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(c1ccccc1)[C@@H]1[C@H](c2ccccc2)C([N+](=O)[O-])[C@@H]2c3ccccc3C=NN12 ZINC000004372499 570719360 /nfs/dbraw/zinc/71/93/60/570719360.db2.gz AQNMCDPYPROWTM-LDVJMBRRSA-N 0 1 397.434 4.071 50 5 GIBAMN C[C@H](Nc1cc(N2CCN(C)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000004455733 204045954 /nfs/dbraw/zinc/04/59/54/204045954.db2.gz OTXPFTWCIBMJHF-LXGFQCHUSA-N 0 1 398.551 4.363 50 5 GIBAMN Cc1ccc(-c2n[nH]c(SCC(=O)Nc3cc(C)c(C)cc3[N+](=O)[O-])n2)cc1 ZINC000005211172 204118793 /nfs/dbraw/zinc/11/87/93/204118793.db2.gz SFPPKHAPOCQIOX-UHFFFAOYSA-N 0 1 397.460 4.036 50 5 GIBAMN O=c1cc(CN2CCN(c3ccc(F)cc3)CC2)c2c(ccc3ccccc32)o1 ZINC000054105957 570440875 /nfs/dbraw/zinc/44/08/75/570440875.db2.gz HHHVBKKFHYKREO-UHFFFAOYSA-N 0 1 388.442 4.408 50 5 GIBAMN Cc1ccc2nc(SCC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)[nH]c2c1 ZINC000002730863 817398966 /nfs/dbraw/zinc/39/89/66/817398966.db2.gz GWSPTAVQZDPNRK-UHFFFAOYSA-N 0 1 399.457 4.120 50 5 GIBAMN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 ZINC000004699632 204065469 /nfs/dbraw/zinc/06/54/69/204065469.db2.gz FGNZPMZHJQHKTB-UHFFFAOYSA-N 0 1 380.731 4.068 50 5 GIBAMN O=[N+]([O-])c1cccc(CN2CCC(Nc3ccc(Br)cc3)CC2)c1 ZINC000004749431 204073749 /nfs/dbraw/zinc/07/37/49/204073749.db2.gz IYJHYAYNOINYPO-UHFFFAOYSA-N 0 1 390.281 4.434 50 5 GIBAMN COc1ccc([C@H](CNc2ccc(C(C)=O)cc2[N+](=O)[O-])N2CCCC2)cc1 ZINC000008724083 204286466 /nfs/dbraw/zinc/28/64/66/204286466.db2.gz JUFXBLMLAMOHAG-NRFANRHFSA-N 0 1 383.448 4.055 50 5 GIBAMN O=C(N[C@H](c1cccs1)c1ccccc1)c1n[nH]c2ccc([N+](=O)[O-])cc21 ZINC000036395044 205015774 /nfs/dbraw/zinc/01/57/74/205015774.db2.gz CMDBMYJOARIGBR-KRWDZBQOSA-N 0 1 378.413 4.052 50 5 GIBAMN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1 ZINC000000857564 570662286 /nfs/dbraw/zinc/66/22/86/570662286.db2.gz SYSQUGFVNFXIIT-UHFFFAOYSA-N 0 1 395.396 4.204 50 5 GIBAMN O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccccc2-c2ccccc2)c2nonc21 ZINC000004017568 204023823 /nfs/dbraw/zinc/02/38/23/204023823.db2.gz CWSNKMBMYLDPEB-UHFFFAOYSA-N 0 1 377.316 4.450 50 5 GIBAMN Cn1ncc2c1nc1c(oc3cc(O)cc(O)c31)c2-c1cc2ccccc2[nH]c1=O ZINC000409415519 231204617 /nfs/dbraw/zinc/20/46/17/231204617.db2.gz NIAXOKOORRVCBB-UHFFFAOYSA-N 0 1 398.378 4.200 50 5 GIBAMN O=[N+]([O-])c1ccc(CN2CCC(Nc3ccc(Br)cc3)CC2)cc1 ZINC000004749432 204073796 /nfs/dbraw/zinc/07/37/96/204073796.db2.gz ZENOOLGKIXAHMP-UHFFFAOYSA-N 