smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1ccc(N=Cc2c(C)[n-]n([C@@H]3CCS(=O)(=O)C3)c2=O)cc1 ZINC000009422789 204311173 /nfs/dbraw/zinc/31/11/73/204311173.db2.gz SUZQTBDLRBPPJR-VGVSSDJJSA-N -1 3 391.449 1.564 50 10 GDCAHM CCOC(=O)c1c(C)n(CC(=O)OC)c2ccc([O-])c(CN3CCOCC3)c21 ZINC000019932478 570231269 /nfs/dbraw/zinc/23/12/69/570231269.db2.gz RAMMDANPHPEVEZ-UHFFFAOYSA-N -1 3 390.436 1.837 50 10 GDCAHM COc1ccc(N2C(=O)C(=CNCCN3CCCCC3)C(=O)[N-]C2=S)cc1 ZINC000019996333 570234458 /nfs/dbraw/zinc/23/44/58/570234458.db2.gz ZFTJDAPUFQKLIO-DTQAZKPQSA-N -1 3 388.493 1.402 50 10 GDCAHM COC(=O)CN(Cc1c([O-])ccc2ccc(OC)cc21)[C@@H]1CCS(=O)(=O)C1 ZINC000040155510 205059240 /nfs/dbraw/zinc/05/92/40/205059240.db2.gz PXWWSBYRGSJPCD-CQSZACIVSA-N -1 3 393.461 1.716 50 10 GDCAHM CCN(CC)CCNNC=C1C(=O)[N-]C(=S)N(c2ccc(F)cc2)C1=O ZINC000020393205 570254052 /nfs/dbraw/zinc/25/40/52/570254052.db2.gz RWKFCBWZKZCMIP-SDNWHVSQSA-N -1 3 379.461 1.734 50 10 GDCAHM O=C1[N-]C(=O)N(c2cccc(Cl)c2)C(=O)C1=CNCCN1CCCCC1 ZINC000020024301 570235635 /nfs/dbraw/zinc/23/56/35/570235635.db2.gz JWBMMCZGTSWQDI-NTCAYCPXSA-N -1 3 376.844 1.882 50 10 GDCAHM COc1ccc(N=Cc2c(C)[n-]n([C@H]3CCS(=O)(=O)C3)c2=O)c(OC)c1 ZINC000013654939 570665598 /nfs/dbraw/zinc/66/55/98/570665598.db2.gz AZSVRNUILZNWSV-CJAAZZPWSA-N -1 3 379.438 1.405 50 10 GDCAHM COC(=O)CN(Cc1c([O-])ccc2ccc(OC)cc21)[C@H]1CCS(=O)(=O)C1 ZINC000040155511 205059615 /nfs/dbraw/zinc/05/96/15/205059615.db2.gz PXWWSBYRGSJPCD-AWEZNQCLSA-N -1 3 393.461 1.716 50 10 GDCAHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCCN(CC(F)F)CC2)c1 ZINC000095452862 530817510 /nfs/dbraw/zinc/81/75/10/530817510.db2.gz RSBRUACCPZYBJA-UHFFFAOYSA-N -1 3 377.413 1.177 50 10 GDCAHM COc1ccc(N2C(=O)[C@@H]3[C@H](C(=O)[O-])[NH2+][C@H](c4ccccc4[O-])[C@H]3C2=O)cc1 ZINC000102779686 570861648 /nfs/dbraw/zinc/86/16/48/570861648.db2.gz RKASGSICDORJRU-MWDXBVQZSA-N -1 3 382.372 1.304 50 10 GDCAHM COc1cccc([C@@H]2[NH2+][C@H](C(=O)[O-])[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)c1[O-] ZINC000106549990 570965145 /nfs/dbraw/zinc/96/51/45/570965145.db2.gz NJBLPZVTGWRPTE-VGWMRTNUSA-N -1 3 382.372 1.304 50 10 GDCAHM COc1ccc(N2C(=O)[C@H]3[C@H](c4ccccc4[O-])[NH2+][C@@H](C(=O)[O-])[C@H]3C2=O)cc1 ZINC000013555848 206112519 /nfs/dbraw/zinc/11/25/19/206112519.db2.gz RKASGSICDORJRU-LTIDMASMSA-N -1 3 382.372 1.304 50 10 GDCAHM CS(=O)(=O)[N-]c1ccc(C(=O)NCc2ccc(N3CCOCC3)cc2)cc1 ZINC000010112146 204330357 /nfs/dbraw/zinc/33/03/57/204330357.db2.gz LTDYNPWCVRUIRU-UHFFFAOYSA-N -1 3 389.477 1.825 50 10 GDCAHM O=S(=O)(c1ccccc1F)N1CCN(Cc2cc3c(cc2[O-])OCO3)CC1 ZINC000023479764 570363595 /nfs/dbraw/zinc/36/35/95/570363595.db2.gz QMGSJNBAIMDCBH-UHFFFAOYSA-N -1 3 394.424 