smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(N[C@@H]1CS(=O)(=O)C[C@H]1N1CCOCC1)c1ccc([N+](=O)[O-])cc1O ZINC000274642060 1072134755 /nfs/dbraw/zinc/13/47/55/1072134755.db2.gz FOPNJOOSYINXQE-CHWSQXEVSA-N 0 2 385.398 -0.472 20 5 GBBDLN O=C(N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1)c1ccc([N+](=O)[O-])cc1O ZINC000274642062 1072134696 /nfs/dbraw/zinc/13/46/96/1072134696.db2.gz FOPNJOOSYINXQE-OLZOCXBDSA-N 0 2 385.398 -0.472 20 5 GBBDLN O=C(N[C@H]1CS(=O)(=O)C[C@H]1N1CCOCC1)c1ccc([N+](=O)[O-])cc1O ZINC000274642064 1072134625 /nfs/dbraw/zinc/13/46/25/1072134625.db2.gz FOPNJOOSYINXQE-QWHCGFSZSA-N 0 2 385.398 -0.472 20 5 GBBDLN O=C(N[C@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1)c1ccc([N+](=O)[O-])cc1O ZINC000274642066 1072134677 /nfs/dbraw/zinc/13/46/77/1072134677.db2.gz FOPNJOOSYINXQE-STQMWFEESA-N 0 2 385.398 -0.472 20 5 GBBDLN O=C(N[C@@H]1CC(=O)N(CCN2CCOCC2)C1)c1ccc([N+](=O)[O-])cc1O ZINC000274660162 1072141589 /nfs/dbraw/zinc/14/15/89/1072141589.db2.gz DKUQXKYFKQPFPU-GFCCVEGCSA-N 0 2 378.385 -0.037 20 5 GBBDLN O=C(N[C@H]1CC(=O)N(CCN2CCOCC2)C1)c1ccc([N+](=O)[O-])cc1O ZINC000274660164 1072957003 /nfs/dbraw/zinc/95/70/03/1072957003.db2.gz DKUQXKYFKQPFPU-LBPRGKRZSA-N 0 2 378.385 -0.037 20 5 GBBDLN CN(C)C(=O)Cn1nc2n(c1=O)CCN(C(=O)c1ccc([N+](=O)[O-])cc1O)C2 ZINC000276305591 1072597201 /nfs/dbraw/zinc/59/72/01/1072597201.db2.gz WHFNTOLKYDSSIM-UHFFFAOYSA-N 0 2 390.356 -0.597 20 5 GBBDLN O=C(c1ccc([N+](=O)[O-])cc1O)N1CCN([C@H]2CS(=O)(=O)C[C@H]2O)CC1 ZINC000276509274 1072157966 /nfs/dbraw/zinc/15/79/66/1072157966.db2.gz QZSHCENPSRCQGK-GXTWGEPZSA-N 0 2 385.398 -0.784 20 5 GBBDLN O=C(c1ccc([N+](=O)[O-])cc1O)N1CCN([C@H]2CS(=O)(=O)C[C@@H]2O)CC1 ZINC000276509300 1072157694 /nfs/dbraw/zinc/15/76/94/1072157694.db2.gz QZSHCENPSRCQGK-JSGCOSHPSA-N 0 2 385.398 -0.784 20 5 GBBDLN O=C(c1ccc([N+](=O)[O-])cc1O)N1CCN([C@@H]2CS(=O)(=O)C[C@@H]2O)CC1 ZINC000276509327 1072157707 /nfs/dbraw/zinc/15/77/07/1072157707.db2.gz QZSHCENPSRCQGK-OCCSQVGLSA-N 0 2 385.398 -0.784 20 5 GBBDLN O=C(c1ccc([N+](=O)[O-])cc1O)N1CCN([C@@H]2CS(=O)(=O)C[C@H]2O)CC1 ZINC000276509355 1072157974 /nfs/dbraw/zinc/15/79/74/1072157974.db2.gz QZSHCENPSRCQGK-TZMCWYRMSA-N 0 2 385.398 -0.784 20 5 GBBDLN C[C@]1(C(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CCC(=O)NC1 ZINC000281741657 1073447064 /nfs/dbraw/zinc/44/70/64/1073447064.db2.gz FDCSCCQAVCZXID-HNNXBMFYSA-N 0 2 384.414 -0.094 20 5 GBBDLN C[C@@]1(C(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CCC(=O)NC1 ZINC000281741662 1073447086 /nfs/dbraw/zinc/44/70/86/1073447086.db2.gz FDCSCCQAVCZXID-OAHLLOKOSA-N 0 2 384.414 -0.094 20 5 GBBDLN O=C(N[C@@H]1CC(=O)N(CCN2CCOCC2)C1)c1cc(O)ccc1[N+](=O)[O-] ZINC000375748761 1072556819 /nfs/dbraw/zinc/55/68/19/1072556819.db2.gz KTGZPBDVNSUAKQ-GFCCVEGCSA-N 