smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cn1 ZINC000001537972 562920719 /nfs/dbraw/zinc/92/07/19/562920719.db2.gz YDMNNAWFHGEYSP-HZMBPMFUSA-N -2 0 468.474 0.763 1 0 JCAFRL Nc1nc(=O)c(SCCCc2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s2)c(N)[nH]1 ZINC000001539231 562920764 /nfs/dbraw/zinc/92/07/64/562920764.db2.gz NQIQMFMYULMMGE-VIFPVBQESA-N -2 0 455.518 0.769 1 0 JCAFRL CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](C(=O)[O-])C(F)(F)CC(=O)[O-])cc1 ZINC000001554703 562921327 /nfs/dbraw/zinc/92/13/27/562921327.db2.gz SMZNAVFRUJEECO-CQSZACIVSA-N -2 0 490.427 0.514 1 0 JCAFRL Nc1nc(N)c2nc(CCSc3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1 ZINC000001570590 562921492 /nfs/dbraw/zinc/92/14/92/562921492.db2.gz FXGBKUVTNNFJHR-CYBMUJFWSA-N -2 0 471.499 0.967 1 0 JCAFRL 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ZINC000012496906 571695900 /nfs/dbraw/zinc/69/59/00/571695900.db2.gz VWNDXSYYCICZGD-ZDUSSCGKSA-N -2 0 457.447 0.215 1 0 endogenous,in-man JCAFRL CC(C)C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)[O-] ZINC000013439204 562962765 /nfs/dbraw/zinc/96/27/65/562962765.db2.gz KRWHSAUSGXMROU-SRVKXCTJSA-N -2 0 495.476 0.679 1 0 JCAFRL Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCS(=O)(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1 ZINC000013454607 562965007 /nfs/dbraw/zinc/96/50/07/562965007.db2.gz DEZOURQTRLKTPD-AWEZNQCLSA-N -2 0 476.471 0.386 1 0 JCAFRL Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CC[P@@](=O)([O-])O)C(=O)[O-])cc3)cc2c(=O)[nH]1 ZINC000013454616 562964966 /nfs/dbraw/zinc/96/49/66/562964966.db2.gz OIGOTHHCNXEMSX-AWEZNQCLSA-N -2 0 476.386 0.676 1 0 JCAFRL Nc1nc2ncc(CNc3ccc(C(=O)N[C@H](CC[P@@](=O)([O-])O)C(=O)[O-])cc3)cc2c(=O)[nH]1 ZINC000013454619 562964997 /nfs/dbraw/zinc/96/49/97/562964997.db2.gz OIGOTHHCNXEMSX-CQSZACIVSA-N -2 0 476.386 0.676 1 0 JCAFRL Nc1nc(=O)c2c([nH]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CC[P@@](=O)([O-])O)C(=O)[O-])cc1)C2 ZINC000013454622 562964987 /nfs/dbraw/zinc/96/49/87/562964987.db2.gz SGOILMDABCVEJA-YGRLFVJLSA-N -2 0 480.418 0.212 1 0 JCAFRL Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CC[P@@](=O)([O-])O)C(=O)[O-])cc1)C2 ZINC000013454625 562965014 /nfs/dbraw/zinc/96/50/14/562965014.db2.gz SGOILMDABCVEJA-HZMBPMFUSA-N -2 0 480.418 0.212 1 0 JCAFRL Nc1nc(=O)c2c([nH]1)NC[C@@H](CNc1ccc(C(=O)N[C@H](CC[P@@](=O)([O-])O)C(=O)[O-])cc1)C2 ZINC000013454628 562964992 /nfs/dbraw/zinc/96/49/92/562964992.db2.gz SGOILMDABCVEJA-QMTHXVAHSA-N -2 0 480.418 0.212 1 0 JCAFRL Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@H](CC[P@@](=O)([O-])O)C(=O)[O-])cc1)C2 ZINC000013454631 562964976 /nfs/dbraw/zinc/96/49/76/562964976.db2.gz SGOILMDABCVEJA-IINYFYTJSA-N -2 0 480.418 0.212 1 0 JCAFRL CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)CCC(=O)[O-] ZINC000013472213 562965738 /nfs/dbraw/zinc/96/57/38/562965738.db2.gz IWXAYPKTQAACDV-HNNXBMFYSA-N -3 0 452.460 0.802 1 0 JCAFRL CCCCCNC(=O)[C@@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])c(F)c1)NC(=O)CCC(=O)[O-] ZINC000013472216 