smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccccc1C[C@@H](NC(C)=O)C(=O)NC1CCN(c2ncccc2[N+](=O)[O-])CC1 ZINC000013565685 132350191 /nfs/dbraw/zinc/35/01/91/132350191.db2.gz AYSJAIRCRLDEOH-GOSISDBHSA-N 0 0 441.488 1.831 40 5 IDBBRN CC(=O)N[C@@H]1[C@@H](O)[C@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@@H]1Oc1ccc([N+](=O)[O-])cc1 ZINC000034330862 519691242 /nfs/dbraw/zinc/69/12/42/519691242.db2.gz VEGMOSQBSHTMJS-SQDPYLFBSA-N 0 0 430.413 1.678 40 5 in-vitro IDBBRN CC1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2cccc([N+](=O)[O-])c2)CC(=O)N3)CC1 ZINC000022610191 521047851 /nfs/dbraw/zinc/04/78/51/521047851.db2.gz ZOPRPJLGNQGSKI-CQSZACIVSA-N 0 0 426.433 1.979 40 5 IDBBRN CC(=O)N[C@@H](Cc1ccccc1F)C(=O)NC1CCN(c2ncccc2[N+](=O)[O-])CC1 ZINC000013150529 534567234 /nfs/dbraw/zinc/56/72/34/534567234.db2.gz LIDPIDUGXAFOHO-SFHVURJKSA-N 0 0 429.452 1.961 40 5 IDBBRN Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000408667703 556056125 /nfs/dbraw/zinc/05/61/25/556056125.db2.gz JQHJVBSFKRXQRU-OAHLLOKOSA-N 0 0 440.412 1.578 40 5 IDBBRN O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1ccc(F)cc1 ZINC000408657864 556613924 /nfs/dbraw/zinc/61/39/24/556613924.db2.gz PNQHVKHSLPZEGZ-CYBMUJFWSA-N 0 0 444.375 1.409 40 5 IDBBRN CCOC(=O)c1c(C)n[nH]c1-n1ccc2nc3ccn(CCCOC)c(=O)c3cc2c1=O ZINC000040399105 556641423 /nfs/dbraw/zinc/64/14/23/556641423.db2.gz WYWKQQBESRFYLY-UHFFFAOYSA-N 0 0 437.456 1.945 40 5 IDBBRN Cc1ccc(S(=O)(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)cc1[N+](=O)[O-] ZINC000013676011 556709830 /nfs/dbraw/zinc/70/98/30/556709830.db2.gz NBXWJJAPYRHILQ-UHFFFAOYSA-N 0 0 425.488 1.905 40 5 IDBBRN O=CN1CCN(C(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)CC1 ZINC000013669865 556709864 /nfs/dbraw/zinc/70/98/64/556709864.db2.gz KCNRZRAJGRDTMH-UHFFFAOYSA-N 0 0 432.458 1.091 40 5 IDBBRN COc1cc(OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1[N+](=O)[O-] ZINC000219824281 556918238 /nfs/dbraw/zinc/91/82/38/556918238.db2.gz ZAODKQPWWSCJQN-UHFFFAOYSA-N 0 0 435.458 1.515 40 5 IDBBRN COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000408667055 557426410 /nfs/dbraw/zinc/42/64/10/557426410.db2.gz IYEPUJVJKRFJHV-AWEZNQCLSA-N 0 0 441.396 1.916 40 5 IDBBRN Cn1c(=O)nc2n(-c3ccc(N4CCOCC4)cc3)c3ccc([N+](=O)[O-])cc3cc-2c1=O ZINC000059497875 557826316 /nfs/dbraw/zinc/82/63/16/557826316.db2.gz KMYPTMXBYNHYQH-UHFFFAOYSA-N 0 0 433.424 1.934 40 5 IDBBRN O=C([N-][C@H]1CS(=O)(=O)C[C@@H]1[NH2+]Cc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl ZINC000575421844 568863632 /nfs/dbraw/zinc/86/36/32/568863632.db2.gz RZCKIAWLJOQXFS-QWRGUYRKSA-N 0 0 430.697 1.336 40 5 IDBBRN CCCOc1ccc([N+](=O)[O-])cc1[C@H]1N=c2ccccc2=C2C(=O)N=C(SC)NN21 ZINC000588225043 569145589 /nfs/dbraw/zinc/14/55/89/569145589.db2.gz JESWLLRJJRDUJF-SFHVURJKSA-N 0 0 425.470 1.890 40 5 IDBBRN O=C(COC(=O)CN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000009284596 569294947 /nfs/dbraw/zinc/29/49/47/569294947.db2.gz HLUGKLIZWXVQBS-LDLLTSAYSA-N 0 0 433.804 1.537 40 5 IDBBRN O=C(COC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000009284597 569294969 /nfs/dbraw/zinc/29/49/69/569294969.db2.gz HLUGKLIZWXVQBS-HPQBHAKGSA-N 0 0 433.804 1.537 40 5 IDBBRN CS(=O)(=O)N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)c1cccc([N+](=O)[O-])c1 ZINC000218305702 569456995 /nfs/dbraw/zinc/45/69/95/569456995.db2.gz KFTTTWBSLOGFQS-UHFFFAOYSA-N 0 0 436.465 1.849 40 5 IDBBRN COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCN(C)c1ccccc1)S(C)(=O)=O ZINC000022367192 525462943 /nfs/dbraw/zinc/46/29/43/525462943.db2.gz MTNYPIKXWNFRIO-UHFFFAOYSA-N 0 0 436.490 1.622 40 5 IDBBRN COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc([N+](=O)[O-])c3)CC2=O)cc1 ZINC000408653608 556613199 /nfs/dbraw/zinc/61/31/99/556613199.db2.gz IXPXMEKFINPEPU-CQSZACIVSA-N 0 0 441.396 1.916 40 5 IDBBRN O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1ccccc1 ZINC000408654616 556613480 /nfs/dbraw/zinc/61/34/80/556613480.db2.gz KNZBOKQKWJCNAY-AWEZNQCLSA-N 0 0 426.385 1.270 40 5 IDBBRN COCc1n[nH]c(-n2ccc3nc4ccn(-c5cccc(OC)c5)c(=O)c4cc3c2=O)n1 ZINC000040398972 556641171 /nfs/dbraw/zinc/64/11/71/556641171.db2.gz ZSEMNXCIXGPFTE-UHFFFAOYSA-N 0 0 430.424 1.963 40 5 IDBBRN COC(=O)C1CCN(C(=O)[C@@H](C)N(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)CC1 ZINC000220394384 557135926 /nfs/dbraw/zinc/13/59/26/557135926.db2.gz ZLVDPVROTCZCDK-CYBMUJFWSA-N 0 0 427.479 1.469 40 5 IDBBRN CC1(C)OC[C@H]([C@@H]2OC(C)(C)O[C@H]2[C@@H](CO)Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])O1 ZINC000004823339 557241149 /nfs/dbraw/zinc/24/11/49/557241149.db2.gz HXULFQLONCJNEW-OJLVUWQFSA-N 0 0 427.410 1.947 40 5 IDBBRN CCCCN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3C[C@@H](C)O[C@H](C)[C@@H]32)C1=O ZINC000102773669 557381751 /nfs/dbraw/zinc/38/17/51/557381751.db2.gz FDFUIIOYODATOM-APVNGSAXSA-N 0 0 430.461 1.998 40 5 IDBBRN Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3)C2)cc1[N+](=O)[O-] ZINC000408651759 557428196 /nfs/dbraw/zinc/42/81/96/557428196.db2.gz DTQSEBULSIUMJS-HNNXBMFYSA-N 0 0 440.412 1.578 40 5 IDBBRN O=C(OCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000105540719 557507357 /nfs/dbraw/zinc/50/73/57/557507357.db2.gz BTZDHLWMCZOHLN-UHFFFAOYSA-N 0 0 430.285 1.864 40 5 IDBBRN CCOC(=O)C1CCN(C(=O)[C@H](CC)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)CC1 ZINC000222522296 568650308 /nfs/dbraw/zinc/65/03/08/568650308.db2.gz NLTTWRXALCOVEJ-KRWDZBQOSA-N 0 0 441.506 1.941 40 5 IDBBRN COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCOc1ccccc1C)S(C)(=O)=O ZINC000223881975 568878218 /nfs/dbraw/zinc/87/82/18/568878218.db2.gz CLOZYAMOOZYWEZ-UHFFFAOYSA-N 0 0 437.474 1.873 40 5 IDBBRN COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCOc1cccc(C)c1)S(C)(=O)=O ZINC000223881786 568878241 /nfs/dbraw/zinc/87/82/41/568878241.db2.gz ZNDANIBEYXOVLJ-UHFFFAOYSA-N 0 0 437.474 1.873 40 5 IDBBRN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1 ZINC000224230142 568916546 /nfs/dbraw/zinc/91/65/46/568916546.db2.gz MWMGOVWRGVTGDX-UHFFFAOYSA-N 0 0 443.503 1.511 40 5 IDBBRN C[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccccc2[N+](=O)[O-])CC(=O)N3)C1 ZINC000139083094 569138445 /nfs/dbraw/zinc/13/84/45/569138445.db2.gz GDYGJZDLBYQZKW-VXGBXAGGSA-N 0 0 426.433 1.979 40 5 IDBBRN Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)cc1 ZINC000010289186 569299543 /nfs/dbraw/zinc/29/95/43/569299543.db2.gz VZNWSEWDENELSW-UHFFFAOYSA-N 0 0 439.515 1.907 40 5 IDBBRN O=C(NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000019635693 569323989 /nfs/dbraw/zinc/32/39/89/569323989.db2.gz UUGWQIFCGSSEBH-UHFFFAOYSA-N 0 0 442.457 1.728 40 5 IDBBRN COc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)N1CCN(C)CC1 ZINC000216785739 569431861 /nfs/dbraw/zinc/43/18/61/569431861.db2.gz XLPRYWINNANSCZ-UHFFFAOYSA-N 0 0 434.474 1.792 40 5 IDBBRN CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@@H]12 ZINC000409337124 556636929 /nfs/dbraw/zinc/63/69/29/556636929.db2.gz XFEUZPMHNGKFNE-NBJYBMASSA-N 0 0 444.396 1.559 40 5 IDBBRN CCOC(=O)C1CCN(C(=O)CN(c2cccc([N+](=O)[O-])c2C)S(C)(=O)=O)CC1 ZINC000220029088 556644926 /nfs/dbraw/zinc/64/49/26/556644926.db2.gz VKVVLXVGFLWTIL-UHFFFAOYSA-N 0 0 427.479 1.471 40 5 IDBBRN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000013671177 556709794 /nfs/dbraw/zinc/70/97/94/556709794.db2.gz NJDHRMUXPYVPSZ-UHFFFAOYSA-N 0 0 425.488 1.905 40 5 IDBBRN O=CN1CCN(C(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)CC1 ZINC000013675464 556709886 /nfs/dbraw/zinc/70/98/86/556709886.db2.gz JPHBHLVKFJJLHX-UHFFFAOYSA-N 0 0 432.458 1.091 40 5 IDBBRN CC(=O)Oc1ccc(C(=O)COC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 ZINC000409173391 556984470 /nfs/dbraw/zinc/98/44/70/556984470.db2.gz LXLMHNDWPQYEJV-UHFFFAOYSA-N 0 0 426.337 1.542 40 5 IDBBRN CCCSC1=NC(=O)C2=c3ccccc3=N[C@H](c3ccc(OC)c([N+](=O)[O-])c3)N2N1 ZINC000588225513 557152348 /nfs/dbraw/zinc/15/23/48/557152348.db2.gz QTQSWIAVKNCELH-SFHVURJKSA-N 0 0 425.470 1.890 40 5 IDBBRN CC1(C)OC[C@@H]([C@@H]2OC(C)(C)O[C@H]2[C@@H](CO)Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])O1 ZINC000004823340 557241162 /nfs/dbraw/zinc/24/11/62/557241162.db2.gz HXULFQLONCJNEW-OEAJRASXSA-N 0 0 427.410 1.947 40 5 IDBBRN