H](O)[C@H]2O)[C@H]1NC(C)=O ZINC000599384324 1067027388 /nfs/dbraw/zinc/02/73/88/1067027388.db2.gz RLZVAVSONNOXKH-WBGCLMCGSA-N -2 0 489.452 -3.405 40 0 JAABRL CC(=O)N([C@@H](C)C(=O)N[C@H](CCC(=O)[O-])C(N)=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H](C)C(=O)[O-])[C@H]1N ZINC000604940601 1067048572 /nfs/dbraw/zinc/04/85/72/1067048572.db2.gz JLUXOCLCUOPGIV-MUPGSPFSSA-N -2 0 492.482 -3.678 40 0 JAABRL CC(=O)N([C@@H](C)C(=O)N[C@H](CCC(=O)[O-])C(N)=O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H](C)C(=O)[O-])[C@H]1N ZINC000604940602 1067048492 /nfs/dbraw/zinc/04/84/92/1067048492.db2.gz JLUXOCLCUOPGIV-XDZLODAMSA-N -2 0 492.482 -3.678 40 0 JAABRL O=c1cnn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)[n-]1 ZINC001529045279 1067500740 /nfs/dbraw/zinc/50/07/40/1067500740.db2.gz NCKFQXVRKKNRBB-XYXSHXKPSA-N -5 0 485.128 -2.694 40 0 JAABRL Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](CO)[C@H]2O)c(=O)n1 ZINC001529045320 1067500865 /nfs/dbraw/zinc/50/08/65/1067500865.db2.gz QJOOQDFZXRKOLN-HIORRCEOSA-N -4 0 497.183 -1.722 40 0 JAABRL Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](CO)[C@@H]2O)c(=O)n1 ZINC001529045324 1067501225 /nfs/dbraw/zinc/50/12/25/1067501225.db2.gz QJOOQDFZXRKOLN-JWIUVKOKSA-N -4 0 497.183 -1.722 40 0 JAABRL Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](CO)[C@@H]2O)c(=O)n1 ZINC001529045325 1067501310 /nfs/dbraw/zinc/50/13/10/1067501310.db2.gz QJOOQDFZXRKOLN-MTSNSDSCSA-N -4 0 497.183 -1.722 40 0 JAABRL Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](CO)[C@H]2O)c(=O)n1 ZINC001529045326 1067501274 /nfs/dbraw/zinc/50/12/74/1067501274.db2.gz QJOOQDFZXRKOLN-SQEXRHODSA-N -4 0 497.183 -1.722 40 0 JAABRL