smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2cccc3ccccc32)c1 ZINC000013863517 561735120 /nfs/dbraw/zinc/73/51/20/561735120.db2.gz XUHIHEJRUJFQPX-JEIPZWNWSA-N 0 1 518.021 5.741 1 10 KKCFMN CCCCCCNC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc(-c3ccc(OC[C@H]4[NH2+]CCc5cc(O)c(O)cc54)cc3)c2)cc1 ZINC000026385084 561784094 /nfs/dbraw/zinc/78/40/94/561784094.db2.gz XGBKDGIMRVZUCW-JGCGQSQUSA-N 0 1 644.794 6.533 1 10 KKCFMN CCCCCCNC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc(-c3ccc(C[C@H]4[NH2+]CCc5cc(O)c(O)cc54)cc3)c2)cc1 ZINC000026384709 561784111 /nfs/dbraw/zinc/78/41/11/561784111.db2.gz JCVVZLKASDJTCK-JGCGQSQUSA-N 0 1 628.795 6.697 1 10 KKCFMN CCCCCCNC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc(-c3ccc(C[C@@H]4[NH2+]CCc5cc(O)c(O)cc54)cc3)c2)cc1 ZINC000026384705 561784134 /nfs/dbraw/zinc/78/41/34/561784134.db2.gz JCVVZLKASDJTCK-YTTGMZPUSA-N 0 1 628.795 6.697 1 10 KKCFMN CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(=O)c2ccccc2)Cc2ccccc2)c1 ZINC000026574555 561798835 /nfs/dbraw/zinc/79/88/35/561798835.db2.gz WQKMYKOCGFEROI-XAHDOWKMSA-N 0 1 530.032 5.882 1 10 KKCFMN COc1cc2c(c(Cl)c1Cl)C(=O)[C@](CC[N@@H+](C)[C@H](C(=O)[O-])c1ccccc1)(c1ccc(F)cc1)C2=O ZINC000028571219 561939321 /nfs/dbraw/zinc/93/93/21/561939321.db2.gz ZVPCRFGVNOUFBK-WNCULLNHSA-N 0 1 530.379 5.606 1 10 KKCFMN COc1ccc([C@H]2Sc3ccccc3C(=O)N2c2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(O)c1 ZINC000045288165 562660249 /nfs/dbraw/zinc/66/02/49/562660249.db2.gz CUJVKVCXJIQJPX-AREMUKBSSA-N 0 1 519.604 5.048 1 10 KKCFMN CN(C)c1ccc([C@@H]2CC(c3c(O)ccc4c(-c5ccccc5)cc(=O)oc43)=NN2c2ccccc2)cc1 ZINC000045315992 562660834 /nfs/dbraw/zinc/66/08/34/562660834.db2.gz QMEZNATZCYXWKR-NDEPHWFRSA-N 0 1 501.586 6.587 1 10 KKCFMN COc1ccc(N2CCN(CCCCNC(=O)c3ccc(NC(=O)c4cc(Cl)cc(Cl)c4)cc3)CC2)c(OC)c1 ZINC000049604925 562665068 /nfs/dbraw/zinc/66/50/68/562665068.db2.gz FQSSTXULIKWCJX-UHFFFAOYSA-N 0 1 585.532 5.595 1 10 KKCFMN COc1ccc(N2CCN(CCCCNC(=O)c3ccc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)CC2)c(OC)c1 ZINC000049908037 562693439 /nfs/dbraw/zinc/69/34/39/562693439.db2.gz KEDUGHZOCLJXOR-UHFFFAOYSA-N 0 1 652.636 6.326 1 10 KKCFMN COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Nc4ccnc5cc(Cl)ccc54)cc3)c2c1 ZINC000064548878 562707922 /nfs/dbraw/zinc/70/79/22/562707922.db2.gz TXWDTHWXEGBENY-UHFFFAOYSA-N 0 1 511.412 8.739 1 10 KKCFMN Cc1nn(-c2ccccc2)c2c1[C@H](c1cn(-c3ccccc3)nc1-c1ccc(F)cc1)C1=C(N[C@](C)(c3cc(Cl)cc(I)c3O)NC1=O)O2 ZINC000150582811 562845631 /nfs/dbraw/zinc/84/56/31/562845631.db2.gz UNTHYZYBPSBFLS-SDZGCHGRSA-N 0 1 785.017 7.464 1 10 KKCFMN CC[NH+](CC)Cc1cc(N(c2cc(C)nc3cc(Cl)ccc32)S(=O)(=O)c2cc(C)cc(C)c2)ccc1[O-] ZINC000207796686 562876797 /nfs/dbraw/zinc/87/67/97/562876797.db2.gz OSIDADUWAHRIJO-UHFFFAOYSA-N 0 1 538.113 6.888 1 10 KKCFMN CC[NH+](CC)Cc1cc(N(c2cc(C)nc3cc(Cl)ccc32)S(=O)(=O)c2ccc(Cl)cc2)ccc1[O-] ZINC000207782904 562876804 /nfs/dbraw/zinc/87/68/04/562876804.db2.gz ZZMUKOHGPLYJED-UHFFFAOYSA-N 0 1 544.504 6.924 1 10 KKCFMN CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(c(O)c3C)C(=O)C(=NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)c1c-4nc3ccc(Br)cn31)C2=O ZINC000299843028 562888978 /nfs/dbraw/zinc/88/89/78/562888978.db2.gz YKYOSHXMTJHHMJ-TZNRDMNCSA-O 0 1 849.752 5.260 1 10 KKCFMN CCCN(CCC)c1ccc2c(c1)CCN(CC(=O)NCc1ccccc1)[C@H]2Cc1ccc(OC)c(OC)c1 ZINC000474607991 562905467 /nfs/dbraw/zinc/90/54/67/562905467.db2.gz LBEUMXICJZRBGZ-PMERELPUSA-N 0 1 529.725 5.789 1 10 KKCFMN CC1=NN(C(=O)COc2ccc(Cl)cc2)[C@H](c2cc(Br)cc(Br)c2O)C1 ZINC000653718548 562908663 /nfs/dbraw/zinc/90/86/63/562908663.db2.gz ZNZCODIZKRKFCJ-INIZCTEOSA-N 0 1 502.590 5.299 1 10 KKCFMN NCOc1cc(CCC(=O)C[C@H](O)C[C@H](CC2(c3ccccc3)CCCCC2)c2cc(O)c(O)c(OCc3cccc(O)c3)c2)ccc1O ZINC000085625415 565159044 /nfs/dbraw/zinc/15/90/44/565159044.db2.gz OQTCXYITHDKUEN-KAODMTDESA-N 0 1 669.815 7.102 1 10 biogenic,in-vitro KKCFMN CCCCCCNC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc3cc(C[C@@H]4[NH2+]CCc5cc(O)c(O)cc54)ccc3c2)cc1 ZINC000026383885 561783895 /nfs/dbraw/zinc/78/38/95/561783895.db2.gz ASCKRJRRWMTXJM-PMERELPUSA-N 0 1 602.757 6.183 1 10 KKCFMN CCCCCCNC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(-c3cccc(C[C@@H]4[NH2+]CCc5cc(O)c(O)cc54)c3)cc2)cc1 ZINC000026389351 561785340 /nfs/dbraw/zinc/78/53/40/561785340.db2.gz QWPHHLLRPMQBBN-YTTGMZPUSA-N 0 1 628.795 6.697 1 10 KKCFMN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(I)cc2nc2c(C)cccc21 ZINC000026937536 561827640 /nfs/dbraw/zinc/82/76/40/561827640.db2.gz AIGSOZMZCRUELK-UHFFFAOYSA-N 0 1 533.391 5.425 1 10 KKCFMN [O-]c1c(F)cc(CN2CCN(c3ccc(Cl)cc3)CC2)c(F)c1C[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000027870963 561888237 /nfs/dbraw/zinc/88/82/37/561888237.db2.gz HUFWVRCNKOREKI-UHFFFAOYSA-N 0 1 547.477 5.622 1 10 KKCFMN O=C([O-])[C@@H]1CCC[NH+]1Cc1cc2ccccc2c(-c2c(O)c(C[N@H+]3CCC[C@H]3C(=O)[O-])cc3ccccc32)c1O ZINC000028861952 561971782 /nfs/dbraw/zinc/97/17/82/561971782.db2.gz VBMIEMKNAAGUPX-UIOOFZCWSA-N 0 1 540.616 5.169 1 10 KKCFMN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(I)ccc21 ZINC000029391620 562017523 /nfs/dbraw/zinc/01/75/23/562017523.db2.gz SDCLHDAZMBUXJG-UHFFFAOYSA-N 0 1 519.364 5.116 1 10 KKCFMN CCCCCC1(OC(=O)[C@]23O[C@@]2(C/C=C(\C)CCc2ccnc(N)c2)C(=O)c2ccccc2C3=O)CCCC1 ZINC000085592699 560065645 /nfs/dbraw/zinc/06/56/45/560065645.db2.gz OOHJISKLZZCAOQ-JAZMMLHUSA-N 0 1 530.665 5.956 1 10 biogenic,in-vitro KKCFMN COc1ccc(N2CCN(CCCNC(=O)c3ccc(NC(=O)c4cc(Cl)cc(Cl)c4)cc3)CC2)c(OC)c1 ZINC000048307405 562663102 /nfs/dbraw/zinc/66/31/02/562663102.db2.gz CETBBNAVQKTEDW-UHFFFAOYSA-N 0 1 571.505 5.205 1 10 KKCFMN COc1ccc(N2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)c(Cl)c4)cc3)CC2)c(OC)c1 ZINC000049605423 562665828 /nfs/dbraw/zinc/66/58/28/562665828.db2.gz ZVQVWVCTKQDIKP-UHFFFAOYSA-N 0 1 585.532 5.595 1 10 KKCFMN C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)[C@]1(C)C5=CCC(C#N)(C#N)C1(C#N)C#N)c(C)c4CCC(=O)OC)c(CCC(=O)OC)c3C ZINC000049605894 562666428 /nfs/dbraw/zinc/66/64/28/562666428.db2.gz XHQCQLQGORHDHW-FAIXQHPJSA-N 0 1 718.818 7.184 1 10 KKCFMN CN(C)c1ccc([C@@H]2CC(c3c(O)ccc4c(-c5ccccc5)cc(=O)oc43)=NN2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000049722892 562672628 /nfs/dbraw/zinc/67/26/28/562672628.db2.gz HSLTWVPMQQELCK-MHZLTWQESA-N 0 1 591.580 6.404 1 10 KKCFMN COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Nc4nc(Nc5ccccc5)nc(N5CCN(C)CC5)n4)cc3)c2c1 ZINC000049832361 562687204 /nfs/dbraw/zinc/68/72/04/562687204.db2.gz MPISXMUMXVRLDV-UHFFFAOYSA-N 0 1 618.145 7.218 1 10 KKCFMN COc1ccc2nc3cc(Cl)ccc3c(Nc3cccc(Nc4ccnc5cc(Cl)ccc54)c3)c2c1 ZINC000064548869 562707945 /nfs/dbraw/zinc/70/79/45/562707945.db2.gz GBLQZIPXFKBMNR-UHFFFAOYSA-N 0 1 511.412 8.739 1 10 KKCFMN CC1=NN(C(=O)CSc2ccc(Br)cc2)[C@@H](c2cc(Br)cc(Br)c2O)C1 ZINC000103267756 562822562 /nfs/dbraw/zinc/82/25/62/562822562.db2.gz VFIDSHKBXXZHKX-MRXNPFEDSA-N 0 1 563.109 6.121 1 10 KKCFMN Cc1nn(-c2ccccc2)c2c1[C@@H](c1cn(-c3ccccc3)nc1-c1ccc(Cl)cc1)C1=C(N[C@](C)(c3cc(Cl)cc(I)c3O)NC1=O)O2 ZINC000150582732 562845587 /nfs/dbraw/zinc/84/55/87/562845587.db2.gz SCOYRPVAVNZADG-JOCIVYRRSA-N 0 1 801.472 7.979 1 10 KKCFMN O=C1C(=Cc2cn(CCCCOc3cc(=O)c4c([O-])cc(-c5ccccc5)oc-4c3)c3ccccc23)c2ccccc2N1c1c(Cl)cccc1Cl ZINC000150594855 562846552 /nfs/dbraw/zinc/84/65/52/562846552.db2.gz KXNKGNFNOSZLJT-YQYKVWLJSA-N 0 1 713.617 10.505 1 10 KKCFMN CC1=C[C@H]2Cc3[nH+]c4cc(Cl)ccc4c(NCc4ccc(CNC(=O)c5cc([O-])c6c(c5)C(=O)c5cccc(O)c5C6=O)cc4)c3[C@@H](C1)C2 ZINC000169306611 562853609 /nfs/dbraw/zinc/85/36/09/562853609.db2.gz BMUWOXBZGNXOSU-RPWUZVMVSA-N 0 1 670.165 7.613 1 10 KKCFMN COc1cc(-c2c3c(c(=O)oc4cc(O)c(OC)cc34)n3ccc4c(cc(OC)c([O-])c4C[NH+]4CCCCC4)c23)ccc1O ZINC000299826822 562883955 /nfs/dbraw/zinc/88/39/55/562883955.db2.gz NPHBJRVUEBAFLN-UHFFFAOYSA-N 0 1 596.636 6.148 1 10 KKCFMN CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(c(O)c3C)C(=O)C(=NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)c1c-4nc3ccc(Br)cn31)C2=O ZINC000299843027 562888966 /nfs/dbraw/zinc/88/89/66/562888966.db2.gz YKYOSHXMTJHHMJ-PRMKOXPASA-O 0 1 849.752 5.260 1 10 KKCFMN CN1CC[NH+](CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(C(=O)[O-])cc5)cc4)SC3=S)cc2)CC1 ZINC000653697071 562907041 /nfs/dbraw/zinc/90/70/41/562907041.db2.gz CYWFMZJGYMZOFH-HFTWOUSFSA-N 0 1 589.739 5.599 1 10 KKCFMN