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(Cn1c2ccccc2c(=O)c2ccccc21)N1CCOCC1 ZINC000005395213 181238619 /nfs/dbraw/zinc/23/86/19/181238619.db2.gz WNCPBNHZFMJLTL-UHFFFAOYSA-N 0 0 322.364 2.014 40 5 DEBBRN O=[N+]([O-])c1c[nH]nc1N1CCN(Cc2ccccc2Cl)CC1 ZINC000022239232 182314744 /nfs/dbraw/zinc/31/47/44/182314744.db2.gz YVURVKVKSQFJOG-UHFFFAOYSA-N 0 0 321.768 2.294 40 5 DEBBRN C[C@H]1CCCC[C@H]1n1ccc2nc3ccn(N)c(=O)c3cc2c1=O ZINC000040398615 183061292 /nfs/dbraw/zinc/06/12/92/183061292.db2.gz MNVVLMDRNYRTLT-MEDUHNTESA-N 0 0 324.384 2.176 40 5 DEBBRN CCOC(=O)C(C(=O)OCC)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000044200540 183398482 /nfs/dbraw/zinc/39/84/82/183398482.db2.gz SLPUCKKOZVJCJW-UHFFFAOYSA-N 0 0 315.709 2.458 40 5 DEBBRN O=c1oc2ccccc2cc1-n1nnc2cc([N+](=O)[O-])ccc21 ZINC000001612548 285229151 /nfs/dbraw/zinc/22/91/51/285229151.db2.gz HJTGLHKBJWOBPO-UHFFFAOYSA-N 0 0 308.253 2.435 40 5 DEBBRN CC(=O)CC[C@H](CCC[C@@H](CCC(C)=O)[N+](=O)[O-])[N+](=O)[O-] ZINC000001595442 401709170 /nfs/dbraw/zinc/70/91/70/401709170.db2.gz UFIRUAZYPUGOBZ-STQMWFEESA-N 0 0 302.327 2.186 40 5 DEBBRN CC[C@](Cl)(C(=O)c1ccc([N+](=O)[O-])cc1)S(C)(=O)=O ZINC000096518390 402098506 /nfs/dbraw/zinc/09/85/06/402098506.db2.gz YPKLEPPAYVHZDT-LLVKDONJSA-N 0 0 305.739 2.167 40 5 DEBBRN CCCOC(=O)c1ccc(Sc2nc[nH]n2)c([N+](=O)[O-])c1 ZINC000070462351 402262060 /nfs/dbraw/zinc/26/20/60/402262060.db2.gz FIRLGYAXYVAQHZ-UHFFFAOYSA-N 0 0 308.319 2.431 40 5 DEBBRN CCOc1cc(I)c(N)c([N+](=O)[O-])c1 ZINC000226289243 276370133 /nfs/dbraw/zinc/37/01/33/276370133.db2.gz XCCYGFNDRQQJFY-UHFFFAOYSA-N 0 0 308.075 2.180 40 5 DEBBRN O=C(COC(=O)c1ccccc1)Nc1cccc([N+](=O)[O-])c1 ZINC000003398846 181015298 /nfs/dbraw/zinc/01/52/98/181015298.db2.gz QFNPQEJQXOAWLI-UHFFFAOYSA-N 0 0 300.270 2.390 40 5 DEBBRN C[C@H]1CCCCN1S(=O)(=O)Oc1ccc([N+](=O)[O-])cc1 ZINC000005529169 181253840 /nfs/dbraw/zinc/25/38/40/181253840.db2.gz RFONWHCTKVPPOO-JTQLQIEISA-N 0 0 300.336 2.093 40 5 DEBBRN COc1ccc(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1 ZINC000005559940 181257521 /nfs/dbraw/zinc/25/75/21/181257521.db2.gz UKCMBIUWCJHPNT-UHFFFAOYSA-N 0 0 304.306 2.055 40 5 DEBBRN COc1ccc(NP2(=O)OCC(C)([N+](=O)[O-])CO2)cc1 ZINC000001674405 401709757 /nfs/dbraw/zinc/70/97/57/401709757.db2.gz PCZBFATYDHCIMM-UHFFFAOYSA-N 0 0 302.223 2.297 40 5 DEBBRN CCNc1nc(Nc2ccc(F)cc2[N+](=O)[O-])cc(C2CC2)n1 ZINC000329018951 404202815 /nfs/dbraw/zinc/20/28/15/404202815.db2.gz