smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(CNC(=O)c1ccc(Br)o1)N1CC[C@H](Oc2cccnc2)C1 ZINC000135786834 531111841 /nfs/dbraw/zinc/11/18/41/531111841.db2.gz AEVJHIYJECVNBF-LBPRGKRZSA-N 0 2 394.225 1.847 10 0 GDAELN O=C(CN1CC[C@@H](S(=O)(=O)N2CCCC2)C1)N1CCc2sccc2C1 ZINC000135748362 531112056 /nfs/dbraw/zinc/11/20/56/531112056.db2.gz QZKPMTHLCHZERS-OAHLLOKOSA-N 0 2 383.539 1.133 10 0 GDAELN O=C(CNC(=O)c1ccc(Br)o1)N1CC[C@@H](Oc2cccnc2)C1 ZINC000135786799 531112218 /nfs/dbraw/zinc/11/22/18/531112218.db2.gz AEVJHIYJECVNBF-GFCCVEGCSA-N 0 2 394.225 1.847 10 0 GDAELN CS(=O)(=O)Nc1cc(C(=O)[O-])ccc1N1CCN(c2cccc[nH+]2)CC1 ZINC000032961880 570536299 /nfs/dbraw/zinc/53/62/99/570536299.db2.gz AJNDNDNEKGKWNS-UHFFFAOYSA-N 0 2 376.438 1.478 10 0 GDAELN O=C(c1cc(F)c(F)c(O)c1F)N1CC[C@H](S(=O)(=O)N2CCCC2)C1 ZINC000183311304 530813127 /nfs/dbraw/zinc/81/31/27/530813127.db2.gz HOBSONOEWOMMIF-VIFPVBQESA-N 0 2 378.372 1.450 10 0 GDAELN COc1ccc(N2C(=O)CCCC2=O)cc1S(=O)(=O)Nc1nccs1 ZINC000012203809 204382401 /nfs/dbraw/zinc/38/24/01/204382401.db2.gz WZLJBGAZGOFPOT-UHFFFAOYSA-N 0 2 381.435 1.996 10 0 GDAELN COC(=O)[C@@H]1C[C@H](c2ccccc2)CN(S(=O)(=O)NCC(F)(F)F)C1 ZINC000195429728 531022576 /nfs/dbraw/zinc/02/25/76/531022576.db2.gz RJRZTCZVWZYXIY-QWHCGFSZSA-N 0 2 380.388 1.662 10 0 GDAELN O=C(CN1C(=O)S[C@H]([C@H]2SC(=O)NC2=O)C1=O)Nc1ccc(F)cc1 ZINC000065090493 205210373 /nfs/dbraw/zinc/21/03/73/205210373.db2.gz VYIJPYWYHZNSQT-NXEZZACHSA-N 0 2 383.382 1.180 10 0 GDAELN O=C1N[C@H](c2cc(Br)c(O)c(Br)c2)N2CCOC[C@@H]12 ZINC000093884985 530813803 /nfs/dbraw/zinc/81/38/03/530813803.db2.gz JYLGTGRPAFNQRI-ONGXEEELSA-N 0 2 392.047 1.746 10 0 GDAELN Cn1cc(NS(=O)(=O)c2ccsc2C(=O)N[C@H]2CCCC[C@H]2O)cn1 ZINC000332748541 532208988 /nfs/dbraw/zinc/20/89/88/532208988.db2.gz HBPIZKNTKSNSKS-NWDGAFQWSA-N 0 2 384.483 1.316 10 0 GDAELN CCC(=O)N1N=C(c2c(O)n(C)c(=O)n(C)c2=O)C[C@H]1c1c[nH]c2ccccc21 ZINC000101764650 570833313 /nfs/dbraw/zinc/83/33/13/570833313.db2.gz LVOWOJFIAYMFBD-HNNXBMFYSA-N 0 2 395.419 1.359 10 0 GDAELN O=C(c1ccc(I)c(O)c1)N1CCC[C@@H]1c1nn[nH]n1 ZINC000720635244 654837823 /nfs/dbraw/zinc/83/78/23/654837823.db2.gz UXZMYOGKDKRPHA-SECBINFHSA-N 0 2 385.165 1.487 10 0 GDAELN