smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@H]2C(=O)c1ccc(Cl)cc1 ZINC000036322315 569763492 /nfs/dbraw/zinc/76/34/92/569763492.db2.gz PVYHLQMIDHACIG-OBZTUIKSSA-N 1 2 469.881 3.092 40 5 JGBBLO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@@H]2C(=O)c1ccc(Cl)cc1 ZINC000036322315 569763493 /nfs/dbraw/zinc/76/34/93/569763493.db2.gz PVYHLQMIDHACIG-OBZTUIKSSA-N 1 2 469.881 3.092 40 5 JGBBLO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H]3CCC[N@@H+]3[C@H](C(=O)c3ccc(Cl)cc3)[C@H]2C1=O ZINC000217580473 569880320 /nfs/dbraw/zinc/88/03/20/569880320.db2.gz ZKVONUSPGCQWCG-LMCOJAPRSA-N 1 2 469.881 3.092 40 5 JGBBLO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H]3CCC[N@H+]3[C@H](C(=O)c3ccc(Cl)cc3)[C@H]2C1=O ZINC000217580473 569880321 /nfs/dbraw/zinc/88/03/21/569880321.db2.gz ZKVONUSPGCQWCG-LMCOJAPRSA-N 1 2 469.881 3.092 40 5 JGBBLO O=[N+]([O-])c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c1 ZINC000223154417 569901286 /nfs/dbraw/zinc/90/12/86/569901286.db2.gz HJWFJJDCOYMEEE-GOTSBHOMSA-N 1 2 478.578 3.085 40 5 JGBBLO O=[N+]([O-])c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)cc1 ZINC000223154559 569901340 /nfs/dbraw/zinc/90/13/40/569901340.db2.gz LQVYVYHSETZPPN-PKTZIBPZSA-N 1 2 478.578 3.085 40 5 JGBBLO CCCOc1ccc([N+](=O)[O-])cc1[C@H]1N(C(C)=O)c2ccccc2-c2c(=O)[nH]c(SC)n[n+]21 ZINC000261362899 570167668 /nfs/dbraw/zinc/16/76/68/570167668.db2.gz NMXWXFMEOHXXEC-NRFANRHFSA-O 1 2 468.515 3.469 40 5 JGBBLO O=[N+]([O-])c1ccc(CNc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NCCCO)n2)cc1 ZINC000329071895 570184044 /nfs/dbraw/zinc/18/40/44/570184044.db2.gz ZTJTZOBDINITCW-UHFFFAOYSA-N 1 2 463.416 3.201 40 5 JGBBLO CCOc1c(Br)cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OC ZINC000408565403 570203372 /nfs/dbraw/zinc/20/33/72/570203372.db2.gz KJIPXVNCOBNORD-DFJMNXOESA-N 1 2 476.327 3.425 40 5 JGBBLO CCOc1cc(Br)c([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OC ZINC000408566115 570203577 /nfs/dbraw/zinc/20/35/77/570203577.db2.gz MVIRKOYLKXBUNN-YKLIMCMKSA-N 1 2 476.327 3.425 40 5 JGBBLO COc1ccc(NC(=O)C[NH+]2CCC(NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)c([N+](=O)[O-])c1 ZINC000012644390 195073210 /nfs/dbraw/zinc/07/32/10/195073210.db2.gz VBIKPEKLYGRCMC-UHFFFAOYSA-N 1 2 485.585 3.274 40 5 JGBBLO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@H]2C(=O)c1ccc(Cl)cc1 ZINC000009487039 555262906 /nfs/dbraw/zinc/26/29/06/555262906.db2.gz ZKVONUSPGCQWCG-NBYUQASBSA-N 1 2 469.881 3.092 40 5 JGBBLO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@@H]2C(=O)c1ccc(Cl)cc1 ZINC000009487039 555262909 /nfs/dbraw/zinc/26/29/09/555262909.db2.gz ZKVONUSPGCQWCG-NBYUQASBSA-N 1 2 469.881 3.092 40 5 JGBBLO COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H](C(=O)c2ccncc2)[C@@H](c2cccc([N+](=O)[O-])c2)C[N@@H+]1C ZINC000017112395 556217587 /nfs/dbraw/zinc/21/75/87/556217587.db2.gz