smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCOCC1 ZINC000024682111 202119681 /nfs/dbraw/zinc/11/96/81/202119681.db2.gz QEYKMPXNLSUULK-LLVKDONJSA-N -1 3 329.378 0.594 50 5 ECBAHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]C[C@@H](O)CN1CCCCC1 ZINC000158941553 436851116 /nfs/dbraw/zinc/85/11/16/436851116.db2.gz UONSJUJSKLRYHZ-GFCCVEGCSA-N -1 3 343.405 0.720 50 5 ECBAHM O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)[N-]CCN2CCOCC2)c1 ZINC000019619036 212051724 /nfs/dbraw/zinc/05/17/24/212051724.db2.gz PFVLZMIGUSEHBA-UHFFFAOYSA-N -1 3 349.796 0.859 50 5 ECBAHM O=C(CSCc1ccc([N+](=O)[O-])cc1)Nc1c[nH]c(=O)[n-]c1=O ZINC000002879406 435970520 /nfs/dbraw/zinc/97/05/20/435970520.db2.gz KELGLBAFIMDEBN-UHFFFAOYSA-N -1 3 336.329 0.843 50 5 ECBAHM Cc1cc([N+](=O)[O-])nn1CCC(=O)N1NC=C[C@@]1([O-])C(F)(F)F ZINC000006787400 436001858 /nfs/dbraw/zinc/00/18/58/436001858.db2.gz OXRFUVGAGCJERD-SNVBAGLBSA-N -1 3 335.242 0.959 50 5 ECBAHM Cc1[n-][nH]c(=O)c1CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000101131052 204001972 /nfs/dbraw/zinc/00/19/72/204001972.db2.gz CMVNEUPOFLZTAP-VIFPVBQESA-N -1 3 341.349 0.166 50 5 ECBAHM CCNC(=O)[C@@H](C)[N-]S(=O)(=O)c1cc(C)c([N+](=O)[O-])cc1F ZINC000585115183 439633054 /nfs/dbraw/zinc/63/30/54/439633054.db2.gz PTSHAFJUCVSWCU-MRVPVSSYSA-N -1 3 333.341 0.845 50 5 ECBAHM O=[N+]([O-])c1cc2c(cc1S(=O)(=O)[N-]C[C@H]1CCCO1)OCCO2 ZINC000072408072 203215861 /nfs/dbraw/zinc/21/58/61/203215861.db2.gz PYGOSOQXOUQREF-SECBINFHSA-N -1 3 344.345 0.823 50 5 ECBAHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]C[C@@H]1CCS(=O)(=O)C1 ZINC000032771416 436243170 /nfs/dbraw/zinc/24/31/70/436243170.db2.gz NABFJXCCDKXJEY-VIFPVBQESA-N -1 3 334.375 0.308 50 5 ECBAHM Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-]CCN1CCOCC1 ZINC000069382590 436770167 /nfs/dbraw/zinc/77/01/67/436770167.db2.gz BERDOOMUGWCIGJ-UHFFFAOYSA-N -1 3 329.378 0.514 50 5 ECBAHM Cc1cc(=O)[n-]c(N2CCC[C@H](Nc3ncc([N+](=O)[O-])c(N)n3)C2)n1 ZINC000952992596 612140738 /nfs/dbraw/zinc/14/07/38/612140738.db2.gz PMKWUVVKPQQQIM-VIFPVBQESA-N -1 3 346.351 0.852 50 5 ECBAHM O=c1[n-]c(=O)c(-n2c(=O)c3ccccc3c3ccccc3c2=O)c[nH]1 ZINC000000049510 209390370 /nfs/dbraw/zinc/39/03/70/209390370.db2.gz LGUGNDLQUUMYIN-UHFFFAOYSA-N -1 3 333.303 0.881 50 5 ECBAHM COc1ccc(S(=O)(=O)[N-][C@@H](C)Cn2cncn2)c([N+](=O)[O-])c1 ZINC000069704185 435960037 /nfs/dbraw/zinc/96/00/37/435960037.db2.gz AXZPPYRANLMSAE-VIFPVBQESA-N -1 3 341.349 0.562 50 5 ECBAHM O=C(C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCCCC1 ZINC000032444674 436239486 /nfs/dbraw/zinc/23/94/86/436239486.db2.gz ZGKDAZWLVAXCQZ-UHFFFAOYSA-N -1 3 327.362 0.886 50 5 ECBAHM