smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1/C(=C/c2ccc(Cl)cc2)CCC/C1=C/c1ccc(O)c(C[NH+]2CCCCC2)c1 ZINC000001650740 557278860 /nfs/dbraw/zinc/27/88/60/557278860.db2.gz VGGDXIXJVYYRAS-BQKNYZPGSA-N 1 0 421.968 6.252 40 30 HKEBRO Cc1ccc(/C=C2\CCC/C(=C/c3ccc(O)c(C[NH+]4CCCCC4)c3)C2=O)cc1 ZINC000001650742 557278916 /nfs/dbraw/zinc/27/89/16/557278916.db2.gz OLMOKVKLMNWDCR-ZNLNQYBNSA-N 1 0 401.550 5.907 40 30 HKEBRO CCCCCCCCCCC[C@@H]1NC(=[NH2+])NC(=N)N1c1cccc(Br)c1 ZINC000001680768 534983823 /nfs/dbraw/zinc/98/38/23/534983823.db2.gz FPOQVODWSVXDGO-GOSISDBHSA-N 1 0 422.415 5.146 40 30 HKEBRO C/C(=C\[N@H+]1CCCC[C@H]1C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000001681144 557280361 /nfs/dbraw/zinc/28/03/61/557280361.db2.gz MQHJWPXWEQBQHC-BPHJTUDHSA-N 1 0 409.658 6.913 40 30 HKEBRO COc1ccc(/C=N\n2c3ccccc3c3ccccc32)cc1OCCC[NH+](C)C ZINC000001729965 557283276 /nfs/dbraw/zinc/28/32/76/557283276.db2.gz MPFZVOWPLIMYMW-ITYLOYPMSA-N 1 0 401.510 5.016 40 30 HKEBRO COc1ccc(/C=N/n2c3ccccc3c3ccccc32)cc1OCCC[NH+](C)C ZINC000001729966 557283283 /nfs/dbraw/zinc/28/32/83/557283283.db2.gz MPFZVOWPLIMYMW-NLRVBDNBSA-N 1 0 401.510 5.016 40 30 HKEBRO C[N+](C)(CC(=O)Nc1ccc(Cl)c(Cl)c1)Cc1ccc(Cl)c(Cl)c1 ZINC000001761747 557285302 /nfs/dbraw/zinc/28/53/02/557285302.db2.gz UQUQQBACJJPKGC-UHFFFAOYSA-O 1 0 407.148 5.515 40 30 HKEBRO CCC[N+]1(CC#CCC2(O)c3ccccc3-c3ccccc32)CC[C@@H](c2ccccc2)C1 ZINC000001771468 560558426 /nfs/dbraw/zinc/55/84/26/560558426.db2.gz BKGGQMPUGWXBMN-KZQYXEPFSA-N 1 0 422.592 5.711 40 30 HKEBRO CCC[N+]1(CC#CCC2(O)c3ccccc3-c3ccccc32)CC[C@H](c2ccccc2)C1 ZINC000001771471 569006812 /nfs/dbraw/zinc/00/68/12/569006812.db2.gz BKGGQMPUGWXBMN-ZGAORZAOSA-N 1 0 422.592 5.711 40 30 HKEBRO Cc1ccc(-c2c[n+](CC(=O)c3ccc(Br)cc3)c3n2CCCCC3)cc1 ZINC000001994067 569060122 /nfs/dbraw/zinc/06/01/22/569060122.db2.gz OUTDSDFKMQFDBT-UHFFFAOYSA-N 1 0 424.362 5.123 40 30 HKEBRO COc1cccc(CC[N@H+](C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)c1 ZINC000002016057 557299156 /nfs/dbraw/zinc/29/91/56/557299156.db2.gz VMVKIDPOEOLUFS-AREMUKBSSA-N 1 0 424.585 5.084 40 30 in-man HKEBRO COc1cccc(CC[N@H+](C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)c1 ZINC000002016058 557299097 /nfs/dbraw/zinc/29/90/97/557299097.db2.gz VMVKIDPOEOLUFS-SANMLTNESA-N 1 0 424.585 5.084 40 30 in-man HKEBRO CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](OC(=O)C[N+](C)(C)CCO[C@H]1C[C@@H]3CC[C@@]1(C)C3(C)C)C2 ZINC000002101287 557313637 /nfs/dbraw/zinc/31/36/37/557313637.db2.gz ZKIHPMHVQZGSRY-UYENVONXSA-N 1 0 420.658 5.052 40 30 HKEBRO C=C1CC[C@H]2[C@](C)(C(=O)OC)CCC[C@@]2(C)[C@H]1CCc1ccoc1C[n+]1ccccc1 ZINC000002108524 560584412 /nfs/dbraw/zinc/58/44/12/560584412.db2.gz SYUGLBZIXVZTRT-UICHKGEESA-N 1 0 422.589 5.500 40 30 HKEBRO O=C(C[n+]1cc(-c2ccccc2)n2c1CCCCC2)c1ccc(Oc2ccccc2)cc1 ZINC000002684257 560885260 /nfs/dbraw/zinc/88/52/60/560885260.db2.gz MFOUKZYZUVEBED-UHFFFAOYSA-N 1 0 423.536 5.844 40 30 HKEBRO CCCCCC[N@H+](C)CCC[C@@](C#N)(c1cc(OC)c(OC)c(OC)c1)C(C)C ZINC000003798093 569254805 /nfs/dbraw/zinc/25/48/05/569254805.db2.gz SKDZEFVVFACNLS-DEOSSOPVSA-N 1 0 404.595 5.422 40 30 investigational HKEBRO CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)C[n+]1c2ccccc2n(C)c1-c1ccccc1 ZINC000003878739 560892269 /nfs/dbraw/zinc/89/22/69/560892269.db2.gz XKNDOQYVKIKTTR-XZDHIHRUSA-N 1 0 405.562 5.137 40 30 HKEBRO CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)C[n+]1c2ccccc2n(C)c1-c1ccccc1 ZINC000003878741 560892260 /nfs/dbraw/zinc/89/22/60/560892260.db2.gz XKNDOQYVKIKTTR-ZCVJKFOLSA-N 1 0 405.562 5.137 40 30 HKEBRO Cc1c2cccc3c2c(c2c(Sc4ccccc4)cccc12)C[S@@+]3c1ccccc1 ZINC000003954451 557503778 /nfs/dbraw/zinc/50/37/78/557503778.db2.gz DHFNUGQPYQDNMG-PMERELPUSA-N 1 0 421.610 8.003 40 30 in-vitro HKEBRO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+][C@H]4CCCC[C@@H]4Cc4ccco4)[C@H]3C[C@@H]12 ZINC000004040196 568963290 /nfs/dbraw/zinc/96/32/90/568963290.db2.gz KBWQXZRWBYAKNJ-SMORMKEMSA-N 1 0 411.586 5.285 40 30 HKEBRO CCC[C@H]1[C@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@H](C)[C@]1(O)C#Cc1ccccc1 ZINC000004478259 560606094 /nfs/dbraw/zinc/60/60/94/560606094.db2.gz NRUFSPVVXJCGNK-HNTGQZGLSA-N 1 0 409.573 5.907 40 30 HKEBRO CCC[C@@H]1[C@@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@H](C)[C@]1(O)C#Cc1ccccc1 ZINC000004478260 560606089 /nfs/dbraw/zinc/60/60/89/560606089.db2.gz NRUFSPVVXJCGNK-CTWGYRKFSA-N 1 0 409.573 5.907 40 30 HKEBRO CCC[C@H]1[C@@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@H](C)[C@]1(O)C#Cc1ccccc1 ZINC000004478261 560606108 /nfs/dbraw/zinc/60/61/08/560606108.db2.gz NRUFSPVVXJCGNK-AVFWISQGSA-N 1 0 409.573 5.907 40 30 HKEBRO C=CCOc1cccc(NC(=O)C[N+](CCC)(CCC)Cc2ccc(Cl)cc2)c1 ZINC000004683499 557581021 /nfs/dbraw/zinc/58/10/21/557581021.db2.gz BXVWIRHVVNUBBD-UHFFFAOYSA-O 1 0 415.985 5.680 40 30 HKEBRO C=CCn1c[n+](CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccc21 ZINC000004797404 560608855 /nfs/dbraw/zinc/60/88/55/560608855.db2.gz PAVHMTOJGSRBMH-UHFFFAOYSA-O 1 0 405.562 5.298 40 30 HKEBRO C=CCN1c2ccc(C)cc2C=CC1=C/C=C\c1ccc2cc(C)ccc2[n+]1CC=C ZINC000004824955 568964452 /nfs/dbraw/zinc/96/44/52/568964452.db2.gz NIGJLEDSHBBOMA-UHFFFAOYSA-N 1 0 405.565 6.547 40 30 HKEBRO CCN1c2ccccc2C=CC1C=c1c(=O)c(=Cc2ccc3ccccc3[n+]2CC)c1=O ZINC000004830677 557603978 /nfs/dbraw/zinc/60/39/78/557603978.db2.gz ZORPGRAHFNSLGR-UHFFFAOYSA-O 1 0 421.520 5.363 40 30 HKEBRO C=C(C)C[C@H]1C=CC[C@@H](CC(=C)C)[N@H+]1C[C@H](O)C(F)(F)C(F)(F)C(F)(F)F ZINC000004951276 569323300 /nfs/dbraw/zinc/32/33/00/569323300.db2.gz DGSKIQFMHNWEFR-ILXRZTDVSA-N 1 0 403.382 5.112 40 30 HKEBRO CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2 ZINC000005125416 568438117 /nfs/dbraw/zinc/43/81/17/568438117.db2.gz KMYSTACCJFWPNY-UCNVEGJOSA-N 1 0 415.985 5.046 40 30 HKEBRO CCn1c2ccccc2c2ccc(/N=C/c3ccc(OCC[NH+](CC)CC)cc3)cc21 ZINC000005389986 557650340 /nfs/dbraw/zinc/65/03/40/557650340.db2.gz XRDAWQNISPXEJX-VFCFBJKWSA-N 1 0 413.565 6.286 40 30 HKEBRO CCn1c2ccccc2c2cc(C=NNc3cc(C)[nH+]c4cc5c(cc34)OCO5)ccc21 ZINC000005392935 557650311 /nfs/dbraw/zinc/65/03/11/557650311.db2.gz ZXPGMLVLRGBYBF-MZJWZYIUSA-N 1 0 422.488 5.846 40 30 HKEBRO COc1ccc(C=NNc2cc(C)[nH+]c3ccc(C4CCCCC4)cc23)c2ccccc12 ZINC000005487810 557656985 /nfs/dbraw/zinc/65/69/85/557656985.db2.gz