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(Nc1ncc(Br)s1)c1ccc([N+](=O)[O-])[nH]1 ZINC000037437174 1078201076 /nfs/dbraw/zinc/20/10/76/1078201076.db2.gz JRVFNNFXPPOCTR-UHFFFAOYSA-N -1 0 317.124 2.394 10 5 DEBERM O=C([O-])c1cn(-c2cc(Br)ccc2[N+](=O)[O-])cn1 ZINC000087835203 185232880 /nfs/dbraw/zinc/23/28/80/185232880.db2.gz HXHIYGTZQWJBAT-UHFFFAOYSA-N -1 0 312.079 2.241 10 5 DEBERM C[C@H](CNC(=O)c1ccc([N+](=O)[O-])cc1[O-])c1ccncc1 ZINC000613980808 362257213 /nfs/dbraw/zinc/25/72/13/362257213.db2.gz SOIHNFDVEHQTOP-SNVBAGLBSA-N -1 0 301.302 2.229 10 5 DEBERM O=C([O-])[C@@H]1CCC[C@H]1NC(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000070523639 190903964 /nfs/dbraw/zinc/90/39/64/190903964.db2.gz OSYJBJTVSODAJJ-LDYMZIIASA-N -1 0 312.709 2.231 10 5 DEBERM O=[N+]([O-])c1ccccc1[N-]S(=O)(=O)CCOc1ccccc1 ZINC000070876914 190921709 /nfs/dbraw/zinc/92/17/09/190921709.db2.gz PALOISIXIMHLQH-UHFFFAOYSA-N -1 0 322.342 2.416 10 5 DEBERM O=C([O-])CN(CC(F)(F)F)c1ncc(Cl)cc1[N+](=O)[O-] ZINC000148398138 186044233 /nfs/dbraw/zinc/04/42/33/186044233.db2.gz VIZNOVMHJRMTJX-UHFFFAOYSA-N -1 0 313.619 2.097 10 5 DEBERM O=C([O-])[C@H]1C=C[C@@H](NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])C1 ZINC000092177704 193170263 /nfs/dbraw/zinc/17/02/63/193170263.db2.gz FKMLMQQVWUFYBT-IONNQARKSA-N -1 0 310.693 2.007 10 5 DEBERM O=C([O-])COCCNc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000093228690 193218951 /nfs/dbraw/zinc/21/89/51/193218951.db2.gz QISCTNNHTHXTJZ-UHFFFAOYSA-N -1 0 308.212 2.127 10 5 DEBERM Cc1nc(Sc2ccc([N+](=O)[O-])c(N)n2)sc1C(=O)[O-] ZINC000094261135 193355565 /nfs/dbraw/zinc/35/55/65/193355565.db2.gz CKUAJTLAWJMDNB-UHFFFAOYSA-N -1 0 312.332 2.186 10 5 DEBERM CC[C@](C)(Nc1ncc([N+](=O)[O-])cc1Br)C(=O)[O-] ZINC000094221690 193350795 /nfs/dbraw/zinc/35/07/95/193350795.db2.gz MFZRACOLBMEKRX-JTQLQIEISA-N -1 0 318.127 2.418 10 5 DEBERM O=C([O-])c1cn(-c2ccc([N+](=O)[O-])cn2)cc1C(F)(F)F ZINC000043299494 183351680 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C[C@H](CCC(=O)[O-])NC(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12 ZINC000262211787 203231607 /nfs/dbraw/zinc/23/16/07/203231607.db2.gz YCEKHYWQYFBBFW-MRVPVSSYSA-N -1 0 305.290 2.059 10 5 DEBERM Cc1ccc(C(=O)N2C[C@H](C(=O)[O-])[C@@H](C3CC3)C2)cc1[N+](=O)[O-] ZINC000262650462 203365820 /nfs/dbraw/zinc/36/58/20/203365820.db2.gz KGIDZWYODWNYFT-OLZOCXBDSA-N -1 0 318.329 2.086 10 5 DEBERM C[C@H](CC(=O)[O-])S(=O)(=O)Cc1cc(Cl)ccc1[N+](=O)[O-] ZINC000093633069 193277665 /nfs/dbraw/zinc/27/76/65/193277665.db2.gz QQHCPAZYBKVVTB-SSDOTTSWSA-N -1 0 321.738 2.026 10 5 DEBERM C[C@@](NCc1cc(F)ccc1[N+](=O)[O-])(C(=O)[O-])C(F)(F)F ZINC000094229328 193352163 /nfs/dbraw/zinc/35/21/63/193352163.db2.gz OKPBGDVIDQVVBB-SNVBAGLBSA-N -1 0 310.203 2.229 10 5 DEBERM