CCCCCOC(=O)Cn1c([N+](=O)[O-])nc2c1c(=O)[n-]c(=O)n2C ZINC000048523103 436453849 /nfs/dbraw/zinc/45/38/49/436453849.db2.gz LOPABBACWJSSDL-UHFFFAOYSA-N -1 3 339.308 0.065 50 5 ECBAHM Cc1ccc(S(=O)(=O)[N-][C@H](C)Cn2cncn2)c([N+](=O)[O-])c1 ZINC000066579640 215056400 /nfs/dbraw/zinc/05/64/00/215056400.db2.gz PIJPIJJYOKDJHY-SNVBAGLBSA-N -1 3 325.350 0.862 50 5 ECBAHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCCN1CCOCC1 ZINC000019286420 436107102 /nfs/dbraw/zinc/10/71/02/436107102.db2.gz GSDXBEYNDGXYBB-UHFFFAOYSA-N -1 3 329.378 0.595 50 5 ECBAHM COc1cc[nH]c(=N[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])n1 ZINC000031721310 436232579 /nfs/dbraw/zinc/23/25/79/436232579.db2.gz OXABCKPFKGKAFQ-UHFFFAOYSA-N -1 3 325.306 0.699 50 5 ECBAHM O=[N+]([O-])c1ccc(N2CCN(c3nc4nncc-4c(O)[n-]3)CC2)cc1 ZINC000170598775 436946413 /nfs/dbraw/zinc/94/64/13/436946413.db2.gz FEXKRVOWCHSSFK-UHFFFAOYSA-N -1 3 341.331 0.881 50 5 ECBAHM Cc1[n-][nH]c(=O)c1CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000101131048 219116930 /nfs/dbraw/zinc/11/69/30/219116930.db2.gz CMVNEUPOFLZTAP-SECBINFHSA-N -1 3 341.349 0.166 50 5 ECBAHM O=c1[n-]c(=O)c2ccc3c(=O)n(CCCCO)c(=O)c4ccc1c2c43 ZINC000227116825 242122040 /nfs/dbraw/zinc/12/20/40/242122040.db2.gz ZAWSTVRXFAYAAC-UHFFFAOYSA-N -1 3 338.319 0.365 50 5 ECBAHM CC(C)(C(=O)N1NC=C[C@]1([O-])C(F)(F)F)n1cc([N+](=O)[O-])cn1 ZINC000006262523 278271627 /nfs/dbraw/zinc/27/16/27/278271627.db2.gz RCMDBBWPFRNUIT-JTQLQIEISA-N -1 3 335.242 0.995 50 5 ECBAHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]CCN2CCOCC2)c(Cl)c1 ZINC000069813082 435969831 /nfs/dbraw/zinc/96/98/31/435969831.db2.gz YQRPUKQEPYOENX-UHFFFAOYSA-N -1 3 349.796 0.859 50 5 ECBAHM CC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)CCn2cnc([N+](=O)[O-])n2)N1 ZINC000006394209 436000243 /nfs/dbraw/zinc/00/02/43/436000243.db2.gz GRHWYPPSXBNGFO-SECBINFHSA-N -1 3 336.230 0.436 50 5 ECBAHM Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-][C@@H]1CCCS(=O)(=O)C1 ZINC000069738618 302048726 /nfs/dbraw/zinc/04/87/26/302048726.db2.gz SHYDLRORMMPDDR-SNVBAGLBSA-N -1 3 348.402 0.759 50 5 ECBAHM C[N-]S(=O)(=O)c1c([N+](=O)[O-])cccc1N1CCO[C@@H](COC)C1 ZINC000408518686 438581708 /nfs/dbraw/zinc/58/17/08/438581708.db2.gz UTBCQLOBRCFBLA-SNVBAGLBSA-N -1 3 345.377 0.355 50 5 ECBAHM O=C(Nc1ccc2nc3c(=O)[n-]c(=O)[nH]c3nc2c1)C(F)(F)F ZINC000004882741 284343033 /nfs/dbraw/zinc/34/30/33/284343033.db2.gz PJRDLSDPUOIEJA-UHFFFAOYSA-N -1 3 325.206 0.660 50 5 ECBAHM O=C(NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccco1 ZINC000024442817 436133764 /nfs/dbraw/zinc/13/37/64/436133764.db2.gz JDGRKRWXPDSMGN-UHFFFAOYSA-N -1 3 339.329 0.896 50 5 ECBAHM Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-][C@H]1CCCS(=O)(=O)C1 