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/c1cc2cc3c(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 ZINC000001567821 561677699 /nfs/dbraw/zinc/67/76/99/561677699.db2.gz BZONSJUONOFNNP-MHSJTTIKSA-N -2 3 539.496 3.407 1 30 in-vitro KGEFHL COc1cc2cc3c(c([O-])c2c2c1-c1c([O-])c4c(cc1C[C@](C)(O)CC(=O)O2)C(=O)C(OC)=CC4=O)C(=O)C[C@@](C)(O)C3 ZINC000005839854 561699149 /nfs/dbraw/zinc/69/91/49/561699149.db2.gz FODICJOAXWMHEC-ACHIHNKUSA-N -2 3 588.565 3.318 1 30 KGEFHL COc1cc2cc3c(c([O-])c2c2c1-c1c([O-])c4c(cc1C[C@](C)(O)CC(=O)O2)C(=O)C(OC)=CC4=O)C(=O)C[C@](C)(O)C3 ZINC000005839859 561699190 /nfs/dbraw/zinc/69/91/90/561699190.db2.gz FODICJOAXWMHEC-ZWXJPIIXSA-N -2 3 588.565 3.318 1 30 KGEFHL COc1cc2cc3c(c([O-])c2c2c1-c1c([O-])c4c(cc1C[C@@](C)(O)CC(=O)O2)C(=O)C(OC)=CC4=O)C(=O)C[C@@](C)(O)C3 ZINC000005839866 561699178 /nfs/dbraw/zinc/69/91/78/561699178.db2.gz FODICJOAXWMHEC-AJQTZOPKSA-N -2 3 588.565 3.318 1 30 KGEFHL COc1cc2cc3c(c([O-])c2c2c1-c1c([O-])c4c(cc1C[C@@](C)(O)CC(=O)O2)C(=O)C(OC)=CC4=O)C(=O)C[C@](C)(O)C3 ZINC000005839871 561699136 /nfs/dbraw/zinc/69/91/36/561699136.db2.gz FODICJOAXWMHEC-ROJLCIKYSA-N -2 3 588.565 3.318 1 30 KGEFHL Cc1ccc([C@]2(O)CS/C(=N\C34CC5CC(CC(C5)C3)C4)N2C(P(=O)([O-])[O-])P(=O)([O-])[O-])cc1 ZINC000005923978 561700406 /nfs/dbraw/zinc/70/04/06/561700406.db2.gz FUBICIRCYYLHOK-CSOLUUDDSA-N -4 3 516.493 3.153 1 30 KGEFHL N#Cc1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc([O-])cc2)cc1[O-] ZINC000013474186 561714462 /nfs/dbraw/zinc/71/44/62/561714462.db2.gz YWAKWJQTOAUQRV-XMSQKQJNSA-N -4 3 502.479 3.120 1 30 KGEFHL O=C(CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccccc1)CC(=O)N[O-])NCCc1ccc(S(=O)(=O)[O-])cc1 ZINC000026392867 561786148 /nfs/dbraw/zinc/78/61/48/561786148.db2.gz LDNUXKXHGIVDIF-PXJZQJOASA-N -2 3 658.818 3.088 1 30 KGEFHL CC[C@@H](C)[C@@H]([N-]S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl)C(=O)N[C@H](Cc1cscn1)C(=O)N[O-] ZINC000026508133 561796949 /nfs/dbraw/zinc/79/69/49/561796949.db2.gz NXBVBQPHPBOYBN-OYBNVQJLSA-N -2 3 543.882 3.029 1 30 KGEFHL N#Cc1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@H]2CCC[C@@H]2NC(=O)c2ccc([O-])cc2)cc1[O-] ZINC000026578636 561803663 /nfs/dbraw/zinc/80/36/63/561803663.db2.gz YWAKWJQTOAUQRV-AVRDEDQJSA-N -4 3 502.479 3.120 1 30 KGEFHL N#Cc1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[C@@H]2NC(=O)c2ccc([O-])cc2)cc1[O-] ZINC000026578637 561803674 /nfs/dbraw/zinc/80/36/74/561803674.db2.gz YWAKWJQTOAUQRV-PGRDOPGGSA-N -4 3 502.479 3.120 1 30 KGEFHL O=C([O-])CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccc(Cl)cc1)CC(=O)N[O-] ZINC000026665096 