smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000019877129 348073363 /nfs/dbraw/zinc/07/33/63/348073363.db2.gz NUGPANNXKFKGAI-UHFFFAOYSA-N 1 2 294.267 0.891 50 5 CCBALO Cn1c2cc([N+](=O)[O-])c(-n3cc[nH+]c3)cc2n(C)c1=O ZINC000015084134 348038498 /nfs/dbraw/zinc/03/84/98/348038498.db2.gz QMNCCVLHKZMTTG-UHFFFAOYSA-N 1 2 273.252 0.971 50 5 CCBALO O=[N+]([O-])c1ccc([C@H](O)C[NH+]2CCOCC2)cc1 ZINC000025336393 388814283 /nfs/dbraw/zinc/81/42/83/388814283.db2.gz DIRKSYGVKZZVQF-GFCCVEGCSA-N 1 2 252.270 0.960 50 5 CCBALO O=C(C[C@@H]1[NH2+]CCNC1=O)Nc1cccc([N+](=O)[O-])c1 ZINC000004702800 170001982 /nfs/dbraw/zinc/00/19/82/170001982.db2.gz RBOCNWCDURNZFQ-JTQLQIEISA-N 1 2 278.268 0.011 50 5 CCBALO Cn1c[nH+]cc1CCNC(=O)c1cc([N+](=O)[O-])ccc1N ZINC000170605216 350847955 /nfs/dbraw/zinc/84/79/55/350847955.db2.gz PHDCXMLGWCSVFB-UHFFFAOYSA-N 1 2 289.295 0.883 50 5 CCBALO CNC(=O)[C@H]1C[N@H+](Cc2cccc([N+](=O)[O-])c2C)CCO1 ZINC000184073054 189375331 /nfs/dbraw/zinc/37/53/31/189375331.db2.gz BNHUXFMCODIIJH-CYBMUJFWSA-N 1 2 293.323 0.850 50 5 CCBALO CNC(=O)[C@H]1C[N@@H+](Cc2cccc([N+](=O)[O-])c2C)CCO1 ZINC000184073054 189375332 /nfs/dbraw/zinc/37/53/32/189375332.db2.gz BNHUXFMCODIIJH-CYBMUJFWSA-N 1 2 293.323 0.850 50 5 CCBALO Cc1nn(C[NH+]2CCC(C(N)=O)CC2)c(C)c1[N+](=O)[O-] ZINC000023381874 388803903 /nfs/dbraw/zinc/80/39/03/388803903.db2.gz LMUUQHJTDFRXQP-UHFFFAOYSA-N 1 2 281.316 0.563 50 5 CCBALO O=[N+]([O-])c1ccc(N2CC[NH+](CCO)CC2)c(F)c1 ZINC000015443094 348041249 /nfs/dbraw/zinc/04/12/49/348041249.db2.gz ABLMDFNXFVHPPM-UHFFFAOYSA-N 1 2 269.276 0.848 50 5 CCBALO O=C(C[C@@H]1[NH2+]CCNC1=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000004223134 169945476 /nfs/dbraw/zinc/94/54/76/169945476.db2.gz RVIJHYPVAVITQN-JTQLQIEISA-N 1 2 278.268 0.011 50 5 CCBALO Cc1c([N+](=O)[O-])c(C(=O)N2CC[NH+](C)CC2)nn1C ZINC000054969019 348566053 /nfs/dbraw/zinc/56/60/53/348566053.db2.gz YIAUHIMHYZIHMO-UHFFFAOYSA-N 1 2 267.289 0.024 50 5 CCBALO O=[N+]([O-])c1ccc(C(=S)N2CC[NH+](CCO)CC2)cc1 ZINC000019840699 348072146 /nfs/dbraw/zinc/07/21/46/348072146.db2.gz IVTJJXGXYJLWRY-UHFFFAOYSA-N 1 2 295.364 0.880 50 5 CCBALO Cc1nn(C)c(NCC[NH+]2CCOCC2)c1[N+](=O)[O-] ZINC000036749294 348169230 /nfs/dbraw/zinc/16/92/30/348169230.db2.gz ABNLKAFMDHTBRA-UHFFFAOYSA-N 1 2 269.305 0.381 50 5 CCBALO O=[N+]([O-])c1ccc([C@@H](O)C[NH+]2CCOCC2)cc1 ZINC000025336389 388814608 /nfs/dbraw/zinc/81/46/08/388814608.db2.gz DIRKSYGVKZZVQF-LBPRGKRZSA-N 1 2 252.270 0.960 50 5 CCBALO CCOC(=O)[C@@H]([NH3+])Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000004521734 169977381 /nfs/dbraw/zinc/97/73/81/169977381.db2.gz VDFGKWYGLJURQQ-QMMMGPOBSA-N 1 2 254.242 0.733 50 5 CCBALO Cc1cccc(C(=O)NCC[NH+]2CCOCC2)c1[N+](=O)[O-] ZINC000020169613 171040430 /nfs/dbraw/zinc/04/04/30/171040430.db2.gz XLUZSYNJCSCOOD-UHFFFAOYSA-N 1 2 293.323 0.965 50 5 CCBALO COc1ccc(C(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000000117078 