smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NS(=O)(=O)c1ccc(NC(=O)c2cccc3c2nc2ccccc2c3Nc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000005616115 561697546 /nfs/dbraw/zinc/69/75/46/561697546.db2.gz ZWGXALUMXHXYSP-UHFFFAOYSA-N 0 0 547.618 3.679 1 10 KHCFRN CCOC(=O)CCCCCn1cc(/C=C2/c3cc(S(N)(=O)=O)ccc3NC2=O)c2cc(OC)ccc21 ZINC000013538981 561718146 /nfs/dbraw/zinc/71/81/46/561718146.db2.gz JTRTUMLVCBGPTB-XKZIYDEJSA-N 0 0 511.600 3.914 1 10 KHCFRN COCCOc1ccc(N2CCN(c3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)cc1 ZINC000013981135 561735975 /nfs/dbraw/zinc/73/59/75/561735975.db2.gz HZAGRYSAEUKSAP-UHFFFAOYSA-N 0 0 511.586 3.985 1 10 KHCFRN Cc1cc(O)c2c(c1)C(=O)c1ccc([C@]3(O)c4cccc(O)c4C(=O)c4c(O)cc(C)cc43)c(O)c1C2=O ZINC000014641522 561739859 /nfs/dbraw/zinc/73/98/59/561739859.db2.gz KSTMMFCURGNHNW-SSEXGKCCSA-N 0 0 508.482 3.730 1 10 KHCFRN Cc1cc(O)c2c(c1)C(=O)c1ccc([C@@]3(O)c4cccc(O)c4C(=O)c4c(O)cc(C)cc43)c(O)c1C2=O ZINC000014641525 561739841 /nfs/dbraw/zinc/73/98/41/561739841.db2.gz KSTMMFCURGNHNW-PMERELPUSA-N 0 0 508.482 3.730 1 10 KHCFRN CCCCCc1ccc(O[P@](=O)(N[C@H](C)C(=O)OC)OC[C@@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2N=[N+]=[N-])cc1 ZINC000026001297 561765419 /nfs/dbraw/zinc/76/54/19/561765419.db2.gz CXVAKSZMXQEAIR-OXHDJOMCSA-N 0 0 578.563 3.899 1 10 KHCFRN COc1cc([C@@H]2c3cc4c(cc3[C@H](Nc3ccc5c(c3)OCCO5)[C@H]3COC(=O)[C@@H]32)OCO4)cc(O)c1O ZINC000026381643 561783445 /nfs/dbraw/zinc/78/34/45/561783445.db2.gz KSABBPGAFYTKKI-RRGUOAIQSA-N 0 0 519.506 3.694 1 10 KHCFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc5c(c3)OCCO5)[C@H]3COC(=O)[C@@H]32)OCO4)cc(O)c1O ZINC000026381647 561783462 /nfs/dbraw/zinc/78/34/62/561783462.db2.gz KSABBPGAFYTKKI-JHOAZWNMSA-N 0 0 519.506 3.694 1 10 KHCFRN COC(=O)c1cccc(N[C@H]2c3cc4c(cc3[C@@H](c3cc(O)c(O)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)c1 ZINC000026385270 561784229 /nfs/dbraw/zinc/78/42/29/561784229.db2.gz FIKFOLDEVVGOOC-PVUOONDNSA-N 0 0 519.506 3.710 1 10 KHCFRN COC(=O)c1cccc(N[C@@H]2c3cc4c(cc3[C@@H](c3cc(O)c(O)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)c1 ZINC000026385272 561784278 /nfs/dbraw/zinc/78/42/78/561784278.db2.gz FIKFOLDEVVGOOC-LVEBQJTPSA-N 0 0 519.506 3.710 1 10 KHCFRN COc1ccc(N[C@H]2c3cc4c(cc3[C@@H](c3cc(O)c(O)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)cc1OC ZINC000026387370 561784762 /nfs/dbraw/zinc/78/47/62/561784762.db2.gz MPACKVOKOVYHHK-RRGUOAIQSA-N 0 0 521.522 3.940 1 10 KHCFRN COc1ccc(N[C@@H]2c3cc4c(cc3[C@@H](c3cc(O)c(O)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)cc1OC ZINC000026387374 561784825 /nfs/dbraw/zinc/78/48/25/561784825.db2.gz MPACKVOKOVYHHK-JHOAZWNMSA-N 0 0 521.522 3.940 1 10 KHCFRN COc1cc([C@@H]2c3cc(O)c(O)cc3[C@@H](Nc3ccc([N+](=O)[O-])cc3)[C@H]3COC(=O)[C@@H]32)cc(OC)c1O ZINC000026387778 561784941 /nfs/dbraw/zinc/78/49/41/561784941.db2.gz WLMQDRMQLUGOEB-QQJYNPJZSA-N 0 0 508.483 3.817 1 10 KHCFRN COC(=O)c1ccc(N[C@H]2c3cc4c(cc3[C@@H](c3cc(O)c(O)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)cc1 ZINC000026389857 561785455 /nfs/dbraw/zinc/78/54/55/561785455.db2.gz KOVIDMDVIJAIDA-PVUOONDNSA-N 0 0 519.506 3.710 1 10 KHCFRN COC(=O)c1ccc(N[C@@H]2c3cc4c(cc3[C@@H](c3cc(O)c(O)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)cc1 ZINC000026389861 561785427 /nfs/dbraw/zinc/78/54/27/561785427.db2.gz KOVIDMDVIJAIDA-LVEBQJTPSA-N 0 0 519.506 3.710 1 10 KHCFRN COc1cc([C@@H]2c3cc4c(cc3[C@H](Nc3ccc([N+](=O)[O-])cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(O)c1O ZINC000026392598 561786139 /nfs/dbraw/zinc/78/61/39/561786139.db2.gz TURGTHLYSGOIOC-JDGBCZCZSA-N 0 0 506.467 3.831 1 10 KHCFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc([N+](=O)[O-])cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(O)c1O ZINC000026392600 561786149 /nfs/dbraw/zinc/78/61/49/561786149.db2.gz TURGTHLYSGOIOC-QQJYNPJZSA-N 0 0 506.467 3.831 1 10 KHCFRN COc1cc([C@@H]2c3cc4c(cc3[C@H](Nc3cccc([N+](=O)[O-])c3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(O)c1O ZINC000026392604 561786150 /nfs/dbraw/zinc/78/61/50/561786150.db2.gz CIWOADYZNCWHEV-JDGBCZCZSA-N 0 0 506.467 3.831 1 10 KHCFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc([N+](=O)[O-])c3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(O)c1O ZINC000026392607 561786132 /nfs/dbraw/zinc/78/61/32/561786132.db2.gz CIWOADYZNCWHEV-QQJYNPJZSA-N 0 0 506.467 3.831 1 10 KHCFRN CC(C)(C)NC(=O)N(Cc1ccccc1O)CC(O)CN(Cc1ccccc1O)C(=O)NC(C)(C)C ZINC000026395820 561786942 /nfs/dbraw/zinc/78/69/42/561786942.db2.gz UWNFUWTZOXXKOO-UHFFFAOYSA-N 0 0 500.640 3.779 1 10 KHCFRN COc1cc([C@H]2C[C@](O)(C(C)=O)C[C@H]3C(=O)c4c(O)c5ccccc5c(O)c4C(=O)[C@H]32)cc(OC)c1OC ZINC000026739490 561817903 /nfs/dbraw/zinc/81/79/03/561817903.db2.gz DCNFRDPRQIVUPR-CUACGOALSA-N 0 0 520.534 3.786 1 10 KHCFRN CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH2+]Cc1cc(C(F)(F)F)ccc1O)C(C)C)C(=O)[O-] ZINC000026831913 561823233 /nfs/dbraw/zinc/82/32/33/561823233.db2.gz IGIPEGPQBIUKSE-FUDKSRODSA-N 0 0 569.646 3.575 1 10 KHCFRN CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC[C@@H]([NH2+]Cc1cc(Cl)ccc1O)C(C)C)C(=O)[O-] ZINC000026832490 561823205 /nfs/dbraw/zinc/82/32/05/561823205.db2.gz HZEHMWRXUWRPDI-RJGXRXQPSA-N 0 0 522.111 3.683 1 10 KHCFRN CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH2+]Cc1c(O)ccc2ccccc21)C(C)C)C(=O)[O-] ZINC000026832602 561823310 /nfs/dbraw/zinc/82/33/10/561823310.db2.gz BTWCMQNMYBFGCK-KLJDGLGGSA-N 0 0 551.709 3.710 1 10 KHCFRN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(I)cc2nc2c(OC[C@@H](O)CO)cccc21 ZINC000026841272 561825848 /nfs/dbraw/zinc/82/58/48/561825848.db2.gz DSZCALCURRSSSR-INIZCTEOSA-N 0 0 609.442 3.848 1 10 KHCFRN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(I)cc2nc2c(OC[C@H](O)CO)cccc21 ZINC000026841277 561825852 /nfs/dbraw/zinc/82/58/52/561825852.db2.gz