561811028 /nfs/dbraw/zinc/81/10/28/561811028.db2.gz VGJHUMMWUOOYIO-CTNGQTDRSA-N -2 3 510.031 3.221 1 30 KGEFHL CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@H](CSC/C(=N/[O-])c1ccc(Cl)cc1)C(=O)N[O-] ZINC000027081306 561835160 /nfs/dbraw/zinc/83/51/60/561835160.db2.gz FOZOSRMLPGDMBZ-WOGVISRHSA-N -2 3 549.093 3.248 1 30 KGEFHL CC(C)=CCC/C(C)=C/CC/C(C)=C/CN([O-])C(=O)CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)[O-])C(C)C ZINC000027408901 561856048 /nfs/dbraw/zinc/85/60/48/561856048.db2.gz XFNAZXKXVYXMOF-CENHWWTPSA-N -2 3 622.804 3.247 1 30 KGEFHL COc1ccc(/C=C/C(=O)c2c([O-])cc(OCC(=O)N3CCN(Cc4ccc(OC)c(OC)c4OC)CC3)cc2[O-])cc1O ZINC000027551130 561867980 /nfs/dbraw/zinc/86/79/80/561867980.db2.gz LCVAEGDZLGHZOT-VMPITWQZSA-N -2 3 608.644 3.457 1 30 KGEFHL C#CCN(Cc1ccc2nc(Oc3ccccc3)[n-]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027646170 561875752 /nfs/dbraw/zinc/87/57/52/561875752.db2.gz VGGVYBLYVMZQPK-RUZDIDTESA-N -3 3 554.559 3.403 1 30 KGEFHL C#CCN(Cc1ccc2nc(Oc3ccccc3)[n-]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027646175 561875768 /nfs/dbraw/zinc/87/57/68/561875768.db2.gz VGGVYBLYVMZQPK-VWLOTQADSA-N -3 3 554.559 3.403 1 30 KGEFHL O=C([O-])c1nc(Cl)c(C=NNS(=O)(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000027765639 561884579 /nfs/dbraw/zinc/88/45/79/561884579.db2.gz XMSOILZJMKVZDR-VYYCAZPPSA-N -2 3 562.999 3.443 1 30 KGEFHL O=C([O-])c1nc(Cl)c(C=NNS(=O)(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000027765639 561884577 /nfs/dbraw/zinc/88/45/77/561884577.db2.gz XMSOILZJMKVZDR-VYYCAZPPSA-N -2 3 562.999 3.443 1 30 KGEFHL O=C([O-])[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](CC#Cc1ccccc1F)NCP(=O)([O-])[O-] ZINC000029314194 562012353 /nfs/dbraw/zinc/01/23/53/562012353.db2.gz QRJBXCBBMUHKDQ-DQEYMECFSA-N -3 3 524.485 3.140 1 30 KGEFHL COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(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 ZINC000029548793 562030441 /nfs/dbraw/zinc/03/04/41/562030441.db2.gz RQBKPRMOKCVJDU-BTSSXAPNSA-N -2 3 723.547 3.019 1 30 KGEFHL COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C=C(C(=O)CO)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 ZINC000029549045 562030582 /nfs/dbraw/zinc/03/05/82/562030582.db2.gz WFAGTWWCRXNDOW-HVRXFSNBSA-N -2 3 721.531 3.102 1 30 KGEFHL COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C=C(C(=O)CO)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 ZINC000029549045 562030580 /nfs/dbraw/zinc/03/05/80/562030580.db2.gz WFAGTWWCRXNDOW-HVRXFSNBSA-N -2 3 721.531 3.102 1 30 KGEFHL 