smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1[nH]c2c(s1)c(CCNCCS(=O)(=O)CCCOCCc1ccc([N+](=O)[O-])cc1)ccc2[O-] ZINC000013524300 561717187 /nfs/dbraw/zinc/71/71/87/561717187.db2.gz PWLLXGYWWAPLBH-UHFFFAOYSA-N -1 3 509.606 2.400 1 5 KEBFHM C[C@](O)(CS(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 ZINC000027208268 561846422 /nfs/dbraw/zinc/84/64/22/561846422.db2.gz YHTWVCLLKBGUFZ-KRWDZBQOSA-N -1 3 525.483 2.149 1 5 KEBFHM CO[C@H]1[C@H](O)[C@H]2[C@@H](O[C@@H]1CO)n1c3ccc(O)cc3c3c4c(c5c6cc(O)ccc6n2c5c31)C(=O)[N-]C4=O ZINC000028763098 561958560 /nfs/dbraw/zinc/95/85/60/561958560.db2.gz DTLQYLMZFFVBEJ-SFSUPHRBSA-N -1 3 515.478 2.018 1 5 KEBFHM COC(=O)c1ccc(CN(CCCc2c(N)nc(N)[n-]c2=O)c2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000029237521 562009741 /nfs/dbraw/zinc/00/97/41/562009741.db2.gz USCWFFWNJWOJDC-UHFFFAOYSA-N -1 3 515.458 2.316 1 5 KEBFHM O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nn[n-]n2)c1)c1cc(C(=O)N2CCCC2)cc([N+](=O)[O-])c1 ZINC000084653861 562746985 /nfs/dbraw/zinc/74/69/85/562746985.db2.gz UTKRARTWMLCUQJ-DQEYMECFSA-N -1 3 584.593 2.352 1 5 KEBFHM O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nnn[n-]2)c1)c1cc(C(=O)N2CCCC2)cc([N+](=O)[O-])c1 ZINC000084653861 562746984 /nfs/dbraw/zinc/74/69/84/562746984.db2.gz UTKRARTWMLCUQJ-DQEYMECFSA-N -1 3 584.593 2.352 1 5 KEBFHM COC[C@H]1CCCN1C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[n-]n3)c2)cc([N+](=O)[O-])c1 ZINC000084653862 562747027 /nfs/dbraw/zinc/74/70/27/562747027.db2.gz YZMYXUZGNMZVIE-STXQHDJLSA-N -1 3 628.646 2.367 1 5 KEBFHM COC[C@H]1CCCN1C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[n-]3)c2)cc([N+](=O)[O-])c1 ZINC000084653862 562747026 /nfs/dbraw/zinc/74/70/26/562747026.db2.gz YZMYXUZGNMZVIE-STXQHDJLSA-N -1 3 628.646 2.367 1 5 KEBFHM CC[C@H]1COCN1C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[n-]n3)c2)cc([N+](=O)[O-])c1 ZINC000084668344 562747522 /nfs/dbraw/zinc/74/75/22/562747522.db2.gz DZWLCVFELGDDQE-RNXOBYDBSA-N -1 3 614.619 2.324 1 5 KEBFHM CC[C@H]1COCN1C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[n-]3)c2)cc([N+](=O)[O-])c1 ZINC000084668344 562747521 /nfs/dbraw/zinc/74/75/21/562747521.db2.gz DZWLCVFELGDDQE-RNXOBYDBSA-N -1 3 614.619 2.324 1 5 KEBFHM Nc1nc(=O)[n-]c2c1[C@@H](c1ccc([N+](=O)[O-])cc1)c1sc(Nc3ccc(S(N)(=O)=O)cc3)nc1O2 ZINC000103209526 562816626 /nfs/dbraw/zinc/81/66/26/562816626.db2.gz IZJMYZACTHVGAN-CYBMUJFWSA-N -1 3 513.517 2.394 1 5 KEBFHM Nc1nc(=O)[n-]c2c1[C@H](c1ccc([N+](=O)[O-])cc1)c1sc(Nc3ccc(S(N)(=O)=O)cc3)nc1O2 ZINC000103209530 562816599 /nfs/dbraw/zinc/81/65/99/562816599.db2.gz IZJMYZACTHVGAN-ZDUSSCGKSA-N -1 3 513.517 2.394 1 5 KEBFHM NC(=O)c1c([N-]C(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCN(S(=O)(=O)c1ccc([N+](=O)[O-])cc1)C2 ZINC000103257787 562820965 /nfs/dbraw/zinc/82/09/65/562820965.db2.gz BMENOBPDHAVZNN-UHFFFAOYSA-N -1 3 521.489 2.256 1 5 KEBFHM