XKTXBIDXFXLOND-MIXAMLLLSA-N 1 0 423.560 7.199 40 30 HKEBRO CCCCOc1ccc2[nH+]c(C)cc(NN=Cc3ccc(OC)c4ccccc34)c2c1 ZINC000005499234 557657976 /nfs/dbraw/zinc/65/79/76/557657976.db2.gz QPCVKSRDKJDDDI-WPWMEQJKSA-N 1 0 413.521 6.330 40 30 HKEBRO Cc1ccc(/C=C2\CCC/C(=C\c3ccc(O)c(C[NH+]4CCCCC4)c3)C2=O)cc1 ZINC000005836552 557676848 /nfs/dbraw/zinc/67/68/48/557676848.db2.gz OLMOKVKLMNWDCR-WPHIWBHXSA-N 1 0 401.550 5.907 40 30 HKEBRO CCCCOc1ccc(NC(=S)Nc2ccc(OCC[NH+](CC)CC)cc2)cc1 ZINC000005838133 557676868 /nfs/dbraw/zinc/67/68/68/557676868.db2.gz JMBLXEDAGHZWKU-UHFFFAOYSA-N 1 0 415.603 5.616 40 30 HKEBRO CC[NH+](CC)CCOc1ccc(NC(=S)Nc2ccc(OCC(C)C)cc2)cc1 ZINC000005839858 557677107 /nfs/dbraw/zinc/67/71/07/557677107.db2.gz HSQYVRJHKHVEKA-UHFFFAOYSA-N 1 0 415.603 5.471 40 30 HKEBRO C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@@H](C[NH2+]CCC[NH+](CCCC)CCCC)[C@@H]3C[C@H]12 ZINC000006778348 568968658 /nfs/dbraw/zinc/96/86/58/568968658.db2.gz CURRYBTXBNEGJH-TYUWDEHNSA-N 1 0 418.666 5.183 40 30 HKEBRO C=CC[NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000006855852 568968893 /nfs/dbraw/zinc/96/88/93/568968893.db2.gz BPFREIDBPKJVFT-UHFFFAOYSA-N 1 0 401.131 5.611 40 30 HKEBRO O=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCCCC2)c1ccc(Cl)cc1 ZINC000007966381 568487101 /nfs/dbraw/zinc/48/71/01/568487101.db2.gz ZLUYFNMSWUVVGT-UHFFFAOYSA-N 1 0 400.329 5.359 40 30 HKEBRO CCCCCCCCCCCC(=O)N(C)CC[N+](C)(C)CC(=O)Nc1ccccc1 ZINC000008214550 557776066 /nfs/dbraw/zinc/77/60/66/557776066.db2.gz UYXUGCPDSUDDGI-UHFFFAOYSA-O 1 0 418.646 5.081 40 30 in-man HKEBRO C=CC[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)cc2)c(OCC)c1 ZINC000008253936 568978345 /nfs/dbraw/zinc/97/83/45/568978345.db2.gz DCTDCRHMMXLIRE-UHFFFAOYSA-N 1 0 410.739 5.356 40 30 HKEBRO C=CC[NH2+]Cc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OCC)c1 ZINC000008254024 568978334 /nfs/dbraw/zinc/97/83/34/568978334.db2.gz PHAQPCNREUCAIQ-UHFFFAOYSA-N 1 0 400.733 5.900 40 30 HKEBRO C=CC[NH2+]Cc1cc(Br)c(OCc2ccccc2Cl)c(OCC)c1 ZINC000008254099 568978319 /nfs/dbraw/zinc/97/83/19/568978319.db2.gz UJEKIUBSWRMWJP-UHFFFAOYSA-N 1 0 410.739 5.356 40 30 HKEBRO C=CCOc1c(Br)cc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc1OC ZINC000008470067 568978912 /nfs/dbraw/zinc/97/89/12/568978912.db2.gz RAJCCNDFFQLTFI-UHFFFAOYSA-N 1 0 406.364 5.081 40 30 HKEBRO Cc1c2cccc3c2c(c2c(Sc4ccccc4)cccc12)C[S@+]3c1ccccc1 ZINC000008582207 557795663 /nfs/dbraw/zinc/79/56/63/557795663.db2.gz DHFNUGQPYQDNMG-SSEXGKCCSA-N 1 0 421.610 8.003 40 30 in-vitro HKEBRO Cc1nn(-c2ccc(C(C)C)cc2)c(C)c1[C@@H]1C=C[C@@H]([NH2+]Cc2cccc(C#N)c2)C1 ZINC000008636068 291298055 /nfs/dbraw/zinc/29/80/55/291298055.db2.gz SPSHMHBLOYOLSW-JWQCQUIFSA-N 1 0 410.565 5.686 40 30 biogenic,in-vitro HKEBRO Cc1nn(-c2ccc(C)c(Cl)c2)c(C)c1[C@@H]1C=C[C@@H]([NH2+]Cc2cccc(C#N)c2)C1 ZINC000008636118 291297590 /nfs/dbraw/zinc/29/75/90/291297590.db2.gz RTMFQFCOQKWHMZ-FGZHOGPDSA-N 1 0 416.956 5.525 40 30 biogenic,in-vitro HKEBRO O=C1/C(=C\c2ccc(Cl)cc2)CCC/C1=C/c1ccc(O)c(C[NH+]2CCCCC2)c1 ZINC000008665902 557799469 /nfs/dbraw/zinc/79/94/69/557799469.db2.gz VGGDXIXJVYYRAS-BMJUYKDLSA-N 1 0 421.968 6.252 40 30 HKEBRO C=C1CC[C@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1C[n+]1ccccc1 ZINC000009329417 557080688 /nfs/dbraw/zinc/08/06/88/557080688.db2.gz SYUGLBZIXVZTRT-BMJBQGFASA-N 1 0 422.589 5.500 40 30 HKEBRO C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@@]2(C)[C@H]1CCc1ccoc1C[n+]1ccccc1 ZINC000009329418 557080629 /nfs/dbraw/zinc/08/06/29/557080629.db2.gz SYUGLBZIXVZTRT-JIWYJQEDSA-N 1 0 422.589 5.500 40 30 HKEBRO FC(F)(F)c1ccccc1/C=N\N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000012375470 558391868 /nfs/dbraw/zinc/39/18/68/558391868.db2.gz WGUMCRAUDFSVIH-RHANQZHGSA-N 1 0 421.466 5.427 40 30 HKEBRO FC(F)(F)c1ccc(/C=N\N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000012377182 558392278 /nfs/dbraw/zinc/39/22/78/558392278.db2.gz OBMMSIXSLVUGHO-RHANQZHGSA-N 1 0 421.466 5.427 40 30 HKEBRO Cc1ccc(-c2n(C)c3ccccc3[n+]2CC(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1 ZINC000012462031 558419185 /nfs/dbraw/zinc/41/91/85/558419185.db2.gz IMNDFBDCURASER-QFZWGZQFSA-N 1 0 419.589 5.445 40 30 HKEBRO Cc1ccc(-c2n(C)c3ccccc3[n+]2CC(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1 ZINC000012462032 525788026 /nfs/dbraw/zinc/78/80/26/525788026.db2.gz IMNDFBDCURASER-NIRIFSCTSA-N 1 0 419.589 5.445 40 30 HKEBRO Clc1cccc(/C=N\N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)c1Cl ZINC000012463474 558419599 /nfs/dbraw/zinc/41/95/99/558419599.db2.gz IKORQPYEYPAXPM-YUMHPJSZSA-N 1 0 422.359 5.715 40 30 HKEBRO Clc1cccc(Cl)c1/C=N\N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000012463832 558419867 /nfs/dbraw/zinc/41/98/67/558419867.db2.gz HKDDOHWQQLCMJP-YUMHPJSZSA-N 1 0 422.359 5.715 40 30 HKEBRO COc1ccccc1/C=C\C=N/N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000012464660 569401582 /nfs/dbraw/zinc/40/15/82/569401582.db2.gz TZGWMQUPMCHRJQ-KMCRVJJJSA-N 1 0 409.533 5.082 40 30 HKEBRO CC(C)(C)c1ccc(/C=N\N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000012464787 569401603 /nfs/dbraw/zinc/40/16/03/569401603.db2.gz PADTVFHGIZZMAR-BRPDVVIDSA-N 1 0 409.577 5.706 40 30 HKEBRO Clc1ccc(/C=N\N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1Cl ZINC000012466695 569401597 /nfs/dbraw/zinc/40/15/97/569401597.db2.gz VXPKWRXTBVZJAX-YUMHPJSZSA-N 1 0 422.359 5.715 40 30 HKEBRO Clc1ccc(/C=N\N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)c(Cl)c1 ZINC000012466698 569401509 /nfs/dbraw/zinc/40/15/09/569401509.db2.gz MCNKNEUWFPOBKM-YUMHPJSZSA-N 1 0 422.359 5.715 40 30 HKEBRO CCN(CC)c1ccc(/C=[NH+]\N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000012467619 569401610 /nfs/dbraw/zinc/40/16/10/569401610.db2.gz QMUHYNPZSXIMDG-ANYBSYGZSA-N 1 0 424.592 5.254 40 30 HKEBRO ClC(/C=N\N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)=C\c1ccccc1 ZINC000012467809 558420680 /nfs/dbraw/zinc/42/06/80/558420680.db2.gz FJAHAMZVQINZKB-SZZBNFCASA-N 1 0 413.952 5.640 40 30 HKEBRO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+][C@@H]4CCCC[C@@H]4Cc4ccco4)[C@H]3C[C@@H]12 ZINC000012661338 560783868 /nfs/dbraw/zinc/78/38/68/560783868.db2.gz KBWQXZRWBYAKNJ-KDEREMIZSA-N 1 0 411.586 5.285 40 30 HKEBRO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+][C@@H]4CCCC[C@@H]4Cc4ccco4)[C@H]3C[C@H]12 