ONSLGYPPXYOJSG-WPWBMXPQSA-N 1 2 458.474 3.374 40 5 JGBBLO COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H](C(=O)c2ccncc2)[C@@H](c2cccc([N+](=O)[O-])c2)C[N@H+]1C ZINC000017112395 556217589 /nfs/dbraw/zinc/21/75/89/556217589.db2.gz ONSLGYPPXYOJSG-WPWBMXPQSA-N 1 2 458.474 3.374 40 5 JGBBLO C[C@@H](CO)Nc1nc(NCc2ccc([N+](=O)[O-])cc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329060273 570183304 /nfs/dbraw/zinc/18/33/04/570183304.db2.gz WKSBSQULBWMGJQ-ZDUSSCGKSA-N 1 2 463.416 3.199 40 5 JGBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OC ZINC000408564736 570202751 /nfs/dbraw/zinc/20/27/51/570202751.db2.gz FNXDFSHFZSKXNK-JFOWBMAOSA-N 1 2 462.300 3.035 40 5 JGBBLO CCOc1cc(Br)c([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OC ZINC000408566112 570203651 /nfs/dbraw/zinc/20/36/51/570203651.db2.gz MVIRKOYLKXBUNN-XIPZIUJHSA-N 1 2 476.327 3.425 40 5 JGBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OC ZINC000408566385 570203764 /nfs/dbraw/zinc/20/37/64/570203764.db2.gz NSDHYGVWHCXDET-ZEDFQPKGSA-N 1 2 476.327 3.425 40 5 JGBBLO CC(C)C[C@@H](c1nnnn1Cc1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000013505152 519254592 /nfs/dbraw/zinc/25/45/92/519254592.db2.gz UOJCJYRCQUWIPP-NRFANRHFSA-N 1 2 479.541 3.268 40 5 JGBBLO O=C(COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)NCCCn1cc[nH+]c1 ZINC000008791869 554685181 /nfs/dbraw/zinc/68/51/81/554685181.db2.gz NKIBVJSMRVZBMR-UHFFFAOYSA-N 1 2 451.486 3.374 40 5 biogenic JGBBLO Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000104045969 569840187 /nfs/dbraw/zinc/84/01/87/569840187.db2.gz OHWMQSUALPPHJK-FLFXDLLNSA-N 1 2 480.908 3.296 40 5 JGBBLO Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000104045969 569840188 /nfs/dbraw/zinc/84/01/88/569840188.db2.gz OHWMQSUALPPHJK-FLFXDLLNSA-N 1 2 480.908 3.296 40 5 JGBBLO C[C@H](CO)Nc1nc(NCc2ccccc2[N+](=O)[O-])cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328966253 570179722 /nfs/dbraw/zinc/17/97/22/570179722.db2.gz CKIXZEFUURBGLB-CYBMUJFWSA-N 1 2 463.416 3.199 40 5 JGBBLO CCOc1c(Br)cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OC ZINC000408565404 570203327 /nfs/dbraw/zinc/20/33/27/570203327.db2.gz KJIPXVNCOBNORD-IOLVHUCKSA-N 1 2 476.327 3.425 40 5 JGBBLO COc1ccc(NC(=O)C[NH+]2CCC(NC(=O)C34CC5CC(CC(C5)C3)C4)CC2)c([N+](=O)[O-])c1 ZINC000012644387 195073231 /nfs/dbraw/zinc/07/32/31/195073231.db2.gz LOCLXFKRWJBGJM-UHFFFAOYSA-N 1 2 470.570 3.339 40 5 JGBBLO CC(C)C[C@H](c1nnnn1Cc1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000013505151 555465487 /nfs/dbraw/zinc/46/54/87/555465487.db2.gz UOJCJYRCQUWIPP-OAQYLSRUSA-N 1 2 479.541 3.268 40 5 JGBBLO COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)C[N@@H+]1C ZINC000017056308 556214437 /nfs/dbraw/zinc/21/44/37/556214437.db2.gz PELVCMHDFSMXKJ-WPWBMXPQSA-N 1 2 458.474 3.374 40 5 JGBBLO COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)C[N@H+]1C