0 1 390.281 4.434 50 5 GIBAMN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc2ccc(Cl)cc2[nH]1 ZINC000004484901 204047030 /nfs/dbraw/zinc/04/70/30/204047030.db2.gz OQBGFXGZBSCCMW-UHFFFAOYSA-N 0 1 376.825 4.164 50 5 GIBAMN CCOc1ccc(-c2cnc(NCc3ccc([N+](=O)[O-])cc3)n2CCOC)cc1 ZINC000004679106 204063599 /nfs/dbraw/zinc/06/35/99/204063599.db2.gz JXILHESAAXCAFH-UHFFFAOYSA-N 0 1 396.447 4.116 50 5 GIBAMN O=C(N[C@@H](c1cccs1)c1ccc(F)cc1)c1n[nH]c2ccc([N+](=O)[O-])cc21 ZINC000036395051 205016071 /nfs/dbraw/zinc/01/60/71/205016071.db2.gz GVEUQSVQOUQLDU-QGZVFWFLSA-N 0 1 396.403 4.191 50 5 GIBAMN CCCc1[nH]nc(C(=O)N2Cc3ccccc3[C@H](c3ccccc3)C2)c1[N+](=O)[O-] ZINC000170623541 570881776 /nfs/dbraw/zinc/88/17/76/570881776.db2.gz JZCIIWYOXOTXBR-SFHVURJKSA-N 0 1 390.443 4.058 50 5 GIBAMN O=[N+]([O-])c1ccc(-c2cc(-c3ccc(I)cc3)[nH]n2)cc1 ZINC000001233235 817375856 /nfs/dbraw/zinc/37/58/56/817375856.db2.gz HQAZIQKFSNOSOC-UHFFFAOYSA-N 0 1 391.168 4.257 50 5 GIBAMN O=[N+]([O-])c1cc2c(cc1CN[C@@H](Cc1ccccc1)c1ccccc1)OCO2 ZINC000019721004 818604300 /nfs/dbraw/zinc/60/43/00/818604300.db2.gz WFCKVFCWBCCEQH-IBGZPJMESA-N 0 1 376.412 4.397 50 5 GIBAMN O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(C2CCC(c3ccccc3)CC2)CC1 ZINC000005061266 204108660 /nfs/dbraw/zinc/10/86/60/204108660.db2.gz PAAXSSXIQHUDQC-UHFFFAOYSA-N 0 1 393.487 4.079 50 5 GIBAMN O=[N+]([O-])c1ccc(Sc2nc3ccc(Br)cc3[nH]2)c([N+](=O)[O-])c1 ZINC000005728856 204149345 /nfs/dbraw/zinc/14/93/45/204149345.db2.gz JDADTKFTZRPNOW-UHFFFAOYSA-N 0 1 395.194 4.293 50 5 GIBAMN O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)cc1C(F)(F)F ZINC000008195583 818016753 /nfs/dbraw/zinc/01/67/53/818016753.db2.gz YDPANGLBLFAAHP-UHFFFAOYSA-N 0 1 398.721 4.207 50 5 GIBAMN C[C@@H](Nc1cc(N2CCN(C)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000004455734 204046107 /nfs/dbraw/zinc/04/61/07/204046107.db2.gz OTXPFTWCIBMJHF-DNBYOKIBSA-N 0 1 398.551 4.363 50 5 GIBAMN C[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N1CCC(c2c[nH]c3ccccc32)CC1 ZINC000010140470 204332024 /nfs/dbraw/zinc/33/20/24/204332024.db2.gz ODXYDNOJKFYIMI-HNNXBMFYSA-N 0 1 392.459 4.283 50 5 GIBAMN O=C(N[C@H](c1cccs1)c1ccc(F)cc1)c1n[nH]c2ccc([N+](=O)[O-])cc21 ZINC000036395052 205016211 /nfs/dbraw/zinc/01/62/11/205016211.db2.gz GVEUQSVQOUQLDU-KRWDZBQOSA-N 0 1 396.403 4.191 50 5 GIBAMN CN(C)CCN1C(=O)c2oc3c4ccccc4ccc3c(=O)c2[C@H]1c1ccccc1 ZINC000011614617 570235090 /nfs/dbraw/zinc/23/50/90/570235090.db2.gz