NCOc1cc(CCC(=O)C[C@H](O)C[C@H](CC2(c3ccccc3)CCCC2)c2cc(O)c(O)c(OCc3cccc(O)c3)c2)ccc1O ZINC000085625421 565158952 /nfs/dbraw/zinc/15/89/52/565158952.db2.gz DNUHXALFODRGOS-CYTLCNBWSA-N 0 1 655.788 6.712 1 10 biogenic,in-vitro KKCFMN CCCCCCNC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(-c3ccc(C[C@H]4[NH2+]CCc5cc(O)c(O)cc54)cc3)cc2)cc1 ZINC000003923856 561686194 /nfs/dbraw/zinc/68/61/94/561686194.db2.gz GNEIFZWDMCOTFS-JGCGQSQUSA-N 0 1 628.795 6.697 1 10 KKCFMN O=C1C(=Cc2cccc([N+](=O)[O-])c2)N=C(c2ccccc2)N1c1nc2ccc(Sc3ccccc3)cc2[nH]1 ZINC000005800926 561698122 /nfs/dbraw/zinc/69/81/22/561698122.db2.gz AKOKPFRPVNDJHL-ONUIUJJFSA-N 0 1 517.570 6.457 1 10 KKCFMN CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccc(C(F)(F)F)cc2)c1 ZINC000026574489 561798769 /nfs/dbraw/zinc/79/87/69/561798769.db2.gz FZFSGHGYRFYVLJ-JEIPZWNWSA-N 0 1 535.958 5.607 1 10 KKCFMN COc1cc(NS(C)(=O)=O)ccc1Nc1c2cc(N)c(Br)cc2nc2c(C)cccc21 ZINC000026842783 561826136 /nfs/dbraw/zinc/82/61/36/561826136.db2.gz SBKRXLHEWFAPMS-UHFFFAOYSA-N 0 1 501.406 5.165 1 10 KKCFMN [O-]c1c(F)cc(CN2CCC(O)(c3ccc(Cl)cc3)CC2)cc1C[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1 ZINC000027866699 561887717 /nfs/dbraw/zinc/88/77/17/561887717.db2.gz NWLURCHZWLOJOV-UHFFFAOYSA-N 0 1 559.509 5.805 1 10 KKCFMN CCCCCCOC(=O)[C@]12O[C@@]1(C/C=C(\C)CCc1ccnc(N)c1)C(=O)c1cccc(CC(C)C)c1C2=O ZINC000085592694 560065607 /nfs/dbraw/zinc/06/56/07/560065607.db2.gz KMUNAFWXRMJGQN-JAZMMLHUSA-N 0 1 532.681 5.842 1 10 biogenic,in-vitro KKCFMN CCCCCC1(OC(=O)[C@]23O[C@@]2(C/C(CO)=C(\C)CCc2ccnc(N)c2)C(=O)c2ccccc2C3=O)CCCC1 ZINC000085592676 560065615 /nfs/dbraw/zinc/06/56/15/560065615.db2.gz XXWRTCASPPQDBP-LCCPPOLRSA-N 0 1 560.691 5.319 1 10 biogenic,in-vitro KKCFMN CCc1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CC)[C@]1(C)C4=CCC(C#N)(C#N)C1(C#N)C#N)c(C)c3CC ZINC000044181607 562652493 /nfs/dbraw/zinc/65/24/93/562652493.db2.gz GBLNHZPKBBAAEG-BHVANESWSA-N 0 1 604.762 8.017 1 10 KKCFMN CCc1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)[C@]1(C)C5=CCC(C#N)(C#N)C1(C#N)C#N)c(C)c4CC)c(C)c3CC ZINC000044181607 562652494 /nfs/dbraw/zinc/65/24/94/562652494.db2.gz GBLNHZPKBBAAEG-BHVANESWSA-N 0 1 604.762 8.017 1 10 KKCFMN COc1ccc([C@@H]2Sc3ccccc3C(=O)N2c2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(O)c1 ZINC000045288167 562660223 /nfs/dbraw/zinc/66/02/23/562660223.db2.gz CUJVKVCXJIQJPX-SANMLTNESA-N 0 1 519.604 5.048 1 10 KKCFMN CCCCc1nc(Cl)c([C@@H]2CC(c3cc(Cl)c(C)c(I)c3O)=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 ZINC000049781078 562682585 /nfs/dbraw/zinc/68/25/85/562682585.db2.gz UXHHKXYSALSGGQ-FQEVSTJZSA-N 0 1 686.834 8.810 1 10 KKCFMN CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4cc(-c5ccccc5C)n(-c5ccc(F)cc5)c4C)CC3)c(F)c2)C(=O)O1 ZINC000096922241 562801730 /nfs/dbraw/zinc/80/17/30/562801730.db2.gz HKYOBKCVRKACNB-PMERELPUSA-N 0 1 613.709 5.823 1 10 KKCFMN O=S(=O)(Nc1cc(Sc2ncnc3[nH]cnc32)c(O)c2ccccc12)c1ccc(-c2ccccc2)cc1 ZINC000103267399 562822430 /nfs/dbraw/zinc/82/24/30/562822430.db2.gz UCLRPAKBFDLSTO-UHFFFAOYSA-N 0 1 525.615 5.831 1 10 KKCFMN COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2c3c(C)nn(-c4ccccc4)c3OC3=C2C(=O)N[C@](C)(c2cc(Cl)cc(I)c2O)N3)cc1 ZINC000150582280 562845526 /nfs/dbraw/zinc/84/55/26/562845526.db2.gz CBVVHKLQTKLHEO-YSJGZBICSA-N 0 1 797.053 7.334 1 10 KKCFMN CC1=C[C@H]2Cc3[nH+]c4cc(Cl)ccc4c(NCCCCCNC(=O)c4cc([O-])c5c(c4)C(=O)c4cccc(O)c4C5=O)c3[C@@H](C1)C2 ZINC000169312139 562855285 /nfs/dbraw/zinc/85/52/85/562855285.db2.gz HVTMTNROSRDITI-RTWAWAEBSA-N 0 1 636.148 7.083 1 10 KKCFMN CCCCCCN(C)c1ccc2c(c1)CCN(CC(=O)NCc1ccccc1)[C@H]2Cc1ccc(OC)c(OC)c1 ZINC000473092268 562897716 /nfs/dbraw/zinc/89/77/16/562897716.db2.gz RZVYXFRTYHKSFN-HKBQPEDESA-N 0 1 543.752 6.179 1 10 KKCFMN COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Nc4nc(NCCCN5CCOCC5)nc(Nc5ccccc5)n4)cc3)c2c1 ZINC000049780248 562681522 /nfs/dbraw/zinc/68/15/22/562681522.db2.gz XVWMYJDTIDVFIB-UHFFFAOYSA-N 0 1 662.198 7.600 1 10 KKCFMN CCCCc1nc(Cl)c([C@@H]2CC(c3cc(Cl)cc(Br)c3O)=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 ZINC000049802542 562685749 /nfs/dbraw/zinc/68/57/49/562685749.db2.gz DNJGQNQXJCHPIQ-FQEVSTJZSA-N 0 1 625.807 8.660 1 10 KKCFMN COc1c(Br)cc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)c(O)c1Br ZINC000049872387 562689990 /nfs/dbraw/zinc/68/99/90/562689990.db2.gz PXVXEZLNZBGXCS-SDQBBNPISA-N 0 1 569.218 6.350 1 10 KKCFMN COc1c(C)c(OC)c2c(c1O)[C@H](CNC(=O)c1cc3cc(OC4CCOCC4)ccc3o1)N1C[C@@H]3Cc4c(OC)c(C)c(OC)c(O)c4[C@H]([C@@H]1C2)N3C ZINC000049938436 562695339 /nfs/dbraw/zinc/69/53/39/562695339.db2.gz DAZXMIQVNWLJOO-UNLAJSRQSA-N 0 1 743.854 5.362 1 10 KKCFMN CC1=NN(c2cccc(Cl)c2)[C@@]2(SCC(=O)N2c2nc3ccccc3s2)/C1=C\c1ccc(N(C)C)cc1 ZINC000073293796 562737585 /nfs/dbraw/zinc/73/75/85/562737585.db2.gz DWJGTLCWKUBNEV-FCFRYEAASA-N 0 1 546.121 6.729 1 10 KKCFMN Cc1c(CN2CCN(c3ccc(N4C[C@H](Cn5cc(-c6ccccn6)nn5)OC4=O)cc3F)CC2)cc(-c2ccc(C)cc2)n1-c1ccc(Cl)c(Cl)c1 ZINC000096922249 562801735 /nfs/dbraw/zinc/80/17/35/562801735.db2.gz GLFLZJSMEKIHPD-YTTGMZPUSA-N 0 1 751.694 8.208 1 10 KKCFMN COc1cc(C=Cc2nn(-c3ccccc3)c(CC=C3C=CC(=O)C(OC)=C3)c2N=Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)ccc1O ZINC000096927065 562802576 /nfs/dbraw/zinc/80/25/76/562802576.db2.gz RFQZZWWDQXZVCK-BCWQEDEBSA-N 0 1 729.819 8.265 1 10 KKCFMN O=S(=O)(Nc1cc(Sc2ncnc3[nH]cnc32)c(O)c2ccccc12)c1ccc(C(F)(F)F)cc1 ZINC000103267391 562822449 /nfs/dbraw/zinc/82/24/49/562822449.db2.gz HJPDXFIHCYPEKU-UHFFFAOYSA-N 0 1 517.514 5.183 1 10 KKCFMN CC(C)(C)OC(=O)n1c(-c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3ccncc3)cc2)cc2ccccc21 ZINC000113625899 562826643 /nfs/dbraw/zinc/82/66/43/562826643.db2.gz UTPDYJUBTDFAOK-UHFFFAOYSA-N 0 1 588.085 7.172 1 10 KKCFMN Cc1nn(-c2ccccc2)c2c1[C@@H](c1cn(-c3ccccc3)nc1-c1ccc(Cl)cc1)C1=C(N[C@@](C)(c3cc(Cl)cc(I)c3O)NC1=O)O2 ZINC000150582741 562845583 /nfs/dbraw/zinc/84/55/83/562845583.db2.gz SCOYRPVAVNZADG-RZFQCGOMSA-N 0 1 801.472 7.979 1 10 KKCFMN Cc1nn(-c2ccccc2)c2c1[C@H](c1cn(-c3ccccc3)nc1-c1ccc(F)cc1)C1=C(N[C@@](C)(c3cc(Cl)cc(I)c3O)NC1=O)O2 ZINC000150582815 562845595 /nfs/dbraw/zinc/84/55/95/562845595.db2.gz UNTHYZYBPSBFLS-WLFXDIPCSA-N 0 1 785.017 7.464 1 10 KKCFMN Cc1nn(-c2ccccc2)c2c1[C@H](c1cn(-c3ccccc3)nc1-c1ccc(F)cc1)C1=C(N[C@](C)(c3ccc(O)c(Cl)c3O)NC1=O)O2 ZINC000150582802 562845607 /nfs/dbraw/zinc/84/56/07/562845607.db2.gz LBYWFXUQVRPBRJ-LUPQGNFSSA-N 0 1 675.120 6.565 1 10 KKCFMN CC1=NN(c2cccc(Cl)c2)C(=O)C1=Cc1cn(CCCOc2cc(=O)c3c([O-])cc(-c4ccccc4)oc-3c2)c2ccccc12 ZINC000150594857 562846572 /nfs/dbraw/zinc/84/65/72/562846572.db2.gz HZNLKIFIXCRSFS-LQNQUEJISA-N 0 1 630.100 8.049 1 10 KKCFMN CC1=C[C@H]2Cc3[nH+]c4cc(Cl)ccc4c(NCCCCCCCNC(=O)c4cc([O-])c5c(c4)C(=O)c4cccc(O)c4C5=O)c3[C@@H](C1)C2 ZINC000169312149 562855257 /nfs/dbraw/zinc/85/52/57/562855257.db2.gz WJBROIRUZGVQPY-PKTZIBPZSA-N 0 1 664.202 7.863 1 10 KKCFMN CC[NH+](CC)Cc1cc(N(c2cc(C)nc3cc(Cl)ccc32)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1[O-] ZINC000207783193 562876818 /nfs/dbraw/zinc/87/68/18/562876818.db2.gz OCURKCGQDZTRPV-UHFFFAOYSA-N 0 1 555.056 6.179 1 10 KKCFMN CC[NH+](CC)Cc1cc(N(c2cc(C)nc3cc(Cl)ccc32)S(=O)(=O)c2ccc(Cl)s2)ccc1[O-] ZINC000207791589 562876822 /nfs/dbraw/zinc/87/68/22/562876822.db2.gz GLDUIBJCIYJHOM-UHFFFAOYSA-N 0 1 550.533 6.986 1 10 KKCFMN CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(c(O)c3C)C(=O)C(=NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)c1c-4nc3ccc(Br)cn31)C2=O ZINC000299843029 562888972 /nfs/dbraw/zinc/88/89/72/562888972.db2.gz YKYOSHXMTJHHMJ-WZKLCUMWSA-O 0 1 849.752 5.260 1 10 KKCFMN CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(c(O)c3C)C(=O)C(=NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)c1c-4nc3ccc(Br)cn31)C2=O ZINC000299843026 562888980 /nfs/dbraw/zinc/88/89/80/562888980.db2.gz YKYOSHXMTJHHMJ-AZEUEQQESA-O 0 1 849.752 5.260 1 10 KKCFMN CC(=O)N1CCN(c2ccc(OCc3c(-c4cccc5c(CCCOc6cccc7ccccc76)c(C(=O)[O-])n(CC[NH+]6CCOCC6)c54)c(C)nn3C)cc2)CC1 ZINC000299862244 562893532 /nfs/dbraw/zinc/89/35/32/562893532.db2.gz MSMXIHTVBMZGMZ-UHFFFAOYSA-N 0 1 784.958 6.793 1 10 KKCFMN CCOc1ccc(-c2nc(NS(=O)(=O)c3ccc(C)c(C)c3)sc2-c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000473106919 562898319 /nfs/dbraw/zinc/89/83/19/562898319.db2.gz ZMTOHZHYPNXLBR-UHFFFAOYSA-N 0 1 554.690 6.319 1 10 KKCFMN COc1cc(-c2nc(CNC(=S)SCc3ccccc3)cc3c4ccccc4n(C)c32)cc(OC)c1OC ZINC000474605829 562905259 /nfs/dbraw/zinc/90/52/59/562905259.db2.gz GHJUBUJQGXYNNY-UHFFFAOYSA-N 0 1 543.714 6.727 1 10 KKCFMN COc1ccc(C[C@H]2c3ccc(N(C)CC4CC4)cc3CC[N@@H+]2CC(=O)NCc2ccccc2)cc1OC ZINC000474608903 562905473 /nfs/dbraw/zinc/90/54/73/562905473.db2.gz MXJPAGHWFNGZEO-LJAQVGFWSA-N 0 1 513.682 5.008 1 10 KKCFMN COc1ccc(C[C@H]2c3ccc(N(C)CC4CC4)cc3CCN2CC(=O)NCc2ccccc2)cc1OC ZINC000474608903 562905474 /nfs/dbraw/zinc/90/54/74/562905474.db2.gz MXJPAGHWFNGZEO-LJAQVGFWSA-N 0 1 513.682 5.008 1 10 KKCFMN Cc1c(=O)[nH]c(N(C)Cc2ccc(N3CCN(C)CC3)cc2)nc1[C@@H](C)c1c(Cl)cccc1Cl ZINC000653732499 562909521 /nfs/dbraw/zinc/90/95/21/562909521.db2.gz HPEPSXQDXQIPLK-KRWDZBQOSA-N 0 1 500.474 5.337 1 10 KKCFMN COc1c(O)c(O)cc2c1CC[C@H](C1(c3ccccc3)CCCCC1)[C@H]2C[C@@H](O)CC(=O)CCc1ccc(O)c(OCN)c1 ZINC000085625439 291964644 /nfs/dbraw/zinc/96/46/44/291964644.db2.gz UWGSQGGRRYBSRQ-NSGJQZOKSA-N 0 1 603.756 5.998 1 10 biogenic,in-vitro KKCFMN CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccc3ccccc3c2)c1 ZINC000013863519 561735074 /nfs/dbraw/zinc/73/50/74/561735074.db2.gz CQFMELLTAQITFP-JEIPZWNWSA-N 0 1 518.021 5.741 1 10 KKCFMN CCCCCCNC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(-c3cccc(C[C@H]4[NH2+]CCc5cc(O)c(O)cc54)c3)cc2)cc1 ZINC000026389355 561785303 /nfs/dbraw/zinc/78/53/03/561785303.db2.gz QWPHHLLRPMQBBN-JGCGQSQUSA-N 0 1 628.795 6.697 1 10 KKCFMN CCCCCCOC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(N)c1)C(=O)c1cccc(CC(C)C)c1C2=O ZINC000085592658 560065641 /nfs/dbraw/zinc/06/56/41/560065641.db2.gz VGCKGGSEDYITLB-UDWABEBFSA-N 0 1 562.707 5.204 1 10 biogenic,in-vitro KKCFMN CCOc1ccc(N2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)c(OCC)c1 ZINC000049626486 562667228 /nfs/dbraw/zinc/66/72/28/562667228.db2.gz SLZVNPGJUMLTTQ-UHFFFAOYSA-N 0 1 579.141 5.722 1 10 KKCFMN O=c1cc(-c2ccccc2)c2ccc(O)c(C3=NN(c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[C@@H](c4ccc(Cl)cc4)C3)c2o1 ZINC000049694694 562669627 /nfs/dbraw/zinc/66/96/27/562669627.db2.gz GKUBCSSBXVNBIN-RUZDIDTESA-N 0 1 582.956 6.991 1 10 KKCFMN O=C(CCCc1ncc(C(F)(F)F)cc1C1CCCCC1)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1 ZINC000058468668 562697995 /nfs/dbraw/zinc/69/79/95/562697995.db2.gz MGXGARCSUBXDKM-UHFFFAOYSA-N 0 1 531.402 6.774 1 10 KKCFMN COc1ccc(N(Cc2cc(Br)cc(Br)c2O)C(=O)Nc2ccccc2)cc1 ZINC000072176108 562731488 /nfs/dbraw/zinc/73/14/88/562731488.db2.gz SNLDTLGZAGPHER-UHFFFAOYSA-N 0 1 506.194 6.165 1 10 KKCFMN CCCCc1nc(Cl)c([C@@H]2CC(c3cc(I)cc(I)c3O)=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 ZINC000095538466 562754811 /nfs/dbraw/zinc/75/48/11/562754811.db2.gz HYESARUNQJFKIA-FQEVSTJZSA-N 0 1 764.258 8.453 1 10 KKCFMN Oc1cc2c(cc1O)c1nc3[nH]c(nc4nc(nc5nc(nc2[nH]1)-c1ccccc1-5)-c1ccccc1-4)c1ccccc13 ZINC000096905101 562798501 /nfs/dbraw/zinc/79/85/01/562798501.db2.gz IMFYSPKQBXTEES-UHFFFAOYSA-N 0 1 546.550 6.280 1 10 KKCFMN Cc1c(CN2CCN(c3ccc(N4C[C@H](Cn5cc(-c6cccc(C)c6)nn5)OC4=O)cc3F)CC2)cc(-c2ccccc2C)n1-c1ccc(F)cc1 ZINC000096922247 562801738 /nfs/dbraw/zinc/80/17/38/562801738.db2.gz VAJUIIHUKGWOJB-BHVANESWSA-N 0 1 713.833 7.954 1 10 KKCFMN Cc1nn(-c2ccccc2)c2c1[C@H](c1cn(-c3ccccc3)nc1-c1ccc(Cl)cc1)C1=C(N[C@](C)(c3ccc(O)c(Cl)c3O)NC1=O)O2 ZINC000150582193 562845542 /nfs/dbraw/zinc/84/55/42/562845542.db2.gz HBJGTQYHMVWZCN-LUPQGNFSSA-N 0 1 691.575 7.080 1 10 KKCFMN O=C1C(=Cc2cn(CCCOc3cc(=O)c4c([O-])cc(-c5ccccc5)oc-4c3)c3ccccc23)c2ccccc2N1c1c(Cl)cccc1Cl ZINC000150594853 562846542 /nfs/dbraw/zinc/84/65/42/562846542.db2.gz OZUDNSLTDXTQNF-COEJQBHMSA-N 0 1 699.590 10.115 1 10 KKCFMN CC1=C[C@H]2Cc3[nH+]c4cc(Cl)ccc4c(NCCCCCCCCNC(=O)c4cc([O-])c5c(c4)C(=O)c4cccc(O)c4C5=O)c3[C@@H](C1)C2 ZINC000169312153 562855253 /nfs/dbraw/zinc/85/52/53/562855253.db2.gz SRHFLJYMGNBGDH-RPWUZVMVSA-N 0 1 678.229 8.253 1 10 KKCFMN CC1=C[C@H]2Cc3[nH+]c4cc(Cl)ccc4c(NCCCCCCCCCNC(=O)c4cc([O-])c5c(c4)C(=O)c4cccc(O)c4C5=O)c3[C@@H](C1)C2 ZINC000169312157 562855289 /nfs/dbraw/zinc/85/52/89/562855289.db2.gz VZYCFKMNVCPCHV-RPBOFIJWSA-N 0 1 692.256 8.643 1 10 KKCFMN CC[NH+](CC)Cc1cc(N(c2cc(C)nc3cc(Cl)ccc32)S(=O)(=O)c2cccs2)ccc1[O-] ZINC000207791401 562876791 /nfs/dbraw/zinc/87/67/91/562876791.db2.gz LAJICQXLZGLVIR-UHFFFAOYSA-N 0 1 516.088 6.333 1 10 KKCFMN CC[NH+](CC)Cc1cc(N(c2cc(C)nc3cc(Cl)ccc32)S(=O)(=O)c2ccc(Cl)c(Cl)c2)ccc1[O-] ZINC000207791466 562876793 /nfs/dbraw/zinc/87/67/93/562876793.db2.gz PHCSYSJGJBGAQS-UHFFFAOYSA-N 0 1 578.949 7.578 1 10 KKCFMN CC[NH+](CC)Cc1cc(N(c2cc(C)nc3cc(Cl)ccc32)S(=O)(=O)c2cccc3cccnc32)ccc1[O-] ZINC000207787093 562876816 /nfs/dbraw/zinc/87/68/16/562876816.db2.gz XONGTVZXJSZOMK-UHFFFAOYSA-N 0 1 561.107 6.819 1 10 KKCFMN CC[NH+](CC)Cc1cc(N(c2cc(C)nc3cc(Cl)ccc32)S(=O)(=O)c2cccc3ccccc32)ccc1[O-] ZINC000207787157 562876825 /nfs/dbraw/zinc/87/68/25/562876825.db2.gz LBIFXJNNBDMRQC-UHFFFAOYSA-N 0 1 560.119 7.424 1 10 KKCFMN CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2cccc(Cl)c2)c1 ZINC000013863503 561735052 /nfs/dbraw/zinc/73/50/52/561735052.db2.gz ZLNBIJYBRWCTSE-NVQSTNCTSA-N 0 1 502.406 5.241 1 10 KKCFMN CCCCCCNC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc3cc(OC[C@@H]4[NH2+]CCc5cc(O)c(O)cc54)ccc3c2)cc1 ZINC000026385397 561784205 /nfs/dbraw/zinc/78/42/05/561784205.db2.gz GDXZPGVRXBBEKQ-PMERELPUSA-N 0 1 618.756 6.019 1 10 KKCFMN CCCCCCNC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc(-c3cccc(C[C@@H]4[NH2+]CCc5cc(O)c(O)cc54)c3)c2)cc1 ZINC000026387326 561784757 /nfs/dbraw/zinc/78/47/57/561784757.db2.gz DHZKKUFSEKSPHA-YTTGMZPUSA-N 0 1 628.795 6.697 1 10 KKCFMN CCCCCCNC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc(-c3cccc(C[C@H]4[NH2+]CCc5cc(O)c(O)cc54)c3)c2)cc1 ZINC000026387330 561784792 /nfs/dbraw/zinc/78/47/92/561784792.db2.gz DHZKKUFSEKSPHA-JGCGQSQUSA-N 0 1 628.795 6.697 1 10 KKCFMN CC(C)CCN(c1ccc(NCc2ccc(N(C)C)cc2)cc1)C1CCN(C(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)CC1 ZINC000026492247 561793497 /nfs/dbraw/zinc/79/34/97/561793497.db2.gz ZAIAXAOQBPUDGF-BHVANESWSA-N 0 1 632.938 7.209 1 10 KKCFMN CC(C)=CCCC(C)=CCCC(C)=CCSC[C@H](NC(=O)CNC(=O)OC(C)(C)C)C([O-])=C[N+]#N ZINC000027629739 561873683 /nfs/dbraw/zinc/87/36/83/561873683.db2.gz YSQLHPBOZGFNPX-CQYZNLNVSA-N 0 1 506.713 5.018 1 10 KKCFMN O[C@H](COc1ccc2c(c1)CCCN2Cc1ccccc1)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 ZINC000040861409 562080809 /nfs/dbraw/zinc/08/08/09/562080809.db2.gz GHDRIBMPCVSHTI-VWLOTQADSA-N 0 1 526.508 5.508 1 10 KKCFMN CC(C)=CCC/C(C)=C/Cc1c2c(c(=O)c3c(O)c(CC=C(C)C)c(-c4cc(O)c(O)cc4O)oc1-3)C=CC(C)(C)O2 ZINC000085739890 560066797 /nfs/dbraw/zinc/06/67/97/560066797.db2.gz VNXJJFDQGUBMJQ-CIAFOILYSA-N 0 1 572.698 8.211 1 10 biogenic,in-vitro KKCFMN COc1cc([C@H](C[C@@H](O)CC(=O)CCc2ccc(O)c(OCN)c2)CC2(c3ccccc3)CCCCC2)cc(O)c1O ZINC000085625474 560069380 /nfs/dbraw/zinc/06/93/80/560069380.db2.gz AAIVTPJYJJYILO-LEAFIULHSA-N 0 1 577.718 5.826 1 10 biogenic,in-vitro KKCFMN O=C(NCc1c([O-])cc(Cl)cc1Cl)C1CC[NH+](Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1 ZINC000043060943 562645147 /nfs/dbraw/zinc/64/51/47/562645147.db2.gz PRURCEGUXKSSRQ-UHFFFAOYSA-N 0 1 526.386 6.037 1 10 KKCFMN CNc1nc(Nc2ccc(F)cc2)nc(Nc2ccc(Nc3c4ccc(Cl)cc4nc4ccc(OC)cc43)cc2)n1 ZINC000049780544 562681866 /nfs/dbraw/zinc/68/18/66/562681866.db2.gz GOGVUXXHHNSFNF-UHFFFAOYSA-N 0 1 567.028 7.647 1 10 KKCFMN CCCCc1nc(Cl)c([C@@H]2CC(c3cc(Br)cc(Br)c3O)=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 ZINC000049781337 562682948 /nfs/dbraw/zinc/68/29/48/562682948.db2.gz BTMCZKWBVKBOBN-FQEVSTJZSA-N 0 1 670.258 8.769 1 10 KKCFMN CCCCc1nc(Cl)c([C@H]2CC(c3cc(Cl)cc(I)c3O)=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 ZINC000049793855 562685252 /nfs/dbraw/zinc/68/52/52/562685252.db2.gz JWQRFJADKWVJFY-HXUWFJFHSA-N 0 1 672.807 8.502 1 10 KKCFMN COc1ccc(N2CCN(CCCOc3ccc(NC(=O)c4cc(Cl)cc(Cl)c4)cc3)CC2)c(OC)c1 ZINC000049918033 562694304 /nfs/dbraw/zinc/69/43/04/562694304.db2.gz LDVORNATAQVWJA-UHFFFAOYSA-N 0 1 544.479 5.854 1 10 KKCFMN C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCCCC[C@@H](C)Oc2ccc(N(C)C)cc2C1=O ZINC000072137837 562728465 /nfs/dbraw/zinc/72/84/65/562728465.db2.gz HDXBPNDJZFTSGZ-JONNCTARSA-N 0 1 594.624 5.987 3 10 KKCFMN O=C(Nc1ccccc1)N(Cc1cc(Br)cc(Br)c1O)c1ccccc1Br ZINC000072176458 562731617 /nfs/dbraw/zinc/73/16/17/562731617.db2.gz HKWYVLAKQATJSJ-UHFFFAOYSA-N 0 1 555.064 6.918 1 10 KKCFMN O=C(Nc1ccccc1)N(Cc1cc(Br)cc(Br)c1O)c1ccc(Br)cc1 ZINC000072176459 562731643 /nfs/dbraw/zinc/73/16/43/562731643.db2.gz