ZINC000012661339 560783880 /nfs/dbraw/zinc/78/38/80/560783880.db2.gz KBWQXZRWBYAKNJ-JQJGYPFWSA-N 1 0 411.586 5.285 40 30 HKEBRO CCCOc1ccc(/C=N\N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000013940939 558985088 /nfs/dbraw/zinc/98/50/88/558985088.db2.gz XGOGLOWKTNVKDQ-RRAHZORUSA-N 1 0 411.549 5.197 40 30 HKEBRO CCCCCCCCCCCCCCC[C@@H]1C[N+](C)(C)CCO[P@@](C)(=O)O1 ZINC000014285765 558651780 /nfs/dbraw/zinc/65/17/80/558651780.db2.gz XXNJOXORYIWEPW-AJTFRIOCSA-N 1 0 404.596 6.782 40 30 HKEBRO CCCCCCCCCCCCCCC[C@H]1C[N+](C)(C)CCO[P@@](C)(=O)O1 ZINC000014285767 558651738 /nfs/dbraw/zinc/65/17/38/558651738.db2.gz XXNJOXORYIWEPW-WXVAWEFUSA-N 1 0 404.596 6.782 40 30 HKEBRO CCCCCCCCCCCCCCC[C@@H]1C[N+](C)(C)CCO[P@](C)(=O)O1 ZINC000014285769 558651795 /nfs/dbraw/zinc/65/17/95/558651795.db2.gz XXNJOXORYIWEPW-AMGIVPHBSA-N 1 0 404.596 6.782 40 30 HKEBRO CCCCCCCCCCCCCCC[C@H]1C[N+](C)(C)CCO[P@](C)(=O)O1 ZINC000014285771 558651783 /nfs/dbraw/zinc/65/17/83/558651783.db2.gz XXNJOXORYIWEPW-CUNXSJBXSA-N 1 0 404.596 6.782 40 30 HKEBRO O=C(/C=C/c1ccc(Br)cc1)Oc1ccc(/C=[NH+]/Cc2ccccc2)cc1 ZINC000014920455 558679274 /nfs/dbraw/zinc/67/92/74/558679274.db2.gz LLUGQRMGDSGBJX-XMGIWCJVSA-N 1 0 420.306 5.687 40 30 HKEBRO CN(/N=C(C(=[NH+]/N(C)c1ccccc1)\c1ccccc1)/c1ccccc1)c1ccccc1 ZINC000016188758 558777014 /nfs/dbraw/zinc/77/70/14/558777014.db2.gz KGYUYHVERATBFZ-ZUELCTOOSA-N 1 0 418.544 6.068 40 30 HKEBRO CN(/N=C/C(=[NH+]\N(C)c1ccccc1)c1ccc(Br)cc1)c1ccccc1 ZINC000016188768 558776991 /nfs/dbraw/zinc/77/69/91/558776991.db2.gz UNIASKASSFVAJL-GIHPTVFISA-N 1 0 421.342 5.412 40 30 HKEBRO O=C(/C=C/C1=C([NH+]2CCCC2)CCc2ccccc21)c1cccc(Br)c1 ZINC000016524687 558795202 /nfs/dbraw/zinc/79/52/02/558795202.db2.gz NUZIQLSTCVSONG-ACCUITESSA-N 1 0 408.339 5.641 40 30 HKEBRO COc1ccc(C=NNc2cc(C)[nH+]c3ccc(C4CCCCC4)cc23)c2ccccc12 ZINC000016942309 523444229 /nfs/dbraw/zinc/44/42/29/523444229.db2.gz XKTXBIDXFXLOND-RDRPBHBLSA-N 1 0 423.560 7.199 40 30 HKEBRO CCN(CC)c1ccc(C=[NH+][N-]c2cc(C)[nH+]c3ccc(C4CCCCC4)cc23)cc1 ZINC000016942314 558809504 /nfs/dbraw/zinc/80/95/04/558809504.db2.gz BDOZTUAHIKVCSK-TURZUDJPSA-N 1 0 414.597 6.883 40 30 HKEBRO Cc1ccc(/C=C2/CCC/C(=C/c3ccc(O)c(C[NH+]4CCCCC4)c3)C2=O)cc1 ZINC000016958924 558810392 /nfs/dbraw/zinc/81/03/92/558810392.db2.gz OLMOKVKLMNWDCR-KHFFFTKUSA-N 1 0 401.550 5.907 40 30 HKEBRO Cc1ccc(C(=O)C(C(=S)Nc2cccc(C(F)(F)F)c2)[n+]2ccccc2)cc1 ZINC000017025369 526013908 /nfs/dbraw/zinc/01/39/08/526013908.db2.gz NEOSTAFWKJXMCN-UHFFFAOYSA-O 1 0 415.460 5.352 40 30 HKEBRO CCCC/N=C(C(=[NH+]/CCCC)\N(CCCC)CCCC)/N(CCCC)CCCC ZINC000018251764 558834931 /nfs/dbraw/zinc/83/49/31/558834931.db2.gz JNLYNDPJNVTJSG-NBHCHVEOSA-N 1 0 422.746 7.188 40 30 HKEBRO COc1ccccc1/C=C\C=N\N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000019682466 569428447 /nfs/dbraw/zinc/42/84/47/569428447.db2.gz TZGWMQUPMCHRJQ-VIULKTAFSA-N 1 0 409.533 5.082 40 30 HKEBRO C(=N\N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)\c1cccc2ccccc12 ZINC000019861266 558298145 /nfs/dbraw/zinc/29/81/45/558298145.db2.gz CTGXXIUKDMUJTI-BRPDVVIDSA-N 1 0 403.529 5.561 40 30 HKEBRO N#CCc1ccc(NC(=O)c2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)cc1 ZINC000020239947 569349579 /nfs/dbraw/zinc/34/95/79/569349579.db2.gz ZNURWVVCYZZQQY-UHFFFAOYSA-N 1 0 423.560 5.460 40 30 HKEBRO CCCCCCc1cc2cc(/C(C)=N/Nc3ccc([N+](=O)[O-])cc3)c(=[NH2+])oc2cc1O ZINC000021487071 520137570 /nfs/dbraw/zinc/13/75/70/520137570.db2.gz UHCMUDCEYVOSKV-SJJRHDKUSA-N 1 0 422.485 5.485 40 30 HKEBRO O=C(Nc1nnc(SCc2ccccc2)s1)c1ccc(C[NH+]2CCCCC2)cc1 ZINC000021954681 527586082 /nfs/dbraw/zinc/58/60/82/527586082.db2.gz NSUYVQLXXNUFHU-UHFFFAOYSA-N 1 0 424.595 5.453 40 30 HKEBRO C[N@H+](C/C=C/C#CC(C)(C)COC(=O)c1ccccc1)Cc1cccc2ccccc21 ZINC000022061240 522403992 /nfs/dbraw/zinc/40/39/92/522403992.db2.gz UFFQRPQADAVBGR-VZUCSPMQSA-N 1 0 411.545 5.714 40 30 in-vitro HKEBRO O=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCCCC2)c1ccc2c(c1)CCCC2 ZINC000027300393 527194702 /nfs/dbraw/zinc/19/47/02/527194702.db2.gz FLCMGAJDKLPYBF-UHFFFAOYSA-N 1 0 419.976 5.584 40 30 HKEBRO O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCCCC2)c1ccccc1 ZINC000027525850 527194085 /nfs/dbraw/zinc/19/40/85/527194085.db2.gz BATBJUGPQRVETQ-UHFFFAOYSA-N 1 0 400.329 5.359 40 30 HKEBRO O=C(C[n+]1cc(-c2ccccc2)n2c1CCCCC2)c1ccc(Cl)c(Cl)c1 ZINC000027526013 527194206 /nfs/dbraw/zinc/19/42/06/527194206.db2.gz NZLVAXFMQXKPLT-UHFFFAOYSA-N 1 0 400.329 5.359 40 30 HKEBRO CC1=C[C@@H](C[N@H+](C)CCC#N)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 ZINC000030883446 520881363 /nfs/dbraw/zinc/88/13/63/520881363.db2.gz HAWDZLHCVPPKLE-ZJOUEHCJSA-N 1 0 410.537 5.118 40 30 biogenic,in-vitro HKEBRO CCn1c2ccccc2c2cc(C=NNc3cc(C)[nH+]c4cc5c(cc34)OCO5)ccc21 ZINC000031769281 523275663 /nfs/dbraw/zinc/27/56/63/523275663.db2.gz ZXPGMLVLRGBYBF-VYYCAZPPSA-N 1 0 422.488 5.846 40 30 HKEBRO CCCCOc1ccc2[nH+]c(C)cc(NN=Cc3ccc(OC)c4ccccc34)c2c1 ZINC000031769290 520898270 /nfs/dbraw/zinc/89/82/70/520898270.db2.gz QPCVKSRDKJDDDI-PKAZHMFMSA-N 1 0 413.521 6.330 40 30 HKEBRO CCN(CC)c1ccc(C=[NH+][N-]c2cc(C)[nH+]c3ccc(C4CCCCC4)cc23)cc1 ZINC000031772310 520885924 /nfs/dbraw/zinc/88/59/24/520885924.db2.gz BDOZTUAHIKVCSK-USHMODERSA-N 1 0 414.597 6.883 40 30 HKEBRO C1CCC(N=C2N(C3CCCCC3)C(=[NH+]C3CCCCC3)N2C2CCCCC2)CC1 ZINC000031842282 558752907 /nfs/dbraw/zinc/75/29/07/558752907.db2.gz LRPQGJDBBJVAQC-UHFFFAOYSA-N 1 0 412.666 6.647 40 30 HKEBRO O=C1/C(=C/c2ccc(Cl)cc2)CCC/C1=C\c1ccc(O)c(C[NH+]2CCCCC2)c1 ZINC000031872010 558753257 /nfs/dbraw/zinc/75/32/57/558753257.db2.gz VGGDXIXJVYYRAS-YHARCJFQSA-N 1 0 421.968 6.252 40 30 HKEBRO O=C1/C(=C/c2ccc(O)c(C[NH+]3CCCCC3)c2)CCC/C1=C/c1ccc(Cl)cc1 ZINC000031872012 526941330 /nfs/dbraw/zinc/94/13/30/526941330.db2.gz VGGDXIXJVYYRAS-KBNZVFGVSA-N 1 0 421.968 6.252 40 30 HKEBRO Cc1ccc(/C=C2/CCC/C(=C\c3ccc(O)c(C[NH+]4CCCCC4)c3)C2=O)cc1 ZINC000031872018 525960154 /nfs/dbraw/zinc/96/01/54/525960154.db2.gz OLMOKVKLMNWDCR-JVBWRSBESA-N 1 0 401.550 5.907 40 30 HKEBRO C/C(=N/N1CC[NH+](Cc2cccc3ccccc32)CC1)c1ccc(-c2ccccc2)cc1 ZINC000033422890 518448889 /nfs/dbraw/zinc/44/88/89/518448889.db2.gz STRNSYSTPKOCAX-WMMMYUQOSA-N 1 0 419.572 6.049 40 30 HKEBRO Cc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](C[N@H+](C)CCC#N)C=C3C)o2)cc1 