O=C([O-])C[C@H](CNC(=O)NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1)C1CC1 ZINC000690481087 976304307 /nfs/dbraw/zinc/30/43/07/976304307.db2.gz HDGNBRXSYGKKAH-QZTJIDSGSA-N 0 2 375.469 1.688 10 0 GDAELN O=C([O-])C[C@H](CNC(=O)NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1)C1CC1 ZINC000690481087 976304320 /nfs/dbraw/zinc/30/43/20/976304320.db2.gz HDGNBRXSYGKKAH-QZTJIDSGSA-N 0 2 375.469 1.688 10 0 GDAELN CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000006057205 204162979 /nfs/dbraw/zinc/16/29/79/204162979.db2.gz DIJBMZDENKBEIQ-HNNXBMFYSA-N 0 2 388.449 1.603 10 0 GDAELN CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000006057205 204162984 /nfs/dbraw/zinc/16/29/84/204162984.db2.gz DIJBMZDENKBEIQ-HNNXBMFYSA-N 0 2 388.449 1.603 10 0 GDAELN COCCN1C(=O)C[C@@H](CNc2nc(C3CC3)ns2)[C@@H]1c1cnn(C)c1 ZINC000328611808 570546700 /nfs/dbraw/zinc/54/67/00/570546700.db2.gz MRAPFEFZFLDBLM-SWLSCSKDSA-N 0 2 376.486 1.219 10 0 GDAELN C[C@@H](NC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1)c1cccc(Br)c1 ZINC000122146941 530967673 /nfs/dbraw/zinc/96/76/73/530967673.db2.gz UKFMINIVPKSUHY-MRVPVSSYSA-N 0 2 389.209 1.865 10 0 GDAELN CN1CCO[C@@H]2CN(C(=O)c3cc(Cl)cc(Br)c3O)C[C@H]21 ZINC000408412405 531239730 /nfs/dbraw/zinc/23/97/30/531239730.db2.gz AZBHNFNENQMSBN-VXGBXAGGSA-N 0 2 375.650 1.963 10 0 GDAELN CC(C)(C)OC(=O)C[N@@H+](CCC(=O)[O-])CCN1C(=O)c2ccccc2C1=O ZINC000715829933 977790643 /nfs/dbraw/zinc/79/06/43/977790643.db2.gz UWKSSXHWOFVWOD-UHFFFAOYSA-N 0 2 376.409 1.401 10 0 GDAELN CC(C)(C)OC(=O)C[N@H+](CCC(=O)[O-])CCN1C(=O)c2ccccc2C1=O ZINC000715829933 977790647 /nfs/dbraw/zinc/79/06/47/977790647.db2.gz UWKSSXHWOFVWOD-UHFFFAOYSA-N 0 2 376.409 1.401 10 0 GDAELN O=S(=O)(NCC(F)(F)F)N1CCC[C@@H](C2N=NC(=S)N2C2CC2)C1 ZINC000195265823 531019380 /nfs/dbraw/zinc/01/93/80/531019380.db2.gz UXXTXCNQCZWWSB-MRVPVSSYSA-N 0 2 385.437 1.478 10 0 GDAELN C[C@H]1C[N@H+](C)CCN1C(=O)c1[nH]nc2ccc(I)cc21 ZINC000408243631 531228709 /nfs/dbraw/zinc/22/87/09/531228709.db2.gz IXUFGFPOCALIGG-VIFPVBQESA-N 0 2 384.221 1.944 10 0 GDAELN CN1CCO[C@H]2CN(C(=O)c3cc(Cl)cc(Br)c3O)C[C@H]21 ZINC000408412404 531239766 /nfs/dbraw/zinc/23/97/66/531239766.db2.gz AZBHNFNENQMSBN-NEPJUHHUSA-N 0 2 375.650 1.963 10 0 GDAELN