smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C/C=C/C=C/c1cc2c(Br)c3c(c([O-])c2c(=O)[nH]1)[C@@]1(CC3)C(=O)c2c(c(O)c3c(c2[O-])C(=O)C=C(OC)C3=O)C1=O ZINC000003917856 561685301 /nfs/dbraw/zinc/68/53/01/561685301.db2.gz VSOMBZPSHIEFJN-MHSJTTIKSA-N -2 3 618.392 4.169 1 30 KIEFHL C/C=C/C=C/c1cc2c(Br)c3c(c([O-])c2c(=O)[nH]1)[C@]1(CC3)C(=O)c2c(c(O)c3c(c2[O-])C(=O)C(OC)=CC3=O)C1=O ZINC000003917856 561685299 /nfs/dbraw/zinc/68/52/99/561685299.db2.gz VSOMBZPSHIEFJN-MHSJTTIKSA-N -2 3 618.392 4.169 1 30 KIEFHL C/C=C/C=C/c1cc2c(I)c3c(c([O-])c2c(=O)[nH]1)[C@@]1(CC3)C(=O)c2c(c(O)c3c(c2[O-])C(=O)C=C(OC)C3=O)C1=O ZINC000003917858 561685307 /nfs/dbraw/zinc/68/53/07/561685307.db2.gz BMFHUAJOZRXTNO-MHSJTTIKSA-N -2 3 665.392 4.011 1 30 KIEFHL C/C=C/C=C/c1cc2c(I)c3c(c([O-])c2c(=O)[nH]1)[C@]1(CC3)C(=O)c2c(c(O)c3c(c2[O-])C(=O)C(OC)=CC3=O)C1=O ZINC000003917858 561685305 /nfs/dbraw/zinc/68/53/05/561685305.db2.gz BMFHUAJOZRXTNO-MHSJTTIKSA-N -2 3 665.392 4.011 1 30 KIEFHL C/C=C/C=C/c1cc2c(Cl)c3c(c([O-])c2c(=O)[nH]1)[C@@]1(CC3)C(=O)c2c(c(O)c3c(c2[O-])C(=O)C=C(OC)C3=O)C1=O ZINC000003917859 561685289 /nfs/dbraw/zinc/68/52/89/561685289.db2.gz BLIFBEZATKSZCT-MHSJTTIKSA-N -2 3 573.941 4.060 1 30 KIEFHL C/C=C/C=C/c1cc2c(Cl)c3c(c([O-])c2c(=O)[nH]1)[C@]1(CC3)C(=O)c2c(c(O)c3c(c2[O-])C(=O)C(OC)=CC3=O)C1=O ZINC000003917859 561685287 /nfs/dbraw/zinc/68/52/87/561685287.db2.gz BLIFBEZATKSZCT-MHSJTTIKSA-N -2 3 573.941 4.060 1 30 KIEFHL CCOCCn1c(COc2ccc(C=CC(=O)c3cc(-c4nn[n-]n4)ccc3[O-])cc2)nc2ccccc21 ZINC000013761570 561727795 /nfs/dbraw/zinc/72/77/95/561727795.db2.gz JVCPEXLEPXEVOW-UKTHLTGXSA-N -2 3 510.554 4.434 1 30 KIEFHL CCOCCn1c(COc2cccc(C=CC(=O)c3cc(-c4nn[n-]n4)ccc3[O-])c2)nc2ccccc21 ZINC000013761571 561727788 /nfs/dbraw/zinc/72/77/88/561727788.db2.gz JGYYMXKLRHYXTD-ZRDIBKRKSA-N -2 3 510.554 4.434 1 30 KIEFHL C=C[C@](C)(CO)c1c([O-])cc2c(c1[O-])C(=O)C1=C(C2=O)[C@H]2C[C@H](C)[C@@H](OC(=O)C(C)C)C[C@H]2C(C)(C)O1 ZINC000014612226 560222918 /nfs/dbraw/zinc/22/29/18/560222918.db2.gz NPKRLSYRZGLPCT-JFSPXNQOSA-N -2 3 512.599 4.206 1 30 in-vitro KIEFHL C/C(=N/[O-])c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(/C(C)=N\[O-])c3)S2(=O)=O)c1 ZINC000027332515 561855243 /nfs/dbraw/zinc/85/52/43/561855243.db2.gz FLCNWWNUGQKUHZ-VRSCTURYSA-N -2 3 688.803 4.263 1 30 KIEFHL COc1cc([C@@H](c2c(O)c(O)c3ccccc3c2O)C2=C([O-])c3ccccc3C(=O)C2=O)cc(Br)c1[O-] ZINC000029236426 562009689 /nfs/dbraw/zinc/00/96/89/562009689.db2.gz BAUQRLNMEGBJFJ-OSOCVKALSA-N -2 3 563.356 4.195 1 30 KIEFHL COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C=C(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000029555760 562032049 /nfs/dbraw/zinc/03/20/49/562032049.db2.gz NHPIDUPPBQZYIV-GQZHKIKZSA-N -2 3 705.532 4.129 1 30 