smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC)c1cc(C)c2cc(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)ccc2[nH+]1 ZINC000004757322 570963440 /nfs/dbraw/zinc/96/34/40/570963440.db2.gz HVIJFBIXGDKERJ-UHFFFAOYSA-N 1 2 392.459 4.858 50 5 GJBALO O=C(Nc1cc(Cl)ccc1Cl)[C@H]1CCC[N@H+]1Cc1ccc([N+](=O)[O-])cc1 ZINC000026604983 570387687 /nfs/dbraw/zinc/38/76/87/570387687.db2.gz MYPMPORVARYPRX-QGZVFWFLSA-N 1 2 394.258 4.505 50 5 GJBALO O=C(Nc1cc(Cl)ccc1Cl)[C@H]1CCC[N@@H+]1Cc1ccc([N+](=O)[O-])cc1 ZINC000026604983 570387689 /nfs/dbraw/zinc/38/76/89/570387689.db2.gz MYPMPORVARYPRX-QGZVFWFLSA-N 1 2 394.258 4.505 50 5 GJBALO O=[N+]([O-])c1cccc([C@@H]2c3cccn3CCC[N@H+]2Cc2ccc(F)c(F)c2)c1 ZINC000036347318 570628820 /nfs/dbraw/zinc/62/88/20/570628820.db2.gz FMTKTFKIYIKYLT-OAQYLSRUSA-N 1 2 383.398 4.670 50 5 GJBALO O=[N+]([O-])c1cccc([C@@H]2c3cccn3CCC[N@@H+]2Cc2ccc(F)c(F)c2)c1 ZINC000036347318 570628822 /nfs/dbraw/zinc/62/88/22/570628822.db2.gz FMTKTFKIYIKYLT-OAQYLSRUSA-N 1 2 383.398 4.670 50 5 GJBALO O=[N+]([O-])c1ccccc1N1CCC(c2[nH]cc(-c3ccc(F)c(F)c3)[nH+]2)CC1 ZINC000058956114 136155711 /nfs/dbraw/zinc/15/57/11/136155711.db2.gz PFEUAGRQAFDRLJ-UHFFFAOYSA-N 1 2 384.386 4.647 50 5 GJBALO Cc1cc(N2CCC(C)CC2)[nH+]c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc12 ZINC000004757635 204074862 /nfs/dbraw/zinc/07/48/62/204074862.db2.gz WPBDCBHPRVFQMY-UHFFFAOYSA-N 1 2 394.431 4.533 50 5 GJBALO CC(C)[N@H+](Cc1ccc(N2CCC[C@H]2C)nc1)Cc1c(F)cccc1[N+](=O)[O-] ZINC000089929877 211187372 /nfs/dbraw/zinc/18/73/72/211187372.db2.gz QHEMZVLFCZKFPQ-MRXNPFEDSA-N 1 2 386.471 4.528 50 5 GJBALO CC(C)[N@@H+](Cc1ccc(N2CCC[C@H]2C)nc1)Cc1c(F)cccc1[N+](=O)[O-] ZINC000089929877 211187373 /nfs/dbraw/zinc/18/73/73/211187373.db2.gz QHEMZVLFCZKFPQ-MRXNPFEDSA-N 1 2 386.471 4.528 50 5 GJBALO Cn1cc[nH+]c1[C@@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1F ZINC000012558664 570861114 /nfs/dbraw/zinc/86/11/14/570861114.db2.gz WNFHLUSKKDGASJ-INIZCTEOSA-N 1 2 394.328 4.688 50 5 GJBALO O=[N+]([O-])c1ccccc1SNc1cc(C(F)(F)F)ccc1-n1cc[nH+]c1 ZINC000012559742 570861699 /nfs/dbraw/zinc/86/16/99/570861699.db2.gz QVATVWSRYYHHMS-UHFFFAOYSA-N 1 2 380.351 4.919 50 5 GJBALO O=[N+]([O-])c1cccc(C[N@@H+]2CCCn3cccc3[C@H]2c2cccc(F)c2F)c1 ZINC000037523166 