562965768 /nfs/dbraw/zinc/96/57/68/562965768.db2.gz XRSYFJAMVYSLJB-CQSZACIVSA-N -3 0 470.450 0.941 1 0 JCAFRL CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])c(F)c1)NC(=O)CCC(=O)[O-] ZINC000013472217 562965760 /nfs/dbraw/zinc/96/57/60/562965760.db2.gz XRSYFJAMVYSLJB-AWEZNQCLSA-N -3 0 470.450 0.941 1 0 JCAFRL CCCCCNC(=O)[C@H](Cc1ccc(OCC(N)=O)c(C(=O)[O-])c1)NC(=O)CCC(=O)[O-] ZINC000013472228 562965774 /nfs/dbraw/zinc/96/57/74/562965774.db2.gz AGWXRUUTFRNLRR-HNNXBMFYSA-N -2 0 451.476 0.447 1 0 JCAFRL CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)[O-])c(C(N)=O)c1)NC(=O)CCC(=O)[O-] ZINC000013472229 562965736 /nfs/dbraw/zinc/96/57/36/562965736.db2.gz HDJHMZHITWGFCO-HNNXBMFYSA-N -2 0 451.476 0.447 1 0 JCAFRL CCCCCNC(=O)[C@@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)CCC(=O)[O-] ZINC000013472230 562965719 /nfs/dbraw/zinc/96/57/19/562965719.db2.gz IWXAYPKTQAACDV-OAHLLOKOSA-N -3 0 452.460 0.802 1 0 JCAFRL CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)CCC(N)=O ZINC000013472232 562965786 /nfs/dbraw/zinc/96/57/86/562965786.db2.gz MRRAONMIFSJJOW-HNNXBMFYSA-N -2 0 451.476 0.202 1 0 JCAFRL CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)COCC(=O)[O-] ZINC000013472234 562965824 /nfs/dbraw/zinc/96/58/24/562965824.db2.gz CQEVCTGHCNSGBZ-HNNXBMFYSA-N -3 0 468.459 0.038 1 0 JCAFRL CC(C)CCNC(=O)[C@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)CCC(=O)[O-] ZINC000013472245 562965814 /nfs/dbraw/zinc/96/58/14/562965814.db2.gz RSIKKBNCJSEGLH-HNNXBMFYSA-N -3 0 452.460 0.658 1 0 JCAFRL CCOC(CNC(=O)[C@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)CCC(=O)[O-])OCC ZINC000013472248 562965849 /nfs/dbraw/zinc/96/58/49/562965849.db2.gz PGOUTIVORLDASU-HNNXBMFYSA-N -3 0 498.485 0.011 1 0 JCAFRL O=C([O-])CCC(=O)N[C@@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)C(=O)NCC[NH+]1CCCCC1 ZINC000013472253 562965817 /nfs/dbraw/zinc/96/58/17/562965817.db2.gz 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VWHMHTBAZYHYNW-SJCJKPOMSA-N -2 0 457.487 0.641 1 0 JCAFRL Nc1nc(=O)c2c([nH]1)NC[C@H](CCCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2 ZINC000028258433 563059287 /nfs/dbraw/zinc/05/92/87/563059287.db2.gz SWTBYGDYFNKVAR-KBPBESRZSA-N -2 0 458.475 0.629 1 0 JCAFRL Nc1nc(=O)c2c([nH]1)NC[C@@H](CCCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2 ZINC000028258440 563059323 /nfs/dbraw/zinc/05/93/23/563059323.db2.gz SWTBYGDYFNKVAR-KGLIPLIRSA-N -2 0 458.475 0.629 1 0 JCAFRL Nc1nc(=O)c2c([nH]1)NC[C@H](CCCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)N2 ZINC000028258448 563059293 /nfs/dbraw/zinc/05/92/93/563059293.db2.gz SWTBYGDYFNKVAR-UONOGXRCSA-N -2 0 458.475 0.629 1 0 JCAFRL Nc1nc(=O)c2c([nH]1)NC[C@@H](CCCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)N2 ZINC000028258453 563059347 /nfs/dbraw/zinc/05/93/47/563059347.db2.gz SWTBYGDYFNKVAR-ZIAGYGMSSA-N -2 0 458.475 0.629 1 0 JCAFRL Nc1nc2ncc(CCCc3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH]1 ZINC000028260963 563059386 /nfs/dbraw/zinc/05/93/86/563059386.db2.gz