KIEFHL COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C=C(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000029555760 562032048 /nfs/dbraw/zinc/03/20/48/562032048.db2.gz NHPIDUPPBQZYIV-GQZHKIKZSA-N -2 3 705.532 4.129 1 30 KIEFHL CS(=O)(=O)[N-]C(=O)CCn1c2ccc(O)cc2c2c1cc(-c1ccccc1Cl)c1c2C(=O)[N-]C1=O ZINC000038805343 562072276 /nfs/dbraw/zinc/07/22/76/562072276.db2.gz DOAXPKHKQSQJOY-UHFFFAOYSA-N -2 3 511.943 4.010 1 30 KIEFHL O=C([N-]CCCCCc1nn[n-]n1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000043450339 562648580 /nfs/dbraw/zinc/64/85/80/562648580.db2.gz XOVCSUACUGFQOK-UHFFFAOYSA-N -2 3 551.254 4.403 1 30 KIEFHL O=C([N-]CCCCCc1nnn[n-]1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000043450339 562648579 /nfs/dbraw/zinc/64/85/79/562648579.db2.gz XOVCSUACUGFQOK-UHFFFAOYSA-N -2 3 551.254 4.403 1 30 KIEFHL CCCCCCCCCCCCCCCCCCNC(=O)[C@H](COP(=O)([O-])[O-])[N-]S(C)(=O)=O ZINC000043469889 562648653 /nfs/dbraw/zinc/64/86/53/562648653.db2.gz JQSJQAWROQYJDP-NRFANRHFSA-N -3 3 514.666 4.391 1 30 KIEFHL COC1=CC(=O)c2c([O-])c3c(c(O)c2C1=O)C(=O)[C@]1(CCc2c1c([O-])c1c(=O)[nH]c(/C=C/c4csc(NC(C)=O)n4)cc1c2Br)C3=O ZINC000049778143 562680994 /nfs/dbraw/zinc/68/09/94/562680994.db2.gz TVZXZVVRUGHJDY-QCBCWSLWSA-N -2 3 718.494 4.165 1 30 KIEFHL COC1=CC(=O)c2c(O)c3c(c([O-])c2C1=O)C(=O)[C@]1(CCc2c1c([O-])c1c(=O)[nH]c(/C=C/c4csc(NC(C)=O)n4)cc1c2Br)C3=O ZINC000049778143 562680993 /nfs/dbraw/zinc/68/09/93/562680993.db2.gz TVZXZVVRUGHJDY-QCBCWSLWSA-N -2 3 718.494 4.165 1 30 KIEFHL C/C=C/C=C/c1cc2c(Br)c3c(c([O-])c2c(=O)[nH]1)[C@@]1(CC3)C(=O)C2=C(C1=O)C(=O)c1c(O)c(NC3CC3)cc([O-])c1C2=O ZINC000049778153 562680944 /nfs/dbraw/zinc/68/09/44/562680944.db2.gz HXSNUZQRJXBMEL-QZUDLXEJSA-N -2 3 643.446 4.283 1 30 KIEFHL C[C@@H](CNC(=O)c1cc(Br)ccc1[O-])/N=C/c1cc(I)cc(I)c1[O-] ZINC000049781325 562682924 /nfs/dbraw/zinc/68/29/24/562682924.db2.gz SDJKCUGKKXAMLC-MXVVBNHJSA-N -2 3 629.030 4.307 1 30 KIEFHL C[C@H](CNC(=O)c1cc(Br)ccc1[O-])/N=C/c1cc(I)cc(I)c1[O-] ZINC000049781326 562682962 /nfs/dbraw/zinc/68/29/62/562682962.db2.gz SDJKCUGKKXAMLC-KPCMJMSPSA-N -2 3 629.030 4.307 1 30 KIEFHL C=CCc1cc(C(=O)Nc2c([O-])c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(=O)c5ccc(C)[nH]5)[C@H]4O)c(C)c3oc2=O)ccc1[O-] ZINC000072136389 562727913 /nfs/dbraw/zinc/72/79/13/562727913.db2.gz MMMULBZZNWSVGW-ZQZBKPNISA-N -2 3 648.665 4.245 1 30 KIEFHL C=CCc1cc(C(=O)Nc2c([O-])c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](O)[C@H]4OC(=O)c4ccc(C)[nH]4)c(C)c3oc2=O)ccc1[O-] ZINC000072138095 562728647 /nfs/dbraw/zinc/72/86/47/562728647.db2.gz UGFUKEQRKJXIPK-DBPUXHPHSA-N -2 3 648.665 4.245 1 30 KIEFHL COC(=O)CCCc1cc2ccccc2c(CNC(=O)c2c3c(c([O-])cc2OC)[C@@]2(C)C(=CC(=O)C(C(C)=O)=C2[O-])O3)c1 