smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(=O)n(CCOc2ccc3c(c2)Sc2ccccc2N3)[nH]1 ZINC000027656635 202159010 /nfs/dbraw/zinc/15/90/10/202159010.db2.gz LFIHTKRASSOFIZ-UHFFFAOYSA-N 0 1 339.420 3.882 1 0 EHAFMN O=C(Nc1cccc(O)c1)c1cccc2nc(-c3ccncc3)[nH]c21 ZINC000028368519 202170333 /nfs/dbraw/zinc/17/03/33/202170333.db2.gz YAQITOZMBWBWRY-UHFFFAOYSA-N 0 1 330.347 3.583 1 0 EHAFMN N[C@H]1CCc2c(-c3ccccc3)ccc(Br)c2CC1=O ZINC000072105179 203162777 /nfs/dbraw/zinc/16/27/77/203162777.db2.gz PAUWBSFBGZAGSO-INIZCTEOSA-N 0 1 330.225 3.501 1 0 EHAFMN CCOCC1Cc2c(cccc2OC)N=C1c1ccc2c(c1)OCO2 ZINC000102017554 204031053 /nfs/dbraw/zinc/03/10/53/204031053.db2.gz SUOFMCYNRXYIEH-UHFFFAOYSA-N 0 1 339.391 3.840 1 0 EHAFMN COc1cc2ncnc(Nc3ccc4c(c3)n[nH]c4C)c2cc1OC ZINC000040408188 581095748 /nfs/dbraw/zinc/09/57/48/581095748.db2.gz GZELITDCOZGUPD-UHFFFAOYSA-N 0 1 335.367 3.575 1 0 EHAFMN CN1C(=O)NC(=O)/C1=C\c1cccc(Oc2ccc(Cl)cc2)c1 ZINC000028703314 202175934 /nfs/dbraw/zinc/17/59/34/202175934.db2.gz GJBSKKQSAOJVGX-XNTDXEJSSA-N 0 1 328.755 3.655 1 0 EHAFMN Cc1ccc(C2=CCc3ccccc3N=C2N2CCN(C)CC2)cc1 ZINC000101752141 204022063 /nfs/dbraw/zinc/02/20/63/204022063.db2.gz JTLPFCAAFAPTQH-UHFFFAOYSA-N 0 1 331.463 3.912 1 0 EHAFMN CN(C(=O)[C@H]1Cc2c(sc3ccccc32)CN1)C1CCCCC1 ZINC000027179859 202152581 /nfs/dbraw/zinc/15/25/81/202152581.db2.gz GCQNUUXHRJUIAP-MRXNPFEDSA-N 0 1 328.481 3.707 1 0 EHAFMN Cc1ccc(-c2nc3cc(NC(=O)CN4CCCC4)ccc3[nH]2)cc1 ZINC000072106663 203162382 /nfs/dbraw/zinc/16/23/82/203162382.db2.gz HIJKKOGFITTXIL-UHFFFAOYSA-N 0 1 334.423 3.573 1 0 EHAFMN CC[C@@]12CCN(Cc3ccc(F)cc3)C[C@@H]1Oc1c2cccc1O ZINC000038141965 202398803 /nfs/dbraw/zinc/39/88/03/202398803.db2.gz SHZRGJVVFYZPIA-ICSRJNTNSA-N 0 1 327.399 3.846 1 0 EHAFMN N[C@H]1CCc2c(Br)ccc(-c3ccccc3)c2CC1=O ZINC000072141470 203167880 /nfs/dbraw/zinc/16/78/80/203167880.db2.gz XFZZDIHCNHYESF-INIZCTEOSA-N 0 1 330.225 3.501 1 0 in-vitro EHAFMN C=C1N=C(C)C(C(=O)OCC(C)C)[C@@H](c2ccccn2)C1C(=O)OC ZINC000026504729 202145329 /nfs/dbraw/zinc/14/53/29/202145329.db2.gz UWJFTXWDHBHQIR-XMGGNUPJSA-N 0 1 344.411 3.529 1 0 EHAFMN COc1ccc2nc(-c3n[nH]cc3C=Cc3cnccc3C)[nH]c2c1 ZINC000028896747 202178656 /nfs/dbraw/zinc/17/86/56/202178656.db2.gz WZMDQWFGHYPLKD-ONEGZZNKSA-N 0 1 331.379 3.835 1 0 EHAFMN CC1(C)C(=O)Nc2cc3[nH]c(-c4ccc(-n5ccnc5)cc4)nc3cc21 ZINC000029244088 202182704 /nfs/dbraw/zinc/18/27/04/202182704.db2.gz WBVJNIWMGSKNCA-UHFFFAOYSA-N 0 1 343.390 3.645 1 0 EHAFMN Cc1[nH]cnc1C1CCN(c2ncncc2-c2cccc(C)c2)CC1 ZINC000036176409 132391419 /nfs/dbraw/zinc/39/14/19/132391419.db2.gz