DSZCALCURRSSSR-MRXNPFEDSA-N 0 0 609.442 3.848 1 10 KHCFRN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)N3CCOCC3)cccc21 ZINC000026842333 561826013 /nfs/dbraw/zinc/82/60/13/561826013.db2.gz JCHHHQURIMYIGD-UHFFFAOYSA-N 0 0 506.584 3.984 1 10 KHCFRN [NH3+][C@@H](Cc1cc(I)c(Oc2ccc(O)c(Cn3ccc(=O)cc3)c2)c(I)c1)C(=O)[O-] ZINC000027074072 561834003 /nfs/dbraw/zinc/83/40/03/561834003.db2.gz VHIMBSRIMMKUSS-SFHVURJKSA-N 0 0 632.192 3.558 1 10 KHCFRN Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)CC2CCCCC2)C(=O)N2CCC(CCF)CC2)cc1 ZINC000027106265 561840310 /nfs/dbraw/zinc/84/03/10/561840310.db2.gz LBMDUEHHPVAYRJ-XCZPVHLTSA-N 0 0 589.778 3.895 1 10 KHCFRN Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@@H](Cc2ccccc2)CN2CCOCC2)C(=O)N2CCC(CCF)CC2)cc1 ZINC000027108879 561840795 /nfs/dbraw/zinc/84/07/95/561840795.db2.gz WDGJSLVWUQWGTB-CDZUIXILSA-N 0 0 652.837 3.507 1 10 KHCFRN Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cc1 ZINC000027202396 561845323 /nfs/dbraw/zinc/84/53/23/561845323.db2.gz WOQBLVJNTIATHT-FTJBHMTQSA-N 0 0 589.545 3.914 1 10 KHCFRN Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](COP(=O)(Oc3cccc([N+](=O)[O-])c3)Oc3cccc([N+](=O)[O-])c3)O2)c(=O)[nH]c1=O ZINC000027431744 561859502 /nfs/dbraw/zinc/85/95/02/561859502.db2.gz OTOARMFQGQSMPB-AQNXPRMDSA-N 0 0 589.414 3.911 1 10 KHCFRN Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(Oc3cccc([N+](=O)[O-])c3)Oc3cccc([N+](=O)[O-])c3)O2)c(=O)[nH]c1=O ZINC000027431754 561859452 /nfs/dbraw/zinc/85/94/52/561859452.db2.gz OTOARMFQGQSMPB-ZCNNSNEGSA-N 0 0 589.414 3.911 1 10 KHCFRN Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](COP(=O)(Oc3ccccc3[N+](=O)[O-])Oc3ccccc3[N+](=O)[O-])O2)c(=O)[nH]c1=O ZINC000027431766 561859488 /nfs/dbraw/zinc/85/94/88/561859488.db2.gz HZWQTNZEZXAAMY-XMCHAPAWSA-N 0 0 589.414 3.911 1 10 KHCFRN Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(Oc3ccccc3[N+](=O)[O-])Oc3ccccc3[N+](=O)[O-])O2)c(=O)[nH]c1=O ZINC000027431777 561859446 /nfs/dbraw/zinc/85/94/46/561859446.db2.gz HZWQTNZEZXAAMY-KPOBHBOGSA-N 0 0 589.414 3.911 1 10 KHCFRN Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](COP(=O)(Oc3ccc([N+](=O)[O-])cc3)Oc3ccc([N+](=O)[O-])cc3)O2)c(=O)[nH]c1=O ZINC000027436676 561860208 /nfs/dbraw/zinc/86/02/08/561860208.db2.gz SZNPXGNCMDBAAE-AQNXPRMDSA-N 0 0 589.414 3.911 1 10 KHCFRN Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(Oc3ccc([N+](=O)[O-])cc3)Oc3ccc([N+](=O)[O-])cc3)O2)c(=O)[nH]c1=O ZINC000027436686 561860188 /nfs/dbraw/zinc/86/01/88/561860188.db2.gz SZNPXGNCMDBAAE-ZCNNSNEGSA-N 0 0 589.414 3.911 1 10 KHCFRN CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 ZINC000027518504 561862444 /nfs/dbraw/zinc/86/24/44/561862444.db2.gz LPIRMWRACFHEQI-RCZVLFRGSA-N 0 0 532.428 3.601 1 10 KHCFRN CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 ZINC000027518506 561862423 /nfs/dbraw/zinc/86/24/23/561862423.db2.gz LPIRMWRACFHEQI-RDGATRHJSA-N 0 0 532.428 3.601 1 10 KHCFRN Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@@](=O)(OCCSC(=O)C(C)(C)C)N3CCCCC3)O2)c(=O)[nH]c1=O ZINC000027520978 561863920 /nfs/dbraw/zinc/86/39/20/561863920.db2.gz XGOGZPIYUJUQNH-QSCANIMBSA-N 0 0 558.598 3.745 1 10 KHCFRN CCCC(=O)NCc1cc(Oc2c(I)cc(C[C@@H]([NH3+])C(=O)[O-])cc2I)ccc1O ZINC000027626323 561873124 /nfs/dbraw/zinc/87/31/24/561873124.db2.gz VTFJJKSVJLRZFA-MRXNPFEDSA-N 0 0 624.213 3.764 1 10 KHCFRN CCCC(=O)NCc1cc(Oc2c(I)cc(C[C@H]([NH3+])C(=O)[O-])cc2I)ccc1O ZINC000027626329 561873127 /nfs/dbraw/zinc/87/31/27/561873127.db2.gz VTFJJKSVJLRZFA-INIZCTEOSA-N 0 0 624.213 3.764 1 10 KHCFRN CCC1CCN(C(=O)[C@H](Cc2ccc(N)cc2)NS(=O)(=O)c2cnccc2N[C@@H](Cc2ccccc2)CN2CCOCC2)CC1 ZINC000027765427 561884537 /nfs/dbraw/zinc/88/45/37/561884537.db2.gz JIJKJXKLEUTUHU-CDZUIXILSA-N 0 0 634.847 3.557 1 10 KHCFRN 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=[N+]=[N-])[C@H](O[C@H]2C[C@H](N=[N+]=[N-])[C@H](O)[C@H](C)O2)[C@H](C)O1 ZINC000028569902 561938487 /nfs/dbraw/zinc/93/84/87/561938487.db2.gz LCANKVGANYEDJC-RPYJURNCSA-N 0 0 708.681 3.580 1 10 KHCFRN O=C(CN1CCSCC1)Nc1cc(O)c(Cn2nc(-c3ccc(C(F)(F)F)cc3)oc2=O)cc1Cl ZINC000028604431 561940675 /nfs/dbraw/zinc/94/06/75/561940675.db2.gz GREJMWPTCOYWCW-UHFFFAOYSA-N 0 0 528.940 3.917 1 10 KHCFRN CCCCCOc1c(OC)cc(N(C)CCCNC(=O)N[C@H](CCC[NH3+])C(=O)[O-])c2nccc(CC)c21 ZINC000028640593 561942921 /nfs/dbraw/zinc/94/29/21/561942921.db2.gz QDZIEZIVELISIM-HXUWFJFHSA-N 0 0 517.671 3.692 1 10 KHCFRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)CN=[N+]=[N-] ZINC000028769085 561960650 /nfs/dbraw/zinc/96/06/50/561960650.db2.gz YWPUXEZQYIFNID-KEVKATSASA-N 0 0 596.733 3.699 1 10 KHCFRN COC(=O)/C=C/c1cc2c(c(OC)c1)O[C@@H](c1ccc(O)c(OC)c1)[C@H]2COC(=O)c1cc(O)c(O)c(O)c1 ZINC000028862513 561971989 /nfs/dbraw/zinc/97/19/89/561971989.db2.gz ZHOWFSVUUJAMPU-XYVJDZQYSA-N 0 0 538.505 3.787 1 10 KHCFRN COC(=O)/C=C/c1cc2c(c(OC)c1)O[C@H](c1ccc(O)c(OC)c1)[C@H]2COC(=O)c1cc(O)c(O)c(O)c1 ZINC000028862515 561971955 /nfs/dbraw/zinc/97/19/55/561971955.db2.gz ZHOWFSVUUJAMPU-DQVAREQCSA-N 0 0 538.505 3.787 1 10 KHCFRN COC(=O)/C=C/c1cc2c(c(OC)c1)O[C@@H](c1ccc(O)c(OC)c1)[C@@H]2COC(=O)c1cc(O)c(O)c(O)c1 ZINC000028862517 561971983 /nfs/dbraw/zinc/97/19/83/561971983.db2.gz ZHOWFSVUUJAMPU-YJSXSAOFSA-N 0 0 538.505 3.787 1 10 KHCFRN COC(=O)/C=C/c1cc2c(c(OC)c1)O[C@H](c1ccc(O)c(OC)c1)[C@@H]2COC(=O)c1cc(O)c(O)c(O)c1 ZINC000028862519 561971962 /nfs/dbraw/zinc/97/19/62/561971962.db2.gz ZHOWFSVUUJAMPU-IYVYXMGYSA-N 0 0 538.505 3.787 1 10 KHCFRN CO[C@H]1C[C@H](C)Cc2cc(cc(O)c2O)NC(=O)/C(C)=C/CC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O ZINC000029037432 561988508 /nfs/dbraw/zinc/98/85/08/561988508.db2.gz LQCLDVBADKXMJS-WCTXHBHRSA-N 0 0 534.650 3.782 1 10 KHCFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(N)cc3)[C@H]3COC(=O)[C@@]32F)OCO4)cc(OC)c1O ZINC000029216851 562006660 /nfs/dbraw/zinc/00/66/60/562006660.db2.gz HIKKLXZJSMMMKP-UKLCIFCESA-N 0 0 508.502 3.900 1 10 KHCFRN CCOC(=O)COc1ccc(C(=O)c2cc(I)c([O-])c(C[NH3+])c2)c(Cl)c1Cl ZINC000029346083 562016233 /nfs/dbraw/zinc/01/62/33/562016233.db2.gz IILMONLTWMUJPI-UHFFFAOYSA-N 0 0 524.138 3.935 1 10 KHCFRN COC(OC)[C@]1(C)Oc2ccc(N)cc2[C@@H](N(Cc2ncc[nH]2)c2ccc(OC(F)(F)F)cc2)[C@@H]1O ZINC000029393793 562018021 /nfs/dbraw/zinc/01/80/21/562018021.db2.gz PHEFOCMZYVJEDK-FUPPJEDESA-N 0 0 508.497 3.769 1 10 KHCFRN Cc1cn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](N=[N+]=[N-])[C@@H]2O)c(=O)[nH]c1=O ZINC000029398039 562019136 /nfs/dbraw/zinc/01/91/36/562019136.db2.gz TWNMXQWDAYXXFF-HIQYAUPDSA-N 0 0 525.565 3.791 1 10 KHCFRN COC(OC)[C@@]1(C)Oc2ccc(N)cc2[C@H](N(Cc2ncc[nH]2)c2ccc(OC(F)(F)F)cc2)[C@H]1O ZINC000029402690 562020007 /nfs/dbraw/zinc/02/00/07/562020007.db2.gz PHEFOCMZYVJEDK-XJUOHMSHSA-N 0 0 508.497 3.769 1 10 KHCFRN Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@@](=O)(NC(C)(C)C)OCCSC(=O)C(C)(C)C)O2)c(=O)[nH]c1=O ZINC000029469632 562025344 /nfs/dbraw/zinc/02/53/44/562025344.db2.gz GKCXAGLMNXLBRO-BZYHFPPGSA-N 0 0 546.587 3.647 1 10 KHCFRN CC(C)CNC(=O)[C@](O)(CN=[N+]=[N-])C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000029566211 562034442 /nfs/dbraw/zinc/03/44/42/562034442.db2.gz KZMPTUHLGLXWJS-QTFZJSDKSA-N 0 0 739.919 3.593 1 10 KHCFRN COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)/C=C/c1ccc(O)c(O)c1)CC2 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/nfs/dbraw/zinc/64/65/41/562646541.db2.gz CPMOSBBQHLDNNM-UHFFFAOYSA-N 0 0 541.479 3.671 1 10 KHCFRN Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](COP(=O)(Oc3ccccc3[N+](=O)[O-])Oc3ccccc3[N+](=O)[O-])O2)c(=O)[nH]c1=O ZINC000043381966 562648174 /nfs/dbraw/zinc/64/81/74/562648174.db2.gz HZWQTNZEZXAAMY-GKCIPKSASA-N 0 0 589.414 3.911 1 10 KHCFRN Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](COP(=O)(Oc3ccccc3[N+](=O)[O-])Oc3ccccc3[N+](=O)[O-])O2)c(=O)[nH]c1=O ZINC000043381968 562648184 /nfs/dbraw/zinc/64/81/84/562648184.db2.gz HZWQTNZEZXAAMY-UAOJZALGSA-N 0 0 589.414 3.911 1 10 KHCFRN CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)(C)C)c1ccc(N2CCC(O)CC2)cc1 ZINC000043532167 562649283 /nfs/dbraw/zinc/64/92/83/562649283.db2.gz WPZRAHKWYHNWAB-IDZRBWSNSA-N 0 0 574.766 3.760 1 10 KHCFRN Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](COP(=O)(Oc3cccc([N+](=O)[O-])c3)Oc3cccc([N+](=O)[O-])c3)O2)c(=O)[nH]c1=O ZINC000043620350 562650223 /nfs/dbraw/zinc/65/02/23/562650223.db2.gz OTOARMFQGQSMPB-UFYCRDLUSA-N 0 0 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ZINC000045374144 562662287 /nfs/dbraw/zinc/66/22/87/562662287.db2.gz ZVBYRFIUUDXHII-ISENKVEWSA-N 0 0 506.592 3.708 1 10 KHCFRN C/C=C1/CN2[C@@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)OC ZINC000049614237 562666553 /nfs/dbraw/zinc/66/65/53/562666553.db2.gz JIGZBLWURVFVNC-MPYFAWNJSA-N 0 0 606.672 3.532 1 10 in-vivo KHCFRN NS(=O)(=O)c1ccc(N2C(=O)/C(=C\c3ccc(/C=C4/SC(=S)N(c5ccc(S(N)(=O)=O)cc5)C4=O)cc3)SC2=S)cc1 ZINC000049694655 562669577 /nfs/dbraw/zinc/66/95/77/562669577.db2.gz RAOLPRDNLFCWMI-JFMUQQRKSA-N 0 0 674.854 3.793 1 10 KHCFRN C/C=C1/CN2[C@@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)/C=C/c1ccccc1)C(=O)OC ZINC000049745819 562674126 /nfs/dbraw/zinc/67/41/26/562674126.db2.gz AGIAKZIUEDYVAM-JNSBEWQRSA-N 0 0 542.632 3.906 1 10 KHCFRN C/C=C1/CN2[C@@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)c1ccccc1)C(=O)OC ZINC000049746433 562674408 /nfs/dbraw/zinc/67/44/08/562674408.db2.gz PRAPTEFMRAWCAM-OAJBDANUSA-N 0 0 516.594 3.506 1 10 KHCFRN C/C=C1/CN2[C@@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)c1ccc(OC)c(OC)c1)C(=O)OC ZINC000049756965 562675356 /nfs/dbraw/zinc/67/53/56/562675356.db2.gz DTINADCHYFZWSG-BUVDGYSPSA-N 0 0 576.646 3.523 1 10 in-vivo KHCFRN C/C=C1/C[N+]2([O-])[C@@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)c1ccc(OC)c(OC)c1)C(=O)OC ZINC000049767741 717130067 /nfs/dbraw/zinc/13/00/67/717130067.db2.gz CAQVRIQAFXXBGM-GSDABDDYSA-N 0 0 592.645 3.536 1 10 KHCFRN C/C=C1/C[N+]2([O-])[C@@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)OC ZINC000049767819 717129977 /nfs/dbraw/zinc/12/99/77/717129977.db2.gz LELCCVFXAKTLGY-AVGKHWAZSA-N 0 0 622.671 3.544 1 10 KHCFRN CC1=NN(C2=N[C@@H](c3ccc(O)cc3O)C(C(=O)Nc3cccc([N+](=O)[O-])c3)=C(C)N2)C(=O)C1=Cc1ccco1 ZINC000049777681 562680409 /nfs/dbraw/zinc/68/04/09/562680409.db2.gz DIVIUSUTSYDWGC-GXPYYPFNSA-N 0 0 542.508 3.814 1 10 KHCFRN CC1=NN(C2=N[C@H](c3ccc(O)cc3O)C(C(=O)Nc3cccc([N+](=O)[O-])c3)=C(C)N2)C(=O)C1=Cc1ccco1 ZINC000049777682 562680404 /nfs/dbraw/zinc/68/04/04/562680404.db2.gz DIVIUSUTSYDWGC-QYAMMSNYSA-N 0 0 542.508 3.814 1 10 KHCFRN CN(C)c1ccc(-c2nc3ncc(Br)c(N4CCN(CC(=O)Nc5cccnc5)CC4)c3[nH]2)cc1 ZINC000049778073 562680833 /nfs/dbraw/zinc/68/08/33/562680833.db2.gz TTWPXJKGYHYGKG-UHFFFAOYSA-N 0 0 535.450 3.609 1 10 KHCFRN CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@H](c2ccc(O)cc2O)NC(=NN2C(=O)C(=Cc3ccco3)SC2=S)N1 ZINC000049780530 562681873 /nfs/dbraw/zinc/68/18/73/562681873.db2.gz MIMZYJIUTJGFBJ-PZDOZLBDSA-N 0 0 592.615 3.918 1 10 KHCFRN CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@@H](c2ccc(O)cc2O)NC(=NN2C(=O)C(=Cc3ccco3)SC2=S)N1 ZINC000049780531 562681848 /nfs/dbraw/zinc/68/18/48/562681848.db2.gz MIMZYJIUTJGFBJ-FNUHDPNESA-N 0 0 592.615 3.918 1 10 KHCFRN COc1ccc(N2CCN(S(=O)(=O)c3c(OC)cc(OC)c4c(=O)c5cc(OC)c(OC)cc5oc43)CC2)cc1 ZINC000049784570 562683655 /nfs/dbraw/zinc/68/36/55/562683655.db2.gz AXLSSWBMEZVZJR-UHFFFAOYSA-N 0 0 570.620 3.500 1 10 KHCFRN CN(C)c1ccc(-c2nc3ncc(Br)c(N4CCN(S(=O)(=O)c5ccccc5)CC4)c3[nH]2)cc1 ZINC000049793467 562684853 /nfs/dbraw/zinc/68/48/53/562684853.db2.gz LLNXIEBQULOTRS-UHFFFAOYSA-N 0 0 541.475 3.964 1 10 KHCFRN Cc1ccc(O[P@@](=O)(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2N=[N+]=[N-])Oc2ccccc2)cn1 