NUFFKQBEUWPGSL-UHFFFAOYSA-N 0 0 317.324 2.421 40 5 DEBBRN NC(=O)COc1ccccc1CNc1ccc([N+](=O)[O-])cc1 ZINC000408610624 534344442 /nfs/dbraw/zinc/34/44/42/534344442.db2.gz QSUWBHCPOOEPSU-UHFFFAOYSA-N 0 0 301.302 2.071 40 5 DEBBRN CN1C(=O)N/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C1=O ZINC000409192145 530045704 /nfs/dbraw/zinc/04/57/04/530045704.db2.gz AWTOFTDDOHOONU-WQLSENKSSA-N 0 0 313.269 2.377 40 5 DEBBRN COc1c(C(=O)N2CCN(C)CC2)cc(C(C)C)cc1[N+](=O)[O-] ZINC000072206673 191077274 /nfs/dbraw/zinc/07/72/74/191077274.db2.gz OINOBDCQMHWTEB-UHFFFAOYSA-N 0 0 321.377 2.114 40 5 DEBBRN COCCc1nnc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)s1 ZINC000005248433 353993744 /nfs/dbraw/zinc/99/37/44/353993744.db2.gz BRAYXKCMFINSQE-UHFFFAOYSA-N 0 0 323.334 2.279 40 5 DEBBRN Cc1cc(C)c(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])c(C)c1 ZINC000006201306 353995402 /nfs/dbraw/zinc/99/54/02/353995402.db2.gz SPSHNTBYZTWECT-SNAWJCMRSA-N 0 0 301.302 2.067 40 5 DEBBRN COC(=O)[C@](C)(Br)Cc1cccc([N+](=O)[O-])c1 ZINC000005214594 181217425 /nfs/dbraw/zinc/21/74/25/181217425.db2.gz RPDUHBRAXKPRIG-LLVKDONJSA-N 0 0 302.124 2.464 40 5 DEBBRN COc1cc([C@H](O)C[N+](=O)[O-])ccc1OC(=O)c1ccccc1 ZINC000016196093 182036284 /nfs/dbraw/zinc/03/62/84/182036284.db2.gz WYUCJPHRKUYLIQ-CYBMUJFWSA-N 0 0 317.297 2.225 40 5 DEBBRN Nc1nc(N)nc(-c2ccccc2-c2ccccc2[N+](=O)[O-])n1 ZINC000001714931 401710387 /nfs/dbraw/zinc/71/03/87/401710387.db2.gz AOGXCLFEBAMIHV-UHFFFAOYSA-N 0 0 308.301 2.278 40 5 DEBBRN COc1ccc(CNC(=S)Nc2ccc([N+](=O)[O-])cn2)cc1 ZINC000223924794 402313024 /nfs/dbraw/zinc/31/30/24/402313024.db2.gz STWCVFYVURAYFM-UHFFFAOYSA-N 0 0 318.358 2.485 40 5 DEBBRN CCOC(=O)[C@@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2CC)C1 ZINC000226314675 402327260 /nfs/dbraw/zinc/32/72/60/402327260.db2.gz QJKHEWGFTHOGJQ-LLVKDONJSA-N 0 0 306.318 2.073 40 5 DEBBRN CCOC(=O)c1ccc(N2C[C@@H](C)O[C@H](C)C2)c([N+](=O)[O-])c1 ZINC000226300644 276299549 /nfs/dbraw/zinc/29/95/49/276299549.db2.gz IKIWTQRZRZWABM-GHMZBOCLSA-N 0 0 308.334 2.385 40 5 DEBBRN O=c1c2ccccc2ncn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000003149256 280392334 /nfs/dbraw/zinc/39/23/34/280392334.db2.gz YBWPTOOFOSPZLI-UHFFFAOYSA-N 0 0 312.241 2.202 40 5 DEBBRN CCO[N+]([O-])(OCC)N(C)CP(=O)(OCC)OCC ZINC000002427520 717094159 /nfs/dbraw/zinc/09/41/59/717094159.db2.gz JFZKRCVNMPJCNS-UHFFFAOYSA-N 0 0 300.292 2.274 40 5 DEBBRN O=[N+]([O-])c1cccc(F)c1N1CCN(c2ccccn2)CC1 