MJHZEXKOLNBMAE-CQSZACIVSA-N -2 0 454.443 0.518 1 0 JCAFRL C[C@@H](Cc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)Cc1cnc2nc(N)[nH]c(=O)c2n1 ZINC000028262943 563059445 /nfs/dbraw/zinc/05/94/45/563059445.db2.gz WVWNHESCQDVDTC-XHDPSFHLSA-N -2 0 468.470 0.764 1 0 JCAFRL C[C@H](Cc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)Cc1cnc2nc(N)[nH]c(=O)c2n1 ZINC000028262949 563059384 /nfs/dbraw/zinc/05/93/84/563059384.db2.gz WVWNHESCQDVDTC-IAQYHMDHSA-N -2 0 468.470 0.764 1 0 JCAFRL C[C@H](Cc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C[C@@H]1CNc2[nH]c(N)nc(=O)c2N1 ZINC000028265365 563059522 /nfs/dbraw/zinc/05/95/22/563059522.db2.gz BEYZYYLWBYDYNB-DFBGVHRSSA-N -2 0 472.502 0.875 1 0 JCAFRL C[C@@H](Cc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C[C@@H]1CNc2[nH]c(N)nc(=O)c2N1 ZINC000028265370 581097806 /nfs/dbraw/zinc/09/78/06/581097806.db2.gz BEYZYYLWBYDYNB-GLQYFDAESA-N -2 0 472.502 0.875 1 0 JCAFRL C[C@H](Cc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C[C@H]1CNc2[nH]c(N)nc(=O)c2N1 ZINC000028265375 563059507 /nfs/dbraw/zinc/05/95/07/563059507.db2.gz BEYZYYLWBYDYNB-UGFHNGPFSA-N -2 0 472.502 0.875 1 0 JCAFRL C[C@@H](Cc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C[C@H]1CNc2[nH]c(N)nc(=O)c2N1 ZINC000028265379 581097832 /nfs/dbraw/zinc/09/78/32/581097832.db2.gz BEYZYYLWBYDYNB-CQDKDKBSSA-N -2 0 472.502 0.875 1 0 JCAFRL CC(=O)N[C@@H](CSC(=O)NCCCCCCNC(=O)SC[C@@H](NC(C)=O)C(=O)[O-])C(=O)[O-] ZINC000028469940 563065334 /nfs/dbraw/zinc/06/53/34/563065334.db2.gz FQOXPYMNDYPTJO-OKILXGFUSA-N -2 0 494.592 0.611 1 0 JCAFRL CC(=O)N[C@H](CSC(=O)NCCCCCCNC(=O)SC[C@@H](NC(C)=O)C(=O)[O-])C(=O)[O-] ZINC000028469944 563065326 /nfs/dbraw/zinc/06/53/26/563065326.db2.gz FQOXPYMNDYPTJO-ZIAGYGMSSA-N -2 0 494.592 0.611 1 0 JCAFRL C[C@@H](NC(=O)Cc1ccc2c(c1)OCO2)C(=O)N[C@@H](C)[P@](=O)([O-])C[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000028566029 563069584 /nfs/dbraw/zinc/06/95/84/563069584.db2.gz SNROHQXUBSCZMZ-YRGRVCCFSA-N -3 0 486.414 0.761 1 0 JCAFRL CNc1nc(C(=O)[O-])nc2c1ncn2[C@H]1C[C@H](OP(=O)([O-])[O-])[C@]2(COP(=O)([O-])[O-])C[C@H]12 ZINC000028656399 563074440 /nfs/dbraw/zinc/07/44/40/563074440.db2.gz GUOMGUSMLUKJOQ-WUUFAPOGSA-N -5 0 479.279 0.105 1 0 JCAFRL CNc1nc(I)nc2c1ncn2[C@H]1C[C@H](OP(=O)([O-])[O-])[C@]2(CO)C[C@H]12 ZINC000028701622 563074398 /nfs/dbraw/zinc/07/43/98/563074398.db2.gz AKDCPDVILNDGAL-SMWKGLLFSA-N -2 0 481.187 0.894 1 0 JCAFRL Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC[P@@](=O)([O-])O)C(=O)[O-])cc3)cnc2n1 ZINC000028762511 563078380 /nfs/dbraw/zinc/07/83/80/563078380.db2.gz KXKMDFKRBKTDDZ-ZDUSSCGKSA-N -2 0 490.417 0.337 1 0 JCAFRL Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@H](CCC[P@@](=O)([O-])O)C(=O)[O-])cc3)cnc2n1 ZINC000028762513 563078355 /nfs/dbraw/zinc/07/83/55/563078355.db2.gz KXKMDFKRBKTDDZ-CYBMUJFWSA-N -2 0 490.417 0.337 1 0 JCAFRL O=C(Nc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O ZINC000029135333 563098096 /nfs/dbraw/zinc/09/80/96/563098096.db2.gz GWWIFHMFZRLVIV-XNIJJKJLSA-N -2 0 