smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC[C@@]12CCC[C@@H]1CN(C(F)(F)c1cc(-c3ccccc3[N+](=O)[O-])nnc1Cl)C2 ZINC001164845472 720796755 /nfs/dbraw/zinc/79/67/55/720796755.db2.gz GBVLDYHCTYAVTK-YJYMSZOUSA-N 0 0 438.862 4.503 20 5 IJBDRN O=[N+]([O-])c1ccc(C(F)(F)N2CC[C@H](OCC3CC3)[C@@H]2Cc2ccccc2)nc1Cl ZINC001165006637 722271478 /nfs/dbraw/zinc/27/14/78/722271478.db2.gz PJAQFOFEFNHNAO-ROUUACIJSA-N 0 0 437.874 4.805 20 5 IJBDRN COC[C@]12CCC[C@@H]1CN(C(F)(F)c1cc(-c3ccccc3[N+](=O)[O-])nnc1Cl)C2 ZINC001164845468 720796884 /nfs/dbraw/zinc/79/68/84/720796884.db2.gz GBVLDYHCTYAVTK-BFUOFWGJSA-N 0 0 438.862 4.503 20 5 IJBDRN O=[N+]([O-])c1cc(C(F)(F)N2CC[C@@H](OCC3CC3)[C@@H]2Cc2ccccc2)cnc1Cl ZINC001165008005 722271086 /nfs/dbraw/zinc/27/10/86/722271086.db2.gz ZSVBUXZMGVZZRM-PKOBYXMFSA-N 0 0 437.874 4.805 20 5 IJBDRN O=[N+]([O-])c1ccccc1-c1cc(C(F)(F)N2CCC3(CC(F)C3)CC2)c(Cl)nn1 ZINC001164415430 718884466 /nfs/dbraw/zinc/88/44/66/718884466.db2.gz ILPPLEALXOEJHM-UHFFFAOYSA-N 0 0 426.826 4.969 20 5 IJBDRN COC[C@]12CCC[C@H]1CN(C(F)(F)c1cc(-c3cccc([N+](=O)[O-])c3)nnc1Cl)C2 ZINC001164851048 720796389 /nfs/dbraw/zinc/79/63/89/720796389.db2.gz WVSPSHZRIACRJG-IFXJQAMLSA-N 0 0 438.862 4.503 20 5 IJBDRN O=[N+]([O-])c1cc(C(F)(F)N2CC[C@@H](OCC3CC3)[C@H]2Cc2ccccc2)cnc1Cl ZINC001165008003 722270939 /nfs/dbraw/zinc/27/09/39/722270939.db2.gz ZSVBUXZMGVZZRM-IEBWSBKVSA-N 0 0 437.874 4.805 20 5 IJBDRN O=[N+]([O-])c1cccc(-c2cc(C(F)(F)N3CCC4(CC(F)C4)CC3)c(Cl)nn2)c1 ZINC001164415888 718884610 /nfs/dbraw/zinc/88/46/10/718884610.db2.gz OPROKTFOQLXMCX-UHFFFAOYSA-N 0 0 426.826 4.969 20 5 IJBDRN CC(C)n1nc(CN(C)C)c2c1CN(c1ccc3ccc4ccc(Cl)nc4c3n1)CC2 ZINC001164650530 719311371 /nfs/dbraw/zinc/31/13/71/719311371.db2.gz YZUSXVPFNLJEIQ-UHFFFAOYSA-N 0 0 434.975 4.838 20 5 IJBDRN COC[C@]12CCC[C@@H]1CN(C(F)(F)c1cc(-c3cccc([N+](=O)[O-])c3)nnc1Cl)C2 ZINC001164851046 720795999 /nfs/dbraw/zinc/79/59/99/720795999.db2.gz WVSPSHZRIACRJG-AUUYWEPGSA-N 0 0 438.862 4.503 20 5 IJBDRN O=[N+]([O-])c1cnc(Cl)c(C(F)(F)N2CCC[C@]3(C[C@@H](OCC4CCCC4)CO3)C2)c1 ZINC001164979496 722164526 /nfs/dbraw/zinc/16/45/26/722164526.db2.gz KWFXZTZEMRQNGM-APWZRJJASA-N 0 0 445.894 4.523 20 5 IJBDRN O=[N+]([O-])c1ccc(C(F)(F)N2C[C@@H]3c4ccccc4[C@H](OCC4CC4)[C@@H]3C2)nc1Cl ZINC001164973472 722170636 /nfs/dbraw/zinc/17/06/36/722170636.db2.gz BLADCMSRFHBPKR-MDZRGWNJSA-N 0 0 435.858 4.889 20 5 IJBDRN O=[N+]([O-])c1cc(C(F)(F)N2CCC[C@]3(CCN3Cc3cccc(F)c3)C2)cnc1Cl ZINC001164993699 722192230 /nfs/dbraw/zinc/19/22/30/722192230.db2.gz HYEYIMHCSDVISS-IBGZPJMESA-N 0 0 440.853 4.572 20 5 IJBDRN CCNc1ccc(C(=O)Nc2ccc(-c3nnc4n3CCCCCC4)cc2)cc1[N+](=O)[O-] ZINC000012522733 520294837 /nfs/dbraw/zinc/29/48/37/520294837.db2.gz XHBBLHOOBIECQE-UHFFFAOYSA-N 0 0 434.500 4.654 20 5 IJBDRN O=[N+]([O-])c1cccc(-c2cc(C(F)(F)N3CC[C@H](c4ccncc4)C3)c(Cl)nn2)c1 ZINC001165041144 721929773 /nfs/dbraw/zinc/92/97/73/721929773.db2.gz ZVIKCACWTDQGTP-HNNXBMFYSA-N 0 0 431.830 4.639 20 5 IJBDRN O=[N+]([O-])c1cc(C(F)(F)N2CCC[C@]3(C[C@H](OCC4CCCC4)CO3)C2)cnc1Cl ZINC001164982299 722163615 /nfs/dbraw/zinc/16/36/15/722163615.db2.gz VMXLULGTOXYXEA-LPHOPBHVSA-N 0 0 445.894 4.523 20 5 IJBDRN O=[N+]([O-])c1ccc(C(F)(F)N2CCC[C@@]3(C[C@@H](OCC4CCCC4)CO3)C2)nc1Cl ZINC001164979839 722164633 /nfs/dbraw/zinc/16/46/33/722164633.db2.gz LHLCEIKMUSGXNG-DNVCBOLYSA-N 0 0 445.894 4.523 20 5 IJBDRN O=[N+]([O-])c1cnc(Cl)c(C(F)(F)N2C[C@H]3[C@H](C2)c2ccccc2[C@H]3OCC2CC2)c1 ZINC001164974535 722170793 /nfs/dbraw/zinc/17/07/93/722170793.db2.gz FVKJAIJLVHLIKF-ZIFCJYIRSA-N 0 0 435.858 4.889 20 5 IJBDRN O=[N+]([O-])c1ccccc1-c1cc(C(F)(F)N2CC[C@H](c3ccncc3)C2)c(Cl)nn1 ZINC001165040572 721929905 /nfs/dbraw/zinc/92/99/05/721929905.db2.gz FKKIDOWWVCWRNN-AWEZNQCLSA-N 0 0 431.830 4.639 20 5 IJBDRN O=[N+]([O-])c1cc(C(F)(F)N2C[C@H]3[C@H](C2)c2ccccc2[C@H]3OCC2CC2)cnc1Cl ZINC001164973735 722170164 /nfs/dbraw/zinc/17/01/64/722170164.db2.gz CKKALPRWXHBOAR-ZIFCJYIRSA-N 0 0 435.858 4.889 20 5 IJBDRN O=[N+]([O-])c1ccccc1-c1cc(C(F)(F)N2CC[C@@H](c3ccncc3)C2)c(Cl)nn1 ZINC001165040573 721929709 /nfs/dbraw/zinc/92/97/09/721929709.db2.gz FKKIDOWWVCWRNN-CQSZACIVSA-N 0 0 431.830 4.639 20 5 IJBDRN O=[N+]([O-])c1ccc(C(F)(F)N2CCC[C@]3(CCN3Cc3cccc(F)c3)C2)nc1Cl