1.767 50 10 GDCAHM COc1cccc([C@@H]2[NH2+][C@H](C(=O)[O-])[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)c1[O-] ZINC000245246780 570434855 /nfs/dbraw/zinc/43/48/55/570434855.db2.gz NJBLPZVTGWRPTE-UGUYLWEFSA-N -1 3 382.372 1.304 50 10 GDCAHM COc1cccc([C@@H]2[NH2+][C@H](C(=O)[O-])[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)c1[O-] ZINC000245246779 570434936 /nfs/dbraw/zinc/43/49/36/570434936.db2.gz NJBLPZVTGWRPTE-FZKCQIBNSA-N -1 3 382.372 1.304 50 10 GDCAHM CCN1C(=O)[C@@H]2[C@H](c3ccccc3[O-])[NH2+][C@](CCSC)(C(=O)[O-])[C@H]2C1=O ZINC000102993011 570873596 /nfs/dbraw/zinc/87/35/96/570873596.db2.gz GPLDLWKDASQXAC-AHXJXLJNSA-N -1 3 378.450 1.234 50 10 GDCAHM Cc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4[O-])[NH2+][C@@H](C(=O)[O-])[C@H]3C2=O)cc1C ZINC000229889592 206108276 /nfs/dbraw/zinc/10/82/76/206108276.db2.gz YIRAEHYUQGZMJL-XMTFNYHQSA-N -1 3 380.400 1.912 50 10 GDCAHM CCOc1ccc(N2C(=O)[N-]C(=O)C(=CNCCN3CCCCC3)C2=O)cc1 ZINC000019997686 570234631 /nfs/dbraw/zinc/23/46/31/570234631.db2.gz YLQKDFXWLYHLGB-VKAVYKQESA-N -1 3 386.452 1.628 50 10 GDCAHM COC(=O)c1ccc(N=Cc2c(C)[n-]n([C@@H]3CCS(=O)(=O)C3)c2=O)cc1 ZINC000101488101 570825129 /nfs/dbraw/zinc/82/51/29/570825129.db2.gz YKZFBEAQINQOPR-UWZYDCLUSA-N -1 3 377.422 1.174 50 10 GDCAHM CSCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@@H]2C(=O)N(C(C)C)C(=O)[C@H]21 ZINC000104116704 570895720 /nfs/dbraw/zinc/89/57/20/570895720.db2.gz IJYFMNFZBZDEML-GJRWTSMGSA-N -1 3 392.477 1.623 50 10 GDCAHM C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000239339273 570544302 /nfs/dbraw/zinc/54/43/02/570544302.db2.gz LXVLZXGVQUQIKJ-WOYCLPQFSA-N -1 3 380.400 1.681 50 10 GDCAHM CN(C)CCNC=C1C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O ZINC000100776198 136196048 /nfs/dbraw/zinc/19/60/48/136196048.db2.gz LEFWIADXMYFREE-FMIVXFBMSA-N -1 3 381.230 1.067 50 10 GDCAHM CS(=O)(=O)N1CCc2cc(S(=O)(=O)[N-]c3ccc4c(c3)OCO4)ccc21 ZINC000001426665 570262859 /nfs/dbraw/zinc/26/28/59/570262859.db2.gz CCZKASPHQXMCGH-UHFFFAOYSA-N -1 3 396.446 1.538 50 10 GDCAHM COc1ccc(N=Cc2c(C)[n-]n([C@@H]3CCS(=O)(=O)C3)c2=O)c(OC)c1 ZINC000013654937 570665759 /nfs/dbraw/zinc/66/57/59/570665759.db2.gz AZSVRNUILZNWSV-OJLMPMFISA-N -1 3 379.438 1.405 50 10 GDCAHM COc1cc(N=Cc2c(C)[n-]n([C@H]3CCS(=O)(=O)C3)c2=O)cc(OC)c1 ZINC000101483657 570824501 /nfs/dbraw/zinc/82/45/01/570824501.db2.gz CSSGXRDVGWQQHP-WFSQQTBHSA-N -1 3 379.438 1.405 50 10 GDCAHM CCOC(=O)c1cccc(N=Cc2c(C)[n-]n([C@H]3CCS(=O)(=O)C3)c2=O)c1 ZINC000103519912 570886258 /nfs/dbraw/zinc/88/62/58/570886258.db2.gz ZHEDVVXLXFBPSM-HEUOVEHFSA-N -1 3 391.449 1.564 50 10 GDCAHM COc1ccccc1N1C(=O)C(=CNCCN2CCCCC2)C(=O)[N-]C1=S ZINC000019998173 207173406 /nfs/dbraw/zinc/17/34/06/207173406.db2.gz LRGGOCNPWNGWTP-BUHFOSPRSA-N -1 3 388.493 1.402 50 10 GDCAHM CCN1C(=O)[C@@H]2[C@H](c3ccccc3[O-])[NH2+][C@@](CCSC)(C(=O)[O-])[C@H]2C1=O ZINC000102993014 208712111 /nfs/dbraw/zinc/71/21/11/208712111.db2.gz GPLDLWKDASQXAC-MOROJQBDSA-N -1 3 378.450 1.234 50 10 GDCAHM COC(=O)c1ccc(N=Cc2c(C)[n-]n([C@H]3CCS(=O)(=O)C3)c2=O)cc1 ZINC000101488104 570825082 /nfs/dbraw/zinc/82/50/82/570825082.db2.gz YKZFBEAQINQOPR-AHSSXEFNSA-N -1 3 377.422 1.174 50 10 GDCAHM COc1cccc([C@@H]2[NH2+][C@H](C(=O)[O-])[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)c1[O-] ZINC000226306049 206258476 /nfs/dbraw/zinc/25/84/76/206258476.db2.gz NJBLPZVTGWRPTE-WCVJEAGWSA-N -1 3 382.372 1.304 50 10 GDCAHM CSCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(C(C)C)C(=O)[C@@H]21 ZINC000013140130 570748959 /nfs/dbraw/zinc/74/89/59/570748959.db2.gz IJYFMNFZBZDEML-HRLGVUPISA-N -1 3 392.477 1.623 50 10 GDCAHM [O-]c1ccc(Cl)cc1CN1C[C@H](O)[C@@H](N2CCN(c3ccccn3)CC2)C1 ZINC000019636652 207144597 /nfs/dbraw/zinc/14/45/97/207144597.db2.gz RQZUPVKYXKMDKS-HKUYNNGSSA-N -1 3 388.899 1.808 50 10 GDCAHM CCN(CC)CCNNC=C1C(=O)[N-]C(=O)N(c2cccc3ccccc32)C1=O ZINC000020479508 207195736 /nfs/dbraw/zinc/19/57/36/207195736.db2.gz RLUGILZSGSULFI-SAPNQHFASA-N -1 3 395.463 1.947 50 10 GDCAHM CCCCN1C(=O)[C@@H]2[C@H](c3ccc(OC)cc3[O-])[NH2+][C@](C)(C(=O)[O-])[C@H]2C1=O ZINC000245236744 206281564 /nfs/dbraw/zinc/28/15/64/206281564.db2.gz VOPZVBOAQABJMO-YGTYGHESSA-N -1 3 376.409 1.290 50 10 GDCAHM COc1ccc(N=Cc2c(C)[n-]n([C@H]3CCS(=O)(=O)C3)c2=O)c(OC)c1 ZINC000101480755 208393724 /nfs/dbraw/zinc/39/37/24/208393724.db2.gz AZSVRNUILZNWSV-IGVUGNCQSA-N -1 3 379.438 1.405 50 10 GDCAHM O=C([O-])[C@@H]1[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 ZINC000020548018 207203128 /nfs/dbraw/zinc/20/31/28/207203128.db2.gz DIZRQBLJHWWHFM-CAOSSQGBSA-N -1 3 386.791 1.949 50 10 GDCAHM CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccccc1[O-])[NH2+][C@]2(CCSC)C(=O)[O-] ZINC000229989773 209003579 /nfs/dbraw/zinc/00/35/79/209003579.db2.gz GPLDLWKDASQXAC-NUXNZHGMSA-N -1 3 378.450 1.234 50 10 GDCAHM CCOc1ccc(N2C(=O)[N-]C(=O)C(=CNCCN3CCCCC3)C2=O)cc1 ZINC000100782386 136196040 /nfs/dbraw/zinc/19/60/40/136196040.db2.gz YLQKDFXWLYHLGB-SAPNQHFASA-N -1 3 386.452 1.628 50 10 GDCAHM Cc1cc(C)cc(N2C(=O)[C@H]3[C@@H](c4ccccc4[O-])[NH2+][C@@H](C(=O)[O-])[C@H]3C2=O)c1 ZINC000229884740 570667266 /nfs/dbraw/zinc/66/72/66/570667266.db2.gz XSEQTGXYRCJVEM-XMTFNYHQSA-N -1 3 380.400 1.912 50 10 GDCAHM CCOc1ccccc1N1C(=O)[N-]C(=O)C(=CNCCN2CCCCC2)C1=O ZINC000019995456 207173377 /nfs/dbraw/zinc/17/33/77/207173377.db2.gz IKBSCHJMZKXWHO-CCEZHUSRSA-N -1 3 386.452 1.628 50 10 GDCAHM Cc1nc(C)c(S(=O)(=O)[N-]Cc2ccc(N3CCN(C)CC3)cc2)s1 