ZINC000017056308 556214440 /nfs/dbraw/zinc/21/44/40/556214440.db2.gz PELVCMHDFSMXKJ-WPWBMXPQSA-N 1 2 458.474 3.374 40 5 JGBBLO COc1cc(NC(=O)C2=C(C)[NH+]=C3N=CNN3[C@H]2c2ccc([N+](=O)[O-])cc2)c(OC)cc1Cl ZINC000408558817 570199273 /nfs/dbraw/zinc/19/92/73/570199273.db2.gz WEVHVEFYDKTQGR-IBGZPJMESA-N 1 2 470.873 3.437 40 5 JGBBLO CCOc1cc(Br)c([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OC ZINC000408566116 570203530 /nfs/dbraw/zinc/20/35/30/570203530.db2.gz MVIRKOYLKXBUNN-YLBKPBPJSA-N 1 2 476.327 3.425 40 5 JGBBLO COc1ccc(Cn2nnnc2[C@H](C(C)C)[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000013504891 555465002 /nfs/dbraw/zinc/46/50/02/555465002.db2.gz RYOZZUFKEGXWID-QFIPXVFZSA-N 1 2 451.531 3.158 40 5 JGBBLO Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@H]2[C@@H]2CCC[N@@H+]21 ZINC000104045964 569840153 /nfs/dbraw/zinc/84/01/53/569840153.db2.gz OHWMQSUALPPHJK-GSRZOBFVSA-N 1 2 480.908 3.296 40 5 JGBBLO Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@H]2[C@@H]2CCC[N@H+]21 ZINC000104045964 569840154 /nfs/dbraw/zinc/84/01/54/569840154.db2.gz OHWMQSUALPPHJK-GSRZOBFVSA-N 1 2 480.908 3.296 40 5 JGBBLO O=[N+]([O-])c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)cc1 ZINC000223154670 569901342 /nfs/dbraw/zinc/90/13/42/569901342.db2.gz LQVYVYHSETZPPN-GOTSBHOMSA-N 1 2 478.578 3.085 40 5 JGBBLO O=[N+]([O-])c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c1 ZINC000223197264 569903059 /nfs/dbraw/zinc/90/30/59/569903059.db2.gz OWAZLKHOGFXFCY-RPWUZVMVSA-N 1 2 492.605 3.475 40 5 JGBBLO O=[N+]([O-])c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)cc1 ZINC000223197544 569903078 /nfs/dbraw/zinc/90/30/78/569903078.db2.gz LSLFMWDXIYKAEN-BJKOFHAPSA-N 1 2 492.605 3.475 40 5 JGBBLO NC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2[C@H](Nc2cccc[nH+]2)n2nnc3ccccc32)CC1 ZINC000059488699 195406972 /nfs/dbraw/zinc/40/69/72/195406972.db2.gz YKRJWZPMRNGKPT-XMMPIXPASA-N 1 2 472.509 3.095 40 5 JGBBLO O=C(NC(=S)Nc1ccc(C[NH+]2CCOCC2)cc1)c1cc([N+](=O)[O-])ccc1Br ZINC000016401477 527459777 /nfs/dbraw/zinc/45/97/77/527459777.db2.gz IFMJGGZFNDIUGQ-UHFFFAOYSA-N 1 2 479.356 3.316 40 5 JGBBLO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@@H]2C1=O ZINC000035844037 569714743 /nfs/dbraw/zinc/71/47/43/569714743.db2.gz LUKHITMRTGBWBF-OETAKHSWSA-N 1 2 480.908 3.296 40 5 JGBBLO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@@H]2C1=O ZINC000035844037 569714744 /nfs/dbraw/zinc/71/47/44/569714744.db2.gz LUKHITMRTGBWBF-OETAKHSWSA-N 1 2 480.908 3.296 40 5 JGBBLO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@@H+]1[C@@H]2C(=O)c1ccc(Cl)cc1 ZINC000036322338 569763363 /nfs/dbraw/zinc/76/33/63/569763363.db2.gz ZKVONUSPGCQWCG-AFYVEPGGSA-N 1 2 469.881 3.092 40 5 JGBBLO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@H+]1[C@@H]2C(=O)c1ccc(Cl)cc1 ZINC000036322338 569763365 /nfs/dbraw/zinc/76/33/65/569763365.db2.gz