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]1CN(C(=O)NCC[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@H]1C ZINC000297402462 214396904 /nfs/dbraw/zinc/39/69/04/214396904.db2.gz XEKOPIBYPKODOQ-QWRGUYRKSA-N -1 3 356.404 0.923 10 5 FCBEHM COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]Cc1cnc(N(C)C)n1C ZINC000265113680 210058991 /nfs/dbraw/zinc/05/89/91/210058991.db2.gz XWIXVWOXZKXKJL-UHFFFAOYSA-N -1 3 369.403 0.881 10 5 FCBEHM COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]CCN1CCSCC1 ZINC000264874493 210006355 /nfs/dbraw/zinc/00/63/55/210006355.db2.gz SKTVYGFPFKKFDH-UHFFFAOYSA-N -1 3 361.445 0.931 10 5 FCBEHM COC(=O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]Cc1cc(C)nn1C ZINC000284592196 213175017 /nfs/dbraw/zinc/17/50/17/213175017.db2.gz HYIYDCJXNWPBAH-UHFFFAOYSA-N -1 3 368.371 0.902 10 5 FCBEHM COC(=O)[C@@H](O)C(C)(C)[N-]S(=O)(=O)c1c(C)c(C)ccc1[N+](=O)[O-] ZINC000276990865 212314915 /nfs/dbraw/zinc/31/49/15/212314915.db2.gz DZKCJCFSMBYQPY-GFCCVEGCSA-N -1 3 360.388 0.802 10 5 FCBEHM COC(=O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]CC1(C)OCCCO1 ZINC000276903296 212304560 /nfs/dbraw/zinc/30/45/60/212304560.db2.gz JAIINDZWCJKCKL-UHFFFAOYSA-N -1 3 374.371 0.813 10 5 FCBEHM COCCN1CC[C@H]([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2OC)C1 ZINC000275645319 212065433 /nfs/dbraw/zinc/06/54/33/212065433.db2.gz KVWXIONARCNQNT-NSHDSACASA-N -1 3 359.404 0.602 10 5 FCBEHM CCOC1(C)CN(C(=O)C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000452695781 249328006 /nfs/dbraw/zinc/32/80/06/249328006.db2.gz GTCKHJGHBDYOHY-UHFFFAOYSA-N -1 3 357.388 0.511 10 5 FCBEHM CC[C@H]1[C@@H](CO)CCN1C(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000452950674 249336686 /nfs/dbraw/zinc/33/66/86/249336686.db2.gz YFFFSSGKHMDBRN-NEPJUHHUSA-N -1 3 371.415 0.493 10 5 FCBEHM Cc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)[N-]C[C@H]2CN3CCN2CC3)c1 ZINC000180188002 209091411 /nfs/dbraw/zinc/09/14/11/209091411.db2.gz JXWLAYJAOUPUPM-NSHDSACASA-N -1 3 374.850 0.835 10 5 FCBEHM Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCC[C@]2(C1)NC(=O)[N-]C2=O ZINC000278834281 488898872 /nfs/dbraw/zinc/89/88/72/488898872.db2.gz VCYKVHMOYKDTQT-CQSZACIVSA-N -1 3 368.371 0.266 10 5 FCBEHM COC(=O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]CC1(CCO)CC1 ZINC000325900525 488912628 /nfs/dbraw/zinc/91/26/28/488912628.db2.gz OWHOBXNRGMFAPF-UHFFFAOYSA-N -1 3 358.372 0.822 10 5 FCBEHM CCNC(=O)N1CC[C@@H]([N-]S(=O)(=O)c2c(C)cccc2[N+](=O)[O-])C1 ZINC000268480196 488422625 /nfs/dbraw/zinc/42/26/25/488422625.db2.gz JEGDVAPQLRXESM-LLVKDONJSA-N -1 3 356.404 0.985 10 5 FCBEHM COC(=O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-][C@H](C)Cn1cccn1 ZINC000273206434 488638096 /nfs/dbraw/zinc/63/80/96/488638096.db2.gz SYJJIYWRGBNCOX-SNVBAGLBSA-N -1 3 368.371 0.945 10 5 FCBEHM COC(=O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-][C@H](C)C[S@@](C)=O