YZVCHWMBLDHNRQ-OAQYLSRUSA-N 0 1 398.462 4.053 50 5 GIBAMN CCOC(=O)c1cnc2c(C)c(C)ccc2c1Nc1cc([N+](=O)[O-])ccc1O ZINC000001916086 570448422 /nfs/dbraw/zinc/44/84/22/570448422.db2.gz VNGBEDDAGHQMBD-UHFFFAOYSA-N 0 1 381.388 4.386 50 5 GIBAMN Cc1ccc2sc(N(CCN(C)C)C(=O)c3ccc([N+](=O)[O-])cc3)nc2c1C ZINC000004359371 570701463 /nfs/dbraw/zinc/70/14/63/570701463.db2.gz UPHMHAUMOITCIF-UHFFFAOYSA-N 0 1 398.488 4.030 50 5 GIBAMN CCC(=O)N(c1ccc(F)cc1)C1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000037587639 205030089 /nfs/dbraw/zinc/03/00/89/205030089.db2.gz RLGOFNWWFWYUBA-UHFFFAOYSA-N 0 1 385.439 4.142 50 5 GIBAMN CC(=C\c1ccc([N+](=O)[O-])cc1)/C=C1\CO[C@H](c2oc(=O)c(C)c(O)c2C)C1 ZINC000100088792 570263489 /nfs/dbraw/zinc/26/34/89/570263489.db2.gz PTRFPVQLWKAVMI-UVOZBEEISA-N 0 1 383.400 4.362 50 5 GIBAMN O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000004276149 817515997 /nfs/dbraw/zinc/51/59/97/817515997.db2.gz LTXCSLQIFYBVIT-UHFFFAOYSA-N 0 1 379.159 4.204 50 5 GIBAMN CSc1nc2n(n1)[C@@H](c1cc([N+](=O)[O-])ccc1Cl)C1=C(CCCC1=O)N2 ZINC000102670918 208409622 /nfs/dbraw/zinc/40/96/22/208409622.db2.gz IIORSUQCFXAUDR-AWEZNQCLSA-N 0 1 391.840 4.233 50 5 GIBAMN C[C@@H]1CCc2c3cc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)ccc3oc2C1 ZINC000005091206 570415125 /nfs/dbraw/zinc/41/51/25/570415125.db2.gz AWOSPXXUNRKQNP-GFCCVEGCSA-N 0 1 386.429 4.267 50 5 GIBAMN Cc1[nH]c(S[C@@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)nc1Cc1ccccc1 ZINC000009946519 206372908 /nfs/dbraw/zinc/37/29/08/206372908.db2.gz KHRSCSDMNUKXCP-AWEZNQCLSA-N 0 1 396.472 4.336 50 5 GIBAMN O=c1cc(CN2CCN(Cc3ccccc3)CC2)c2c(ccc3ccccc32)o1 ZINC000020412448 207191223 /nfs/dbraw/zinc/19/12/23/207191223.db2.gz MNBLMRMWUMIHFZ-UHFFFAOYSA-N 0 1 384.479 4.264 50 5 GIBAMN COc1ccc2nc(S[C@@H](C)c3nnc(-c4ccc([N+](=O)[O-])cc4)o3)[nH]c2c1 ZINC000006930854 570709900 /nfs/dbraw/zinc/70/99/00/570709900.db2.gz CPQUKLHTKQBEJQ-JTQLQIEISA-N 0 1 397.416 4.383 50 5 GIBAMN CCCc1[nH]nc(C(=O)N2Cc3ccccc3[C@@H](c3ccccc3)C2)c1[N+](=O)[O-] ZINC000170623542 570881829 /nfs/dbraw/zinc/88/18/29/570881829.db2.gz JZCIIWYOXOTXBR-GOSISDBHSA-N 0 1 390.443 4.058 50 5 GIBAMN CSc1nc2n(n1)[C@H](c1ccccc1[N+](=O)[O-])C1=C(CC(C)(C)CC1=O)N2 ZINC000104160001 570896106 /nfs/dbraw/zinc/89/61/06/570896106.db2.gz VQCARNMMXJKKME-OAHLLOKOSA-N 0 1 385.449 4.216 50 5 GIBAMN CCC(=O)N(c1cccc(C)c1)C1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000037580720 571034438 /nfs/dbraw/zinc/03/44/38/571034438.db2.gz JGJHWFVUMYVFCH-UHFFFAOYSA-N 0 1 381.476 4.311 50 5 GIBAMN COc1cc(CN2CCC3(C=Cc4ccccc43)CC2)c([N+](=O)[O-])cc1OC ZINC000001231666 206369550 /nfs/dbraw/zinc/36/95/50/206369550.db2.gz DGZRJNNCKUGHIJ-UHFFFAOYSA-N 0 1 380.444 4.173 50 5 GIBAMN Cc1cc(O)c(C2=Nc3ccccc3N[C@@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)o1 ZINC000034654382 570342859 /nfs/dbraw/zinc/34/28/59/570342859.db2.gz LDYGOSJQDOTVGG-QGZVFWFLSA-N 0 1 391.383 4.240 50 5 GIBAMN O=C(NC1CC1)c1ccc(CN(Cc2ccc(Cl)c([N+](=O)[O-])c2)C2CC2)cc1 ZINC000079109582 570510051 /nfs/dbraw/zinc/51/00/51/570510051.db2.gz YHTANZQVWAUDQB-UHFFFAOYSA-N 0 1 399.878 4.305 50 5 GIBAMN CCC(=O)N(c1ccc(C)cc1)C1CCN(Cc2ccccc2[N+](=O)[O-])CC1 ZINC000034675646 570678842 /nfs/dbraw/zinc/67/88/42/570678842.db2.gz AQGAVHVZAJLKQM-UHFFFAOYSA-N 0 1 381.476 4.311 50 5 GIBAMN Cn1c(-c2cccc([N+](=O)[O-])c2)cnc1NCc1ccc(Br)cc1 ZINC000004678432 570824398 /nfs/dbraw/zinc/82/43/98/570824398.db2.gz VMTCHJZXESQKBW-UHFFFAOYSA-N 0 1 387.237 4.370 50 5 GIBAMN CSc1nc2n(n1)[C@H](c1cc([N+](=O)[O-])ccc1Cl)C1=C(CCCC1=O)N2 ZINC000102670915 570856491 /nfs/dbraw/zinc/85/64/91/570856491.db2.gz IIORSUQCFXAUDR-CQSZACIVSA-N 0 1 391.840 4.233 50 5 GIBAMN Cc1cc2nc(N(CCN(C)C)C(=O)c3ccc([N+](=O)[O-])cc3)sc2cc1C ZINC000004586159 570919799 /nfs/dbraw/zinc/91/97/99/570919799.db2.gz FMZTZGSWJAJHFX-UHFFFAOYSA-N 0 1 398.488 4.030 50 5 GIBAMN CCc1ccc(-c2n[nH]c(S[C@@H](C)C(=O)Nc3ccccc3[N+](=O)[O-])n2)cc1 ZINC000006214811 570342667 /nfs/dbraw/zinc/34/26/67/570342667.db2.gz IWKRGKXENPLPKD-LBPRGKRZSA-N 0 1 397.460 4.062 50 5 GIBAMN O=[N+]([O-])c1cc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)ccc1Cl ZINC000007428301 570842225 /nfs/dbraw/zinc/84/22/25/570842225.db2.gz JVYMJMAJFRNSGH-UHFFFAOYSA-N 0 1 381.624 4.356 50 5 GIBAMN CC(C)C(=O)N(c1ccccc1)C1CCN(Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000037559510 571031460 /nfs/dbraw/zinc/03/14/60/571031460.db2.gz ZBSHKTQWJIVJNC-UHFFFAOYSA-N 0 1 381.476 4.248 50 5 GIBAMN CC(C)C(=O)N(c1ccc(F)cc1)C1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000037587631 571034409 /nfs/dbraw/zinc/03/44/09/571034409.db2.gz KNBWOLZRCOEDHH-UHFFFAOYSA-N 0 1 399.466 4.388 50 5 GIBAMN O=C(Nc1ccc(-c2nc3ccccc3o2)c(O)c1)c1cccc([N+](=O)[O-])c1 ZINC000001208992 206368130 /nfs/dbraw/zinc/36/81/30/206368130.db2.gz YZGYNNQQTWXMPC-UHFFFAOYSA-N 0 1 375.340 4.361 50 5 GIBAMN Cc1ccc(C(=O)N[C@@H](c2ccccc2)c2ccc3nc[nH]c3c2)cc1[N+](=O)[O-] ZINC000025033127 