smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@@H+]1CCO[C@H](CNc2ncc(C(=O)[O-])cc2[N+](=O)[O-])C1 ZINC000162453239 350743686 /nfs/dbraw/zinc/74/36/86/350743686.db2.gz OGQXKISVEMSEPF-SECBINFHSA-N 0 2 296.283 0.431 10 5 CCBELN C[N@H+]1CCO[C@H](CNc2ncc(C(=O)[O-])cc2[N+](=O)[O-])C1 ZINC000162453239 350743688 /nfs/dbraw/zinc/74/36/88/350743688.db2.gz OGQXKISVEMSEPF-SECBINFHSA-N 0 2 296.283 0.431 10 5 CCBELN C[N@@H+]1CCO[C@H](CNc2nc(C(=O)[O-])ccc2[N+](=O)[O-])C1 ZINC000166802473 350801716 /nfs/dbraw/zinc/80/17/16/350801716.db2.gz YTJZDEQALRRQNA-MRVPVSSYSA-N 0 2 296.283 0.431 10 5 CCBELN C[N@H+]1CCO[C@H](CNc2nc(C(=O)[O-])ccc2[N+](=O)[O-])C1 ZINC000166802473 350801718 /nfs/dbraw/zinc/80/17/18/350801718.db2.gz YTJZDEQALRRQNA-MRVPVSSYSA-N 0 2 296.283 0.431 10 5 CCBELN CC[C@H](NC(=O)c1cc(O)ccc1[N+](=O)[O-])C(N)=O ZINC000355260130 356620967 /nfs/dbraw/zinc/62/09/67/356620967.db2.gz AJMUFPROXPBHPD-QMMMGPOBSA-N 0 2 267.241 0.294 10 5 CCBELN C[NH+]1CCN(N=c2nc[n-]c(Cl)c2[N+](=O)[O-])CC1 ZINC000040571259 174338276 /nfs/dbraw/zinc/33/82/76/174338276.db2.gz DSPLQCIWLZWPTP-UHFFFAOYSA-N 0 2 272.696 0.613 10 5 CCBELN C[N@@H+]1CCO[C@H](CNC(=O)c2ccc([N+](=O)[O-])c([O-])c2)C1 ZINC000171289220 350899601 /nfs/dbraw/zinc/89/96/01/350899601.db2.gz UBWHNJKKCTXOEK-SNVBAGLBSA-N 0 2 295.295 0.361 10 5 CCBELN C[N@H+]1CCO[C@H](CNC(=O)c2ccc([N+](=O)[O-])c([O-])c2)C1 ZINC000171289220 350899605 /nfs/dbraw/zinc/89/96/05/350899605.db2.gz UBWHNJKKCTXOEK-SNVBAGLBSA-N 0 2 295.295 0.361 10 5 CCBELN O=c1[nH]nc(CNc2cc(CO)ccc2[N+](=O)[O-])[nH]1 ZINC000302029931 201308384 /nfs/dbraw/zinc/30/83/84/201308384.db2.gz JNVHSHWBWSIVMD-UHFFFAOYSA-N 0 2 265.229 0.111 10 5 CCBELN C[N@@H+]1CCO[C@@H](CNC(=O)c2ccc([N+](=O)[O-])c([O-])c2)C1 ZINC000171289225 350899348 /nfs/dbraw/zinc/89/93/48/350899348.db2.gz UBWHNJKKCTXOEK-JTQLQIEISA-N 0 2 295.295 0.361 10 5 CCBELN C[N@H+]1CCO[C@@H](CNC(=O)c2ccc([N+](=O)[O-])c([O-])c2)C1 ZINC000171289225 350899350 /nfs/dbraw/zinc/89/93/50/350899350.db2.gz UBWHNJKKCTXOEK-JTQLQIEISA-N 0 2 295.295 0.361 10 5 CCBELN O=C(N[C@@H]1CCCNC1=O)c1cc(O)ccc1[N+](=O)[O-] ZINC000236562278 389168732 /nfs/dbraw/zinc/16/87/32/389168732.db2.gz YNNRHTKKVAGSEJ-SECBINFHSA-N 0 2 279.252 0.309 10 