ZKVONUSPGCQWCG-AFYVEPGGSA-N 1 2 469.881 3.092 40 5 JGBBLO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@]1(C(=O)Nc3c1ccc(Cl)c3C)[N@H+]1CCC[C@@H]21 ZINC000104065703 569840292 /nfs/dbraw/zinc/84/02/92/569840292.db2.gz LUKHITMRTGBWBF-ZEMPLXOASA-N 1 2 480.908 3.296 40 5 JGBBLO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@]1(C(=O)Nc3c1ccc(Cl)c3C)[N@@H+]1CCC[C@@H]21 ZINC000104065703 569840293 /nfs/dbraw/zinc/84/02/93/569840293.db2.gz LUKHITMRTGBWBF-ZEMPLXOASA-N 1 2 480.908 3.296 40 5 JGBBLO O=[N+]([O-])c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)cc1 ZINC000223154500 569901276 /nfs/dbraw/zinc/90/12/76/569901276.db2.gz LQVYVYHSETZPPN-DHIUTWEWSA-N 1 2 478.578 3.085 40 5 JGBBLO C[C@@H](CO)Nc1nc(NCc2cccc([N+](=O)[O-])c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329064254 570183528 /nfs/dbraw/zinc/18/35/28/570183528.db2.gz XIIPHKVKTMCBSA-ZDUSSCGKSA-N 1 2 463.416 3.199 40 5 JGBBLO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccc(Cl)cc1)[N@H+]1CCC[C@@H]21 ZINC000036322333 569763425 /nfs/dbraw/zinc/76/34/25/569763425.db2.gz ZKVONUSPGCQWCG-FFGOWVMKSA-N 1 2 469.881 3.092 40 5 JGBBLO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccc(Cl)cc1)[N@@H+]1CCC[C@@H]21 ZINC000036322333 569763426 /nfs/dbraw/zinc/76/34/26/569763426.db2.gz ZKVONUSPGCQWCG-FFGOWVMKSA-N 1 2 469.881 3.092 40 5 JGBBLO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2c1ccc(Cl)c2C ZINC000104065711 569840285 /nfs/dbraw/zinc/84/02/85/569840285.db2.gz LUKHITMRTGBWBF-SYSFZUQMSA-N 1 2 480.908 3.296 40 5 JGBBLO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@H+]1[C@@]21C(=O)Nc2c1ccc(Cl)c2C ZINC000104065711 569840286 /nfs/dbraw/zinc/84/02/86/569840286.db2.gz LUKHITMRTGBWBF-SYSFZUQMSA-N 1 2 480.908 3.296 40 5 JGBBLO O=[N+]([O-])c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c1 ZINC000223197197 569903063 /nfs/dbraw/zinc/90/30/63/569903063.db2.gz OWAZLKHOGFXFCY-DNQXCXABSA-N 1 2 492.605 3.475 40 5 JGBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)c(Br)cc1OC ZINC000408567812 570204111 /nfs/dbraw/zinc/20/41/11/570204111.db2.gz RLCGTBHCZLKFAM-XIPZIUJHSA-N 1 2 476.327 3.425 40 5 JGBBLO COc1cc(Br)c([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OC ZINC000408576558 570205973 /nfs/dbraw/zinc/20/59/73/570205973.db2.gz XRPJIUSLUSJBJR-ZXUICREJSA-N 1 2 462.300 3.035 40 5 JGBBLO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@H](C(=O)c3ccc(Cl)cc3)[C@@H]2C1=O ZINC000009453646 555225028 /nfs/dbraw/zinc/22/50/28/555225028.db2.gz PVYHLQMIDHACIG-NMLACTOBSA-N 1 2 469.881 3.092 40 5 JGBBLO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@H](C(=O)c3ccc(Cl)cc3)[C@@H]2C1=O ZINC000009453646 555225030 /nfs/dbraw/zinc/22/50/30/555225030.db2.gz PVYHLQMIDHACIG-NMLACTOBSA-N 1 2 469.881 3.092 40 5 JGBBLO CCOc1ccc([N+](=O)[O-])cc1[C@@H]1N(C(C)=O)c2ccccc2-c2c(=O)[nH]c(SC)n[n+]21 ZINC000261365758 570169214 /nfs/dbraw/zinc/16/92/14/570169214.db2.gz