JJBDOSZVZUXPKL-UHFFFAOYSA-N 0 1 555.064 6.918 1 10 KKCFMN COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2c3c(C)nn(-c4ccccc4)c3OC3=C2C(=O)N[C@@](C)(c2cc(Cl)cc(I)c2O)N3)cc1 ZINC000150582274 562845558 /nfs/dbraw/zinc/84/55/58/562845558.db2.gz CBVVHKLQTKLHEO-VHRGECNRSA-N 0 1 797.053 7.334 1 10 KKCFMN Cc1nn(-c2ccccc2)c2c1[C@H](c1cn(-c3ccccc3)nc1-c1ccc(F)cc1)C1=C(N[C@@](C)(c3ccc(O)c(Cl)c3O)NC1=O)O2 ZINC000150582807 562845625 /nfs/dbraw/zinc/84/56/25/562845625.db2.gz LBYWFXUQVRPBRJ-WLMPYFOXSA-N 0 1 675.120 6.565 1 10 KKCFMN Nc1ccc(N2CCN(c3ccc4[nH]c(-c5ccc6nc(-c7ccc(O)cc7)[nH]c6c5)nc4c3)CC2)cc1 ZINC000169352528 562863097 /nfs/dbraw/zinc/86/30/97/562863097.db2.gz XWVDVIUGDKSEQM-UHFFFAOYSA-N 0 1 501.594 5.388 1 10 KKCFMN CCCCCCN(C)c1ccc2c(c1)CCN(CC(=O)NCc1ccccc1)[C@@H]2Cc1ccc(OC)c(OC)c1 ZINC000473092269 562897725 /nfs/dbraw/zinc/89/77/25/562897725.db2.gz RZVYXFRTYHKSFN-WJOKGBTCSA-N 0 1 543.752 6.179 1 10 KKCFMN CCCN(C)c1ccc2c(c1)CCN(CC(=O)NCc1ccccc1)[C@@H]2Cc1ccc(OC)c(OC)c1 ZINC000474609961 562905764 /nfs/dbraw/zinc/90/57/64/562905764.db2.gz YCGLNKCGBBJNAY-MUUNZHRXSA-N 0 1 501.671 5.008 1 10 KKCFMN NCOc1cc(CCC(=O)C[C@H](O)C[C@H]2c3cc(O)c(O)c(OCCc4ccccc4)c3CC[C@H]2Cc2ccccc2)ccc1O ZINC000085625453 565158968 /nfs/dbraw/zinc/15/89/68/565158968.db2.gz NKJJLOVOTYAFBX-JGICCPCNSA-N 0 1 625.762 5.952 1 10 biogenic,in-vitro KKCFMN COc1c(O)c(O)c2c(=O)c3c(O)cccc3oc2c1-c1ccc(CC=C(C)C)c2oc3cc4c(cc3c(=O)c12)OC(C)(C)C=C4 ZINC000085802256 565169890 /nfs/dbraw/zinc/16/98/90/565169890.db2.gz SXUKJQYYMVBYFN-UHFFFAOYSA-N 0 1 618.638 7.691 1 10 biogenic,in-vitro KKCFMN COc1cc(C=C2N=C(c3ccccc3)N(c3nc4ccc(Sc5ccccc5)cc4[nH]3)C2=O)ccc1O ZINC000013005058 561711272 /nfs/dbraw/zinc/71/12/72/561711272.db2.gz VTONFJQVTRIKAX-XYGWBWBKSA-N 0 1 518.598 6.263 1 10 KKCFMN Oc1c(O)c(Cl)c2c(c1Cl)CCN(C(=S)NCCc1ccc(Cl)cc1)[C@@H]2Cc1ccccc1 ZINC000029123243 561996556 /nfs/dbraw/zinc/99/65/56/561996556.db2.gz QYBXNIJIZCIBOV-LJQANCHMSA-N 0 1 521.897 6.317 1 10 KKCFMN CC(C)=CCn1c2ccccc2c2c1ccc(C[N@@H+](Cc1ccccn1)Cc1ccc3c(c4ccccc4n3CC=C(C)C)c1O)c2[O-] ZINC000049807908 562686562 /nfs/dbraw/zinc/68/65/62/562686562.db2.gz OLLKICISKJZNHT-UHFFFAOYSA-N 0 1 634.824 9.843 1 10 KKCFMN CC(C)=CCn1c2ccccc2c2c1ccc(C[N@H+](Cc1ccccn1)Cc1ccc3c(c4ccccc4n3CC=C(C)C)c1O)c2[O-] ZINC000049807908 562686563 /nfs/dbraw/zinc/68/65/63/562686563.db2.gz OLLKICISKJZNHT-UHFFFAOYSA-N 0 1 634.824 9.843 1 10 KKCFMN COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Nc4nc(NCCO)nc(Nc5ccccc5)n4)cc3)c2c1 ZINC000049832505 562687197 /nfs/dbraw/zinc/68/71/97/562687197.db2.gz TZXMBOAOKBVBBT-UHFFFAOYSA-N 0 1 579.064 6.870 1 10 KKCFMN CC(C)Oc1ccc(N2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)c(OC(C)C)c1 ZINC000049918159 562694557 /nfs/dbraw/zinc/69/45/57/562694557.db2.gz OZBRMBPKJWJMLV-UHFFFAOYSA-N 0 1 607.195 6.499 1 10 KKCFMN CC1=NN(C(=O)CSc2nc3ccccc3s2)[C@@H](c2cc(Br)cc(Br)c2O)C1 ZINC000103267761 562822564 /nfs/dbraw/zinc/82/25/64/562822564.db2.gz MBDFETKLVCMFAP-OAHLLOKOSA-N 0 1 541.290 5.969 1 10 KKCFMN Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(N5C(=O)[C@H](CN6CCN(c7ccccn7)CC6)S[C@H]5c5ccc(O)cc5O)cc4)nc(N(C)C)n3)ccc12 ZINC000150574466 562845219 /nfs/dbraw/zinc/84/52/19/562845219.db2.gz OOJSOILQZFKZEI-WNOXWKSXSA-N 0 1 773.876 5.664 1 10 KKCFMN Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(N5C(=O)[C@@H](CN6CCN(c7ccccn7)CC6)S[C@H]5c5ccc(O)cc5O)cc4)nc(N(C)C)n3)ccc12 ZINC000150574459 562845247 /nfs/dbraw/zinc/84/52/47/562845247.db2.gz OOJSOILQZFKZEI-GOJCVTOHSA-N 0 1 773.876 5.664 1 10 KKCFMN Cc1nn(-c2ccccc2)c2c1[C@@H](c1cn(-c3ccccc3)nc1-c1ccc(Cl)cc1)C1=C(N[C@@](C)(c3ccc(O)c(Cl)c3O)NC1=O)O2 ZINC000150582197 562845521 /nfs/dbraw/zinc/84/55/21/562845521.db2.gz HBJGTQYHMVWZCN-IIZRLQMASA-N 0 1 691.575 7.080 1 10 KKCFMN COc1cc2c(cc1OCCC[NH+]1CCN(C)CC1)nccc2Oc1ccc(NC=C2C(=O)[N-]C(=O)N(c3c(C)cccc3C)C2=O)cc1F ZINC000150604205 562847574 /nfs/dbraw/zinc/84/75/74/562847574.db2.gz CPRTYRWYPSLKDC-HPNDGRJYSA-N 0 1 682.753 5.387 1 10 KKCFMN CC[NH+](CC)Cc1cc(N(c2cc(C)nc3cc(Cl)ccc32)S(=O)(=O)c2ccc3ccccc3c2)ccc1[O-] ZINC000207787032 562876795 /nfs/dbraw/zinc/87/67/95/562876795.db2.gz CPUHEYRYKNBPMO-UHFFFAOYSA-N 0 1 560.119 7.424 1 10 KKCFMN CC[NH+](CC)Cc1cc(N(c2cc(C)nc3cc(Cl)ccc32)S(=O)(=O)c2cccc(C(F)(F)F)c2)ccc1[O-] ZINC000207786974 562876812 /nfs/dbraw/zinc/87/68/12/562876812.db2.gz QURGWXPORMNZSL-UHFFFAOYSA-N 0 1 578.056 7.290 1 10 KKCFMN CC[NH+](CC)Cc1cc(N(c2cc(C)nc3cc(Cl)ccc32)S(=O)(=O)c2cccc(Cl)c2Cl)ccc1[O-] ZINC000222311822 562879806 /nfs/dbraw/zinc/87/98/06/562879806.db2.gz FBCXCXWDAGLEIR-UHFFFAOYSA-N 0 1 578.949 7.578 1 10 KKCFMN Cn1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)cc(NCc2ccc(N3CCN(C)CC3)cc2)c1=O ZINC000299837461 562887466 /nfs/dbraw/zinc/88/74/66/562887466.db2.gz ONHQYKGLUMORJM-UHFFFAOYSA-N 0 1 619.741 5.229 1 10 KKCFMN NCOc1cc(CCC(=O)C[C@H](O)C[C@H](CCc2ccccc2)c2cc(O)c(O)c(OCc3cccc(O)c3)c2)ccc1O ZINC000085625432 565159020 /nfs/dbraw/zinc/15/90/20/565159020.db2.gz HJYLTQVUZGHKNJ-FREGXXQWSA-N 0 1 601.696 5.442 1 10 biogenic,in-vitro KKCFMN CC(C)=CCc1c(O)c2c(=O)c3c(c(CC=C(C)C)c-2oc1-c1cc(O)c(O)cc1O)OC(C)(C)C=C3 ZINC000015273917 561752918 /nfs/dbraw/zinc/75/29/18/561752918.db2.gz CBYLXVCMCVXUQQ-UHFFFAOYSA-N 0 1 504.579 6.484 1 10 endogenous,in-man KKCFMN CC1(CCCCN2CCN(c3nccs3)CC2)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1 ZINC000029216585 562006624 /nfs/dbraw/zinc/00/66/24/562006624.db2.gz QTIJGSLZGXNTKG-UHFFFAOYSA-N 0 1 543.737 6.244 1 10 KKCFMN O[C@@H](COc1ccc2c(c1)CCCN2Cc1ccccc1)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 ZINC000040861407 562080822 /nfs/dbraw/zinc/08/08/22/562080822.db2.gz GHDRIBMPCVSHTI-RUZDIDTESA-N 0 1 526.508 5.508 1 10 KKCFMN COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Nc4nc(=NN)nc(Nc5ccccc5)[nH]4)cc3)c2c1 ZINC000049777011 562679554 /nfs/dbraw/zinc/67/95/54/562679554.db2.gz LYONNGHGTZAEOI-UHFFFAOYSA-N 0 1 550.026 6.751 1 10 KKCFMN COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Nc4nc(N)nc(Nc5ccccc5)n4)cc3)c2c1 ZINC000049777336 562679905 /nfs/dbraw/zinc/67/99/05/562679905.db2.gz VRJVIPQOZFSYAE-UHFFFAOYSA-N 0 1 535.011 7.048 1 10 KKCFMN CCCCc1nc(Cl)c([C@@H]2CC(c3cc(Cl)cc(I)c3O)=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 ZINC000049793854 562685263 /nfs/dbraw/zinc/68/52/63/562685263.db2.gz JWQRFJADKWVJFY-FQEVSTJZSA-N 0 1 672.807 8.502 1 10 KKCFMN COc1cc(C=Cc2noc(CC=C3C=CC(=O)C(OC)=C3)c2N=Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)ccc1O ZINC000096927071 562802557 /nfs/dbraw/zinc/80/25/57/562802557.db2.gz GYHPLFJGJUUBIG-PIKZGBQLSA-N 0 1 654.705 7.067 1 10 KKCFMN Cc1nn(-c2ccccc2)c2c1[C@H](c1cn(-c3ccccc3)nc1-c1ccc(Cl)cc1)C1=C(N[C@@](C)(c3cc(Cl)cc(I)c3O)NC1=O)O2 ZINC000150582746 562845576 /nfs/dbraw/zinc/84/55/76/562845576.db2.gz SCOYRPVAVNZADG-WLFXDIPCSA-N 0 1 801.472 7.979 1 10 KKCFMN COc1cc2c(cc1OCCC[NH+]1CCN(C)CC1)nccc2Oc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(F)c(Cl)c3)C2=O)cc1F ZINC000150604218 562847602 /nfs/dbraw/zinc/84/76/02/562847602.db2.gz QYRPPRMBXWRGIN-HIXSDJFHSA-N 0 1 707.134 5.562 1 10 KKCFMN CC1=C[C@H]2Cc3[nH+]c4cc(Cl)ccc4c(NCCCCCCNC(=O)c4cc([O-])c5c(c4)C(=O)c4cccc(O)c4C5=O)c3[C@@H](C1)C2 ZINC000169312144 562855263 /nfs/dbraw/zinc/85/52/63/562855263.db2.gz UTKHPWKBTQSDGT-YADHBBJMSA-N 0 1 650.175 7.473 1 10 KKCFMN CC[NH+](CC)Cc1cc(N(c2cc(C)nc3cc(Cl)ccc32)S(=O)(=O)c2ccc(Cl)cc2Cl)ccc1[O-] ZINC000207782965 562876802 /nfs/dbraw/zinc/87/68/02/562876802.db2.gz NGGZHFTWSXZZMZ-UHFFFAOYSA-N 0 1 578.949 7.578 1 10 KKCFMN COC(=O)[C@H](Cc1ccccc1)N[P@](=O)(Oc1ccccc1)Oc1cc(=O)c2c(O)cc(-c3ccc(O)c(O)c3)oc-2c1 ZINC000653713284 562908286 /nfs/dbraw/zinc/90/82/86/562908286.db2.gz WRSVFFKAMAYLTG-FEMHFTNPSA-N 0 1 603.520 5.517 1 10 KKCFMN NCOc1cc(CCC(=O)C[C@H](O)C[C@H]2c3cc(O)c(O)c(OCc4cccc(O)c4)c3CC[C@H]2C2(c3ccccc3)CCCCC2)ccc1O ZINC000085625345 565158258 /nfs/dbraw/zinc/15/82/58/565158258.db2.gz ZKDHQUPWFRVWOA-AOAHCQAQSA-N 0 1 695.853 7.274 1 10 biogenic,in-vitro KKCFMN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccc(I)cc21 ZINC000026841397 561825922 /nfs/dbraw/zinc/82/59/22/561825922.db2.gz GJMRKFBOQXQBOD-UHFFFAOYSA-N 0 1 519.364 5.116 1 10 KKCFMN CS(=O)(=O)c1ccc(S(=O)(=O)[N-]c2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)cc1 ZINC000026935427 561827519 /nfs/dbraw/zinc/82/75/19/561827519.db2.gz RUJYLPPNGFFHRH-UHFFFAOYSA-N 0 1 503.605 5.336 1 10 KKCFMN [O-]c1c(F)c(F)c(CN2CCN(c3ccc(Cl)cc3)CC2)c(F)c1C[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000027863245 