ZINC000258834436 539787055 /nfs/dbraw/zinc/78/70/55/539787055.db2.gz PBLBQJIOJMHZDE-UHFFFAOYSA-N 0 0 302.309 2.456 40 5 DEBBRN O=Cc1ccccc1OCC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000004833214 181158551 /nfs/dbraw/zinc/15/85/51/181158551.db2.gz FAHGZVDPMNXOPE-UHFFFAOYSA-N 0 0 300.270 2.425 40 5 DEBBRN CS(=O)(=O)[N-]c1ccc([N+](=O)[O-])cc1Oc1ccc(O)cc1 ZINC000005138692 181208904 /nfs/dbraw/zinc/20/89/04/181208904.db2.gz XYHFQSKAUPPPBY-UHFFFAOYSA-N 0 0 324.314 2.464 40 5 in-vitro DEBBRN CCOC(=O)COc1ccc(Br)cc1[N+](=O)[O-] ZINC000039957262 183025047 /nfs/dbraw/zinc/02/50/47/183025047.db2.gz SRRPEZQNZGHKTA-UHFFFAOYSA-N 0 0 304.096 2.299 40 5 DEBBRN O=C(Nc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)C(F)(F)F ZINC000039765578 257217498 /nfs/dbraw/zinc/21/74/98/257217498.db2.gz YWJNRRYZKPGKAV-UHFFFAOYSA-N 0 0 302.168 2.146 40 5 DEBBRN O[C@@H]1c2cc3ccc4cccc5ccc(c3c45)c2[C@H](O)[C@@H](O)[C@H]1O ZINC000006094742 285337369 /nfs/dbraw/zinc/33/73/69/285337369.db2.gz KWFVZAJQUSRMCC-FUMNGEBKSA-N 0 0 320.344 2.386 40 5 DEBBRN CC[C@@](Cl)(C(=O)c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000096518395 402098484 /nfs/dbraw/zinc/09/84/84/402098484.db2.gz ZCBAPCCYUWBHNC-NSHDSACASA-N 0 0 305.739 2.167 40 5 DEBBRN COC(=O)c1cc(Cl)c(Sc2nc[nH]n2)c([N+](=O)[O-])c1 ZINC000070462486 402261938 /nfs/dbraw/zinc/26/19/38/402261938.db2.gz GDXXBWCPPOYKAL-UHFFFAOYSA-N 0 0 314.710 2.304 40 5 DEBBRN C[C@H]1CCCC[C@@H]1n1ccc2nc3ccn(N)c(=O)c3cc2c1=O ZINC000040398613 299778583 /nfs/dbraw/zinc/77/85/83/299778583.db2.gz MNVVLMDRNYRTLT-ZBEGNZNMSA-N 0 0 324.384 2.176 40 5 DEBBRN CCc1ccc(S(=O)(=O)NNc2ccccc2[N+](=O)[O-])cc1 ZINC000005555519 190622002 /nfs/dbraw/zinc/62/20/02/190622002.db2.gz IMJTUUOKCAECPN-UHFFFAOYSA-N 0 0 321.358 2.463 40 5 DEBBRN O=[N+]([O-])C[C@@H](CS(=O)(=O)Oc1ccccc1)c1ccccc1 ZINC000003200216 180990950 /nfs/dbraw/zinc/99/09/50/180990950.db2.gz GMCKUTGITJZYSV-AWEZNQCLSA-N 0 0 321.354 2.456 40 5 DEBBRN NC(=S)c1ccccc1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000003850868 181049819 /nfs/dbraw/zinc/04/98/19/181049819.db2.gz UTIFNYMFZRULGY-UHFFFAOYSA-N 0 0 301.327 2.481 40 5 DEBBRN CCS(=O)(=O)[C@](C)(Cl)[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000096520394 193675383 /nfs/dbraw/zinc/67/53/83/193675383.db2.gz YWDMWLXRXDQEGY-QWRGUYRKSA-N 0 0 307.755 2.018 40 5 DEBBRN O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001686021 401709954 /nfs/dbraw/zinc/70/99/54/401709954.db2.gz