VDDHHOATOLUBRK-HXUWFJFHSA-O 1 2 454.488 3.079 40 5 JGBBLO C[C@H](CO)Nc1nc(NCc2ccc([N+](=O)[O-])cc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329060270 570183274 /nfs/dbraw/zinc/18/32/74/570183274.db2.gz WKSBSQULBWMGJQ-CYBMUJFWSA-N 1 2 463.416 3.199 40 5 JGBBLO CCOc1c(Br)cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OC ZINC000408565406 570203330 /nfs/dbraw/zinc/20/33/30/570203330.db2.gz KJIPXVNCOBNORD-ZEDFQPKGSA-N 1 2 476.327 3.425 40 5 JGBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OC ZINC000408566378 570203712 /nfs/dbraw/zinc/20/37/12/570203712.db2.gz NSDHYGVWHCXDET-IOLVHUCKSA-N 1 2 476.327 3.425 40 5 JGBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)c(Br)cc1OC ZINC000408567813 570204158 /nfs/dbraw/zinc/20/41/58/570204158.db2.gz RLCGTBHCZLKFAM-YKLIMCMKSA-N 1 2 476.327 3.425 40 5 JGBBLO O=[N+]([O-])c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)cc1 ZINC000223154615 569901347 /nfs/dbraw/zinc/90/13/47/569901347.db2.gz LQVYVYHSETZPPN-XZOQPEGZSA-N 1 2 478.578 3.085 40 5 JGBBLO O=[N+]([O-])c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)cc1 ZINC000223197493 569903053 /nfs/dbraw/zinc/90/30/53/569903053.db2.gz LSLFMWDXIYKAEN-RPWUZVMVSA-N 1 2 492.605 3.475 40 5 JGBBLO O=[N+]([O-])c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c1 ZINC000223197371 569903066 /nfs/dbraw/zinc/90/30/66/569903066.db2.gz OWAZLKHOGFXFCY-ZEQRLZLVSA-N 1 2 492.605 3.475 40 5 JGBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)c(Br)cc1OC ZINC000408567815 570204121 /nfs/dbraw/zinc/20/41/21/570204121.db2.gz RLCGTBHCZLKFAM-ZFNNKGNGSA-N 1 2 476.327 3.425 40 5 JGBBLO COc1cc(Br)c([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OC ZINC000408576552 570205944 /nfs/dbraw/zinc/20/59/44/570205944.db2.gz XRPJIUSLUSJBJR-GKOWETKXSA-N 1 2 462.300 3.035 40 5 JGBBLO O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NCc1ccccc1-n1cc[nH+]c1 ZINC000022429817 526703009 /nfs/dbraw/zinc/70/30/09/526703009.db2.gz HWRRTQUAIFTZMF-UHFFFAOYSA-N 1 2 491.529 3.292 40 5 JGBBLO O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NCc1ccc(-n2cc[nH+]c2)cc1 ZINC000020458165 526703138 /nfs/dbraw/zinc/70/31/38/526703138.db2.gz UGSWDFMZXGXMAJ-UHFFFAOYSA-N 1 2 491.529 3.292 40 5 JGBBLO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccc(Cl)cc1)[N@H+]1CCC[C@@H]21 ZINC000009348860 555115245 /nfs/dbraw/zinc/11/52/45/555115245.db2.gz PVYHLQMIDHACIG-QLIIJSOBSA-N 1 2 469.881 3.092 40 5 JGBBLO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccc(Cl)cc1)[N@@H+]1CCC[C@@H]21 ZINC000009348860 555115248 /nfs/dbraw/zinc/11/52/48/555115248.db2.gz PVYHLQMIDHACIG-QLIIJSOBSA-N 1 2 469.881 3.092 40 5 JGBBLO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@@H+]1[C@@H]2C(=O)c1ccc(Cl)cc1 ZINC000036322318 569763413 /nfs/dbraw/zinc/76/34/13/569763413.db2.gz PVYHLQMIDHACIG-XLNTUCKNSA-N 1 2 469.881 3.092 40 5 