ZINC000069738619 302049600 /nfs/dbraw/zinc/04/96/00/302049600.db2.gz SHYDLRORMMPDDR-JTQLQIEISA-N -1 3 348.402 0.759 50 5 ECBAHM Cc1cc([N+](=O)[O-])nn1CC(=O)N1NC(C)=C[C@]1([O-])C(F)(F)F ZINC000001018978 209701512 /nfs/dbraw/zinc/70/15/12/209701512.db2.gz LFALIQDFOXKNGG-JTQLQIEISA-N -1 3 335.242 0.959 50 5 ECBAHM Cc1cc(=O)[n-]c(N2CCC[C@@H](Nc3ncc([N+](=O)[O-])c(N)n3)C2)n1 ZINC000952992595 612140663 /nfs/dbraw/zinc/14/06/63/612140663.db2.gz PMKWUVVKPQQQIM-SECBINFHSA-N -1 3 346.351 0.852 50 5 ECBAHM COc1ccc(S(=O)(=O)[N-][C@H](C)Cn2cncn2)c([N+](=O)[O-])c1 ZINC000069704187 435958838 /nfs/dbraw/zinc/95/88/38/435958838.db2.gz AXZPPYRANLMSAE-SECBINFHSA-N -1 3 341.349 0.562 50 5 ECBAHM C[C@@H]1CN(c2cc([N-]S(C)(=O)=O)c([N+](=O)[O-])cc2F)CCN1 ZINC000039931712 436262192 /nfs/dbraw/zinc/26/21/92/436262192.db2.gz FEJIDSZFTSZFEK-MRVPVSSYSA-N -1 3 332.357 0.904 50 5 ECBAHM NC(=O)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000057985470 436620096 /nfs/dbraw/zinc/62/00/96/436620096.db2.gz CKFLAYWWWUSXFE-GFCCVEGCSA-N -1 3 349.368 0.970 50 5 ECBAHM CN1CCN(CCC[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000013669353 436065446 /nfs/dbraw/zinc/06/54/46/436065446.db2.gz RJYTTZKINTUPRA-UHFFFAOYSA-N -1 3 342.421 0.511 50 5 ECBAHM O=[N+]([O-])c1cc2c(cc1S(=O)(=O)[N-]C[C@@H]1CCCO1)OCCO2 ZINC000072408071 216199875 /nfs/dbraw/zinc/19/98/75/216199875.db2.gz PYGOSOQXOUQREF-VIFPVBQESA-N -1 3 344.345 0.823 50 5 ECBAHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-][C@H]1CCCS(=O)(=O)C1 ZINC000069841239 435967946 /nfs/dbraw/zinc/96/79/46/435967946.db2.gz JFBQARXEPOLIHU-VIFPVBQESA-N -1 3 334.375 0.450 50 5 ECBAHM CN1CC(=O)N=C1[N-]C(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21 ZINC000012974055 420602306 /nfs/dbraw/zinc/60/23/06/420602306.db2.gz YTQNCZRTDBDIBU-UHFFFAOYSA-N -1 3 347.287 0.398 50 5 ECBAHM CC1=C[C@]([O-])(C(F)(F)F)N(C(=O)CCn2cnc([N+](=O)[O-])n2)N1 ZINC000006394805 435999544 /nfs/dbraw/zinc/99/95/44/435999544.db2.gz GRHWYPPSXBNGFO-VIFPVBQESA-N -1 3 336.230 0.436 50 5 ECBAHM Cc1nn(C)c(C(=O)[N-]c2nncn2-c2ccccc2)c1[N+](=O)[O-] ZINC000096495452 436532029 /nfs/dbraw/zinc/53/20/29/436532029.db2.gz MFMIVQZJHASZFB-UHFFFAOYSA-N -1 3 327.304 1.470 50 5 ECBAHM Cc1ncc([N+](=O)[O-])n1CC(=O)Nc1ccc(Cc2nnn[n-]2)cc1 ZINC000012427673 211376348 /nfs/dbraw/zinc/37/63/48/211376348.db2.gz LCUWBBQRCOSYFR-UHFFFAOYSA-N -1 3 342.319 0.842 50 5 ECBAHM Cc1ncc([N+](=O)[O-])n1CC(=O)Nc1ccc(Cc2nn[n-]n2)cc1 ZINC000012427673 211376352 /nfs/dbraw/zinc/37/63/52/211376352.db2.gz LCUWBBQRCOSYFR-UHFFFAOYSA-N -1 3 342.319 0.842 50 5 ECBAHM Cc1ccc(C)c(S(=O)(=O)[N-]CCn2cnnc2)c1[N+](=O)[O-] ZINC000585114439 439632345 /nfs/dbraw/zinc/63/23/45/439632345.db2.gz