ZINC000273594794 488661150 /nfs/dbraw/zinc/66/11/50/488661150.db2.gz QTCXFBRFLFLHNA-CWMRNNLJSA-N -1 3 364.401 0.427 10 5 FCBEHM COc1c(F)cc(S(=O)(=O)[N-][C@H]2CCC(=O)N(C)C2)cc1[N+](=O)[O-] ZINC000275051294 488756856 /nfs/dbraw/zinc/75/68/56/488756856.db2.gz HNSGOFIUQHSJLY-QMMMGPOBSA-N -1 3 361.351 0.642 10 5 FCBEHM COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-][C@H]1CC(=O)N(C2CC2)C1 ZINC000267817802 488822486 /nfs/dbraw/zinc/82/24/86/488822486.db2.gz XDRIHPXIEWXVQW-VIFPVBQESA-N -1 3 355.372 0.645 10 5 FCBEHM O=C1[N-]C(=O)[C@]2(CCCN(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3)C2)N1 ZINC000366169256 489154216 /nfs/dbraw/zinc/15/42/16/489154216.db2.gz YXMORDIJOMVZQP-CQSZACIVSA-N -1 3 368.371 0.099 10 5 FCBEHM Cc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)[N-][C@H]2CC(=O)N(C)C2=O)c1 ZINC000283639066 489284643 /nfs/dbraw/zinc/28/46/43/489284643.db2.gz XGWZGEVLFHBZKR-ZETCQYMHSA-N -1 3 361.763 0.592 10 5 FCBEHM CC1(C)COC[C@H]1NC(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000456543208 489619418 /nfs/dbraw/zinc/61/94/18/489619418.db2.gz OCSZUVGBXCUPAV-GFCCVEGCSA-N -1 3 357.388 0.414 10 5 FCBEHM CC[C@H]1C[C@@H](NC(=O)C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])CCO1 ZINC000421992332 490124577 /nfs/dbraw/zinc/12/45/77/490124577.db2.gz QQPZFLBPPAGLPD-RYUDHWBXSA-N -1 3 371.415 0.947 10 5 FCBEHM COC(=O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-][C@@H]1COC[C@H]1OC ZINC000514669468 490779305 /nfs/dbraw/zinc/77/93/05/490779305.db2.gz COQRWBBPMSMZOL-GHMZBOCLSA-N -1 3 360.344 0.074 10 5 FCBEHM COC(=O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-][C@H]1CCCN(C)C1=O ZINC000578673863 491682157 /nfs/dbraw/zinc/68/21/57/491682157.db2.gz NXLUXSAHUNLUSA-NSHDSACASA-N -1 3 371.371 0.281 10 5 FCBEHM O=C(C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])N[C@H]1CO[C@@H](C2CC2)C1 ZINC000600520320 491866873 /nfs/dbraw/zinc/86/68/73/491866873.db2.gz FIMGOAHYFJDQOW-DGCLKSJQSA-N -1 3 369.399 0.557 10 5 FCBEHM COC(=O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-][C@@H](CO)CC1CC1 ZINC000612130840 491899613 /nfs/dbraw/zinc/89/96/13/491899613.db2.gz OYDYJHLKGDHQDP-SNVBAGLBSA-N -1 3 358.372 0.821 10 5 FCBEHM CC(C)(C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cn1)[C@]1(O)CCCOC1 ZINC000595364852 491924464 /nfs/dbraw/zinc/92/44/64/491924464.db2.gz AUMWMUCHHWFJHQ-AWEZNQCLSA-N -1 3 359.404 0.836 10 5 FCBEHM Cn1[n-]c([C@H]2CCCN2c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])nc1=N ZINC000596252185 491981022 /nfs/dbraw/zinc/98/10/22/491981022.db2.gz HDAZESGQBZAVTL-LLVKDONJSA-N -1 3 366.403 0.881 10 5 FCBEHM NS(=O)(=O)c1cc2c(s1)CCN(c1cc[n-]c(=O)c1[N+](=O)[O-])C2 ZINC000596549179 491990212 /nfs/dbraw/zinc/99/02/12/491990212.db2.gz CPOJPHUVMPPRDA-UHFFFAOYSA-N -1 3 356.385 0.967 10 5 FCBEHM CO[C@H](C(=O)NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])C1CCC1 