ZINC000073196995 562735251 /nfs/dbraw/zinc/73/52/51/562735251.db2.gz KQYAGEZBMPOAKO-MGBGTMOVSA-N -2 3 585.609 4.498 1 30 KIEFHL COC(=O)CCCc1cc2ccccc2c(CNC(=O)c2c3c(c([O-])cc2OC)[C@@]2(C)C(=CC([O-])=C(C(C)=O)C2=O)O3)c1 ZINC000073196995 562735250 /nfs/dbraw/zinc/73/52/50/562735250.db2.gz KQYAGEZBMPOAKO-MGBGTMOVSA-N -2 3 585.609 4.498 1 30 KIEFHL COC(=O)CCCc1cc2ccccc2c(CNC(=O)c2c3c(c([O-])cc2OC)[C@@]2(C)C(=CC(=O)C(=C(C)[O-])C2=O)O3)c1 ZINC000073196995 562735249 /nfs/dbraw/zinc/73/52/49/562735249.db2.gz KQYAGEZBMPOAKO-MGBGTMOVSA-N -2 3 585.609 4.498 1 30 KIEFHL COC(=O)CCc1cc2ccccc2c(CNC(=O)c2c3c(c([O-])cc2OC)[C@@]2(C)C(=CC(=O)C(C(C)=O)=C2[O-])O3)c1 ZINC000073198512 562735776 /nfs/dbraw/zinc/73/57/76/562735776.db2.gz BLDDPMYSIQFXOT-JGCGQSQUSA-N -2 3 571.582 4.107 1 30 in-vitro KIEFHL COC(=O)CCc1cc2ccccc2c(CNC(=O)c2c3c(c([O-])cc2OC)[C@@]2(C)C(=CC([O-])=C(C(C)=O)C2=O)O3)c1 ZINC000073198512 562735775 /nfs/dbraw/zinc/73/57/75/562735775.db2.gz BLDDPMYSIQFXOT-JGCGQSQUSA-N -2 3 571.582 4.107 1 30 in-vitro KIEFHL COC(=O)CCc1cc2ccccc2c(CNC(=O)c2c3c(c([O-])cc2OC)[C@@]2(C)C(=CC(=O)C(=C(C)[O-])C2=O)O3)c1 ZINC000073198512 562735774 /nfs/dbraw/zinc/73/57/74/562735774.db2.gz BLDDPMYSIQFXOT-JGCGQSQUSA-N -2 3 571.582 4.107 1 30 in-vitro KIEFHL COc1cc([O-])c2c(c1C(=O)NCc1cc(CCC(=O)[O-])cc3ccccc31)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]21C ZINC000073198513 562735782 /nfs/dbraw/zinc/73/57/82/562735782.db2.gz VVDQGDUIBYVXIC-WJOKGBTCSA-N -3 3 557.555 4.019 1 30 KIEFHL COc1cc([O-])c2c(c1C(=O)NCc1cc(CCC(=O)[O-])cc3ccccc31)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]21C ZINC000073198513 562735781 /nfs/dbraw/zinc/73/57/81/562735781.db2.gz VVDQGDUIBYVXIC-WJOKGBTCSA-N -3 3 557.555 4.019 1 30 KIEFHL COc1cc([O-])c2c(c1C(=O)NCc1cc(CCC(=O)[O-])cc3ccccc31)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]21C ZINC000073198513 562735780 /nfs/dbraw/zinc/73/57/80/562735780.db2.gz VVDQGDUIBYVXIC-WJOKGBTCSA-N -3 3 557.555 4.019 1 30 KIEFHL COc1cc([O-])c2c(c1C(=O)NCc1cc(CCCC(=O)[O-])cc3ccccc31)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]21C ZINC000082154050 562740252 /nfs/dbraw/zinc/74/02/52/562740252.db2.gz AIBZQPUCRUZLOJ-JGCGQSQUSA-N -3 3 571.582 4.409 1 30 in-vitro KIEFHL COc1cc([O-])c2c(c1C(=O)NCc1cc(CCCC(=O)[O-])cc3ccccc31)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]21C ZINC000082154050 562740251 /nfs/dbraw/zinc/74/02/51/562740251.db2.gz AIBZQPUCRUZLOJ-JGCGQSQUSA-N -3 3 571.582 4.409 1 30 in-vitro KIEFHL COc1cc([O-])c2c(c1C(=O)NCc1cc(CCCC(=O)[O-])cc3ccccc31)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]21C ZINC000082154050 562740250 /nfs/dbraw/zinc/74/02/50/562740250.db2.gz AIBZQPUCRUZLOJ-JGCGQSQUSA-N -3 3 571.582 4.409 1 30 in-vitro KIEFHL