571024515 /nfs/dbraw/zinc/02/45/15/571024515.db2.gz XYUPHGQXEUVQOD-OAQYLSRUSA-N 1 2 383.398 4.670 50 5 GJBALO O=[N+]([O-])c1cccc(C[N@H+]2CCCn3cccc3[C@H]2c2cccc(F)c2F)c1 ZINC000037523166 571024517 /nfs/dbraw/zinc/02/45/17/571024517.db2.gz XYUPHGQXEUVQOD-OAQYLSRUSA-N 1 2 383.398 4.670 50 5 GJBALO O=C(Nc1ccc(Cl)cc1Cl)[C@H]1CCC[N@H+]1Cc1ccccc1[N+](=O)[O-] ZINC000032825477 206093414 /nfs/dbraw/zinc/09/34/14/206093414.db2.gz MYGJADKHBYRLRN-QGZVFWFLSA-N 1 2 394.258 4.505 50 5 GJBALO O=C(Nc1ccc(Cl)cc1Cl)[C@H]1CCC[N@@H+]1Cc1ccccc1[N+](=O)[O-] ZINC000032825477 206093415 /nfs/dbraw/zinc/09/34/15/206093415.db2.gz MYGJADKHBYRLRN-QGZVFWFLSA-N 1 2 394.258 4.505 50 5 GJBALO Cc1cc(N2CC[C@@H](C)C[C@H]2c2ccco2)nc(-c2cccc([N+](=O)[O-])c2)[nH+]1 ZINC000107506907 570974389 /nfs/dbraw/zinc/97/43/89/570974389.db2.gz YXMCXUFXDRFOAV-KDOFPFPSSA-N 1 2 378.432 4.931 50 5 GJBALO O=[N+]([O-])c1ccc2sc(SCc3cn4cc(Cl)ccc4[nH+]3)nc2c1 ZINC000001006276 209288316 /nfs/dbraw/zinc/28/83/16/209288316.db2.gz IDFJSYSKJXGTJA-UHFFFAOYSA-N 1 2 376.850 4.798 50 5 GJBALO Cc1cccc([N+](=O)[O-])c1NC(=O)C[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000005950860 570808277 /nfs/dbraw/zinc/80/82/77/570808277.db2.gz AQXOEVWTCCCLMM-UHFFFAOYSA-N 1 2 389.455 4.544 50 5 GJBALO CC(C)[N@H+](Cc1ccc(N2CCC[C@@H]2C)nc1)Cc1c(F)cccc1[N+](=O)[O-] ZINC000089929878 211187643 /nfs/dbraw/zinc/18/76/43/211187643.db2.gz QHEMZVLFCZKFPQ-INIZCTEOSA-N 1 2 386.471 4.528 50 5 GJBALO CC(C)[N@@H+](Cc1ccc(N2CCC[C@@H]2C)nc1)Cc1c(F)cccc1[N+](=O)[O-] ZINC000089929878 211187644 /nfs/dbraw/zinc/18/76/44/211187644.db2.gz QHEMZVLFCZKFPQ-INIZCTEOSA-N 1 2 386.471 4.528 50 5 GJBALO O=C(Nc1cc(Cl)ccc1Cl)[C@@H]1CCC[N@H+]1Cc1ccc([N+](=O)[O-])cc1 ZINC000026604980 570387579 /nfs/dbraw/zinc/38/75/79/570387579.db2.gz MYPMPORVARYPRX-KRWDZBQOSA-N 1 2 394.258 4.505 50 5 GJBALO O=C(Nc1cc(Cl)ccc1Cl)[C@@H]1CCC[N@@H+]1Cc1ccc([N+](=O)[O-])cc1 ZINC000026604980 570387582 /nfs/dbraw/zinc/38/75/82/570387582.db2.gz MYPMPORVARYPRX-KRWDZBQOSA-N 1 2 394.258 4.505 50 5 GJBALO O=[N+]([O-])c1ccccc1C[N@@H+]1CCCn2cccc2[C@@H]1c1cccc(F)c1F ZINC000037522503 205027867 /nfs/dbraw/zinc/02/78/67/205027867.db2.gz NYLOSNDJVXHPFJ-NRFANRHFSA-N 1 2 383.398 4.670 50 5 GJBALO O=[N+]([O-])c1ccccc1C[N@H+]1CCCn2cccc2[C@@H]1c1cccc(F)c1F