ZINC000597262852 492025532 /nfs/dbraw/zinc/02/55/32/492025532.db2.gz UXKJTKJQVZODFQ-AWEZNQCLSA-N -1 3 371.415 0.804 10 5 FCBEHM CO[C@@H](C(=O)NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])C1CCC1 ZINC000597262853 492025719 /nfs/dbraw/zinc/02/57/19/492025719.db2.gz UXKJTKJQVZODFQ-CQSZACIVSA-N -1 3 371.415 0.804 10 5 FCBEHM C[C@@H]1CN(C(=O)C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])C[C@@H](C)C1O ZINC000598185277 492087986 /nfs/dbraw/zinc/08/79/86/492087986.db2.gz IFHFEUUVMSZRBB-GHMZBOCLSA-N -1 3 371.415 0.348 10 5 FCBEHM Cn1cc([N+](=O)[O-])c(S(=O)(=O)[N-]C[C@H]2CCCN(CC3CC3)C2)n1 ZINC000599361098 492164345 /nfs/dbraw/zinc/16/43/45/492164345.db2.gz LGKZRMOHOMMFAF-GFCCVEGCSA-N -1 3 357.436 0.729 10 5 FCBEHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]C[C@@H]2CCCN2CC(F)F)nc1 ZINC000599398506 492168185 /nfs/dbraw/zinc/16/81/85/492168185.db2.gz YCRHDTJNCCDICS-VIFPVBQESA-N -1 3 350.347 0.998 10 5 FCBEHM COC(=O)[C@@H](C[C@H]1CCCOC1)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cn1 ZINC000599457987 492175989 /nfs/dbraw/zinc/17/59/89/492175989.db2.gz XOWIOWCOYFOEQS-ZYHUDNBSSA-N -1 3 373.387 0.626 10 5 FCBEHM CN(Cc1cnccn1)C(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000537228536 546521048 /nfs/dbraw/zinc/52/10/48/546521048.db2.gz COKDEHSCAJKTLC-UHFFFAOYSA-N -1 3 365.371 0.322 10 5 FCBEHM CC(C)CN1CCO[C@@H](C[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cn2)C1 ZINC000593531053 546970483 /nfs/dbraw/zinc/97/04/83/546970483.db2.gz MCOHEAHSYLQOFT-ZDUSSCGKSA-N -1 3 358.420 0.625 10 5 FCBEHM CCN1CCN(C[C@H](C)C[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cn2)CC1 ZINC000593551635 546974077 /nfs/dbraw/zinc/97/40/77/546974077.db2.gz BXUHGIFWWQULKK-CYBMUJFWSA-N -1 3 371.463 0.542 10 5 FCBEHM CS(=O)(=O)[C@H]1CCC[C@@H]([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cn2)C1 ZINC000593559404 546975303 /nfs/dbraw/zinc/97/53/03/546975303.db2.gz ZZBXFXZASRDIBH-KOLCDFICSA-N -1 3 363.417 0.624 10 5 FCBEHM COCCO[C@@H]1COCC[C@@H]1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cn1 ZINC000593578136 546979113 /nfs/dbraw/zinc/97/91/13/546979113.db2.gz DJOHNWUMKBDMRN-NWDGAFQWSA-N -1 3 361.376 0.089 10 5 FCBEHM CC(C)(C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cn1)C1(O)CCOCC1 ZINC000593610303 546983445 /nfs/dbraw/zinc/98/34/45/546983445.db2.gz XTBMTSKVTGZGPV-UHFFFAOYSA-N -1 3 359.404 0.836 10 5 FCBEHM COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]CC[C@@]1(O)CCCOC1 ZINC000593662981 546988234 /nfs/dbraw/zinc/98/82/34/546988234.db2.gz KRGBQMXDXXVASR-AWEZNQCLSA-N -1 3 360.388 0.813 10 5 FCBEHM C[NH+](C)[C@H]1C[C@@H](C[N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2[N+](=O)[O-])C1 ZINC000593942943 546995013 /nfs/dbraw/zinc/99/50/13/546995013.db2.gz HOPNQSMAOBZEKB-JGZJWPJOSA-N -1 3 357.388 0.912 10 5 FCBEHM CN1CCN(CCCC[N-]S(=O)(=O)c2ncccc2[N+](=O)[O-])CC1 ZINC000594748593 