AARBOHPQPIQDNF-UHFFFAOYSA-N -1 3 325.350 0.782 50 5 ECBAHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-][C@@H]1CCCS(=O)(=O)C1 ZINC000069841237 435967202 /nfs/dbraw/zinc/96/72/02/435967202.db2.gz JFBQARXEPOLIHU-SECBINFHSA-N -1 3 334.375 0.450 50 5 ECBAHM CN(C)c1cc(C[N-]S(=O)(=O)c2ccc([N+](=O)[O-])nc2)ccn1 ZINC000069660955 203034688 /nfs/dbraw/zinc/03/46/88/203034688.db2.gz DDWGXHAUWIYUPK-UHFFFAOYSA-N -1 3 337.361 0.929 50 5 ECBAHM NC(=O)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000057985465 436619822 /nfs/dbraw/zinc/61/98/22/436619822.db2.gz CKFLAYWWWUSXFE-LBPRGKRZSA-N -1 3 349.368 0.970 50 5 ECBAHM Cc1ccc(S(=O)(=O)[N-][C@@H](C)Cn2cncn2)c([N+](=O)[O-])c1 ZINC000066579638 436689010 /nfs/dbraw/zinc/68/90/10/436689010.db2.gz PIJPIJJYOKDJHY-JTQLQIEISA-N -1 3 325.350 0.862 50 5 ECBAHM Cc1cc([N+](=O)[O-])nn1CCC(=O)N1NC=C[C@]1([O-])C(F)(F)F ZINC000006787406 436003473 /nfs/dbraw/zinc/00/34/73/436003473.db2.gz OXRFUVGAGCJERD-JTQLQIEISA-N -1 3 335.242 0.959 50 5 ECBAHM Cc1nn(CC(=O)N2NC=C[C@@]2([O-])C(F)(F)F)c(C)c1[N+](=O)[O-] ZINC000006526240 436000141 /nfs/dbraw/zinc/00/01/41/436000141.db2.gz UALGIVRSOPCPDF-SNVBAGLBSA-N -1 3 335.242 0.877 50 5 ECBAHM O=C(CCn1cc([N+](=O)[O-])cn1)NCc1ccc(-c2nnn[n-]2)cc1 ZINC000071896253 436028516 /nfs/dbraw/zinc/02/85/16/436028516.db2.gz MEGNOZAQZRWTNA-UHFFFAOYSA-N -1 3 342.319 0.678 50 5 ECBAHM O=C(CCn1cc([N+](=O)[O-])cn1)NCc1ccc(-c2nn[n-]n2)cc1 ZINC000071896253 436028519 /nfs/dbraw/zinc/02/85/19/436028519.db2.gz MEGNOZAQZRWTNA-UHFFFAOYSA-N -1 3 342.319 0.678 50 5 ECBAHM O=C(CC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCOCC1 ZINC000005717632 210523038 /nfs/dbraw/zinc/52/30/38/210523038.db2.gz UXHLEVGHXZQLSX-UHFFFAOYSA-N -1 3 343.361 0.122 50 5 ECBAHM CCNC(=O)[C@H](C)[N-]S(=O)(=O)c1cc(C)c([N+](=O)[O-])cc1F ZINC000585115184 439632432 /nfs/dbraw/zinc/63/24/32/439632432.db2.gz PTSHAFJUCVSWCU-QMMMGPOBSA-N -1 3 333.341 0.845 50 5 ECBAHM Cc1nn(CCC(=O)N2NC=C[C@@]2([O-])C(F)(F)F)cc1[N+](=O)[O-] ZINC000006527446 435999020 /nfs/dbraw/zinc/99/90/20/435999020.db2.gz DNVUBIDIIGRTNQ-SNVBAGLBSA-N -1 3 335.242 0.959 50 5 ECBAHM COCCn1ccc([N-]c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])n1 ZINC000072296152 436043557 /nfs/dbraw/zinc/04/35/57/436043557.db2.gz WTDSXGQOIMYLCD-UHFFFAOYSA-N -1 3 341.349 0.829 50 5 ECBAHM Cc1nn(CC(=O)N2NC=C[C@]2([O-])C(F)(F)F)c(C)c1[N+](=O)[O-] ZINC000006526251 436000827 /nfs/dbraw/zinc/00/08/27/436000827.db2.gz UALGIVRSOPCPDF-JTQLQIEISA-N -1 3 335.242 0.877 50 5 ECBAHM O=C(Nc1ccc(N2CCOCC2)nc1)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000028959225 436193840 /nfs/dbraw/zinc/19/38/40/436193840.db2.gz VMJXZUKOPRVKLV-UHFFFAOYSA-N -1 3 