smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(-n2ncc(=O)[n-]c2=O)cc(Cl)c1Oc1ccc([O-])c(S(=O)(=O)N2CCCCC2)c1 ZINC000013487249 562967696 /nfs/dbraw/zinc/96/76/96/562967696.db2.gz GUAVICDUHINOJD-UHFFFAOYSA-N -2 0 492.941 2.555 1 0 JFAFRL O=C([O-])C[C@@](O)(CSCCCCCS(=O)(=O)c1ccc(Cl)cc1Cl)C(=O)[O-] ZINC000013758211 562988866 /nfs/dbraw/zinc/98/88/66/562988866.db2.gz AJRSEBQZSZBWGP-MRXNPFEDSA-N -2 0 459.369 2.961 1 0 JFAFRL O=C([O-])[C@@H](NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)[NH2+]CP(=O)([O-])[O-])c1ccccc1 ZINC000027556114 563046411 /nfs/dbraw/zinc/04/64/11/563046411.db2.gz NUGZWZGJOFRYRK-YADHBBJMSA-N -2 0 468.446 2.932 1 0 JFAFRL CC[C@@H](Cc1coc2nc(N)cc(N)c12)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000029562192 563107075 /nfs/dbraw/zinc/10/70/75/563107075.db2.gz IMJCIHFHJWNKIN-YVEFUNNKSA-N -2 0 454.483 2.776 1 0 JFAFRL C/C(=C\CO[P@@](=O)([O-])OP(=O)([O-])[O-])CNC(=O)c1cccc(C(=O)c2ccccc2)c1 ZINC000036330525 563125971 /nfs/dbraw/zinc/12/59/71/563125971.db2.gz JMZZMGICUGUNEK-GXDHUFHOSA-N -3 0 469.323 2.820 1 0 in-vivo JFAFRL COc1cc2oc(=O)c(Cc3c([O-])c4cc(OC)c(OC)cc4oc3=O)c([O-])c2cc1OC ZINC000045259186 563183024 /nfs/dbraw/zinc/18/30/24/563183024.db2.gz QBPJMTXRFMJGAJ-UHFFFAOYSA-N -2 0 456.403 2.936 1 0 JFAFRL O=C([O-])c1ccccc1C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1 ZINC000059511223 563209049 /nfs/dbraw/zinc/20/90/49/563209049.db2.gz VVJPCRAHGNSJDF-UHFFFAOYSA-N -2 0 479.464 2.834 1 0 JFAFRL CC(C)C[C@@H](N[P@](=O)([O-])CNC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000029342367 563101075 /nfs/dbraw/zinc/10/10/75/563101075.db2.gz ASUDVBNLLSQCDJ-MSOLQXFVSA-N -2 0 471.491 2.676 1 0 JFAFRL CSc1ccc(/C=C2\N=CN([N-]S(=O)(=O)c3ccc(Cl)c(C(=O)[O-])c3)C2=O)cc1 ZINC000036151596 563122842 /nfs/dbraw/zinc/12/28/42/563122842.db2.gz KGOACNOBHXCLBC-PXNMLYILSA-N -2 0 451.913 2.865 1 0 JFAFRL O=C([O-])[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1cccs1)NC[P@](=O)([O-])O ZINC000026656394 563032367 /nfs/dbraw/zinc/03/23/67/563032367.db2.gz ITMQFUGUIZVZNR-SFTDATJTSA-N -2 0 488.502 2.863 1 0 JFAFRL COc1ccc(/C=C\c2cc(OC)c(OC)c(OP(=O)([O-])[O-])c2)c(O)c1OP(=O)([O-])[O-] ZINC000040393090 563138270 /nfs/dbraw/zinc/13/82/70/563138270.db2.gz KCNJEDADHYZHKK-PLNGDYQASA-N -4 0 478.283 2.531 1 0 JFAFRL O=C([O-])CC[C@@H](NC(=O)c1ccc(CNc2cccc(C=C3SC(=O)NC3=O)c2)cc1)C(=O)[O-] ZINC000040876939 