COc1ccc(S(=O)(=O)N2CCc3c(sc([N-]C(=O)c4ccc([N+](=O)[O-])o4)c3C(N)=O)C2)cc1 ZINC000103257795 562820963 /nfs/dbraw/zinc/82/09/63/562820963.db2.gz FBUOKKIDSDQNGL-UHFFFAOYSA-N -1 3 506.518 2.356 1 5 KEBFHM O=C1[N-]C(=O)c2c1c1c3cc(F)ccc3sc1c1c2c2cc(F)ccc2n1[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000253633963 562882115 /nfs/dbraw/zinc/88/21/15/562882115.db2.gz LITQITKYZACHFV-CEADGFMTSA-N -1 3 540.500 2.297 1 5 KEBFHM O=C1[N-]C(=O)c2c1c1c3cc(F)ccc3sc1c1c2c2cc(F)ccc2n1[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000253633966 562882141 /nfs/dbraw/zinc/88/21/41/562882141.db2.gz LITQITKYZACHFV-LMAIIVCMSA-N -1 3 540.500 2.297 1 5 KEBFHM O=C1[N-]C(=O)c2c1c1c3cc(F)ccc3sc1c1c2c2cc(F)ccc2n1[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000253633969 562882111 /nfs/dbraw/zinc/88/21/11/562882111.db2.gz LITQITKYZACHFV-NAERRPDVSA-N -1 3 540.500 2.297 1 5 KEBFHM O=C1[N-]C(=O)c2c1c1c3cc(F)ccc3sc1c1c2c2cc(F)ccc2n1[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000253633972 562882134 /nfs/dbraw/zinc/88/21/34/562882134.db2.gz LITQITKYZACHFV-XXRAGHFFSA-N -1 3 540.500 2.297 1 5 KEBFHM Cc1nc(N2CCOCC2)c([N+](=O)[O-])n1C[C@@H](O)CN[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1 ZINC000473090972 562897657 /nfs/dbraw/zinc/89/76/57/562897657.db2.gz BIKDHMGFAWTMRM-AEFFLSMTSA-N -1 3 634.065 2.306 1 5 KEBFHM Cc1nc(N2CCOCC2)c([N+](=O)[O-])n1C[C@H](O)CN[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1 ZINC000473090982 562897653 /nfs/dbraw/zinc/89/76/53/562897653.db2.gz BIKDHMGFAWTMRM-FUHWJXTLSA-N -1 3 634.065 2.306 1 5 KEBFHM Cc1nc(N2CCOCC2)c([N+](=O)[O-])n1C[C@H](O)CN[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1 ZINC000473090985 562897671 /nfs/dbraw/zinc/89/76/71/562897671.db2.gz BIKDHMGFAWTMRM-SJLPKXTDSA-N -1 3 634.065 2.306 1 5 KEBFHM Cc1nc(N2CCOCC2)c([N+](=O)[O-])n1C[C@@H](O)CN[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1 ZINC000473090990 562897655 /nfs/dbraw/zinc/89/76/55/562897655.db2.gz BIKDHMGFAWTMRM-WMZOPIPTSA-N -1 3 634.065 2.306 1 5 KEBFHM Cc1ncc([N+](=O)[O-])n1C[C@H](O)CN[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1 ZINC000473098032 562897970 /nfs/dbraw/zinc/89/79/70/562897970.db2.gz FHJPTGUAWPLSFX-DZGCQCFKSA-N -1 3 548.959 2.470 1 5 KEBFHM Cc1ncc([N+](=O)[O-])n1C[C@@H](O)CN[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1 ZINC000473098040 562897968 /nfs/dbraw/zinc/89/79/68/562897968.db2.gz FHJPTGUAWPLSFX-HIFRSBDPSA-N -1 3 548.959 2.470 1 5 KEBFHM Cc1ncc([N+](=O)[O-])n1C[C@H](O)CN[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1 ZINC000473098042 562897965 /nfs/dbraw/zinc/89/79/65/562897965.db2.gz FHJPTGUAWPLSFX-UKRRQHHQSA-N -1 3 548.959 2.470 1 5 KEBFHM Cc1ncc([N+](=O)[O-])n1C[C@@H](O)CN[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1 ZINC000473098045 562897972 /nfs/dbraw/zinc/89/79/72/562897972.db2.gz FHJPTGUAWPLSFX-ZFWWWQNUSA-N -1 3 548.959 2.470 1 5 KEBFHM