smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)N1 ZINC000013139309 188279720 /nfs/dbraw/zinc/27/97/20/188279720.db2.gz UXLLZDWZJYMJKG-VMPITWQZSA-N 0 1 233.183 0.775 50 5 BCBAMN O=C(c1cccc([N+](=O)[O-])c1)N1CCNCC1 ZINC000002528785 371567543 /nfs/dbraw/zinc/56/75/43/371567543.db2.gz RTCPOEOGSICKJP-UHFFFAOYSA-N 0 1 235.243 0.640 50 5 BCBAMN CS(=O)(=O)Nc1ccc([N+](=O)[O-])cn1 ZINC000016970183 388374381 /nfs/dbraw/zinc/37/43/81/388374381.db2.gz MMGZKRNIRWBBGU-UHFFFAOYSA-N 0 1 217.206 0.361 50 5 BCBAMN COc1ccc([N+](=O)[O-])cc1CNCCO ZINC000002000935 175201154 /nfs/dbraw/zinc/20/11/54/175201154.db2.gz ZMEJPNWTFNLTGG-UHFFFAOYSA-N 0 1 226.232 0.685 50 5 BCBAMN Cn1c(=O)c(=O)[nH]c2c(=O)oc3ccccc3c21 ZINC000009605708 374176832 /nfs/dbraw/zinc/17/68/32/374176832.db2.gz KCBXWPZKAQHYLO-UHFFFAOYSA-N 0 1 244.206 0.333 50 5 BCBAMN CN1CCN(c2ccc([N+](=O)[O-])cc2N)CC1 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CC[C@](C)(NC(=O)[C@H]1CC1[N+](=O)[O-])C(=O)OC ZINC000065476005 387991566 /nfs/dbraw/zinc/99/15/66/387991566.db2.gz KJECIIZOKMHFCI-BYULHYEWSA-N 0 1 244.247 0.110 50 5 BCBAMN CN1CCN(c2ccc([N+](=O)[O-])c(N)c2)CC1 ZINC000003877863 132315900 /nfs/dbraw/zinc/31/59/00/132315900.db2.gz MWLBMGPQZJDFKZ-UHFFFAOYSA-N 0 1 236.275 0.929 50 5 BCBAMN Cc1ccc(CNC(=O)[C@H]2CC2[N+](=O)[O-])n1C ZINC000032933166 342924411 /nfs/dbraw/zinc/92/44/11/342924411.db2.gz CQJFPTGXTSJWNO-VHSXEESVSA-N 0 1 237.259 0.615 50 5 BCBAMN O=C(CNCCO)Nc1ccc([N+](=O)[O-])cc1 ZINC000042684368 362017542 /nfs/dbraw/zinc/01/75/42/362017542.db2.gz AHPMAFJQBIMZPQ-UHFFFAOYSA-N 0 1 239.231 0.115 50 5 BCBAMN O=C(OCc1ccno1)[C@H]1CC1[N+](=O)[O-] ZINC000089885094 388370380 /nfs/dbraw/zinc/37/03/80/388370380.db2.gz JOJLCHDWKQIRJJ-BQBZGAKWSA-N 0 1 212.161 0.383 50 5 BCBAMN O=[N+]([O-])[C@@H]1CN2N=CN1[C@@H]2c1ccc(O)cc1 ZINC000252426869 363241354 /nfs/dbraw/zinc/24/13/54/363241354.db2.gz PQGWWABJKPNKQZ-ZJUUUORDSA-N 0 1 234.215 0.568 50 5 BCBAMN O=C(NC1CCSCC1)[C@@H]1CC1[N+](=O)[O-] ZINC000058421731 182118341 /nfs/dbraw/zinc/11/83/41/182118341.db2.gz CLMRYXYJZAZDJN-SFYZADRCSA-N 0 1 230.289 0.663 50 5 BCBAMN O=C1NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)N1 ZINC000000073083 383857061 /nfs/dbraw/zinc/85/70/61/383857061.db2.gz MSTWOYMTYLWAGQ-VMPITWQZSA-N 0 1 233.183 0.775 50 5 BCBAMN