5 CCBELN Cc1ccc(C[N@@H+]2C[C@H](O)C[C@H]2C(=O)[O-])cc1[N+](=O)[O-] ZINC000714015872 977659035 /nfs/dbraw/zinc/65/90/35/977659035.db2.gz STXMTZDLLRPRKS-PWSUYJOCSA-N 0 2 280.280 0.923 10 5 CCBELN Cc1ccc(C[N@H+]2C[C@H](O)C[C@H]2C(=O)[O-])cc1[N+](=O)[O-] ZINC000714015872 977659039 /nfs/dbraw/zinc/65/90/39/977659039.db2.gz STXMTZDLLRPRKS-PWSUYJOCSA-N 0 2 280.280 0.923 10 5 CCBELN Cn1c(NS(=O)(=O)c2ccc(N)cc2)ncc1[N+](=O)[O-] ZINC000005116574 170067585 /nfs/dbraw/zinc/06/75/85/170067585.db2.gz MYSJARFGGYIOBG-UHFFFAOYSA-N 0 2 297.296 0.711 10 5 CCBELN O=C1N[C@@H](c2ccc([N+](=O)[O-])c(O)c2)N2CCOC[C@H]12 ZINC000093885102 304681616 /nfs/dbraw/zinc/68/16/16/304681616.db2.gz FMWKTOPRJLJPQF-MWLCHTKSSA-N 0 2 279.252 0.130 10 5 CCBELN C[C@@H]1C(=O)NCCCN1C(=O)c1ccc([N+](=O)[O-])cc1O ZINC000188087898 351572592 /nfs/dbraw/zinc/57/25/92/351572592.db2.gz OCWBQVHIPOVJBP-MRVPVSSYSA-N 0 2 293.279 0.651 10 5 CCBELN CC[C@@H](NC(=O)c1cc(O)ccc1[N+](=O)[O-])C(N)=O ZINC000355260128 356621128 /nfs/dbraw/zinc/62/11/28/356621128.db2.gz AJMUFPROXPBHPD-MRVPVSSYSA-N 0 2 267.241 0.294 10 5 CCBELN O=C(Nc1cc([N+](=O)[O-])ccc1O)[C@H]1CNC(=O)C1 ZINC000089541132 349392733 /nfs/dbraw/zinc/39/27/33/349392733.db2.gz YWJMANXTYYBUPP-ZCFIWIBFSA-N 0 2 265.225 0.375 10 5 CCBELN C[C@@H]1C(=O)NCCCN1C(=O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000188084328 351572947 /nfs/dbraw/zinc/57/29/47/351572947.db2.gz CAAYANCLENLFQV-MRVPVSSYSA-N 0 2 293.279 0.651 10 5 CCBELN C[N@@H+]1CCO[C@@H](CNC(=O)c2cccc([N+](=O)[O-])c2[O-])C1 ZINC000128408185 187367801 /nfs/dbraw/zinc/36/78/01/187367801.db2.gz CYKJGIKUGDTSPV-VIFPVBQESA-N 0 2 295.295 0.361 10 5 CCBELN C[N@H+]1CCO[C@@H](CNC(=O)c2cccc([N+](=O)[O-])c2[O-])C1 ZINC000128408185 187367803 /nfs/dbraw/zinc/36/78/03/187367803.db2.gz CYKJGIKUGDTSPV-VIFPVBQESA-N 0 2 295.295 0.361 10 5 CCBELN C[N@H+](CC(=O)[O-])CC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000035305270 172119830 /nfs/dbraw/zinc/11/98/30/172119830.db2.gz NSDPYHVNRRCDJP-UHFFFAOYSA-N 0 2 267.241 0.550 10 5 CCBELN C[N@@H+](CC(=O)[O-])CC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000035305270 172119831 /nfs/dbraw/zinc/11/98/31/172119831.db2.gz NSDPYHVNRRCDJP-UHFFFAOYSA-N 0 2 267.241 