smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1nc([N-]C(=O)c2n[nH]c(C)c2[N+](=O)[O-])n[n-]1 ZINC000271245479 389441615 /nfs/dbraw/zinc/44/16/15/389441615.db2.gz CHIQOQLZVXVLPK-UHFFFAOYSA-N -2 3 267.205 0.005 20 5 CCBDHL O=C([N-]OC[C@@H]1CCOC1)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000276664026 389525719 /nfs/dbraw/zinc/52/57/19/389525719.db2.gz UEGGVVLTYLVYGS-SSDOTTSWSA-N -2 3 283.240 0.393 20 5 CCBDHL COC[C@@]1(C(=O)[O-])CCN(c2cc[n-]c(=O)c2[N+](=O)[O-])C1 ZINC001604541349 973519279 /nfs/dbraw/zinc/51/92/79/973519279.db2.gz NPADWKYIGNAKNG-GFCCVEGCSA-N -2 3 297.267 0.623 20 5 CCBDHL O=C([N-]OC[C@H]1CCOC1)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000276664031 389525910 /nfs/dbraw/zinc/52/59/10/389525910.db2.gz UEGGVVLTYLVYGS-ZETCQYMHSA-N -2 3 283.240 0.393 20 5 CCBDHL COc1nc([N-]C(=O)c2ccc([N+](=O)[O-])o2)n[n-]1 ZINC000129427423 389187646 /nfs/dbraw/zinc/18/76/46/389187646.db2.gz YUFUHDQQWJNSHG-UHFFFAOYSA-N -2 3 253.174 0.567 20 5 CCBDHL CCc1n[n-]c([N-]C(=O)c2n[nH]c(CC)c2[N+](=O)[O-])n1 ZINC000351694405 389658223 /nfs/dbraw/zinc/65/82/23/389658223.db2.gz PEEMIIGLDOUERZ-UHFFFAOYSA-N -2 3 279.260 0.813 20 5 CCBDHL CC[C@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cn1)C(=O)[O-] ZINC001593624746 953544860 /nfs/dbraw/zinc/54/48/60/953544860.db2.gz NJLBDBXVGGUFLP-ZETCQYMHSA-N -2 3 289.269 0.131 20 5 CCBDHL CCc1n[n-]c([N-]C(=O)c2n[nH]c(C)c2[N+](=O)[O-])n1 ZINC000479163045 390081193 /nfs/dbraw/zinc/08/11/93/390081193.db2.gz RSXHXAFBSDJHLM-UHFFFAOYSA-N -2 3 265.233 0.559 20 5 CCBDHL O=C([O-])Cc1nc([N-]C(=O)c2ccccc2[N+](=O)[O-])n[nH]1 ZINC000739899407 581633239 /nfs/dbraw/zinc/63/32/39/581633239.db2.gz MRXBDGMLLCGKRU-UHFFFAOYSA-N -2 3 291.223 0.592 20 5 CCBDHL Cc1ccc([N+](=O)[O-])c(S(=O)(=O)[N-]CC(=O)[O-])c1C ZINC000261646215 389273770 /nfs/dbraw/zinc/27/37/70/389273770.db2.gz GXYMFNBCPQMNSN-UHFFFAOYSA-N -2 3 288.281 0.575 20 5 CCBDHL Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-]CC(=O)[O-] ZINC000035346794 172139473 /nfs/dbraw/zinc/13/94/73/172139473.db2.gz QZSBLDGNQBKYCF-UHFFFAOYSA-N -2 3 274.254 0.266 20 5 CCBDHL C[C@H](C[N-]S(=O)(=O)c1csc([N+](=O)[O-])c1)C(=O)[O-] ZINC000776451313 582073408 /nfs/dbraw/zinc/07/34/08/582073408.db2.gz