ZINC000035442667 525844661 /nfs/dbraw/zinc/84/46/61/525844661.db2.gz XFNSAVPPCRTJAG-VABKMULXSA-N 1 0 406.574 5.288 40 30 biogenic,in-vitro HKEBRO CC1=C[C@@H](C[NH2+]Cc2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1Cc1nnc(C(C)(C)C)o1 ZINC000035442759 291290540 /nfs/dbraw/zinc/29/05/40/291290540.db2.gz GUHGIPZJKXPPJT-VABKMULXSA-N 1 0 420.601 5.426 40 30 biogenic,in-vitro HKEBRO CC[NH+](CC)CCc1nnc(NC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)s1 ZINC000051145342 520714088 /nfs/dbraw/zinc/71/40/88/520714088.db2.gz NKOCHYZCBJZQDT-UHFFFAOYSA-N 1 0 416.635 5.654 40 30 HKEBRO O=C(/C=C/C1=C([NH+]2CCCCC2)Cc2ccccc21)c1ccc(Br)cc1 ZINC000055120943 527593060 /nfs/dbraw/zinc/59/30/60/527593060.db2.gz NIKOPWGUCFOQIW-OUKQBFOZSA-N 1 0 408.339 5.641 40 30 HKEBRO O=C(/C=C/C1=C([NH+]2CCCCCC2)Cc2ccccc21)c1ccc(Br)cc1 ZINC000055129538 527593863 /nfs/dbraw/zinc/59/38/63/527593863.db2.gz ONVJJRWGKQMIPO-BUHFOSPRSA-N 1 0 422.366 6.031 40 30 HKEBRO O=C(/C=C/C1=C([NH+]2CCCCC2)Cc2ccccc21)c1cccc(Br)c1 ZINC000055135325 527593260 /nfs/dbraw/zinc/59/32/60/527593260.db2.gz PIMOWBFFJMQSRP-VAWYXSNFSA-N 1 0 408.339 5.641 40 30 HKEBRO C(=N/c1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)\c1cccc2ccccc12 ZINC000057527881 568493518 /nfs/dbraw/zinc/49/35/18/568493518.db2.gz SAWUXKXQWGEGDH-XHLNEMQHSA-N 1 0 405.545 5.913 40 30 HKEBRO C=C[C@]1(C)C[C@]23C[C@H]([C@H](OC(=O)c4ccccc4)c4ccnc5ccccc54)[N@@H+]2CC[C@@H]31 ZINC000058482532 568920893 /nfs/dbraw/zinc/92/08/93/568920893.db2.gz AUSOAUVQJQLTDO-ZVXUPVLPSA-N 1 0 424.544 5.562 40 30 HKEBRO CCCCCCCCCCCC[N+](C)(C)CCOCCOC(=O)Nc1ccccc1 ZINC000059042386 558931678 /nfs/dbraw/zinc/93/16/78/558931678.db2.gz HVQPPYLLXIOHBI-UHFFFAOYSA-O 1 0 421.646 6.249 40 30 HKEBRO CC1(C)[C@H]2CC[C@]1(C)[C@@H](OCC[N+](C)(C)CC(=O)O[C@H]1C[C@]3(C)CC[C@H]1C3(C)C)C2 ZINC000059409480 558935711 /nfs/dbraw/zinc/93/57/11/558935711.db2.gz CLHQHYNIOKAGEX-OMUDIIHJSA-N 1 0 420.658 5.052 40 30 HKEBRO CCCCCCCCCCCCCC[NH2+]CCCCCCCCCCCCCC ZINC000059848042 558939381 /nfs/dbraw/zinc/93/93/81/558939381.db2.gz HSUGDXPUFCVGES-UHFFFAOYSA-N 1 0 409.787 9.978 40 30 HKEBRO CC(C)[N@H+](CC#C[C@@]1(C)CC[C@@H]2[C@@H](O1)c1ccccc1OC2(C)C)Cc1ccccc1 ZINC000061991225 568711053 /nfs/dbraw/zinc/71/10/53/568711053.db2.gz LTKDFKKKYXDIAU-XDIPAPSNSA-N 1 0 417.593 5.998 40 30 HKEBRO CCCCCCCCCCCCCCCC(=O)OC[C@@H]1CCC[N+]2(C)CCCC[C@H]12 ZINC000070670131 558803861 /nfs/dbraw/zinc/80/38/61/558803861.db2.gz CLAGILMPDRRMOU-VEPNZUSMSA-N 1 0 422.718 7.420 40 30 HKEBRO CCCCCCCCCCCCCCCC(=O)OC[C@H]1CCC[N+]2(C)CCCC[C@@H]12 ZINC000072986116 519990723 /nfs/dbraw/zinc/99/07/23/519990723.db2.gz CLAGILMPDRRMOU-OQKNHUCHSA-N 1 0 422.718 7.420 40 30 HKEBRO CCCCCCCCC(=O)NCCC[NH2+]CCCNC(=O)CCCCCCCC ZINC000073259057 558986140 /nfs/dbraw/zinc/98/61/40/558986140.db2.gz KYFZBAKGUDDFHT-UHFFFAOYSA-N 1 0 411.675 5.090 40 30 HKEBRO CCCCCCCCCCCCCCCCOC(=O)C[N+](C)(C)Cc1ccccc1 ZINC000080060669 559020697 /nfs/dbraw/zinc/02/06/97/559020697.db2.gz GGWOLUASGAFYMV-UHFFFAOYSA-N 1 0 418.686 7.288 40 30 HKEBRO CCCCCCCCCCCCCCCCCC[n+]1ccc(-c2ccncc2)cc1 ZINC000084651978 559054793 /nfs/dbraw/zinc/05/47/93/559054793.db2.gz MRUWPJXYRGJTQS-UHFFFAOYSA-N 1 0 409.682 8.298 40 30 HKEBRO CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCO ZINC000095827208 519993516 /nfs/dbraw/zinc/99/35/16/519993516.db2.gz WYRIQSJBDPBLDQ-UHFFFAOYSA-O 1 0 413.711 5.823 40 30 HKEBRO CCCCCCCCCCCC[C@@H]1CC(=O)N(C2CC(C)(C)[NH2+]C(C)(C)C2)C1=O ZINC000095883110 559088808 /nfs/dbraw/zinc/08/88/08/559088808.db2.gz FBIXXCXCZOZFCO-HXUWFJFHSA-N 1 0 406.655 5.982 40 30 HKEBRO CCCCCCCCCOC(=O)C[N+](C)(C)CCO[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C ZINC000098003535 560758932 /nfs/dbraw/zinc/75/89/32/560758932.db2.gz AACVHOJFBPWOJG-RQTOMXEWSA-N 1 0 410.663 5.588 40 30 HKEBRO CCCCCCCCCOC(=O)C[N+](C)(C)CCO[C@H]1C[C@H]2CC[C@]1(C)C2(C)C ZINC000098003536 560758949 /nfs/dbraw/zinc/75/89/49/560758949.db2.gz AACVHOJFBPWOJG-SLSDLSHTSA-N 1 0 410.663 5.588 40 30 HKEBRO CCCCCCCCCCCCCCCCCC(=O)OC1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000100045651 519992579 /nfs/dbraw/zinc/99/25/79/519992579.db2.gz JMUOXOJMXILBTE-UHFFFAOYSA-N 1 0 423.726 8.100 40 30 HKEBRO CCCCCCCCCCCC[C@H]1CC(=O)N(C2CC(C)(C)[NH2+]C(C)(C)C2)C1=O ZINC000100051582 559129166 /nfs/dbraw/zinc/12/91/66/559129166.db2.gz FBIXXCXCZOZFCO-FQEVSTJZSA-N 1 0 406.655 5.982 40 30 HKEBRO CCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCC)c1C ZINC000100070395 520015620 /nfs/dbraw/zinc/01/56/20/520015620.db2.gz YWZLPNTUINRPGX-UHFFFAOYSA-N 1 0 419.762 8.926 40 30 HKEBRO CCCCCCCCCCCCCCCCOC[C@H](O)C[NH2+]Cc1ccccc1 ZINC000100238910 559185289 /nfs/dbraw/zinc/18/52/89/559185289.db2.gz GSNDMWYOQDFARV-AREMUKBSSA-N 1 0 405.667 6.635 40 30 HKEBRO CCCCCCCCCCCCCCCCOC[C@@H](O)C[NH2+]Cc1ccccc1 ZINC000100238912 559185296 /nfs/dbraw/zinc/18/52/96/559185296.db2.gz GSNDMWYOQDFARV-SANMLTNESA-N 1 0 405.667 6.635 40 30 HKEBRO CCCCCCCCCCCCC/C=C\[C@@H](O)[C@H](CO)[NH2+]CCCCCCCC ZINC000100303756 519986157 /nfs/dbraw/zinc/98/61/57/519986157.db2.gz CSRGRGSMEUKQSD-NXUUISDRSA-N 1 0 411.715 6.916 40 30 HKEBRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1ccc(Br)cc1 ZINC000100350839 559134301 /nfs/dbraw/zinc/13/43/01/559134301.db2.gz KZZSYLKAHGLNRT-QFIPXVFZSA-N 1 0 412.456 6.725 40 30 HKEBRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1ccc(Br)cc1 ZINC000100350842 559134320 /nfs/dbraw/zinc/13/43/20/559134320.db2.gz KZZSYLKAHGLNRT-JOCHJYFZSA-N 1 0 412.456 6.725 40 30 HKEBRO CCCCCCCCCCCCCCCC[n+]1cccc2ccc3cccnc3c21 ZINC000100501146 520003903 /nfs/dbraw/zinc/00/39/03/520003903.db2.gz HHZDIKNEYCBGBF-UHFFFAOYSA-N 1 0 405.650 8.157 40 30 HKEBRO CCCCCCCCCCCCO[P+](=O)OCCCCCCCCCCCC ZINC000100509989 559135975 /nfs/dbraw/zinc/13/59/75/559135975.db2.gz QBCOASQOMILNBN-UHFFFAOYSA-N 1 0 417.635 9.519 40 30 HKEBRO CCCCCCCC[NH+](CCCCCCCC)Cc1ccc(Br)cc1 ZINC000100689125 559137820 /nfs/dbraw/zinc/13/78/20/559137820.db2.gz RVTWAOXINZKMOQ-UHFFFAOYSA-N 1 0 410.484 7.972 40 30 HKEBRO CCCCCCC[NH+](CCCCCCC)CCC[C@H](O)c1cccc2ccccc21 ZINC000100690408 559137964 /nfs/dbraw/zinc/13/79/64/559137964.db2.gz VFZXZPQSETWINW-NDEPHWFRSA-N 1 0 411.674 7.896 40 30 HKEBRO CCCCCCC[NH+](CCCCCCC)CCC[C@@H](O)c1cccc2ccccc21 ZINC000100690412 520051749 /nfs/dbraw/zinc/05/17/49/520051749.db2.gz VFZXZPQSETWINW-MUUNZHRXSA-N 1 0 411.674 7.896 40 