ZINC000004362648 530536252 /nfs/dbraw/zinc/53/62/52/530536252.db2.gz QNESAERFYSMRNV-UHFFFAOYSA-N -1 3 380.539 1.990 50 10 GDCAHM COc1ccc(N=Cc2c(C)[n-]n([C@@H]3CCS(=O)(=O)C3)c2=O)c(OC)c1 ZINC000101480754 208394101 /nfs/dbraw/zinc/39/41/01/208394101.db2.gz AZSVRNUILZNWSV-ZMTLZGASSA-N -1 3 379.438 1.405 50 10 GDCAHM COc1cccc([C@@H]2[NH2+][C@](CC(C)C)(C(=O)[O-])[C@@H]3C(=O)N(C)C(=O)[C@H]23)c1[O-] ZINC000004690233 570835372 /nfs/dbraw/zinc/83/53/72/570835372.db2.gz VCAGUDYPSNEJRA-MNUAXYBXSA-N -1 3 376.409 1.146 50 10 GDCAHM Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](C(=O)[O-])[NH2+][C@@H](c4ccccc4[O-])[C@H]3C2=O)c1 ZINC000102781157 570863259 /nfs/dbraw/zinc/86/32/59/570863259.db2.gz XSEQTGXYRCJVEM-XLAORIBOSA-N -1 3 380.400 1.912 50 10 GDCAHM CC(C)S(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc([O-])cc3)C(=N)N21 ZINC000004971151 530537601 /nfs/dbraw/zinc/53/76/01/530537601.db2.gz MCRJSPOHZSLOBF-RQWODAFVSA-N -1 3 378.435 1.792 50 10 GDCAHM COc1ccc(N2C(=O)[C@@H]3[C@H](C(=O)[O-])[NH2+][C@@H](c4ccccc4[O-])[C@H]3C2=O)cc1 ZINC000245327805 206280894 /nfs/dbraw/zinc/28/08/94/206280894.db2.gz RKASGSICDORJRU-LUKYLMHMSA-N -1 3 382.372 1.304 50 10 GDCAHM CN1CCN(NC=C2C(=O)[N-]C(=S)N(CCC3=CCCCC3)C2=O)CC1 ZINC000020267453 207185521 /nfs/dbraw/zinc/18/55/21/207185521.db2.gz MVSBNVREGMYKCK-FYWRMAATSA-N -1 3 377.514 1.596 50 10 GDCAHM C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000169705230 570543885 /nfs/dbraw/zinc/54/38/85/570543885.db2.gz LXVLZXGVQUQIKJ-LHUKNYEISA-N -1 3 380.400 1.681 50 10 GDCAHM CN1c2ccccc2/C(=C2/SC(=S)N([N-]C(=O)c3cccnc3)C2=O)C1=O ZINC000001090168 206351240 /nfs/dbraw/zinc/35/12/40/206351240.db2.gz SUDSASVRROTXIY-YPKPFQOOSA-N -1 3 396.453 1.974 50 10 GDCAHM O=S(=O)(Cc1ccccc1)N1CCN(Cc2cc3c(cc2[O-])OCO3)CC1 ZINC000027509265 207325325 /nfs/dbraw/zinc/32/53/25/207325325.db2.gz RVLJASPGAVNRBW-UHFFFAOYSA-N -1 3 390.461 1.769 50 10 GDCAHM COc1cc(N=Cc2c(C)[n-]n([C@@H]3CCS(=O)(=O)C3)c2=O)cc(OC)c1 ZINC000013656470 209005312 /nfs/dbraw/zinc/00/53/12/209005312.db2.gz CSSGXRDVGWQQHP-WPBJZHHJSA-N -1 3 379.438 1.405 50 10 GDCAHM COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccccc2[O-])[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000065495587 570770614 /nfs/dbraw/zinc/77/06/14/570770614.db2.gz USYHWAHYGMLOEB-OZQHCQBDSA-N -1 3 394.427 1.422 50 10 GDCAHM Cc1ccc(N2C(=O)[C@@H]3[C@H](C(=O)[O-])[NH2+][C@H](c4ccccc4[O-])[C@H]3C2=O)cc1C ZINC000102782817 570863559 /nfs/dbraw/zinc/86/35/59/570863559.db2.gz YIRAEHYUQGZMJL-WNRNVDISSA-N -1 3 380.400 1.912 50 10 GDCAHM CCOC(=O)c1cccc(N=Cc2c(C)[n-]n([C@@H]3CCS(=O)(=O)C3)c2=O)c1 ZINC000103519909 570886078 /nfs/dbraw/zinc/88/60/78/570886078.db2.gz