RVXLOSUTXSDJKJ-RXMQYKEDSA-N -2 3 294.310 0.655 20 5 CCBDHL CC[C@@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cn1)C(=O)[O-] ZINC001593607025 953438199 /nfs/dbraw/zinc/43/81/99/953438199.db2.gz NJLBDBXVGGUFLP-SSDOTTSWSA-N -2 3 289.269 0.131 20 5 CCBDHL Cn1nnc(C(=O)[N-]c2cc(Cl)cc([N+](=O)[O-])c2[O-])n1 ZINC001152448389 800523449 /nfs/dbraw/zinc/52/34/49/800523449.db2.gz CVQMBMKLJIZPBT-UHFFFAOYSA-N -2 3 298.646 0.730 20 5 CCBDHL C[C@@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1F)C(=O)[O-] ZINC000049843064 348459274 /nfs/dbraw/zinc/45/92/74/348459274.db2.gz SSQBMURJLDZJNC-RXMQYKEDSA-N -2 3 292.244 0.485 20 5 CCBDHL Cc1sc(S(=O)(=O)[N-]CCC(=O)[O-])cc1[N+](=O)[O-] ZINC000362000535 138041608 /nfs/dbraw/zinc/04/16/08/138041608.db2.gz MHYBBNQGUCMDCE-UHFFFAOYSA-N -2 3 294.310 0.718 20 5 CCBDHL Cc1sc(S(=O)(=O)[N-][C@H](C)C(=O)[O-])cc1[N+](=O)[O-] ZINC000362110217 138047115 /nfs/dbraw/zinc/04/71/15/138047115.db2.gz DNMFNVKMBGAGGS-SCSAIBSYSA-N -2 3 294.310 0.716 20 5 CCBDHL O=C([N-]OC1CCOCC1)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000776262947 582065500 /nfs/dbraw/zinc/06/55/00/582065500.db2.gz BZNMLKJNRUYADL-UHFFFAOYSA-N -2 3 283.240 0.536 20 5 CCBDHL C[C@@H](C[N-]S(=O)(=O)c1csc([N+](=O)[O-])c1)C(=O)[O-] ZINC000776451317 582073528 /nfs/dbraw/zinc/07/35/28/582073528.db2.gz RVXLOSUTXSDJKJ-YFKPBYRVSA-N -2 3 294.310 0.655 20 5 CCBDHL O=[N+]([O-])c1c([O-])cc([O-])cc1O[C@@H]1CCS(=O)(=O)C1 ZINC001228969840 805494651 /nfs/dbraw/zinc/49/46/51/805494651.db2.gz DDCRORAGAYKHMI-SSDOTTSWSA-N -2 3 289.265 0.572 20 5 CCBDHL Cc1cc(S(=O)(=O)[N-]CC(=O)[O-])c(F)cc1[N+](=O)[O-] ZINC001574697233 983270574 /nfs/dbraw/zinc/27/05/74/983270574.db2.gz MEYKMTIGQTUROU-UHFFFAOYSA-N -2 3 292.244 0.405 20 5 CCBDHL Cn1cnc([N-]C(=O)c2cccc([O-])c2[N+](=O)[O-])n1 ZINC000349407209 137393142 /nfs/dbraw/zinc/39/31/42/137393142.db2.gz CWOLEZGKUJVBJY-UHFFFAOYSA-N -2 3 263.213 0.681 20 5 CCBDHL O=C(N=c1cc(C(F)(F)F)[n-][nH]1)c1cc([N+](=O)[O-])[n-]n1 ZINC000354951839 356535805 /nfs/dbraw/zinc/53/58/05/356535805.db2.gz OGTBWEBOSSVKIV-UHFFFAOYSA-N -2 3 290.161 0.734 20 5 CCBDHL O=C(N=c1cc(C(F)(F)F)[n-][nH]1)c1cc([N+](=O)[O-])n[n-]1 ZINC000354951839 356535811 /nfs/dbraw/zinc/53/58/11/356535811.db2.gz OGTBWEBOSSVKIV-UHFFFAOYSA-N -2 3 290.161 0.734 20 5 CCBDHL CCC[N-]S(=O)(=O)c1cccc(C(=O)[O-])c1[N+](=O)[O-] ZINC000566316923 291393639 /nfs/dbraw/zinc/39/36/39/291393639.db2.gz SZZDZJNARSHVAS-UHFFFAOYSA-N -2 3 288.281 0.981 20 5 CCBDHL COCCO[N-]C(=O)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000135145483 616581454 /nfs/dbraw/zinc/58/14/54/616581454.db2.gz FKWPHQICSLHLLO-UHFFFAOYSA-N -2 3 257.202 0.003 20 5 CCBDHL Cc1nc([N-]C(=O)c2cc([O-])ccc2[N+](=O)[O-])nn1C ZINC000344581669 137202577 /nfs/dbraw/zinc/20/25/77/137202577.db2.gz BIXXSBGVWMGGGV-UHFFFAOYSA-N -2 3 277.240 0.990 20 5 CCBDHL O=C([O-])CCS(=O)(=O)[N-]c1ccc(F)c([N+](=O)[O-])c1 ZINC000037464130 599868867 /nfs/dbraw/zinc/86/88/67/599868867.db2.gz RSVVABILAIKJID-UHFFFAOYSA-N -2 3 292.244 0.950 20 5 CCBDHL Cn1cnc(=NC(=O)c2n[n-]c3ccc([N+](=O)[O-])cc32)[n-]1 ZINC000349410564 137393146 /nfs/dbraw/zinc/39/31/46/137393146.db2.gz JALHYCXVFCBTRK-UHFFFAOYSA-N -2 3 287.239 0.274 20 5 CCBDHL COc1nnc(NC(=O)c2cccc([N+](=O)[O-])c2[O-])[n-]1 ZINC000436690540 389983064 /nfs/dbraw/zinc/98/30/64/389983064.db2.gz ZFBYSBPOBOSODL-UHFFFAOYSA-N -2 3 279.212 0.679 20 5 CCBDHL COc1nc(NC(=O)c2cccc([N+](=O)[O-])c2[O-])n[n-]1 ZINC000436690540 389983065 /nfs/dbraw/zinc/98/30/65/389983065.db2.gz ZFBYSBPOBOSODL-UHFFFAOYSA-N -2 3 279.212 0.679 20 5 CCBDHL COc1n[n-]c(NC(=O)c2cccc([N+](=O)[O-])c2[O-])n1 ZINC000436690540 389983066 /nfs/dbraw/zinc/98/30/66/389983066.db2.gz ZFBYSBPOBOSODL-UHFFFAOYSA-N -2 3 279.212 0.679 20 5 CCBDHL CO[C@@H](C)c1nc(=NC(=O)c2cc([N+](=O)[O-])[n-]n2)s[n-]1 ZINC000357700328 144114191 /nfs/dbraw/zinc/11/41/91/144114191.db2.gz WRBQRLWNUHUNBF-BYPYZUCNSA-N -2 3 298.284 0.551 20 5 CCBDHL CO[C@@H](C)c1nc(=NC(=O)c2cc([N+](=O)[O-])n[n-]2)s[n-]1 ZINC000357700328 144114193 /nfs/dbraw/zinc/11/41/93/144114193.db2.gz WRBQRLWNUHUNBF-BYPYZUCNSA-N -2 3 298.284 0.551 20 5 CCBDHL O=c1[n-]c(CCCNc2cc[n-]c(=O)c2[N+](=O)[O-])n[nH]1 ZINC000596144625 360810699 /nfs/dbraw/zinc/81/06/99/360810699.db2.gz GRHFRDQHNPTWEF-UHFFFAOYSA-N -2 3 280.244 0.564 20 5 CCBDHL O=c1nc(C=Cc2csnn2)c([N+](=O)[O-])c([O-])[n-]1 ZINC000352021702 389737074 /nfs/dbraw/zinc/73/70/74/389737074.db2.gz RCBMDKLDPFIQSG-OWOJBTEDSA-N -2 3 267.226 0.818 20 5 CCBDHL Cc1nc(=NC(=O)c2cc([N+](=O)[O-])cnc2[O-])s[n-]1 