563152475 /nfs/dbraw/zinc/15/24/75/563152475.db2.gz MOYLGQJYGPYWST-LVSMMTLPSA-N -2 0 483.502 2.670 1 0 JFAFRL O=C([O-])CC[C@H](NC(=O)c1ccc(CNc2ccc(C=C3SC(=O)NC3=O)cc2)cc1)C(=O)[O-] ZINC000040880168 563152835 /nfs/dbraw/zinc/15/28/35/563152835.db2.gz XZISQPLEZJNKDU-PBXDPIQXSA-N -2 0 483.502 2.670 1 0 JFAFRL Nc1nc2sc(CCCCCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1 ZINC000040951561 563159647 /nfs/dbraw/zinc/15/96/47/563159647.db2.gz OBGKKSLNXVLXEM-KRWDZBQOSA-N -2 0 486.550 2.570 1 0 JFAFRL CC(C)CCn1c2cc(C(=O)[O-])ccc2c([O-])c(C2=Nc3ccccc3S(=O)(=O)[N-]2)c1=O ZINC000001489276 562920359 /nfs/dbraw/zinc/92/03/59/562920359.db2.gz SVFGDOWJVNPRKW-UHFFFAOYSA-N -3 0 455.492 2.822 1 0 JFAFRL O=C([O-])C(CCCCn1cnc2c1NC=NC[C@@H]2O)(Cc1cccc(C(F)(F)F)c1)C(=O)[O-] ZINC000001547487 562921119 /nfs/dbraw/zinc/92/11/19/562921119.db2.gz YFHPKJWCBJKRTG-HNNXBMFYSA-N -2 0 468.432 2.767 1 0 JFAFRL O=C([O-])C(CCCCn1cnc2c1NC=NC[C@H]2O)(Cc1cccc(C(F)(F)F)c1)C(=O)[O-] ZINC000003924222 562929967 /nfs/dbraw/zinc/92/99/67/562929967.db2.gz YFHPKJWCBJKRTG-OAHLLOKOSA-N -2 0 468.432 2.767 1 0 JFAFRL CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N(CC(=O)[O-])CC(=O)[O-] ZINC000013537737 562972857 /nfs/dbraw/zinc/97/28/57/562972857.db2.gz HMYHKYDEYDZROK-DLWCCCOASA-N -2 0 488.581 2.521 1 0 JFAFRL O=C([O-])C[C@](O)(CSCCCCCS(=O)(=O)c1ccc(Cl)cc1Cl)C(=O)[O-] ZINC000013758213 562988915 /nfs/dbraw/zinc/98/89/15/562988915.db2.gz AJRSEBQZSZBWGP-INIZCTEOSA-N -2 0 459.369 2.961 1 0 JFAFRL CC(=O)NCCC[C@H](O[P@](=O)([O-])CCCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000026254913 563024609 /nfs/dbraw/zinc/02/46/09/563024609.db2.gz PQTASOOMOSLPST-PMACEKPBSA-N -2 0 468.487 2.572 1 0 JFAFRL COC(=O)[C@H](CC(C)C)NC(=O)N[C@H](C(=O)[O-])c1cc(Br)c([O-])c(Br)c1 ZINC000045348402 563191482 /nfs/dbraw/zinc/19/14/82/563191482.db2.gz DERGPJYUTVHDMK-RYUDHWBXSA-N -2 0 496.152 2.930 1 0 JFAFRL O=C([O-])C(CCCCn1cnc2c1NC=NC[C@H]2O)(Cc1ccc(C(F)(F)F)cc1)C(=O)[O-] ZINC000013807764 562995330 /nfs/dbraw/zinc/99/53/30/562995330.db2.gz JMXRYZISHCQKQY-OAHLLOKOSA-N -2 0 468.432 2.958 1 0 JFAFRL CCC[C@@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-])P(=O)([O-])[O-] ZINC000028254470 563059157 /nfs/dbraw/zinc/05/91/57/563059157.db2.gz LGRFWMSHOJICKW-FHWLQOOXSA-N -2 0 453.476 2.588 1 0 JFAFRL