30 HKEBRO CCCCCCCC[NH+](CCCCCCCC)[C@@H](C)[C@H](O)c1ccc(Cl)cc1 ZINC000100691168 559137973 /nfs/dbraw/zinc/13/79/73/559137973.db2.gz LOECSSCDXGDTPJ-DHLKQENFSA-N 1 0 410.086 7.785 40 30 HKEBRO CCCCCCCC[NH+](CCCCCCCC)[C@H](C)[C@H](O)c1ccc(Cl)cc1 ZINC000100691170 559137937 /nfs/dbraw/zinc/13/79/37/559137937.db2.gz LOECSSCDXGDTPJ-RDGATRHJSA-N 1 0 410.086 7.785 40 30 HKEBRO CCCCCCCC[NH+](CCCCCCCC)[C@@H](C)[C@@H](O)c1ccc(Cl)cc1 ZINC000100691172 559137969 /nfs/dbraw/zinc/13/79/69/559137969.db2.gz LOECSSCDXGDTPJ-WIOPSUGQSA-N 1 0 410.086 7.785 40 30 HKEBRO CCCCCCCC[NH+](CCCCCCCC)[C@H](C)[C@@H](O)c1ccc(Cl)cc1 ZINC000100691174 559137947 /nfs/dbraw/zinc/13/79/47/559137947.db2.gz LOECSSCDXGDTPJ-RCZVLFRGSA-N 1 0 410.086 7.785 40 30 HKEBRO CCCCCCCCCCOC(=O)C[N+](C)(C)CCO[C@H]1C[C@H]2CC[C@]1(C)C2(C)C ZINC000100730851 558782831 /nfs/dbraw/zinc/78/28/31/558782831.db2.gz PXKXUBYATLLJIS-UMFSSWHCSA-N 1 0 424.690 5.978 40 30 HKEBRO CCCCCCCCCCOC(=O)C[N+](C)(C)CCO[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C ZINC000100730853 558782877 /nfs/dbraw/zinc/78/28/77/558782877.db2.gz PXKXUBYATLLJIS-PLXFJCCSSA-N 1 0 424.690 5.978 40 30 HKEBRO CC(C)[N@H+](CC#C[C@@]1(C)CC[C@H]2[C@@H](O1)c1ccccc1OC2(C)C)Cc1ccccc1 ZINC000100744452 558805375 /nfs/dbraw/zinc/80/53/75/558805375.db2.gz LTKDFKKKYXDIAU-MPYJOUPCSA-N 1 0 417.593 5.998 40 30 HKEBRO CCCCCCCCCCCCOC(=O)C[N+](CCCC)(CCCC)CCCC ZINC000100923613 520012442 /nfs/dbraw/zinc/01/24/42/520012442.db2.gz BPGKWEKONAHTAM-UHFFFAOYSA-N 1 0 412.723 7.668 40 30 HKEBRO CCCCCCCCCCCCCCCC[N+](C)(C)CCOCCOCCCC ZINC000100923837 520003405 /nfs/dbraw/zinc/00/34/05/520003405.db2.gz LYKKJDGNMXZXBZ-UHFFFAOYSA-N 1 0 414.739 7.377 40 30 HKEBRO CCCCCCCCN(CCOC)CC[N@H+](CCCCCCCC)CCOC ZINC000100923879 559141775 /nfs/dbraw/zinc/14/17/75/559141775.db2.gz KFMWIFYBGGZMAJ-UHFFFAOYSA-N 1 0 400.692 5.604 40 30 HKEBRO CCCCCCCCCCCC[N+](C)(C)CCOCCOCCSCCCC ZINC000100923976 559141773 /nfs/dbraw/zinc/14/17/73/559141773.db2.gz YPERECZPDDQKTD-UHFFFAOYSA-N 1 0 418.752 6.550 40 30 HKEBRO CCCCCCCCCCCCCCCC[N+](C)(C)CCOCCOC(C)=O ZINC000100925336 520003318 /nfs/dbraw/zinc/00/33/18/520003318.db2.gz QRFJFPDNKAYMLO-UHFFFAOYSA-N 1 0 400.668 6.124 40 30 HKEBRO CCCCCCCCCCCCCCCC[N+](C)(C)CCOCCOCCO ZINC000100925752 520003644 /nfs/dbraw/zinc/00/36/44/520003644.db2.gz RMPCLSKWORIVCN-UHFFFAOYSA-N 1 0 402.684 5.570 40 30 HKEBRO CCCCCCCCOc1ccc(C2=[NH+]CCN2)c(OCCCCCCCC)c1 ZINC000100932680 559141987 /nfs/dbraw/zinc/14/19/87/559141987.db2.gz LYMOQFUYVLKHQX-UHFFFAOYSA-N 1 0 402.623 6.515 40 30 HKEBRO CCCCCCCCCCCCSCCOCC[N+]1(CCCC)CCOCC1 ZINC000100934608 559141983 /nfs/dbraw/zinc/14/19/83/559141983.db2.gz XFRIULADPPMOQA-UHFFFAOYSA-N 1 0 416.736 6.304 40 30 HKEBRO O/N=C1/CCCCCCCCCC[C@H]1[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1 ZINC000100964963 559142271 /nfs/dbraw/zinc/14/22/71/559142271.db2.gz HNHRLOUSSCBLKF-CKVBZJJFSA-N 1 0 406.998 5.737 40 30 HKEBRO O/N=C1/CCCCCCCCCC[C@@H]1[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1 ZINC000100964965 559142265 /nfs/dbraw/zinc/14/22/65/559142265.db2.gz HNHRLOUSSCBLKF-JSIHEXFSSA-N 1 0 406.998 5.737 40 30 HKEBRO CCCCCCC[NH+]1CCN(c2nc3ccc(Cl)cc3c(-c3ccccc3)n2)CC1 ZINC000101136743 559143565 /nfs/dbraw/zinc/14/35/65/559143565.db2.gz XAKLQBGZFRTGGB-UHFFFAOYSA-N 1 0 423.004 6.043 40 30 HKEBRO CCCCCCC[C@H]1C(=O)C[C@@H](c2ccc(OC)cc2)N[C@@H]1c1ccc(OC)cc1 ZINC000102068234 569027479 /nfs/dbraw/zinc/02/74/79/569027479.db2.gz MQYJBRIBYJJYCI-KYPHJKQUSA-N 1 0 409.570 6.025 40 30 HKEBRO CCCCCCCC[NH2+]Cc1cc(Br)cc(Br)c1OC ZINC000102561691 520035843 /nfs/dbraw/zinc/03/58/43/520035843.db2.gz NDNJEQGXFAPPNH-UHFFFAOYSA-N 1 0 407.190 5.670 40 30 HKEBRO CCCCCCCC[NH2+]Cc1ccc(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000102561716 559151047 /nfs/dbraw/zinc/15/10/47/559151047.db2.gz NHPXZAWJFNBFDL-UHFFFAOYSA-N 1 0 424.412 7.031 40 30 HKEBRO CCCCCCCC[NH2+]Cc1ccc(OCc2c(F)cccc2Cl)c(OC)c1 ZINC000102561719 559151054 /nfs/dbraw/zinc/15/10/54/559151054.db2.gz ZYASUSRPCYLVLF-UHFFFAOYSA-N 1 0 407.957 6.517 40 30 HKEBRO CCCCCCCC[NH2+]Cc1ccc(OCc2ccc(F)cc2Cl)c(OC)c1 ZINC000102561722 559151045 /nfs/dbraw/zinc/15/10/45/559151045.db2.gz KEOFNUQIBWIYHL-UHFFFAOYSA-N 1 0 407.957 6.517 40 30 HKEBRO CCCCCCCC[NH2+]Cc1ccc(OCc2c(Cl)cccc2Cl)c(OC)c1 ZINC000102561726 559151042 /nfs/dbraw/zinc/15/10/42/559151042.db2.gz LDZLXDOCCDYBNE-UHFFFAOYSA-N 1 0 424.412 7.031 40 30 HKEBRO CCCCCCCC[NH2+]Cc1cc(Cl)c(OCc2ccccc2F)c(OC)c1 ZINC000102561875 559151155 /nfs/dbraw/zinc/15/11/55/559151155.db2.gz VZDWLWSNZDQGJI-UHFFFAOYSA-N 1 0 407.957 6.517 40 30 HKEBRO CCCCCCCC[NH2+]Cc1cc(Cl)c(OCc2ccc(F)cc2)c(OC)c1 ZINC000102561879 520035222 /nfs/dbraw/zinc/03/52/22/520035222.db2.gz VMDBWCWANFSGKA-UHFFFAOYSA-N 1 0 407.957 6.517 40 30 HKEBRO CCCCCCCC[NH2+]Cc1cc(Cl)c(OCc2ccccc2Cl)c(OC)c1 ZINC000102561886 559151143 /nfs/dbraw/zinc/15/11/43/559151143.db2.gz RUOPADYVTAJGFJ-UHFFFAOYSA-N 1 0 424.412 7.031 40 30 HKEBRO CCCCCCCC[NH2+]Cc1cc(Cl)c(OCc2ccc(Cl)cc2)c(OC)c1 ZINC000102561888 559151166 /nfs/dbraw/zinc/15/11/66/559151166.db2.gz BNWGJBHEUQEPBK-UHFFFAOYSA-N 1 0 424.412 7.031 40 30 HKEBRO CCCCCCCC[NH2+]Cc1cc(Cl)c(OCc2ccccc2F)c(OCC)c1 ZINC000102561898 520035276 /nfs/dbraw/zinc/03/52/76/520035276.db2.gz IPVXAZAHGFRJQA-UHFFFAOYSA-N 1 0 421.984 6.907 40 30 HKEBRO CCCCCCCC[NH2+]Cc1cc(Cl)c(OCc2ccc(F)cc2)c(OCC)c1 ZINC000102561903 559151170 /nfs/dbraw/zinc/15/11/70/559151170.db2.gz HOGOLBPHNBCPFG-UHFFFAOYSA-N 1 0 421.984 6.907 40 30 HKEBRO CCCCCCCC[NH2+]Cc1cc(Cl)c(OCc2ccccc2)c(OCC)c1 ZINC000102561922 559151128 /nfs/dbraw/zinc/15/11/28/559151128.db2.gz KRWXVRSVMJHTOC-UHFFFAOYSA-N 1 0 403.994 6.768 40 30 HKEBRO CCCCCCCC[NH2+]Cc1cc(Br)ccc1OCc1ccc(F)cc1 ZINC000102561945 559151138 /nfs/dbraw/zinc/15/11/38/559151138.db2.gz QAYNZAPXXLDSDV-UHFFFAOYSA-N 1 0 422.382 6.617 40 30 HKEBRO CCCCCCCC[NH2+]Cc1cc(Br)ccc1OCc1ccccc1 ZINC000102561993 559151123 /nfs/dbraw/zinc/15/11/23/559151123.db2.gz IJPJRKMZSVKWOT-UHFFFAOYSA-N 1 0 404.392 6.478 40 30 HKEBRO CCCCCCCC[NH2+]Cc1ccc(OCc2ccccc2Cl)c(OCC)c1 ZINC000102562011 559151122 /nfs/dbraw/zinc/15/11/22/559151122.db2.gz XFXOOKNDOYTJJY-UHFFFAOYSA-N 1 0 403.994 6.768 40 30 HKEBRO CCCCCCCC[NH2+]Cc1ccc(OCc2ccc(Cl)cc2)c(OCC)c1 ZINC000102562015 559151141 /nfs/dbraw/zinc/15/11/41/559151141.db2.gz NGWZSTKVDZFEPA-UHFFFAOYSA-N 1 0 403.994 6.768 40 30 HKEBRO CCCCCCCC[NH2+]Cc1c(OCc2ccccc2Cl)ccc2ccccc21 