MDYONHHLJLMUBM-KBPBESRZSA-N 0 0 313.269 2.399 40 5 DEBBRN Cc1ccnc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1 ZINC000013881182 401805190 /nfs/dbraw/zinc/80/51/90/401805190.db2.gz YYRKLVVGURQJNM-UHFFFAOYSA-N 0 0 304.331 2.424 40 5 DEBBRN CCS(=O)(=O)[C@](C)(Cl)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000096518355 402098476 /nfs/dbraw/zinc/09/84/76/402098476.db2.gz UVWIADXAJCNASQ-NSHDSACASA-N 0 0 305.739 2.167 40 5 DEBBRN Cc1ccc(Sc2nnc(C(F)F)n2N)c([N+](=O)[O-])c1 ZINC000216903927 402289979 /nfs/dbraw/zinc/28/99/79/402289979.db2.gz QRSCPXWMAUDPNI-UHFFFAOYSA-N 0 0 301.278 2.297 40 5 DEBBRN COc1cccc(N(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000225021039 402315176 /nfs/dbraw/zinc/31/51/76/402315176.db2.gz VNRJGDWGUUHZQQ-UHFFFAOYSA-N 0 0 322.342 2.429 40 5 DEBBRN C[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)[C@H](O)c1ccccc1 ZINC000006852948 190625346 /nfs/dbraw/zinc/62/53/46/190625346.db2.gz JPHNUNDBIZCGGU-ABAIWWIYSA-N 0 0 300.314 2.447 40 5 DEBBRN Cc1csc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)n1 ZINC000010647300 354017401 /nfs/dbraw/zinc/01/74/01/354017401.db2.gz SWNNMLNNAGDCPE-UHFFFAOYSA-N 0 0 321.314 2.155 40 5 DEBBRN CN(Cc1cccs1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000074856149 191373426 /nfs/dbraw/zinc/37/34/26/191373426.db2.gz AGGYIXUTLIXSIN-UHFFFAOYSA-N 0 0 312.372 2.477 40 5 DEBBRN CCCSc1n[n+]2c(CC)nc3ccccc3c2c(=O)[n-]1 ZINC000588227704 357403152 /nfs/dbraw/zinc/40/31/52/357403152.db2.gz XKYUSEYLRRJTBR-UHFFFAOYSA-O 0 0 301.395 2.121 40 5 DEBBRN Cc1cccc(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000013671280 401802779 /nfs/dbraw/zinc/80/27/79/401802779.db2.gz NMOBDWJBTDKNAA-UHFFFAOYSA-N 0 0 306.343 2.382 40 5 DEBBRN Cc1cc([N+](=O)[O-])ccc1Sc1nnc(C(F)F)n1N ZINC000216903456 402289991 /nfs/dbraw/zinc/28/99/91/402289991.db2.gz IBBXMEBZHIBPGE-UHFFFAOYSA-N 0 0 301.278 2.297 40 5 DEBBRN Cc1cnc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000409203999 227251463 /nfs/dbraw/zinc/25/14/63/227251463.db2.gz BAGRAXOHJLDBEC-UHFFFAOYSA-N 0 0 321.314 2.155 40 5 DEBBRN O=C1[C@H]2[C@@H](C(=O)N1Cc1ccc([N+](=O)[O-])cc1)[C@H]1C=C[C@@H]2CC1 ZINC000005027861 280329063 /nfs/dbraw/zinc/32/90/63/280329063.db2.gz AYWZFTGIMWRJHE-CUFDPUGPSA-N 0 0 312.325 2.292 40 5 DEBBRN O=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccccc2F)cc1 ZINC000007214093 181446245 /nfs/dbraw/zinc/44/62/45/181446245.db2.gz YPFOEWKGOIOWCX-UHFFFAOYSA-N 0 0 310.306 