0.550 10 5 CCBELN CNC(=O)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1O)C(C)C ZINC000185273893 388797229 /nfs/dbraw/zinc/79/72/29/388797229.db2.gz KKWUGENGXHSIOE-LLVKDONJSA-N 0 2 295.295 0.801 10 5 CCBELN O=C(c1cc(O)ccc1[N+](=O)[O-])N1CCO[C@@H](CO)C1 ZINC000217316018 351946171 /nfs/dbraw/zinc/94/61/71/351946171.db2.gz APFMRJSENCZWGA-SECBINFHSA-N 0 2 282.252 0.134 10 5 CCBELN NNc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1cn[nH]c1 ZINC000035764315 172405173 /nfs/dbraw/zinc/40/51/73/172405173.db2.gz HVGYWNRZCJXKIM-UHFFFAOYSA-N 0 2 298.284 0.404 10 5 CCBELN O=C(N[C@@H]1CCOC[C@H]1O)c1cc(O)ccc1[N+](=O)[O-] ZINC000600593710 362019329 /nfs/dbraw/zinc/01/93/29/362019329.db2.gz VOKDRGPIHLAZMF-MWLCHTKSSA-N 0 2 282.252 0.180 10 5 CCBELN C[N@@H+]1CCO[C@@H](CNc2ncc(C(=O)[O-])cc2[N+](=O)[O-])C1 ZINC000162453383 350743635 /nfs/dbraw/zinc/74/36/35/350743635.db2.gz OGQXKISVEMSEPF-VIFPVBQESA-N 0 2 296.283 0.431 10 5 CCBELN C[N@H+]1CCO[C@@H](CNc2ncc(C(=O)[O-])cc2[N+](=O)[O-])C1 ZINC000162453383 350743637 /nfs/dbraw/zinc/74/36/37/350743637.db2.gz OGQXKISVEMSEPF-VIFPVBQESA-N 0 2 296.283 0.431 10 5 CCBELN CN1CCCN(C(=O)c2cc([N+](=O)[O-])ccc2O)CC1=O ZINC000190365056 289933915 /nfs/dbraw/zinc/93/39/15/289933915.db2.gz FNIUHJXZDJCZRD-UHFFFAOYSA-N 0 2 293.279 0.605 10 5 CCBELN O=C1N[C@H](c2ccc(O)c([N+](=O)[O-])c2)N2CCOC[C@H]12 ZINC000093884307 349556110 /nfs/dbraw/zinc/55/61/10/349556110.db2.gz QRPWEZCAIMOUOM-KOLCDFICSA-N 0 2 279.252 0.130 10 5 CCBELN CCC(=O)Nc1ccc2nc3c(=O)[nH]c(=O)nc-3[nH]c2c1 ZINC000009668616 170383862 /nfs/dbraw/zinc/38/38/62/170383862.db2.gz IPOJJFMBWJFJHO-UHFFFAOYSA-N 0 2 285.263 0.920 10 5 CCBELN O=C([O-])c1cnc(N2CCn3cc[nH+]c3C2)c([N+](=O)[O-])c1 ZINC000162420329 290739805 /nfs/dbraw/zinc/73/98/05/290739805.db2.gz WUQUWBFCQIHCJW-UHFFFAOYSA-N 0 2 289.251 0.905 10 5 CCBELN C[N@@H+]1CCO[C@@H](CNC(=O)c2ccc([O-])c([N+](=O)[O-])c2)C1 ZINC000164429418 350779289 /nfs/dbraw/zinc/77/92/89/350779289.db2.gz CXWBJQPFTOEUPG-JTQLQIEISA-N 0 2 295.295 0.361 10 5 CCBELN C[N@H+]1CCO[C@@H](CNC(=O)c2ccc([O-])c([N+](=O)[O-])c2)C1 ZINC000164429418 350779293 /nfs/dbraw/zinc/77/92/93/350779293.db2.gz CXWBJQPFTOEUPG-JTQLQIEISA-N 0 2 295.295 0.361 10 5 CCBELN