JGBBLO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@H+]1[C@@H]2C(=O)c1ccc(Cl)cc1 ZINC000036322318 569763414 /nfs/dbraw/zinc/76/34/14/569763414.db2.gz PVYHLQMIDHACIG-XLNTUCKNSA-N 1 2 469.881 3.092 40 5 JGBBLO CCOc1ccc([N+](=O)[O-])cc1[C@H]1N(C(C)=O)c2ccccc2-c2c(=O)[nH]c(SC)n[n+]21 ZINC000261365757 570169230 /nfs/dbraw/zinc/16/92/30/570169230.db2.gz VDDHHOATOLUBRK-FQEVSTJZSA-O 1 2 454.488 3.079 40 5 JGBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OC ZINC000408564738 570202817 /nfs/dbraw/zinc/20/28/17/570202817.db2.gz FNXDFSHFZSKXNK-URVZTXAQSA-N 1 2 462.300 3.035 40 5 JGBBLO CCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000261365211 570168953 /nfs/dbraw/zinc/16/89/53/570168953.db2.gz QTBSOGVSWDXQHG-OAQYLSRUSA-O 1 2 482.498 3.189 40 5 JGBBLO O=[N+]([O-])c1cccc(CNc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NCCCO)n2)c1 ZINC000329026282 570182179 /nfs/dbraw/zinc/18/21/79/570182179.db2.gz PLPONMFEDRJYNK-UHFFFAOYSA-N 1 2 463.416 3.201 40 5 JGBBLO O=[N+]([O-])c1ccccc1CNc1cc(-c2cccc(OC(F)(F)F)c2)[nH+]c(NCCCO)n1 ZINC000329067285 570183717 /nfs/dbraw/zinc/18/37/17/570183717.db2.gz YHKFVYIXUWTPDQ-UHFFFAOYSA-N 1 2 463.416 3.201 40 5 JGBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OC ZINC000408564737 570202760 /nfs/dbraw/zinc/20/27/60/570202760.db2.gz FNXDFSHFZSKXNK-KZWRENGVSA-N 1 2 462.300 3.035 40 5 JGBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)c(Br)cc1OC ZINC000408567814 570204167 /nfs/dbraw/zinc/20/41/67/570204167.db2.gz RLCGTBHCZLKFAM-YLBKPBPJSA-N 1 2 476.327 3.425 40 5 JGBBLO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@H](C(=O)c3ccc(Cl)cc3)[C@@H]2C1=O ZINC000009487043 555262836 /nfs/dbraw/zinc/26/28/36/555262836.db2.gz ZKVONUSPGCQWCG-MDNKFWRPSA-N 1 2 469.881 3.092 40 5 JGBBLO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@H](C(=O)c3ccc(Cl)cc3)[C@@H]2C1=O ZINC000009487043 555262838 /nfs/dbraw/zinc/26/28/38/555262838.db2.gz ZKVONUSPGCQWCG-MDNKFWRPSA-N 1 2 469.881 3.092 40 5 JGBBLO COc1ccccc1N1CC[NH+](CCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccn2)CC1 ZINC000013736680 562985958 /nfs/dbraw/zinc/98/59/58/562985958.db2.gz QWAMQPRHXWOEJC-UHFFFAOYSA-N 1 2 461.522 3.467 40 5 JGBBLO NC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2[C@@H](Nc2cccc[nH+]2)n2nnc3ccccc32)CC1 ZINC000059488698 569605594 /nfs/dbraw/zinc/60/55/94/569605594.db2.gz YKRJWZPMRNGKPT-DEOSSOPVSA-N 1 2 472.509 3.095 40 5 JGBBLO O=[N+]([O-])c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)cc1 ZINC000223197597 569903096 /nfs/dbraw/zinc/90/30/96/569903096.db2.gz LSLFMWDXIYKAEN-ZEQRLZLVSA-N 1 2 492.605 3.475 40 5 JGBBLO CCOc1c(Br)cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OC ZINC000408565405 570203302 /nfs/dbraw/zinc/20/33/02/570203302.db2.gz KJIPXVNCOBNORD-PTMPUTRESA-N 1 2 476.327 3.425 40 5 JGBBLO O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCc1ccc(-n2cc[nH+]c2)cc1 ZINC000022429735 