345.315 0.767 50 5 ECBAHM CN1CCN([C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)[O-])CC1 ZINC000020362968 212122335 /nfs/dbraw/zinc/12/23/35/212122335.db2.gz GFJPXYQWBVIZMD-CYBMUJFWSA-N -1 3 336.348 0.624 50 5 ECBAHM C[C@@H](C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCOCC1 ZINC000024682104 436136712 /nfs/dbraw/zinc/13/67/12/436136712.db2.gz QEYKMPXNLSUULK-NSHDSACASA-N -1 3 329.378 0.594 50 5 ECBAHM O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)[N-]CCN1CCOCC1 ZINC000035623028 213044216 /nfs/dbraw/zinc/04/42/16/213044216.db2.gz DPKJWTYGEYJFCZ-UHFFFAOYSA-N -1 3 349.796 0.859 50 5 ECBAHM O=c1[n-]c(=O)c2ccc3c(=O)n(-c4ccncc4)c(=O)c4ccc1c2c43 ZINC000227116780 285195016 /nfs/dbraw/zinc/19/50/16/285195016.db2.gz RVGHRRJYGTYDKS-UHFFFAOYSA-N -1 3 343.298 0.976 50 5 ECBAHM O=c1[n-]c(=O)c2ccc3c(=O)n(-c4ccccn4)c(=O)c4ccc1c2c43 ZINC000227116764 285195095 /nfs/dbraw/zinc/19/50/95/285195095.db2.gz DPNLHYHVJCAQEB-UHFFFAOYSA-N -1 3 343.298 0.976 50 5 ECBAHM C[N-]S(=O)(=O)c1c([N+](=O)[O-])cccc1N1CCO[C@H](COC)C1 ZINC000408518685 438581680 /nfs/dbraw/zinc/58/16/80/438581680.db2.gz UTBCQLOBRCFBLA-JTQLQIEISA-N -1 3 345.377 0.355 50 5 ECBAHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]C[C@H]1CCS(=O)(=O)C1 ZINC000032771418 436243245 /nfs/dbraw/zinc/24/32/45/436243245.db2.gz NABFJXCCDKXJEY-SECBINFHSA-N -1 3 334.375 0.308 50 5 ECBAHM Cc1nn(CCC(=O)N2NC=C[C@]2([O-])C(F)(F)F)cc1[N+](=O)[O-] ZINC000006527450 436001224 /nfs/dbraw/zinc/00/12/24/436001224.db2.gz DNVUBIDIIGRTNQ-JTQLQIEISA-N -1 3 335.242 0.959 50 5 ECBAHM CC(C)(C(=O)N1NC=C[C@@]1([O-])C(F)(F)F)n1cc([N+](=O)[O-])cn1 ZINC000006262522 435996307 /nfs/dbraw/zinc/99/63/07/435996307.db2.gz RCMDBBWPFRNUIT-SNVBAGLBSA-N -1 3 335.242 0.995 50 5 ECBAHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]C[C@H](O)CN1CCCCC1 ZINC000158941434 225114556 /nfs/dbraw/zinc/11/45/56/225114556.db2.gz UONSJUJSKLRYHZ-LBPRGKRZSA-N -1 3 343.405 0.720 50 5 ECBAHM CS(=O)(=O)[N-]c1ccccc1NC(=O)Cn1cc([N+](=O)[O-])cn1 ZINC000024896624 436142538 /nfs/dbraw/zinc/14/25/38/436142538.db2.gz QOCIHKTXJXTSPW-UHFFFAOYSA-N -1 3 339.333 0.802 50 5 ECBAHM CN1CCN([C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)[O-])CC1 ZINC000020362966 212122813 /nfs/dbraw/zinc/12/28/13/212122813.db2.gz GFJPXYQWBVIZMD-ZDUSSCGKSA-N -1 3 336.348 0.624 50 5 ECBAHM Cc1cc([N+](=O)[O-])nn1CC(=O)N1NC(C)=C[C@@]1([O-])C(F)(F)F ZINC000001018979 435957436 /nfs/dbraw/zinc/95/74/36/435957436.db2.gz LFALIQDFOXKNGG-SNVBAGLBSA-N -1 3 335.242 0.959 50 5 ECBAHM C[C@H]1CN(c2cc([N-]S(C)(=O)=O)c([N+](=O)[O-])cc2F)CCN1 ZINC000039931713 436262319 /nfs/dbraw/zinc/26/23/19/436262319.db2.gz FEJIDSZFTSZFEK-QMMMGPOBSA-N -1 3 332.357 0.904 50 5 ECBAHM