347939115 /nfs/dbraw/zinc/93/91/15/347939115.db2.gz SEBCMXBMRAVLDL-UHFFFAOYSA-N 1 2 279.296 0.991 50 5 CCBALO COc1nc(/C=C/[NH+](C)C)c([N+](=O)[O-])c(OC)n1 ZINC000097831222 286546476 /nfs/dbraw/zinc/54/64/76/286546476.db2.gz PIBBRKLIDJCOTC-AATRIKPKSA-N 1 2 254.246 0.934 50 5 CCBALO O=C(C[C@H]1[NH2+]CCNC1=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000004223133 347990989 /nfs/dbraw/zinc/99/09/89/347990989.db2.gz RVIJHYPVAVITQN-SNVBAGLBSA-N 1 2 278.268 0.011 50 5 CCBALO O=[N+]([O-])c1cnc(N2CCC[C@@H]2C[NH+]2CCOCC2)nc1 ZINC000160416808 285173398 /nfs/dbraw/zinc/17/33/98/285173398.db2.gz TUIZVJMVWQEWPX-LLVKDONJSA-N 1 2 293.327 0.686 50 5 CCBALO O=[N+]([O-])c1cnc(N2CCC[C@H]2C[NH+]2CCOCC2)nc1 ZINC000160416959 285173897 /nfs/dbraw/zinc/17/38/97/285173897.db2.gz TUIZVJMVWQEWPX-NSHDSACASA-N 1 2 293.327 0.686 50 5 CCBALO CNC(=O)NC(=O)C[N@H+](C)Cc1ccccc1[N+](=O)[O-] ZINC000032825440 283351352 /nfs/dbraw/zinc/35/13/52/283351352.db2.gz BQGRVNZYYDZUFI-UHFFFAOYSA-N 1 2 280.284 0.482 50 5 CCBALO CNC(=O)NC(=O)C[N@@H+](C)Cc1ccccc1[N+](=O)[O-] ZINC000032825440 283351354 /nfs/dbraw/zinc/35/13/54/283351354.db2.gz BQGRVNZYYDZUFI-UHFFFAOYSA-N 1 2 280.284 0.482 50 5 CCBALO C[NH+]1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000035989414 388837350 /nfs/dbraw/zinc/83/73/50/388837350.db2.gz WXLNVAHDEMUAMA-UHFFFAOYSA-N 1 2 285.325 0.531 50 5 CCBALO COC(=O)[C@@H]1C[C@H](Oc2ccc([N+](=O)[O-])cc2)C[NH2+]1 ZINC000014632583 348036775 /nfs/dbraw/zinc/03/67/75/348036775.db2.gz GSUROSDDZDJRLX-QWRGUYRKSA-N 1 2 266.253 0.877 50 5 CCBALO CC[NH+]1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000035880354 388837247 /nfs/dbraw/zinc/83/72/47/388837247.db2.gz RBFCSRBPYODCFY-UHFFFAOYSA-N 1 2 299.352 0.921 50 5 CCBALO O=C(C[C@H]1[NH2+]CCNC1=O)Nc1cccc([N+](=O)[O-])c1 ZINC000004702799 170001862 /nfs/dbraw/zinc/00/18/62/170001862.db2.gz RBOCNWCDURNZFQ-SNVBAGLBSA-N 1 2 278.268 0.011 50 5 CCBALO C[C@@H](CNC(=O)c1ccc([N+](=O)[O-])o1)[NH+]1CCOCC1 ZINC000046269939 175395201 /nfs/dbraw/zinc/39/52/01/175395201.db2.gz SOSLQCBIWORBCL-VIFPVBQESA-N 1 2 283.284 0.638 50 5 CCBALO C[NH+]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000035982135 290052809 /nfs/dbraw/zinc/05/28/09/290052809.db2.gz LLTMHDQEWCGGDU-UHFFFAOYSA-N 1 2 285.325 0.531 50 5 CCBALO O=C(NCC[NH+]1CCOCC1)c1cccc([N+](=O)[O-])c1 ZINC000020149720 171037757 /nfs/dbraw/zinc/03/77/57/171037757.db2.gz IPZUHHLUDMCLOW-UHFFFAOYSA-N 1 2 279.296 0.657 50 5 CCBALO O=[N+]([O-])c1cccnc1N[C@H](CO)C[NH+]1CCOCC1 ZINC000585092485 545102620 /nfs/dbraw/zinc/10/26/20/545102620.db2.gz ZVEWXVOKIPKULB-JTQLQIEISA-N 1 2 282.300 0.095 50 5 CCBALO C[C@H]1C(=O)NCC[N@H+]1CCOc1cccc([N+](=O)[O-])c1 ZINC000065605079 348723391 /nfs/dbraw/zinc/72/33/91/348723391.db2.gz SKFZLLVZAZRHOP-JTQLQIEISA-N 1 2 279.296 0.794 50 5 CCBALO C[C@H]1C(=O)NCC[N@@H+]1CCOc1cccc([N+](=O)[O-])c1 ZINC000065605079 348723393 /nfs/dbraw/zinc/72/33/93/348723393.db2.gz