COCCn1c(=O)[nH]c(=O)c2cc(C(=O)c3cc(Cl)ccc3O)cnc21 ZINC000003418485 204004951 /nfs/dbraw/zinc/00/49/51/204004951.db2.gz CXPJMSNEIJNISY-UHFFFAOYSA-N 0 2 375.768 1.321 10 0 GDAELN CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)(Cl)Cl)cc1 ZINC000022067211 530572239 /nfs/dbraw/zinc/57/22/39/530572239.db2.gz ULRAZOSFWARISO-NXEZZACHSA-N 0 2 392.663 1.948 10 0 in-vitro GDAELN CCOCCCn1nnc2c1nc(C(=O)NCc1cccc(Cl)c1)[nH]c2=O ZINC000006732697 204196683 /nfs/dbraw/zinc/19/66/83/204196683.db2.gz VVOKCNXDFDOSSZ-UHFFFAOYSA-N 0 2 390.831 1.937 10 0 GDAELN C[C@@H]1CN(C(=O)c2sccc2S(=O)(=O)Nc2cnn(C)c2)C[C@@H](C)O1 ZINC000328951998 645290929 /nfs/dbraw/zinc/29/09/29/645290929.db2.gz CTHHWAIJAIHRES-GHMZBOCLSA-N 0 2 384.483 1.532 10 0 GDAELN O=C([O-])C[C@@H](CNC(=O)NC[C@H]1C[N@H+](Cc2ccccc2)CCO1)C1CC1 ZINC000690481088 976303436 /nfs/dbraw/zinc/30/34/36/976303436.db2.gz HDGNBRXSYGKKAH-ROUUACIJSA-N 0 2 375.469 1.688 10 0 GDAELN O=C([O-])C[C@@H](CNC(=O)NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1)C1CC1 ZINC000690481088 976303446 /nfs/dbraw/zinc/30/34/46/976303446.db2.gz HDGNBRXSYGKKAH-ROUUACIJSA-N 0 2 375.469 1.688 10 0 GDAELN Cc1cc(OCC(=O)[O-])nc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)n1 ZINC000073709357 525366985 /nfs/dbraw/zinc/36/69/85/525366985.db2.gz LJOZSHSXDBZFFF-UHFFFAOYSA-N 0 2 386.408 1.299 10 0 GDAELN O=C([O-])C[C@H](CNC(=O)NC[C@H]1C[N@H+](Cc2ccccc2)CCO1)C1CC1 ZINC000690481086 976304415 /nfs/dbraw/zinc/30/44/15/976304415.db2.gz HDGNBRXSYGKKAH-MSOLQXFVSA-N 0 2 375.469 1.688 10 0 GDAELN O=C([O-])C[C@H](CNC(=O)NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1)C1CC1 ZINC000690481086 976304424 /nfs/dbraw/zinc/30/44/24/976304424.db2.gz HDGNBRXSYGKKAH-MSOLQXFVSA-N 0 2 375.469 1.688 10 0 GDAELN C[C@@H]1C[N@H+](C)CCN1C(=O)c1[nH]nc2ccc(I)cc21 ZINC000408243630 531228764 /nfs/dbraw/zinc/22/87/64/531228764.db2.gz IXUFGFPOCALIGG-SECBINFHSA-N 0 2 384.221 1.944 10 0 GDAELN CS(=O)(=O)Nc1nc2c(s1)CN(C(=O)c1cc3c(s1)CCOC3)CC2 ZINC000328768983 532093990 /nfs/dbraw/zinc/09/39/90/532093990.db2.gz IGGBPMNRNAFXCL-UHFFFAOYSA-N 0 2 399.519 1.847 10 0 GDAELN COCC(=O)NC1CN(C(=O)c2cc(Br)cc(Cl)c2O)C1 ZINC000186320766 530855132 /nfs/dbraw/zinc/85/51/32/530855132.db2.gz