ZINC000037522503 205027869 /nfs/dbraw/zinc/02/78/69/205027869.db2.gz NYLOSNDJVXHPFJ-NRFANRHFSA-N 1 2 383.398 4.670 50 5 GJBALO C[C@@H]([NH2+]Cc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccc(Cl)cc1Cl ZINC000057525057 205159113 /nfs/dbraw/zinc/15/91/13/205159113.db2.gz RNZAUXMSTROMLU-SNVBAGLBSA-N 1 2 383.231 4.619 50 5 GJBALO O=C(c1ccccc1)c1ccc(Oc2ccc(-n3cc[nH+]c3)cc2)c([N+](=O)[O-])c1 ZINC000006657567 570521792 /nfs/dbraw/zinc/52/17/92/570521792.db2.gz DTTFLNUIWWQMCD-UHFFFAOYSA-N 1 2 385.379 4.804 50 5 GJBALO Cn1cc[nH+]c1[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1F ZINC000012558666 570861060 /nfs/dbraw/zinc/86/10/60/570861060.db2.gz WNFHLUSKKDGASJ-MRXNPFEDSA-N 1 2 394.328 4.688 50 5 GJBALO O=[N+]([O-])c1cccc(C[N@@H+]2CCCn3cccc3[C@@H]2c2ccc(F)cc2F)c1 ZINC000036348163 205012477 /nfs/dbraw/zinc/01/24/77/205012477.db2.gz KUNANQMXVCRIBA-NRFANRHFSA-N 1 2 383.398 4.670 50 5 GJBALO O=[N+]([O-])c1cccc(C[N@H+]2CCCn3cccc3[C@@H]2c2ccc(F)cc2F)c1 ZINC000036348163 205012482 /nfs/dbraw/zinc/01/24/82/205012482.db2.gz KUNANQMXVCRIBA-NRFANRHFSA-N 1 2 383.398 4.670 50 5 GJBALO O=[N+]([O-])c1cccc(C[N@@H+]2CCCn3cccc3[C@@H]2c2cccc(F)c2F)c1 ZINC000037523165 205027680 /nfs/dbraw/zinc/02/76/80/205027680.db2.gz XYUPHGQXEUVQOD-NRFANRHFSA-N 1 2 383.398 4.670 50 5 GJBALO O=[N+]([O-])c1cccc(C[N@H+]2CCCn3cccc3[C@@H]2c2cccc(F)c2F)c1 ZINC000037523165 205027684 /nfs/dbraw/zinc/02/76/84/205027684.db2.gz XYUPHGQXEUVQOD-NRFANRHFSA-N 1 2 383.398 4.670 50 5 GJBALO O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CCC[N@H+]1Cc1ccc([N+](=O)[O-])cc1 ZINC000026460252 570327563 /nfs/dbraw/zinc/32/75/63/570327563.db2.gz YXOQWJJFYWVAJQ-KRWDZBQOSA-N 1 2 394.258 4.505 50 5 GJBALO O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CCC[N@@H+]1Cc1ccc([N+](=O)[O-])cc1 ZINC000026460252 570327566 /nfs/dbraw/zinc/32/75/66/570327566.db2.gz YXOQWJJFYWVAJQ-KRWDZBQOSA-N 1 2 394.258 4.505 50 5 GJBALO Cn1cc[nH+]c1[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cccc(F)c1 ZINC000012551196 204422073 /nfs/dbraw/zinc/42/20/73/204422073.db2.gz NVVSPFIZNVFULF-MRXNPFEDSA-N 1 2 394.328 4.688 50 5 GJBALO O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CCC[N@H+]1Cc1ccccc1[N+](=O)[O-] ZINC000032825475 206091868 /nfs/dbraw/zinc/09/18/68/206091868.db2.gz MYGJADKHBYRLRN-KRWDZBQOSA-N 1 2 394.258 4.505 50 5 GJBALO O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CCC[N@@H+]1Cc1ccccc1[N+](=O)[O-] ZINC000032825475 206091873 /nfs/dbraw/zinc/09/18/73/206091873.db2.gz MYGJADKHBYRLRN-KRWDZBQOSA-N 1 2 394.258 4.505 50 5 GJBALO O=C(CSc1nc2ccccc2c2[nH+]c3ccccc3n21)NC1CCCCC1 ZINC000002869153 570313593 /nfs/dbraw/zinc/31/35/93/570313593.db2.gz VAGHVIZUMGSISH-UHFFFAOYSA-N 1 2 390.512 4.577 50 5 GJBALO Cc1cc(N2CC[C@H](C)C[C@H]2c2ccco2)nc(-c2cccc([N+](=O)[O-])c2)[nH+]1 ZINC000107506911 570974301 /nfs/dbraw/zinc/97/43/01/570974301.db2.gz YXMCXUFXDRFOAV-KSSFIOAISA-N 1 2 378.432 4.931 50 5 GJBALO Cn1cc[nH+]c1[C@H](Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc(Cl)cc1 ZINC000012534916 221202842 /nfs/dbraw/zinc/20/28/42/221202842.db2.gz MYTKGMJLOJYPJF-MRXNPFEDSA-N 1 2 377.231 4.837 50 5 GJBALO Cn1cc[nH+]c1[C@@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cccc(F)c1 ZINC000012551194 221204829 /nfs/dbraw/zinc/20/48/29/221204829.db2.gz NVVSPFIZNVFULF-INIZCTEOSA-N 1 2 394.328 4.688 50 5 GJBALO O=[N+]([O-])c1ccc(N2CCC(c3[nH]c4ccccc4[nH+]3)CC2)c(C(F)(F)F)c1 ZINC000072027337 222204801 /nfs/dbraw/zinc/20/48/01/222204801.db2.gz MACNZLPKINGAKO-UHFFFAOYSA-N 1 2 390.365 4.874 50 5 GJBALO O=[N+]([O-])c1cccc([C@H]2c3cccn3CCC[N@H+]2Cc2ccc(F)c(F)c2)c1 ZINC000036347319 570628463 /nfs/dbraw/zinc/62/84/63/570628463.db2.gz FMTKTFKIYIKYLT-NRFANRHFSA-N 1 2 383.398 4.670 50 5 GJBALO O=[N+]([O-])c1cccc([C@H]2c3cccn3CCC[N@@H+]2Cc2ccc(F)c(F)c2)c1 ZINC000036347319 570628466 /nfs/dbraw/zinc/62/84/66/570628466.db2.gz FMTKTFKIYIKYLT-NRFANRHFSA-N 1 2 383.398 4.670 50 5 GJBALO Cn1cc[nH+]c1[C@@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(F)cc1 ZINC000012534932 570835153 /nfs/dbraw/zinc/83/51/53/570835153.db2.gz QYYFHBZCJBTTSK-INIZCTEOSA-N 1 2 394.328 4.688 50 5 GJBALO Cn1cc[nH+]c1[C@@H](Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc(Cl)cc1 ZINC000012534915 570835306 /nfs/dbraw/zinc/83/53/06/570835306.db2.gz MYTKGMJLOJYPJF-INIZCTEOSA-N 1 2 377.231 4.837 50 5 GJBALO CCN(CC)c1cc(C)c2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc2[nH+]1 ZINC000004757321 570994782 /nfs/dbraw/zinc/99/47/82/570994782.db2.gz MPNUBLPCAKDKEY-UHFFFAOYSA-N 1 2 378.432 4.550 