COCc1cc2ccccc2c(CNC(=O)c2c3c(c([O-])cc2OC)[C@@]2(C)C(=CC(=O)C(C(C)=O)=C2[O-])O3)c1 ZINC000082154902 562740403 /nfs/dbraw/zinc/74/04/03/562740403.db2.gz QSIKHNKQCQVSOJ-SSEXGKCCSA-N -2 3 529.545 4.148 1 30 KIEFHL COCc1cc2ccccc2c(CNC(=O)c2c3c(c([O-])cc2OC)[C@@]2(C)C(=CC([O-])=C(C(C)=O)C2=O)O3)c1 ZINC000082154902 562740402 /nfs/dbraw/zinc/74/04/02/562740402.db2.gz QSIKHNKQCQVSOJ-SSEXGKCCSA-N -2 3 529.545 4.148 1 30 KIEFHL COCc1cc2ccccc2c(CNC(=O)c2c3c(c([O-])cc2OC)[C@@]2(C)C(=CC(=O)C(=C(C)[O-])C2=O)O3)c1 ZINC000082154902 562740401 /nfs/dbraw/zinc/74/04/01/562740401.db2.gz QSIKHNKQCQVSOJ-SSEXGKCCSA-N -2 3 529.545 4.148 1 30 KIEFHL COc1cc2ccccc2c(CNC(=O)c2c3c(c([O-])cc2OC)[C@@]2(C)C(=CC(=O)C(C(C)=O)=C2[O-])O3)c1 ZINC000082156811 562740716 /nfs/dbraw/zinc/74/07/16/562740716.db2.gz RVHTZJHRUXAALA-GDLZYMKVSA-N -2 3 515.518 4.010 1 30 KIEFHL COc1cc2ccccc2c(CNC(=O)c2c3c(c([O-])cc2OC)[C@@]2(C)C(=CC(=O)C(=C(C)[O-])C2=O)O3)c1 ZINC000082156811 562740715 /nfs/dbraw/zinc/74/07/15/562740715.db2.gz RVHTZJHRUXAALA-GDLZYMKVSA-N -2 3 515.518 4.010 1 30 KIEFHL COc1cc2ccccc2c(CNC(=O)c2c3c(c([O-])cc2OC)[C@@]2(C)C(=CC([O-])=C(C(C)=O)C2=O)O3)c1 ZINC000082156811 562740714 /nfs/dbraw/zinc/74/07/14/562740714.db2.gz RVHTZJHRUXAALA-GDLZYMKVSA-N -2 3 515.518 4.010 1 30 KIEFHL COc1cc([O-])c2c(=O)c(OC)c3c4c2c1c1c(OC)cc([O-])c2c(=O)c(OC)c(c4c21)C(C(C)=NCCCS(=O)(=O)[O-])=C(C)C3 ZINC000084655047 562747418 /nfs/dbraw/zinc/74/74/18/562747418.db2.gz HKZXWULMTWLEDA-HBHSWBPBSA-N -3 3 649.674 4.409 1 30 KIEFHL COc1cc(=O)c2c([O-])c(OC)c3c4c2c1c1c(OC)cc(=O)c2c([O-])c(OC)c(c4c21)C(C(C)=NCCCS(=O)(=O)[O-])=C(C)C3 ZINC000084655047 562747417 /nfs/dbraw/zinc/74/74/17/562747417.db2.gz HKZXWULMTWLEDA-HBHSWBPBSA-N -3 3 649.674 4.409 1 30 KIEFHL COc1cc([O-])c2c(=O)c(OC)c3c4c2c1c1c(OC)cc(=O)c2c([O-])c(OC)c(c4c21)C(C(C)=NCCCS(=O)(=O)[O-])=C(C)C3 ZINC000084655047 562747416 /nfs/dbraw/zinc/74/74/16/562747416.db2.gz HKZXWULMTWLEDA-HBHSWBPBSA-N -3 3 649.674 4.409 1 30 KIEFHL COc1cc([O-])c2c(c1C(=O)NCc1c(C)ccc3c(F)cccc31)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]21C ZINC000084711074 562750644 /nfs/dbraw/zinc/75/06/44/562750644.db2.gz QLXCUXMVQPHGCW-GDLZYMKVSA-N -2 3 517.509 4.449 1 30 KIEFHL COc1cc([O-])c2c(c1C(=O)NCc1c(C)ccc3c(F)cccc31)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]21C ZINC000084711074 562750643 /nfs/dbraw/zinc/75/06/43/562750643.db2.gz QLXCUXMVQPHGCW-GDLZYMKVSA-N -2 3 517.509 4.449 1 30 KIEFHL COc1cc([O-])c2c(c1C(=O)NCc1c(C)ccc3c(F)cccc31)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]21C ZINC000084711074 562750642 /nfs/dbraw/zinc/75/06/42/562750642.db2.gz QLXCUXMVQPHGCW-GDLZYMKVSA-N -2 3 517.509 4.449 1 30 KIEFHL CCCCC[C@@H]1C[C@H]2CC[C@]1(O)[C@H]1O[C@@H](Oc3cc(C(=O)[O-])cc4cc(C)c(C(C)=O)c([O-])c43)[C@H](O)[C@@H](O)[C@@H]1OC#CC2 