526704708 /nfs/dbraw/zinc/70/47/08/526704708.db2.gz JOYHTHPMCRKIQB-UHFFFAOYSA-N 1 2 491.529 3.292 40 5 JGBBLO Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(CCc2[nH]c3ccccc3[nH+]2)n1C ZINC000006302299 554530129 /nfs/dbraw/zinc/53/01/29/554530129.db2.gz MTMNYONBDJHBKT-UHFFFAOYSA-N 1 2 451.512 3.424 40 5 JGBBLO CCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000261365210 570168970 /nfs/dbraw/zinc/16/89/70/570168970.db2.gz QTBSOGVSWDXQHG-NRFANRHFSA-O 1 2 482.498 3.189 40 5 JGBBLO COc1cc(NC(=O)C2=C(C)[NH+]=C3N=CNN3[C@@H]2c2ccc([N+](=O)[O-])cc2)c(OC)cc1Cl ZINC000408558818 570199336 /nfs/dbraw/zinc/19/93/36/570199336.db2.gz WEVHVEFYDKTQGR-LJQANCHMSA-N 1 2 470.873 3.437 40 5 JGBBLO CCOc1cc(Br)c([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OC ZINC000408566117 570203576 /nfs/dbraw/zinc/20/35/76/570203576.db2.gz MVIRKOYLKXBUNN-ZFNNKGNGSA-N 1 2 476.327 3.425 40 5 JGBBLO O=C(C[NH+]1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1)Nc1ccccc1[N+](=O)[O-] ZINC000012644376 195073084 /nfs/dbraw/zinc/07/30/84/195073084.db2.gz NGSYUKVDLSFKFU-UHFFFAOYSA-N 1 2 455.559 3.266 40 5 JGBBLO COc1ccc(Cn2nnnc2[C@@H](C(C)C)[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000013504890 555464979 /nfs/dbraw/zinc/46/49/79/555464979.db2.gz RYOZZUFKEGXWID-JOCHJYFZSA-N 1 2 451.531 3.158 40 5 JGBBLO Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000035843337 569714330 /nfs/dbraw/zinc/71/43/30/569714330.db2.gz OHWMQSUALPPHJK-XMODTWTHSA-N 1 2 480.908 3.296 40 5 JGBBLO Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@H]2[C@H]2CCC[N@H+]21 ZINC000035843337 569714332 /nfs/dbraw/zinc/71/43/32/569714332.db2.gz OHWMQSUALPPHJK-XMODTWTHSA-N 1 2 480.908 3.296 40 5 JGBBLO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H]3CCC[N@@H+]3[C@H](C(=O)c3ccc(Cl)cc3)[C@H]2C1=O ZINC000217579061 569880308 /nfs/dbraw/zinc/88/03/08/569880308.db2.gz PVYHLQMIDHACIG-XCLNPWKQSA-N 1 2 469.881 3.092 40 5 JGBBLO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H]3CCC[N@H+]3[C@H](C(=O)c3ccc(Cl)cc3)[C@H]2C1=O ZINC000217579061 569880309 /nfs/dbraw/zinc/88/03/09/569880309.db2.gz PVYHLQMIDHACIG-XCLNPWKQSA-N 1 2 469.881 3.092 40 5 JGBBLO O=[N+]([O-])c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)cc1 ZINC000223197447 569903007 /nfs/dbraw/zinc/90/30/07/569903007.db2.gz LSLFMWDXIYKAEN-DNQXCXABSA-N 1 2 492.605 3.475 40 5 JGBBLO S=C(Nc1ccc2nc3cc4c(cc3nc2c1)OCCO4)N1CCN(c2cccc[nH+]2)CC1 ZINC000408995127 570095284 /nfs/dbraw/zinc/09/52/84/570095284.db2.gz JHUCDXKDXXASDK-UHFFFAOYSA-N 1 2 458.547 3.468 40 5 JGBBLO C[C@@H](CO)Nc1nc(NCc2ccccc2[N+](=O)[O-])cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328966254 570179676 /nfs/dbraw/zinc/17/96/76/570179676.db2.gz CKIXZEFUURBGLB-ZDUSSCGKSA-N 1 2 463.416 3.199 40 5 JGBBLO O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCc1ccccc1-n1cc[nH+]c1 ZINC000020491915 526705091 /nfs/dbraw/zinc/70/50/91/526705091.db2.gz