50 5 GJBALO O=[N+]([O-])c1cccc([C@@H]2c3cccn3CCC[N@H+]2Cc2cccc(F)c2F)c1 ZINC000037523499 571025130 /nfs/dbraw/zinc/02/51/30/571025130.db2.gz WOPDYYUQMSOFHD-OAQYLSRUSA-N 1 2 383.398 4.670 50 5 GJBALO O=[N+]([O-])c1cccc([C@@H]2c3cccn3CCC[N@@H+]2Cc2cccc(F)c2F)c1 ZINC000037523499 571025132 /nfs/dbraw/zinc/02/51/32/571025132.db2.gz WOPDYYUQMSOFHD-OAQYLSRUSA-N 1 2 383.398 4.670 50 5 GJBALO CC(C)Cc1noc(CSc2nc3ccccc3c3[nH+]c4ccccc4n32)n1 ZINC000025988995 570421266 /nfs/dbraw/zinc/42/12/66/570421266.db2.gz DRUVUFXDCZQLKW-UHFFFAOYSA-N 1 2 389.484 4.910 50 5 GJBALO CCCc1noc(CSc2nc3ccccc3c3[nH+]c4ccccc4n32)n1 ZINC000032905356 570903569 /nfs/dbraw/zinc/90/35/69/570903569.db2.gz GMVDPRKVPBXHFA-UHFFFAOYSA-N 1 2 375.457 4.664 50 5 GJBALO O=C(Nc1ccc(Cl)cc1Cl)[C@H]1CCC[N@H+]1Cc1ccc([N+](=O)[O-])cc1 ZINC000026460258 207314819 /nfs/dbraw/zinc/31/48/19/207314819.db2.gz YXOQWJJFYWVAJQ-QGZVFWFLSA-N 1 2 394.258 4.505 50 5 GJBALO O=C(Nc1ccc(Cl)cc1Cl)[C@H]1CCC[N@@H+]1Cc1ccc([N+](=O)[O-])cc1 ZINC000026460258 207314823 /nfs/dbraw/zinc/31/48/23/207314823.db2.gz YXOQWJJFYWVAJQ-QGZVFWFLSA-N 1 2 394.258 4.505 50 5 GJBALO Cn1c(-c2ccc(Br)cc2)cn2cc(-c3cccc([N+](=O)[O-])c3)[nH+]c12 ZINC000004678288 570824111 /nfs/dbraw/zinc/82/41/11/570824111.db2.gz UCCSQUJKLKLDPS-UHFFFAOYSA-N 1 2 397.232 4.678 50 5 GJBALO O=[N+]([O-])c1ccc([C@@H]2c3cccn3CCC[N@H+]2Cc2c(F)cccc2F)cc1 ZINC000037523330 571024447 /nfs/dbraw/zinc/02/44/47/571024447.db2.gz VWQOEEXFQKUSKQ-OAQYLSRUSA-N 1 2 383.398 4.670 50 5 GJBALO O=[N+]([O-])c1ccc([C@@H]2c3cccn3CCC[N@@H+]2Cc2c(F)cccc2F)cc1 ZINC000037523330 571024449 /nfs/dbraw/zinc/02/44/49/571024449.db2.gz VWQOEEXFQKUSKQ-OAQYLSRUSA-N 1 2 383.398 4.670 50 5 GJBALO O=C(Nc1cc(Cl)ccc1Cl)[C@@H]1CCC[N@H+]1Cc1ccccc1[N+](=O)[O-] ZINC000026603724 570387713 /nfs/dbraw/zinc/38/77/13/570387713.db2.gz LUEVDLSNGGCPGE-KRWDZBQOSA-N 1 2 394.258 4.505 50 5 GJBALO O=C(Nc1cc(Cl)ccc1Cl)[C@@H]1CCC[N@@H+]1Cc1ccccc1[N+](=O)[O-] ZINC000026603724 570387716 /nfs/dbraw/zinc/38/77/16/570387716.db2.gz LUEVDLSNGGCPGE-KRWDZBQOSA-N 1 2 394.258 4.505 50 5 GJBALO CC(C)c1noc(CSc2nc3ccccc3c3[nH+]c4ccccc4n32)n1 ZINC000032905130 570903893 /nfs/dbraw/zinc/90/38/93/570903893.db2.gz KMPCLLNQUYIGTA-UHFFFAOYSA-N 1 2 375.457 4.834 50 5 GJBALO