C[C@@H](Oc1c(Br)cc(F)cc1[N+](=O)[O-])C(=O)[O-] ZINC000022141060 182310429 /nfs/dbraw/zinc/31/04/29/182310429.db2.gz AASADUAPOCDPTG-SCSAIBSYSA-N -1 0 308.059 2.348 10 5 DEBERM O=C([O-])c1ccc([N+](=O)[O-])c(OCC(=O)N2CCCCCC2)c1 ZINC000040681087 183117377 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O=C(N[C@H]1COc2ccccc21)c1cccc([N+](=O)[O-])c1[O-] ZINC000127675855 401744995 /nfs/dbraw/zinc/74/49/95/401744995.db2.gz CKVFPLFTABFTLB-NSHDSACASA-N -1 0 300.270 2.164 10 5 DEBERM O=C(c1ccc([N+](=O)[O-])c([O-])c1)N1CCO[C@@H]2CCCC[C@H]21 ZINC000066921052 402146276 /nfs/dbraw/zinc/14/62/76/402146276.db2.gz FAWGDYRHRYTTHP-TZMCWYRMSA-N -1 0 306.318 2.084 10 5 DEBERM O=C(Nc1ccc([O-])c([N+](=O)[O-])c1)c1n[nH]c2c1CCCC2 ZINC000183895101 402803466 /nfs/dbraw/zinc/80/34/66/402803466.db2.gz URKZBGDKXPEACZ-UHFFFAOYSA-N -1 0 302.290 2.155 10 5 DEBERM CC(=O)c1cnc(NC(=O)c2cccc([N+](=O)[O-])c2[O-])s1 ZINC000130503439 196086113 /nfs/dbraw/zinc/08/61/13/196086113.db2.gz ZAECMEKMYVPWGU-UHFFFAOYSA-N -1 0 307.287 2.212 10 5 DEBERM CC[C@@H](CC(=O)[O-])NC(=O)c1cc(Cl)cc([N+](=O)[O-])c1 ZINC000135459349 196477059 /nfs/dbraw/zinc/47/70/59/196477059.db2.gz PBKCVVVLGXAMID-VIFPVBQESA-N -1 0 300.698 2.231 10 5 DEBERM Cc1ccc2c(n1)OCCN2C(=O)c1cc([N+](=O)[O-])ccc1[O-] ZINC000182184381 301918885 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CN(C(=O)c1ccc(N)c([N+](=O)[O-])c1)C1(C(=O)[O-])CCCCC1 ZINC000191300004 200665670 /nfs/dbraw/zinc/66/56/70/200665670.db2.gz OJJHRCVEYQCCOE-UHFFFAOYSA-N -1 0 321.333 2.037 10 5 DEBERM O=C([O-])C[C@H]1CSCCN1c1cccc(F)c1[N+](=O)[O-] ZINC000091130378 192995681 /nfs/dbraw/zinc/99/56/81/192995681.db2.gz VSGOXKKDMOGKEX-QMMMGPOBSA-N -1 0 300.311 2.130 10 5 DEBERM O=C([O-])[C@@H]1C=C[C@H](NC(=O)c2ccc([N+](=O)[O-])cc2Cl)C1 ZINC000092179716 193170277 /nfs/dbraw/zinc/17/02/77/193170277.db2.gz ZDXYZOCYEAQTHN-SFYZADRCSA-N -1 0 310.693 2.007 10 5 DEBERM Cc1cc([N+](=O)[O-])ccc1C(=O)N1C[C@H](C(=O)[O-])[C@@H](C2CC2)C1 ZINC000262657103 203368427 /nfs/dbraw/zinc/36/84/27/203368427.db2.gz LWEKELOSPQOSDO-KGLIPLIRSA-N -1 0 318.329 2.086 10 5 DEBERM CC[C@@H](C)[C@H](NC(=O)c1cc(Cl)ccc1[N+](=O)[O-])C(=O)[O-] ZINC000037300856 182879389 /nfs/dbraw/zinc/87/93/89/182879389.db2.gz YPYYRSMJRMFVEG-HQJQHLMTSA-N -1 0 314.725 2.477 10 5 DEBERM CC1CCC(NC(=O)c2ccc([N+](=O)[O-])s2)(C(=O)[O-])CC1 ZINC000037457067 182895780 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CC(C)CCn1ccc([N-]c2ncc([N+](=O)[O-])cc2C(N)=O)n1 ZINC000302048568 527886713 /nfs/dbraw/zinc/88/67/13/527886713.db2.gz WCWKVNFEAYXTRU-UHFFFAOYSA-N -1 0 318.337 2.075 10 5 DEBERM O=C1OC(c2cccnc2)=N/C1=C/c1ccc([N+](=O)[O-])c([O-])c1 ZINC000130227678 684186779 /nfs/dbraw/zinc/18/67/79/684186779.db2.gz WQVQHUQKTJWLRX-IZZDOVSWSA-N -1 0 311.253 2.040 10 5 DEBERM C[C@@]1(C(=O)[O-])COC[C@@H]1Nc1ccc([N+](=O)[O-])cc1Cl ZINC000090571149 