LKCAQTBBZSKORH-UHFFFAOYSA-N 1 2 491.529 3.292 40 5 JGBBLO O=C(NC(=S)Nc1ccc(C[NH+]2CCOCC2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000014271336 555765790 /nfs/dbraw/zinc/76/57/90/555765790.db2.gz AVGVIDHHCQPZJC-UHFFFAOYSA-N 1 2 469.567 3.154 40 5 JGBBLO COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H](C(=O)c2ccccn2)[C@@H](c2cccc([N+](=O)[O-])c2)C[N@@H+]1C ZINC000017045417 556210708 /nfs/dbraw/zinc/21/07/08/556210708.db2.gz NQCFJWSGJWKHTC-MOADCYBESA-N 1 2 458.474 3.374 40 5 JGBBLO COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H](C(=O)c2ccccn2)[C@@H](c2cccc([N+](=O)[O-])c2)C[N@H+]1C ZINC000017045417 556210710 /nfs/dbraw/zinc/21/07/10/556210710.db2.gz NQCFJWSGJWKHTC-MOADCYBESA-N 1 2 458.474 3.374 40 5 JGBBLO O=[N+]([O-])c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c1 ZINC000223154253 569901323 /nfs/dbraw/zinc/90/13/23/569901323.db2.gz HJWFJJDCOYMEEE-DHIUTWEWSA-N 1 2 478.578 3.085 40 5 JGBBLO O=[N+]([O-])c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c1 ZINC000223197318 569903061 /nfs/dbraw/zinc/90/30/61/569903061.db2.gz OWAZLKHOGFXFCY-BJKOFHAPSA-N 1 2 492.605 3.475 40 5 JGBBLO C[C@H](CO)Nc1nc(NCc2cccc([N+](=O)[O-])c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329064251 570183552 /nfs/dbraw/zinc/18/35/52/570183552.db2.gz XIIPHKVKTMCBSA-CYBMUJFWSA-N 1 2 463.416 3.199 40 5 JGBBLO COc1cc(Br)c([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OC ZINC000408576556 570205941 /nfs/dbraw/zinc/20/59/41/570205941.db2.gz XRPJIUSLUSJBJR-YMUVEIQISA-N 1 2 462.300 3.035 40 5 JGBBLO COc1cc(Br)c([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OC ZINC000408576554 570205986 /nfs/dbraw/zinc/20/59/86/570205986.db2.gz XRPJIUSLUSJBJR-IEHOFBCGSA-N 1 2 462.300 3.035 40 5 JGBBLO O=[N+]([O-])c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c1 ZINC000223154311 569901292 /nfs/dbraw/zinc/90/12/92/569901292.db2.gz HJWFJJDCOYMEEE-PKTZIBPZSA-N 1 2 478.578 3.085 40 5 JGBBLO O=[N+]([O-])c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c1 ZINC000223154367 569901327 /nfs/dbraw/zinc/90/13/27/569901327.db2.gz HJWFJJDCOYMEEE-XZOQPEGZSA-N 1 2 478.578 3.085 40 5 JGBBLO CCCOc1ccc([N+](=O)[O-])cc1[C@@H]1N(C(C)=O)c2ccccc2-c2c(=O)[nH]c(SC)n[n+]21 ZINC000261362901 570167755 /nfs/dbraw/zinc/16/77/55/570167755.db2.gz NMXWXFMEOHXXEC-OAQYLSRUSA-O 1 2 468.515 3.469 40 5 JGBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OC ZINC000408564739 570202804 /nfs/dbraw/zinc/20/28/04/570202804.db2.gz FNXDFSHFZSKXNK-ZMDAGSBUSA-N 1 2 462.300 3.035 40 5 JGBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OC ZINC000408566375 570203732 /nfs/dbraw/zinc/20/37/32/570203732.db2.gz NSDHYGVWHCXDET-DFJMNXOESA-N 1 2 476.327 3.425 40 5 JGBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OC ZINC000408566382 570203778 /nfs/dbraw/zinc/20/37/78/570203778.db2.gz NSDHYGVWHCXDET-PTMPUTRESA-N 1 2 476.327 3.425 40 5 JGBBLO