ZINC001164993896 722196362 /nfs/dbraw/zinc/19/63/62/722196362.db2.gz IXEFVVWLLQXBJY-IBGZPJMESA-N 0 0 440.853 4.572 20 5 IJBDRN O=[N+]([O-])c1ccc(C(F)(F)N2CCC[C@@]3(CCN3Cc3cccc(F)c3)C2)nc1Cl ZINC001164993897 722196083 /nfs/dbraw/zinc/19/60/83/722196083.db2.gz IXEFVVWLLQXBJY-LJQANCHMSA-N 0 0 440.853 4.572 20 5 IJBDRN O=[N+]([O-])c1cccc(-c2cc(C(F)(F)N3CC[C@@H](c4ccncc4)C3)c(Cl)nn2)c1 ZINC001165041145 721929868 /nfs/dbraw/zinc/92/98/68/721929868.db2.gz ZVIKCACWTDQGTP-OAHLLOKOSA-N 0 0 431.830 4.639 20 5 IJBDRN Fc1ccc(CN2CCOCC23CCN(c2ccc4ccc5cccnc5c4n2)CC3)cc1 ZINC001164672142 719499698 /nfs/dbraw/zinc/49/96/98/719499698.db2.gz FPDSILQJBZQZOL-UHFFFAOYSA-N 0 0 442.538 4.794 20 5 IJBDRN O=[N+]([O-])c1cc(C(F)(F)N2CCC[C@@]3(C[C@@H](OCC4CCCC4)CO3)C2)cnc1Cl ZINC001164982305 722163656 /nfs/dbraw/zinc/16/36/56/722163656.db2.gz VMXLULGTOXYXEA-VQIMIIECSA-N 0 0 445.894 4.523 20 5 IJBDRN O=[N+]([O-])c1cc(C(F)(F)N2C[C@@H]3[C@@H](OCC4CC4)c4ccccc4[C@H]3C2)cnc1Cl ZINC001164973732 722170147 /nfs/dbraw/zinc/17/01/47/722170147.db2.gz CKKALPRWXHBOAR-AOIWGVFYSA-N 0 0 435.858 4.889 20 5 IJBDRN O=[N+]([O-])c1ccc(C(F)(F)N2C[C@H]3[C@H](C2)c2ccccc2[C@H]3OCC2CC2)nc1Cl ZINC001164973469 722170663 /nfs/dbraw/zinc/17/06/63/722170663.db2.gz BLADCMSRFHBPKR-JTDSTZFVSA-N 0 0 435.858 4.889 20 5 IJBDRN O=[N+]([O-])c1cc(C(F)(F)N2CC[C@H](OCC3CC3)[C@@H]2Cc2ccccc2)cnc1Cl ZINC001165008001 722270949 /nfs/dbraw/zinc/27/09/49/722270949.db2.gz ZSVBUXZMGVZZRM-HKUYNNGSSA-N 0 0 437.874 4.805 20 5 IJBDRN O=[N+]([O-])c1ccc(C(F)(F)N2CC[C@@H](OCC3CC3)[C@H]2Cc2ccccc2)nc1Cl ZINC001165006636 722271266 /nfs/dbraw/zinc/27/12/66/722271266.db2.gz PJAQFOFEFNHNAO-QZTJIDSGSA-N 0 0 437.874 4.805 20 5 IJBDRN O=[N+]([O-])c1cccc(-c2cc(C(F)(F)N3CCC4(C[C@@H]4CCO)CC3)cnc2Cl)c1 ZINC001164390964 718812153 /nfs/dbraw/zinc/81/21/53/718812153.db2.gz FERIXHZMEHGNSC-HNNXBMFYSA-N 0 0 437.874 4.844 20 5 IJBDRN COC[C@@]12CCC[C@H]1CN(C(F)(F)c1cc(-c3ccccc3[N+](=O)[O-])nnc1Cl)C2 ZINC001164845469 720797466 /nfs/dbraw/zinc/79/74/66/720797466.db2.gz GBVLDYHCTYAVTK-DJJJIMSYSA-N 0 0 438.862 4.503 20 5 