ZINC000052565852 562695900 /nfs/dbraw/zinc/69/59/00/562695900.db2.gz ULEAGZAVSGXCLK-CRVDHUMDSA-N 0 0 514.435 3.798 1 10 KHCFRN Cc1ccc(O[P@](=O)(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2N=[N+]=[N-])Oc2ccccc2)cn1 ZINC000052565854 562695878 /nfs/dbraw/zinc/69/58/78/562695878.db2.gz ULEAGZAVSGXCLK-CEXVHCGBSA-N 0 0 514.435 3.798 1 10 KHCFRN Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@@](=O)(Oc3ccccc3)Oc3cccnc3C)O2)c(=O)[nH]c1=O ZINC000052565901 562695925 /nfs/dbraw/zinc/69/59/25/562695925.db2.gz BBDSFJZHHQFFRD-TXCMBLKVSA-N 0 0 514.435 3.798 1 10 KHCFRN Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@](=O)(Oc3ccccc3)Oc3cccnc3C)O2)c(=O)[nH]c1=O ZINC000052565903 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ZINC000082157835 562740991 /nfs/dbraw/zinc/74/09/91/562740991.db2.gz CWOUOCSWWULWTN-UHFFFAOYSA-N 0 0 504.586 3.872 1 10 KHCFRN Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)NCCC[NH+](CCO)CCO)cccc43)cc2)n1 ZINC000082182167 562742178 /nfs/dbraw/zinc/74/21/78/562742178.db2.gz NQXBFZFDTRTQHF-UHFFFAOYSA-N 0 0 643.770 3.746 1 10 KHCFRN COc1cc2c3c(n(CCCNS(=O)(=O)c4ccccc4)c(=O)c2cc1OC)-c1ccccc1C3=O ZINC000084671950 562748667 /nfs/dbraw/zinc/74/86/67/562748667.db2.gz GBEZZQZAEJUDJD-UHFFFAOYSA-N 0 0 504.564 3.599 1 10 KHCFRN O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCNS(=O)(=O)c1ccc(Br)cc1 ZINC000084687536 562748948 /nfs/dbraw/zinc/74/89/48/562748948.db2.gz BZSKBXZDTWAVFR-UHFFFAOYSA-N 0 0 509.381 3.954 1 10 KHCFRN COc1cc([C@@H]2COc3cc4c5c(c3[C@H]2O)CCc2c(OC)cc(O)c(c2-5)CN4)cc(OCCCO)c1O ZINC000085567595 291814938 /nfs/dbraw/zinc/81/49/38/291814938.db2.gz JATMJPGYNKGLJM-JMQGSBJISA-N 0 0 521.566 3.777 1 10 biogenic,in-vitro KHCFRN Nc1cc(C2(C[C@]3(O)[C@H](O)[C@@H](CO)O[C@@H](Oc4cccc5c4C(=O)C4=C(O)CC(C6CCCCC6)C=C4C5=O)[C@@H]3O)CCCC2)ccn1 ZINC000085592423 565146854 /nfs/dbraw/zinc/14/68/54/565146854.db2.gz FIKDBPNMGLMQKL-CKBGTXFHSA-N 0 0 660.764 3.688 1 10 biogenic,in-vitro KHCFRN CC(=O)Oc1cc(CO)c2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C4CCCC4)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(C(N)N)c3)c(O)c1C2=O ZINC000085593346 291803155 /nfs/dbraw/zinc/80/31/55/291803155.db2.gz HMDZCWMZOZWLOS-MJOLEUDNSA-N 0 0 764.828 3.639 1 10 biogenic,in-vitro KHCFRN CC(=O)Oc1cc(CO)c2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C3CCCC3)c(O)c1C2=O ZINC000085593373 291803152 /nfs/dbraw/zinc/80/31/52/291803152.db2.gz GCDGAMCTAYPEGO-AYCXZUPDSA-N 0 0 644.673 3.620 1 10 biogenic,in-vitro KHCFRN CC(=O)Oc1ccc2c(c1C1=Cc3ccccc3CC1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(CO)c3)c(O)c1C2=O ZINC000085593402 291803224 /nfs/dbraw/zinc/80/32/24/291803224.db2.gz IZJZYPDWYUNADN-JQDUQUAQSA-N 0 0 692.717 3.869 1 10 biogenic,in-vitro KHCFRN CC(=O)Oc1ccc2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(CO)c3)c(O)c1C2=O ZINC000085593413 291803233 /nfs/dbraw/zinc/80/32/33/291803233.db2.gz GXYPAXQQTPRKDR-UHNWEWFHSA-N 0 0 666.679 3.553 1 10 biogenic,in-vitro KHCFRN COc1cc(CC[C@@H](O)[C@H](C(=O)CCc2cc(O)c(O)c(OC)c2)[C@]2(c3ccnc(N)c3)CC[C@H](O)[C@@H]2Cc2ccc[nH]2)ccc1O ZINC000085625657 291813696 /nfs/dbraw/zinc/81/36/96/291813696.db2.gz DNCOIVIJZNDOSF-KNHVYNJDSA-N 0 0 644.745 3.975 1 10 biogenic,in-vitro KHCFRN CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4cc(CC=C(C)C)c([O-])c(C[NH+]5CCN(CCC[NH+](C)C)CC5)c4)c(=O)oc3c2C)OC1(C)C ZINC000095539431 562755042 /nfs/dbraw/zinc/75/50/42/562755042.db2.gz LSIHXVFKOUQSCI-DTQKBJJSSA-N 0 0 795.931 3.696 1 10 KHCFRN CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4cc(CC=C(C)C)c(O)c(CN(C)C(=O)CCC[NH+](C)C)c4)c(=O)oc3c2C)OC1(C)C ZINC000095539474 562755050 /nfs/dbraw/zinc/75/50/50/562755050.db2.gz JMQCSPOOUQDYJB-ZNHXKFHXSA-N 0 0 768.861 3.927 1 10 KHCFRN CN(CCCNC1=NC(=O)C(=Cc2ccc(O)cc2)S1)CCCNC1=NC(=O)C(=Cc2ccc(O)cc2)S1 ZINC000095557911 562762258 /nfs/dbraw/zinc/76/22/58/562762258.db2.gz JUSNYFLQXNYGTC-IDUDEYGOSA-N 0 0 551.694 3.630 1 10 KHCFRN O=C1N=C(NCCCc2cn(CCCNC3=NC(=O)C(=Cc4ccc(O)cc4)S3)nn2)SC1=Cc1ccc(O)cc1 ZINC000095560685 562763152 /nfs/dbraw/zinc/76/31/52/562763152.db2.gz PQOSXWDGQKCWOO-MPKYGIEOSA-N 0 0 589.703 3.532 1 10 KHCFRN COc1ccc([C@@H]2SCCC(=O)N2NC(=O)c2cc(Br)c(Br)n2C)c(O)c1 ZINC000095561091 562763249 /nfs/dbraw/zinc/76/32/49/562763249.db2.gz UIBYSIVNIYZIFN-KRWDZBQOSA-N 0 0 519.215 3.573 1 10 KHCFRN COc1ccc([C@H]2SCCC(=O)N2NC(=O)c2cc(Br)c(Br)n2C)c(O)c1 ZINC000095561092 562763267 /nfs/dbraw/zinc/76/32/67/562763267.db2.gz UIBYSIVNIYZIFN-QGZVFWFLSA-N 0 0 519.215 3.573 1 10 KHCFRN CC(C)CNC(=O)[C@@](O)(CN=[N+]=[N-])C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000095561260 562763333 /nfs/dbraw/zinc/76/33/33/562763333.db2.gz KZMPTUHLGLXWJS-HQAVLPSESA-N 0 0 739.919 3.593 1 10 KHCFRN Cc1cc(CN2CCN(c3c4[nH]c(-c5ccc(N6CCOCC6)cc5)nc4ncc3Br)CC2)no1 ZINC000095562933 562763828 /nfs/dbraw/zinc/76/38/28/562763828.db2.gz QMNYBHANABNQLH-UHFFFAOYSA-N 0 0 538.450 3.843 1 10 KHCFRN CC(=O)N1CCN(c2ccc(-c3nc4ncc(Br)c(N5CCN(Cc6cc(C)on6)CC5)c4[nH]3)cc2)CC1 ZINC000095564022 562764131 /nfs/dbraw/zinc/76/41/31/562764131.db2.gz FUFSEIZFPOBWDG-UHFFFAOYSA-N 0 0 579.503 3.675 1 10 KHCFRN C[C@@H]1[C@H](N2C(=O)CS[C@H]2c2cc(I)cc(I)c2O)C(=O)N(c2ccccc2)N1C ZINC000095565952 562764758 /nfs/dbraw/zinc/76/47/58/562764758.db2.gz XWWGXHQJCMDIGQ-MSIBFWPZSA-N 0 0 635.265 3.826 1 10 KHCFRN C[C@@H]1[C@@H](N2C(=O)CS[C@H]2c2cc(I)cc(I)c2O)C(=O)N(c2ccccc2)N1C ZINC000095565954 562764762 /nfs/dbraw/zinc/76/47/62/562764762.db2.gz XWWGXHQJCMDIGQ-JSZUHDFRSA-N 0 0 635.265 3.826 1 10 KHCFRN Cc1c([C@H](N)C(=O)OCCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1 ZINC000095575453 562770336 /nfs/dbraw/zinc/77/03/36/562770336.db2.gz BNUXJVKPXAHDQQ-QHCPKHFHSA-N 0 0 519.551 3.527 1 10 KHCFRN Cc1c([C@@H](N)C(=O)OCCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1 ZINC000095575454 562770314 /nfs/dbraw/zinc/77/03/14/562770314.db2.gz