smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C(=O)[C@]1(C(=O)OCC)Oc2cc(OC)cc(OC)c2C([O-])=C1c1ccccc1 ZINC000003472299 562927163 /nfs/dbraw/zinc/92/71/63/562927163.db2.gz IPMRJRMWTMGXAM-NTKDMRAZSA-N -1 1 456.447 2.497 1 0 in-vitro JEAFMM Cc1cc(COc2ccc(C(=O)N[C@H]3COC[C@]34C(=O)[N-]C(=O)NC4=O)cc2)c2ccccc2n1 ZINC000028892706 563085299 /nfs/dbraw/zinc/08/52/99/563085299.db2.gz CNPXAHGTJQERBN-FQEVSTJZSA-N -1 1 474.473 2.444 1 0 JEAFMM CCOC(=O)[C@@H]1CS[C@@H](c2ccccc2)N1C(=O)c1cn(CCC[N-]C(=O)C(F)(F)F)nn1 ZINC000029044328 563092160 /nfs/dbraw/zinc/09/21/60/563092160.db2.gz DLBKGPAHWJRNIM-RDJZCZTQSA-N -1 1 485.488 2.166 1 0 JEAFMM CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000029328266 563100491 /nfs/dbraw/zinc/10/04/91/563100491.db2.gz YRFIFTHRGXXMRL-PMVMPFDFSA-N -1 1 462.550 2.217 1 0 JEAFMM CC(C)c1c(Sc2ccc(CC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)[nH]c2nc(N)[nH+]c(N)c21 ZINC000040918619 563156399 /nfs/dbraw/zinc/15/63/99/563156399.db2.gz VITYIWQPGWVLBX-ZDUSSCGKSA-N -1 1 486.554 2.374 1 0 JEAFMM Cc1cc(-n2ncc(=O)[n-]c2=O)cc(C)c1Oc1ccc(O)c(S(=O)(=O)N2CCCCC2)c1 ZINC000013487248 562967712 /nfs/dbraw/zinc/96/77/12/562967712.db2.gz HRNYMDIFVOGJRO-UHFFFAOYSA-N -1 1 472.523 2.210 1 0 JEAFMM CCOC(=O)N1CCC(S(=O)(=O)CCCOc2ccc3[nH]c4nc(=O)[n-]c-4cc3c2)CC1 ZINC000013833422 563000488 /nfs/dbraw/zinc/00/04/88/563000488.db2.gz LSTZHXPNRNWHFC-UHFFFAOYSA-N -1 1 462.528 2.209 1 0 JEAFMM O=c1nc2[nH]c3ccc(OCCCS(=O)(=O)N4CCN(Cc5ccc(F)cc5)CC4)cc3cc-2[n-]1 ZINC000026958232 563038111 /nfs/dbraw/zinc/03/81/11/563038111.db2.gz JAJDVAOOUCCSCP-UHFFFAOYSA-N -1 1 499.568 2.460 1 0 JEAFMM O=c1nc2[nH]c3ccc(OCCCS(=O)(=O)N4CCN(Cc5ccccc5)CC4)cc3cc-2[n-]1 ZINC000026987318 563038721 /nfs/dbraw/zinc/03/87/21/563038721.db2.gz JJRVINFKILQRPP-UHFFFAOYSA-N -1 1 481.578 2.321 1 0 JEAFMM Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)CCCCc2ccc3c(n2)NCCC3)C(=O)[O-])cc1 ZINC000028348482 563060934 /nfs/dbraw/zinc/06/09/34/563060934.db2.gz RIXFBZVXQWVSQN-FQEVSTJZSA-N -1 1 474.583 2.009 1 0 JEAFMM N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000029327058 563100513 /nfs/dbraw/zinc/10/05/13/563100513.db2.gz VRINBXDOTCWLFD-PMVMPFDFSA-N -1 1 460.534 2.067 1 0 JEAFMM CCCC[C@H](N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)[P@@](=O)([O-])O ZINC000029405780 563102805 /nfs/dbraw/zinc/10/28/05/563102805.db2.gz FCGWBYAFJPFQLP-HSALFYBXSA-N -1 1 471.535 2.167 1 0 JEAFMM