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)F)[C@@H](O)[C@@H](C)O1 ZINC000029563278 562033754 /nfs/dbraw/zinc/03/37/54/562033754.db2.gz HTRQRUCNDNLJOV-GQZHKIKZSA-N -2 3 655.525 3.494 1 30 KGEFHL 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)F)[C@@H](O)[C@@H](C)O1 ZINC000029563278 562033753 /nfs/dbraw/zinc/03/37/53/562033753.db2.gz HTRQRUCNDNLJOV-GQZHKIKZSA-N -2 3 655.525 3.494 1 30 KGEFHL Cc1ccc([C@@]2(O)CS/C(=N\C34CC5CC(CC(C5)C3)C4)N2C(P(=O)([O-])[O-])P(=O)([O-])[O-])cc1 ZINC000031898455 562036678 /nfs/dbraw/zinc/03/66/78/562036678.db2.gz FUBICIRCYYLHOK-AJXGQGPYSA-N -4 3 516.493 3.153 1 30 KGEFHL CC1=C(CCC(=O)NCCCN2CCN(CCCNC(=O)CCC3=C(C)C(=O)c4cccc([O-])c4C3=O)CC2)C(=O)c2c([O-])cccc2C1=O ZINC000037858540 562062014 /nfs/dbraw/zinc/06/20/14/562062014.db2.gz MABOHBRDFFXADJ-UHFFFAOYSA-N -2 3 684.790 3.380 1 30 KGEFHL CC(C)Oc1cc(-c2ccc(CC[NH2+]C[C@H](O)c3ccc([O-])c([N-]S(C)(=O)=O)c3)cc2)ccc1C(=O)[N-]S(C)(=O)=O ZINC000043077719 562645767 /nfs/dbraw/zinc/64/57/67/562645767.db2.gz IJRUXEBHYFAHRG-SANMLTNESA-N -2 3 605.735 3.348 1 30 KGEFHL C/C=C/C=C/c1cc2cc3c(c([O-])c2c(=O)[nH]1)[C@@]1(CC3)C(=O)C2=C(C1=O)C(=O)c1c(O)c(N(C)C)cc([O-])c1C2=O ZINC000044031799 562651640 /nfs/dbraw/zinc/65/16/40/562651640.db2.gz RMHKEZYIHNNJAR-RMYFUUNOSA-N -2 3 552.539 3.012 1 30 KGEFHL CCCCCCCCCCCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000044460120 562657915 /nfs/dbraw/zinc/65/79/15/562657915.db2.gz ZGCCSDZZDMJDCH-RTZVOMQCSA-N -2 3 664.841 3.138 1 30 KGEFHL CCCCCCCCCCCCCC[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000044460121 562657934 /nfs/dbraw/zinc/65/79/34/562657934.db2.gz ZGCCSDZZDMJDCH-BGXFCQFZSA-N -2 3 664.841 3.138 1 30 KGEFHL C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](CN(C)C)O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000049615968 562666738 /nfs/dbraw/zinc/66/67/38/562666738.db2.gz TYKYHYMIINWSBA-IHKCPQNLSA-N -2 3 703.826 3.361 1 30 KGEFHL O=C(NCC/N=C/c1cc(I)cc(I)c1[O-])c1ccccc1[O-] ZINC000049756331 562674938 /nfs/dbraw/zinc/67/49/38/562674938.db2.gz CDKZGNZJYGVGRN-DJKKODMXSA-N -2 3 536.107 3.156 1 30 KGEFHL CO[C@@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1ccc(Cl)cc1)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]31C ZINC000049780817 562682286 /nfs/dbraw/zinc/68/22/86/562682286.db2.gz RDHNUDNYQBWJBH-CLJLJLNGSA-N -2 3 540.912 3.238 1 30 KGEFHL CO[C@@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1ccc(Cl)cc1)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]31C ZINC000049780817 562682285 /nfs/dbraw/zinc/68/22/85/562682285.db2.gz RDHNUDNYQBWJBH-CLJLJLNGSA-N -2 3 540.912 3.238 1 30 KGEFHL