561887378 /nfs/dbraw/zinc/88/73/78/561887378.db2.gz IEUURQACWFPTBQ-UHFFFAOYSA-N 0 1 565.467 5.761 1 10 KKCFMN Oc1cc(-c2c3ccc(cc4ccc([nH]4)c(-c4ccccc4)c4ccc(cc5ccc2[nH]5)n4)n3)cc(O)c1O ZINC000040566797 562077957 /nfs/dbraw/zinc/07/79/57/562077957.db2.gz SAELLXWOWUHJMY-UHFFFAOYSA-N 0 1 510.553 7.321 1 10 KKCFMN CN(CCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2)CCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 ZINC000044031797 562651618 /nfs/dbraw/zinc/65/16/18/562651618.db2.gz MOVWBVLCQRSBCB-UHFFFAOYSA-N 0 1 605.694 6.151 1 10 KKCFMN COc1ccc([C@@H]2CC(c3c(O)ccc4c(-c5ccccc5)cc(=O)oc43)=NN2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000049694743 562669717 /nfs/dbraw/zinc/66/97/17/562669717.db2.gz BYCNVOANKIGWHC-SANMLTNESA-N 0 1 578.537 6.346 1 10 KKCFMN COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Nc4nc(Nc5ccccc5)nc(NC5CCCC5)n4)cc3)c2c1 ZINC000049775202 562678944 /nfs/dbraw/zinc/67/89/44/562678944.db2.gz RRHXRXBKGCZJPH-UHFFFAOYSA-N 0 1 603.130 8.820 1 10 KKCFMN COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Nc4nc(Nc5ccc(F)cc5)nc(N5CCN(C)CC5)n4)cc3)c2c1 ZINC000049777407 562679977 /nfs/dbraw/zinc/67/99/77/562679977.db2.gz NTQJIBKRVBWLSC-UHFFFAOYSA-N 0 1 636.135 7.357 1 10 KKCFMN CCCCc1nc(Cl)c([C@H]2CC(c3cc(Cl)c(C)c(I)c3O)=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 ZINC000049781079 562682619 /nfs/dbraw/zinc/68/26/19/562682619.db2.gz UXHHKXYSALSGGQ-HXUWFJFHSA-N 0 1 686.834 8.810 1 10 KKCFMN CCCCc1nc(Cl)c([C@H]2CC(c3cc(Br)cc(Br)c3O)=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 ZINC000049781338 562682930 /nfs/dbraw/zinc/68/29/30/562682930.db2.gz BTMCZKWBVKBOBN-HXUWFJFHSA-N 0 1 670.258 8.769 1 10 KKCFMN CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C(c3ccccc3)(c3ccccc3)c3ccccc3)CC4)c2)CC1 ZINC000072147857 562729846 /nfs/dbraw/zinc/72/98/46/562729846.db2.gz ASPGNMNPVXBVLZ-UHFFFAOYSA-N 0 1 730.795 6.772 1 10 KKCFMN CC1=NN(c2cccc(Cl)c2)[C@]2(SCC(=O)N2c2nc3ccccc3s2)/C1=C\c1ccc(N(C)C)cc1 ZINC000073293802 562737592 /nfs/dbraw/zinc/73/75/92/562737592.db2.gz DWJGTLCWKUBNEV-WZDMNQRASA-N 0 1 546.121 6.729 1 10 KKCFMN CC(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1cc(Br)cc(Br)c1O ZINC000095563199 562763894 /nfs/dbraw/zinc/76/38/94/562763894.db2.gz KYOZBZWBKPIZGS-INIZCTEOSA-N 0 1 517.015 5.377 1 10 KKCFMN C/C1=C\CC[C@]2(C)[C@@H]3C(=O)C(=O)C(=CC3C=CC[C@@]3(C)CC[C@H]4C3=C[C@H](C(C)(C)O)CC[C@H]4C)[C@H]2[C@H]2[C@H](CC1)C2(C)C ZINC000103092037 562814264 /nfs/dbraw/zinc/81/42/64/562814264.db2.gz XGRMXBMPNIMLIT-YVMYIDTDSA-N 0 1 572.874 8.832 1 10 KKCFMN COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(N4CCN(C(=O)c5ccccc5)CC4)cc3)c2c1 ZINC000169306807 562853636 /nfs/dbraw/zinc/85/36/36/562853636.db2.gz NBFVRRYLYJXXMO-UHFFFAOYSA-N 0 1 523.036 6.756 1 10 KKCFMN CC[NH+](CC)Cc1cc(N(c2cc(C)nc3cc(Cl)ccc32)S(=O)(=O)c2c(C)cc(C)cc2C)ccc1[O-] ZINC000207796802 562876814 /nfs/dbraw/zinc/87/68/14/562876814.db2.gz ZWSOTLGCSPWWFG-UHFFFAOYSA-N 0 1 552.140 7.196 1 10 KKCFMN CC[NH+](CC)Cc1cc(N(c2cc(C)nc3cc(Cl)ccc32)S(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)ccc1[O-] ZINC000299860826 562893064 /nfs/dbraw/zinc/89/30/64/562893064.db2.gz HGDDMPCQDKBMQV-UHFFFAOYSA-N 0 1 636.302 9.641 1 10 KKCFMN COc1ccc(C[C@@H]2c3ccc(N(C)Cc4ccccc4)cc3CCN2CC(=O)NCc2ccccc2)cc1OC ZINC000474609999 562905798 /nfs/dbraw/zinc/90/57/98/562905798.db2.gz YVYAVDPMYGWSTE-JGCGQSQUSA-N 0 1 549.715 5.799 1 10 KKCFMN COC(=O)[C@H](Cc1ccccc1)N[P@@](=O)(Oc1ccccc1)Oc1cc(=O)c2c(O)cc(-c3ccc(O)c(O)c3)oc-2c1 ZINC000653713285 562908279 /nfs/dbraw/zinc/90/82/79/562908279.db2.gz WRSVFFKAMAYLTG-PHZMSIOZSA-N 0 1 603.520 5.517 1 10 KKCFMN NCOc1cc(CCC(=O)C[C@H](O)[C@@H]2C=C[C@H]3C[C@H](Cc4ccccc4)[C@@H]2c2cc(O)c(O)c(OCc4cccc(O)c4)c23)ccc1O ZINC000085625317 565158227 /nfs/dbraw/zinc/15/82/27/565158227.db2.gz TUYJLFIJALKFPK-ZWCNPRETSA-N 0 1 651.756 5.952 1 10 biogenic,in-vitro KKCFMN COc1cc2c3cc1-c1c([O-])c4c(cc1OC)CC[N@@H+](C)[C@@H]4Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C=O)C=C2OC ZINC000095912497 565181938 /nfs/dbraw/zinc/18/19/38/565181938.db2.gz ANFCLBKOBMSSLU-URLMMPGGSA-N 0 1 620.702 6.360 1 10 biogenic,in-vitro KKCFMN COc1cc2c3cc1-c1c([O-])c4c(cc1OC)CC[N@H+](C)[C@@H]4Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C=O)C=C2OC ZINC000095912497 565181946 /nfs/dbraw/zinc/18/19/46/565181946.db2.gz ANFCLBKOBMSSLU-URLMMPGGSA-N 0 1 620.702 6.360 1 10 biogenic,in-vitro KKCFMN CCCCC[C@H](C[C@@H](O)CC(=O)CCc1ccc(O)c(OCN)c1)c1cc(O)c(O)c(OCc2cccc(O)c2)c1 ZINC000085625483 291932192 /nfs/dbraw/zinc/93/21/92/291932192.db2.gz MQAATIMVLNZSFX-YIXXDRMTSA-N 0 1 567.679 5.390 1 10 biogenic,in-vitro KKCFMN C[N@@H+](CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1)Cc1cccs1 ZINC000013782289 561729708 /nfs/dbraw/zinc/72/97/08/561729708.db2.gz CJUIGINIVZCIGU-NDEPHWFRSA-N 0 1 514.647 5.598 1 10 KKCFMN CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccc(Cl)cc2)c1 ZINC000013863505 561735056 /nfs/dbraw/zinc/73/50/56/561735056.db2.gz STBITGWQRNYHAS-NVQSTNCTSA-N 0 1 502.406 5.241 1 10 KKCFMN CC(C)=CCc1c2c(c(O)c3c(=O)c([C@@H](O)C=C(C)C)c(-c4cc(O)c(O)cc4O)oc13)C=CC(C)(C)O2 ZINC000015273918 561752977 /nfs/dbraw/zinc/75/29/77/561752977.db2.gz DERDWEPJRWPHBV-QFIPXVFZSA-N 0 1 520.578 5.975 1 10 KKCFMN Oc1c(O)c(Cl)c2c(c1Cl)CCN(C(=S)NCCc1ccc(Cl)cc1)[C@H]2Cc1ccccc1 ZINC000029123244 561996584 /nfs/dbraw/zinc/99/65/84/561996584.db2.gz QYBXNIJIZCIBOV-IBGZPJMESA-N 0 1 521.897 6.317 1 10 KKCFMN CSc1ccc2c(cc1=O)[C@@H](NC(=O)c1ccc(NC(=O)[C@@]34CC[C@@](C)(C(=O)O3)C4(C)C)cc1)CCc1cc(O)c(O)c(O)c1-2 ZINC000029566919 562034570 /nfs/dbraw/zinc/03/45/70/562034570.db2.gz GOWSIMBXFDRBLN-OECDYNQXSA-N 0 1 630.719 5.030 1 10 KKCFMN CC(C)=CCCC(C)=CCc1c(O)c(O)ccc1-c1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](O)C3 ZINC000095918871 560054820 /nfs/dbraw/zinc/05/48/20/560054820.db2.gz YQKYWTOACOWENX-HPMURQQHSA-N 0 1 506.595 5.886 1 10 biogenic,in-vitro KKCFMN CN(C)c1ccc([C@H]2CC(c3c(O)ccc4c(-c5ccccc5)cc(=O)oc43)=NN2c2ccccc2)cc1 ZINC000045315996 562660826 /nfs/dbraw/zinc/66/08/26/562660826.db2.gz QMEZNATZCYXWKR-MUUNZHRXSA-N 0 1 501.586 6.587 1 10 KKCFMN O=c1cc(-c2ccccc2)c2ccc(O)c(C3=NN(c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[C@H](c4ccc(Cl)cc4)C3)c2o1 ZINC000049694693 562669640 /nfs/dbraw/zinc/66/96/40/562669640.db2.gz GKUBCSSBXVNBIN-VWLOTQADSA-N 0 1 582.956 6.991 1 10 KKCFMN CCCCNc1nc(Nc2ccccc2)nc(Nc2ccc(Nc3c4ccc(Cl)cc4nc4ccc(OC)cc43)cc2)n1 ZINC000049780250 562681553 /nfs/dbraw/zinc/68/15/53/562681553.db2.gz CHLNZJZXCZLXKI-UHFFFAOYSA-N 0 1 591.119 8.678 1 10 KKCFMN COc1ccc(N2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(OC(F)(F)F)cc4)cc3)CC2)c(OC)c1 ZINC000049918053 562694358 /nfs/dbraw/zinc/69/43/58/562694358.db2.gz IPDVXKSFMATBHF-UHFFFAOYSA-N 0 1 600.638 5.187 1 10 KKCFMN Cc1cc(=NCCN=c2cc(C)c3c(o2)C(=NNc2cccc4ccccc42)C(=O)C=C3)oc2c1C=CC(=O)C2=NNc1cccc2ccccc21 ZINC000098083218 562805388 /nfs/dbraw/zinc/80/53/88/562805388.db2.gz SLERZUZWNCZJNQ-FURGGVFOSA-N 0 1 684.756 10.846 1 10 KKCFMN COc1cc2c(cc1OCCC[NH+]1CCN(C)CC1)nccc2Oc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3C(F)(F)F)C2=O)cc1F ZINC000150604224 562847595 /nfs/dbraw/zinc/84/75/95/562847595.db2.gz IYUADTZSDXXQPS-DARPEHSRSA-N 0 1 722.696 5.789 1 10 KKCFMN COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(N4CCN(C(=O)C5CCCCC5)CC4)cc3)c2c1 ZINC000169306806 562853652 /nfs/dbraw/zinc/85/36/52/562853652.db2.gz CNATXOKKQTXIQJ-UHFFFAOYSA-N 0 1 529.084 7.023 1 10 KKCFMN COc1ccc(C[C@H]2c3ccc(N4CCCCC4)cc3CCN2CC(=O)NCc2ccccc2)cc1OC ZINC000474602417 562905177 /nfs/dbraw/zinc/90/51/77/562905177.db2.gz BHKCPSGYZVNRJN-LJAQVGFWSA-N 0 1 513.682 5.152 1 10 KKCFMN CCCN(CCC)c1ccc2c(c1)CCN(CC(=O)NCc1ccccc1)[C@@H]2Cc1ccc(OC)c(OC)c1 ZINC000474607992 562905464 /nfs/dbraw/zinc/90/54/64/562905464.db2.gz LBEUMXICJZRBGZ-SSEXGKCCSA-N 0 1 529.725 5.789 1 10 KKCFMN Cn1c2ccccc2c2cc(CNC(=S)SCc3ccccc3)nc(-c3ccc(C(F)(F)F)cc3)c21 ZINC000474609603 562905586 /nfs/dbraw/zinc/90/55/86/562905586.db2.gz RAEWBEVEMZZTDB-UHFFFAOYSA-N 0 1 521.633 7.720 1 10 KKCFMN CCCN(C)c1ccc2c(c1)CCN(CC(=O)NCc1ccccc1)[C@H]2Cc1ccc(OC)c(OC)c1 ZINC000474609962 562905746 /nfs/dbraw/zinc/90/57/46/562905746.db2.gz YCGLNKCGBBJNAY-NDEPHWFRSA-N 0 1 501.671 5.008 1 10 KKCFMN CCCCCCNC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(-c3ccc(C[C@@H]4[NH2+]CCc5cc(O)c(O)cc54)cc3)cc2)cc1 ZINC000014115302 561736746 /nfs/dbraw/zinc/73/67/46/561736746.db2.gz GNEIFZWDMCOTFS-YTTGMZPUSA-N 0 1 628.795 6.697 1 10 KKCFMN CC1(CCCCN2CCN(c3ncccn3)CC2)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1 ZINC000029219789 562007106 /nfs/dbraw/zinc/00/71/06/562007106.db2.gz NIMMGASBUOUVQE-UHFFFAOYSA-N 0 1 538.696 5.578 1 10 KKCFMN CNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(I)ccc21 ZINC000029464203 562023640 /nfs/dbraw/zinc/02/36/40/562023640.db2.gz PCGWFDIXRHTASP-UHFFFAOYSA-N 0 1 518.380 5.149 1 10 KKCFMN C[C@H]1CN(c2ccc(Cl)cc2)CCN1C[C@H](O)COc1ccc2c(c1)CCCN2Cc1ccccc1 ZINC000040846827 562080481 /nfs/dbraw/zinc/08/04/81/562080481.db2.gz HPWUXBOOEFNNHT-FIPFOOKPSA-N 0 1 506.090 5.243 1 10 KKCFMN Cc1c(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)cc(-c2ccccc2)n1-c1ccc(F)cc1 ZINC000049055027 562663872 /nfs/dbraw/zinc/66/38/72/562663872.db2.gz XXLRZXFIYXHDKX-UHFFFAOYSA-N 0 1 524.684 6.151 1 10 KKCFMN COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Nc4nc(NCCCN5CCOCC5)nc(Nc5ccc(F)cc5)n4)cc3)c2c1 ZINC000049774808 562678750 /nfs/dbraw/zinc/67/87/50/562678750.db2.gz OTHKUQCUBYEVNA-UHFFFAOYSA-N 0 1 680.188 7.739 1 10 KKCFMN CCCCc1nc(Cl)c([C@H]2CC(c3cc(Cl)c(C)c(Br)c3O)=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 ZINC000049793922 562685326 /nfs/dbraw/zinc/68/53/26/562685326.db2.gz MYQQGYNRKVLQJF-HXUWFJFHSA-N 0 1 639.834 8.968 1 10 KKCFMN Cc1c2cc3c(cc2oc1C(=O)c1ccc(-c2ccccc2)cc1)occ(C=C1C(=O)NC(=O)NC1=O)c3=O ZINC000069062034 562716313 /nfs/dbraw/zinc/71/63/13/562716313.db2.gz XIDYKZWXLYTTOW-UHFFFAOYSA-N 0 1 518.481 5.335 1 10 KKCFMN O=C(Nc1ccccc1)N(Cc1cc(Br)cc(Br)c1O)c1ccc(Cl)cc1 ZINC000072175902 562731451 /nfs/dbraw/zinc/73/14/51/562731451.db2.gz VRXZZEDQUFBOPK-UHFFFAOYSA-N 0 1 510.613 6.809 1 10 KKCFMN CCCCc1nc(Cl)c([C@H]2CC(c3cc(I)cc(I)c3O)=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 ZINC000095538467 562754800 /nfs/dbraw/zinc/75/48/00/562754800.db2.gz HYESARUNQJFKIA-HXUWFJFHSA-N 0 1 764.258 8.453 1 10 KKCFMN COc1c(Cl)c(C)c(Cl)c(O)c1[C@H]1c2c(c(O)cc(O)c2CC=C(C)C)C(=O)N1Cc1ccccc1 ZINC000096917827 562801320 /nfs/dbraw/zinc/80/13/20/562801320.db2.gz CNXKOLSZLSRONU-RUZDIDTESA-N 0 1 528.432 6.681 1 10 KKCFMN COc1ccc(N2CCN(C[C@@H](O)CSc3nnc(-c4ccc(Br)cc4)c4ccccc43)CC2)cc1 ZINC000103189417 562815646 /nfs/dbraw/zinc/81/56/46/562815646.db2.gz RCWOHQRNVKXGTO-HSZRJFAPSA-N 0 1 565.537 5.343 1 10 KKCFMN Cc1nn(-c2ccccc2)c2c1[C@H](c1cn(-c3ccccc3)nc1-c1ccc(Cl)cc1)C1=C(N[C@@](C)(c3ccc(O)c(Cl)c3O)NC1=O)O2 ZINC000150582200 562845545 /nfs/dbraw/zinc/84/55/45/562845545.db2.gz HBJGTQYHMVWZCN-WLMPYFOXSA-N 0 1 691.575 7.080 1 10 KKCFMN COc1cc(-c2c3c(c(=O)oc4c3cc(OC)c([O-])c4C[NH+](C)C)n3ccc4c(cc(OC)c([O-])c4C[NH+](C)C)c23)ccc1O ZINC000299827697 562884209 /nfs/dbraw/zinc/88/42/09/562884209.db2.gz QOKNZMXKMGVOQY-UHFFFAOYSA-N 0 1 613.667 5.285 1 10 KKCFMN Cc1c(=O)[nH]c(N(C)Cc2ccc(N3CCN(C)CC3)cc2)nc1[C@H](C)c1c(Cl)cccc1Cl ZINC000653732500 562909511 /nfs/dbraw/zinc/90/95/11/562909511.db2.gz HPEPSXQDXQIPLK-QGZVFWFLSA-N 0 1 500.474 5.337 1 10 KKCFMN NCOc1cc(CCC(=O)C[C@H](O)C[C@H]2c3cc(O)c(O)c(OCc4cccc(O)c4)c3CC[C@H]2C2(c3ccccc3)CCCC2)ccc1O ZINC000085625353 565158246 /nfs/dbraw/zinc/15/82/46/565158246.db2.gz FWBBZORUFWQOCF-FFYHKYONSA-N 0 1 681.826 6.884 1 10 biogenic,in-vitro KKCFMN CC(C)=CCc1c(O)c2c(=O)c3c(oc2c2c1OC(C)(C)C=C2)-c1cc(O)c(O)cc1OC(=C(C)C)C3 ZINC000014559285 571711778 /nfs/dbraw/zinc/71/17/78/571711778.db2.gz PNKNNRLOQYRSCW-UHFFFAOYSA-N 0 1 502.563 6.499 1 10 endogenous,in-man KKCFMN CC(C)=CCc1c(=O)c2c(O)c3c(oc-2c2c1OC(C)(C)C=C2)-c1cc(O)c(O)cc1OC(=C(C)C)C3 ZINC000014559285 571711781 /nfs/dbraw/zinc/71/17/81/571711781.db2.gz PNKNNRLOQYRSCW-UHFFFAOYSA-N 0 1 502.563 6.499 1 10 endogenous,in-man KKCFMN COc1cc(C=C2N=C(c3ccccc3)N(c3nc4ccc(Sc5ccccc5)cc4[nH]3)C2=O)cc(OC)c1OC ZINC000001864594 561679990 /nfs/dbraw/zinc/67/99/90/561679990.db2.gz JUSZXHXJDYIXKG-QQXSKIMKSA-N 0 1 562.651 6.574 1 10 KKCFMN CSc1ccc(C=C2N=C(c3ccccc3)N(c3nc4ccc(Sc5ccccc5)cc4[nH]3)C2=O)cc1 ZINC000013005059 561711446 /nfs/dbraw/zinc/71/14/46/561711446.db2.gz UZTIAUKJFOAWEH-IMRQLAEWSA-N 0 1 518.667 7.271 1 10 KKCFMN COc1cc2c(c(Cl)c1Cl)C(=O)[C@@](CC[N@@H+](C)[C@H](C(=O)[O-])c1ccccc1)(c1ccc(F)cc1)C2=O ZINC000028571220 561939290 /nfs/dbraw/zinc/93/92/90/561939290.db2.gz ZVPCRFGVNOUFBK-HOFKKMOUSA-N 0 1 530.379 5.606 1 10 KKCFMN COc1ccc(N2CCN(CCCCNC(=O)c3ccc(-c4ccccc4Cl)cc3)CC2)c(OC)c1 ZINC000045254628 562659898 /nfs/dbraw/zinc/65/98/98/562659898.db2.gz KJMFPCFBWFNCEJ-UHFFFAOYSA-N 0 1 508.062 5.356 1 10 KKCFMN CN(C)c1ccc([C@H]2CC(c3c(O)ccc4c(-c5ccccc5)cc(=O)oc43)=NN2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000049722893 562672651 /nfs/dbraw/zinc/67/26/51/562672651.db2.gz HSLTWVPMQQELCK-HHHXNRCGSA-N 0 1 591.580 6.404 1 10 KKCFMN CC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1cc(Br)cc(Br)c1O ZINC000095563200 562763907 /nfs/dbraw/zinc/76/39/07/562763907.db2.gz KYOZBZWBKPIZGS-MRXNPFEDSA-N 0 1 517.015 5.377 1 10 KKCFMN COc1c(Cl)c(C)c(Cl)c(O)c1[C@@H]1c2c(c(O)cc(O)c2CC=C(C)C)C(=O)N1Cc1ccccc1 ZINC000096917825 562801352 /nfs/dbraw/zinc/80/13/52/562801352.db2.gz CNXKOLSZLSRONU-VWLOTQADSA-N 0 1 528.432 6.681 1 10 KKCFMN Cc1c(CN2CCN(c3ccc(N4C[C@H](Cn5cc(-c6ccccc6)nn5)OC4=O)cc3F)CC2)cc(-c2ccc(C)cc2)n1-c1ccc(Cl)c(Cl)c1 ZINC000096922245 562801716 /nfs/dbraw/zinc/80/17/16/562801716.db2.gz LKOUEAPPCDVRLN-UMSFTDKQSA-N 0 1 750.706 8.813 1 10 KKCFMN Cc1c(CN2CCN(c3ccc(N4C[C@H](Cn5cc(-c6ccccn6)nn5)OC4=O)cc3F)CC2)cc(-c2ccccc2C)n1-c1ccc(F)c(F)c1 ZINC000096922252 562801718 /nfs/dbraw/zinc/80/17/18/562801718.db2.gz FTWBYAZPDFDNPB-HKBQPEDESA-N 0 1 718.784 7.180 1 10 KKCFMN Cc1c(CN2CCN(c3ccc(N4C[C@H](Cn5cc(-c6cncn6C)nn5)OC4=O)cc3F)CC2)cc(-c2ccccc2C)n1-c1ccc(F)cc1 ZINC000096922242 562801723 /nfs/dbraw/zinc/80/17/23/562801723.db2.gz JYQFTMLFIBFRTD-YTTGMZPUSA-N 0 1 703.798 6.379 1 10 KKCFMN Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(N5C(=O)[C@@H](CN6CCN(c7ccccn7)CC6)S[C@@H]5c5ccc(O)cc5O)cc4)nc(N(C)C)n3)ccc12 ZINC000150574463 562845244 /nfs/dbraw/zinc/84/52/44/562845244.db2.gz OOJSOILQZFKZEI-PZSMLTKBSA-N 0 1 773.876 5.664 1 10 KKCFMN CCC[NH+](CCC)Cc1c([O-])c(OC)cc2c3c(-c4ccc(O)c(OC)c4)c4c5cc(OC)c([O-])c(C[NH+](C)C)c5ccn4c3c(=O)oc21 ZINC000299828763 562884574 /nfs/dbraw/zinc/88/45/74/562884574.db2.gz WKNTYGIRTMAQNW-UHFFFAOYSA-N 0 1 669.775 6.845 1 10 KKCFMN COc1ccc(N2CCN(C(=O)/C=C/c3noc(-c4cc(Cl)c(O)cc4O)c3-c3ccc(O)cc3)CC2)cc1 ZINC000299828736 562884586 /nfs/dbraw/zinc/88/45/86/562884586.db2.gz HBNCYAPMSNHKGC-ZHACJKMWSA-N 0 1 547.995 5.149 1 10 KKCFMN COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)/C(=C/c3ccc(N(C)C)cc3)C(F)(F)F)c2)n1 ZINC000299855612 562891716 /nfs/dbraw/zinc/89/17/16/562891716.db2.gz AZPQHHYAMDTQJO-IMRQLAEWSA-N 0 1 682.147 7.077 1 10 KKCFMN COc1ccc(C[C@@H]2c3ccc(N(C)CC4CC4)cc3CC[N@@H+]2CC(=O)NCc2ccccc2)cc1OC ZINC000474608650 562905511 /nfs/dbraw/zinc/90/55/11/562905511.db2.gz MXJPAGHWFNGZEO-GDLZYMKVSA-N 0 1 513.682 5.008 1 10 KKCFMN COc1ccc(C[C@@H]2c3ccc(N(C)CC4CC4)cc3CCN2CC(=O)NCc2ccccc2)cc1OC ZINC000474608650 562905512 /nfs/dbraw/zinc/90/55/12/562905512.db2.gz MXJPAGHWFNGZEO-GDLZYMKVSA-N 0 1 513.682 5.008 1 10 KKCFMN COc1cc(-c2nc(CNC(=S)SCc3ccccc3)cc3c4ccccc4[nH]c32)cc(OC)c1OC ZINC000474609728 562905634 /nfs/dbraw/zinc/90/56/34/562905634.db2.gz UBWGXHRVMMXFCJ-UHFFFAOYSA-N 0 1 529.687 6.717 1 10 KKCFMN COC(=O)[C@H](CC(C)C)N[P@](=O)(Oc1ccccc1)Oc1cc(=O)c2c(O)cc(-c3ccc(O)c(O)c3)oc-2c1 ZINC000653714765 562908473 /nfs/dbraw/zinc/90/84/73/562908473.db2.gz KQZASRFOJSJLKR-UJIJOTNSSA-N 0 1 569.503 5.320 1 10 KKCFMN NCOc1cc(CCC(=O)[C@@H]2CC[C@H]3C[C@H]4C[C@H](Cc5ccccc5)[C@H](c5cc(O)c(O)c(OCc6cccc(O)c6)c54)[C@@H]3[C@H]2O)ccc1O ZINC000085625274 565158302 /nfs/dbraw/zinc/15/83/02/565158302.db2.gz LLJBPNJJKXZGJN-JASSGSPZSA-N 0 1 679.810 6.422 1 10 biogenic,in-vitro KKCFMN CCCCCCNC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc3cc(C[C@H]4[NH2+]CCc5cc(O)c(O)cc54)ccc3c2)cc1 ZINC000026383888 561783808 /nfs/dbraw/zinc/78/38/08/561783808.db2.gz ASCKRJRRWMTXJM-SSEXGKCCSA-N 0 1 602.757 6.183 1 10 KKCFMN CCCCC1(CCCC)N[C@H](c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)Cc2c3ccccc3[nH]c21 ZINC000026819382 561820905 /nfs/dbraw/zinc/82/09/05/561820905.db2.gz XBVCBXJDBCWWOO-LJAQVGFWSA-N 0 1 502.706 8.688 1 10 KKCFMN COc1cc([C@H](C[C@@H](O)CC(=O)CCc2ccc(O)c(OCN)c2)CC2(c3ccccc3)CCCC2)cc(O)c1O ZINC000085625485 560069331 /nfs/dbraw/zinc/06/93/31/560069331.db2.gz CMLFVBNGRQEUIS-SHQCIBLASA-N 0 1 563.691 5.436 1 