SKFZLLVZAZRHOP-JTQLQIEISA-N 1 2 279.296 0.794 50 5 CCBALO COc1ccc(C[N@H+](C)[C@@H](C)C(N)=O)cc1[N+](=O)[O-] ZINC000069419822 348844878 /nfs/dbraw/zinc/84/48/78/348844878.db2.gz UDELCDHYJVJFIC-QMMMGPOBSA-N 1 2 267.285 0.909 50 5 CCBALO COc1ccc(C[N@@H+](C)[C@@H](C)C(N)=O)cc1[N+](=O)[O-] ZINC000069419822 348844881 /nfs/dbraw/zinc/84/48/81/348844881.db2.gz UDELCDHYJVJFIC-QMMMGPOBSA-N 1 2 267.285 0.909 50 5 CCBALO O=C1c2cccc([N+](=O)[O-])c2CN1CC[NH+]1CCOCC1 ZINC000020386922 171176834 /nfs/dbraw/zinc/17/68/34/171176834.db2.gz KSSSHFXTTGDJNM-UHFFFAOYSA-N 1 2 291.307 0.883 50 5 CCBALO O=C(NC1CC[NH+](Cn2cc([N+](=O)[O-])cn2)CC1)C1CC1 ZINC000058167318 348622003 /nfs/dbraw/zinc/62/20/03/348622003.db2.gz LWZBPWYRHLVYIQ-UHFFFAOYSA-N 1 2 293.327 0.739 50 5 CCBALO CNC(=O)NC(=O)[C@H](C)[N@H+](C)Cc1ccccc1[N+](=O)[O-] ZINC000032825444 283362001 /nfs/dbraw/zinc/36/20/01/283362001.db2.gz ANOJQUIFXFHTSX-VIFPVBQESA-N 1 2 294.311 0.871 50 5 CCBALO CNC(=O)NC(=O)[C@H](C)[N@@H+](C)Cc1ccccc1[N+](=O)[O-] ZINC000032825444 283362002 /nfs/dbraw/zinc/36/20/02/283362002.db2.gz ANOJQUIFXFHTSX-VIFPVBQESA-N 1 2 294.311 0.871 50 5 CCBALO O=[N+]([O-])c1ccc(OC[C@H](O)C[NH+]2CCOCC2)cc1 ZINC000019789887 348070076 /nfs/dbraw/zinc/07/00/76/348070076.db2.gz ZBJXESADGOQCJE-GFCCVEGCSA-N 1 2 282.296 0.667 50 5 CCBALO COC(=O)[C@H]1CCC[N@@H+]1CCn1cc([N+](=O)[O-])cn1 ZINC000096445671 533394351 /nfs/dbraw/zinc/39/43/51/533394351.db2.gz TYSDRXUZFLDSQI-SNVBAGLBSA-N 1 2 268.273 0.429 50 5 CCBALO COC(=O)[C@H]1CCC[N@H+]1CCn1cc([N+](=O)[O-])cn1 ZINC000096445671 533394358 /nfs/dbraw/zinc/39/43/58/533394358.db2.gz TYSDRXUZFLDSQI-SNVBAGLBSA-N 1 2 268.273 0.429 50 5 CCBALO NC(=O)c1ccc(NCC[NH+]2CCOCC2)c([N+](=O)[O-])c1 ZINC000023486376 388805591 /nfs/dbraw/zinc/80/55/91/388805591.db2.gz IDNMRRMDTYDFPE-UHFFFAOYSA-N 1 2 294.311 0.438 50 5 CCBALO C[C@H](CNC(=O)c1ccc([N+](=O)[O-])o1)[NH+]1CCOCC1 ZINC000046269940 175395185 /nfs/dbraw/zinc/39/51/85/175395185.db2.gz SOSLQCBIWORBCL-SECBINFHSA-N 1 2 283.284 0.638 50 5 CCBALO O=[N+]([O-])[C@@]12C[NH2+]CN(CN(Cc3ccccc3)C1)C2 ZINC000019325572 348060216 /nfs/dbraw/zinc/06/02/16/348060216.db2.gz KJRQMNUUZYLTDG-ZDUSSCGKSA-N 1 2 262.313 0.338 50 5 CCBALO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000035832770 388837432 /nfs/dbraw/zinc/83/74/32/388837432.db2.gz SOGHFZISMOPZGY-UHFFFAOYSA-N 1 2 299.352 0.839 50 5 CCBALO Cc1ccc(C(=O)NCC[NH+]2CCOCC2)cc1[N+](=O)[O-] ZINC000020146264 171032880 /nfs/dbraw/zinc/03/28/80/171032880.db2.gz SYAXEJKLYALVLS-UHFFFAOYSA-N 1 2 293.323 0.965 50 5 CCBALO CCOC(=O)[C@H]([NH3+])Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000000156839 347940634 /nfs/dbraw/zinc/94/06/34/347940634.db2.gz VDFGKWYGLJURQQ-MRVPVSSYSA-N 1 2 254.242 0.733 50 5 CCBALO C[NH+]1CCN(c2ncnc(Cl)c2[N+](=O)[O-])CC1 ZINC000040448195 388852850 /nfs/dbraw/zinc/85/28/50/388852850.db2.gz QVRVBORXKOSPAY-UHFFFAOYSA-N 1 2 257.681 0.790 50 5 CCBALO