466.347 0.199 1 0 JCAFRL Nc1nc(=O)c(CCCNc2ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc2F)c(N)[nH]1 ZINC000029209184 563098518 /nfs/dbraw/zinc/09/85/18/563098518.db2.gz FFHQYDNSOGJVFH-CYBMUJFWSA-N -2 0 450.427 0.166 1 0 JCAFRL Nc1nc(=O)c(CCCNc2ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])c(F)c2)c(N)[nH]1 ZINC000029210265 563098503 /nfs/dbraw/zinc/09/85/03/563098503.db2.gz AOYAXFYMQQHMIW-CYBMUJFWSA-N -2 0 450.427 0.166 1 0 JCAFRL COc1cc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])ccc1NCCCc1c(N)[nH]c(N)nc1=O ZINC000029211922 563098576 /nfs/dbraw/zinc/09/85/76/563098576.db2.gz FZVNPRJLVNYBCI-CYBMUJFWSA-N -2 0 462.463 0.035 1 0 JCAFRL Nc1nc(=O)c(CCCNc2ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])c(Cl)c2)c(N)[nH]1 ZINC000029212472 563098626 /nfs/dbraw/zinc/09/86/26/563098626.db2.gz SKAWKWXJCAQOIW-CYBMUJFWSA-N -2 0 466.882 0.680 1 0 JCAFRL NC(=O)CN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000029246794 563099512 /nfs/dbraw/zinc/09/95/12/563099512.db2.gz KOYLJPJGQRHOEQ-KRWDZBQOSA-N -2 0 496.480 0.457 1 0 JCAFRL NC(=O)CN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000029246801 563099514 /nfs/dbraw/zinc/09/95/14/563099514.db2.gz KOYLJPJGQRHOEQ-QGZVFWFLSA-N -2 0 496.480 0.457 1 0 JCAFRL CN(C[C@@H]1CNc2[nH]c(N)nc(=O)c2C1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000029314442 563099824 /nfs/dbraw/zinc/09/98/24/563099824.db2.gz WIWXTJAJYNJGJH-NHYWBVRUSA-N -2 0 458.475 0.533 1 0 JCAFRL CN(C[C@H]1CNc2[nH]c(N)nc(=O)c2C1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000029314449 563099819 /nfs/dbraw/zinc/09/98/19/563099819.db2.gz WIWXTJAJYNJGJH-ABAIWWIYSA-N -2 0 458.475 0.533 1 0 JCAFRL Nc1nc2ncc(CNc3ccc(C(=O)N[C@H](CCS(=O)(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1 ZINC000029334152 563100670 /nfs/dbraw/zinc/10/06/70/563100670.db2.gz DEZOURQTRLKTPD-CQSZACIVSA-N -2 0 476.471 0.386 1 0 JCAFRL CN(Cc1ccc2nc(CO)[nH]c(=O)c2c1)c1cnc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])s1 ZINC000029342008 563101089 /nfs/dbraw/zinc/10/10/89/563101089.db2.gz MVUPNKXGFGBNER-CYBMUJFWSA-N -2 0 475.483 0.968 1 0 JCAFRL CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCCC(=O)[O-])C(=O)[O-])cc1 ZINC000029468387 563104393 /nfs/dbraw/zinc/10/43/93/563104393.db2.gz UGECVWNCMVBWTJ-AWEZNQCLSA-N -2 0 468.474 0.659 1 0 JCAFRL CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCCC(=O)[O-])C(=O)[O-])cc1 ZINC000029468390 563104372 /nfs/dbraw/zinc/10/43/72/563104372.db2.gz UGECVWNCMVBWTJ-CQSZACIVSA-N -2 0 468.474 0.659 1 0 JCAFRL Nc1nc(N)c2c(n1)CC[C@H]1C[C@@H](c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)C(=O)N21 ZINC000029478501 563105101 /nfs/dbraw/zinc/10/51/01/563105101.db2.gz YRTSOTRVDLVFBA-YDHLFZDLSA-N -2 0 468.470 0.524 1 0 JCAFRL Nc1nc(N)c2c(n1)CC[C@@H]1C[C@@H](c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)C(=O)N21 ZINC000029478505 563105114 /nfs/dbraw/zinc/10/51/14/563105114.db2.gz YRTSOTRVDLVFBA-IPYPFGDCSA-N -2 0 468.470 0.524 1 0 JCAFRL CCCNc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)([O-])[O-])[C@@H](COP(=O)([O-])[O-])O1 