10 biogenic,in-vitro KKCFMN COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Nc4nc(NCCN5CCOCC5)nc(Nc5ccc(F)cc5)n4)cc3)c2c1 ZINC000049836561 562687941 /nfs/dbraw/zinc/68/79/41/562687941.db2.gz JTYRQTLXVCTQBZ-UHFFFAOYSA-N 0 1 666.161 7.349 1 10 KKCFMN COc1ccc(N2CCN(CCCN3CCN(C(=O)c4ccc(/C=C/c5ccc(Cl)c(Cl)c5)cc4)CC3)CC2)c(OC)c1 ZINC000049917950 562694193 /nfs/dbraw/zinc/69/41/93/562694193.db2.gz RPXITKSTAMALHY-SNAWJCMRSA-N 0 1 623.625 6.151 1 10 KKCFMN Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc4c(Nc5ccc(S(N)(=O)=O)cc5)c5ccccc5[nH+]c34)cc2)n1 ZINC000082181710 562741935 /nfs/dbraw/zinc/74/19/35/562741935.db2.gz WLWWWHBOFNEXAG-UHFFFAOYSA-N 0 1 653.746 5.239 1 10 KKCFMN COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2c3c(C)nn(-c4ccccc4)c3OC3=C2C(=O)N[C@](C)(c2cc(Cl)cc(I)c2O)N3)cc1 ZINC000150582284 562845540 /nfs/dbraw/zinc/84/55/40/562845540.db2.gz CBVVHKLQTKLHEO-PLGUFQJHSA-N 0 1 797.053 7.334 1 10 KKCFMN Cc1nn(-c2ccccc2)c2c1[C@@H](c1cn(-c3ccccc3)nc1-c1ccc(F)cc1)C1=C(N[C@@](C)(c3cc(Cl)cc(I)c3O)NC1=O)O2 ZINC000150582813 562845612 /nfs/dbraw/zinc/84/56/12/562845612.db2.gz UNTHYZYBPSBFLS-RZFQCGOMSA-N 0 1 785.017 7.464 1 10 KKCFMN CC1=C[C@H]2Cc3[nH+]c4cc(Cl)ccc4c(NCCCCCCCCCCCNC(=O)c4cc([O-])c5c(c4)C(=O)c4cccc(O)c4C5=O)c3[C@@H](C1)C2 ZINC000169306607 562853587 /nfs/dbraw/zinc/85/35/87/562853587.db2.gz CTMZZPSVNCEBPA-SXOMAYOGSA-N 0 1 720.310 9.424 1 10 KKCFMN CC1=C[C@H]2Cc3[nH+]c4cc(Cl)ccc4c(NCCCCCCCCCCNC(=O)c4cc([O-])c5c(c4)C(=O)c4cccc(O)c4C5=O)c3[C@@H](C1)C2 ZINC000169306601 562853590 /nfs/dbraw/zinc/85/35/90/562853590.db2.gz DYSVHEIIYHZJGH-FTJBHMTQSA-N 0 1 706.283 9.034 1 10 KKCFMN C[C@H]1CN(c2ccc(Cl)cc2)CCN1C[C@@H](O)COc1ccc2c(c1)CCCN2Cc1ccccc1 ZINC000169369712 562864720 /nfs/dbraw/zinc/86/47/20/562864720.db2.gz HPWUXBOOEFNNHT-NEKDWFFYSA-N 0 1 506.090 5.243 1 10 KKCFMN COc1ccc(C[C@@H]2c3ccc(N4CCCCC4)cc3CCN2CC(=O)NCc2ccccc2)cc1OC ZINC000474602409 562905173 /nfs/dbraw/zinc/90/51/73/562905173.db2.gz BHKCPSGYZVNRJN-GDLZYMKVSA-N 0 1 513.682 5.152 1 10 KKCFMN NCOc1cc(CCC(=O)C[C@H](O)C[C@H]2c3cc(O)c(O)c(OCc4cccc(O)c4)c3CC[C@H]2Cc2ccccc2)ccc1O ZINC000085625361 565158314 /nfs/dbraw/zinc/15/83/14/565158314.db2.gz NAZKZARZUVQZST-VTRIWSNPSA-N 0 1 627.734 5.615 1 10 biogenic,in-vitro KKCFMN CNCOc1cc(CCC(=O)C[C@H](O)C[C@H](CCc2ccccc2)c2cc(O)c(O)c(OCc3cccc(O)c3)c2)ccc1O ZINC000085625459 565158861 /nfs/dbraw/zinc/15/88/61/565158861.db2.gz ZHDZWJULYXXYIX-JTSJOTPCSA-N 0 1 615.723 5.703 1 10 biogenic,in-vitro KKCFMN COc1c(O)c(O)cc2c1[C@H](CCc1ccccc1)C[C@@H](Cc1ccccc1)[C@H]2C[C@@H](O)CC(=O)CCc1ccc(O)c(OCN)c1 ZINC000085625450 565158938 /nfs/dbraw/zinc/15/89/38/565158938.db2.gz FTGRTRARNDJRPY-LIKAHPKFSA-N 0 1 639.789 6.513 1 10 biogenic,in-vitro KKCFMN COc1c(O)c(O)cc2c1CC[C@H](C1(c3ccccc3)CCCC1)[C@H]2C[C@@H](O)CC(=O)CCc1ccc(O)c(OCN)c1 ZINC000085625445 291964476 /nfs/dbraw/zinc/96/44/76/291964476.db2.gz OBBNKAYQLDANHJ-FMYROPPKSA-N 0 1 589.729 5.608 1 10 biogenic,in-vitro KKCFMN COc1ccc(C[N@@H+](CCc2ccccc2)Cc2c([O-])ccc3c(=O)cc(/C=C/c4ccccc4)oc32)cc1 ZINC000035048754 562044481 /nfs/dbraw/zinc/04/44/81/562044481.db2.gz PAJLHKXXTQEPAK-SFQUDFHCSA-N 0 1 517.625 6.923 1 10 KKCFMN COc1ccc(N2CCN(CCCCNC(=O)c3ccc(/C=C/c4ccc(Cl)c(Cl)c4)cc3)CC2)c(OC)c1 ZINC000049625929 562666976 /nfs/dbraw/zinc/66/69/76/562666976.db2.gz VJDCGOOGJUKQKH-AATRIKPKSA-N 0 1 568.545 6.513 1 10 KKCFMN COc1ccc([C@H]2CC(c3c(O)ccc4c(-c5ccccc5)cc(=O)oc43)=NN2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000049694744 562669691 /nfs/dbraw/zinc/66/96/91/562669691.db2.gz BYCNVOANKIGWHC-AREMUKBSSA-N 0 1 578.537 6.346 1 10 KKCFMN CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCCN1CCN(c2ccc(OC)cc2)CC1 ZINC000049756032 562674750 /nfs/dbraw/zinc/67/47/50/562674750.db2.gz KLVDTJXJTLQGRK-VBUXNIPYSA-N 0 1 543.495 5.355 1 10 KKCFMN O=c1cc(CSc2nnc(-c3ccncc3)o2)[nH]n1-c1c2ccccc2nc2ccc(Br)cc21 ZINC000049780318 562681623 /nfs/dbraw/zinc/68/16/23/562681623.db2.gz XDQXYVSPUODLMR-UHFFFAOYSA-N 0 1 531.395 5.481 1 10 KKCFMN Cn1c2ccccc2c2c1ccc(C[N@@H+](Cc1ccccn1)Cc1ccc3c(c4ccccc4n3C)c1O)c2[O-] ZINC000049803822 562686243 /nfs/dbraw/zinc/68/62/43/562686243.db2.gz JCVLRAFFTNQHLK-UHFFFAOYSA-N 0 1 526.640 6.985 1 10 KKCFMN Cn1c2ccccc2c2c1ccc(C[N@H+](Cc1ccccn1)Cc1ccc3c(c4ccccc4n3C)c1O)c2[O-] ZINC000049803822 562686244 /nfs/dbraw/zinc/68/62/44/562686244.db2.gz JCVLRAFFTNQHLK-UHFFFAOYSA-N 0 1 526.640 6.985 1 10 KKCFMN COc1cc2oc3cc(O)c(O)c(CC=C(C)CCC=C(C)C)c3c(=O)c2c(O)c1C/C=C(\C)CCC=C(C)C ZINC000053312954 562697604 /nfs/dbraw/zinc/69/76/04/562697604.db2.gz UFSZVMQWXGMGET-HOFJZWJUSA-N 0 1 546.704 8.542 1 10 KKCFMN C[C@@H]1CN(c2ccc(Cl)cc2)CCN1C[C@@H](O)COc1ccc2c(c1)CCCN2Cc1ccccc1 ZINC000058536427 562698739 /nfs/dbraw/zinc/69/87/39/562698739.db2.gz HPWUXBOOEFNNHT-QDPGVEIFSA-N 0 1 506.090 5.243 1 10 KKCFMN O=C(Nc1ccccc1)N(Cc1cc(Br)cc(Br)c1O)c1ccccc1Cl ZINC000072175784 562731429 /nfs/dbraw/zinc/73/14/29/562731429.db2.gz JFGWHXJCJNGKNM-UHFFFAOYSA-N 0 1 510.613 6.809 1 10 KKCFMN C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCCCC[C@H](C)Oc2ccc(N(C)C)cc2C1=O ZINC000095835616 562789467 /nfs/dbraw/zinc/78/94/67/562789467.db2.gz HDXBPNDJZFTSGZ-GDCCIXDYSA-N 0 1 594.624 5.987 1 10 KKCFMN Cc1c(CN2CCN(c3ccc(N4C[C@H](Cn5cc(-c6cncn6C)nn5)OC4=O)cc3F)CC2)cc(-c2ccccc2C)n1-c1ccc(F)c(F)c1 ZINC000096922256 562801756 /nfs/dbraw/zinc/80/17/56/562801756.db2.gz SERLRJCABDOLJL-PMERELPUSA-N 0 1 721.788 6.518 1 10 KKCFMN CC(C)(C)OC(=O)n1cccc1-c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1 ZINC000113624957 562826660 /nfs/dbraw/zinc/82/66/60/562826660.db2.gz SAOHOXWCOCZCPH-UHFFFAOYSA-N 0 1 538.025 6.019 1 10 KKCFMN COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2c3c(C)nn(-c4ccccc4)c3OC3=C2C(=O)N[C@@](C)(c2cc(Cl)cc(I)c2O)N3)cc1 ZINC000150582271 562845537 /nfs/dbraw/zinc/84/55/37/562845537.db2.gz CBVVHKLQTKLHEO-XWDCEDKXSA-N 0 1 797.053 7.334 1 10 KKCFMN Cc1nn(-c2ccccc2)c2c1[C@@H](c1cn(-c3ccccc3)nc1-c1ccc(Cl)cc1)C1=C(N[C@](C)(c3ccc(O)c(Cl)c3O)NC1=O)O2 ZINC000150582190 562845550 /nfs/dbraw/zinc/84/55/50/562845550.db2.gz HBJGTQYHMVWZCN-DBLACVQGSA-N 0 1 691.575 7.080 1 10 KKCFMN CC1=NN(c2cccc(Cl)c2)C(=O)C1=Cc1cn(CCCCOc2cc(=O)c3c([O-])cc(-c4ccccc4)oc-3c2)c2ccccc12 ZINC000150594848 562846560 /nfs/dbraw/zinc/84/65/60/562846560.db2.gz XTMTYXNBYYKMPE-MNBJERMJSA-N 0 1 644.127 8.439 1 10 KKCFMN CC1=C[C@@H]2Cc3[nH+]c4cc(Cl)ccc4c(NCCCCCCCCCNC(=O)c4cc([O-])c5c(c4)C(=O)c4cccc(O)c4C5=O)c3[C@H](C1)C2 ZINC000169312158 562855270 /nfs/dbraw/zinc/85/52/70/562855270.db2.gz VZYCFKMNVCPCHV-LOSJGSFVSA-N 0 1 692.256 8.643 1 10 KKCFMN COc1ccc(-c2nc3ccc(-c4nc5cc(N6CCN(c7ccc(N)cc7)CC6)ccc5[nH]4)cc3[nH]2)cc1OC ZINC000169352836 562863273 /nfs/dbraw/zinc/86/32/73/562863273.db2.gz FRKHWADEOAIBHW-UHFFFAOYSA-N 0 1 545.647 5.699 1 10 KKCFMN COc1ccc(C[C@H]2c3ccc(N(C)Cc4ccccc4)cc3CCN2CC(=O)NCc2ccccc2)cc1OC ZINC000474610000 562905795 /nfs/dbraw/zinc/90/57/95/562905795.db2.gz YVYAVDPMYGWSTE-YTTGMZPUSA-N 0 1 549.715 5.799 1 10 KKCFMN O=C1NC(=O)C(=Cc2ccc(N(CCOCc3ccccc3)CCOC(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)C(=O)N1 ZINC000653775546 562911949 /nfs/dbraw/zinc/91/19/49/562911949.db2.gz SEXZWIRWQHDHFL-UHFFFAOYSA-N 0 1 651.763 6.468 1 10 KKCFMN Cc1sc(N2CC[NH+](C)CC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1 ZINC000012358092 561710152 /nfs/dbraw/zinc/71/01/52/561710152.db2.gz BCIXVEZFKFKQET-PMERELPUSA-N 0 1 584.742 5.164 1 10 KKCFMN CC(C)=CCc1c2c(c(O)c3c(=O)c([C@H](O)C=C(C)C)c(-c4cc(O)c(O)cc4O)oc13)C=CC(C)(C)O2 ZINC000015273919 561752893 /nfs/dbraw/zinc/75/28/93/561752893.db2.gz DERDWEPJRWPHBV-JOCHJYFZSA-N 0 1 520.578 5.975 1 10 KKCFMN COc1cc(NP(=O)(OC)OC)ccc1Nc1c2ccccc2nc2cc(Br)ccc21 ZINC000025998778 561765303 /nfs/dbraw/zinc/76/53/03/561765303.db2.gz VIXSSZLGSIUZLU-UHFFFAOYSA-N 0 1 502.305 6.716 1 10 KKCFMN CCCCCCNC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc3cc(OC[C@H]4[NH2+]CCc5cc(O)c(O)cc54)ccc3c2)cc1 ZINC000026385401 561784216 /nfs/dbraw/zinc/78/42/16/561784216.db2.gz GDXZPGVRXBBEKQ-SSEXGKCCSA-N 0 1 618.756 6.019 1 10 KKCFMN Cc1cccc2c1nc1cc(I)ccc1c2Nc1ccc(NS(C)(=O)=O)cc1 ZINC000026848073 561826912 /nfs/dbraw/zinc/82/69/12/561826912.db2.gz GAMHSNVCSOOJGV-UHFFFAOYSA-N 0 1 503.365 5.416 1 10 KKCFMN COc1cc(C(=O)[O-])c2c(c1C)OC(=O)c1c(C)cc(O)c(C[NH+]3CCC(NC(=O)CO[C@@H]4C[C@H](C)CC[C@H]4C(C)C)CC3)c1O2 ZINC000027077182 561834351 /nfs/dbraw/zinc/83/43/51/561834351.db2.gz ZOSLKGILICGSGV-BUVJYCSZSA-N 0 1 638.758 5.599 1 10 KKCFMN