ZINC000085511756 291831577 /nfs/dbraw/zinc/83/15/77/291831577.db2.gz QSMPIWDSTYNEAK-WPBOJUOWSA-N -2 3 596.673 4.058 1 30 biogenic,in-vitro KIEFHL CCCCCCCCCCCCCCCCNc1nc(=O)n([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)([O-])O[C@@H]3C[C@H](n4cc(F)c(=O)[n-]c4=O)O[C@@H]3CO)O2)cc1F ZINC000095549364 562759879 /nfs/dbraw/zinc/75/98/79/562759879.db2.gz PNVSGXBBZCZTQV-VCNFNBSBSA-N -2 3 777.800 4.395 1 30 KIEFHL CS(=O)(=O)[N-]C(=O)Cc1cc(I)c(Oc2ccc([O-])c(I)c2)c(I)c1 ZINC000095603277 562780476 /nfs/dbraw/zinc/78/04/76/562780476.db2.gz WPQOERVDOKVKFA-UHFFFAOYSA-N -2 3 699.042 4.457 1 30 KIEFHL N#Cc1c([N-]C(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CCN(Cc1cccc(C(=O)[O-])c1)C2 ZINC000096913646 562800254 /nfs/dbraw/zinc/80/02/54/562800254.db2.gz YHRGOZPAVUNSFO-UHFFFAOYSA-N -2 3 635.551 4.456 1 30 KIEFHL N#Cc1c2c(sc1[N-]C(=O)c1cc(S(=O)(=O)N3CCOCC3)c(Cl)cc1Cl)CN(Cc1ccc(O)c(C(=O)[O-])c1)CC2 ZINC000096913657 562800280 /nfs/dbraw/zinc/80/02/80/562800280.db2.gz UOHHKKYMGUIDCU-UHFFFAOYSA-N -2 3 651.550 4.162 1 30 KIEFHL N#Cc1c([N-]C(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CCN(Cc1ccc(C(=O)[O-])cc1)C2 ZINC000096913678 562800340 /nfs/dbraw/zinc/80/03/40/562800340.db2.gz SKOPCFMQIMAQEJ-UHFFFAOYSA-N -2 3 635.551 4.456 1 30 KIEFHL COc1cc([C@@H](c2c(O)c(O)c3ccccc3c2O)C2=C([O-])c3ccccc3C(=O)C2=O)cc(Br)c1[O-] ZINC000100788717 562807970 /nfs/dbraw/zinc/80/79/70/562807970.db2.gz BAUQRLNMEGBJFJ-VKIDHGPPSA-N -2 3 563.356 4.195 1 30 KIEFHL C[C@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)/C1=C/c1cc(O)c([O-])c(/C=N/CCS(=O)(=O)[O-])c1OS(=O)(=O)[O-] ZINC000101078386 562809021 /nfs/dbraw/zinc/80/90/21/562809021.db2.gz FHQITOIUGPNWFK-RJBWNLDXSA-N -3 3 545.676 4.232 1 30 KIEFHL C[C@H]1CC[C@@H]2C(C)(C)CCC[C@]2(C)/C1=C/c1cc(O)c([O-])c(/C=N/CCS(=O)(=O)[O-])c1OS(=O)(=O)[O-] ZINC000101078390 562809024 /nfs/dbraw/zinc/80/90/24/562809024.db2.gz FHQITOIUGPNWFK-GVANXZLDSA-N -3 3 545.676 4.232 1 30 KIEFHL CCOc1cc2ccccc2c(CNC(=O)c2c3c(c([O-])cc2OC)[C@@]2(C)C(=CC(=O)C(C(C)=O)=C2[O-])O3)c1 ZINC000101468112 562810864 /nfs/dbraw/zinc/81/08/64/562810864.db2.gz YMVHWNQNRJLTTN-SSEXGKCCSA-N -2 3 529.545 4.401 1 30 in-vitro KIEFHL CCOc1cc2ccccc2c(CNC(=O)c2c3c(c([O-])cc2OC)[C@@]2(C)C(=CC(=O)C(=C(C)[O-])C2=O)O3)c1 ZINC000101468112 562810863 /nfs/dbraw/zinc/81/08/63/562810863.db2.gz YMVHWNQNRJLTTN-SSEXGKCCSA-N -2 3 529.545 4.401 1 30 in-vitro KIEFHL CCOc1cc2ccccc2c(CNC(=O)c2c3c(c([O-])cc2OC)[C@@]2(C)C(=CC([O-])=C(C(C)=O)C2=O)O3)c1 ZINC000101468112 562810862 /nfs/dbraw/zinc/81/08/62/562810862.db2.gz YMVHWNQNRJLTTN-SSEXGKCCSA-N -2 3 529.545 4.401 1 30 in-vitro KIEFHL COc1cc([O-])c2c(c1C(=O)NCc1c(C)cc(F)c3ccccc31)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]21C