Cc1ccc(-c2nn(CCCCO[P@](=O)([O-])C[P@@](=O)([O-])O)c3ncnc(N)c23)cc1 ZINC000001907966 562924128 /nfs/dbraw/zinc/92/41/28/562924128.db2.gz FSWRIMHLHGSSQW-UHFFFAOYSA-N -2 0 455.348 2.501 1 0 JFAFRL O=C([O-])C1=NN(c2ccc(S(=O)(=O)[O-])cc2)[C@]2(C1)SCC(=O)N2c1nc2ccccc2s1 ZINC000006009778 562936315 /nfs/dbraw/zinc/93/63/15/562936315.db2.gz QMSSWEIIVHQALA-LJQANCHMSA-N -2 0 490.544 2.628 1 0 JFAFRL O=C(N[C@H]1CSCCN(C/C=C/c2ccccc2)C1=O)c1ccc(OP(=O)([O-])[O-])cc1 ZINC000013440997 562963214 /nfs/dbraw/zinc/96/32/14/562963214.db2.gz VNOAELOPLHJIJH-QTWIXLPOSA-N -2 0 462.464 2.545 1 0 JFAFRL CCCCCc1noc([C@H](CC)NC(=O)[C@H](Cc2ccc(OP(=O)([O-])[O-])cc2)NC(C)=O)n1 ZINC000026466704 563027832 /nfs/dbraw/zinc/02/78/32/563027832.db2.gz LSMFOPAHJLBGHK-ROUUACIJSA-N -2 0 482.474 2.589 1 0 JFAFRL C[C@@H](NC(=O)CSCC(=O)[O-])C(=O)S[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-] ZINC000026575689 563030392 /nfs/dbraw/zinc/03/03/92/563030392.db2.gz XTJXURRTARPLIZ-RDTXWAMCSA-N -2 0 461.561 2.932 1 0 JFAFRL O=C([O-])C1=NN(c2ccc(S(=O)(=O)[O-])cc2)[C@@]2(C1)SCC(=O)N2c1nc2ccccc2s1 ZINC000031904702 563108970 /nfs/dbraw/zinc/10/89/70/563108970.db2.gz QMSSWEIIVHQALA-IBGZPJMESA-N -2 0 490.544 2.628 1 0 JFAFRL O=c1cnn(-c2cc(Cl)c(Oc3ccc([O-])c(S(=O)(=O)NC4CCC4)c3)c(Cl)c2)c(=O)[n-]1 ZINC000013487253 562967666 /nfs/dbraw/zinc/96/76/66/562967666.db2.gz LLJGHOITDXIDEQ-UHFFFAOYSA-N -2 0 499.332 2.556 1 0 JFAFRL CC(C)Cn1c(Cc2nc3ccccc3[nH]2)nc2ccc(C(=O)N[C@@H](C[P@@](=O)([O-])O)C(=O)[O-])cc21 ZINC000013860274 563002081 /nfs/dbraw/zinc/00/20/81/563002081.db2.gz SLYQXZVIAACVML-SFHVURJKSA-N -2 0 499.464 2.520 1 0 JFAFRL O=C([O-])[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccccc1O)NC[P@@](=O)([O-])O ZINC000026648601 563031969 /nfs/dbraw/zinc/03/19/69/563031969.db2.gz GISOOERDEXSUJU-VXKWHMMOSA-N -2 0 498.472 2.507 1 0 JFAFRL CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c(C)c1 ZINC000026834288 563036432 /nfs/dbraw/zinc/03/64/32/563036432.db2.gz MMHJXRXOQUNCTE-NRFANRHFSA-N -2 0 480.521 2.614 1 0 JFAFRL O=C([O-])CCN1CSC(=S)N(CCCCCCN2CN(CCC(=O)[O-])CSC2=S)C1 ZINC000028569637 563070462 /nfs/dbraw/zinc/07/04/62/563070462.db2.gz YIUKCZNMMFMNFX-UHFFFAOYSA-N -2 0 494.730 2.598 1 0 JFAFRL CCCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s1 ZINC000013821825 562997719 /nfs/dbraw/zinc/99/77/19/562997719.db2.gz BYKXWUVZFQIAHX-KRWDZBQOSA-N -2 0 486.550 2.757 1 