CO[C@@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1ccc(Cl)cc1)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]31C ZINC000049780817 562682284 /nfs/dbraw/zinc/68/22/84/562682284.db2.gz RDHNUDNYQBWJBH-CLJLJLNGSA-N -2 3 540.912 3.238 1 30 KGEFHL CO[C@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1ccc(Cl)cc1)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]31C ZINC000049780818 562682280 /nfs/dbraw/zinc/68/22/80/562682280.db2.gz RDHNUDNYQBWJBH-IZZNHLLZSA-N -2 3 540.912 3.238 1 30 KGEFHL CO[C@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1ccc(Cl)cc1)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]31C ZINC000049780818 562682279 /nfs/dbraw/zinc/68/22/79/562682279.db2.gz RDHNUDNYQBWJBH-IZZNHLLZSA-N -2 3 540.912 3.238 1 30 KGEFHL CO[C@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1ccc(Cl)cc1)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]31C ZINC000049780818 562682278 /nfs/dbraw/zinc/68/22/78/562682278.db2.gz RDHNUDNYQBWJBH-IZZNHLLZSA-N -2 3 540.912 3.238 1 30 KGEFHL CO[C@@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1cccc(Cl)c1)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]31C ZINC000049780831 562682316 /nfs/dbraw/zinc/68/23/16/562682316.db2.gz XNBNGFBDGXWMAT-CLJLJLNGSA-N -2 3 540.912 3.238 1 30 KGEFHL CO[C@@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1cccc(Cl)c1)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]31C ZINC000049780831 562682315 /nfs/dbraw/zinc/68/23/15/562682315.db2.gz XNBNGFBDGXWMAT-CLJLJLNGSA-N -2 3 540.912 3.238 1 30 KGEFHL CO[C@@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1cccc(Cl)c1)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]31C ZINC000049780831 562682314 /nfs/dbraw/zinc/68/23/14/562682314.db2.gz XNBNGFBDGXWMAT-CLJLJLNGSA-N -2 3 540.912 3.238 1 30 KGEFHL CO[C@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1cccc(Cl)c1)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]31C ZINC000049780832 562682295 /nfs/dbraw/zinc/68/22/95/562682295.db2.gz XNBNGFBDGXWMAT-IZZNHLLZSA-N -2 3 540.912 3.238 1 30 KGEFHL CO[C@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1cccc(Cl)c1)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]31C ZINC000049780832 562682294 /nfs/dbraw/zinc/68/22/94/562682294.db2.gz XNBNGFBDGXWMAT-IZZNHLLZSA-N -2 3 540.912 3.238 1 30 KGEFHL CO[C@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1cccc(Cl)c1)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]31C ZINC000049780832 562682293 /nfs/dbraw/zinc/68/22/93/562682293.db2.gz XNBNGFBDGXWMAT-IZZNHLLZSA-N -2 3 540.912 3.238 1 30 KGEFHL CO[C@@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1cc2ccccc2o1)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]31C