O=[N+]([O-])c1ccc([C@H]2c3cccn3CCC[N@H+]2Cc2c(F)cccc2F)cc1 ZINC000037523329 571024476 /nfs/dbraw/zinc/02/44/76/571024476.db2.gz VWQOEEXFQKUSKQ-NRFANRHFSA-N 1 2 383.398 4.670 50 5 GJBALO O=[N+]([O-])c1ccc([C@H]2c3cccn3CCC[N@@H+]2Cc2c(F)cccc2F)cc1 ZINC000037523329 571024480 /nfs/dbraw/zinc/02/44/80/571024480.db2.gz VWQOEEXFQKUSKQ-NRFANRHFSA-N 1 2 383.398 4.670 50 5 GJBALO Cn1cc[nH+]c1[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1 ZINC000009647469 221087153 /nfs/dbraw/zinc/08/71/53/221087153.db2.gz FIXHQAWVGSRWRP-MRXNPFEDSA-N 1 2 376.338 4.549 50 5 GJBALO O=[N+]([O-])c1cccc([C@@H]2c3cccn3CCC[N@H+]2Cc2cc(F)ccc2F)c1 ZINC000036347316 570628724 /nfs/dbraw/zinc/62/87/24/570628724.db2.gz CTKADOISZHQUII-OAQYLSRUSA-N 1 2 383.398 4.670 50 5 GJBALO O=[N+]([O-])c1cccc([C@@H]2c3cccn3CCC[N@@H+]2Cc2cc(F)ccc2F)c1 ZINC000036347316 570628726 /nfs/dbraw/zinc/62/87/26/570628726.db2.gz CTKADOISZHQUII-OAQYLSRUSA-N 1 2 383.398 4.670 50 5 GJBALO Cc1cc(N2CC[C@@H](C)C[C@@H]2c2ccco2)nc(-c2cccc([N+](=O)[O-])c2)[nH+]1 ZINC000089600675 136175743 /nfs/dbraw/zinc/17/57/43/136175743.db2.gz YXMCXUFXDRFOAV-RDTXWAMCSA-N 1 2 378.432 4.931 50 5 GJBALO Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc12 ZINC000004563081 570890201 /nfs/dbraw/zinc/89/02/01/570890201.db2.gz SPPSQMGYTOTNQI-UHFFFAOYSA-N 1 2 390.443 4.694 50 5 GJBALO Cn1cc[nH+]c1[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(F)cc1 ZINC000012534933 221203122 /nfs/dbraw/zinc/20/31/22/221203122.db2.gz QYYFHBZCJBTTSK-MRXNPFEDSA-N 1 2 394.328 4.688 50 5 GJBALO Cn1c(-c2cccc([N+](=O)[O-])c2)cn2cc(-c3ccc(Br)cc3)[nH+]c12 ZINC000004678268 570824192 /nfs/dbraw/zinc/82/41/92/570824192.db2.gz GLOAQRVCXBQLDL-UHFFFAOYSA-N 1 2 397.232 4.678 50 5 GJBALO O=[N+]([O-])c1ccccc1C[N@@H+]1CCCn2cccc2[C@H]1c1cccc(F)c1F ZINC000037522504 571023979 /nfs/dbraw/zinc/02/39/79/571023979.db2.gz NYLOSNDJVXHPFJ-OAQYLSRUSA-N 1 2 383.398 4.670 50 5 GJBALO O=[N+]([O-])c1ccccc1C[N@H+]1CCCn2cccc2[C@H]1c1cccc(F)c1F ZINC000037522504 571023982 /nfs/dbraw/zinc/02/39/82/571023982.db2.gz NYLOSNDJVXHPFJ-OAQYLSRUSA-N 1 2 383.398 4.670 50 5 GJBALO O=[N+]([O-])c1cccc([C@H]2c3cccn3CCC[N@H+]2Cc2cccc(F)c2F)c1 ZINC000037523500 571025174 /nfs/dbraw/zinc/02/51/74/571025174.db2.gz WOPDYYUQMSOFHD-NRFANRHFSA-N 1 2 383.398 4.670 50 5 GJBALO