0 JFAFRL CCCCCCc1noc([C@H](CC)NC(=O)[C@H](Cc2ccc(OP(=O)([O-])[O-])cc2)NC(C)=O)n1 ZINC000026472194 563027945 /nfs/dbraw/zinc/02/79/45/563027945.db2.gz VRJQJTCJJWTVOT-OALUTQOASA-N -2 0 496.501 2.979 1 0 JFAFRL O=C([O-])[C@@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)[NH2+]CP(=O)([O-])[O-])c1ccccc1 ZINC000027556116 563046379 /nfs/dbraw/zinc/04/63/79/563046379.db2.gz NUGZWZGJOFRYRK-VXKWHMMOSA-N -2 0 468.446 2.932 1 0 JFAFRL CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])s1 ZINC000029345156 563101236 /nfs/dbraw/zinc/10/12/36/563101236.db2.gz OLNMZHAKEQTRPW-MRXNPFEDSA-N -2 0 472.523 2.780 1 0 JFAFRL Cc1nc2ccc(CN(CCF)c3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])s3)cc2c(=O)[nH]1 ZINC000029390119 563101610 /nfs/dbraw/zinc/10/16/10/563101610.db2.gz IDXSBDMSYRZLIU-MRXNPFEDSA-N -2 0 490.513 2.729 1 0 JFAFRL O=C([O-])CC[C@H](NC(=O)c1ccc(CNc2cccc(C=C3SC(=O)NC3=O)c2)cc1)C(=O)[O-] ZINC000040936774 563158118 /nfs/dbraw/zinc/15/81/18/563158118.db2.gz MOYLGQJYGPYWST-PBXDPIQXSA-N -2 0 483.502 2.670 1 0 JFAFRL O=C([O-])CC[C@@H](NC(=O)c1cccc(CNc2ccc(C=C3SC(=O)NC3=O)cc2)c1)C(=O)[O-] ZINC000058655684 563208621 /nfs/dbraw/zinc/20/86/21/563208621.db2.gz YITBSJALJWUAQA-LVSMMTLPSA-N -2 0 483.502 2.670 1 0 in-vitro JFAFRL O=C([O-])COc1c(Br)c(-c2ccc(NC(=O)CC(=O)[O-])cc2)sc1C(=O)[O-] ZINC000014955165 563007374 /nfs/dbraw/zinc/00/73/74/563007374.db2.gz UYGDTHQGIZMLJM-UHFFFAOYSA-N -3 0 458.242 2.752 1 0 JFAFRL O=C([O-])[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)[NH2+]CP(=O)([O-])[O-] ZINC000026656389 563032401 /nfs/dbraw/zinc/03/24/01/563032401.db2.gz HTFIACKHINSWKI-GOTSBHOMSA-N -2 0 498.472 2.507 1 0 JFAFRL CCC[C@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-])P(=O)([O-])[O-] ZINC000028254476 563059081 /nfs/dbraw/zinc/05/90/81/563059081.db2.gz LGRFWMSHOJICKW-GBESFXJTSA-N -2 0 453.476 2.588 1 0 JFAFRL CC[C@H](Cc1coc2nc(N)cc(N)c12)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000029562195 563107103 /nfs/dbraw/zinc/10/71/03/563107103.db2.gz IMJCIHFHJWNKIN-SJKOYZFVSA-N -2 0 454.483 2.776 1 0 JFAFRL COc1cc(/C=C\c2ccc(OC)c(OP(=O)([O-])[O-])c2OP(=O)([O-])[O-])cc2c1OCO2 ZINC000043022449 563165173 /nfs/dbraw/zinc/16/51/73/563165173.db2.gz IWXVUUJPIBINSU-ARJAWSKDSA-N -4 0 476.267 2.546 1 0 JFAFRL CC(/C=C/C1=C(C)CCCC1(C)C)=C\C=C\C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000043120233 