547004742 /nfs/dbraw/zinc/00/47/42/547004742.db2.gz NEFHAJBQNOBZLJ-UHFFFAOYSA-N -1 3 357.436 0.296 10 5 FCBEHM C[C@@H]1CN(CCC[N-]S(=O)(=O)c2ncccc2[N+](=O)[O-])CCCO1 ZINC000594769764 547007802 /nfs/dbraw/zinc/00/78/02/547007802.db2.gz KMRNJKWBIRYZRG-GFCCVEGCSA-N -1 3 358.420 0.769 10 5 FCBEHM COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C[C@H](OC)[C@@H]1CCOC1 ZINC000594792221 547011770 /nfs/dbraw/zinc/01/17/70/547011770.db2.gz XDQBYTZYHJHJHO-MFKMUULPSA-N -1 3 360.388 0.933 10 5 FCBEHM COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]CCN1C[C@H](C)OC[C@@H]1C ZINC000594816073 547013119 /nfs/dbraw/zinc/01/31/19/547013119.db2.gz DPAPPTOAXMGEEL-RYUDHWBXSA-N -1 3 373.431 0.991 10 5 FCBEHM Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-]C[C@@]1(OCCO)CCOC1 ZINC000594815690 547013494 /nfs/dbraw/zinc/01/34/94/547013494.db2.gz AUDPEYUPVFJJQT-AWEZNQCLSA-N -1 3 360.388 0.350 10 5 FCBEHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]C[C@@H]2CN3CCN2CCC3)c(Cl)c1 ZINC000917044708 667045783 /nfs/dbraw/zinc/04/57/83/667045783.db2.gz KWZFVLOLGAVUMG-GFCCVEGCSA-N -1 3 374.850 0.916 10 5 FCBEHM COC[C@@H](CO)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br ZINC000795283020 669023145 /nfs/dbraw/zinc/02/31/45/669023145.db2.gz WTVNRAJNCOITJX-SSDOTTSWSA-N -1 3 369.193 0.643 10 5 FCBEHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]C2CCN(c3ncccn3)CC2)nc1 ZINC000845821374 671041204 /nfs/dbraw/zinc/04/12/04/671041204.db2.gz UYXAJPTYFJUMPI-UHFFFAOYSA-N -1 3 364.387 0.727 10 5 FCBEHM Cn1cc([N+](=O)[O-])c(S(=O)(=O)[N-]C[C@H]2NCCc3ccccc32)n1 ZINC000858612187 671768877 /nfs/dbraw/zinc/76/88/77/671768877.db2.gz YXLLEZHCHRXGIK-GFCCVEGCSA-N -1 3 351.388 0.494 10 5 FCBEHM CNc1nccc(C(=O)N2CCN(c3nc(C)cc(=O)[n-]3)CC2)c1[N+](=O)[O-] ZINC001644864924 1290990023 /nfs/dbraw/zinc/99/00/23/1290990023.db2.gz APLVSZLNGFJKPZ-UHFFFAOYSA-N -1 3 373.373 0.798 10 5 FCBEHM O=[N+]([O-])c1ccccc1CS(=O)(=O)[N-]C[C@H]1CN(C2CC2)CCO1 ZINC000184514345 209163184 /nfs/dbraw/zinc/16/31/84/209163184.db2.gz FMKQJITWDFZVKY-AWEZNQCLSA-N -1 3 355.416 0.877 10 5 FCBEHM COC[C@@](C)(CC(=O)OC)[N-]S(=O)(=O)Cc1cccc([N+](=O)[O-])c1 ZINC000443791766 248340329 /nfs/dbraw/zinc/34/03/29/248340329.db2.gz QGCCQWAGDVCDPK-CQSZACIVSA-N -1 3 360.388 0.982 10 5 FCBEHM Cc1cc(Cl)cc([N+](=O)[O-])c1C(=O)N1CCN2C(=O)[N-]C(=O)[C@H]2C1 ZINC000446236415 248386113 /nfs/dbraw/zinc/38/61/13/248386113.db2.gz GBERDYFYKJZVNH-SNVBAGLBSA-N -1 3 352.734 0.933 10 5 FCBEHM Cc1cc([N+](=O)[O-])ccc1NC(=O)CN1CCC[C@]2(C1)NC(=O)[N-]C2=O ZINC000279150290 488920425 /nfs/dbraw/zinc/92/04/25/488920425.db2.gz YPZFWKKZMKNQEC-MRXNPFEDSA-N -1 3 361.358 0.516 10 5 FCBEHM COC(=O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]CCc1ccn(C)n1 ZINC000327770043 488920715 /nfs/dbraw/zinc/92/07/15/488920715.db2.gz VOBNXEYBOWERQA-UHFFFAOYSA-N -1 3 368.371 0.636 10 5 FCBEHM 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