ZINC000049780846 562682359 /nfs/dbraw/zinc/68/23/59/562682359.db2.gz MOZSBJBEHKKIFF-VSGBNLITSA-N -2 3 546.488 3.331 1 30 KGEFHL CO[C@@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1cc2ccccc2o1)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]31C ZINC000049780846 562682358 /nfs/dbraw/zinc/68/23/58/562682358.db2.gz MOZSBJBEHKKIFF-VSGBNLITSA-N -2 3 546.488 3.331 1 30 KGEFHL CO[C@@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1cc2ccccc2o1)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]31C ZINC000049780846 562682357 /nfs/dbraw/zinc/68/23/57/562682357.db2.gz MOZSBJBEHKKIFF-VSGBNLITSA-N -2 3 546.488 3.331 1 30 KGEFHL CO[C@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1cc2ccccc2o1)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]31C ZINC000049780847 562682392 /nfs/dbraw/zinc/68/23/92/562682392.db2.gz MOZSBJBEHKKIFF-WUFINQPMSA-N -2 3 546.488 3.331 1 30 KGEFHL CO[C@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1cc2ccccc2o1)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]31C ZINC000049780847 562682391 /nfs/dbraw/zinc/68/23/91/562682391.db2.gz MOZSBJBEHKKIFF-WUFINQPMSA-N -2 3 546.488 3.331 1 30 KGEFHL CO[C@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1cc2ccccc2o1)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]31C ZINC000049780847 562682390 /nfs/dbraw/zinc/68/23/90/562682390.db2.gz MOZSBJBEHKKIFF-WUFINQPMSA-N -2 3 546.488 3.331 1 30 KGEFHL CO[C@@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1ccccc1Cl)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]31C ZINC000049802540 562685805 /nfs/dbraw/zinc/68/58/05/562685805.db2.gz LXENAXHSKPGZPE-CLJLJLNGSA-N -2 3 540.912 3.238 1 30 KGEFHL CO[C@@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1ccccc1Cl)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]31C ZINC000049802540 562685804 /nfs/dbraw/zinc/68/58/04/562685804.db2.gz LXENAXHSKPGZPE-CLJLJLNGSA-N -2 3 540.912 3.238 1 30 KGEFHL CO[C@@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1ccccc1Cl)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]31C ZINC000049802540 562685803 /nfs/dbraw/zinc/68/58/03/562685803.db2.gz LXENAXHSKPGZPE-CLJLJLNGSA-N -2 3 540.912 3.238 1 30 KGEFHL CO[C@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1ccccc1Cl)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]31C ZINC000049802541 562685769 /nfs/dbraw/zinc/68/57/69/562685769.db2.gz LXENAXHSKPGZPE-IZZNHLLZSA-N -2 3 540.912 3.238 1 30 KGEFHL CO[C@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1ccccc1Cl)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]31C