563167353 /nfs/dbraw/zinc/16/73/53/563167353.db2.gz MYIQGWABUWNMFM-MQILXWTHSA-N -3 0 490.553 2.575 1 0 JFAFRL C=CC1=C(C)/C(=C\c2[nH]c(/C=C3\NC(=O)C(C)=C3CCC(=O)[O-])c(CCC(=O)[O-])c2C)NC1=O ZINC000085565564 574416665 /nfs/dbraw/zinc/41/66/65/574416665.db2.gz PMIYFUGIVLGYIZ-YDSWVFJZSA-N -2 0 465.506 2.966 1 0 endogenous,in-vivo JFAFRL O=C([O-])c1nn2c(c1C(=O)[O-])c1cc(NC(=O)Nc3ccc(C(=O)[O-])cc3)c(Cl)cc1[nH]c2=O ZINC000029060864 563093889 /nfs/dbraw/zinc/09/38/89/563093889.db2.gz WTIRFKGNTUXPGJ-UHFFFAOYSA-N -3 0 485.796 2.980 1 0 JFAFRL O=C([O-])c1nn2c(c1C(=O)[O-])c1cc(NC(=O)NCc3ccccc3)c(Cl)cc1[nH]c2=O ZINC000029061074 563093899 /nfs/dbraw/zinc/09/38/99/563093899.db2.gz UYDKGDVXQFFIFP-UHFFFAOYSA-N -2 0 455.814 2.960 1 0 JFAFRL O=C([O-])CC[C@@H](NC(=O)c1ccc(CNc2ccc(C=C3SC(=O)NC3=O)cc2)cc1)C(=O)[O-] ZINC000040934055 563157158 /nfs/dbraw/zinc/15/71/58/563157158.db2.gz XZISQPLEZJNKDU-LVSMMTLPSA-N -2 0 483.502 2.670 1 0 JFAFRL COc1ccc2c(c1)[C@@H](OS(=O)(=O)[O-])[C@H](c1cc(/C=C\C(=O)[O-])cc(OC)c1O)CO2 ZINC000095919067 291487137 /nfs/dbraw/zinc/48/71/37/291487137.db2.gz XKGLTSPFQHSIDD-WEHJQSMCSA-N -2 0 452.437 2.544 1 0 biogenic,in-vitro JFAFRL Cc1nc2ccc(CSc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1 ZINC000013822837 562997909 /nfs/dbraw/zinc/99/79/09/562997909.db2.gz MKCRSFFMTBCMRN-SFHVURJKSA-N -2 0 455.492 2.572 1 0 JFAFRL CS(=O)(=O)Nc1ccc(-c2sc(C(=O)[O-])c(OCC(=O)[O-])c2Br)cc1 ZINC000014955139 563007343 /nfs/dbraw/zinc/00/73/43/563007343.db2.gz CCHCWRCPQOYXJG-UHFFFAOYSA-N -2 0 450.288 2.711 1 0 JFAFRL CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1[P@](=O)([O-])C[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000014976227 563010317 /nfs/dbraw/zinc/01/03/17/563010317.db2.gz IZCQEHKGYUNUAF-VJBWXMMDSA-N -2 0 486.505 2.896 1 0 JFAFRL CC(C)C[C@@H](NC(=O)[C@H](Cc1ccc2c(c1)oc1ccccc12)[NH2+]CP(=O)([O-])[O-])C(=O)[O-] ZINC000027557333 563046532 /nfs/dbraw/zinc/04/65/32/563046532.db2.gz UGKGUEDVMKIJFU-ZWKOTPCHSA-N -2 0 462.439 2.837 1 0 JFAFRL O=C([O-])c1nn2c(c1C(=O)[O-])c1cc(NC(=O)c3ccccc3C(=O)[O-])c(Cl)cc1[nH]c2=O ZINC000029060685 563093904 /nfs/dbraw/zinc/09/39/04/563093904.db2.gz IDUPADROBRBJNT-UHFFFAOYSA-N -3 0 470.781 2.588 1 0 JFAFRL COC(=O)[C@H](CC(C)C)NC(=O)N[C@@H](C(=O)[O-])c1cc(Br)c([O-])c(Br)c1 ZINC000045348405 563191489 /nfs/dbraw/zinc/19/14/89/563191489.db2.gz