C[N@@H+]1CCO[C@H](CNC(=O)c2cc([N+](=O)[O-])ccc2[O-])C1 ZINC000179463329 189195511 /nfs/dbraw/zinc/19/55/11/189195511.db2.gz LGDAFDJFIUNYAY-SNVBAGLBSA-N 0 2 295.295 0.361 10 5 CCBELN C[N@H+]1CCO[C@H](CNC(=O)c2cc([N+](=O)[O-])ccc2[O-])C1 ZINC000179463329 189195512 /nfs/dbraw/zinc/19/55/12/189195512.db2.gz LGDAFDJFIUNYAY-SNVBAGLBSA-N 0 2 295.295 0.361 10 5 CCBELN O=C(N[C@@H]1CCCNC1=O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000069333455 303844714 /nfs/dbraw/zinc/84/47/14/303844714.db2.gz UEAVZUXCKZJZIO-MRVPVSSYSA-N 0 2 279.252 0.309 10 5 CCBELN O=C(Nc1cc([N+](=O)[O-])ccc1O)C1=NCCCN1 ZINC000256029734 352546362 /nfs/dbraw/zinc/54/63/62/352546362.db2.gz DIZIIJSVAGVESK-UHFFFAOYSA-N 0 2 264.241 0.631 10 5 CCBELN O=C([O-])[C@@H](Cc1c[nH+]c[nH]1)NC(=O)c1cc([N+](=O)[O-])c[nH]1 ZINC000022159202 171363443 /nfs/dbraw/zinc/36/34/43/171363443.db2.gz AZHWRWWIRCBFNC-SECBINFHSA-N 0 2 293.239 0.072 10 5 CCBELN O=C([O-])[C@@H](Cc1c[nH]c[nH+]1)NC(=O)c1cc([N+](=O)[O-])c[nH]1 ZINC000022159202 171363444 /nfs/dbraw/zinc/36/34/44/171363444.db2.gz AZHWRWWIRCBFNC-SECBINFHSA-N 0 2 293.239 0.072 10 5 CCBELN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NC(=O)c1cc([N+](=O)[O-])c[nH]1 ZINC000022159205 171363529 /nfs/dbraw/zinc/36/35/29/171363529.db2.gz AZHWRWWIRCBFNC-VIFPVBQESA-N 0 2 293.239 0.072 10 5 CCBELN O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NC(=O)c1cc([N+](=O)[O-])c[nH]1 ZINC000022159205 171363530 /nfs/dbraw/zinc/36/35/30/171363530.db2.gz AZHWRWWIRCBFNC-VIFPVBQESA-N 0 2 293.239 0.072 10 5 CCBELN CN1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2O)CC1=O ZINC000190386155 289934690 /nfs/dbraw/zinc/93/46/90/289934690.db2.gz YMUNLSNIBGORBF-UHFFFAOYSA-N 0 2 293.279 0.605 10 5 CCBELN O=C1N[C@H](c2ccc([N+](=O)[O-])c(O)c2)N2CCOC[C@@H]12 ZINC000093885105 304686147 /nfs/dbraw/zinc/68/61/47/304686147.db2.gz FMWKTOPRJLJPQF-ONGXEEELSA-N 0 2 279.252 0.130 10 5 CCBELN O=C(Nc1cc([N+](=O)[O-])ccc1O)[C@@H]1CNC(=O)C1 ZINC000089541134 349392945 /nfs/dbraw/zinc/39/29/45/349392945.db2.gz YWJMANXTYYBUPP-LURJTMIESA-N 0 2 265.225 0.375 10 5 CCBELN O=C(c1cc(O)ccc1[N+](=O)[O-])N1CC(O)(C2CC2)C1 ZINC000376049623 357428225 /nfs/dbraw/zinc/42/82/25/357428225.db2.gz