ZINC000102562051 559151130 /nfs/dbraw/zinc/15/11/30/559151130.db2.gz ZFMCNZCVSLPSAR-UHFFFAOYSA-N 1 0 410.001 7.522 40 30 HKEBRO CCCCCCCC[NH2+]Cc1c(OCc2ccc(Cl)cc2)ccc2ccccc21 ZINC000102562054 559151151 /nfs/dbraw/zinc/15/11/51/559151151.db2.gz WJYJBFCGMGUSMH-UHFFFAOYSA-N 1 0 410.001 7.522 40 30 HKEBRO CCCCCCCC[NH2+]Cc1cccc(OC)c1OCc1ccc(Cl)cc1Cl ZINC000102562061 559151147 /nfs/dbraw/zinc/15/11/47/559151147.db2.gz MNAJOOGOSSTAGY-UHFFFAOYSA-N 1 0 424.412 7.031 40 30 HKEBRO CCCCCCCC[NH2+]Cc1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000102562089 559151153 /nfs/dbraw/zinc/15/11/53/559151153.db2.gz XPQNHWBAXQNPRY-UHFFFAOYSA-N 1 0 424.412 7.031 40 30 HKEBRO CCCCCCC[NH2+]Cc1ccc(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000102565150 559151162 /nfs/dbraw/zinc/15/11/62/559151162.db2.gz KDUBPABHCXWQDI-UHFFFAOYSA-N 1 0 410.385 6.641 40 30 HKEBRO CCCCCCC[NH2+]Cc1ccc(OCc2c(Cl)cccc2Cl)c(OC)c1 ZINC000102565160 520057860 /nfs/dbraw/zinc/05/78/60/520057860.db2.gz DIDQBKDUQJPLNC-UHFFFAOYSA-N 1 0 410.385 6.641 40 30 HKEBRO CCCCCCC[NH2+]Cc1cc(Br)cc(Br)c1OCC ZINC000102566601 559151135 /nfs/dbraw/zinc/15/11/35/559151135.db2.gz XPDWBIFJWUNPCF-UHFFFAOYSA-N 1 0 407.190 5.670 40 30 HKEBRO CCCCCCC[NH2+]Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl ZINC000102568143 559151126 /nfs/dbraw/zinc/15/11/26/559151126.db2.gz FMHSPGCHZGJQSP-UHFFFAOYSA-N 1 0 414.804 7.286 40 30 HKEBRO CCCCCCC[NH2+]Cc1cc(Cl)c(OCc2ccccc2Cl)c(OC)c1 ZINC000102568164 559151168 /nfs/dbraw/zinc/15/11/68/559151168.db2.gz YDMDYZUVLOSARY-UHFFFAOYSA-N 1 0 410.385 6.641 40 30 HKEBRO CCCCCCC[NH2+]Cc1cc(Cl)c(OCc2ccc(Cl)cc2)c(OC)c1 ZINC000102568168 559151156 /nfs/dbraw/zinc/15/11/56/559151156.db2.gz ZYTFPGWCGWNGSW-UHFFFAOYSA-N 1 0 410.385 6.641 40 30 HKEBRO CCCCCCC[NH2+]Cc1cc(Cl)c(OCc2ccccc2F)c(OCC)c1 ZINC000102568176 559151129 /nfs/dbraw/zinc/15/11/29/559151129.db2.gz NABIKCQDEIZGTH-UHFFFAOYSA-N 1 0 407.957 6.517 40 30 HKEBRO CCCCCCC[NH2+]Cc1cc(Cl)c(OCc2ccc(F)cc2)c(OCC)c1 ZINC000102568179 520055443 /nfs/dbraw/zinc/05/54/43/520055443.db2.gz QRGIRIIYNZIQHT-UHFFFAOYSA-N 1 0 407.957 6.517 40 30 HKEBRO CCCCCCC[NH2+]Cc1cc(Cl)c(OCc2ccccc2Cl)c(OCC)c1 ZINC000102568186 559151131 /nfs/dbraw/zinc/15/11/31/559151131.db2.gz URZJLAOXPWSHLQ-UHFFFAOYSA-N 1 0 424.412 7.031 40 30 HKEBRO CCCCCCC[NH2+]Cc1cc(Cl)c(OCc2ccc(Cl)cc2)c(OCC)c1 ZINC000102568191 559151273 /nfs/dbraw/zinc/15/12/73/559151273.db2.gz NXCMCWOJVVYZAA-UHFFFAOYSA-N 1 0 424.412 7.031 40 30 HKEBRO CCCCCCC[NH2+]Cc1cc(Br)ccc1OCc1ccccc1F ZINC000102568207 559151255 /nfs/dbraw/zinc/15/12/55/559151255.db2.gz GPTVQMUMTWKJGQ-UHFFFAOYSA-N 1 0 408.355 6.227 40 30 HKEBRO CCCCCCC[NH2+]Cc1cc(Br)ccc1OCc1ccc(F)cc1 ZINC000102568217 559151264 /nfs/dbraw/zinc/15/12/64/559151264.db2.gz MQEWVDWKOMLACI-UHFFFAOYSA-N 1 0 408.355 6.227 40 30 HKEBRO CCCCCCC[NH2+]Cc1cc(Br)ccc1OCc1ccccc1Cl ZINC000102568237 559151287 /nfs/dbraw/zinc/15/12/87/559151287.db2.gz UHMWVUALPVODEG-UHFFFAOYSA-N 1 0 424.810 6.742 40 30 HKEBRO CCCCCCC[NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000102568249 559151240 /nfs/dbraw/zinc/15/12/40/559151240.db2.gz PHZKMXNIEORQGO-UHFFFAOYSA-N 1 0 424.810 6.742 40 30 HKEBRO CCCCCCC[NH2+]Cc1ccc(OCc2ccc(Cl)cc2Cl)c(OCC)c1 ZINC000102568268 559151237 /nfs/dbraw/zinc/15/12/37/559151237.db2.gz IWPXIOPSSXRGGY-UHFFFAOYSA-N 1 0 424.412 7.031 40 30 HKEBRO CCCCCCC[NH2+]Cc1cccc(OC)c1OCc1ccc(Cl)cc1Cl ZINC000102568320 559151225 /nfs/dbraw/zinc/15/12/25/559151225.db2.gz UZUSKDDNZCFXKC-UHFFFAOYSA-N 1 0 410.385 6.641 40 30 HKEBRO CCCCCCC[NH2+]Cc1cc(Br)c(OCc2ccccc2)c(OC)c1 ZINC000102568340 520056307 /nfs/dbraw/zinc/05/63/07/520056307.db2.gz OFKCKQYWEABCJF-UHFFFAOYSA-N 1 0 420.391 6.097 40 30 HKEBRO CCCCCCC[NH2+]Cc1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000102568344 559151244 /nfs/dbraw/zinc/15/12/44/559151244.db2.gz CWMVXUCKOOITAJ-UHFFFAOYSA-N 1 0 410.385 6.641 40 30 HKEBRO CCCCCCCCCCCCCCCC[N+](C)(C)c1nc(Cl)nc(Cl)n1 ZINC000104047491 559157493 /nfs/dbraw/zinc/15/74/93/559157493.db2.gz NYBWXNWBJRBKRX-UHFFFAOYSA-N 1 0 418.477 7.227 40 30 HKEBRO CCCCCCCCCCCC[NH+](CCCC)CCCCCCCCCCCC ZINC000104061214 559157603 /nfs/dbraw/zinc/15/76/03/559157603.db2.gz AAYBEEVEVAWXAI-UHFFFAOYSA-N 1 0 409.787 9.930 40 30 HKEBRO CCCCCCCCCCCCCCCCCC(=O)NCC#CC[NH+]1CCCC1 ZINC000104082692 559157688 /nfs/dbraw/zinc/15/76/88/559157688.db2.gz XUDXTFZHGBFHMK-UHFFFAOYSA-N 1 0 404.683 6.463 40 30 HKEBRO CCCCCCCCCCCCCCCC[n+]1ccc(/C=C\c2ccccc2)cc1 ZINC000104095740 559157912 /nfs/dbraw/zinc/15/79/12/559157912.db2.gz DADCKPIJNGYQFJ-DQRAZIAOSA-N 1 0 406.678 8.626 40 30 HKEBRO CCCCCCCCCCCCCCCC[n+]1ccc(/C=C/c2ccccc2)cc1 ZINC000104095744 559157917 /nfs/dbraw/zinc/15/79/17/559157917.db2.gz DADCKPIJNGYQFJ-QURGRASLSA-N 1 0 406.678 8.626 40 30 HKEBRO CCCCCCCC(CCCCCCC)[NH2+]C[C@@H](C)OC(=O)c1ccc(N)cc1 ZINC000104098661 559157969 /nfs/dbraw/zinc/15/79/69/559157969.db2.gz ZYUISRACNUIUAJ-OAQYLSRUSA-N 1 0 404.639 6.493 40 30 HKEBRO CCCCCCCC(CCCCCCC)[NH2+]C[C@H](C)OC(=O)c1ccc(N)cc1 ZINC000104098663 559157915 /nfs/dbraw/zinc/15/79/15/559157915.db2.gz ZYUISRACNUIUAJ-NRFANRHFSA-N 1 0 404.639 6.493 40 30 HKEBRO CCCCCCCCCCCCC[NH2+]C[C@@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000104101867 559158051 /nfs/dbraw/zinc/15/80/51/559158051.db2.gz FCZKFYVSMMQHBU-HXUWFJFHSA-N 1 0 406.567 6.041 40 30 HKEBRO CCCCCCCCCCCCC[NH2+]C[C@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000104101871 559158058 /nfs/dbraw/zinc/15/80/58/559158058.db2.gz FCZKFYVSMMQHBU-FQEVSTJZSA-N 1 0 406.567 6.041 40 30 HKEBRO CCCCCCCC/C=C\CCCCCCCC(=O)NCC[N+]1(C)CCCCC1 ZINC000104122582 559158174 /nfs/dbraw/zinc/15/81/74/559158174.db2.gz ZDGZLKSNRRLPHM-KHPPLWFESA-O 1 0 407.707 6.771 40 30 HKEBRO CCCCCCCC/C=C/CCCCCCCC(=O)NCC[N+]1(C)CCCCC1 ZINC000104122586 559158118 /nfs/dbraw/zinc/15/81/18/559158118.db2.gz ZDGZLKSNRRLPHM-ZHACJKMWSA-O 1 0 407.707 6.771 40 30 HKEBRO CCCCCCCCCCCCCCCc1ccc(C(=O)C[n+]2ccccc2)cc1 ZINC000104141015 559158450 /nfs/dbraw/zinc/15/84/50/559158450.db2.gz PXOXGSUWSOFGGP-UHFFFAOYSA-N 1 0 408.650 7.491 40 30 HKEBRO CCCCCCCCCCOc1ccc(/C=[NH+]/C/C=C\c2ccc(CC)cc2)cc1 ZINC000104149494 559158462 /nfs/dbraw/zinc/15/84/62/559158462.db2.gz IZCWHUDBOZKIHM-WFJBKTOWSA-N 1 0 405.626 7.901 40 30 HKEBRO CCCCCCCCCCOc1ccc(/C=[NH+]/C/C=C/c2ccc(CC)cc2)cc1 ZINC000104149500 559158498 /nfs/dbraw/zinc/15/84/98/559158498.db2.gz