IJBDRN Cc1cc(N2CCc3c(CN(C)Cc4ccco4)cncc3C2)nc2ccc([N+](=O)[O-])cc12 ZINC001164907937 721750200 /nfs/dbraw/zinc/75/02/00/721750200.db2.gz DMKZEUILSSVALG-UHFFFAOYSA-N 0 0 443.507 4.634 20 5 IJBDRN CN(Cc1ccco1)Cc1cncc2c1CCN(c1ccc3ccc4cccnc4c3n1)C2 ZINC001164908397 721750319 /nfs/dbraw/zinc/75/03/19/721750319.db2.gz HPVUPHCAWKKZLJ-UHFFFAOYSA-N 0 0 435.531 4.966 20 5 IJBDRN Cc1nc2ccccc2c2c(NC(=O)c3ccc(S(C)(=O)=O)cc3)c3ccccc3n21 ZINC000012596461 527159443 /nfs/dbraw/zinc/15/94/43/527159443.db2.gz NQTHDCSZOAMDQQ-UHFFFAOYSA-N 0 0 429.501 4.605 20 5 IJBDRN COC[C@@]12CCC[C@@H]1CN(C(F)(F)c1cc(-c3cccc([N+](=O)[O-])c3)nnc1Cl)C2 ZINC001164851049 720795677 /nfs/dbraw/zinc/79/56/77/720795677.db2.gz WVSPSHZRIACRJG-KUHUBIRLSA-N 0 0 438.862 4.503 20 5 IJBDRN COC[C@]12CCC[C@H]1CN(C(F)(F)c1cc(-c3ccccc3[N+](=O)[O-])nnc1Cl)C2 ZINC001164845470 720797517 /nfs/dbraw/zinc/79/75/17/720797517.db2.gz GBVLDYHCTYAVTK-ORAYPTAESA-N 0 0 438.862 4.503 20 5 IJBDRN O=[N+]([O-])c1cnc(Cl)c(C(F)(F)N2CCC[C@]3(C[C@H](OCC4CCCC4)CO3)C2)c1 ZINC001164979498 722164550 /nfs/dbraw/zinc/16/45/50/722164550.db2.gz KWFXZTZEMRQNGM-LPHOPBHVSA-N 0 0 445.894 4.523 20 5 IJBDRN O=[N+]([O-])c1cnc(Cl)c(C(F)(F)N2CCC[C@@]3(C[C@@H](OCC4CCCC4)CO3)C2)c1 ZINC001164979501 722164567 /nfs/dbraw/zinc/16/45/67/722164567.db2.gz KWFXZTZEMRQNGM-VQIMIIECSA-N 0 0 445.894 4.523 20 5 IJBDRN O=[N+]([O-])c1cnc(Cl)c(C(F)(F)N2C[C@@H]3[C@@H](OCC4CC4)c4ccccc4[C@H]3C2)c1 ZINC001164974528 722170692 /nfs/dbraw/zinc/17/06/92/722170692.db2.gz FVKJAIJLVHLIKF-AOIWGVFYSA-N 0 0 435.858 4.889 20 5 IJBDRN O=[N+]([O-])c1cc(C(F)(F)N2CCC[C@@]3(CCN3Cc3cccc(F)c3)C2)cnc1Cl ZINC001164993700 722192411 /nfs/dbraw/zinc/19/24/11/722192411.db2.gz HYEYIMHCSDVISS-LJQANCHMSA-N 0 0 440.853 4.572 20 5 IJBDRN O=[N+]([O-])c1cnc(Cl)c(C(F)(F)N2CCC[C@@]3(CCN3Cc3cccc(F)c3)C2)c1 ZINC001164993943 722197312 /nfs/dbraw/zinc/19/73/12/722197312.db2.gz JRTYOAUNMVTNTO-LJQANCHMSA-N 0 0 440.853 4.572 20 5 IJBDRN O=[N+]([O-])c1cnc(Cl)c(C(F)(F)N2C[C@@H]3c4ccccc4[C@H](OCC4CC4)[C@@H]3C2)c1 ZINC001164974531 722170665 /nfs/dbraw/zinc/17/06/65/722170665.db2.gz