BNUXJVKPXAHDQQ-HSZRJFAPSA-N 0 0 519.551 3.527 1 10 KHCFRN Cc1c([C@H](N)C(=O)OCCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1 ZINC000095577224 562770869 /nfs/dbraw/zinc/77/08/69/562770869.db2.gz YRSFZBIUZKHZSQ-QHCPKHFHSA-N 0 0 519.551 3.527 1 10 KHCFRN Cc1c([C@@H](N)C(=O)OCCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1 ZINC000095577225 562770893 /nfs/dbraw/zinc/77/08/93/562770893.db2.gz YRSFZBIUZKHZSQ-HSZRJFAPSA-N 0 0 519.551 3.527 1 10 KHCFRN O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2cc(Br)ccc2O)CC1 ZINC000095585517 562773631 /nfs/dbraw/zinc/77/36/31/562773631.db2.gz XSFZXSBAWDVWIA-UHFFFAOYSA-N 0 0 504.469 3.522 1 10 KHCFRN COC(=O)CC(=O)Nc1ccc2c3c(n(CCCNC(=O)OC(C)(C)C)c(=O)c2c1)-c1ccccc1C3=O ZINC000095595805 562776818 /nfs/dbraw/zinc/77/68/18/562776818.db2.gz PQGUZVUTXSTTCD-UHFFFAOYSA-N 0 0 519.554 3.629 1 10 KHCFRN Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(Oc3cccnc3C)Oc3cccnc3C)O2)c(=O)[nH]c1=O ZINC000096903777 562798061 /nfs/dbraw/zinc/79/80/61/562798061.db2.gz WLFWTVDSSZBXMU-PWIZWCRZSA-N 0 0 529.450 3.501 1 10 KHCFRN Nc1ccc(CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cc1 ZINC000096910290 562799974 /nfs/dbraw/zinc/79/99/74/562799974.db2.gz WOQBLVJNTIATHT-IZZNHLLZSA-N 0 0 589.545 3.914 1 10 KHCFRN Nc1ccc(CNC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cc1 ZINC000096910291 562799940 /nfs/dbraw/zinc/79/99/40/562799940.db2.gz WOQBLVJNTIATHT-CLJLJLNGSA-N 0 0 589.545 3.914 1 10 KHCFRN Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cc1 ZINC000096910292 562799957 /nfs/dbraw/zinc/79/99/57/562799957.db2.gz WOQBLVJNTIATHT-UIOOFZCWSA-N 0 0 589.545 3.914 1 10 KHCFRN CCCCN[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccc(Cl)cc1 ZINC000096933422 562803597 /nfs/dbraw/zinc/80/35/97/562803597.db2.gz LJRPIZULAPRNED-SHBCETOJSA-N 0 0 516.854 3.889 1 10 KHCFRN CCCCN[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccc(Cl)cc1 ZINC000096933423 562803599 /nfs/dbraw/zinc/80/35/99/562803599.db2.gz LJRPIZULAPRNED-FIVIKXMGSA-N 0 0 516.854 3.889 1 10 KHCFRN COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C=C/c1ccc(O)c(O)c1 ZINC000098082033 562805174 /nfs/dbraw/zinc/80/51/74/562805174.db2.gz VVBSWVPWFBXSMX-YIWZUPOISA-N 0 0 566.614 3.702 1 10 KHCFRN CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)OCc3ccc([N+](=O)[O-])cc3)cc1C2=O ZINC000098082429 562805233 /nfs/dbraw/zinc/80/52/33/562805233.db2.gz RGMYOKFRVFTWOK-UHFFFAOYSA-N 0 0 503.419 3.578 1 10 KHCFRN CCOC(=O)C[C@@H]([C@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC)N(Cc1ccccc1O)C(=O)Nc1cccc(C(C)=O)c1 ZINC000098084067 562805581 /nfs/dbraw/zinc/80/55/81/562805581.db2.gz RCNBPIYQBKRXDJ-YPRXRRBRSA-N 0 0 556.612 3.842 1 10 KHCFRN CCOC(=O)C[C@H]([C@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC)N(Cc1ccccc1O)C(=O)Nc1cccc(C(C)=O)c1 ZINC000098084068 562805610 /nfs/dbraw/zinc/80/56/10/562805610.db2.gz RCNBPIYQBKRXDJ-JEUYTTLUSA-N 0 0 556.612 3.842 1 10 KHCFRN CCOC(=O)C[C@@H]([C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC)N(Cc1ccccc1O)C(=O)Nc1cccc(C(C)=O)c1 ZINC000098084069 562805615 /nfs/dbraw/zinc/80/56/15/562805615.db2.gz RCNBPIYQBKRXDJ-UAEBTNLVSA-N 0 0 556.612 3.842 1 10 KHCFRN CCOC(=O)C[C@H]([C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC)N(Cc1ccccc1O)C(=O)Nc1cccc(C(C)=O)c1 ZINC000098084070 562805588 /nfs/dbraw/zinc/80/55/88/562805588.db2.gz RCNBPIYQBKRXDJ-LFOFZZIDSA-N 0 0 556.612 3.842 1 10 KHCFRN COc1ccc(N2CCN(C(=O)CSc3nc4n[nH]cc4c(=O)n3-c3ccc(Br)cc3)CC2)cc1 ZINC000101489645 562810995 /nfs/dbraw/zinc/81/09/95/562810995.db2.gz LKIKHLNFNOPWBC-UHFFFAOYSA-N 0 0 555.458 3.685 1 10 KHCFRN O=C1NC(=S)NC(=O)C1=Cc1cn(-c2ccccc2)nc1-c1cc2cc(Cl)c(Cl)cc2oc1=O ZINC000103186051 562815427 /nfs/dbraw/zinc/81/54/27/562815427.db2.gz JEPNQDQPHCWEOD-UHFFFAOYSA-N 0 0 511.346 3.867 1 10 KHCFRN CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)n2c(=O)/c(=C/c3ccc(N(C)C)cc3)sc2=N1 ZINC000103187766 562815500 /nfs/dbraw/zinc/81/55/00/562815500.db2.gz HLXFNTYGXBVCPQ-FCYPAOMHSA-N 0 0 539.617 3.848 1 10 KHCFRN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)n2c(=O)/c(=C/c3ccc(N(C)C)cc3)sc2=N1 ZINC000103187767 562815524 /nfs/dbraw/zinc/81/55/24/562815524.db2.gz HLXFNTYGXBVCPQ-KDSDTBODSA-N 0 0 539.617 3.848 1 10 KHCFRN COC(=O)c1ccc2c(c1)c(C=C1C(=O)N(C)C(=O)N(C)C1=O)cn2Cc1ccc(S(=O)(=O)c2ccccc2)cc1 ZINC000103233289 562818455 /nfs/dbraw/zinc/81/84/55/562818455.db2.gz YSPWPMGPIPQNHF-UHFFFAOYSA-N 0 0 571.611 3.743 1 10 KHCFRN CCOC(=O)c1cc2cc(OC)c(=O)c(Cn3ccnc3)c-2[nH]c1C[S@](=O)c1ccc(F)c(F)c1 ZINC000103268080 562822618 /nfs/dbraw/zinc/82/26/18/562822618.db2.gz BBDPCJPMLXRWAR-PGUFJCEWSA-N 0 0 501.511 3.957 1 10 KHCFRN CCOC(=O)c1cc2cc(OC)c(=O)c(Cn3ccnc3)c-2[nH]c1C[S@@](=O)c1ccc(F)c(F)c1 ZINC000103268082 562822620 /nfs/dbraw/zinc/82/26/20/562822620.db2.gz BBDPCJPMLXRWAR-DHUJRADRSA-N 0 0 501.511 3.957 1 10 KHCFRN CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H]1CC(=O)N(c2ccc(C)c(Cl)c2)C(=O)N1Cc1ccccc1O ZINC000103292252 562824259 /nfs/dbraw/zinc/82/42/59/562824259.db2.gz KILHXADCRMKIPO-GPDNFFQDSA-N 0 0 516.978 3.973 1 10 KHCFRN CCOC(=O)C[C@@H]([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC)N(Cc1ccccc1O)C(=O)Nc1cccc(C(C)=O)c1 ZINC000103292326 562824261 /nfs/dbraw/zinc/82/42/61/562824261.db2.gz RCNBPIYQBKRXDJ-ITAPOITPSA-N 0 0 556.612 3.842 1 10 KHCFRN CCOC(=O)C[C@H]([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC)N(Cc1ccccc1O)C(=O)Nc1cccc(C(C)=O)c1 ZINC000103292328 562824274 /nfs/dbraw/zinc/82/42/74/562824274.db2.gz RCNBPIYQBKRXDJ-BYBMWWPSSA-N 0 0 556.612 3.842 1 10 KHCFRN CO[C@H]1[C@@H]([C@H](CC(N)=O)N(Cc2ccccc2O)C(=O)Nc2ccc(C)c(Cl)c2)O[C@@H]2OC(C)(C)O[C@@H]21 ZINC000103296703 562824611 /nfs/dbraw/zinc/82/46/11/562824611.db2.gz GXXAFVNTUOARBJ-GPDNFFQDSA-N 0 0 534.009 3.524 1 10 KHCFRN