CC[NH+]1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000035585487 172284843 /nfs/dbraw/zinc/28/48/43/172284843.db2.gz AIQYAXMCDYSBKC-UHFFFAOYSA-N 1 2 299.352 0.921 50 5 CCBALO COC(=O)[C@@H]1C[C@H](Oc2ccccc2[N+](=O)[O-])C[NH2+]1 ZINC000042783189 348295048 /nfs/dbraw/zinc/29/50/48/348295048.db2.gz NQGHUMKNXJSFDC-IUCAKERBSA-N 1 2 266.253 0.877 50 5 CCBALO COc1nc(/C=C/[NH+](C)C)nc(OC)c1[N+](=O)[O-] ZINC000054333575 348551017 /nfs/dbraw/zinc/55/10/17/348551017.db2.gz MXVSVLMETDZHDS-AATRIKPKSA-N 1 2 254.246 0.934 50 5 CCBALO O=C(C[C@@H]1[NH2+]CCNC1=O)Nc1ccccc1[N+](=O)[O-] ZINC000004565449 169984479 /nfs/dbraw/zinc/98/44/79/169984479.db2.gz GBMIVXHBGSJVEX-VIFPVBQESA-N 1 2 278.268 0.011 50 5 CCBALO O=[N+]([O-])c1ccccc1OC[C@H](O)C[NH+]1CCOCC1 ZINC000019832492 348071083 /nfs/dbraw/zinc/07/10/83/348071083.db2.gz AKSQZKFJUILAJZ-LLVKDONJSA-N 1 2 282.296 0.667 50 5 CCBALO Cc1c(C(=O)NCC[NH+]2CCOCC2)cccc1[N+](=O)[O-] ZINC000020295788 171136278 /nfs/dbraw/zinc/13/62/78/171136278.db2.gz KGHZGCVDXYARBA-UHFFFAOYSA-N 1 2 293.323 0.965 50 5 CCBALO Cc1cc(C(=O)NCC[NH+]2CCOCC2)ccc1[N+](=O)[O-] ZINC000019571558 348064818 /nfs/dbraw/zinc/06/48/18/348064818.db2.gz BEKMMZYSRNTJAV-UHFFFAOYSA-N 1 2 293.323 0.965 50 5 CCBALO CN1CC[NH+](C[C@@H](O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000009879343 170388205 /nfs/dbraw/zinc/38/82/05/170388205.db2.gz DCBGTLLKFVASFW-CYBMUJFWSA-N 1 2 265.313 0.876 50 5 CCBALO O=[N+]([O-])c1cccnc1N1CC[NH+](CCO)CC1 ZINC000019735944 348067970 /nfs/dbraw/zinc/06/79/70/348067970.db2.gz SQZXOFMVKVJHBQ-UHFFFAOYSA-N 1 2 252.274 0.104 50 5 CCBALO CN(Cc1ccc(N)[nH+]c1)c1ncc([N+](=O)[O-])cn1 ZINC000097095478 349628045 /nfs/dbraw/zinc/62/80/45/349628045.db2.gz IENCBULEYRAMAD-UHFFFAOYSA-N 1 2 260.257 0.998 50 5 CCBALO O=[N+]([O-])c1cnc2ccc(NCCn3cc[nH+]c3)nn21 ZINC000097115221 349629184 /nfs/dbraw/zinc/62/91/84/349629184.db2.gz DORQGMJIMKQANC-UHFFFAOYSA-N 1 2 273.256 0.946 50 5 CCBALO O=[N+]([O-])c1ccccc1OC[C@@H](O)C[NH+]1CCOCC1 ZINC000019832493 348070796 /nfs/dbraw/zinc/07/07/96/348070796.db2.gz AKSQZKFJUILAJZ-NSHDSACASA-N 1 2 282.296 0.667 50 5 CCBALO NC(=O)C[N@@H+]1CCCN(c2sccc2[N+](=O)[O-])CC1 ZINC000095986624 295046432 /nfs/dbraw/zinc/04/64/32/295046432.db2.gz BLWCXFIECNSBCX-UHFFFAOYSA-N 1 2 284.341 0.654 50 5 CCBALO NC(=O)C[N@H+]1CCCN(c2sccc2[N+](=O)[O-])CC1 ZINC000095986624 295046436 /nfs/dbraw/zinc/04/64/36/295046436.db2.gz BLWCXFIECNSBCX-UHFFFAOYSA-N 1 2 284.341 0.654 50 5 CCBALO COC(=O)[C@@H]1C[C@H](Oc2cccc([N+](=O)[O-])c2)C[NH2+]1 ZINC000014632582 348036575 /nfs/dbraw/zinc/03/65/75/348036575.db2.gz QTQDTXVGRHIRAP-QWRGUYRKSA-N 1 2 266.253 0.877 50 5 CCBALO CC(=O)OC[C@H]([NH3+])C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000221683353 351979917 /nfs/dbraw/zinc/97/99/17/351979917.db2.gz NJILEBGHKGZBKX-NSHDSACASA-N 1 2 282.252 0.528 50 5 CCBALO NS(=O)(=O)CC[N@@H+]1CCc2ccc([N+](=O)[O-])cc2C1 ZINC000088606788 349369402 /nfs/dbraw/zinc/36/94/02/349369402.db2.gz VPILBAFNXAYDRU-UHFFFAOYSA-N 1 2 285.325 0.241 50 5 CCBALO NS(=O)(=O)CC[N@H+]1CCc2ccc([N+](=O)[O-])cc2C1 ZINC000088606788 349369404 /nfs/dbraw/zinc/36/94/04/349369404.db2.gz VPILBAFNXAYDRU-UHFFFAOYSA-N 1 2 285.325 0.241 50 5 CCBALO C[NH+]1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000035880352 388837255 /nfs/dbraw/zinc/83/72/55/388837255.db2.gz DIVBSLFLEUQVSP-UHFFFAOYSA-N 1 2 285.325 0.531 50 5 CCBALO CN(C)C(=O)C[NH+]1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000012733658 281925830 /nfs/dbraw/zinc/92/58/30/281925830.db2.gz KUKGWJCTORSKSX-UHFFFAOYSA-N 1 2 292.339 0.805 50 5 CCBALO Cc1cc([N+](=O)[O-])nn1CC(=O)NCCCn1cc[nH+]c1 ZINC000003094540 347976518 /nfs/dbraw/zinc/97/65/18/347976518.db2.gz SMMQXBJDCUFAGJ-UHFFFAOYSA-N 1 2 292.299 0.503 50 5 CCBALO CC(C)(C(N)=O)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000052521575 348510054 /nfs/dbraw/zinc/51/00/54/348510054.db2.gz VUGWHBVWPXSHLY-UHFFFAOYSA-N 1 2 292.339 0.981 50 5 CCBALO Cc1cc(=O)c2n(cn[n+]2Cc2ccccc2[N+](=O)[O-])[nH]1 ZINC000016268888 280303486 /nfs/dbraw/zinc/30/34/86/280303486.db2.gz HLTZBJIDDSYJRZ-UHFFFAOYSA-O 1 2 286.271 0.575 50 5 CCBALO Cc1cc(O)c2n(cn[n+]2Cc2ccccc2[N+](=O)[O-])n1 ZINC000016268888 280303488 /nfs/dbraw/zinc/30/34/88/280303488.db2.gz HLTZBJIDDSYJRZ-UHFFFAOYSA-O 1 2 286.271 0.575 50 5 CCBALO O=C(NCC[NH+]1CCOCC1)c1ccccc1[N+](=O)[O-] ZINC000019805500 348071101 /nfs/dbraw/zinc/07/11/01/348071101.db2.gz SZHWVQCYJDQNFP-UHFFFAOYSA-N 1 2 279.296 0.657 50 5 CCBALO CC[N@@H+]1CCO[C@H](C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)C1 ZINC000096012020 185066024 /nfs/dbraw/zinc/06/60/24/185066024.db2.gz IMRHDTAWIBVZHY-LBPRGKRZSA-N 1 2 295.295 0.960 50 5 CCBALO CC[N@H+]1CCO[C@H](C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)C1 ZINC000096012020 185066025 /nfs/dbraw/zinc/06/60/25/185066025.db2.gz IMRHDTAWIBVZHY-LBPRGKRZSA-N 1 2 295.295 0.960 50 5 CCBALO CN(C)C(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])cn2)CC1 ZINC000012774329 348021419 /nfs/dbraw/zinc/02/14/19/348021419.db2.gz HPKUAHVCAFEEDN-UHFFFAOYSA-N 1 2 293.327 0.200 50 5 CCBALO C[NH+]1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1 ZINC000019536375 348064579 /nfs/dbraw/zinc/06/45/79/348064579.db2.gz QJXVCACSGJSKAR-UHFFFAOYSA-N 1 2 294.267 0.891 50 5 CCBALO O=[N+]([O-])c1ccc(OC[C@@H](O)C[NH+]2CCOCC2)cc1 ZINC000019789888 348070068 /nfs/dbraw/zinc/07/00/68/348070068.db2.gz ZBJXESADGOQCJE-LBPRGKRZSA-N 1 2 282.296 0.667 50 5 CCBALO CNC(=O)[C@H](C)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000057315516 348607221 /nfs/dbraw/zinc/60/72/21/348607221.db2.gz MGSHXPCTCIUJRE-NSHDSACASA-N 1 2 292.339 0.851 50 5 CCBALO COC(=O)CN1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000356120349 356707194 /nfs/dbraw/zinc/70/71/94/356707194.db2.gz KKYNMIINBVZWEM-UHFFFAOYSA-N 1 2 293.323 0.885 50 5 CCBALO