C[C@@H]1CN(c2ccc(Cl)cc2)CCN1C[C@H](O)COc1ccc2c(c1)CCCN2Cc1ccccc1 ZINC000040846825 562080319 /nfs/dbraw/zinc/08/03/19/562080319.db2.gz HPWUXBOOEFNNHT-LXFBAYGMSA-N 0 1 506.090 5.243 1 10 KKCFMN COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Nc4nc(NCCN5CCOCC5)nc(Nc5ccccc5)n4)cc3)c2c1 ZINC000049780247 562681546 /nfs/dbraw/zinc/68/15/46/562681546.db2.gz NEXPUKDWQHQDNH-UHFFFAOYSA-N 0 1 648.171 7.210 1 10 KKCFMN COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Nc4nc(NCCCO)nc(Nc5ccccc5)n4)cc3)c2c1 ZINC000049785701 562684107 /nfs/dbraw/zinc/68/41/07/562684107.db2.gz FYOMVZLUPUXDOP-UHFFFAOYSA-N 0 1 593.091 7.260 1 10 KKCFMN COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Nc4nc(N)nc(Nc5ccc(F)cc5)n4)cc3)c2c1 ZINC000049785725 562684144 /nfs/dbraw/zinc/68/41/44/562684144.db2.gz IISIJWXORVUOQJ-UHFFFAOYSA-N 0 1 553.001 7.187 1 10 KKCFMN O=c1cc(CSc2nnc(-c3ccncc3)o2)[nH]n1-c1c2ccccc2nc2c(Cl)cc(Cl)cc21 ZINC000049793729 562685131 /nfs/dbraw/zinc/68/51/31/562685131.db2.gz YAEISYIXFWDCOF-UHFFFAOYSA-N 0 1 521.389 6.025 1 10 KKCFMN CCCCc1nc(Cl)c([C@H]2CC(c3cc(Cl)cc(Br)c3O)=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 ZINC000049802543 562685797 /nfs/dbraw/zinc/68/57/97/562685797.db2.gz DNJGQNQXJCHPIQ-HXUWFJFHSA-N 0 1 625.807 8.660 1 10 KKCFMN CCn1c2ccccc2c2c1ccc(C[N@@H+](Cc1ccccn1)Cc1ccc3c(c4ccccc4n3CC)c1O)c2[O-] ZINC000049853458 562688891 /nfs/dbraw/zinc/68/88/91/562688891.db2.gz OWKOZDNPHIDXJR-UHFFFAOYSA-N 0 1 554.694 7.951 1 10 KKCFMN CCn1c2ccccc2c2c1ccc(C[N@H+](Cc1ccccn1)Cc1ccc3c(c4ccccc4n3CC)c1O)c2[O-] ZINC000049853458 562688892 /nfs/dbraw/zinc/68/88/92/562688892.db2.gz OWKOZDNPHIDXJR-UHFFFAOYSA-N 0 1 554.694 7.951 1 10 KKCFMN COc1ccc(N2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3)CC2)c(OC)c1 ZINC000049918077 562694391 /nfs/dbraw/zinc/69/43/91/562694391.db2.gz CRPUOAUSLPENOO-UHFFFAOYSA-N 0 1 584.639 5.307 1 10 KKCFMN [O-]c1cc(F)c(CN2CCN(c3ccc(Cl)cc3)CC2)c(F)c1C[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000095606233 562781977 /nfs/dbraw/zinc/78/19/77/562781977.db2.gz RPYDIZPGFKWGSG-UHFFFAOYSA-N 0 1 547.477 5.622 1 10 KKCFMN C=Cc1c[n+]2c(c([O-])c1C[C@H]1c3[nH]c4ccccc4c3CCN1C)-c1[nH]c3c(ccc(O)c3[C@H]3CCC[N@H+]3C)c1CC2 ZINC000102129877 562812682 /nfs/dbraw/zinc/81/26/82/562812682.db2.gz OHCOERJBPMQGOK-IZLXSDGUSA-O 0 1 560.722 5.752 1 10 KKCFMN C=Cc1c[n+]2c(c([O-])c1C[C@H]1c3[nH]c4ccccc4c3CCN1C)-c1[nH]c3c(ccc([O-])c3[C@H]3CCC[N@@H+]3C)c1CC2 ZINC000102129877 562812683 /nfs/dbraw/zinc/81/26/83/562812683.db2.gz OHCOERJBPMQGOK-IZLXSDGUSA-O 0 1 560.722 5.752 1 10 KKCFMN COc1ccc(N2CCN(C[C@H](O)CSc3nnc(-c4ccc(Br)cc4)c4ccccc43)CC2)cc1 ZINC000103189413 562815588 /nfs/dbraw/zinc/81/55/88/562815588.db2.gz RCWOHQRNVKXGTO-QHCPKHFHSA-N 0 1 565.537 5.343 1 10 KKCFMN O=C(Cn1c2ccccc2c(C=C2C(=O)NC(=O)NC2=O)c1-c1ccccc1)c1ccc(-c2ccccc2)cc1 ZINC000103220156 562817398 /nfs/dbraw/zinc/81/73/98/562817398.db2.gz VUMRJFDOFDWAFE-UHFFFAOYSA-N 0 1 525.564 5.608 1 10 KKCFMN Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(N5C(=O)[C@H](CN6CCN(c7ccccn7)CC6)S[C@@H]5c5ccc(O)cc5O)cc4)nc(N(C)C)n3)ccc12 ZINC000150574469 562845225 /nfs/dbraw/zinc/84/52/25/562845225.db2.gz OOJSOILQZFKZEI-DYKQPOOOSA-N 0 1 773.876 5.664 1 10 KKCFMN Cc1nn(-c2ccccc2)c2c1[C@@H](c1cn(-c3ccccc3)nc1-c1ccc(F)cc1)C1=C(N[C@@](C)(c3ccc(O)c(Cl)c3O)NC1=O)O2 ZINC000150582805 562845628 /nfs/dbraw/zinc/84/56/28/562845628.db2.gz LBYWFXUQVRPBRJ-IIZRLQMASA-N 0 1 675.120 6.565 1 10 KKCFMN COc1cc2c(cc1OCCC[NH+]1CCN(C)CC1)nccc2Oc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1F ZINC000150603830 562847489 /nfs/dbraw/zinc/84/74/89/562847489.db2.gz MSQYLNJZSXKBIN-HPNDGRJYSA-N 0 1 668.726 5.078 1 10 KKCFMN COc1cc(N2C(=O)[N-]C(=O)C(=CNc3ccc(Oc4ccnc5cc(OCCC[NH+]6CCN(C)CC6)c(OC)cc54)c(F)c3)C2=O)c(OC)cc1Cl ZINC000150604229 562847610 /nfs/dbraw/zinc/84/76/10/562847610.db2.gz XLHAOAUORLHVRO-DARPEHSRSA-N 0 1 749.196 5.441 1 10 KKCFMN COc1cc2c(cc1OCCC[NH+]1CCN(C)CC1)nccc2Oc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3F)C2=O)cc1F ZINC000150604214 562847615 /nfs/dbraw/zinc/84/76/15/562847615.db2.gz RHUAFKWPDLSXRB-HIXSDJFHSA-N 0 1 690.679 5.048 1 10 KKCFMN CC(C)(c1ncco1)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccnc(Cl)c2)cc1 ZINC000166290859 562850367 /nfs/dbraw/zinc/85/03/67/562850367.db2.gz XAAHWCQEWWDPPY-UHFFFAOYSA-N 0 1 516.406 5.734 1 10 KKCFMN CC(C)(c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1)N1CCCCC1=O ZINC000166303384 562850426 /nfs/dbraw/zinc/85/04/26/562850426.db2.gz RMFYEFGOFVDQTO-UHFFFAOYSA-N 0 1 512.031 5.014 1 10 KKCFMN CC(C)=CCc1c([O-])c2c(=O)c(CC=C(C)C)c3c(c-2oc1-c1cc(O)c(O)cc1O)C=CC(C)(C)O3 ZINC000299869393 562895329 /nfs/dbraw/zinc/89/53/29/562895329.db2.gz UPWSRVLYRYCADZ-UHFFFAOYSA-N 0 1 504.579 6.484 1 10 KKCFMN CC(C)=CCc1c(O)c2c(=O)c(CC=C(C)C)c(-c3cc(O)c(O)cc3O)oc2c2c1OC(C)(C)C=C2 ZINC000299869393 562895331 /nfs/dbraw/zinc/89/53/31/562895331.db2.gz UPWSRVLYRYCADZ-UHFFFAOYSA-N 0 1 504.579 6.484 1 10 KKCFMN CN(C)C(=O)n1cc(C(=O)c2ccn3c2CS[C@@H]3c2ccc[n+]([N-]C(N)=O)c2)c2ccc(-c3ccc(F)cc3)cc21 ZINC000377825244 562896168 /nfs/dbraw/zinc/89/61/68/562896168.db2.gz PIDJRYZVLKJXSB-MUUNZHRXSA-O 0 1 569.642 5.752 1 10 KKCFMN CC1=NN(C(=O)COc2ccc(Cl)cc2)[C@@H](c2cc(Br)cc(Br)c2O)C1 ZINC000653718549 562908658 /nfs/dbraw/zinc/90/86/58/562908658.db2.gz ZNZCODIZKRKFCJ-MRXNPFEDSA-N 0 1 502.590 5.299 1 10 KKCFMN CN(C)c1ccc(C=C2N=C(c3ccccc3)N(c3nc4ccc(Sc5ccccc5)cc4[nH]3)C2=O)cc1 ZINC000012947286 561711283 /nfs/dbraw/zinc/71/12/83/561711283.db2.gz IGJYSCJSFJXHQM-USHMODERSA-N 0 1 515.642 6.615 1 10 KKCFMN CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccccc2Cl)c1 ZINC000013863501 561735113 /nfs/dbraw/zinc/73/51/13/561735113.db2.gz ZWVWVSNBUVICLD-NVQSTNCTSA-N 0 1 502.406 5.241 1 10 KKCFMN CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C)N(C)Cc1ccc(N(C)C)cc1 ZINC000026282524 561779312 /nfs/dbraw/zinc/77/93/12/561779312.db2.gz MQCXCVXRRAKLPR-ACHIHNKUSA-N 0 1 600.804 5.461 1 10 KKCFMN CCCCCCNC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc(-c3ccc(OC[C@@H]4[NH2+]CCc5cc(O)c(O)cc54)cc3)c2)cc1 ZINC000026385080 561784097 /nfs/dbraw/zinc/78/40/97/561784097.db2.gz XGBKDGIMRVZUCW-YTTGMZPUSA-N 0 1 644.794 6.533 1 10 KKCFMN NCOc1cc(CCC(=O)C[C@H](O)C[C@H](CCc2ccccc2)c2cc(O)c(O)c(OCCc3ccccc3)c2)ccc1O ZINC000085625506 560069371 /nfs/dbraw/zinc/06/93/71/560069371.db2.gz IMKRWMNDQCOVQQ-QCENPCRXSA-N 0 1 599.724 5.779 1 10 biogenic,in-vitro KKCFMN Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)cc(-c2ccccc2)n1-c1ccc(F)cc1 ZINC000049033000 562663396 /nfs/dbraw/zinc/66/33/96/562663396.db2.gz SFAXUTJKZSKGCN-UHFFFAOYSA-N 0 1 531.075 6.187 1 10 KKCFMN CCCCc1nc(Cl)c([C@@H]2CC(c3cc(Cl)c(C)c(Br)c3O)=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 ZINC000049793921 562685284 /nfs/dbraw/zinc/68/52/84/562685284.db2.gz MYQQGYNRKVLQJF-FQEVSTJZSA-N 0 1 639.834 8.968 1 10 KKCFMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccc(Cl)cc4nc4c(C(=O)Nc5ccc(S(N)(=O)=O)cc5)cccc43)cc2)n1 ZINC000082178824 562741827 /nfs/dbraw/zinc/74/18/27/562741827.db2.gz UHYNFRILRIDOCV-UHFFFAOYSA-N 0 1 688.191 5.892 1 10 KKCFMN Cc1nn(-c2ccccc2)c2c1[C@H](c1cn(-c3ccccc3)nc1-c1ccc(Cl)cc1)C1=C(N[C@](C)(c3cc(Cl)cc(I)c3O)NC1=O)O2 ZINC000150582737 562845579 /nfs/dbraw/zinc/84/55/79/562845579.db2.gz SCOYRPVAVNZADG-SDZGCHGRSA-N 0 1 801.472 7.979 1 10 KKCFMN Cc1nn(-c2ccccc2)c2c1[C@@H](c1cn(-c3ccccc3)nc1-c1ccc(F)cc1)C1=C(N[C@](C)(c3ccc(O)c(Cl)c3O)NC1=O)O2 ZINC000150582798 562845618 /nfs/dbraw/zinc/84/56/18/562845618.db2.gz LBYWFXUQVRPBRJ-DBLACVQGSA-N 0 1 675.120 6.565 1 10 KKCFMN Cc1nn(-c2ccccc2)c2c1[C@@H](c1cn(-c3ccccc3)nc1-c1ccc(F)cc1)C1=C(N[C@](C)(c3cc(Cl)cc(I)c3O)NC1=O)O2 ZINC000150582810 562845623 /nfs/dbraw/zinc/84/56/23/562845623.db2.gz UNTHYZYBPSBFLS-JOCIVYRRSA-N 0 1 785.017 7.464 1 10 KKCFMN CC[NH+](CC)Cc1cc(N(c2cc(C)nc3cc(Cl)ccc32)S(=O)(=O)c2cc(Cl)ccc2Cl)ccc1[O-] ZINC000207783024 562876820 /nfs/dbraw/zinc/87/68/20/562876820.db2.gz PSIOKFMJLICGEE-UHFFFAOYSA-N 0 1 578.949 7.578 1 10 KKCFMN COC(=O)[C@H](CC(C)C)N[P@@](=O)(Oc1ccccc1)Oc1cc(=O)c2c(O)cc(-c3ccc(O)c(O)c3)oc-2c1 ZINC000653714760 562908469 /nfs/dbraw/zinc/90/84/69/562908469.db2.gz KQZASRFOJSJLKR-DUMKFREJSA-N 0 1 569.503 5.320 1 10 KKCFMN NCOc1cc(CCC(=O)C[C@H](O)[C@@H]2CC[C@H]3C[C@H](Cc4ccccc4)[C@@H]2c2cc(O)c(O)c(OCc4cccc(O)c4)c23)ccc1O ZINC000085625321 565158267 /nfs/dbraw/zinc/15/82/67/565158267.db2.gz YCTJEUSRPRQBBS-ZWCNPRETSA-N 0 1 653.772 6.176 1 10 biogenic,in-vitro KKCFMN