C/C=C1\CN2[C@@H]3C[C@H]1[C@@](COC(=O)c1cc(OC)c(OC)c(OC)c1)(C(=O)OC)[C@@]14C[C@@H]2O[C@@]31N(C)c1cc(OC)c(OC)cc14 ZINC000103552652 291799055 /nfs/dbraw/zinc/79/90/55/291799055.db2.gz XMPQOOTZKXFCNH-CSJDDYPUSA-N 0 0 636.698 3.540 1 10 biogenic,in-vitro KHCFRN C[C@@H]1CN(c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3cc[n+]([O-])cc3)cc2)C[C@H](C)O1 ZINC000113625165 562826647 /nfs/dbraw/zinc/82/66/47/562826647.db2.gz ZSDNOIYOFIDITJ-CALCHBBNSA-N 0 0 501.992 3.619 1 10 KHCFRN C[C@@H]1CN(c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3cc[n+]([O-])cc3)cc2F)C[C@H](C)O1 ZINC000113625835 562826657 /nfs/dbraw/zinc/82/66/57/562826657.db2.gz DIJHIJMLWZYVAL-IYBDPMFKSA-N 0 0 519.982 3.758 1 10 KHCFRN Cc1cn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](N=[N+]=[N-])[C@H]2O)c(=O)[nH]c1=O ZINC000144795498 562836672 /nfs/dbraw/zinc/83/66/72/562836672.db2.gz TWNMXQWDAYXXFF-DLGLWYJGSA-N 0 0 525.565 3.791 1 10 KHCFRN Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)c[n+]1[O-] ZINC000166290063 562850381 /nfs/dbraw/zinc/85/03/81/562850381.db2.gz VFMJIJSFZSUUSI-HDICACEKSA-N 0 0 516.019 3.927 1 10 KHCFRN C[C@@H]1[C@@H](N2C(=O)CS[C@@H]2c2cc(I)cc(I)c2O)C(=O)N(c2ccccc2)N1C ZINC000169293120 562852059 /nfs/dbraw/zinc/85/20/59/562852059.db2.gz XWWGXHQJCMDIGQ-CZYCVGMRSA-N 0 0 635.265 3.826 1 10 KHCFRN C[C@@H]1[C@H](N2C(=O)CS[C@@H]2c2cc(I)cc(I)c2O)C(=O)N(c2ccccc2)N1C ZINC000169293122 562852066 /nfs/dbraw/zinc/85/20/66/562852066.db2.gz XWWGXHQJCMDIGQ-CGQHOMIXSA-N 0 0 635.265 3.826 1 10 KHCFRN O=C(NCC1CC[NH+](Cc2ccccc2)CC1)c1c([O-])c2cc(O)c(O)cc2n(Cc2ccccc2)c1=O ZINC000169312699 562855422 /nfs/dbraw/zinc/85/54/22/562855422.db2.gz NQDFRQJTOUVGEA-UHFFFAOYSA-N 0 0 513.594 3.809 1 10 KHCFRN O=C(NCC1CC[NH+](Cc2ccccc2)CC1)c1c([O-])c2ccccc2n(Cc2cc(O)c(O)c(O)c2)c1=O ZINC000169312985 562855539 /nfs/dbraw/zinc/85/55/39/562855539.db2.gz XVKJCTWYDZVTND-UHFFFAOYSA-N 0 0 529.593 3.514 1 10 KHCFRN CC(C)Oc1ccc(N2CCN(Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC2)cc1NC(=O)c1cnccn1 ZINC000169334433 562859491 /nfs/dbraw/zinc/85/94/91/562859491.db2.gz FRVHVGYVXORZDP-UHFFFAOYSA-N 0 0 521.534 3.655 1 10 KHCFRN CCCc1cnc(N2CCC([C@@H]3Cc4cc(N5CCN(S(=O)(=O)CCC)CC5)ccc4O3)CC2)nc1 ZINC000169337178 562859948 /nfs/dbraw/zinc/85/99/48/562859948.db2.gz ZOWRPEAJYNOQHD-SANMLTNESA-N 0 0 513.708 3.511 1 10 KHCFRN CCCc1cnc(N2CCC([C@H]3Cc4cc(N5CCN(S(=O)(=O)CCC)CC5)ccc4O3)CC2)nc1 ZINC000169337179 562859938 /nfs/dbraw/zinc/85/99/38/562859938.db2.gz ZOWRPEAJYNOQHD-AREMUKBSSA-N 0 0 513.708 3.511 1 10 KHCFRN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](C)(C(C)=O)C[C@]3(C)O[C@@H]1C[C@H](NC(=O)OCCS(=O)(=O)c2ccccc2)[C@@H](O)[C@@H](C)O1 ZINC000169365805 562864458 /nfs/dbraw/zinc/86/44/58/562864458.db2.gz ZZEGQDPVUUXJAM-YDNUJXJBSA-N 0 0 751.807 3.720 1 10 KHCFRN Nc1ccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)cc1 ZINC000169698308 562867112 /nfs/dbraw/zinc/86/71/12/562867112.db2.gz IVUORSBZZWOWDW-UHFFFAOYSA-N 0 0 501.616 3.838 1 10 KHCFRN Cn1cc(-c2cnc3[nH]cc(-c4cc(N(CCN5CCOCC5)c5cccc(F)c5)nc(N)n4)c3c2)cn1 ZINC000169700769 562867734 /nfs/dbraw/zinc/86/77/34/562867734.db2.gz OKDIHHJYDMOVNN-UHFFFAOYSA-N 0 0 513.581 3.612 1 10 KHCFRN COc1ccc(N2CCN(CC(=O)N3CCN(c4nnc(-c5ccccc5)c(-c5ccccc5)n4)CC3)CC2)cc1 ZINC000200021313 562873293 /nfs/dbraw/zinc/87/32/93/562873293.db2.gz VPGTZPMVDPYMFG-UHFFFAOYSA-N 0 0 549.679 3.685 1 10 KHCFRN COc1ccc(-c2nnc(N3CCN(C(=O)CN4CCN(c5ccc(OC)cc5)CC4)CC3)nc2-c2ccc(OC)cc2)cc1 ZINC000200026718 562873277 /nfs/dbraw/zinc/87/32/77/562873277.db2.gz AVFSPFLOCZOTLX-UHFFFAOYSA-N 0 0 609.731 3.702 1 10 KHCFRN CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3ccc(OC(F)F)cc3)c(F)c2)CC1 ZINC000224294095 562880427 /nfs/dbraw/zinc/88/04/27/562880427.db2.gz UURJKFZFFJCXFS-UHFFFAOYSA-N 0 0 511.566 3.839 1 10 KHCFRN C/C=C1/C[N@+]2([O-])[C@@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)c1ccc(OC)c(OC)c1)C(=O)OC ZINC000261083106 717178321 /nfs/dbraw/zinc/17/83/21/717178321.db2.gz CAQVRIQAFXXBGM-BNNNMLHTSA-N 0 0 592.645 3.536 1 10 KHCFRN C/C=C1/C[N@@+]2([O-])[C@@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)c1ccc(OC)c(OC)c1)C(=O)OC ZINC000261083107 717178519 /nfs/dbraw/zinc/17/85/19/717178519.db2.gz CAQVRIQAFXXBGM-SXUGWKEJSA-N 0 0 592.645 3.536 1 10 KHCFRN C/C=C1/C[N@@+]2([O-])[C@@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)OC ZINC000261131172 717179223 /nfs/dbraw/zinc/17/92/23/717179223.db2.gz LELCCVFXAKTLGY-ARYPRWPASA-N 0 0 622.671 3.544 1 10 KHCFRN C/C=C1/C[N@+]2([O-])[C@@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)OC ZINC000261131173 717179000 /nfs/dbraw/zinc/17/90/00/717179000.db2.gz LELCCVFXAKTLGY-ITXRVINJSA-N 0 0 622.671 3.544 1 10 KHCFRN CC(C)(C)n1nnnc1[C@H](c1ccc(F)cc1)N1CCN(C2=NC(=O)/C(=C/c3ccccc3)S2)CC1 ZINC000299827458 562884131 /nfs/dbraw/zinc/88/41/31/562884131.db2.gz FUJCELBIEAEQDL-FQEQIMQSSA-N 0 0 505.623 3.945 1 10 KHCFRN CC(C)(C)n1nnnc1[C@@H](c1ccc(F)cc1)N1CCN(C2=NC(=O)/C(=C/c3ccccc3)S2)CC1 ZINC000299827460 562884133 /nfs/dbraw/zinc/88/41/33/562884133.db2.gz FUJCELBIEAEQDL-LFPSXHGSSA-N 0 0 505.623 3.945 1 10 KHCFRN COc1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCN(C3=NC(=O)/C(=C/c4ccccc4)S3)CC2)cc1OC ZINC000299831220 562885505 /nfs/dbraw/zinc/88/55/05/562885505.db2.gz NWADSVSSDKQBNH-PSJJOBAMSA-N 0 0 547.685 3.823 1 10 KHCFRN COc1ccc([C@H](c2nnnn2C(C)(C)C)N2CCN(C3=NC(=O)/C(=C/c4ccccc4)S3)CC2)cc1OC ZINC000299831224 562885493 /nfs/dbraw/zinc/88/54/93/562885493.db2.gz NWADSVSSDKQBNH-YLXJWSIRSA-N 0 0 547.685 3.823 1 10 KHCFRN O=C1N=C(N2CCN([C@H](c3nnnn3C3CCCCC3)c3cccnc3)CC2)S/C1=C\c1ccccc1 ZINC000299831317 562885542 /nfs/dbraw/zinc/88/55/42/562885542.db2.gz OBHVPDPTFOARGK-CVMULMBHSA-N 0 0 514.659 3.951 1 10 KHCFRN O=C1N=C(N2CCN([C@@H](c3nnnn3C3CCCCC3)c3cccnc3)CC2)S/C1=C\c1ccccc1 ZINC000299831320 562885534 /nfs/dbraw/zinc/88/55/34/562885534.db2.gz OBHVPDPTFOARGK-UDJLBMROSA-N 0 