COC(=O)C(O)=C(C(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1)c1nc2ccccc2[nH]c1=O ZINC000102946163 557413430 /nfs/dbraw/zinc/41/34/30/557413430.db2.gz XIZZHMUBNKOJMX-AWEZNQCLSA-N 0 0 438.352 1.277 40 5 IDBBRN COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1cccc(NC(C)=O)c1)S(C)(=O)=O ZINC000408628533 557422509 /nfs/dbraw/zinc/42/25/09/557422509.db2.gz YOCGPWCALYLLLG-UHFFFAOYSA-N 0 0 436.446 1.967 40 5 IDBBRN CC1=C(C(=O)Nc2ccccn2)[C@H](c2cccc([N+](=O)[O-])c2)c2c(=O)n(C)c(=O)n(C)c2N1 ZINC000001467476 568819647 /nfs/dbraw/zinc/81/96/47/568819647.db2.gz ZAXXTYDGQNYEPC-KRWDZBQOSA-N 0 0 448.439 1.857 40 5 IDBBRN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cccc([N+](=O)[O-])c2)c2c(=O)n(C)c(=O)n(C)c2N1 ZINC000001467475 568819675 /nfs/dbraw/zinc/81/96/75/568819675.db2.gz ZAXXTYDGQNYEPC-QGZVFWFLSA-N 0 0 448.439 1.857 40 5 IDBBRN COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCOc1ccc(F)cc1)S(C)(=O)=O ZINC000223883070 568878217 /nfs/dbraw/zinc/87/82/17/568878217.db2.gz SEUFOXAISPRONZ-UHFFFAOYSA-N 0 0 441.437 1.704 40 5 IDBBRN COc1ccc([N+](=O)[O-])cc1NC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000224051226 568889445 /nfs/dbraw/zinc/88/94/45/568889445.db2.gz PMBBBSRNGQICAJ-UHFFFAOYSA-N 0 0 439.446 1.880 40 5 IDBBRN COc1cccc(OCCNC(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)c1 ZINC000224058669 568889454 /nfs/dbraw/zinc/88/94/54/568889454.db2.gz RJMJEUYPVOOBNO-UHFFFAOYSA-N 0 0 437.474 1.873 40 5 IDBBRN O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000224428753 568925971 /nfs/dbraw/zinc/92/59/71/568925971.db2.gz CDQBAXCOFHHJRS-UHFFFAOYSA-N 0 0 435.458 1.425 40 5 IDBBRN NC(=O)c1ccccc1NC(=S)NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000017096446 569172638 /nfs/dbraw/zinc/17/26/38/569172638.db2.gz FHDBSRJOCXTBNY-UHFFFAOYSA-N 0 0 429.458 1.657 40 5 IDBBRN Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCOCC3)nc(N)c21 ZINC000019974088 569332329 /nfs/dbraw/zinc/33/23/29/569332329.db2.gz ZXONRDFVCKGOPU-LBPRGKRZSA-N 0 0 427.421 1.177 40 5 IDBBRN CC(=O)OC(OC(C)=O)[C@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3cc(C)c(C)cc3[N+](=O)[O-])C(=O)[C@@H]12 ZINC000226649632 569427232 /nfs/dbraw/zinc/42/72/32/569427232.db2.gz YJYKEMPJNIRDIO-ZGPJWRFFSA-N 0 0 444.396 1.477 40 5 IDBBRN C[C@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccccc2[N+](=O)[O-])CC(=O)N3)C1 ZINC000040388900 569500717 /nfs/dbraw/zinc/50/07/17/569500717.db2.gz GDYGJZDLBYQZKW-RYUDHWBXSA-N 0 0 426.433 1.979 40 5 IDBBRN CCOC(=O)[C@@H]1C([O-])=NC(N2CCN(C(=O)OCC)CC2)=[NH+][C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020801137 521093201 /nfs/dbraw/zinc/09/32/01/521093201.db2.gz FBEVVKIHOSNKJL-JKSUJKDBSA-N 0 0 447.448 1.075 40 5 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