ZINC000101510971 562811117 /nfs/dbraw/zinc/81/11/17/562811117.db2.gz FUOVOICVCWCOJR-GDLZYMKVSA-N -2 3 517.509 4.449 1 30 KIEFHL COc1cc([O-])c2c(c1C(=O)NCc1c(C)cc(F)c3ccccc31)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]21C ZINC000101510971 562811116 /nfs/dbraw/zinc/81/11/16/562811116.db2.gz FUOVOICVCWCOJR-GDLZYMKVSA-N -2 3 517.509 4.449 1 30 KIEFHL COc1cc([O-])c2c(c1C(=O)NCc1c(C)cc(F)c3ccccc31)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]21C ZINC000101510971 562811115 /nfs/dbraw/zinc/81/11/15/562811115.db2.gz FUOVOICVCWCOJR-GDLZYMKVSA-N -2 3 517.509 4.449 1 30 KIEFHL COc1cc([O-])c2c(c1C(=O)NCc1c(C)ccc3cc(F)ccc31)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]21C ZINC000101510972 562811099 /nfs/dbraw/zinc/81/10/99/562811099.db2.gz OTURQPLSERVJKK-GDLZYMKVSA-N -2 3 517.509 4.449 1 30 KIEFHL COc1cc([O-])c2c(c1C(=O)NCc1c(C)ccc3cc(F)ccc31)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]21C ZINC000101510972 562811098 /nfs/dbraw/zinc/81/10/98/562811098.db2.gz OTURQPLSERVJKK-GDLZYMKVSA-N -2 3 517.509 4.449 1 30 KIEFHL COc1cc([O-])c2c(c1C(=O)NCc1c(C)ccc3cc(F)ccc31)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]21C ZINC000101510972 562811097 /nfs/dbraw/zinc/81/10/97/562811097.db2.gz OTURQPLSERVJKK-GDLZYMKVSA-N -2 3 517.509 4.449 1 30 KIEFHL COc1cc([O-])c2c(c1C(=O)NCc1c(C)ccc3ccc(F)cc31)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]21C ZINC000101510973 562811105 /nfs/dbraw/zinc/81/11/05/562811105.db2.gz CELVEDJSTQOXQD-GDLZYMKVSA-N -2 3 517.509 4.449 1 30 KIEFHL COc1cc([O-])c2c(c1C(=O)NCc1c(C)ccc3ccc(F)cc31)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]21C ZINC000101510973 562811104 /nfs/dbraw/zinc/81/11/04/562811104.db2.gz CELVEDJSTQOXQD-GDLZYMKVSA-N -2 3 517.509 4.449 1 30 KIEFHL COc1cc([O-])c2c(c1C(=O)NCc1c(C)ccc3ccc(F)cc31)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]21C ZINC000101510973 562811103 /nfs/dbraw/zinc/81/11/03/562811103.db2.gz CELVEDJSTQOXQD-GDLZYMKVSA-N -2 3 517.509 4.449 1 30 KIEFHL Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CNCC(=O)[O-])C(=O)C(=O)C3C(C)C)C(=CNCC(=O)[O-])C(=O)C(=O)C2C(C)C ZINC000102894832 562813436 /nfs/dbraw/zinc/81/34/36/562813436.db2.gz GVFGFAZBZIUXBQ-QJUDHZBZSA-N -4 3 632.666 4.427 1 30 KIEFHL C=CCn1c(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cs/c1=N\C(P(=O)([O-])[O-])P(=O)([O-])[O-] ZINC000102935284 562813604 /nfs/dbraw/zinc/81/36/04/562813604.db2.gz UJUPMTOMUWJFFQ-PYCFMQQDSA-N -4 3 518.509 4.243 1 30 KIEFHL CC(=O)OC[C@]12Oc3ccc(-c4ccc([O-])c5c4O[C@@]4(COC(C)=O)C(=C(O)C[C@@H](C)[C@H]4OC(C)=O)C5=O)c(O)c3C([O-])=C1C(=O)C[C@@H](C)[C@H]2OC(C)=O ZINC000150347296 562843216 /nfs/dbraw/zinc/84/32/16/562843216.db2.gz