DERGPJYUTVHDMK-NWDGAFQWSA-N -2 0 496.152 2.930 1 0 JFAFRL C=CC1=C(C)C(=O)N/C1=C\c1[nH]c(/C=C2/NC(=O)C(C)=C2CCC(=O)[O-])c(CCC(=O)[O-])c1C ZINC000085850882 571790136 /nfs/dbraw/zinc/79/01/36/571790136.db2.gz DXWHHYOVLWSVQD-WOEXBRBNSA-N -2 0 465.506 2.966 1 0 endogenous,in-man JFAFRL O=C([O-])C1N=C(c2cscc2NC(=O)[N-]S(=O)(=O)c2ccc3ccccc3c2)NC(=O)C1=O ZINC000003582078 562927278 /nfs/dbraw/zinc/92/72/78/562927278.db2.gz REINIAFSQMDDJU-UHFFFAOYSA-N -2 0 486.487 2.566 1 0 JFAFRL O=C([O-])C(CCCCn1cnc2c1NC=NC[C@H]2O)(Cc1ccccc1C(F)(F)F)C(=O)[O-] ZINC000013807760 562995332 /nfs/dbraw/zinc/99/53/32/562995332.db2.gz JURPGHQCHGTKLD-OAHLLOKOSA-N -2 0 468.432 2.958 1 0 JFAFRL CC(C)Cn1c(Cc2nc3ccccc3[nH]2)nc2ccc(C(=O)N[C@H](C[P@@](=O)([O-])O)C(=O)[O-])cc21 ZINC000013860275 563002089 /nfs/dbraw/zinc/00/20/89/563002089.db2.gz SLYQXZVIAACVML-GOSISDBHSA-N -2 0 499.464 2.520 1 0 JFAFRL CN(Cc1ccc2nc(CF)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])s1 ZINC000029347125 563101456 /nfs/dbraw/zinc/10/14/56/563101456.db2.gz ZPFLYNMEQLMYLY-CQSZACIVSA-N -2 0 476.486 2.551 1 0 JFAFRL CCN(Cc1ccc2nc(CF)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])s1 ZINC000029389216 563101509 /nfs/dbraw/zinc/10/15/09/563101509.db2.gz DYTNTUQBQDDICP-OAHLLOKOSA-N -2 0 490.513 2.941 1 0 JFAFRL C[C@@H](CNS(=O)(=O)c1ccc(-c2ccccc2)cc1)CSN[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000043066322 563166082 /nfs/dbraw/zinc/16/60/82/563166082.db2.gz VRKCTRSTTVIPTL-HNAYVOBHSA-N -2 0 466.581 2.824 1 0 JFAFRL COc1ccc(-c2c(Cl)ncn2-c2ccc(S(=O)(=O)NP(=O)([O-])[O-])cc2)cc1F ZINC000003962153 562931064 /nfs/dbraw/zinc/93/10/64/562931064.db2.gz DEOMXAFNZXYCBQ-UHFFFAOYSA-N -2 0 461.795 2.711 1 0 JFAFRL Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)[O-])cc3)n(CC(=O)[O-])c2=O)cc1 ZINC000012358354 562959646 /nfs/dbraw/zinc/95/96/46/562959646.db2.gz OEYJNMQHKJFMHJ-UHFFFAOYSA-N -2 0 467.522 2.903 1 0 JFAFRL O=C([O-])c1ccc(CSCC2(CSCc3ccc(C(=O)[O-])cc3)NC(=O)NC2=O)cc1 ZINC000027106049 563040380 /nfs/dbraw/zinc/04/03/80/563040380.db2.gz CICLKBGCADKABE-UHFFFAOYSA-N -2 0 460.533 2.828 1 0 JFAFRL O=C([O-])c1nn2c(c1C(=O)[O-])c1cc(NC(=O)Nc3cccc(C(=O)[O-])c3)c(Cl)cc1[nH]c2=O ZINC000029060947 563093869 /nfs/dbraw/zinc/09/38/69/563093869.db2.gz QSAIVGPTRMYMOY-UHFFFAOYSA-N -3 0 485.796 2.980 1 0 JFAFRL CC[C@@H](Cc1coc2nc(N)cc(N)c12)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000029562185 