0 2 378.385 -0.037 20 5 GBBDLN O=C(N[C@H]1CC(=O)N(CCN2CCOCC2)C1)c1cc(O)ccc1[N+](=O)[O-] ZINC000375748762 1072557035 /nfs/dbraw/zinc/55/70/35/1072557035.db2.gz KTGZPBDVNSUAKQ-LBPRGKRZSA-N 0 2 378.385 -0.037 20 5 GBBDLN CN(C)C(=O)Cn1nc2n(c1=O)CCN(C(=O)c1cc(O)ccc1[N+](=O)[O-])C2 ZINC000376051464 1072863648 /nfs/dbraw/zinc/86/36/48/1072863648.db2.gz WYLIYXORXYTEMH-UHFFFAOYSA-N 0 2 390.356 -0.597 20 5 GBBDLN O=C(CN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2O)CC1)N1CCOCC1 ZINC000436863054 1072766059 /nfs/dbraw/zinc/76/60/59/1072766059.db2.gz RLEYXBHULAEOFU-UHFFFAOYSA-N 0 2 378.385 -0.083 20 5 GBBDLN O=C(CN1C(=O)CCC1=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2O)CC1 ZINC000436952318 1072769522 /nfs/dbraw/zinc/76/95/22/1072769522.db2.gz WQWLJMWZUUDVEY-UHFFFAOYSA-N 0 2 390.352 -0.266 20 5 GBBDLN C[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1O)C(=O)NC[C@H]1CCS(=O)(=O)C1 ZINC000436959876 1072769383 /nfs/dbraw/zinc/76/93/83/1072769383.db2.gz FEZWZPKOZBCDHU-NXEZZACHSA-N 0 2 385.398 -0.030 20 5 GBBDLN C[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1O)C(=O)NC[C@@H]1CCS(=O)(=O)C1 ZINC000436959877 1072768948 /nfs/dbraw/zinc/76/89/48/1072768948.db2.gz FEZWZPKOZBCDHU-UWVGGRQHSA-N 0 2 385.398 -0.030 20 5 GBBDLN C[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1O)C(=O)NC[C@H]1CCS(=O)(=O)C1 ZINC000436959878 1072768965 /nfs/dbraw/zinc/76/89/65/1072768965.db2.gz FEZWZPKOZBCDHU-VHSXEESVSA-N 0 2 385.398 -0.030 20 5 GBBDLN C[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1O)C(=O)NC[C@@H]1CCS(=O)(=O)C1 ZINC000436959879 1072769423 /nfs/dbraw/zinc/76/94/23/1072769423.db2.gz FEZWZPKOZBCDHU-ZJUUUORDSA-N 0 2 385.398 -0.030 20 5 GBBDLN O=C(c1ccc([N+](=O)[O-])cc1O)N1CCN(S(=O)(=O)c2nc[nH]n2)CC1 ZINC000436979673 1072770395 /nfs/dbraw/zinc/77/03/95/1072770395.db2.gz BIHFFHCHVFFXPR-UHFFFAOYSA-N 0 2 382.358 -0.435 20 5 GBBDLN COC(=O)Cn1cnc(NS(=O)(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)n1 ZINC000437325727 1072805787 /nfs/dbraw/zinc/80/57/87/1072805787.db2.gz MLFFVDCEYFVBKH-UHFFFAOYSA-N 0 2 399.341 -0.069 20 5 GBBDLN CNC(=O)Cn1cnc(NS(=O)(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)n1 ZINC000437335670 1072807635 /nfs/dbraw/zinc/80/76/35/1072807635.db2.gz YYSSZIRKPUOHIP-UHFFFAOYSA-N 0 2 398.357 -0.496 20 5 GBBDLN COc1ccc(C(=O)NCC(=O)NCCCc2n[nH]c(=O)[nH]2)cc1[N+](=O)[O-] ZINC000480040364 1072385969 /nfs/dbraw/zinc/38/59/69/1072385969.db2.gz ITSZGYGFZCQWKK-UHFFFAOYSA-N 0 2 378.345 -0.094 20 5 GBBDLN O=C(NCc1n[nH]c(=O)[nH]1)[C@@H]1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000480500929 1072573741 /nfs/dbraw/zinc/57/37/41/1072573741.db2.gz SDIBUVDQJNAKLO-NSHDSACASA-N 0 2 396.385 -0.112 20 5 GBBDLN O=C(C(=O)N1CCN(C(=O)c2cc(O)ccc2[N+](=O)[O-])CC1)N1CCOCC1 ZINC000503703027 