RAKGKFLUJPUROQ-ACMZUNAXSA-N -2 3 750.706 4.086 1 30 in-vitro KIEFHL C/C(=N\[O-])c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(/C(C)=N/[O-])c3)S2(=O)=O)c1 ZINC000150522017 562843502 /nfs/dbraw/zinc/84/35/02/562843502.db2.gz FLCNWWNUGQKUHZ-HZXDSJTNSA-N -2 3 688.803 4.263 1 30 KIEFHL Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CNCCS(=O)(=O)[O-])C(=O)C(=O)C3C(C)C)C(=CNCCS(=O)(=O)[O-])C(=O)C(=O)C2C(C)C ZINC000150549968 562844557 /nfs/dbraw/zinc/84/45/57/562844557.db2.gz JXLMYTURVBELLL-JZTLMNBPSA-N -4 3 732.830 4.034 1 30 KIEFHL CC(C)(c1ccc(NC(=O)c2nc(C#N)c[n-]2)c(C2=CCC(C)(C)CC2)c1)N1CCN(CC(=O)[O-])CC1 ZINC000168854765 562851575 /nfs/dbraw/zinc/85/15/75/562851575.db2.gz XQGGAYKLAWXXGV-UHFFFAOYSA-N -2 3 504.635 4.064 1 30 KIEFHL CC(C)(c1ccc(NC(=O)c2ncc(C#N)[n-]2)c(C2=CCC(C)(C)CC2)c1)N1CCN(CC(=O)[O-])CC1 ZINC000168854765 562851574 /nfs/dbraw/zinc/85/15/74/562851574.db2.gz XQGGAYKLAWXXGV-UHFFFAOYSA-N -2 3 504.635 4.064 1 30 KIEFHL COc1cc([C@@H](c2c(O)c(O)c3ccccc3c2O)C2=C([O-])c3ccccc3C(=O)C2=O)cc(Br)c1[O-] ZINC000169305654 562853447 /nfs/dbraw/zinc/85/34/47/562853447.db2.gz BAUQRLNMEGBJFJ-ASHZAFPQSA-N -2 3 563.356 4.195 1 30 KIEFHL COc1cc([C@@H](c2c(O)c(O)c3ccccc3c2O)C2=C([O-])c3ccccc3C(=O)C2=O)cc(Br)c1[O-] ZINC000169305656 562853430 /nfs/dbraw/zinc/85/34/30/562853430.db2.gz BAUQRLNMEGBJFJ-OWOAZTCBSA-N -2 3 563.356 4.195 1 30 KIEFHL CCCCC(=O)OCC(=O)C1=Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169313807 562855673 /nfs/dbraw/zinc/85/56/73/562855673.db2.gz ZWQWNWVWRPWJGM-KDCSTBCASA-N -2 3 755.642 4.207 1 30 KIEFHL CCCCC(=O)OCC(=O)C1=Cc2c([O-])c3c(c(O)c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169313807 562855672 /nfs/dbraw/zinc/85/56/72/562855672.db2.gz ZWQWNWVWRPWJGM-KDCSTBCASA-N -2 3 755.642 4.207 1 30 KIEFHL CCCCC(=O)OCC(=O)C1=Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)C(F)(F)F)[C@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000253635591 562882248 /nfs/dbraw/zinc/88/22/48/562882248.db2.gz ZWQWNWVWRPWJGM-BRLUZMQZSA-N -2 3 755.642 4.207 1 30 KIEFHL CCCCC(=O)OCC(=O)C1=Cc2c([O-])c3c(c(O)c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)C(F)(F)F)[C@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000253635591 562882247 /nfs/dbraw/zinc/88/22/47/562882247.db2.gz ZWQWNWVWRPWJGM-BRLUZMQZSA-N -2 3 755.642 4.207 1 30 KIEFHL CCCCC(=O)OCC(=O)C1=Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)C(F)(F)F)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000253635593 562882240 /nfs/dbraw/zinc/88/22/40/562882240.db2.gz ZWQWNWVWRPWJGM-QLNYPXGNSA-N -2 3 755.642 4.207 1 30 KIEFHL CCCCC(=O)OCC(=O)C1=Cc2c([O-])c3c(c(O)c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)C(F)(F)F)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000253635593 