0 514.659 3.951 1 10 KHCFRN CC(C)(C)n1nnnc1[C@@H](c1ccccc1F)N1CCN(C2=NC(=O)/C(=C/c3ccccc3)S2)CC1 ZINC000299832552 562885889 /nfs/dbraw/zinc/88/58/89/562885889.db2.gz PRGKSSNTCKKZNF-LFPSXHGSSA-N 0 0 505.623 3.945 1 10 KHCFRN CC(C)[NH+](CCN1CCN(c2nc3cc(O)c4c(c3s2)C(=O)c2cccc(O)c2C4=O)CC1)C(C)C ZINC000299833499 562886158 /nfs/dbraw/zinc/88/61/58/562886158.db2.gz OZCJTXWZYNWSMV-UHFFFAOYSA-N 0 0 508.644 3.724 1 10 KHCFRN COc1cc([C@H](c2nnnn2C(C)(C)C)N2CCN(C3=NC(=O)/C(=C/c4ccccc4)S3)CC2)cc(OC)c1OC ZINC000299834598 562886484 /nfs/dbraw/zinc/88/64/84/562886484.db2.gz UQVWLYABIGULCT-HDMRQQGGSA-N 0 0 577.711 3.831 1 10 KHCFRN COc1cc([C@@H](c2nnnn2C(C)(C)C)N2CCN(C3=NC(=O)/C(=C/c4ccccc4)S3)CC2)cc(OC)c1OC ZINC000299834600 562886477 /nfs/dbraw/zinc/88/64/77/562886477.db2.gz UQVWLYABIGULCT-ZBDCHNAPSA-N 0 0 577.711 3.831 1 10 KHCFRN O=C1N=C(N2CCN([C@H](c3nnnn3C3CCCCC3)c3ccncc3)CC2)S/C1=C\c1ccccc1 ZINC000299834875 562886611 /nfs/dbraw/zinc/88/66/11/562886611.db2.gz VUCLRQKUFBRTHJ-GUHCFGCBSA-N 0 0 514.659 3.951 1 10 KHCFRN O=C1N=C(N2CCN([C@@H](c3nnnn3C3CCCCC3)c3ccncc3)CC2)S/C1=C\c1ccccc1 ZINC000299834878 562886588 /nfs/dbraw/zinc/88/65/88/562886588.db2.gz VUCLRQKUFBRTHJ-MPMADDBASA-N 0 0 514.659 3.951 1 10 KHCFRN Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@](=O)(OCCS(=O)(=O)c3ccccc3)Oc3ccccc3)O2)c(=O)[nH]c1=O ZINC000299835779 562886976 /nfs/dbraw/zinc/88/69/76/562886976.db2.gz LQFJARPRMDQCLT-VGPIPCKGSA-N 0 0 591.539 3.918 1 10 KHCFRN Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@@](=O)(OCCS(=O)(=O)c3ccccc3)Oc3ccccc3)O2)c(=O)[nH]c1=O ZINC000299835780 562886956 /nfs/dbraw/zinc/88/69/56/562886956.db2.gz LQFJARPRMDQCLT-YQDQYNRRSA-N 0 0 591.539 3.918 1 10 KHCFRN O=C1NC2(c3ccccc3-c3ccccc32)C(=O)N1S(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000299851706 562890794 /nfs/dbraw/zinc/89/07/94/562890794.db2.gz IVVSZISTSPYROV-UHFFFAOYSA-N 0 0 520.522 3.627 1 10 KHCFRN O=C1NC(=O)C2(c3ccccc3-c3ccccc32)N1S(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000299852748 562890974 /nfs/dbraw/zinc/89/09/74/562890974.db2.gz WZALTAUXOYNIPC-UHFFFAOYSA-N 0 0 520.522 3.627 1 10 KHCFRN CCO[N-][N+](=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 ZINC000377812487 562896043 /nfs/dbraw/zinc/89/60/43/562896043.db2.gz DFCKUSPDYTUYOX-OZXSUGGESA-N 0 0 578.477 3.809 1 10 KHCFRN CN(C)C(=O)Cc1nn(-c2ccc(OCCOCCF)cc2)c(=O)c2c1c1ccc(Cl)cc1n2C ZINC000473114404 562898959 /nfs/dbraw/zinc/89/89/59/562898959.db2.gz NNDQCNBYZVTUEX-UHFFFAOYSA-N 0 0 500.958 3.526 1 10 KHCFRN CN(C)C(=O)Cc1nn(-c2ccccc2)c(=O)c2c1c1ccc(Cl)cc1n2CCOCCOCCF ZINC000473114590 562898945 /nfs/dbraw/zinc/89/89/45/562898945.db2.gz NWYFAJJDTPQLSZ-UHFFFAOYSA-N 0 0 514.985 3.627 1 10 KHCFRN CN(C)C(=O)Cc1nn(-c2ccc(OCCOCCOCCF)cc2)c(=O)c2c1c1ccc(Cl)cc1n2C ZINC000473114651 562898957 /nfs/dbraw/zinc/89/89/57/562898957.db2.gz ODTOJSICCXJPCD-UHFFFAOYSA-N 0 0 545.011 3.543 1 10 KHCFRN CC1=C(C(N)=O)[C@H](c2ccc(N(C)C)cc2)N2NC(SCc3ccc(OC(F)(F)F)cc3)=NC2=N1 ZINC000473136950 562901126 /nfs/dbraw/zinc/90/11/26/562901126.db2.gz VQPRNZDRJNXMDW-IBGZPJMESA-N 0 0 504.538 3.931 1 10 KHCFRN CC1=C(C(N)=O)[C@@H](c2ccc(N(C)C)cc2)N2NC(SCc3ccc(OC(F)(F)F)cc3)=NC2=N1 ZINC000473136951 562901145 /nfs/dbraw/zinc/90/11/45/562901145.db2.gz VQPRNZDRJNXMDW-LJQANCHMSA-N 0 0 504.538 3.931 1 10 KHCFRN C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(N2CCC3(CC2)C(=O)N(C)C(=O)N3C)cc1F ZINC000473153472 562902006 /nfs/dbraw/zinc/90/20/06/562902006.db2.gz BOSLWBPYCXECKC-YADARESESA-N 0 0 528.650 3.744 1 10 KHCFRN O=C1c2ccccc2-c2c1c1ccc(I)cc1c(=O)n2CCCN1CCOCC1 ZINC000473170730 562903176 /nfs/dbraw/zinc/90/31/76/562903176.db2.gz RCEKEYLNSYDURB-UHFFFAOYSA-N 0 0 500.336 3.540 1 10 KHCFRN Cc1cc2c3c(ccc(=O)n3[C@](O)(c3c(O)ccc4c(=O)c5c(O)cc6c(c5n(C)c43)C=CC(C)(C)O6)C2=O)c1 ZINC000653700767 562907358 /nfs/dbraw/zinc/90/73/58/562907358.db2.gz CFFHHTXFJWCHGE-HKBQPEDESA-N 0 0 536.540 3.800 1 10 KHCFRN Cc1cc2c3c(ccc(=O)n3[C@@](O)(c3c(O)ccc4c(=O)c5c(O)cc6c(c5n(C)c43)C=CC(C)(C)O6)C2=O)c1 ZINC000653700768 562907366 /nfs/dbraw/zinc/90/73/66/562907366.db2.gz CFFHHTXFJWCHGE-WJOKGBTCSA-N 0 0 536.540 3.800 1 10 KHCFRN CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)OCc1ccccc1)C(C)C)[C@@H](O)CC(=O)NCCc1ccccc1 ZINC000653718364 562908642 /nfs/dbraw/zinc/90/86/42/562908642.db2.gz RHMBWRABSDENBL-TUCRWICHSA-N 0 0 673.855 3.888 1 10 KHCFRN C[C@]1(COc2ccc(N3CCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1 ZINC000653787750 562912476 /nfs/dbraw/zinc/91/24/76/562912476.db2.gz QRQUSPAIUYXUFA-HSZRJFAPSA-N 0 0 567.546 3.551 1 10 KHCFRN NS(=O)(=O)c1ccc(-c2nc(SCCCOC(=O)/C=C/c3ccc(O)c(O)c3)nn2-c2ccccc2)cc1 ZINC000653798219 562913227 /nfs/dbraw/zinc/91/32/27/562913227.db2.gz CQDKYCVCYZWZRH-RIYZIHGNSA-N 0 0 552.634 3.732 1 10 KHCFRN COCCOc1ccc(N2CCN(C(=O)c3cnc4c(cccc4CNC(=O)c4nc(N)nc5c(F)cccc45)c3)CC2)cc1 ZINC000653813212 562913967 /nfs/dbraw/zinc/91/39/67/562913967.db2.gz XPGISRLOZOMIJJ-UHFFFAOYSA-N 0 0 609.662 3.817 1 10 KHCFRN CN1c2ccccc2C(=O)N2CCc3c4ccccc4n(CCCOC(=O)CCC(=O)OCCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)c3[C@@H]12 ZINC000653817007 562914003 /nfs/dbraw/zinc/91/40/03/562914003.db2.gz RZIGFKXKJWMJNZ-UMSFTDKQSA-N 0 0 729.768 3.578 1 10 KHCFRN CN1c2ccccc2C(=O)N2CCc3c4ccccc4n(CCCOC(=O)CCC(=O)OCCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)c3[C@H]12 ZINC000653817008 562914000 /nfs/dbraw/zinc/91/40/00/562914000.db2.gz RZIGFKXKJWMJNZ-UUWRZZSWSA-N 0 0 729.768 3.578 1 10 KHCFRN COc1ccc2c(c1)C(=O)c1c-2n(-c2ccc(OCCN3CCOCC3)cc2)c(=O)c2cc(OC)ccc12 ZINC000653823866 562914327 /nfs/dbraw/zinc/91/43/27/562914327.db2.gz VNRSMMLCTRLZMF-UHFFFAOYSA-N 0 0 512.562 3.930 1 10 KHCFRN CC[C@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5COC(C)(C)O5)cc4)CC3)cc2)c1=O ZINC000653833240 562914616 /nfs/dbraw/zinc/91/46/16/562914616.db2.gz PPAWWZRRZILRLB-HFZDXXHNSA-N 0 0 507.635 3.862 