207299374 /nfs/dbraw/zinc/29/93/74/207299374.db2.gz MFUIMCSYROSETP-NRFANRHFSA-N 0 1 386.411 4.299 50 5 GIBAMN O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)C([N+](=O)[O-])[C@H]2c3ccccc3C=NN21 ZINC000016037659 570313608 /nfs/dbraw/zinc/31/36/08/570313608.db2.gz AQNMCDPYPROWTM-ODAXIHTASA-N 0 1 397.434 4.071 50 5 GIBAMN Cc1ccc2c(c1)[C@@H]1C[N@@H+](C)CC[C@@H]1N2C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000003176147 817419731 /nfs/dbraw/zinc/41/97/31/817419731.db2.gz FOGUUDKNVIFNSE-YJBOKZPZSA-N 0 1 385.851 4.005 50 5 GIBAMN COc1ccc(CN2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c2ccccc12 ZINC000000865153 206328808 /nfs/dbraw/zinc/32/88/08/206328808.db2.gz BFRDBRBGAXZPIF-UHFFFAOYSA-N 0 1 391.471 4.074 50 5 GIBAMN Cn1c(-c2cccc([N+](=O)[O-])c2)cnc1NCc1cccc(Br)c1 ZINC000004678439 570824453 /nfs/dbraw/zinc/82/44/53/570824453.db2.gz GOXDMRDCAWQUNC-UHFFFAOYSA-N 0 1 387.237 4.370 50 5 GIBAMN Cn1c(-c2ccc(Br)cc2)cnc1NCc1cccc([N+](=O)[O-])c1 ZINC000004678633 570824834 /nfs/dbraw/zinc/82/48/34/570824834.db2.gz PAEJJQSEHBADSP-UHFFFAOYSA-N 0 1 387.237 4.370 50 5 GIBAMN CN(Cc1ccc(Cl)cc1Cl)C(=O)c1[nH]nc2ccc([N+](=O)[O-])cc21 ZINC000012520642 570827073 /nfs/dbraw/zinc/82/70/73/570827073.db2.gz ZMEJAXWNJNXESC-UHFFFAOYSA-N 0 1 379.203 4.050 50 5 GIBAMN C[C@H](C(=O)Nc1cccc([N+](=O)[O-])c1)N1CCC(c2c[nH]c3ccccc32)CC1 ZINC000010139984 206373812 /nfs/dbraw/zinc/37/38/12/206373812.db2.gz WXCFVXIMMZYTEV-OAHLLOKOSA-N 0 1 392.459 4.283 50 5 GIBAMN CN1CCN(Cc2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)CC1 ZINC000001406215 206378758 /nfs/dbraw/zinc/37/87/58/206378758.db2.gz HRGXNVAXDCCHTJ-UHFFFAOYSA-N 0 1 377.897 4.147 50 5 GIBAMN Cc1ccc(C(=O)N[C@H](c2ccccc2)c2ccc3nc[nH]c3c2)cc1[N+](=O)[O-] ZINC000025033132 207299706 /nfs/dbraw/zinc/29/97/06/207299706.db2.gz MFUIMCSYROSETP-OAQYLSRUSA-N 0 1 386.411 4.299 50 5 GIBAMN O=C(N[C@@H](c1cccs1)c1ccccc1)c1n[nH]c2ccc([N+](=O)[O-])cc21 ZINC000036395045 570678624 /nfs/dbraw/zinc/67/86/24/570678624.db2.gz CMDBMYJOARIGBR-QGZVFWFLSA-N 0 1 378.413 4.052 50 5 GIBAMN CC(C)N1CCc2c(sc3c2C(=O)N[C@@H](/C=C\c2ccc([N+](=O)[O-])cc2)N3)C1 ZINC000004555238 570882037 /nfs/dbraw/zinc/88/20/37/570882037.db2.gz XHHNZJBIULDCMU-CTEOGUNLSA-N 0 1 398.488 4.192 50 5 GIBAMN CSc1ccccc1-c1nnc(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])o1 ZINC000004585574 570918831 /nfs/dbraw/zinc/91/88/31/570918831.db2.gz 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