563107060 /nfs/dbraw/zinc/10/70/60/563107060.db2.gz IMJCIHFHJWNKIN-SJCJKPOMSA-N -2 0 454.483 2.776 1 0 JFAFRL Cc1cc2c(c(C(=O)NCCC(=O)[O-])c1)Oc1c(cc(C)cc1C(=O)NCCC(=O)[O-])S2 ZINC000001649650 562922376 /nfs/dbraw/zinc/92/23/76/562922376.db2.gz ILGUTPFLBKPRER-UHFFFAOYSA-N -2 0 458.492 2.969 1 0 JFAFRL COc1cc(Cc2cnc(N)nc2N)cc(OCCC[C@H](CCC(=O)[O-])C(=O)[O-])c1Br ZINC000003871775 562929725 /nfs/dbraw/zinc/92/97/25/562929725.db2.gz SZAVCZNFKJSWRN-GFCCVEGCSA-N -2 0 497.346 2.728 1 0 JFAFRL O=C([O-])CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccccc1)C[P@](=O)([O-])O ZINC000013558490 562974408 /nfs/dbraw/zinc/97/44/08/562974408.db2.gz WFOYCJYFLJCILB-RTWAWAEBSA-N -2 0 496.541 2.849 1 0 JFAFRL O=C([O-])[C@@H]1CCCN1C(=O)C[P@@](=O)([O-])[C@H](CCc1ccccc1)NC(=O)c1ccccc1 ZINC000013599981 562978260 /nfs/dbraw/zinc/97/82/60/562978260.db2.gz XLHBUNPXTBYPMK-VQTJNVASSA-N -2 0 458.451 2.721 1 0 JFAFRL CC(=O)NCCCC[C@H](O[P@](=O)([O-])CCCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000026182575 563023866 /nfs/dbraw/zinc/02/38/66/563023866.db2.gz QYHSZNSKCBAMDM-SFTDATJTSA-N -2 0 482.514 2.962 1 0 JFAFRL Nc1nc(N)c2cc(CNc3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])c4ccccc34)ccc2n1 ZINC000027420292 563043750 /nfs/dbraw/zinc/04/37/50/563043750.db2.gz MZNKKEVLKPDMRG-HXUWFJFHSA-N -2 0 488.504 2.607 1 0 JFAFRL Cc1ccc2nc(C)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027862197 563052153 /nfs/dbraw/zinc/05/21/53/563052153.db2.gz LAGJRJPGUGZVEY-MRXNPFEDSA-N -2 0 455.492 2.739 1 0 JFAFRL CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N[P@](=O)([O-])CNC(=O)OCc1ccccc1)C(=O)[O-] ZINC000013651474 562981561 /nfs/dbraw/zinc/98/15/61/562981561.db2.gz ASUDVBNLLSQCDJ-ROUUACIJSA-N -2 0 471.491 2.676 1 0 JFAFRL Nc1nc(N)c2cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c4ccccc34)ccc2n1 ZINC000013732286 562985360 /nfs/dbraw/zinc/98/53/60/562985360.db2.gz MZNKKEVLKPDMRG-FQEVSTJZSA-N -2 0 488.504 2.607 1 0 JFAFRL CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2c(c1)oc1ccccc12)[NH2+]CP(=O)([O-])[O-])C(=O)[O-] ZINC000013805019 562995094 /nfs/dbraw/zinc/99/50/94/562995094.db2.gz UGKGUEDVMKIJFU-ROUUACIJSA-N -2 0 462.439 2.837 1 0 JFAFRL CCN(Cc1ccc2nc[nH]c(=S)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000013820645 562997554 /nfs/dbraw/zinc/99/75/54/562997554.db2.gz