1072481691 /nfs/dbraw/zinc/48/16/91/1072481691.db2.gz WKUOMHOEUKDDRC-UHFFFAOYSA-N 0 2 392.368 -0.556 20 5 GBBDLN O=C(CN1C(=O)CCC1=O)N1CCN(C(=O)c2cc(O)ccc2[N+](=O)[O-])CC1 ZINC000507156642 1073050234 /nfs/dbraw/zinc/05/02/34/1073050234.db2.gz ULRVXASARQYJKS-UHFFFAOYSA-N 0 2 390.352 -0.266 20 5 GBBDLN O=C(CN1CCN(C(=O)c2cc(O)ccc2[N+](=O)[O-])CC1)N1CCOCC1 ZINC000548735204 1072348666 /nfs/dbraw/zinc/34/86/66/1072348666.db2.gz TVXXKZCLSMLFQG-UHFFFAOYSA-N 0 2 378.385 -0.083 20 5 GBBDLN Cn1cc([N+](=O)[O-])c(S(=O)(=O)NC[C@@H](N2CCOCC2)C(F)(F)F)n1 ZINC000599315656 530080360 /nfs/dbraw/zinc/08/03/60/530080360.db2.gz KUSWXDBUYBPJIN-SECBINFHSA-N 0 2 387.340 -0.130 20 5 GBBDLN Cn1cc([N+](=O)[O-])c(S(=O)(=O)NC[C@H](N2CCOCC2)C(F)(F)F)n1 ZINC000599315657 530080429 /nfs/dbraw/zinc/08/04/29/530080429.db2.gz KUSWXDBUYBPJIN-VIFPVBQESA-N 0 2 387.340 -0.130 20 5 GBBDLN CCn1cc(S(=O)(=O)N2CC[NH+](C(C)(C)C(=O)[O-])CC2)c([N+](=O)[O-])n1 ZINC000600658251 530136343 /nfs/dbraw/zinc/13/63/43/530136343.db2.gz ZTCQCNFCSZVHMQ-UHFFFAOYSA-N 0 2 375.407 -0.019 20 5 GBBDLN COc1cc([N+](=O)[O-])ccc1Oc1c(-c2nn[nH]n2)c(=O)n(C)c(=O)n1C ZINC000737051388 598246842 /nfs/dbraw/zinc/24/68/42/598246842.db2.gz IZJIRVUIKDGFBM-UHFFFAOYSA-N 0 2 375.301 -0.027 20 5 GBBDLN Cn1c(=O)c(-c2nn[nH]n2)c(NCCOc2ccc([N+](=O)[O-])cc2)n(C)c1=O ZINC000737595114 598593931 /nfs/dbraw/zinc/59/39/31/598593931.db2.gz GNRVHVKHUGXSLZ-UHFFFAOYSA-N 0 2 388.344 -0.337 20 5 GBBDLN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000739272154 599779452 /nfs/dbraw/zinc/77/94/52/599779452.db2.gz DNAYTIKCHYIXDO-JTQLQIEISA-N 0 2 387.308 -0.274 20 5 GBBDLN O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000739272154 599779450 /nfs/dbraw/zinc/77/94/50/599779450.db2.gz DNAYTIKCHYIXDO-JTQLQIEISA-N 0 2 387.308 -0.274 20 5 GBBDLN CN(CC[NH+]1CCN(C(=O)[O-])CC1)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000739687870 602435120 /nfs/dbraw/zinc/43/51/20/602435120.db2.gz RPVKXATZNVQNLF-UHFFFAOYSA-N 0 2 387.418 -0.026 20 5 GBBDLN O=C([O-])[C@@H]1C[C@@H](O)C[N@@H+]1CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000740056414 600311928 /nfs/dbraw/zinc/31/19/28/600311928.db2.gz BMGOPUCYYZRKIT-CABCVRRESA-N 0 2 378.385 -0.237 20 5 GBBDLN O=C([O-])[C@@H]1C[C@@H](O)C[N@H+]1CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000740056414 600311925 /nfs/dbraw/zinc/31/19/25/600311925.db2.gz BMGOPUCYYZRKIT-CABCVRRESA-N 0 2 378.385 -0.237 20 5 GBBDLN C[C@@H]1CN(c2nccnc2-c2nn[nH]n2)CCN1CCn1ccc([N+](=O)[O-])n1 ZINC000820804408 606785647 /nfs/dbraw/zinc/78/56/47/606785647.db2.gz RVPBBZXCQJCEDV-LLVKDONJSA-N 0 2 385.392 -0.028 20 5 GBBDLN C[C@H]1CN(c2nccnc2-c2nn[nH]n2)CCN1CCn1ccc([N+](=O)[O-])n1 ZINC000820804409 606785638 /nfs/dbraw/zinc/78/56/38/606785638.db2.gz RVPBBZXCQJCEDV-NSHDSACASA-N 0 