CCCC[C@H](N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)[P@](=O)([O-])O ZINC000029405780 563102806 /nfs/dbraw/zinc/10/28/06/563102806.db2.gz FCGWBYAFJPFQLP-HSALFYBXSA-N -1 1 471.535 2.167 1 0 JEAFMM CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2cc(=O)c3c([O-])c(-c4ccc5c(c4)OCO5)coc-3c2)OC1(C)C ZINC000045338406 563190813 /nfs/dbraw/zinc/19/08/13/563190813.db2.gz DQYVNBGRTSTPCP-WBADGQHESA-N -1 1 472.446 2.145 1 0 JEAFMM CCOC(=O)C(=O)[C@@]1(C(=O)OCC)Oc2cc(OC)cc(OC)c2C([O-])=C1c1ccccc1 ZINC000003472302 562927104 /nfs/dbraw/zinc/92/71/04/562927104.db2.gz IPMRJRMWTMGXAM-DVECYGJZSA-N -1 1 456.447 2.497 1 0 in-vitro JEAFMM CCCC[C@@H](N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)[P@@](=O)([O-])O ZINC000013733513 562985659 /nfs/dbraw/zinc/98/56/59/562985659.db2.gz FCGWBYAFJPFQLP-UFYCRDLUSA-N -1 1 471.535 2.167 1 0 JEAFMM CCCC[C@@H](N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)[P@](=O)([O-])O ZINC000013733513 562985661 /nfs/dbraw/zinc/98/56/61/562985661.db2.gz FCGWBYAFJPFQLP-UFYCRDLUSA-N -1 1 471.535 2.167 1 0 JEAFMM C[C@]12C[C@@H](O)[C@H]3[C@@H](C(=O)C[C@@H]4[C@@]3(C)C([O-])=CC(=O)OC4(C)C)[C@@]13O[C@H]3C(=O)O[C@H]2c1ccoc1 ZINC000100003095 291468284 /nfs/dbraw/zinc/46/82/84/291468284.db2.gz IONZDORHTMCTCZ-JYDIXVBLSA-N -1 1 472.490 2.391 1 0 biogenic,in-vitro JEAFMM COCCNC(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)[O-])[C@H]1c1ccc(OC)cc1 ZINC000013746912 562988206 /nfs/dbraw/zinc/98/82/06/562988206.db2.gz YTEXYPQGEXYVTK-OFAXGOBFSA-N -1 1 456.495 2.028 1 0 JEAFMM Cc1cc(COc2ccc(C(=O)N[C@@H]3COC[C@]34C(=O)[N-]C(=O)NC4=O)cc2)c2ccccc2n1 ZINC000028892701 563085285 /nfs/dbraw/zinc/08/52/85/563085285.db2.gz CNPXAHGTJQERBN-HXUWFJFHSA-N -1 1 474.473 2.444 1 0 JEAFMM CCOC(=O)[C@@H]1CS[C@H](c2ccccc2)N1C(=O)c1cn(CCC[N-]C(=O)C(F)(F)F)nn1 ZINC000029044331 563092178 /nfs/dbraw/zinc/09/21/78/563092178.db2.gz DLBKGPAHWJRNIM-DOTOQJQBSA-N -1 1 485.488 2.166 1 0 JEAFMM CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c([O-])c(=O)n2CCN1CCc1ccccn1 ZINC000036520087 563130753 /nfs/dbraw/zinc/13/07/53/563130753.db2.gz GAMTZJAHNULQKC-UHFFFAOYSA-N -1 1 451.502 2.206 1 0 JEAFMM O=C([O-])c1cn(C2CC2)c2c(F)c(N3C[C@H]4NCCO[C@H]4C3)c(F)c(Br)c2c1=O ZINC000026945557 563037869 /nfs/dbraw/zinc/03/78/69/563037869.db2.gz FGJGIYIDGSOFRI-MNOVXSKESA-N -1 1 470.270 2.252 1 0 JEAFMM COc1cc([C@@H]2[C@H]3CO[C@@]4(O)C(=O)[C@@H]2C=C([C@@H]2CC(=O)c5c(O)cc([O-])cc5O2)[C@@H]34)ccc1O ZINC000031457053 291473156 /nfs/dbraw/zinc/47/31/56/291473156.db2.gz YBGWTZSEYYMFJI-AXUSBXICSA-N -1 1 466.442 2.020 1 0 biogenic,in-vitro JEAFMM O=S(=O)([N-]c1ccc(-n2cnnn2)cc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000001351215 562919919 /nfs/dbraw/zinc/91/99/19/562919919.db2.gz YNPKIUAVJDCZGR-UHFFFAOYSA-N -1 1 462.557 2.028 1 0 JEAFMM COC(=O)CNC(=O)CN1C(=O)N(c2ccccc2)[C@H](N([O-])C(=O)Nc2ccccc2)C1(C)C ZINC000008666121 562948810 /nfs/dbraw/zinc/94/88/10/562948810.db2.gz ZTJYVXFXSNSMOZ-HXUWFJFHSA-N -1 1 469.498 2.246 3 0 JEAFMM CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)N[C@H](CC(C)C)[P@@](=O)([O-])O ZINC000013733510 562985630 /nfs/dbraw/zinc/98/56/30/562985630.db2.gz SHCPGGYTZOGZJG-UFYCRDLUSA-N -1 1 471.535 2.023 1 0 JEAFMM CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)N[C@H](CC(C)C)[P@](=O)([O-])O ZINC000013733510 562985631 /nfs/dbraw/zinc/98/56/31/562985631.db2.gz SHCPGGYTZOGZJG-UFYCRDLUSA-N -1 1 471.535 2.023 1 0 JEAFMM CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(CCC(=O)[O-])cc3)CC2)ccc1O ZINC000013862647 563003017 /nfs/dbraw/zinc/00/30/17/563003017.db2.gz OUYNWHQLXWQJIX-QFIPXVFZSA-N -1 1 477.583 2.073 1 0 JEAFMM [NH3+]CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CC2(C[C@H]1C(=O)[O-])SCCS2 ZINC000029336996 563100756 /nfs/dbraw/zinc/10/07/56/563100756.db2.gz LKMZEKCFMCCVLU-FHWLQOOXSA-N -1 1 495.667 2.021 1 0 JEAFMM CCCc1c(Sc2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)[nH]c2nc(N)[nH+]c(N)c21 ZINC000034637511 563114262 /nfs/dbraw/zinc/11/42/62/563114262.db2.gz HIASMWINOBPTSS-ZDUSSCGKSA-N -1 1 472.527 2.274 1 0 JEAFMM N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000045389722 563194912 /nfs/dbraw/zinc/19/49/12/563194912.db2.gz IOGIFSDWPWMUKN-SDHOMARFSA-N -1 1 471.557 2.322 1 0 JEAFMM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN(c1nc(Cl)nc2[nH]cnc21)C1CC1 ZINC000045390285 563194993 /nfs/dbraw/zinc/19/49/93/563194993.db2.gz HWTXOAGEIAXEDI-HNNXBMFYSA-N -1 1 453.890 2.269 1 0 JEAFMM N=c1oc2cc([O-])ccc2cc1C(=O)NCCCCNC(=O)c1cc2ccc(O)cc2oc1=N ZINC000049071323 563201339 /nfs/dbraw/zinc/20/13/39/563201339.db2.gz GXAZALKJWWMVJZ-UHFFFAOYSA-N -1 1 462.462 2.489 1 0 JEAFMM COC(=O)CNC(=O)CN1C(=O)N(c2ccccc2)[C@@H](N([O-])C(=O)Nc2ccccc2)C1(C)C ZINC000008666120 562948813 /nfs/dbraw/zinc/94/88/13/562948813.db2.gz ZTJYVXFXSNSMOZ-FQEVSTJZSA-N -1 1 469.498 2.246 3 0 JEAFMM O=C(NCCCOc1ccc2[nH]c3nc(=O)[n-]c-3cc2c1)N1CCN(C[C@@H]2CCCCO2)CC1 ZINC000013833414 563000427 /nfs/dbraw/zinc/00/04/27/563000427.db2.gz QSZPAHOPAKGLBY-IBGZPJMESA-N -1 1 468.558 2.070 1 0 JEAFMM O=c1nc2[nH]c3ccc(OCCCS(=O)(=O)N4CCN(CCc5ccccc5)CC4)cc3cc-2[n-]1 ZINC000026955051 563037995 /nfs/dbraw/zinc/03/79/95/563037995.db2.gz NDFSTWDDKOMPEE-UHFFFAOYSA-N -1 1 495.605 2.363 1 0 JEAFMM N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000003823629 562929394 /nfs/dbraw/zinc/92/93/94/562929394.db2.gz AZBAOXFFFLMUBH-SDHOMARFSA-N -1 1 487.556 2.028 1 0 JEAFMM O=C([O-])c1c([N-]S(=O)(=O)c2ccccc2NCCC[NH+](CCO)CCO)ccc2c1CCCC2 ZINC000014964452 563008661 /nfs/dbraw/zinc/00/86/61/563008661.db2.gz KVKKEDOUFNAPMI-UHFFFAOYSA-N -1 1 491.610 2.153 1 0 JEAFMM Cc1cc(C)c2[nH]c(CN(C)C(=O)c3ccc4c(c3)CN(C)C(=O)[C@H](CC(=O)[O-])N4)nc2n1 ZINC000026937476 563037577 /nfs/dbraw/zinc/03/75/77/563037577.db2.gz NHOGMSUOJBIVKK-KRWDZBQOSA-N -1 1 450.499 2.074 1 0 JEAFMM COc1ccc([N-]S(C)(=O)=O)c(C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000028526128 563067861 /nfs/dbraw/zinc/06/78/61/563067861.db2.gz QUZHAJBQEBLXAB-UHFFFAOYSA-N -1 1 461.540 2.190 1 0 JEAFMM CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000029333582 563100667 /nfs/dbraw/zinc/10/06/67/563100667.db2.gz OZYQLWVMXXDGOP-PMVMPFDFSA-N -1 1 494.617 2.314 1 0 JEAFMM COc1cc([C@H]2[C@@H]3CO[C@]4(O)C(=O)[C@H]2C[C@@H]([C@@H]2CC(=O)c5c(O)cc([O-])cc5O2)[C@H]34)ccc1O ZINC000100773819 571819001 /nfs/dbraw/zinc/81/90/01/571819001.db2.gz PGVCJDNRHYVFET-QEUSIDPTSA-N -1 1 468.458 2.100 1 0 endogenous,in-man JEAFMM CCOC(=O)C(=O)[C@]1(C(=O)OCC)Oc2cc(OC)cc(OC)c2C([O-])=C1c1ccccc1 ZINC000003472290 562927142 /nfs/dbraw/zinc/92/71/42/562927142.db2.gz IPMRJRMWTMGXAM-YADARESESA-N -1 1 456.447 2.497 1 0 in-vitro JEAFMM O=C(CCCOc1ccc2[nH]c3nc(=O)[n-]c-3cc2c1)N1CCN(C[C@@H]2CCCCO2)CC1 ZINC000013725852 562984738 /nfs/dbraw/zinc/98/47/38/562984738.db2.gz PTSITFILNBCFEJ-IBGZPJMESA-N -1 1 453.543 2.277 1 0 JEAFMM CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](CC(C)C)N[C@H](CC(C)C)[P@@](=O)([O-])O ZINC000029414102 563103414 /nfs/dbraw/zinc/10/34/14/563103414.db2.gz SHCPGGYTZOGZJG-AABGKKOBSA-N -1 1 471.535 2.023 1 0 JEAFMM CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](CC(C)C)N[C@H](CC(C)C)[P@](=O)([O-])O ZINC000029414102 563103416 /nfs/dbraw/zinc/10/34/16/563103416.db2.gz SHCPGGYTZOGZJG-AABGKKOBSA-N -1 1 471.535 2.023 1 0 JEAFMM Cc1cc(=O)n(-c2ccc(OCCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc2)[n-]1 ZINC000040431122 563143704 /nfs/dbraw/zinc/14/37/04/563143704.db2.gz