O=[N+]([O-])c1cccc([C@H]2c3cccn3CCC[N@@H+]2Cc2cccc(F)c2F)c1 ZINC000037523500 571025175 /nfs/dbraw/zinc/02/51/75/571025175.db2.gz WOPDYYUQMSOFHD-NRFANRHFSA-N 1 2 383.398 4.670 50 5 GJBALO O=C(Nc1ccc2c(c1)[nH+]c1n2CCCCC1)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000014910444 221319130 /nfs/dbraw/zinc/31/91/30/221319130.db2.gz ROYAJKVIFSFIOJ-UHFFFAOYSA-N 1 2 384.823 4.577 50 5 GJBALO O=C(Nc1cc(Cl)ccc1Cl)[C@H]1CCC[N@H+]1Cc1ccccc1[N+](=O)[O-] ZINC000026603727 570387613 /nfs/dbraw/zinc/38/76/13/570387613.db2.gz LUEVDLSNGGCPGE-QGZVFWFLSA-N 1 2 394.258 4.505 50 5 GJBALO O=C(Nc1cc(Cl)ccc1Cl)[C@H]1CCC[N@@H+]1Cc1ccccc1[N+](=O)[O-] ZINC000026603727 570387615 /nfs/dbraw/zinc/38/76/15/570387615.db2.gz LUEVDLSNGGCPGE-QGZVFWFLSA-N 1 2 394.258 4.505 50 5 GJBALO O=[N+]([O-])c1cccc(C[N@@H+]2CCCn3cccc3[C@H]2c2ccc(F)cc2F)c1 ZINC000036348164 570631056 /nfs/dbraw/zinc/63/10/56/570631056.db2.gz KUNANQMXVCRIBA-OAQYLSRUSA-N 1 2 383.398 4.670 50 5 GJBALO O=[N+]([O-])c1cccc(C[N@H+]2CCCn3cccc3[C@H]2c2ccc(F)cc2F)c1 ZINC000036348164 570631058 /nfs/dbraw/zinc/63/10/58/570631058.db2.gz KUNANQMXVCRIBA-OAQYLSRUSA-N 1 2 383.398 4.670 50 5 GJBALO COc1cc(-c2nc3ccccc3c3[nH+]c4ccccc4n32)cc(OC)c1OC ZINC000001506365 570252420 /nfs/dbraw/zinc/25/24/20/570252420.db2.gz RHFJCNSYSXEIDN-UHFFFAOYSA-N 1 2 385.423 4.729 50 5 GJBALO O=[N+]([O-])c1cccc([C@H]2c3cccn3CCC[N@H+]2Cc2cc(F)ccc2F)c1 ZINC000036347317 570628815 /nfs/dbraw/zinc/62/88/15/570628815.db2.gz CTKADOISZHQUII-NRFANRHFSA-N 1 2 383.398 4.670 50 5 GJBALO O=[N+]([O-])c1cccc([C@H]2c3cccn3CCC[N@@H+]2Cc2cc(F)ccc2F)c1 ZINC000036347317 570628817 /nfs/dbraw/zinc/62/88/17/570628817.db2.gz CTKADOISZHQUII-NRFANRHFSA-N 1 2 383.398 4.670 50 5 GJBALO Cn1c(-c2cccc([N+](=O)[O-])c2)cn2cc(-c3cccc(Br)c3)[nH+]c12 ZINC000004678199 570823664 /nfs/dbraw/zinc/82/36/64/570823664.db2.gz JVEBMGORKIRTKF-UHFFFAOYSA-N 1 2 397.232 4.678 50 5 GJBALO Cc1cc(N2CC[C@H](C)C[C@@H]2c2ccco2)nc(-c2cccc([N+](=O)[O-])c2)[nH+]1 ZINC000089600673 136175733 /nfs/dbraw/zinc/17/57/33/136175733.db2.gz YXMCXUFXDRFOAV-KBXCAEBGSA-N 1 2 378.432 4.931 50 5 GJBALO Cn1c(-c2cccc(Br)c2)cn2cc(-c3cccc([N+](=O)[O-])c3)[nH+]c12 ZINC000004678269 570824213 /nfs/dbraw/zinc/82/42/13/570824213.db2.gz CHQORGFXFNTTRR-UHFFFAOYSA-N 1 2 397.232 4.678 50 5 GJBALO