2 385.392 -0.028 20 5 GBBDLN CCc1nn(C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)c(=O)c(-c2nn[nH]n2)c1CC ZINC000821516718 599306063 /nfs/dbraw/zinc/30/60/63/599306063.db2.gz ARMQEIGNYNRCOO-JTQLQIEISA-N 0 2 389.376 -0.286 20 5 GBBDLN CCc1nn(C[C@H](O)Cn2cc([N+](=O)[O-])cn2)c(=O)c(-c2nn[nH]n2)c1CC ZINC000821516722 599306037 /nfs/dbraw/zinc/30/60/37/599306037.db2.gz ARMQEIGNYNRCOO-SNVBAGLBSA-N 0 2 389.376 -0.286 20 5 GBBDLN COc1cc[nH]c(=NNS(=O)(=O)c2cccc([N+](=O)[O-])c2-c2nn[nH]n2)n1 ZINC000821903951 607154243 /nfs/dbraw/zinc/15/42/43/607154243.db2.gz OOPBCSZURDOSGI-UHFFFAOYSA-N 0 2 393.345 -0.121 20 5 GBBDLN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cnn(CCO)c2)c1-c1nn[nH]n1 ZINC000823648335 607156162 /nfs/dbraw/zinc/15/61/62/607156162.db2.gz UYVYTOLECNMCLR-UHFFFAOYSA-N 0 2 380.346 -0.236 20 5 GBBDLN COc1ccc(OCCn2c(=O)c(-c3nn[nH]n3)cn(C)c2=O)c([N+](=O)[O-])c1 ZINC000826211579 608095541 /nfs/dbraw/zinc/09/55/41/608095541.db2.gz LLEPDHJORQCBGQ-UHFFFAOYSA-N 0 2 389.328 -0.277 20 5 GBBDLN Cn1c(=O)c(-c2nn[nH]n2)c(N2CCc3c(cccc3[N+](=O)[O-])C2)n(C)c1=O ZINC000826355530 607937491 /nfs/dbraw/zinc/93/74/91/607937491.db2.gz DOSUQYZMXLSJBV-UHFFFAOYSA-N 0 2 384.356 -0.265 20 5 GBBDLN Cn1cc(-c2nn[nH]n2)c(=O)n(C[C@@H](O)COc2ccccc2[N+](=O)[O-])c1=O ZINC000826356231 609491071 /nfs/dbraw/zinc/49/10/71/609491071.db2.gz HNJBXKBDQXOJON-SECBINFHSA-N 0 2 389.328 -0.925 20 5 GBBDLN Cn1cc(-c2nn[nH]n2)c(=O)n(C[C@H](O)COc2ccccc2[N+](=O)[O-])c1=O ZINC000826356232 609490967 /nfs/dbraw/zinc/49/09/67/609490967.db2.gz HNJBXKBDQXOJON-VIFPVBQESA-N 0 2 389.328 -0.925 20 5 GBBDLN Cn1cc(-c2nn[nH]n2)c(=O)n(Cc2nc(-c3cccc([N+](=O)[O-])c3)no2)c1=O ZINC000826356751 608095788 /nfs/dbraw/zinc/09/57/88/608095788.db2.gz DOAQYPKXUYZZCZ-UHFFFAOYSA-N 0 2 397.311 -0.266 20 5 GBBDLN Cn1cc(-c2nn[nH]n2)c(=O)n(Cc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c1=O ZINC000826356898 608096487 /nfs/dbraw/zinc/09/64/87/608096487.db2.gz KDNXYVOIEZRGGW-UHFFFAOYSA-N 0 2 397.311 -0.266 20 5 GBBDLN Cn1cc(-c2nn[nH]n2)c(=O)n(Cc2nc(-c3ccc([N+](=O)[O-])cc3)no2)c1=O ZINC000826357292 608096328 /nfs/dbraw/zinc/09/63/28/608096328.db2.gz ZFLFDOJVRIQEBC-UHFFFAOYSA-N 0 2 397.311 -0.266 20 5 GBBDLN O=[N+]([O-])c1cccc(S(=O)(=O)NC2CC[NH+](CCO)CC2)c1-c1nn[n-]n1 ZINC000826500449 607633135 /nfs/dbraw/zinc/63/31/35/607633135.db2.gz YQFXUJZFDGMHNX-UHFFFAOYSA-N 0 2 397.417 -0.490 20 5 GBBDLN C[N@H+]1CCN(C(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)[C@H](CNC(=O)[O-])C1 ZINC000828501556 604632470 /nfs/dbraw/zinc/63/24/70/604632470.db2.gz WTUWLRHCPJCOOZ-CYBMUJFWSA-N 0 2 379.373 -0.265 20 5 GBBDLN C[N@@H+]1CCN(C(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)[C@H](CNC(=O)[O-])C1 ZINC000828501556 604632469 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