ZHEDVVXLXFBPSM-CCAPLTMGSA-N -1 3 391.449 1.564 50 10 GDCAHM COCCN1C(=O)[C@@H]2[C@@H](c3ccccc3[O-])NN(Cc3ccccc3)[C@@H]2C1=O ZINC000101129250 208388523 /nfs/dbraw/zinc/38/85/23/208388523.db2.gz GBPYHANSDUEAFK-QRVBRYPASA-N -1 3 381.432 1.454 50 10 GDCAHM C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000005433531 570308808 /nfs/dbraw/zinc/30/88/08/570308808.db2.gz LXVLZXGVQUQIKJ-OPOADAIRSA-N -1 3 380.400 1.681 50 10 GDCAHM CCN(CC)CCNNC=C1C(=O)[N-]C(=S)N(c2ccc(OC)cc2)C1=O ZINC000020391344 210332239 /nfs/dbraw/zinc/33/22/39/210332239.db2.gz UFYPHRHCQINGPU-NTCAYCPXSA-N -1 3 391.497 1.603 50 10 GDCAHM COc1cccc([C@@H]2[NH2+][C@](CC(C)C)(C(=O)[O-])[C@H]3C(=O)N(C)C(=O)[C@@H]23)c1[O-] ZINC000245256971 209217815 /nfs/dbraw/zinc/21/78/15/209217815.db2.gz VCAGUDYPSNEJRA-PXWIGAEESA-N -1 3 376.409 1.146 50 10 GDCAHM CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccccc1[O-])[NH2+][C@@]2(CCSC)C(=O)[O-] ZINC000022027831 570302774 /nfs/dbraw/zinc/30/27/74/570302774.db2.gz GPLDLWKDASQXAC-WZTLGTBRSA-N -1 3 378.450 1.234 50 10 GDCAHM COc1ccc(-n2nnnc2C[N-]S(=O)(=O)c2ccccc2Cl)cc1 ZINC000009571124 209281922 /nfs/dbraw/zinc/28/19/22/209281922.db2.gz KACUYLIYUWSYJQ-UHFFFAOYSA-N -1 3 379.829 1.803 50 10 GDCAHM COCCN1C(=O)[C@@H]2[C@H](c3ccccc3[O-])NN(Cc3ccccc3)[C@H]2C1=O ZINC000101962640 570540647 /nfs/dbraw/zinc/54/06/47/570540647.db2.gz GBPYHANSDUEAFK-CEXWTWQISA-N -1 3 381.432 1.454 50 10 GDCAHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NCC(=O)N2Cc3ccccc3C2)c1 ZINC000225431314 570573436 /nfs/dbraw/zinc/57/34/36/570573436.db2.gz IVSQYUHFWSRZCG-UHFFFAOYSA-N -1 3 389.433 1.036 50 10 GDCAHM CN1CCN(c2ccc(C=C3C(=O)[N-]C(=S)NC3=O)cc2[N+](=O)[O-])CC1 ZINC000032099374 570959746 /nfs/dbraw/zinc/95/97/46/570959746.db2.gz HEGAXZYNVXYYFA-UHFFFAOYSA-N -1 3 375.410 1.101 50 10 GDCAHM COC(=O)[C@]1(CC(C)C)N[C@H](c2cc(F)ccc2[O-])[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000065527914 570771618 /nfs/dbraw/zinc/77/16/18/570771618.db2.gz ZJCVKTOAFTUGJE-DEXNDLTESA-N -1 3 378.400 1.365 50 10 GDCAHM COCCN1C(=O)[C@@H]2[C@H](c3ccccc3[O-])NN(Cc3ccccc3)[C@@H]2C1=O ZINC000101129246 570281137 /nfs/dbraw/zinc/28/11/37/570281137.db2.gz GBPYHANSDUEAFK-QYZOEREBSA-N -1 3 381.432 1.454 50 10 GDCAHM COc1ccc(-n2nnnc2C[N-]S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000009571110 209282518 /nfs/dbraw/zinc/28/25/18/209282518.db2.gz GOAXYQGPMZQHEA-UHFFFAOYSA-N -1 3 379.829 1.803 50 10 GDCAHM O=C([O-])[C@@H]1[NH2+][C@H](c2ccccc2[O-])[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 ZINC000227078072 209187714 /nfs/dbraw/zinc/18/77/14/209187714.db2.gz DIZRQBLJHWWHFM-KLHDSHLOSA-N -1 3 386.791 1.949 50 10 GDCAHM CN1C(=O)C(=Cc2ccc(-c3ccc4c(c3)C(=O)[N-]C4=O)o2)C(=O)N(C)C1=O