C[NH+](C)C1CN(c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])C1 ZINC000089314085 282054167 /nfs/dbraw/zinc/05/41/67/282054167.db2.gz RDPIGJKZXYCAHO-UHFFFAOYSA-N 1 2 299.352 0.749 50 5 CCBALO Nc1ncnc(NCCCn2cc[nH+]c2)c1[N+](=O)[O-] ZINC000003912546 347987276 /nfs/dbraw/zinc/98/72/76/347987276.db2.gz DNDYUIIBLIVPRG-UHFFFAOYSA-N 1 2 263.261 0.666 50 5 CCBALO O=C(c1ccc([N+](=O)[O-])cc1)N1CC[NH+](CCO)CC1 ZINC000019805482 348070770 /nfs/dbraw/zinc/07/07/70/348070770.db2.gz UJNCXOXNSHNUGX-UHFFFAOYSA-N 1 2 279.296 0.345 50 5 CCBALO CC[N@H+](CC(=O)NC(N)=O)Cc1cccc([N+](=O)[O-])c1 ZINC000030967455 348121700 /nfs/dbraw/zinc/12/17/00/348121700.db2.gz NFXOFEIYWSFCPY-UHFFFAOYSA-N 1 2 280.284 0.612 50 5 CCBALO CC[N@@H+](CC(=O)NC(N)=O)Cc1cccc([N+](=O)[O-])c1 ZINC000030967455 348121702 /nfs/dbraw/zinc/12/17/02/348121702.db2.gz NFXOFEIYWSFCPY-UHFFFAOYSA-N 1 2 280.284 0.612 50 5 CCBALO C[C@@H]1C(=O)NCC[N@H+]1CCOc1cccc([N+](=O)[O-])c1 ZINC000065605075 348723347 /nfs/dbraw/zinc/72/33/47/348723347.db2.gz SKFZLLVZAZRHOP-SNVBAGLBSA-N 1 2 279.296 0.794 50 5 CCBALO C[C@@H]1C(=O)NCC[N@@H+]1CCOc1cccc([N+](=O)[O-])c1 ZINC000065605075 348723348 /nfs/dbraw/zinc/72/33/48/348723348.db2.gz SKFZLLVZAZRHOP-SNVBAGLBSA-N 1 2 279.296 0.794 50 5 CCBALO CN1CC[NH+](C[C@H](O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000009879340 170388282 /nfs/dbraw/zinc/38/82/82/170388282.db2.gz DCBGTLLKFVASFW-ZDUSSCGKSA-N 1 2 265.313 0.876 50 5 CCBALO Nc1nc(NCCCn2cc[nH+]c2)ncc1[N+](=O)[O-] ZINC000056908486 348596350 /nfs/dbraw/zinc/59/63/50/348596350.db2.gz FCWNEHXGCFUFNA-UHFFFAOYSA-N 1 2 263.261 0.666 50 5 CCBALO O=[N+]([O-])c1cccnc1N[C@@H](CO)C[NH+]1CCOCC1 ZINC000585092486 545102632 /nfs/dbraw/zinc/10/26/32/545102632.db2.gz ZVEWXVOKIPKULB-SNVBAGLBSA-N 1 2 282.300 0.095 50 5 CCBALO COc1ccc(C[N@H+](C)[C@H](C)C(N)=O)cc1[N+](=O)[O-] ZINC000069419823 348845020 /nfs/dbraw/zinc/84/50/20/348845020.db2.gz UDELCDHYJVJFIC-MRVPVSSYSA-N 1 2 267.285 0.909 50 5 CCBALO COc1ccc(C[N@@H+](C)[C@H](C)C(N)=O)cc1[N+](=O)[O-] ZINC000069419823 348845027 /nfs/dbraw/zinc/84/50/27/348845027.db2.gz UDELCDHYJVJFIC-MRVPVSSYSA-N 1 2 267.285 0.909 50 5 CCBALO CNC(=O)[C@@H]1C[N@H+](Cc2cccc([N+](=O)[O-])c2C)CCO1 ZINC000184073019 189375733 /nfs/dbraw/zinc/37/57/33/189375733.db2.gz BNHUXFMCODIIJH-ZDUSSCGKSA-N 1 2 293.323 0.850 50 5 CCBALO CNC(=O)[C@@H]1C[N@@H+](Cc2cccc([N+](=O)[O-])c2C)CCO1 ZINC000184073019 189375734 /nfs/dbraw/zinc/37/57/34/189375734.db2.gz BNHUXFMCODIIJH-ZDUSSCGKSA-N 1 2 293.323 0.850 50 5 CCBALO C[NH+]1CCN(C(=O)CSc2ccc([N+](=O)[O-])cn2)CC1 ZINC000019799419 348071214 /nfs/dbraw/zinc/07/12/14/348071214.db2.gz PDEARSXSBATTOR-UHFFFAOYSA-N 1 2 296.352 0.856 50 5 CCBALO COC(=O)[C@@H]1CCC[N@@H+]1CCn1cc([N+](=O)[O-])cn1 ZINC000096445669 230374425 /nfs/dbraw/zinc/37/44/25/230374425.db2.gz TYSDRXUZFLDSQI-JTQLQIEISA-N 1 2 268.273 0.429 50 5 CCBALO COC(=O)[C@@H]1CCC[N@H+]1CCn1cc([N+](=O)[O-])cn1 ZINC000096445669 230374426 /nfs/dbraw/zinc/37/44/26/230374426.db2.gz TYSDRXUZFLDSQI-JTQLQIEISA-N 1 2 268.273 0.429 50 5 CCBALO CN(C)C(=O)C[NH+]1CCN(c2ncccc2[N+](=O)[O-])CC1 ZINC000008204393 281925513 /nfs/dbraw/zinc/92/55/13/281925513.db2.gz KPPMATRTXUPOQY-UHFFFAOYSA-N 1 2 293.327 0.200 50 5 CCBALO NC(=O)C[N@@H+]1CCCN(c2ccc(F)cc2[N+](=O)[O-])CC1 ZINC000054389019 295046483 /nfs/dbraw/zinc/04/64/83/295046483.db2.gz IVUBHRDJJMURCM-UHFFFAOYSA-N 1 2 296.302 0.731 50 5 CCBALO NC(=O)C[N@H+]1CCCN(c2ccc(F)cc2[N+](=O)[O-])CC1 ZINC000054389019 295046485 /nfs/dbraw/zinc/04/64/85/295046485.db2.gz IVUBHRDJJMURCM-UHFFFAOYSA-N 1 2 296.302 0.731 50 5 CCBALO NC(=O)C[N@@H+]1CCCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000049321104 295046561 /nfs/dbraw/zinc/04/65/61/295046561.db2.gz GQHCRYVRKHGQBR-UHFFFAOYSA-N 1 2 278.312 0.592 50 5 CCBALO NC(=O)C[N@H+]1CCCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000049321104 295046563 /nfs/dbraw/zinc/04/65/63/295046563.db2.gz GQHCRYVRKHGQBR-UHFFFAOYSA-N 1 2 278.312 0.592 50 5 CCBALO NC(=O)C[N@@H+]1CCCN(c2ccc([N+](=O)[O-])cc2F)CC1 ZINC000053575356 348531628 /nfs/dbraw/zinc/53/16/28/348531628.db2.gz XMQGOUSQQZEQME-UHFFFAOYSA-N 1 2 296.302 0.731 50 5 CCBALO NC(=O)C[N@H+]1CCCN(c2ccc([N+](=O)[O-])cc2F)CC1 ZINC000053575356 348531630 /nfs/dbraw/zinc/53/16/30/348531630.db2.gz XMQGOUSQQZEQME-UHFFFAOYSA-N 1 2 296.302 0.731 50 5 CCBALO CC[N@@H+]1CCO[C@@H](C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)C1 ZINC000096012021 185065212 /nfs/dbraw/zinc/06/52/12/185065212.db2.gz IMRHDTAWIBVZHY-GFCCVEGCSA-N 1 2 295.295 0.960 50 5 CCBALO CC[N@H+]1CCO[C@@H](C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)C1 ZINC000096012021 185065213 /nfs/dbraw/zinc/06/52/13/185065213.db2.gz IMRHDTAWIBVZHY-GFCCVEGCSA-N 1 2 295.295 0.960 50 5 CCBALO CC(=O)N1CC[NH+](CCNc2ncccc2[N+](=O)[O-])CC1 ZINC000052129265 348505804 /nfs/dbraw/zinc/50/58/04/348505804.db2.gz WTALXPSAMYUMLF-UHFFFAOYSA-N 1 2 293.327 0.566 50 5 CCBALO C[NH+]1CCN(C(=O)C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000075260414 349029983 /nfs/dbraw/zinc/02/99/83/349029983.db2.gz BLCOSEVWNMJLRK-UHFFFAOYSA-N 1 2 277.280 0.552 50 5 CCBALO CCNC(=O)NC(=O)C[N@H+](C)Cc1ccccc1[N+](=O)[O-] ZINC000026346836 388821729 /nfs/dbraw/zinc/82/17/29/388821729.db2.gz OWRAYKCHHIQMQZ-UHFFFAOYSA-N 1 2 294.311 0.872 50 5 CCBALO CCNC(=O)NC(=O)C[N@@H+](C)Cc1ccccc1[N+](=O)[O-] ZINC000026346836 388821732 /nfs/dbraw/zinc/82/17/32/388821732.db2.gz OWRAYKCHHIQMQZ-UHFFFAOYSA-N 1 2 294.311 0.872 50 5 CCBALO Cc1nn(C)c(NC[C@H](C)[NH+]2CCOCC2)c1[N+](=O)[O-] ZINC000048558689 388892902 /nfs/dbraw/zinc/89/29/02/388892902.db2.gz QXJDIDLOTKXOGZ-VIFPVBQESA-N 1 2 283.332 0.769 50 5 CCBALO O=[N+]([O-])c1cc(C[NH+](CCO)CCO)ccc1O ZINC000004844446 170029286 /nfs/dbraw/zinc/02/92/86/170029286.db2.gz BJTWTFAZBOWXSI-UHFFFAOYSA-N 1 2 256.258 0.087 50 5 CCBALO CNC(=O)NC(=O)[C@@H](C)[N@H+](C)Cc1ccccc1[N+](=O)[O-] ZINC000032825442 388833505 /nfs/dbraw/zinc/83/35/05/388833505.db2.gz ANOJQUIFXFHTSX-SECBINFHSA-N 1 2 294.311 0.871 50 5 CCBALO CNC(=O)NC(=O)[C@@H](C)[N@@H+](C)Cc1ccccc1[N+](=O)[O-] ZINC000032825442 388833511 /nfs/dbraw/zinc/83/35/11/388833511.db2.gz ANOJQUIFXFHTSX-SECBINFHSA-N 1 2 294.311 0.871 50 5 CCBALO O=[N+]([O-])c1ccc(NCC[NH+]2CCOCC2)nc1 ZINC000019689544 348067342 /nfs/dbraw/zinc/06/73/42/348067342.db2.gz AOXFUAZFRUUPEK-UHFFFAOYSA-N 1 2 252.274 0.734 50 5 CCBALO O=C(C[C@H]1[NH2+]CCNC1=O)Nc1ccccc1[N+](=O)[O-] ZINC000004565448 347997694 /nfs/dbraw/zinc/99/76/94/347997694.db2.gz GBMIVXHBGSJVEX-SECBINFHSA-N 1 2 278.268 0.011 50 5 CCBALO O=[N+]([O-])c1ccccc1S(=O)(=O)NCCn1cc[nH+]c1 ZINC000025673143 388816397 /nfs/dbraw/zinc/81/63/97/388816397.db2.gz BUOWCGZORMLFFF-UHFFFAOYSA-N 1 2 296.308 0.770 50 5 CCBALO O=[N+]([O-])c1ccc(N2CC[NH+](CCO)CC2)c([N+](=O)[O-])c1 ZINC000019286090 285125569 /nfs/dbraw/zinc/12/55/69/285125569.db2.gz OTIKRXAYHNUNSB-UHFFFAOYSA-N 1 2 296.283 0.617 50 5 CCBALO O=[N+]([O-])c1cc(CN2CC[NH+](CCO)CC2)ccc1O ZINC000019608891 348065813 /nfs/dbraw/zinc/06/58/13/348065813.db2.gz GGSDIWVSALILEL-UHFFFAOYSA-N 1 2 281.312 0.410 50 5 CCBALO O=C(NCC[NH+]1CCOCC1)c1ccc([N+](=O)[O-])cc1 ZINC000020146067 171031708 /nfs/dbraw/zinc/03/17/08/171031708.db2.gz RQUIYXDMIFXMEA-UHFFFAOYSA-N 1 2 279.296 0.657 50 5 CCBALO CC(C)(CN1CC[NH+](CC(C)(C)[N+](=O)[O-])CC1)[N+](=O)[O-] ZINC000001689551 347960801 /nfs/dbraw/zinc/96/08/01/347960801.db2.gz PYQLJAPEWWPYND-UHFFFAOYSA-N 1 2 288.348 0.715 50 5 CCBALO Cc1cc([N+](=O)[O-])ccc1-n1nnnc1C[NH+](C)C ZINC000075286936 349030467 /nfs/dbraw/zinc/03/04/67/349030467.db2.gz HDYSYYQPWINODQ-UHFFFAOYSA-N 1 2 262.273 0.941 50 5 CCBALO O=[N+]([O-])c1ccc(OCC[NH+]2CCOCC2)nc1 ZINC000096345907 389058839 /nfs/dbraw/zinc/05/88/39/389058839.db2.gz KLJKMDQFASBUSZ-UHFFFAOYSA-N 1 2 253.258 0.701 50 5 CCBALO O=C1C[N@H+](CCCNc2ncc(F)cc2[N+](=O)[O-])CCN1 ZINC000585092802 390356790 /nfs/dbraw/zinc/35/67/90/390356790.db2.gz OFHKGUZFJPPEKK-UHFFFAOYSA-N 1 2 297.290 0.363 50 5 CCBALO O=C1C[N@@H+](CCCNc2ncc(F)cc2[N+](=O)[O-])CCN1 ZINC000585092802 390356791 /nfs/dbraw/zinc/35/67/91/390356791.db2.gz OFHKGUZFJPPEKK-UHFFFAOYSA-N 1 2 297.290 0.363 50 5 CCBALO CNC(=O)[C@@H](C)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000057315517 348607139 /nfs/dbraw/zinc/60/71/39/348607139.db2.gz MGSHXPCTCIUJRE-LLVKDONJSA-N 1 2 292.339 0.851 50 5 CCBALO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000035993518 388837791 /nfs/dbraw/zinc/83/77/91/388837791.db2.gz NDVWWGAQHOJDQB-UHFFFAOYSA-N 1 2 299.352 0.839 50 5 CCBALO Cc1nn(C)c(NC[C@@H](C)[NH+]2CCOCC2)c1[N+](=O)[O-] ZINC000048558686 388892838 /nfs/dbraw/zinc/89/28/38/388892838.db2.gz QXJDIDLOTKXOGZ-SECBINFHSA-N 1 2 283.332 0.769 50 5 CCBALO CC[NH+]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000036416739 348167383 /nfs/dbraw/zinc/16/73/83/348167383.db2.gz JFBUSGWUOXTHHF-UHFFFAOYSA-N 1 2 299.352 0.921 50 5 CCBALO