FVKJAIJLVHLIKF-LMMKCTJWSA-N 0 0 435.858 4.889 20 5 IJBDRN O=[N+]([O-])c1ccc(C(F)(F)N2CCC[C@]3(C[C@H](OCC4CCCC4)CO3)C2)nc1Cl ZINC001164979843 722164643 /nfs/dbraw/zinc/16/46/43/722164643.db2.gz LHLCEIKMUSGXNG-KXBFYZLASA-N 0 0 445.894 4.523 20 5 IJBDRN O=[N+]([O-])c1cnc(Cl)c(C(F)(F)N2C[C@@H]3c4ccccc4[C@@H](OCC4CC4)[C@@H]3C2)c1 ZINC001164974534 722170614 /nfs/dbraw/zinc/17/06/14/722170614.db2.gz FVKJAIJLVHLIKF-ZHALLVOQSA-N 0 0 435.858 4.889 20 5 IJBDRN O=[N+]([O-])c1ccc(C(F)(F)N2CC[C@H](OCC3CC3)[C@H]2Cc2ccccc2)nc1Cl ZINC001165006635 722271178 /nfs/dbraw/zinc/27/11/78/722271178.db2.gz PJAQFOFEFNHNAO-MSOLQXFVSA-N 0 0 437.874 4.805 20 5 IJBDRN O=[N+]([O-])c1ccc(C(F)(F)N2CC[C@@H](OCC3CC3)[C@@H]2Cc2ccccc2)nc1Cl ZINC001165006638 722271246 /nfs/dbraw/zinc/27/12/46/722271246.db2.gz PJAQFOFEFNHNAO-ZWKOTPCHSA-N 0 0 437.874 4.805 20 5 IJBDRN O=[N+]([O-])c1cccc(-c2cc(C(F)(F)N3CCC4(C[C@H]4CCO)CC3)cnc2Cl)c1 ZINC001164390969 718812175 /nfs/dbraw/zinc/81/21/75/718812175.db2.gz FERIXHZMEHGNSC-OAHLLOKOSA-N 0 0 437.874 4.844 20 5 IJBDRN O=[N+]([O-])c1cc(C(F)(F)N2C[C@@H]3c4ccccc4[C@H](OCC4CC4)[C@@H]3C2)cnc1Cl ZINC001164973733 722170256 /nfs/dbraw/zinc/17/02/56/722170256.db2.gz CKKALPRWXHBOAR-LMMKCTJWSA-N 0 0 435.858 4.889 20 5 IJBDRN O=[N+]([O-])c1cc(C(F)(F)N2CCC[C@@]3(C[C@H](OCC4CCCC4)CO3)C2)cnc1Cl ZINC001164982302 722163718 /nfs/dbraw/zinc/16/37/18/722163718.db2.gz VMXLULGTOXYXEA-QFBILLFUSA-N 0 0 445.894 4.523 20 5 IJBDRN O=[N+]([O-])c1cc(C(F)(F)N2CCC[C@]3(C[C@@H](OCC4CCCC4)CO3)C2)cnc1Cl ZINC001164982296 722163725 /nfs/dbraw/zinc/16/37/25/722163725.db2.gz VMXLULGTOXYXEA-APWZRJJASA-N 0 0 445.894 4.523 20 5 IJBDRN O=[N+]([O-])c1cnc(Cl)c(C(F)(F)N2CCC[C@@]3(C[C@H](OCC4CCCC4)CO3)C2)c1 ZINC001164979499 722164664 /nfs/dbraw/zinc/16/46/64/722164664.db2.gz KWFXZTZEMRQNGM-QFBILLFUSA-N 0 0 445.894 4.523 20 5 IJBDRN O=[N+]([O-])c1cnc(Cl)c(C(F)(F)N2CCC[C@]3(CCN3Cc3cccc(F)c3)C2)c1 ZINC001164993942 722197111 /nfs/dbraw/zinc/19/71/11/722197111.db2.gz JRTYOAUNMVTNTO-IBGZPJMESA-N 0 0 440.853 4.572 20 5 IJBDRN O=[N+]([O-])c1ccc(C(F)(F)N2CCC[C@]3(C[C@@H](OCC4CCCC4)CO3)C2)nc1Cl