ZINC000001213159 209314652 /nfs/dbraw/zinc/31/46/52/209314652.db2.gz MTLPVSDUJKJEGW-UHFFFAOYSA-N -1 3 379.328 1.264 50 10 GDCAHM Cc1ccc(N2C(=O)[C@@H]3[C@H](C(=O)[O-])[NH2+][C@@H](c4ccccc4[O-])[C@H]3C2=O)cc1C ZINC000102782822 570863584 /nfs/dbraw/zinc/86/35/84/570863584.db2.gz YIRAEHYUQGZMJL-XLAORIBOSA-N -1 3 380.400 1.912 50 10 GDCAHM COc1ccccc1OCCNCC(=O)NCc1cc([N+](=O)[O-])ccc1[O-] ZINC000016695453 210194442 /nfs/dbraw/zinc/19/44/42/210194442.db2.gz URXQLZVGEJLAPX-UHFFFAOYSA-N -1 3 375.381 1.594 50 10 GDCAHM COc1cc(N=Cc2c(C)[n-]n([C@@H]3CCS(=O)(=O)C3)c2=O)cc(OC)c1 ZINC000101483655 570824512 /nfs/dbraw/zinc/82/45/12/570824512.db2.gz CSSGXRDVGWQQHP-BPKVKKHESA-N -1 3 379.438 1.405 50 10 GDCAHM COc1ccc(CN2C(=O)[N-]C(=O)C(=CNCCN3CCCCC3)C2=O)cc1 ZINC000002273891 209353448 /nfs/dbraw/zinc/35/34/48/209353448.db2.gz AWJOSQWWSZQBQG-GHRIWEEISA-N -1 3 386.452 1.233 50 10 GDCAHM COC(=O)c1ccc(S(=O)(=O)[N-]Cc2ccc(N3CCN(C)CC3)cc2)o1 ZINC000004362666 570371041 /nfs/dbraw/zinc/37/10/41/570371041.db2.gz IWPJCCKWMAXUGZ-UHFFFAOYSA-N -1 3 393.465 1.297 50 10 GDCAHM O=c1cc(CN2CCOCC2)nc(N2CCC[N@@H+](Cc3ccccc3[O-])CC2)[n-]1 ZINC000035926894 570479662 /nfs/dbraw/zinc/47/96/62/570479662.db2.gz UMIIBVYFOVHILD-UHFFFAOYSA-N -1 3 399.495 1.020 50 10 GDCAHM O=c1cc(CN2CCOCC2)nc(N2CCC[N@H+](Cc3ccccc3[O-])CC2)[n-]1 ZINC000035926894 570479665 /nfs/dbraw/zinc/47/96/65/570479665.db2.gz UMIIBVYFOVHILD-UHFFFAOYSA-N -1 3 399.495 1.020 50 10 GDCAHM Cc1cc(C)cc(N2C(=O)[C@H]3[C@H](c4ccccc4[O-])[NH2+][C@@H](C(=O)[O-])[C@H]3C2=O)c1 ZINC000013556917 570671176 /nfs/dbraw/zinc/67/11/76/570671176.db2.gz XSEQTGXYRCJVEM-VSZNYVQBSA-N -1 3 380.400 1.912 50 10 GDCAHM N=C1/C(=C\c2ccc([O-])cc2)C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN21 ZINC000005278307 570731675 /nfs/dbraw/zinc/73/16/75/570731675.db2.gz NUJPOYJDMNPENS-ULKQKBTCSA-N -1 3 399.432 1.260 50 10 GDCAHM CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccc(OC)cc1[O-])[NH2+][C@@]2(C)C(=O)[O-] ZINC000020529054 210343664 /nfs/dbraw/zinc/34/36/64/210343664.db2.gz VOPZVBOAQABJMO-XMDUPGNXSA-N -1 3 376.409 1.290 50 10 GDCAHM Cc1ccc(N2C(=O)[C@H]3[C@H](c4ccccc4[O-])[NH2+][C@@H](C(=O)[O-])[C@H]3C2=O)cc1C ZINC000013571905 570671304 /nfs/dbraw/zinc/67/13/04/570671304.db2.gz YIRAEHYUQGZMJL-VSZNYVQBSA-N -1 3 380.400 1.912 50 10 GDCAHM O=C([N-]N1C(=O)/C(=C2/C(=O)Nc3ccccc32)SC1=S)c1ccncc1 ZINC000001090177 209300062 /nfs/dbraw/zinc/30/00/62/209300062.db2.gz YAYIKWDWZLISLW-SEYXRHQNSA-N -1 3 382.426 1.950 50 10 GDCAHM O=C([N-]N1C(=O)/C(=C2/C(=O)Nc3ccccc32)SC1=S)c1cccnc1 ZINC000000969915 209284386 /nfs/dbraw/zinc/28/43/86/209284386.db2.gz UIUJAHVQPDDKSA-SEYXRHQNSA-N -1 3 382.426 1.950 50 10 GDCAHM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNCCN1CCCCC1 