ZANJKWSGNHJAKG-UHFFFAOYSA-N -1 1 472.479 2.101 1 0 JEAFMM COc1[nH]nc2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)[N-]CC(F)F)c3F)cc21 ZINC000043207241 563168841 /nfs/dbraw/zinc/16/88/41/563168841.db2.gz JVQHHVBSSDMJMG-UHFFFAOYSA-N -1 1 462.385 2.008 1 0 JEAFMM O=C(NCCCOc1ccc2[nH]c3nc(=O)[n-]c-3cc2c1)N1CCN(C[C@H]2CCCCO2)CC1 ZINC000053164240 563205147 /nfs/dbraw/zinc/20/51/47/563205147.db2.gz QSZPAHOPAKGLBY-LJQANCHMSA-N -1 1 468.558 2.070 1 0 JEAFMM CS(=O)(=O)N1CCN(c2nc(-c3nnc(Cc4ccc(F)cc4)o3)c([O-])c3ncccc32)CC1 ZINC000040874191 563151958 /nfs/dbraw/zinc/15/19/58/563151958.db2.gz BAXCOWGDESVVNU-UHFFFAOYSA-N -1 1 484.513 2.197 1 0 JEAFMM CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)N[C@@H](CC(C)C)[P@@](=O)([O-])O ZINC000013733507 562985614 /nfs/dbraw/zinc/98/56/14/562985614.db2.gz SHCPGGYTZOGZJG-SLFFLAALSA-N -1 1 471.535 2.023 1 0 JEAFMM CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)N[C@@H](CC(C)C)[P@](=O)([O-])O ZINC000013733507 562985615 /nfs/dbraw/zinc/98/56/15/562985615.db2.gz SHCPGGYTZOGZJG-SLFFLAALSA-N -1 1 471.535 2.023 1 0 JEAFMM CCOC(=O)N1CCC(n2nnnc2CCCOc2ccc3[nH]c4nc(=O)[n-]c-4cc3c2)CC1 ZINC000013833427 563000516 /nfs/dbraw/zinc/00/05/16/563000516.db2.gz MDHPGRJVNSORFW-UHFFFAOYSA-N -1 1 466.502 2.196 1 0 JEAFMM CCCC[C@H](N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)[P@@](=O)([O-])O ZINC000013733515 562985730 /nfs/dbraw/zinc/98/57/30/562985730.db2.gz FCGWBYAFJPFQLP-SLFFLAALSA-N -1 1 471.535 2.167 1 0 JEAFMM CCCC[C@H](N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)[P@](=O)([O-])O ZINC000013733515 562985731 /nfs/dbraw/zinc/98/57/31/562985731.db2.gz FCGWBYAFJPFQLP-SLFFLAALSA-N -1 1 471.535 2.167 1 0 JEAFMM CCCC[C@@H](N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)[P@@](=O)([O-])O ZINC000029405777 563102843 /nfs/dbraw/zinc/10/28/43/563102843.db2.gz FCGWBYAFJPFQLP-AABGKKOBSA-N -1 1 471.535 2.167 1 0 JEAFMM CCCC[C@@H](N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)[P@](=O)([O-])O ZINC000029405777 563102844 /nfs/dbraw/zinc/10/28/44/563102844.db2.gz FCGWBYAFJPFQLP-AABGKKOBSA-N -1 1 471.535 2.167 1 0 JEAFMM CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](CC(C)C)N[C@@H](CC(C)C)[P@@](=O)([O-])O ZINC000029414099 563103461 /nfs/dbraw/zinc/10/34/61/563103461.db2.gz SHCPGGYTZOGZJG-HSALFYBXSA-N -1 1 471.535 2.023 1 0 JEAFMM CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](CC(C)C)N[C@@H](CC(C)C)[P@](=O)([O-])O