562882239 /nfs/dbraw/zinc/88/22/39/562882239.db2.gz ZWQWNWVWRPWJGM-QLNYPXGNSA-N -2 3 755.642 4.207 1 30 KIEFHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4cc(/C=N/N5CCNCC5)c(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000299823523 562882935 /nfs/dbraw/zinc/88/29/35/562882935.db2.gz IRZJZXCRXAVXFH-XMAFEXNMSA-N -2 3 792.927 4.288 1 30 KIEFHL CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c([O-])c(/C=N/N5CCN(C)CC5)c(c(O)c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C2=O ZINC000299828962 562884691 /nfs/dbraw/zinc/88/46/91/562884691.db2.gz JQXXHWHPUNPDRT-JHURUABYSA-N -2 3 822.953 4.335 1 30 KIEFHL COc1ccc2[nH]c(SCC(=O)c3c4c(c([O-])c(C)c3OC)[C@]3(C)C(=CC([O-])=C(C(C)=O)C3=O)O4)nc2c1 ZINC000299830576 562885287 /nfs/dbraw/zinc/88/52/87/562885287.db2.gz IOUPAMRMPVHLDI-MHZLTWQESA-N -2 3 536.562 4.087 1 30 KIEFHL COc1c(C)c([O-])c2c(c1C(=O)CSc1nc3ccccc3o1)OC1=CC(=O)C(C(C)=O)=C([O-])[C@]12C ZINC000299840536 562888581 /nfs/dbraw/zinc/88/85/81/562888581.db2.gz VIIKBGOIFOMJMM-AREMUKBSSA-N -2 3 507.520 4.343 1 30 KIEFHL COc1c(C)c([O-])c2c(c1C(=O)CSc1nc3ccccc3o1)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@]12C ZINC000299840536 562888580 /nfs/dbraw/zinc/88/85/80/562888580.db2.gz VIIKBGOIFOMJMM-AREMUKBSSA-N -2 3 507.520 4.343 1 30 KIEFHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c([O-])c(/C=N/N5CCN(C)CC5)c(c(O)c4c([O-])c3C)NC(=O)C(C)=C/C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C2=O ZINC000299843961 562889074 /nfs/dbraw/zinc/88/90/74/562889074.db2.gz JQXXHWHPUNPDRT-AAFYCFBESA-N -2 3 822.953 4.335 1 30 KIEFHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c([O-])c(/C=N/N5CCN(C)CC5)c(c(O)c4c([O-])c3C)NC(=O)C(C)=C/C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C2=O ZINC000299843962 562889082 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CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c([O-])c(C=NN5CCN(C)CC5)c(c(O)c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000299844006 562889099 /nfs/dbraw/zinc/88/90/99/562889099.db2.gz JQXXHWHPUNPDRT-NGTQYVDCSA-N -2 3 822.953 4.335 1 30 KIEFHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c([O-])c(C=NN5CCN(C)CC5)c(c(O)c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C2=O ZINC000299844007 562889095 /nfs/dbraw/zinc/88/90/95/562889095.db2.gz JQXXHWHPUNPDRT-SGOJCOEISA-N -2 3 822.953 4.335 1 30 KIEFHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c([O-])c(C=NN5CCN(C)CC5)c(c(O)c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H]1C)C2=O ZINC000299844008 562889109 /nfs/dbraw/zinc/88/91/09/562889109.db2.gz JQXXHWHPUNPDRT-YTVHSMPSSA-N -2 3 822.953 4.335 1 30 KIEFHL 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