MFVILDDYAFYJKQ-UHFFFAOYSA-N 0 2 377.622 1.395 10 0 GDAELN O=C(NC[C@@H](O)C[NH+]1CCOCC1)c1cc(Br)cc(Cl)c1[O-] ZINC000156190575 531204295 /nfs/dbraw/zinc/20/42/95/531204295.db2.gz FZIQYOFNALETRU-SNVBAGLBSA-N 0 2 393.665 1.231 10 0 GDAELN CC(C)[C@@H]1CN(S(=O)(=O)c2n[nH]cc2C(=O)[O-])CC[N@@H+]1Cc1ccccc1 ZINC000704730752 977247434 /nfs/dbraw/zinc/24/74/34/977247434.db2.gz DQORZYHBRKDZSL-INIZCTEOSA-N 0 2 392.481 1.639 10 0 GDAELN CC(C)[C@@H]1CN(S(=O)(=O)c2n[nH]cc2C(=O)[O-])CC[N@H+]1Cc1ccccc1 ZINC000704730752 977247440 /nfs/dbraw/zinc/24/74/40/977247440.db2.gz DQORZYHBRKDZSL-INIZCTEOSA-N 0 2 392.481 1.639 10 0 GDAELN O=C([O-])[C@@H]1Cc2[nH]c[nH+]c2CN1S(=O)(=O)c1sccc1Br ZINC000118715273 530918286 /nfs/dbraw/zinc/91/82/86/530918286.db2.gz CWWQKBOCAOSXNI-VIFPVBQESA-N 0 2 392.256 1.434 10 0 GDAELN O=C([O-])[C@@H]1Cc2[nH+]c[nH]c2CN1S(=O)(=O)c1sccc1Br ZINC000118715273 530918287 /nfs/dbraw/zinc/91/82/87/530918287.db2.gz CWWQKBOCAOSXNI-VIFPVBQESA-N 0 2 392.256 1.434 10 0 GDAELN O=S(=O)(NCC(F)(F)F)N1CCC(C2N=NC(=S)N2C2CC2)CC1 ZINC000195265484 531019467 /nfs/dbraw/zinc/01/94/67/531019467.db2.gz MBDMUCXJRHITLK-UHFFFAOYSA-N 0 2 385.437 1.478 10 0 GDAELN CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@H]3OC(=O)O[C@@H]32)cc1F ZINC000038600265 570580974 /nfs/dbraw/zinc/58/09/74/570580974.db2.gz VTAMAYSBXXKQPB-GMTLJSCSSA-N 0 2 385.348 1.942 10 0 in-vitro GDAELN O=C(CN1C(=O)S[C@H]([C@@H]2SC(=O)NC2=O)C1=O)Nc1ccc(F)cc1 ZINC000101375854 208392356 /nfs/dbraw/zinc/39/23/56/208392356.db2.gz VYIJPYWYHZNSQT-VHSXEESVSA-N 0 2 383.382 1.180 10 0 GDAELN CCn1nc(-n2cnnc2)c(NS(=O)(=O)c2cc(OC)ccc2OC)c1C ZINC000013365662 221266984 /nfs/dbraw/zinc/26/69/84/221266984.db2.gz KLLCGNDGGOTTFB-UHFFFAOYSA-N 0 2 392.441 1.610 10 0 GDAELN Cc1n[nH]c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)n1 ZINC000171548014 530600580 /nfs/dbraw/zinc/60/05/80/530600580.db2.gz XDHGJCGOGCSXDC-NSHDSACASA-N 0 2 383.861 1.806 10 0 GDAELN O=C1N[C@@H](c2cc(Br)c(O)c(Br)c2)N2CCOC[C@@H]12 ZINC000093884984 530814171 /nfs/dbraw/zinc/81/41/71/530814171.db2.gz JYLGTGRPAFNQRI-GXSJLCMTSA-N 0 2 392.047 1.746 10 0 GDAELN O=C(Cn1cc(Br)ccc1=O)N1CC[C@H](Oc2cccnc2)C1 ZINC000135811383 531111876 /nfs/dbraw/zinc/11/18/76/531111876.db2.gz CZEFXQMJYBOWRM-AWEZNQCLSA-N 