185304473 /nfs/dbraw/zinc/30/44/73/185304473.db2.gz BFZBZYJYTOMQJX-CMPLNLGQSA-N -1 0 300.698 2.150 10 5 DEBERM Cn1cc([C@H]2CCCN2C(=O)c2cc([N+](=O)[O-])ccc2[O-])cn1 ZINC000181979508 199370774 /nfs/dbraw/zinc/37/07/74/199370774.db2.gz QEJAGOCDPOZOAH-CYBMUJFWSA-N -1 0 316.317 2.011 10 5 DEBERM CCSc1nn(-c2ccccc2[N+](=O)[O-])c(N)c1C(=O)[O-] ZINC000149356138 186049614 /nfs/dbraw/zinc/04/96/14/186049614.db2.gz IJGUUEMPHLRCBZ-UHFFFAOYSA-N -1 0 308.319 2.173 10 5 DEBERM O=C(Nc1ccc([O-])c([N+](=O)[O-])c1)[C@H]1CCCc2n[nH]cc21 ZINC000182088616 199385907 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O=C([O-])COc1ccc(/C=C/Br)cc1[N+](=O)[O-] ZINC000725267163 542770703 /nfs/dbraw/zinc/77/07/03/542770703.db2.gz DKPSLRBIOKLKOB-ONEGZZNKSA-N -1 0 302.080 2.424 10 5 DEBERM O=C(N[C@@H]1COc2ccccc21)c1cccc([N+](=O)[O-])c1[O-] ZINC000127675626 401745001 /nfs/dbraw/zinc/74/50/01/401745001.db2.gz CKVFPLFTABFTLB-LLVKDONJSA-N -1 0 300.270 2.164 10 5 DEBERM O=C(c1cc([N+](=O)[O-])ccc1[O-])N1CC[C@]2(O)CCCC[C@H]2C1 ZINC000182124416 402667719 /nfs/dbraw/zinc/66/77/19/402667719.db2.gz JRYMLLPCWKMQCQ-MEDUHNTESA-N -1 0 320.345 2.068 10 5 DEBERM O=C(c1cc([O-])cc([N+](=O)[O-])c1)N1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000272684848 402959934 /nfs/dbraw/zinc/95/99/34/402959934.db2.gz OTALQZSMKOABEM-MLGOLLRUSA-N -1 0 320.345 2.068 10 5 DEBERM CNc1cc(S(=O)(=O)[N-]c2ccccc2)ccc1[N+](=O)[O-] ZINC000131691892 196191953 /nfs/dbraw/zinc/19/19/53/196191953.db2.gz GGXVOQKSKDSEOT-UHFFFAOYSA-N -1 0 307.331 2.437 10 5 DEBERM CCc1nn(Cc2csc(C(=O)[O-])n2)c(CC)c1[N+](=O)[O-] ZINC000131784272 196198624 /nfs/dbraw/zinc/19/86/24/196198624.db2.gz DOZJSABXTVTLBY-UHFFFAOYSA-N -1 0 310.335 2.119 10 5 DEBERM CCOC(=O)[C@@](C)(Cc1c(Cl)cccc1[N+](=O)[O-])C(=O)[O-] ZINC000131841743 196204092 /nfs/dbraw/zinc/20/40/92/196204092.db2.gz XNZBDMXBXHGKOQ-ZDUSSCGKSA-N -1 0 315.709 2.445 10 5 DEBERM O=C(c1ccc([O-])c([N+](=O)[O-])c1)N1CCO[C@H]2CCCC[C@@H]21 ZINC000164268081 304525750 /nfs/dbraw/zinc/52/57/50/304525750.db2.gz VIOPOLKBYIPYHS-FZMZJTMJSA-N -1 0 306.318 2.084 10 5 DEBERM O=C(c1ccc([N+](=O)[O-])c([O-])c1)N1CCOc2ccccc21 ZINC000183388993 304530559 /nfs/dbraw/zinc/53/05/59/304530559.db2.gz LDIBXYUASQBKCR-UHFFFAOYSA-N -1 0 300.270 2.340 10 5 DEBERM O=C(NCCCc1ccccn1)c1cccc([N+](=O)[O-])c1[O-] ZINC000179070535 534852794 /nfs/dbraw/zinc/85/27/94/534852794.db2.gz YNSACKWDLAPEDN-UHFFFAOYSA-N -1 0 301.302 2.058 10 5 DEBERM Cc1cc([N+](=O)[O-])ccc1C(=O)[N-]S(=O)(=O)c1ccccc1 ZINC000102113881 649925247 /nfs/dbraw/zinc/92/52/47/649925247.db2.gz CWERUQYFNIEKPW-UHFFFAOYSA-N -1 0 320.326 2.022 10 5 DEBERM CC[C@H](C(=O)[O-])N(C)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000233874456 648356780 /nfs/dbraw/zinc/35/67/80/648356780.db2.gz JEVPMTDGTWRQSD-SECBINFHSA-N -1 0 300.698 2.183 10 5 DEBERM