ZINC000029414099 563103463 /nfs/dbraw/zinc/10/34/63/563103463.db2.gz SHCPGGYTZOGZJG-HSALFYBXSA-N -1 1 471.535 2.023 1 0 JEAFMM CCOC(=O)C(=O)[C@@]1(C(=O)OCC)Oc2cc(OC)cc(OC)c2C([O-])=C1c1ccccc1 ZINC000003472294 562927098 /nfs/dbraw/zinc/92/70/98/562927098.db2.gz IPMRJRMWTMGXAM-CYFREDJKSA-N -1 1 456.447 2.497 1 0 in-vitro JEAFMM Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCn4cc(C(=O)[O-])cn4)cc[nH]c3=O)nc21 ZINC000049067219 563200733 /nfs/dbraw/zinc/20/07/33/563200733.db2.gz WIQIURXOZWYNQC-UHFFFAOYSA-N -1 1 463.498 2.070 1 0 JEAFMM COc1cc([C@@H]2[C@@H]3CO[C@]4(O)C(=O)[C@H]2C[C@@H]([C@@H]2CC(=O)c5c(O)cc([O-])cc5O2)[C@H]34)ccc1O ZINC000100773815 571818997 /nfs/dbraw/zinc/81/89/97/571818997.db2.gz PGVCJDNRHYVFET-QNAJLRSUSA-N -1 1 468.458 2.100 1 0 endogenous,in-man JEAFMM O=C(CCCOc1ccc2[nH]c3nc(=O)[n-]c-3cc2c1)N1CCN(C[C@H]2CCCCO2)CC1 ZINC000013725856 562984779 /nfs/dbraw/zinc/98/47/79/562984779.db2.gz PTSITFILNBCFEJ-LJQANCHMSA-N -1 1 453.543 2.277 1 0 JEAFMM CC(C)c1nc(Nc2nnnn2C)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-] ZINC000014978036 563010748 /nfs/dbraw/zinc/01/07/48/563010748.db2.gz OWGDGUYWLUBIIC-GUFYHEMZSA-N -1 1 471.493 2.273 1 0 JEAFMM CCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OC[C@@H]([NH3+])C(=O)[O-])OC(=O)CCCCC ZINC000027410550 563043490 /nfs/dbraw/zinc/04/34/90/563043490.db2.gz MIQYPPGTNIFAPO-HUUCEWRRSA-N -1 1 455.441 2.148 1 0 JEAFMM CN(c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1cccc(S(N)(=O)=O)c1 ZINC000028572622 563071403 /nfs/dbraw/zinc/07/14/03/563071403.db2.gz YGJMGSFABPBUSU-UHFFFAOYSA-N -1 1 492.419 2.471 1 0 JEAFMM CC(C)CCn1nc(-c2cccs2)c([O-])c(C2=NS(=O)(=O)c3cc(C(N)=O)ccc3N2)c1=O ZINC000029128730 563096478 /nfs/dbraw/zinc/09/64/78/563096478.db2.gz WHJKGLMZTNOIMD-UHFFFAOYSA-N -1 1 487.563 2.383 1 0 JEAFMM COCCc1cc(CC[C@]2(C)Oc3cc4oc(CO)cc([O-])c-4c(=O)c3C[C@H]2O)ccc1N ZINC000085593549 560065175 /nfs/dbraw/zinc/06/51/75/560065175.db2.gz MBMBOIYKOVJDJR-RDGATRHJSA-N -1 1 455.507 2.449 1 0 biogenic,in-vitro JEAFMM COCCc1cc(CC[C@]2(C)Oc3cc4oc(CO)cc(=O)c4c([O-])c3C[C@H]2O)ccc1N ZINC000085593549 560065177 /nfs/dbraw/zinc/06/51/77/560065177.db2.gz MBMBOIYKOVJDJR-RDGATRHJSA-N -1 1 455.507 2.449 1 0 biogenic,in-vitro JEAFMM CCCCCC(=O)OC[C@@H](CO[P@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-])OC(=O)CCCCC ZINC000013543392 560219375 /nfs/dbraw/zinc/21/93/75/560219375.db2.gz MIQYPPGTNIFAPO-GJZGRUSLSA-N -1 1 455.441 2.148 1 0 in-vitro JEAFMM