ZINC001164979838 722164563 /nfs/dbraw/zinc/16/45/63/722164563.db2.gz LHLCEIKMUSGXNG-BEFAXECRSA-N 0 0 445.894 4.523 20 5 IJBDRN O=[N+]([O-])c1cc(C(F)(F)N2CC[C@H](OCC3CC3)[C@H]2Cc2ccccc2)cnc1Cl ZINC001165008004 722270880 /nfs/dbraw/zinc/27/08/80/722270880.db2.gz ZSVBUXZMGVZZRM-MJGOQNOKSA-N 0 0 437.874 4.805 20 5 IJBDRN O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000013704349 563001228 /nfs/dbraw/zinc/00/12/28/563001228.db2.gz IAGISECHRNKIBX-UHFFFAOYSA-N 0 0 429.392 4.608 20 5 IJBDRN O=[N+]([O-])c1ccc(C(F)(F)N2C[C@@H]3c4ccccc4[C@@H](OCC4CC4)[C@@H]3C2)nc1Cl ZINC001164973467 722170801 /nfs/dbraw/zinc/17/08/01/722170801.db2.gz BLADCMSRFHBPKR-GPMSIDNRSA-N 0 0 435.858 4.889 20 5 IJBDRN Cc1nc2ccccc2c2c(NC(=O)c3cccc(S(C)(=O)=O)c3)c3ccccc3n21 ZINC000012608161 527159296 /nfs/dbraw/zinc/15/92/96/527159296.db2.gz KZXGHQFMOUKRQC-UHFFFAOYSA-N 0 0 429.501 4.605 20 5 IJBDRN O=[N+]([O-])c1ccc(-c2cc(C(F)(F)N3CCC4(CC(F)C4)CC3)c(Cl)nn2)cc1 ZINC001164415841 718884440 /nfs/dbraw/zinc/88/44/40/718884440.db2.gz NMMNMPYAMAIITH-UHFFFAOYSA-N 0 0 426.826 4.969 20 5 IJBDRN COC[C@@]12CCC[C@H]1CN(C(F)(F)c1cc(-c3cccc([N+](=O)[O-])c3)nnc1Cl)C2 ZINC001164851051 720796301 /nfs/dbraw/zinc/79/63/01/720796301.db2.gz WVSPSHZRIACRJG-LIRRHRJNSA-N 0 0 438.862 4.503 20 5 IJBDRN O=[N+]([O-])c1ccc(C(F)(F)N2C[C@@H]3[C@@H](OCC4CC4)c4ccccc4[C@H]3C2)nc1Cl ZINC001164973463 722170661 /nfs/dbraw/zinc/17/06/61/722170661.db2.gz BLADCMSRFHBPKR-GJYPPUQNSA-N 0 0 435.858 4.889 20 5 IJBDRN O=C(COc1ncnc2c(Cl)cc(Cl)cc12)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000003340290 562934435 /nfs/dbraw/zinc/93/44/35/562934435.db2.gz YMZWUXWKVKHDIJ-UHFFFAOYSA-N 0 0 427.631 4.516 20 5 aggregator IJBDRN O=[N+]([O-])c1ccc(C(F)(F)N2CCC[C@@]3(C[C@H](OCC4CCCC4)CO3)C2)nc1Cl ZINC001164979841 722164440 /nfs/dbraw/zinc/16/44/40/722164440.db2.gz LHLCEIKMUSGXNG-HNAYVOBHSA-N 0 0 445.894 4.523 20 5 IJBDRN O=[N+]([O-])c1cc(C(F)(F)N2C[C@@H]3c4ccccc4[C@@H](OCC4CC4)[C@@H]3C2)cnc1Cl ZINC001164973734 722170249 /nfs/dbraw/zinc/17/02/49/722170249.db2.gz CKKALPRWXHBOAR-ZHALLVOQSA-N 0 0 435.858 4.889 20 5 IJBDRN