ZINC000019994963 210311596 /nfs/dbraw/zinc/31/15/96/210311596.db2.gz ITVAIUIQSCGQHV-NTCAYCPXSA-N -1 3 376.844 1.882 50 10 GDCAHM O=C([O-])[C@@H]1[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 ZINC000245325251 231040668 /nfs/dbraw/zinc/04/06/68/231040668.db2.gz DIZRQBLJHWWHFM-ZJIFWQFVSA-N -1 3 386.791 1.949 50 10 GDCAHM COc1ccc(N2CCN(C(=O)C[N-]S(=O)(=O)c3cccs3)CC2)cc1 ZINC000004734415 570948520 /nfs/dbraw/zinc/94/85/20/570948520.db2.gz CAFQFKSSZKUNII-UHFFFAOYSA-N -1 3 395.506 1.384 50 10 GDCAHM COCCN1C(=O)[C@H]2[C@H](C1=O)N(Cc1ccccc1)N[C@@H]2c1ccccc1[O-] ZINC000238899375 570427475 /nfs/dbraw/zinc/42/74/75/570427475.db2.gz GBPYHANSDUEAFK-GUDVDZBRSA-N -1 3 381.432 1.454 50 10 GDCAHM COc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4[O-])[NH2+][C@@H](C(=O)[O-])[C@H]3C2=O)cc1 ZINC000102779682 570861803 /nfs/dbraw/zinc/86/18/03/570861803.db2.gz RKASGSICDORJRU-YYIAUSFCSA-N -1 3 382.372 1.304 50 10 GDCAHM COc1ccc(N2CCN(CC[N-]S(=O)(=O)c3cccs3)CC2)cc1 ZINC000056997515 530722121 /nfs/dbraw/zinc/72/21/21/530722121.db2.gz HIKCSTFKVUFEOO-UHFFFAOYSA-N -1 3 381.523 1.857 50 10 GDCAHM CCOC(=O)c1cccc(N=Cc2c(C)[n-]n([C@@H]3CCS(=O)(=O)C3)c2=O)c1 ZINC000009421962 221080118 /nfs/dbraw/zinc/08/01/18/221080118.db2.gz ZHEDVVXLXFBPSM-VGVSSDJJSA-N -1 3 391.449 1.564 50 10 GDCAHM O=C1[N-]C(=S)N(c2ccc(F)cc2)C(=O)C1=CNCCN1CCCCC1 ZINC000020024310 570235677 /nfs/dbraw/zinc/23/56/77/570235677.db2.gz YAFSSHQZRAVSDM-NTCAYCPXSA-N -1 3 376.457 1.533 50 10 GDCAHM O=C([O-])[C@@H]1[NH2+][C@H](c2ccccc2[O-])[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 ZINC000005324421 570553633 /nfs/dbraw/zinc/55/36/33/570553633.db2.gz DIZRQBLJHWWHFM-QKPAOTATSA-N -1 3 386.791 1.949 50 10 GDCAHM CN(C)CCNC=C1C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O ZINC000002274350 530532363 /nfs/dbraw/zinc/53/23/63/530532363.db2.gz LEFWIADXMYFREE-XFXZXTDPSA-N -1 3 381.230 1.067 50 10 GDCAHM COc1cccc([C@@H]2[NH2+][C@](CC(C)C)(C(=O)[O-])[C@@H]3C(=O)N(C)C(=O)[C@@H]23)c1[O-] ZINC000217624383 212113273 /nfs/dbraw/zinc/11/32/73/212113273.db2.gz VCAGUDYPSNEJRA-BZIRYSOJSA-N -1 3 376.409 1.146 50 10 GDCAHM COC(=O)C=c1[n-]n(-c2ccccc2)c(=O)c1=C(C)NCCCN1CCCC1=O ZINC000004741362 570401096 /nfs/dbraw/zinc/40/10/96/570401096.db2.gz KVXBKBJISNSESQ-HKWRFOASSA-N -1 3 398.463 1.828 50 10 GDCAHM C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000013452408 221269476 /nfs/dbraw/zinc/26/94/76/221269476.db2.gz LXVLZXGVQUQIKJ-WCLQXYBISA-N -1 3 380.400 1.681 50 10 GDCAHM CSCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@@H]2C(=O)N(C(C)C)C(=O)[C@@H]21 ZINC000104116713 570895649 /nfs/dbraw/zinc/89/56/49/570895649.db2.gz IJYFMNFZBZDEML-GPINWOSQSA-N -1 3 392.477 