DYHVGDIYQRZOML-UHFFFAOYSA-N 0 2 278.264 0.897 10 5 CCBELN Cc1noc(CCNC(=O)c2ccc([N+](=O)[O-])c(O)c2)n1 ZINC000101663560 349667353 /nfs/dbraw/zinc/66/73/53/349667353.db2.gz JFDZOPWYCZRELI-UHFFFAOYSA-N 0 2 292.251 0.964 10 5 CCBELN O=C(NC[C@@H]1[C@H]2COC[C@H]21)c1ccc([N+](=O)[O-])c(O)c1 ZINC000376392452 357463067 /nfs/dbraw/zinc/46/30/67/357463067.db2.gz UMRHDVDSPBZUAI-OWUUHHOZSA-N 0 2 278.264 0.923 10 5 CCBELN Cc1ccc(C[N@@H+]2C[C@@H](O)C[C@H]2C(=O)[O-])cc1[N+](=O)[O-] ZINC000714015871 977658991 /nfs/dbraw/zinc/65/89/91/977658991.db2.gz STXMTZDLLRPRKS-JQWIXIFHSA-N 0 2 280.280 0.923 10 5 CCBELN Cc1ccc(C[N@H+]2C[C@@H](O)C[C@H]2C(=O)[O-])cc1[N+](=O)[O-] ZINC000714015871 977658996 /nfs/dbraw/zinc/65/89/96/977658996.db2.gz STXMTZDLLRPRKS-JQWIXIFHSA-N 0 2 280.280 0.923 10 5 CCBELN C[N@@H+]1CCO[C@@H](CNC(=O)c2cc([N+](=O)[O-])ccc2[O-])C1 ZINC000179463378 189195554 /nfs/dbraw/zinc/19/55/54/189195554.db2.gz LGDAFDJFIUNYAY-JTQLQIEISA-N 0 2 295.295 0.361 10 5 CCBELN C[N@H+]1CCO[C@@H](CNC(=O)c2cc([N+](=O)[O-])ccc2[O-])C1 ZINC000179463378 189195555 /nfs/dbraw/zinc/19/55/55/189195555.db2.gz LGDAFDJFIUNYAY-JTQLQIEISA-N 0 2 295.295 0.361 10 5 CCBELN CNC(=O)[C@H](NC(=O)c1ccc([N+](=O)[O-])c(O)c1)C(C)C ZINC000179125977 389639729 /nfs/dbraw/zinc/63/97/29/389639729.db2.gz ZPHBJSKTZCWHRH-LLVKDONJSA-N 0 2 295.295 0.801 10 5 CCBELN CCOc1ccc2nc3c(=O)[nH]c(=O)nc-3[nH]c2c1 ZINC000000133571 347940011 /nfs/dbraw/zinc/94/00/11/347940011.db2.gz IMUNTAPCKHCGOP-UHFFFAOYSA-N 0 2 258.237 0.971 10 5 CCBELN CS(=O)(=O)Nc1nc2cc([N+](=O)[O-])ccc2s1 ZINC000020980692 171283038 /nfs/dbraw/zinc/28/30/38/171283038.db2.gz GGHDHHHHNMQEHJ-UHFFFAOYSA-N 0 2 273.295 0.998 10 5 CCBELN O=C1N[C@@H](c2ccc([N+](=O)[O-])c(O)c2)N2CCOC[C@@H]12 ZINC000093885104 349556993 /nfs/dbraw/zinc/55/69/93/349556993.db2.gz FMWKTOPRJLJPQF-GXSJLCMTSA-N 0 2 279.252 0.130 10 5 CCBELN CN1CCCN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)CC1=O ZINC000190367760 388989458 /nfs/dbraw/zinc/98/94/58/388989458.db2.gz UMDZYSOOULSDNB-UHFFFAOYSA-N 0 2 293.279 0.605 10 5 CCBELN O=C(Nc1cc([N+](=O)[O-])ccc1[O-])[C@H]1COCC[NH2+]1 ZINC000236583150 352198610 /nfs/dbraw/zinc/19/86/10/352198610.db2.gz 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