2.212 40 5 DEBBRN CC(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1Br ZINC000008555181 181563796 /nfs/dbraw/zinc/56/37/96/181563796.db2.gz FKWPYONBJYBTHJ-UHFFFAOYSA-N 0 0 318.152 2.190 40 5 DEBBRN O=C1[C@@H]2[C@@H](C(=O)N1Cc1ccc([N+](=O)[O-])cc1)[C@@H]1C=C[C@H]2CC1 ZINC000016383320 182042654 /nfs/dbraw/zinc/04/26/54/182042654.db2.gz AYWZFTGIMWRJHE-NEBZKDRISA-N 0 0 312.325 2.292 40 5 DEBBRN CC(C)CC(=O)Nc1ccc([N+](=O)[O-])cc1N1CCOCC1 ZINC000020611762 401824695 /nfs/dbraw/zinc/82/46/95/401824695.db2.gz LBHMRVWAGGCDHL-UHFFFAOYSA-N 0 0 307.350 2.416 40 5 DEBBRN Cc1c(NC(=O)[C@@H]2CC(=O)N(C(C)C)C2)cccc1[N+](=O)[O-] ZINC000046162492 401966782 /nfs/dbraw/zinc/96/67/82/401966782.db2.gz XHVDVJBWOGAGKW-LLVKDONJSA-N 0 0 305.334 2.099 40 5 DEBBRN NC(=O)c1cn(C(=O)c2ccccc2[N+](=O)[O-])c2ccccc12 ZINC000216959523 402290589 /nfs/dbraw/zinc/29/05/89/402290589.db2.gz YWPRPOIQIBTWDV-UHFFFAOYSA-N 0 0 309.281 2.337 40 5 DEBBRN Cc1ccc(NC(=O)CSc2nccc(=O)[nH]2)cc1[N+](=O)[O-] ZINC000408543831 227244671 /nfs/dbraw/zinc/24/46/71/227244671.db2.gz RNTARSUERJPOSD-UHFFFAOYSA-N 0 0 320.330 2.130 40 5 DEBBRN O=[N+]([O-])c1ccc(C2N=NC(=S)N2C[C@H]2CCCO2)cc1 ZINC000006058898 181309149 /nfs/dbraw/zinc/30/91/49/181309149.db2.gz AFAZLLLNNKTJFF-LLVKDONJSA-N 0 0 306.347 2.321 40 5 DEBBRN O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000009142017 257218060 /nfs/dbraw/zinc/21/80/60/257218060.db2.gz HVFXEZUKEHACAD-QPJJXVBHSA-N 0 0 324.296 2.416 40 5 DEBBRN CCOC(=O)c1cccc([N+](=O)[O-])c1I ZINC000001597023 401708995 /nfs/dbraw/zinc/70/89/95/401708995.db2.gz CUZUJKYHJLBZAC-UHFFFAOYSA-N 0 0 321.070 2.376 40 5 DEBBRN NC(=O)c1ccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1 ZINC000001904375 401710972 /nfs/dbraw/zinc/71/09/72/401710972.db2.gz LCTPKHGGPWPLPJ-RUDMXATFSA-N 0 0 311.297 2.346 40 5 DEBBRN O=C(Cc1ccccc1[N+](=O)[O-])NCCOc1ccc(F)cc1 ZINC000029293924 401855634 /nfs/dbraw/zinc/85/56/34/401855634.db2.gz DTEZUQRFYPFMFZ-UHFFFAOYSA-N 0 0 318.304 2.472 40 5 DEBBRN CCOC(=O)c1ccc(N2C[C@@H](C)O[C@@H](C)C2)c([N+](=O)[O-])c1 ZINC000226300630 402326704 /nfs/dbraw/zinc/32/67/04/402326704.db2.gz IKIWTQRZRZWABM-PHIMTYICSA-N 0 0 308.334 2.385 40 5 DEBBRN CCOc1ccc(CC(=S)N2CCOCC2)cc1[N+](=O)[O-] ZINC000409392448 528419344 /nfs/dbraw/zinc/41/93/44/528419344.db2.gz PLSDGHWHJCAETA-UHFFFAOYSA-N 0 0 310.375 2.196 40 5 DEBBRN CCc1nccn1CCCNC(=O)c1cccc([N+](=O)[O-])c1 ZINC000010313970 354016294 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