O=c1cc(-c2ccc([N+](=O)[O-])cc2)[nH][nH]1 ZINC000100641498 385288019 /nfs/dbraw/zinc/28/80/19/385288019.db2.gz JKHLBOGGRVDLGP-UHFFFAOYSA-N 0 1 205.173 0.819 50 5 BCBAMN Cn1cnc([N+](=O)[O-])c1NCCN1CC=CC1 ZINC000101335304 410763427 /nfs/dbraw/zinc/76/34/27/410763427.db2.gz KTBDYPZEIHGSCJ-UHFFFAOYSA-N 0 1 237.263 0.612 50 5 BCBAMN C[C@@H](O)[C@H](O)NCc1ccc([N+](=O)[O-])cc1 ZINC000004829033 344423051 /nfs/dbraw/zinc/42/30/51/344423051.db2.gz BCYKZYMJWQJPDM-XCBNKYQSSA-N 0 1 226.232 0.384 50 5 BCBAMN CC[C@](C)(NC(=O)[C@@H]1CC1[N+](=O)[O-])C(=O)OC ZINC000248229246 345083639 /nfs/dbraw/zinc/08/36/39/345083639.db2.gz KJECIIZOKMHFCI-XSSZXYGBSA-N 0 1 244.247 0.110 50 5 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Cc1cc(C)n(C(=O)c2[nH]cnc2[N+](=O)[O-])n1 ZINC000004715195 343974324 /nfs/dbraw/zinc/97/43/24/343974324.db2.gz HVUROEOAOOYNBT-UHFFFAOYSA-N 0 1 235.203 0.820 50 5 BCBAMN O=C(c1ccc([N+](=O)[O-])cc1)N1CCNCC1 ZINC000000091809 344328827 /nfs/dbraw/zinc/32/88/27/344328827.db2.gz HIQSQKKHPVVUEJ-UHFFFAOYSA-N 0 1 235.243 0.640 50 5 BCBAMN COc1cc([N+](=O)[O-])ccc1NS(C)(=O)=O ZINC000005210421 175017918 /nfs/dbraw/zinc/01/79/18/175017918.db2.gz OGHIXDRDSPVXJZ-UHFFFAOYSA-N 0 1 246.244 0.975 50 5 BCBAMN Cc1ccc(CNC(=O)[C@@H]2CC2[N+](=O)[O-])n1C ZINC000032933163 342924329 /nfs/dbraw/zinc/92/43/29/342924329.db2.gz CQJFPTGXTSJWNO-ZJUUUORDSA-N 0 1 237.259 0.615 50 5 BCBAMN O=[N+]([O-])[C@@H]1CN2N=CN1[C@H]2c1ccc(O)cc1 ZINC000001512895 356005947 /nfs/dbraw/zinc/00/59/47/356005947.db2.gz PQGWWABJKPNKQZ-NXEZZACHSA-N 0 1 234.215 0.568 50 5 BCBAMN O=C(NC1CCSCC1)[C@H]1CC1[N+](=O)[O-] ZINC000058421734 182118306 /nfs/dbraw/zinc/11/83/06/182118306.db2.gz CLMRYXYJZAZDJN-JGVFFNPUSA-N 0 1 230.289 0.663 50 5 BCBAMN COC(=O)c1ccc(N)c(O)c1[N+](=O)[O-] ZINC000147279843 538116096 /nfs/dbraw/zinc/11/60/96/538116096.db2.gz YMDUWJSHJHNAHC-UHFFFAOYSA-N 0 1 212.161 0.669 50 5 BCBAMN O=[N+]([O-])C1=CN=CN(c2ccncc2)[C@@H](O)C1 ZINC000075260820 356928597 /nfs/dbraw/zinc/92/85/97/356928597.db2.gz RILLGUGXNSVRRE-JTQLQIEISA-N 0 1 234.215 0.757 50 5 BCBAMN NC(=O)c1cc2cc([N+](=O)[O-])ccc2o/c1=N\O ZINC000000256078 181292432 /nfs/dbraw/zinc/29/24/32/181292432.db2.gz FKLOXRDQFBMXEL-BENRWUELSA-N 0 1 249.182 0.730 50 5 BCBAMN O=C(NCc1nccs1)[C@H]1CC1[N+](=O)[O-] ZINC000065474647 