ZINC000049802541 562685768 /nfs/dbraw/zinc/68/57/68/562685768.db2.gz LXENAXHSKPGZPE-IZZNHLLZSA-N -2 3 540.912 3.238 1 30 KGEFHL CO[C@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1ccccc1Cl)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]31C ZINC000049802541 562685767 /nfs/dbraw/zinc/68/57/67/562685767.db2.gz LXENAXHSKPGZPE-IZZNHLLZSA-N -2 3 540.912 3.238 1 30 KGEFHL O=C(COc1cccc2[nH]cc(S(=O)(=O)c3nnc[n-]3)c21)[N-]S(=O)(=O)c1cc(Cl)c(Cl)s1 ZINC000049872055 562689760 /nfs/dbraw/zinc/68/97/60/562689760.db2.gz CBIXUBXNOLLGBV-UHFFFAOYSA-N -2 3 536.400 3.211 1 30 KGEFHL O=C(COc1cccc2[nH]cc(S(=O)(=O)c3ncn[n-]3)c21)[N-]S(=O)(=O)c1cc(Cl)c(Cl)s1 ZINC000049872055 562689759 /nfs/dbraw/zinc/68/97/59/562689759.db2.gz CBIXUBXNOLLGBV-UHFFFAOYSA-N -2 3 536.400 3.211 1 30 KGEFHL CCCCCCCCCCCCc1cn(-c2nc3c(ncn3[C@@H]3O[C@H](COS(=O)(=O)[N-]C(=O)c4ccccc4[O-])[C@@H](O)[C@H]3O)c(N)n2)nn1 ZINC000058519942 562698463 /nfs/dbraw/zinc/69/84/63/562698463.db2.gz IZIYHQKZTVZLLO-NYBSAPDNSA-N -2 3 701.807 3.044 1 30 in-vitro KGEFHL CN(C)c1ccc(-c2ccc3cc4c(c(O)c3c2)C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]2C4)cc1 ZINC000071296147 562717475 /nfs/dbraw/zinc/71/74/75/562717475.db2.gz OQDOGSLBKLDWIM-UOSGFGQCSA-N -2 3 583.641 3.007 1 30 KGEFHL N#Cc1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@H]2CCC[C@H]2NC(=O)c2ccc([O-])cc2)cc1[O-] ZINC000084506061 562743232 /nfs/dbraw/zinc/74/32/32/562743232.db2.gz YWAKWJQTOAUQRV-GCJKJVERSA-N -4 3 502.479 3.120 1 30 KGEFHL COc1cc([O-])c2c3c4c5c6c(c([O-])cc(OC)c6c13)C(=O)[C@@H](OC)[C@]5(C[C@H](C)O)[C@H](C(C)=O)C4=C(OC)C2=O ZINC000084602148 562743992 /nfs/dbraw/zinc/74/39/92/562743992.db2.gz BRUZRJKHXRRPCZ-OAZLNQTISA-N -2 3 548.544 3.414 1 30 KGEFHL COc1cc([O-])c2c3c4c5c6c(c([O-])cc(OC)c6c13)C(=O)[C@@H](OC)[C@]5(C[C@@H](C)O)[C@H](C(C)=O)C4=C(OC)C2=O ZINC000084602149 562743983 /nfs/dbraw/zinc/74/39/83/562743983.db2.gz BRUZRJKHXRRPCZ-PGYYVEEJSA-N -2 3 548.544 3.414 1 30 KGEFHL O=C(NCCCSCCNC(=O)/C(Cc1ccc([O-])c(Br)c1)=N/[O-])/C(Cc1ccc([O-])c(Br)c1)=N/[O-] ZINC000084652885 562746697 /nfs/dbraw/zinc/74/66/97/562746697.db2.gz BDYSKDIFUSBAPW-UOSOPFLXSA-N -4 3 646.358 3.424 1 30 KGEFHL O=C([O-])CC(=O)OC[C@@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc([O-])cc4)coc3c2)[C@H]2OCCc3ccccc3CC#CO[C@@H]2[C@H]1O ZINC000085504372 565129361 /nfs/dbraw/zinc/12/93/61/565129361.db2.gz RNOIBGWSRDXRTC-UPTJZYPYSA-N -2 3 642.613 3.178 1 30 biogenic,in-vitro KGEFHL CC(=O)OC[C@H]1O[C@@H](Sc2nnc(-c3ccccc3[O-])n2/N=C/c2cc(Br)ccc2[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000095604800 562781212 /nfs/dbraw/zinc/78/12/12/562781212.db2.gz