PNCIQIBXULANLY-IBGZPJMESA-N -2 0 468.535 2.993 1 0 JFAFRL CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@@H]1[P@](=O)([O-])C[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000014976181 563010357 /nfs/dbraw/zinc/01/03/57/563010357.db2.gz DGMLSHVZZKUDPN-AABGKKOBSA-N -2 0 452.488 2.700 1 0 in-vitro JFAFRL CCN(Cc1ccc2nc[nH]c(=S)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000028105892 563056222 /nfs/dbraw/zinc/05/62/22/563056222.db2.gz PNCIQIBXULANLY-LJQANCHMSA-N -2 0 468.535 2.993 1 0 JFAFRL CC[C@H](Cc1coc2nc(N)cc(N)c12)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000029562189 563107096 /nfs/dbraw/zinc/10/70/96/563107096.db2.gz IMJCIHFHJWNKIN-PXAZEXFGSA-N -2 0 454.483 2.776 1 0 JFAFRL COc1cc(OC)c(/C=C/S(=O)(=O)Nc2ccc(OC)c(OP(=O)([O-])[O-])c2)c(OC)c1 ZINC000034587129 563113834 /nfs/dbraw/zinc/11/38/34/563113834.db2.gz XNOOKZKOUBTYIF-BQYQJAHWSA-N -2 0 475.412 2.605 1 0 JFAFRL COc1cc(Cc2cnc(N)nc2N)cc(OCCC[C@@H](CCC(=O)[O-])C(=O)[O-])c1Br ZINC000002046955 562924655 /nfs/dbraw/zinc/92/46/55/562924655.db2.gz SZAVCZNFKJSWRN-LBPRGKRZSA-N -2 0 497.346 2.728 1 0 in-vivo JFAFRL O=C([O-])[C@@H]1CCCN1C(=O)C[P@@](=O)([O-])[C@@H](CCc1ccccc1)NC(=O)c1ccccc1 ZINC000013599976 562978265 /nfs/dbraw/zinc/97/82/65/562978265.db2.gz XLHBUNPXTBYPMK-PMACEKPBSA-N -2 0 458.451 2.721 1 0 JFAFRL O=C([O-])C(CCCCn1cnc2c1NC=NC[C@@H]2O)(Cc1ccccc1C(F)(F)F)C(=O)[O-] ZINC000013807762 562995324 /nfs/dbraw/zinc/99/53/24/562995324.db2.gz JURPGHQCHGTKLD-HNNXBMFYSA-N -2 0 468.432 2.958 1 0 JFAFRL O=C([O-])C(CCCCn1cnc2c1NC=NC[C@@H]2O)(Cc1ccc(C(F)(F)F)cc1)C(=O)[O-] ZINC000013807767 562995410 /nfs/dbraw/zinc/99/54/10/562995410.db2.gz JMXRYZISHCQKQY-HNNXBMFYSA-N -2 0 468.432 2.958 1 0 JFAFRL O=C([O-])[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccccc1)[NH2+]CP(=O)([O-])[O-] ZINC000026651357 563032192 /nfs/dbraw/zinc/03/21/92/563032192.db2.gz ZMFXEDLVSXEQSM-GOTSBHOMSA-N -2 0 482.473 2.802 1 0 JFAFRL CS(=O)(=O)N(c1cc(C(F)(F)P(=O)([O-])[O-])ccc1/C=C/c1ccccc1)S(C)(=O)=O ZINC000027564391 563047051 /nfs/dbraw/zinc/04/70/51/563047051.db2.gz JUPLUOFUEJQTPN-CMDGGOBGSA-N -2 0 481.435 2.810 1 0 JFAFRL O=C([O-])C[C@H]([NH2+]CCc1nc(C(=O)[O-])cc2c3ccccc3n(Cc3ccccc3)c21)C(=O)[O-] ZINC000045299216 563185257 /nfs/dbraw/zinc/18/52/57/563185257.db2.gz PRBZMGJCQBYYAX-IBGZPJMESA-N -2 0 461.474 2.996 1 0 JFAFRL