182275606 /nfs/dbraw/zinc/27/56/06/182275606.db2.gz KJAOTAPNEOTDFY-WDSKDSINSA-N 0 1 227.245 0.425 50 5 BCBAMN O=C(c1ccc([N+](=O)[O-])s1)N1CCNCC1 ZINC000021952471 182665197 /nfs/dbraw/zinc/66/51/97/182665197.db2.gz UMXPZCMMEGXOTC-UHFFFAOYSA-N 0 1 241.272 0.702 50 5 BCBAMN O=c1[nH][nH]c(=O)c2cc([N+](=O)[O-])ccc12 ZINC000008580635 388406300 /nfs/dbraw/zinc/40/63/00/388406300.db2.gz XQFIOLKLHNOFCA-UHFFFAOYSA-N 0 1 207.145 0.125 50 5 BCBAMN O=C(NCc1nccs1)[C@H]1CC1[N+](=O)[O-] ZINC000065474649 182275549 /nfs/dbraw/zinc/27/55/49/182275549.db2.gz KJAOTAPNEOTDFY-NTSWFWBYSA-N 0 1 227.245 0.425 50 5 BCBAMN O=C(OCc1ccno1)[C@H]1CC1[N+](=O)[O-] ZINC000089885095 388370324 /nfs/dbraw/zinc/37/03/24/388370324.db2.gz JOJLCHDWKQIRJJ-NKWVEPMBSA-N 0 1 212.161 0.383 50 5 BCBAMN COC(=O)[C@@H]([NH3+])Cc1ccc([O-])c([N+](=O)[O-])c1 ZINC000000226229 344645780 /nfs/dbraw/zinc/64/57/80/344645780.db2.gz WMZFQRWZCGEEOA-ZETCQYMHSA-N 0 1 240.215 0.343 50 5 BCBAMN CC[C@](C)(NC(=O)[C@H]1CC1[N+](=O)[O-])C(=O)OC ZINC000248229245 345083970 /nfs/dbraw/zinc/08/39/70/345083970.db2.gz KJECIIZOKMHFCI-PJKMHFRUSA-N 0 1 244.247 0.110 50 5 BCBAMN CN(CCC(N)=O)Cc1ccccc1[N+](=O)[O-] ZINC000027208374 350301849 /nfs/dbraw/zinc/30/18/49/350301849.db2.gz BECABBDKKKXNRR-UHFFFAOYSA-N 0 1 237.259 0.902 50 5 BCBAMN O=[N+]([O-])C1=CN=CN(c2ccncc2)[C@H](O)C1 ZINC000075260821 356928605 /nfs/dbraw/zinc/92/86/05/356928605.db2.gz RILLGUGXNSVRRE-SNVBAGLBSA-N 0 1 234.215 0.757 50 5 BCBAMN O=C(c1ccccc1[N+](=O)[O-])N1CCNCC1 ZINC000021952384 343809857 /nfs/dbraw/zinc/80/98/57/343809857.db2.gz MFGWKYNLNOWMRZ-UHFFFAOYSA-N 0 1 235.243 0.640 50 5 BCBAMN O=[N+]([O-])c1cc2n[nH]nc2c([N+](=O)[O-])c1 ZINC000019990331 371215627 /nfs/dbraw/zinc/21/56/27/371215627.db2.gz KWIGQLMUBFNUKV-UHFFFAOYSA-N 0 1 209.121 0.774 50 5 BCBAMN O=[N+]([O-])[C@H]1CN2N=CN1[C@@H]2c1ccc(O)cc1 ZINC000004257385 372186331 /nfs/dbraw/zinc/18/63/31/372186331.db2.gz PQGWWABJKPNKQZ-UWVGGRQHSA-N 0 1 234.215 0.568 50 5 BCBAMN O=C(Nc1nn[nH]n1)c1ccccc1[N+](=O)[O-] ZINC000006473641 387232765 /nfs/dbraw/zinc/23/27/65/387232765.db2.gz HIKKGCYAILVAHC-UHFFFAOYSA-N 0 1 234.175 0.360 50 5 BCBAMN CCOC(=O)Cc1n[nH]c(C)c1[N+](=O)[O-] ZINC000004344209 170234420 /nfs/dbraw/zinc/23/44/20/170234420.db2.gz OTJKAIGPVJZCPH-UHFFFAOYSA-N 0 1 213.193 0.732 50 5 BCBAMN