ZINC000440289083 390034626 /nfs/dbraw/zinc/03/46/26/390034626.db2.gz DHDACFNNNZAZSC-UHFFFAOYSA-N -2 3 281.253 0.530 20 5 CCBDHL COC(=O)[C@H](CCO)Oc1cc([O-])cc([O-])c1[N+](=O)[O-] ZINC001218219120 803940653 /nfs/dbraw/zinc/94/06/53/803940653.db2.gz NQERCSUYJWMKIZ-QMMMGPOBSA-N -2 3 287.224 0.309 20 5 CCBDHL O=c1nc2cn[n-]c2c(O[C@H](C[N+](=O)[O-])C2CC2)[n-]1 ZINC001233940498 806151758 /nfs/dbraw/zinc/15/17/58/806151758.db2.gz XGIRLHMYSYZXHC-SSDOTTSWSA-N -2 3 265.229 0.080 20 5 CCBDHL O=C1OC[C@H](COc2cc([O-])cc([O-])c2[N+](=O)[O-])O1 ZINC001228970825 805493869 /nfs/dbraw/zinc/49/38/69/805493869.db2.gz KVXCOFOKTZOFBX-LURJTMIESA-N -2 3 271.181 0.920 20 5 CCBDHL COc1nc([N-]C(=O)c2cc(OC)ccc2[N+](=O)[O-])n[n-]1 ZINC000355600486 389099442 /nfs/dbraw/zinc/09/94/42/389099442.db2.gz BTNAKQFWHIMBDR-UHFFFAOYSA-N -2 3 293.239 0.982 20 5 CCBDHL O=C1OCC[C@@H]1Oc1cc([O-])cc([O-])c1[N+](=O)[O-] ZINC001228971504 805494378 /nfs/dbraw/zinc/49/43/78/805494378.db2.gz PQFAXBKWXHLSRW-ZETCQYMHSA-N -2 3 255.182 0.700 20 5 CCBDHL O=C(NCc1ncccc1[O-])c1cc([N+](=O)[O-])c[n-]c1=O ZINC000352982937 356126666 /nfs/dbraw/zinc/12/66/66/356126666.db2.gz AUEORZUHBMYNEL-UHFFFAOYSA-N -2 3 290.235 0.726 20 5 CCBDHL CCC[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1[N+](=O)[O-] ZINC000578873231 390905513 /nfs/dbraw/zinc/90/55/13/390905513.db2.gz OZZQVOKMQBOODU-UHFFFAOYSA-N -2 3 288.281 0.981 20 5 CCBDHL COc1cc(=NC(=O)c2ccc([N+](=O)[O-])c([O-])c2)[n-]n1C ZINC000385736245 336155377 /nfs/dbraw/zinc/15/53/77/336155377.db2.gz ZJXDAFYDUFATGV-UHFFFAOYSA-N -2 3 292.251 0.717 20 5 CCBDHL Cc1ncc([N+](=O)[O-])n1C[C@@H](C)OCCP(=O)([O-])[O-] ZINC001224606007 805061538 /nfs/dbraw/zinc/06/15/38/805061538.db2.gz LQYPAWOJASTOCS-SSDOTTSWSA-N -2 3 293.216 0.683 20 5 CCBDHL O=[N+]([O-])c1c([O-])cc([O-])cc1OC1CS(=O)(=O)C1 ZINC001228972875 805494626 /nfs/dbraw/zinc/49/46/26/805494626.db2.gz FGJSZPJBHQTFQW-UHFFFAOYSA-N -2 3 275.238 0.182 20 5 CCBDHL CC(C)([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)[O-] ZINC000040910794 348245595 /nfs/dbraw/zinc/24/55/95/348245595.db2.gz SZWKJUDEFRTWLT-UHFFFAOYSA-N -2 3 288.281 0.736 20 5 CCBDHL O=C([O-])CC[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1F ZINC000042266218 348272343 /nfs/dbraw/zinc/27/23/43/348272343.db2.gz SXDADPMYQXIKHK-UHFFFAOYSA-N -2 3 292.244 0.487 20 5 CCBDHL O=[N+]([O-])c1c([O-])cc([O-])cc1OC[C@H]1COCCO1 ZINC001228971202 805493662 /nfs/dbraw/zinc/49/36/62/805493662.db2.gz LXCVLUGHCCTGSU-MRVPVSSYSA-N -2 3 271.225 0.800 20 5 CCBDHL CCc1n[n-]c([N-]C(=O)c2nn(C)cc2[N+](=O)[O-])n1 ZINC000479190205 420307053 /nfs/dbraw/zinc/30/70/53/420307053.db2.gz JCEDDDWVHIJCDK-UHFFFAOYSA-N -2 3 265.233 0.261 20 5 CCBDHL CSc1nc([N-]C(=O)c2n[nH]cc2[N+](=O)[O-])n[n-]1 ZINC000343351114 137130327 /nfs/dbraw/zinc/13/03/27/137130327.db2.gz DEGNKIFRLWZYCK-UHFFFAOYSA-N -2 3 269.246 0.410 20 5 CCBDHL C[C@H](C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)[O-] ZINC000054333794 348550795 /nfs/dbraw/zinc/55/07/95/348550795.db2.gz VGISCVRZCZCUBP-SSDOTTSWSA-N -2 3 288.281 0.594 20 5 CCBDHL CCOCCO[N-]C(=O)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000776265820 582066200 /nfs/dbraw/zinc/06/62/00/582066200.db2.gz ZNHVECFOPIUAFP-UHFFFAOYSA-N -2 3 271.229 0.393 20 5 CCBDHL CN1CCO[C@H](COc2cc([O-])cc([O-])c2[N+](=O)[O-])C1 ZINC001228973722 805493844 /nfs/dbraw/zinc/49/38/44/805493844.db2.gz LYMKGEIOOBHFEV-VIFPVBQESA-N -2 3 284.268 0.715 20 5 CCBDHL O=[N+]([O-])c1c([O-])cc([O-])cc1O[C@H]1CCS(=O)(=O)C1 ZINC001228969844 805493974 /nfs/dbraw/zinc/49/39/74/805493974.db2.gz DDCRORAGAYKHMI-ZETCQYMHSA-N -2 3 289.265 0.572 20 5 CCBDHL CN1CCO[C@H](COc2cc([O-])cc([O-])c2[N+](=O)[O-])C1=O ZINC001228973804 805494489 /nfs/dbraw/zinc/49/44/89/805494489.db2.gz MKEOIGOIVVHQIS-SNVBAGLBSA-N -2 3 298.251 0.242 20 5 CCBDHL O=C([O-])CCC[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cn1 ZINC001606182066 973430859 /nfs/dbraw/zinc/43/08/59/973430859.db2.gz ZXMKDLCHFCAKFL-UHFFFAOYSA-N -2 3 289.269 0.133 20 5 CCBDHL Cc1nc([N-]C(=O)c2cc([O-])ccc2[N+](=O)[O-])n[nH]1 ZINC000354027372 356332127 /nfs/dbraw/zinc/33/21/27/356332127.db2.gz HPPUVUZJJNKORD-UHFFFAOYSA-N -2 3 263.213 0.979 20 5 CCBDHL Cn1cnc([N-]C(=O)c2cc([O-])ccc2[N+](=O)[O-])n1 ZINC000562186113 291138571 /nfs/dbraw/zinc/13/85/71/291138571.db2.gz HLGJRDADBMDAHT-UHFFFAOYSA-N -2 3 263.213 0.681 20 5 CCBDHL O=C([N-]c1n[n-]c(C(F)(F)F)n1)c1c[nH]nc1[N+](=O)[O-] ZINC000584387730 329317502 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