0 2 378.226 1.686 10 0 GDAELN O=C([O-])COc1cc(-c2ccncc2)nc(N2CCN(c3cccc[nH+]3)CC2)n1 ZINC000073710934 527616697 /nfs/dbraw/zinc/61/66/97/527616697.db2.gz WXLZKZYYQWZIND-UHFFFAOYSA-N 0 2 392.419 1.724 10 0 GDAELN CS(=O)(=O)CC[NH+]1CCC(NC(=O)c2ccc(Cl)c(Cl)c2[O-])CC1 ZINC000109700579 644623316 /nfs/dbraw/zinc/62/33/16/644623316.db2.gz VSBHHNHYGUEGRS-UHFFFAOYSA-N 0 2 395.308 1.938 10 0 GDAELN CCC(=O)N1N=C(c2c(O)n(C)c(=O)n(C)c2=O)C[C@@H]1c1c[nH]c2ccccc21 ZINC000101764654 570833400 /nfs/dbraw/zinc/83/34/00/570833400.db2.gz LVOWOJFIAYMFBD-OAHLLOKOSA-N 0 2 395.419 1.359 10 0 GDAELN O=C([O-])c1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4ccccc4)CC3)C2=O)cc1O ZINC000016901956 207080093 /nfs/dbraw/zinc/08/00/93/207080093.db2.gz DUEILYSMMKZIBZ-QGZVFWFLSA-N 0 2 395.415 1.545 10 0 GDAELN O=C([O-])C[C@@H](CNC(=O)NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1)C1CC1 ZINC000690481089 976303996 /nfs/dbraw/zinc/30/39/96/976303996.db2.gz HDGNBRXSYGKKAH-ZWKOTPCHSA-N 0 2 375.469 1.688 10 0 GDAELN O=C([O-])C[C@@H](CNC(=O)NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1)C1CC1 ZINC000690481089 976304006 /nfs/dbraw/zinc/30/40/06/976304006.db2.gz HDGNBRXSYGKKAH-ZWKOTPCHSA-N 0 2 375.469 1.688 10 0 GDAELN C[N@@H+]1CCN(Cc2ccccc2)[C@H](CNS(=O)(=O)c2ccc(C(=O)[O-])o2)C1 ZINC000694818372 976725620 /nfs/dbraw/zinc/72/56/20/976725620.db2.gz HRPGYXQCDDQGMY-OAHLLOKOSA-N 0 2 393.465 1.072 10 0 GDAELN C[N@H+]1CCN(Cc2ccccc2)[C@H](CNS(=O)(=O)c2ccc(C(=O)[O-])o2)C1 ZINC000694818372 976725628 /nfs/dbraw/zinc/72/56/28/976725628.db2.gz HRPGYXQCDDQGMY-OAHLLOKOSA-N 0 2 393.465 1.072 10 0 GDAELN O=C(Cn1cc(Br)ccc1=O)N1CC[C@@H](Oc2cccnc2)C1 ZINC000135811348 531112239 /nfs/dbraw/zinc/11/22/39/531112239.db2.gz CZEFXQMJYBOWRM-CQSZACIVSA-N 0 2 378.226 1.686 10 0 GDAELN CN1CCO[C@@H]2CN(C(=O)c3cc(Br)cc(Cl)c3O)C[C@H]21 ZINC000408415326 531239313 /nfs/dbraw/zinc/23/93/13/531239313.db2.gz NQEVWOWMNSCZDV-VXGBXAGGSA-N 0 2 375.650 1.963 10 0 GDAELN Cc1cc(=O)n2[n-]cc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c2n1 ZINC000067225543 206226068 /nfs/dbraw/zinc/22/60/68/206226068.db2.gz GHESYUHQPZYTHT-UHFFFAOYSA-N 0 2 395.419 1.018 10 0 GDAELN 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