IZCWHUDBOZKIHM-JLPOHZJHSA-N 1 0 405.626 7.901 40 30 HKEBRO CCCC/N=C(C(=[NH+]\CCCC)/N(CCCC)CCCC)\N(CCCC)CCCC ZINC000104152840 559158476 /nfs/dbraw/zinc/15/84/76/559158476.db2.gz JNLYNDPJNVTJSG-ZQZMJUSDSA-N 1 0 422.746 7.188 40 30 HKEBRO CCCCCCCCCCCCCCCC[N+]1(Cc2ccccc2)CCOCC1 ZINC000104171458 559158701 /nfs/dbraw/zinc/15/87/01/559158701.db2.gz AJTZLPLYIFDXSQ-UHFFFAOYSA-N 1 0 402.687 7.515 40 30 HKEBRO CCCCCCCCCCCCCCCCCC(=O)OCC[N+]1(C)CCOCC1 ZINC000104177298 559158677 /nfs/dbraw/zinc/15/86/77/559158677.db2.gz SVQQTWPONOILKK-UHFFFAOYSA-N 1 0 412.679 6.268 40 30 HKEBRO CCCCCCCCCCCCCCCCCCNc1cc(C)[nH+]c2ccc(C)cc12 ZINC000104178930 559158690 /nfs/dbraw/zinc/15/86/90/559158690.db2.gz PMAXDLKCKATPSM-UHFFFAOYSA-N 1 0 424.717 9.525 40 30 HKEBRO CCn1c2ccccc2c2ccc(/N=C\c3ccc(OCC[NH+](CC)CC)cc3)cc21 ZINC000104201774 559158904 /nfs/dbraw/zinc/15/89/04/559158904.db2.gz XRDAWQNISPXEJX-RRAHZORUSA-N 1 0 413.565 6.286 40 30 HKEBRO CCCCCCCCCCCCCCCC(=O)OC[C@H]1CCC[N+]2(C)CCCC[C@H]12 ZINC000104316682 559160293 /nfs/dbraw/zinc/16/02/93/559160293.db2.gz CLAGILMPDRRMOU-AQTMLSCTSA-N 1 0 422.718 7.420 40 30 HKEBRO CCCCCCCCCCCCCCCCCC1=[NH+]C(C)(C)CN1C(C)(C)CO ZINC000104326610 559160409 /nfs/dbraw/zinc/16/04/09/559160409.db2.gz WVQBZUKUDNIVMK-UHFFFAOYSA-N 1 0 408.715 7.512 40 30 HKEBRO CCCCCCCC/C=C\CCCCCCCC1=[NH+]C(C)(C)CN1C(C)(C)CO ZINC000104326615 559160407 /nfs/dbraw/zinc/16/04/07/559160407.db2.gz AQHHRCQYBCLIPO-YPKPFQOOSA-N 1 0 406.699 7.288 40 30 HKEBRO CCCCCCCC/C=C/CCCCCCCC1=[NH+]C(C)(C)CN1C(C)(C)CO ZINC000104326618 559160378 /nfs/dbraw/zinc/16/03/78/559160378.db2.gz AQHHRCQYBCLIPO-BUHFOSPRSA-N 1 0 406.699 7.288 40 30 HKEBRO CCCCCCCCc1ccc([C@H](O)[C@@H](C)C[N+](C)(C)C/C=C\c2ccccc2)cc1 ZINC000104333474 559160402 /nfs/dbraw/zinc/16/04/02/559160402.db2.gz ALDJIKHVKLWRTI-RDYNHBQXSA-N 1 0 422.677 7.049 40 30 HKEBRO CCCCCCCCc1ccc([C@H](O)[C@@H](C)C[N+](C)(C)C/C=C/c2ccccc2)cc1 ZINC000104333478 559160393 /nfs/dbraw/zinc/16/03/93/559160393.db2.gz ALDJIKHVKLWRTI-ZZSGQDCWSA-N 1 0 422.677 7.049 40 30 HKEBRO CCCCCCCCc1ccc([C@@H](O)[C@@H](C)C[N+](C)(C)C/C=C\c2ccccc2)cc1 ZINC000104333481 559160390 /nfs/dbraw/zinc/16/03/90/559160390.db2.gz ALDJIKHVKLWRTI-REVZEQSRSA-N 1 0 422.677 7.049 40 30 HKEBRO CCCCCCCCc1ccc([C@@H](O)[C@@H](C)C[N+](C)(C)C/C=C/c2ccccc2)cc1 ZINC000104333485 559160512 /nfs/dbraw/zinc/16/05/12/559160512.db2.gz ALDJIKHVKLWRTI-LJMGFBNHSA-N 1 0 422.677 7.049 40 30 HKEBRO CCCCCCCCCC[C@@H](C[N+](C)(C)Cc1ccccc1)[C@H](O)c1ccccc1 ZINC000104333505 559160509 /nfs/dbraw/zinc/16/05/09/559160509.db2.gz JSGIDDVOFJXXTI-WUFINQPMSA-N 1 0 410.666 7.144 40 30 HKEBRO CCCCCCCCCC[C@H](C[N+](C)(C)Cc1ccccc1)[C@H](O)c1ccccc1 ZINC000104333508 559160497 /nfs/dbraw/zinc/16/04/97/559160497.db2.gz JSGIDDVOFJXXTI-VSGBNLITSA-N 1 0 410.666 7.144 40 30 HKEBRO CCCCCCCCCC[C@@H](C[N+](C)(C)Cc1ccccc1)[C@@H](O)c1ccccc1 ZINC000104333514 559160539 /nfs/dbraw/zinc/16/05/39/559160539.db2.gz JSGIDDVOFJXXTI-NSOVKSMOSA-N 1 0 410.666 7.144 40 30 HKEBRO CCCCCCCCCC[C@H](C[N+](C)(C)Cc1ccccc1)[C@@H](O)c1ccccc1 ZINC000104333518 559160504 /nfs/dbraw/zinc/16/05/04/559160504.db2.gz JSGIDDVOFJXXTI-IZLXSDGUSA-N 1 0 410.666 7.144 40 30 HKEBRO CCCCCCCCCC[NH+]=C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1 ZINC000104342385 559160515 /nfs/dbraw/zinc/16/05/15/559160515.db2.gz GEMLALBJYTZAJC-UHFFFAOYSA-N 1 0 407.646 6.797 40 30 HKEBRO CCCCCCCCCCCCCC1=NCC[N+]1(CCO)CCc1ccccc1 ZINC000104350624 559160536 /nfs/dbraw/zinc/16/05/36/559160536.db2.gz BGTZXJJETWXMJY-UHFFFAOYSA-N 1 0 401.659 6.151 40 30 HKEBRO CCCCCCCCCCCCCC1=NCC[N+]1(CCO)CC(=O)c1ccccc1 ZINC000104352229 559160487 /nfs/dbraw/zinc/16/04/87/559160487.db2.gz JBYGIIATBIZDTK-UHFFFAOYSA-N 1 0 415.642 5.792 40 30 HKEBRO CCCCCCCCCCOC(=O)C[N+]1([C@H](CO)Cc2ccccc2)CCCCC1 ZINC000105020877 559161954 /nfs/dbraw/zinc/16/19/54/559161954.db2.gz MVWUYYXVAVUIKX-VWLOTQADSA-N 1 0 418.642 5.275 40 30 HKEBRO CCCCCCCCCCOC(=O)C[N+]1([C@@H](CO)Cc2ccccc2)CCCCC1 ZINC000105020880 559162001 /nfs/dbraw/zinc/16/20/01/559162001.db2.gz MVWUYYXVAVUIKX-RUZDIDTESA-N 1 0 418.642 5.275 40 30 HKEBRO CCCCCCC[NH2+]Cc1cc(Br)c(OCc2cccnc2)c(OC)c1 ZINC000105345453 560738241 /nfs/dbraw/zinc/73/82/41/560738241.db2.gz WRAXOIQDWXAALT-UHFFFAOYSA-N 1 0 421.379 5.492 40 30 HKEBRO CCCCCCCC[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1 ZINC000106870152 569061609 /nfs/dbraw/zinc/06/16/09/569061609.db2.gz SODZJASMCHFUMT-UHFFFAOYSA-N 1 0 420.620 8.336 40 30 HKEBRO C/C(=C/[N@H+]1CCCC[C@H]1C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118922853 559205931 /nfs/dbraw/zinc/20/59/31/559205931.db2.gz MQHJWPXWEQBQHC-DUSKIRFPSA-N 1 0 409.658 6.913 40 30 HKEBRO C/C(=C\[N@H+]1CCCC[C@@H]1C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118922854 559205895 /nfs/dbraw/zinc/20/58/95/559205895.db2.gz MQHJWPXWEQBQHC-XYQRRZLZSA-N 1 0 409.658 6.913 40 30 HKEBRO C/C(=C/[N@H+]1CCCC[C@@H]1C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118922855 559205889 /nfs/dbraw/zinc/20/58/89/559205889.db2.gz MQHJWPXWEQBQHC-SQHODEJLSA-N 1 0 409.658 6.913 40 30 HKEBRO COc1ccccc1C(=O)/C=C1/C2CC[NH+](CC2)[C@@H]1C(c1ccccc1)c1ccccc1 ZINC000210868717 569366726 /nfs/dbraw/zinc/36/67/26/569366726.db2.gz XBBNZGWNCBWFDK-NZIPGPCDSA-N 1 0 423.556 5.731 40 30 HKEBRO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+][C@H]4CCCC[C@H]4Cc4ccco4)[C@H]3C[C@@H]12 ZINC000217417938 569038910 /nfs/dbraw/zinc/03/89/10/569038910.db2.gz KBWQXZRWBYAKNJ-DGPHZZSSSA-N 1 0 411.586 5.285 40 30 HKEBRO CCCCCCCCCCOC(=O)C[N+](C)(C)CCO[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C ZINC000217478409 569281663 /nfs/dbraw/zinc/28/16/63/569281663.db2.gz PXKXUBYATLLJIS-PPJWLVRDSA-N 1 0 424.690 5.978 40 30 HKEBRO CCCCCCCCCCOC(=O)C[N+](C)(C)CCO[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C ZINC000217478498 569281607 /nfs/dbraw/zinc/28/16/07/569281607.db2.gz PXKXUBYATLLJIS-JCYRPKCISA-N 1 0 424.690 5.978 40 30 HKEBRO C=CC[N@@+](C)(C[C@H](O)COc1ccc(C(C)(C)CC(C)(C)C)cc1)C1CCCCC1 ZINC000245239855 569370346 /nfs/dbraw/zinc/37/03/46/569370346.db2.gz GETBUQMZUFEKDG-CUBQBAPOSA-N 1 0 416.670 6.105 40 30 HKEBRO C=CC[N@+](C)(C[C@H](O)COc1ccc(C(C)(C)CC(C)(C)C)cc1)C1CCCCC1 ZINC000245239857 569370371 /nfs/dbraw/zinc/37/03/71/569370371.db2.gz GETBUQMZUFEKDG-RBJSKKJNSA-N 1 0 416.670 6.105 40 30 HKEBRO C=CC[N@+](C)(C[C@@H](O)COc1ccc(C(C)(C)CC(C)(C)C)cc1)C1CCCCC1 