ZPTSLHNIWLJWQU-OBPKRSRSSA-N -2 3 721.539 3.176 1 30 KGEFHL CC(=O)OC[C@H]1O[C@@H](Sc2nnc(-c3ccccc3[O-])n2/N=C/c2cc(Cl)ccc2[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000095605494 562781557 /nfs/dbraw/zinc/78/15/57/562781557.db2.gz VMQJLRZBHDQVDZ-OBPKRSRSSA-N -2 3 677.088 3.067 1 30 KGEFHL N#Cc1cc([N+](=O)[O-])ccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2cn(CCO)c3c4cccnc4c([O-])cc3c2=O)cc1 ZINC000103288312 562823920 /nfs/dbraw/zinc/82/39/20/562823920.db2.gz RWTKYZADKPACHW-UHFFFAOYSA-N -2 3 600.569 3.081 1 30 KGEFHL CC(=O)c1c(C)cc2cc(C(=O)[O-])cc(O[C@@H]3O[C@H]4[C@@H](OC#CC[C@H]5CC[C@]4(O)CC54CCCC4)[C@H](O)[C@H]3O)c2c1[O-] ZINC000103569506 560052078 /nfs/dbraw/zinc/05/20/78/560052078.db2.gz PYJIJOFKFXZBGB-MBBVGHHOSA-N -2 3 580.630 3.422 1 30 biogenic,in-vitro KGEFHL Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CN[C@@H](CO)C(=O)[O-])C(=O)C(=O)C3C(C)C)C(=CN[C@@H](CO)C(=O)[O-])C(=O)C(=O)C2C(C)C ZINC000150599550 562847043 /nfs/dbraw/zinc/84/70/43/562847043.db2.gz QKAIXTWRQCKYSF-GYDWCZOJSA-N -4 3 692.718 3.149 1 30 KGEFHL Cc1ccc2c(C)c3c(c([O-])c2c1O)C(=O)[C@]1(O)C(=O)C(C(C)NNc2ccccc2)=C([O-])C(N)=C1C3 ZINC000169320605 562856457 /nfs/dbraw/zinc/85/64/57/562856457.db2.gz NLDMUVBCGOLDTO-LTLZAMMGSA-N -2 3 501.539 3.164 1 30 KGEFHL CC(=Nc1ccc(CC(=O)[O-])cc1)C1=C([O-])[C@H]([NH3+])[C@@H]2Cc3c(C)c4ccc(C)c(O)c4c([O-])c3C(=O)[C@]2(O)C1=O ZINC000169321396 562856653 /nfs/dbraw/zinc/85/66/53/562856653.db2.gz SVXNCYNFLNXGPI-UXCLRGCSSA-N -2 3 544.560 3.096 1 30 KGEFHL CC(=Nc1ccc(C(=O)[O-])cc1)C1=C([O-])[C@H]([NH3+])[C@@H]2Cc3c(C)c4ccc(C)c(O)c4c([O-])c3C(=O)[C@]2(O)C1=O ZINC000169321404 562856632 /nfs/dbraw/zinc/85/66/32/562856632.db2.gz ILLPPGNXWLLXBN-VZBXWDSCSA-N -2 3 530.533 3.167 1 30 KGEFHL CC(=O)C1=C([O-])[C@]2(C)c3c(c(C(=O)CSCc4ncccc4C(=O)[O-])c(O)c(C)c3[O-])OC2=CC1=O ZINC000299841065 562888764 /nfs/dbraw/zinc/88/87/64/562888764.db2.gz XRJVFEHKWPWPSL-VWLOTQADSA-N -3 3 511.508 3.133 1 30 KGEFHL CC([O-])=C1C(=O)C=C2Oc3c(c([O-])c(C)c(O)c3C(=O)CSCc3ncccc3C(=O)[O-])[C@@]2(C)C1=O ZINC000299841065 562888763 /nfs/dbraw/zinc/88/87/63/562888763.db2.gz XRJVFEHKWPWPSL-VWLOTQADSA-N -3 3 511.508 3.133 1 30 KGEFHL CC(=O)C1=C([O-])C=C2Oc3c(c([O-])c(C)c(O)c3C(=O)CSCc3ncccc3C(=O)[O-])[C@@]2(C)C1=O ZINC000299841065 562888762 /nfs/dbraw/zinc/88/87/62/562888762.db2.gz XRJVFEHKWPWPSL-VWLOTQADSA-N -3 3 511.508 3.133 1 30 KGEFHL CCCCCCCCCCCC(=O)O[C@H]1[C@@H](F)[C@H](n2cnc3c2ncnc3N)O[C@@H]1CNS(=O)(=O)[N-]C(=O)c1ccccc1[O-] ZINC000653691041 562906670 /nfs/dbraw/zinc/90/66/70/562906670.db2.gz AEXBXAKDUOTJLE-QSRKDQDUSA-N -2 3 649.746 3.447 1 30 KGEFHL