1.623 50 10 GDCAHM Cn1cnc(S(=O)(=O)[N-]Cc2ccc(N3CCNCC3)c(F)c2)c1Cl ZINC000237727431 531049456 /nfs/dbraw/zinc/04/94/56/531049456.db2.gz HEZBRWFVZRADJJ-UHFFFAOYSA-N -1 3 387.868 1.101 50 10 GDCAHM O=S(=O)(c1cccs1)N1CCN(Cc2cc3c(cc2[O-])OCO3)CC1 ZINC000025666048 530582295 /nfs/dbraw/zinc/58/22/95/530582295.db2.gz KXTBTMDZGLAYPX-UHFFFAOYSA-N -1 3 382.463 1.689 50 10 GDCAHM CCN(CC)CCOC(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(C)C2=O)cc1 ZINC000002051858 212262385 /nfs/dbraw/zinc/26/23/85/212262385.db2.gz DWFJWQVBFOCJIC-NTCAYCPXSA-N -1 3 388.424 1.189 50 10 GDCAHM CN1CCN(c2ccc([N+](=O)[O-])cc2C=C2C(=O)[N-]C(=S)NC2=O)CC1 ZINC000019881696 570227391 /nfs/dbraw/zinc/22/73/91/570227391.db2.gz XMGMMWQXKPWCKQ-UHFFFAOYSA-N -1 3 375.410 1.101 50 10 GDCAHM Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](C(=O)[O-])[NH2+][C@H](c4ccccc4[O-])[C@H]3C2=O)c1 ZINC000102781151 570863273 /nfs/dbraw/zinc/86/32/73/570863273.db2.gz XSEQTGXYRCJVEM-WNRNVDISSA-N -1 3 380.400 1.912 50 10 GDCAHM CN(C)c1ccc(CN(C)C(=O)Cn2cc(Br)c(=O)[n-]c2=O)cc1 ZINC000008779758 221058158 /nfs/dbraw/zinc/05/81/58/221058158.db2.gz DWHVPOCPLMKMPQ-UHFFFAOYSA-N -1 3 395.257 1.024 50 10 GDCAHM COc1cccc([C@@H]2[NH2+][C@](CC(C)C)(C(=O)[O-])[C@H]3C(=O)N(C)C(=O)[C@H]23)c1[O-] ZINC000019858348 570226031 /nfs/dbraw/zinc/22/60/31/570226031.db2.gz VCAGUDYPSNEJRA-LJPSSGMGSA-N -1 3 376.409 1.146 50 10 GDCAHM COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1[O-] ZINC000001186574 212226518 /nfs/dbraw/zinc/22/65/18/212226518.db2.gz JHZROPCJVYJCMC-UHFFFAOYSA-N -1 3 385.239 1.762 50 10 GDCAHM COc1ccc(-n2nnnc2C[N-]S(=O)(=O)c2ccc(OC)c(C)c2)cc1 ZINC000009571120 212198677 /nfs/dbraw/zinc/19/86/77/212198677.db2.gz DZNAMELAESNGLD-UHFFFAOYSA-N -1 3 389.437 1.466 50 10 GDCAHM O=C1[N-]C(=O)N(c2ccccc2Cl)C(=O)C1=CNCCN1CCCCC1 ZINC000100752685 136196003 /nfs/dbraw/zinc/19/60/03/136196003.db2.gz UOFQFZPKGGLBPR-OUKQBFOZSA-N -1 3 376.844 1.882 50 10 GDCAHM CCCCN1C(=O)[C@@H]2[C@H](c3ccc(OC)cc3[O-])[NH2+][C@@](C)(C(=O)[O-])[C@H]2C1=O ZINC000245236743 212134829 /nfs/dbraw/zinc/13/48/29/212134829.db2.gz VOPZVBOAQABJMO-QCUYGVNKSA-N -1 3 376.409 1.290 50 10 GDCAHM COc1cc(N=Cc2c(C)[n-]n([C@H]3CCS(=O)(=O)C3)c2=O)cc(OC)c1 ZINC000013656473 221279623 /nfs/dbraw/zinc/27/96/23/221279623.db2.gz CSSGXRDVGWQQHP-LWLPBDFMSA-N -1 3 379.438 1.405 50 10 GDCAHM COc1cccc(N2C(=O)C(=CNCCN3CCCCC3)C(=O)[N-]C2=S)c1 ZINC000019997448 570234531 /nfs/dbraw/zinc/23/45/31/570234531.db2.gz MRRCNOVUNVLIOP-DTQAZKPQSA-N -1 3 388.493 1.402 50 10 GDCAHM COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NCCCO ZINC000004999630 570423078 /nfs/dbraw/zinc/42/30/78/570423078.db2.gz NHUUXYIJEQHCQM-WJDWOHSUSA-N -1 3 388.449 1.808 50 10 GDCAHM