ZINC000245239859 569370349 /nfs/dbraw/zinc/37/03/49/569370349.db2.gz GETBUQMZUFEKDG-UFHPHHKVSA-N 1 0 416.670 6.105 40 30 HKEBRO C=CC[N@@+](C)(C[C@@H](O)COc1ccc(C(C)(C)CC(C)(C)C)cc1)C1CCCCC1 ZINC000245239860 569370372 /nfs/dbraw/zinc/37/03/72/569370372.db2.gz GETBUQMZUFEKDG-YWEHKCAJSA-N 1 0 416.670 6.105 40 30 HKEBRO Cc1ccc(-c2n(C)c3ccccc3[n+]2CC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1 ZINC000253612729 569374314 /nfs/dbraw/zinc/37/43/14/569374314.db2.gz IMNDFBDCURASER-JLRUASKGSA-N 1 0 419.589 5.445 40 30 HKEBRO Cc1ccc(-c2n(C)c3ccccc3[n+]2CC(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)cc1 ZINC000253612730 569374300 /nfs/dbraw/zinc/37/43/00/569374300.db2.gz IMNDFBDCURASER-UWDQQESISA-N 1 0 419.589 5.445 40 30 HKEBRO C=C[C@]1(C)C[C@]23C[C@H]([C@@H](OC(=O)c4ccccc4)c4ccnc5ccccc54)[N@@H+]2CC[C@H]31 ZINC000253676191 569374554 /nfs/dbraw/zinc/37/45/54/569374554.db2.gz AUSOAUVQJQLTDO-MEQPPVNMSA-N 1 0 424.544 5.562 40 30 HKEBRO CCCCCCCCc1ccc(N[N+](=O)c2ccc(CCCCCCCC)cc2)cc1 ZINC000299888561 569382503 /nfs/dbraw/zinc/38/25/03/569382503.db2.gz OFYPIEJDOXRDDB-UHFFFAOYSA-N 1 0 422.657 9.418 40 30 HKEBRO CCN(Cc1ccccc1)c1ccc(C=[NH+]N(c2ccccc2)c2ccccc2)cc1 ZINC000299888797 569382498 /nfs/dbraw/zinc/38/24/98/569382498.db2.gz YBXCUOANNJNYCV-UHFFFAOYSA-N 1 0 405.545 6.885 40 30 HKEBRO CCN1C(=O)/C(=C\c2cc(C)n(-c3cc[nH+]cc3)c2C)S/C1=N/c1ccc(F)cc1 ZINC000409220864 559025628 /nfs/dbraw/zinc/02/56/28/559025628.db2.gz HBGSSOZDJUYERA-ZXOKNOEDSA-N 1 0 420.513 5.252 40 30 HKEBRO Cc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)c(C)n1-c1cc[nH+]cc1 ZINC000409250164 560702074 /nfs/dbraw/zinc/70/20/74/560702074.db2.gz MMDGHWKSRZMKCP-UDWIEESQSA-N 1 0 422.941 5.343 40 30 HKEBRO CCCCc1ccc(C[N@@H+]2CCC[C@H]2c2cccc(Nc3ncc(C#N)s3)n2)s1 ZINC000585292974 571306865 /nfs/dbraw/zinc/30/68/65/571306865.db2.gz BHYBJTVUPTWTMC-FQEVSTJZSA-N 1 0 423.611 5.895 40 30 HKEBRO CCCCc1ccc(C[N@@H+]2CCC[C@@H]2c2cccc(Nc3ncc(C#N)s3)n2)s1 ZINC000585292979 571306854 /nfs/dbraw/zinc/30/68/54/571306854.db2.gz BHYBJTVUPTWTMC-HXUWFJFHSA-N 1 0 423.611 5.895 40 30 HKEBRO N#Cc1ccc(Nc2cccc(C3CC[NH+](Cc4ccc5ccccc5c4)CC3)n2)cn1 ZINC000585293281 568747278 /nfs/dbraw/zinc/74/72/78/568747278.db2.gz DTLUQLNWERAWDM-UHFFFAOYSA-N 1 0 419.532 5.625 40 30 HKEBRO CCCCc1ccc(C[N@@H+]2CCC[C@@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)s1 ZINC000585293442 568746087 /nfs/dbraw/zinc/74/60/87/568746087.db2.gz HLJOOQVBYZJESC-JOCHJYFZSA-N 1 0 418.570 5.228 40 30 HKEBRO CCCCc1ccc(C[N@@H+]2CCC[C@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)s1 ZINC000585293445 568746702 /nfs/dbraw/zinc/74/67/02/568746702.db2.gz HLJOOQVBYZJESC-QFIPXVFZSA-N 1 0 418.570 5.228 40 30 HKEBRO CCCc1ccc(C[NH+]2CCC(c3cccc(Nc4ccc(C#N)nc4)n3)CC2)o1 ZINC000585293508 568746434 /nfs/dbraw/zinc/74/64/34/568746434.db2.gz IJBOOPYBSNWXTK-UHFFFAOYSA-N 1 0 401.514 5.017 40 30 HKEBRO N#Cc1cnc(Nc2cccc([C@H]3CCC[N@@H+]3Cc3ccc4ccccc4c3)n2)s1 ZINC000585293592 571305371 /nfs/dbraw/zinc/30/53/71/571305371.db2.gz JJRBSEOJIZLMGZ-JOCHJYFZSA-N 1 0 411.534 5.644 40 30 HKEBRO N#Cc1cnc(Nc2cccc([C@@H]3CCC[N@@H+]3Cc3ccc4ccccc4c3)n2)s1 ZINC000585293595 571305296 /nfs/dbraw/zinc/30/52/96/571305296.db2.gz JJRBSEOJIZLMGZ-QFIPXVFZSA-N 1 0 411.534 5.644 40 30 HKEBRO Cc1nc(Nc2ccc(C#N)nc2)cc([C@@H]2CCCC[N@@H+]2Cc2cccc3[nH]ccc32)n1 ZINC000585293735 568746372 /nfs/dbraw/zinc/74/63/72/568746372.db2.gz LKSNQSBWKWJBAU-DEOSSOPVSA-N 1 0 423.524 5.004 40 30 HKEBRO Cc1nc(Nc2ccc(C#N)nc2)cc([C@H]2CCCC[N@@H+]2Cc2cccc3[nH]ccc32)n1 ZINC000585293736 568746391 /nfs/dbraw/zinc/74/63/91/568746391.db2.gz LKSNQSBWKWJBAU-XMMPIXPASA-N 1 0 423.524 5.004 40 30 HKEBRO CC(C)Cc1ccc(C[N@@H+]2CCC[C@H]2c2cccc(Nc3ncc(C#N)s3)n2)s1 ZINC000585293784 571305562 /nfs/dbraw/zinc/30/55/62/571305562.db2.gz MEQHRAPXTJIUKF-FQEVSTJZSA-N 1 0 423.611 5.750 40 30 HKEBRO CC(C)Cc1ccc(C[N@@H+]2CCC[C@@H]2c2cccc(Nc3ncc(C#N)s3)n2)s1 ZINC000585293787 571305520 /nfs/dbraw/zinc/30/55/20/571305520.db2.gz MEQHRAPXTJIUKF-HXUWFJFHSA-N 1 0 423.611 5.750 40 30 HKEBRO CC(C)Cc1ccc(C[N@@H+]2CCC[C@@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)s1 ZINC000585294661 568746165 /nfs/dbraw/zinc/74/61/65/568746165.db2.gz TVYRVHDYSVBFCA-JOCHJYFZSA-N 1 0 418.570 5.084 40 30 HKEBRO CC(C)Cc1ccc(C[N@@H+]2CCC[C@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)s1 ZINC000585294662 568746427 /nfs/dbraw/zinc/74/64/27/568746427.db2.gz TVYRVHDYSVBFCA-QFIPXVFZSA-N 1 0 418.570 5.084 40 30 HKEBRO N#Cc1ccnc(Nc2nc(C3CC[NH+](Cc4ccc5[nH]ccc5c4)CC3)cs2)c1 ZINC000585294768 568746616 /nfs/dbraw/zinc/74/66/16/568746616.db2.gz JZQQLBZNRIGRBX-UHFFFAOYSA-N 1 0 414.538 5.014 40 30 HKEBRO CCCCc1ccc(C[N@@H+]2CCC[C@@H]2c2cccc(Nc3ccc(C#N)nc3)n2)s1 ZINC000585294834 568745893 /nfs/dbraw/zinc/74/58/93/568745893.db2.gz KRBVVZUFPKDRNE-HSZRJFAPSA-N 1 0 417.582 5.833 40 30 HKEBRO CCCCc1ccc(C[N@@H+]2CCC[C@H]2c2cccc(Nc3ccc(C#N)nc3)n2)s1 ZINC000585294838 568746613 /nfs/dbraw/zinc/74/66/13/568746613.db2.gz KRBVVZUFPKDRNE-QHCPKHFHSA-N 1 0 417.582 5.833 40 30 HKEBRO Cc1c2ccccc2[nH]c1C[NH+]1CCC(c2cccc(Nc3ccc(C#N)nc3)n2)CC1 ZINC000585295081 568746466 /nfs/dbraw/zinc/74/64/66/568746466.db2.gz ZJQLZMFDLOQZLE-UHFFFAOYSA-N 1 0 422.536 5.261 40 30 HKEBRO N#Cc1ccnc(Nc2nc(C3CC[NH+](Cc4cc5ccccc5[nH]4)CC3)cs2)c1 ZINC000585295121 568746040 /nfs/dbraw/zinc/74/60/40/568746040.db2.gz MMDJUJJSWFFPFO-UHFFFAOYSA-N 1 0 414.538 5.014 40 30 HKEBRO CC(C)Cc1ccc(C[N@@H+]2CCC[C@@H]2c2cccc(Nc3ccc(C#N)nc3)n2)s1 ZINC000585295139 568746586 /nfs/dbraw/zinc/74/65/86/568746586.db2.gz MVTBAQPQJKPREC-HSZRJFAPSA-N 1 0 417.582 5.689 40 30 HKEBRO CC(C)Cc1ccc(C[N@@H+]2CCC[C@H]2c2cccc(Nc3ccc(C#N)nc3)n2)s1 ZINC000585295140 568746630 /nfs/dbraw/zinc/74/66/30/568746630.db2.gz MVTBAQPQJKPREC-QHCPKHFHSA-N 1 0 417.582 5.689 40 30 HKEBRO CCCc1ccc(C[NH+]2CCC(c3csc(Nc4cc(C#N)ccn4)n3)CC2)o1 ZINC000585295403 568746708 /nfs/dbraw/zinc/74/67/08/568746708.db2.gz YHTZTFKRYHSPSB-UHFFFAOYSA-N 1 0 407.543 5.078 40 30 HKEBRO Cc1c2ccccc2[nH]c1C[N@@H+]1CCC[C@H]1c1cccc(Nc2ccc(C#N)nc2)n1 ZINC000585295438 568746678 /nfs/dbraw/zinc/74/66/78/568746678.db2.gz ZIUFWWKEMVLPAU-DEOSSOPVSA-N 1 0 408.509 5.219 40 30 HKEBRO Cc1c2ccccc2[nH]c1C[N@@H+]1CCC[C@@H]1c1cccc(Nc2ccc(C#N)nc2)n1 ZINC000585295439 568746421 /nfs/dbraw/zinc/74/64/21/568746421.db2.gz ZIUFWWKEMVLPAU-XMMPIXPASA-N 1 0 408.509 5.219 40 30 HKEBRO