ZINC000029549794 563106202 /nfs/dbraw/zinc/10/62/02/563106202.db2.gz XWLUZQMBHMEQRH-IVZWLZJFSA-N -4 0 453.285 0.523 1 0 JCAFRL Cc1nc(N)[nH]c(=O)c1N1CCN(c2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)CC1 ZINC000029561933 563107051 /nfs/dbraw/zinc/10/70/51/563107051.db2.gz YCTGGWYAZPXKPA-HNNXBMFYSA-N -2 0 458.475 0.447 1 0 JCAFRL Cc1nc(N)[nH]c(=O)c1N1CCN(c2ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc2)CC1 ZINC000029561937 563107066 /nfs/dbraw/zinc/10/70/66/563107066.db2.gz YCTGGWYAZPXKPA-OAHLLOKOSA-N -2 0 458.475 0.447 1 0 JCAFRL Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OCC3CCCCC3)[C@@H](O)[C@@H]2O)c(=O)n1 ZINC000031475955 563108111 /nfs/dbraw/zinc/10/81/11/563108111.db2.gz AIXDZPFQYGJQRM-REBRKWNGSA-N -2 0 499.350 0.276 1 0 JCAFRL Nc1ncnc2c1ncn2[C@H]1CO[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])C1 ZINC000031998677 581098395 /nfs/dbraw/zinc/09/83/95/581098395.db2.gz JWGHBKKBCOBFMF-RNFRBKRXSA-N -3 0 475.184 0.082 1 0 JCAFRL Nc1ncnc2c1ncn2[C@@H]1CO[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])C1 ZINC000032025375 563109328 /nfs/dbraw/zinc/10/93/28/563109328.db2.gz JWGHBKKBCOBFMF-BQBZGAKWSA-N -4 0 475.184 0.082 1 0 JCAFRL Nc1ncnc2c1ncn2[C@H]1C=C[C@@H](OC[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O1 ZINC000032038616 563109381 /nfs/dbraw/zinc/10/93/81/563109381.db2.gz SQEYXKDKELYPOZ-RQJHMYQMSA-N -4 0 473.168 0.205 1 0 JCAFRL Cc1cn([C@H]2C=C[C@]3(CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])C[C@H]23)c(=O)[nH]c1=O ZINC000032089580 563109466 /nfs/dbraw/zinc/10/94/66/563109466.db2.gz JTFZQNJUWZQTAU-VDDIYKPWSA-N -4 0 474.192 0.306 1 0 JCAFRL Nc1nc(N)c2nc(CN3CCSc4cc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])ccc43)cnc2n1 ZINC000033973764 563111461 /nfs/dbraw/zinc/11/14/61/563111461.db2.gz QFRXXQARDULANA-LBPRGKRZSA-N -2 0 498.525 0.744 1 0 JCAFRL Nc1ncnc2c1ncn2C/C=C\CCO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-] ZINC000034073928 563111985 /nfs/dbraw/zinc/11/19/85/563111985.db2.gz MVXFEBOPQGVACX-UPHRSURJSA-N -4 0 459.185 0.698 1 0 JCAFRL Nc1ncnc2c1ncn2[C@@H]1O[C@H](OC[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])C=C1F ZINC000034820806 563116695 /nfs/dbraw/zinc/11/66/95/563116695.db2.gz VWRYHMYAWKXIKG-QUBYGPBYSA-N -4 0 491.158 0.503 1 0 in-vitro JCAFRL O=C([O-])CC[C@H](NC(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)[O-])C(=O)[O-] ZINC000035802305 563120367 /nfs/dbraw/zinc/12/03/67/563120367.db2.gz GUNPTUQXZIVQBT-UWVGGRQHSA-N -3 0 480.211 0.610 1 0 in-vitro JCAFRL CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](C[C@H](F)C(=O)[O-])C(=O)[O-])cc1 ZINC000036113728 563122408 /nfs/dbraw/zinc/12/24/08/563122408.db2.gz FPCVFWSJHMLPDB-QWHCGFSZSA-N -2 0 472.437 0.216 1 0 JCAFRL Nc1ncnc2c1ncn2[C@@H]1C=C[C@H](OC[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])C1 ZINC000036152036 563122806 /nfs/dbraw/zinc/12/28/06/563122806.db2.gz VUGGRZMGKXPUEU-SFYZADRCSA-N -4 0 471.196 0.664 1 0 JCAFRL 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