1 10 KHCFRN CC[C@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5COC(C)(C)O5)cc4)CC3)cc2)c1=O ZINC000653833241 562914608 /nfs/dbraw/zinc/91/46/08/562914608.db2.gz PPAWWZRRZILRLB-LVXARBLLSA-N 0 0 507.635 3.862 1 10 KHCFRN CC[C@@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5COC(C)(C)O5)cc4)CC3)cc2)c1=O ZINC000653833242 562914626 /nfs/dbraw/zinc/91/46/26/562914626.db2.gz PPAWWZRRZILRLB-QFQXNSOFSA-N 0 0 507.635 3.862 1 10 KHCFRN CC[C@@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5COC(C)(C)O5)cc4)CC3)cc2)c1=O ZINC000653833243 562914603 /nfs/dbraw/zinc/91/46/03/562914603.db2.gz PPAWWZRRZILRLB-RLWLMLJZSA-N 0 0 507.635 3.862 1 10 KHCFRN CN1c2ccccc2C(=O)N2CCc3c4ccccc4n(CCCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)c3[C@H]12 ZINC000653838683 562914822 /nfs/dbraw/zinc/91/48/22/562914822.db2.gz AHLMPPJRUFKFTP-MUUNZHRXSA-N 0 0 585.642 3.712 1 10 KHCFRN CN1c2ccccc2C(=O)N2CCc3c4ccccc4n(CCCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)c3[C@@H]12 ZINC000653838686 562914840 /nfs/dbraw/zinc/91/48/40/562914840.db2.gz AHLMPPJRUFKFTP-NDEPHWFRSA-N 0 0 585.642 3.712 1 10 KHCFRN CN(C)c1ccc(/C=C/c2ccc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCN5CCOCC5)n(C)c4)n(C)c3)cn2)cc1 ZINC000653842146 562914950 /nfs/dbraw/zinc/91/49/50/562914950.db2.gz RQNDAOUESFJLAH-WEVVVXLNSA-N 0 0 624.746 3.562 1 10 KHCFRN Cc1cn([C@H]2C[C@H](n3cc(COC(=O)[C@H](Cc4c[nH]c5ccccc45)n4c5c(c6ccccc6c4=O)C(=O)c4ccccc4-5)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O ZINC000653870676 562916364 /nfs/dbraw/zinc/91/63/64/562916364.db2.gz DRTUGXHOEJPHKN-UYEZAFAQSA-N 0 0 739.745 3.905 1 10 KHCFRN O=C(OCc1cn(C[C@H](O)Cn2c3c(c4ccccc4c2=O)C(=O)c2ccccc2-3)nn1)c1ccc(Br)cc1 ZINC000653882118 562916784 /nfs/dbraw/zinc/91/67/84/562916784.db2.gz FVXIXXHUBFMZFA-FQEVSTJZSA-N 0 0 585.414 3.985 1 10 KHCFRN O=C(OCc1cn(C[C@@H](O)Cn2c3c(c4ccccc4c2=O)C(=O)c2ccccc2-3)nn1)c1ccc(Br)cc1 ZINC000653882119 562916746 /nfs/dbraw/zinc/91/67/46/562916746.db2.gz FVXIXXHUBFMZFA-HXUWFJFHSA-N 0 0 585.414 3.985 1 10 KHCFRN COc1cc2c(cc1OC(=O)c1ccccc1)c1c(n(CCCN3CCOCC3)c2=O)-c2cc3c(cc2C1=O)OCO3 ZINC000653882304 562916811 /nfs/dbraw/zinc/91/68/11/562916811.db2.gz KCWYIKUKMWKZJU-UHFFFAOYSA-N 0 0 568.582 3.892 1 10 KHCFRN Nc1ccc(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)s2)cc1 ZINC000653884769 562916958 /nfs/dbraw/zinc/91/69/58/562916958.db2.gz PYCLRWJQTHNRKR-UHFFFAOYSA-N 0 0 507.645 3.900 1 10 KHCFRN O=C(OCc1cn(C[C@H](O)Cn2c3c(c4ccccc4c2=O)C(=O)c2ccccc2-3)nn1)c1ccc(Cl)cc1 ZINC000653891157 562917202 /nfs/dbraw/zinc/91/72/02/562917202.db2.gz NQLXKQSTHREEFF-FQEVSTJZSA-N 0 0 540.963 3.876 1 10 KHCFRN O=C(OCc1cn(C[C@@H](O)Cn2c3c(c4ccccc4c2=O)C(=O)c2ccccc2-3)nn1)c1ccc(Cl)cc1 ZINC000653891158 562917206 /nfs/dbraw/zinc/91/72/06/562917206.db2.gz NQLXKQSTHREEFF-HXUWFJFHSA-N 0 0 540.963 3.876 1 10 KHCFRN O=C(NCc1cn(C[C@H](O)Cn2c3c(c4ccccc4c2=O)C(=O)c2ccccc2-3)nn1)c1ccc(Br)cc1 ZINC000653891169 562917217 /nfs/dbraw/zinc/91/72/17/562917217.db2.gz QKBGRLXRMOBKCL-FQEVSTJZSA-N 0 0 584.430 3.558 1 10 KHCFRN O=C(NCc1cn(C[C@@H](O)Cn2c3c(c4ccccc4c2=O)C(=O)c2ccccc2-3)nn1)c1ccc(Br)cc1 ZINC000653891170 562917220 /nfs/dbraw/zinc/91/72/20/562917220.db2.gz QKBGRLXRMOBKCL-HXUWFJFHSA-N 0 0 584.430 3.558 1 10 KHCFRN COc1cc2c3c(n(CCCN4CCOCC4)c(=O)c2cc1OC(=O)c1ccccc1)-c1cc2c(cc1C3=O)OCO2 ZINC000653907572 562917622 /nfs/dbraw/zinc/91/76/22/562917622.db2.gz DSCSEBVTTWCXFF-UHFFFAOYSA-N 0 0 568.582 3.892 1 10 KHCFRN Cc1cc(C)cc(C(=O)N[C@@H](CC(N)=O)c2ccc(N3CCN(c4ccccc4)CC3)c([N+](=O)[O-])c2)c1 ZINC000015936264 561753298 /nfs/dbraw/zinc/75/32/98/561753298.db2.gz RLZWVEWSOHAVNE-DEOSSOPVSA-N 0 0 501.587 3.885 3 10 KHCFRN Cc1cc(C)cc(C(=O)N[C@H](CC(N)=O)c2ccc(N3CCN(c4ccccc4)CC3)c([N+](=O)[O-])c2)c1 ZINC000015936265 561753321 /nfs/dbraw/zinc/75/33/21/561753321.db2.gz RLZWVEWSOHAVNE-XMMPIXPASA-N 0 0 501.587 3.885 3 10 KHCFRN NC(=O)C[C@@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000017577135 561756437 /nfs/dbraw/zinc/75/64/37/561756437.db2.gz XVCRNYSDLNJFGW-HSZRJFAPSA-N 0 0 566.456 3.959 3 10 KHCFRN NC(=O)C[C@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000017577139 561756570 /nfs/dbraw/zinc/75/65/70/561756570.db2.gz XVCRNYSDLNJFGW-QHCPKHFHSA-N 0 0 566.456 3.959 3 10 KHCFRN NC(=O)C[C@H](NC(=O)Cc1cccc2ccccc21)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1 ZINC000038146273 562065186 /nfs/dbraw/zinc/06/51/86/562065186.db2.gz BGGBJQXTWQAOKI-VWLOTQADSA-N 0 0 538.608 3.745 3 10 KHCFRN NC(=O)C[C@@H](NC(=O)Cc1cccc2ccccc21)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1 ZINC000038146274 562065181 /nfs/dbraw/zinc/06/51/81/562065181.db2.gz BGGBJQXTWQAOKI-RUZDIDTESA-N 0 0 538.608 3.745 3 10 KHCFRN C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)OCCCC[C@H](C)Oc2ccc(N(C)C)cc2C1=O ZINC000072137521 562728289 /nfs/dbraw/zinc/72/82/89/562728289.db2.gz ANVCKVJMNHXGBG-FYBXHKAZSA-N 0 0 581.801 3.930 3 10 KHCFRN C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)OCCCC[C@@H](C)Oc2ccc(N(C)C)cc2C1=O ZINC000095568103 562766315 /nfs/dbraw/zinc/76/63/15/562766315.db2.gz GPFIDTWNGXWRJK-SEAFADMZSA-N 0 0 575.772 3.869 3 10 KHCFRN COc1ccc(S(=O)(=O)N(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(N(C)C)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1 ZINC000095568872 562766946 /nfs/dbraw/zinc/76/69/46/562766946.db2.gz OKIGVZMNGZVCJM-QXFFIUSXSA-N 0 0 605.798 3.877 3 10 KHCFRN CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(N(C)C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095569172 562767231 /nfs/dbraw/zinc/76/72/31/562767231.db2.gz KNZOATPLJIEOET-AVJFOWIRSA-N 0 0 520.715 3.598 3 10 KHCFRN C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccncc2)OCCCC[C@@H](C)Oc2ccc(N(C)C)cc2C1=O ZINC000095570656 562768363 /nfs/dbraw/zinc/76/83/63/562768363.db2.gz BRKIAEBRDYHMFE-FPZRTEDSSA-N 0 0 540.705 3.715 3 10 KHCFRN