RNYXPPQUXCPXMN-UHFFFAOYSA-N 0 1 333.439 3.868 1 0 EHAFMN c1ccc(Cc2ccccc2OCCCCN2CCOCC2)cc1 ZINC000029245404 202183246 /nfs/dbraw/zinc/18/32/46/202183246.db2.gz HLQFBMQNNHKIPT-UHFFFAOYSA-N 0 1 325.452 3.769 1 0 EHAFMN CCOc1ccc(CC[C@@]2(C3CCCC3)CC(=O)CC(=O)O2)cc1 ZINC000035013119 202283437 /nfs/dbraw/zinc/28/34/37/202283437.db2.gz XMEHOOMFXJOHHO-FQEVSTJZSA-N 0 1 330.424 3.853 1 0 EHAFMN Cc1csc(NC(=O)c2cccc3nc(-c4ccccn4)[nH]c32)n1 ZINC000071329478 203092326 /nfs/dbraw/zinc/09/23/26/203092326.db2.gz VTZIJVYJXXPGDT-UHFFFAOYSA-N 0 1 335.392 3.642 1 0 EHAFMN CN1CCC[C@@H]1Cn1nc(CC2CCCCC2)c2ccccc2c1=O ZINC000071318829 203092535 /nfs/dbraw/zinc/09/25/35/203092535.db2.gz IGZMIXBCHNOMPG-QGZVFWFLSA-N 0 1 339.483 3.614 1 0 EHAFMN O=c1cccc2n1C[C@@H]1C[C@H]2CN(Cc2cccc(Cl)c2Cl)C1 ZINC000019732686 202016666 /nfs/dbraw/zinc/01/66/66/202016666.db2.gz QEEIYTFWZSCOSS-OCCSQVGLSA-N 0 1 349.261 3.774 1 0 EHAFMN CC(C)(C[NH3+])c1nc(-c2ccc(Cl)c([O-])c2)c(-c2ccncc2)[nH]1 ZINC000028563455 202172858 /nfs/dbraw/zinc/17/28/58/202172858.db2.gz YRHGMGAVJILIGS-UHFFFAOYSA-N 0 1 342.830 3.734 1 0 EHAFMN CC(C)(C[NH3+])c1nc(-c2ccncc2)c(-c2ccc(Cl)c([O-])c2)[nH]1 ZINC000028563455 202172859 /nfs/dbraw/zinc/17/28/59/202172859.db2.gz YRHGMGAVJILIGS-UHFFFAOYSA-N 0 1 342.830 3.734 1 0 EHAFMN Cc1cc2cc(N3C[C@@]4(CN5CCC4CC5)OC3=O)ccc2s1 ZINC000034279887 202272965 /nfs/dbraw/zinc/27/29/65/202272965.db2.gz NUEUHJHIZWQZDV-GOSISDBHSA-N 0 1 328.437 3.631 1 0 EHAFMN C=C1N=C(C)C(C(=O)OC)[C@@H](c2ccc(Cl)cc2)C1C(=O)OC ZINC000019314854 202003715 /nfs/dbraw/zinc/00/37/15/202003715.db2.gz HDAJKNDDOIPHFG-WSTOHFRZSA-N 0 1 335.787 3.761 1 0 EHAFMN C[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1 ZINC000027201711 202153143 /nfs/dbraw/zinc/15/31/43/202153143.db2.gz MVLVRFZXYXFSCK-MRVPVSSYSA-N 0 1 344.827 3.805 1 0 EHAFMN CCOC(=O)Nc1cccc2c1CN(C)C[C@H]2c1ccc(F)cc1 ZINC000028219325 202166785 /nfs/dbraw/zinc/16/67/85/202166785.db2.gz LMESQUXRYIHGAS-INIZCTEOSA-N 0 1 328.387 3.971 1 0 EHAFMN COc1ccc([C@H]2c3c(C)n[nH]c3NC3=C2C(=O)CCC3)cc1OC ZINC000101646947 204016482 /nfs/dbraw/zinc/01/64/82/204016482.db2.gz JKZDQGHSFFQSFQ-KRWDZBQOSA-N 0 1 339.395 3.949 1 0 EHAFMN O=C(NC1(CO)CCCCC1)c1nc2cccc(-c3ccccc3)c2[nH]1 ZINC000103268375 204070341 /nfs/dbraw/zinc/07/03/41/204070341.db2.gz SKJFRPOEZSVSCJ-UHFFFAOYSA-N 0 1 349.434 3.655 1 0 EHAFMN c1cc2c(N3CCN(Cc4ccccc4)CC3)nc3ccsc3n2c1 ZINC000052968850 132186121 /nfs/dbraw/zinc/18/61/21/132186121.db2.gz QYWDOJXSLBBWLE-UHFFFAOYSA-N 0 1 348.475 3.871 1 0 EHAFMN CC(=O)c1cc2c(C)cc(=O)oc2cc1OCCN1CCCC[C@@H]1C ZINC000071295387 203091220 /nfs/dbraw/zinc/09/12/20/203091220.db2.gz CMVNWQPKLMMSEY-AWEZNQCLSA-N 0 1 343.423 3.557 1 0 EHAFMN CC(C)Oc1nc(Nc2ccc3nc[nH]c3c2)ncc1C(F)(F)F ZINC000028520534 202171150 /nfs/dbraw/zinc/17/11/50/202171150.db2.gz BWBDFPICCPCNOU-UHFFFAOYSA-N 0 1 337.305 3.903 1 0 EHAFMN CCN(CC)CC(=O)N(COC(=O)C(C)(C)C)c1c(C)cccc1C ZINC000072178949 203182107 /nfs/dbraw/zinc/18/21/07/203182107.db2.gz XKTLAGLKVXWFKB-UHFFFAOYSA-N 0 1 348.487 3.525 1 0 EHAFMN CC(C)[NH2+]CCOc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1 ZINC000103290701 204073045 /nfs/dbraw/zinc/07/30/45/204073045.db2.gz YCEJUJDELCGUJN-UHFFFAOYSA-N 0 1 339.391 3.542 1 0 EHAFMN CC(C)[NH2+]CCOc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000103290701 204073047 /nfs/dbraw/zinc/07/30/47/204073047.db2.gz YCEJUJDELCGUJN-UHFFFAOYSA-N 0 1 339.391 3.542 1 0 EHAFMN O=C(Nc1nnc(-c2ccc(F)cc2)s1)c1cc(Cl)ccc1O ZINC000084632538 217623170 /nfs/dbraw/zinc/62/31/70/217623170.db2.gz PFBACGGMZNTXLN-UHFFFAOYSA-N 0 1 349.774 3.956 1 0 EHAFMN C=C1N=C(C)C(C(=O)OC)[C@@H](c2cccc(Cl)c2)C1C(=O)OC ZINC000019418878 202007028 /nfs/dbraw/zinc/00/70/28/202007028.db2.gz CVMLRZLTFZHPGP-XERWBJCMSA-N 0 1 335.787 3.761 1 0 EHAFMN CCOc1ccc(CC[C@]2(C3CCCC3)CC(=O)CC(=O)O2)cc1 ZINC000035013117 202283762 /nfs/dbraw/zinc/28/37/62/202283762.db2.gz XMEHOOMFXJOHHO-HXUWFJFHSA-N 0 1 330.424 3.853 1 0 EHAFMN Cc1ccc(CC2CCN(C(=O)c3nc4ccc(O)cc4[nH]3)CC2)cc1 ZINC000036294452 202319847 /nfs/dbraw/zinc/31/98/47/202319847.db2.gz OSXYEGVWXKWYRA-UHFFFAOYSA-N 0 1 349.434 3.672 1 0 EHAFMN NC(=[NH2+])c1ccc2[nH]c(-c3cccc(Br)c3[O-])cc2c1 ZINC000013863700 581097323 /nfs/dbraw/zinc/09/73/23/581097323.db2.gz YBSXFYTXULBNOE-UHFFFAOYSA-N 0 1 330.185 3.587 1 0 EHAFMN C=C1N=C(C)C(C(=O)OCC)[C@H](c2ccc(C)o2)C1C(=O)OCC ZINC000019314316 202004779 /nfs/dbraw/zinc/00/47/79/202004779.db2.gz HAAZOGUWHRJEQU-WECAROLCSA-N 0 1 333.384 3.789 1 0 EHAFMN COc1ccc2nc(-c3n[nH]cc3C=Cc3cncc(OC)c3)[nH]c2c1 ZINC000028896773 202179192 /nfs/dbraw/zinc/17/91/92/202179192.db2.gz USLJLFIVPBIWSH-ONEGZZNKSA-N 0 1 347.378 3.536 1 0 EHAFMN CCOc1c(-c2nn[nH]n2)oc2c3ccccc3n(-c3ccccc3)c12 ZINC000029394156 202185067 /nfs/dbraw/zinc/18/50/67/202185067.db2.gz JOINTFUOXCQRLQ-UHFFFAOYSA-N 0 1 345.362 3.956 1 0 EHAFMN Cc1csc(NC(=O)c2cccc3nc(-c4cccnc4)[nH]c32)n1 ZINC000071287385 203091359 /nfs/dbraw/zinc/09/13/59/203091359.db2.gz ZXWCJXAWLXXBDD-UHFFFAOYSA-N 0 1 335.392 3.642 1 0 EHAFMN Cc1cc(=O)n(CCOc2ccc3c(c2)Nc2ccccc2S3)[nH]1 ZINC000027656818 202159103 /nfs/dbraw/zinc/15/91/03/202159103.db2.gz BPLZAZKFQLXARJ-UHFFFAOYSA-N 0 1 339.420 3.882 1 0 EHAFMN C[C@H](N)c1csc(NC(=O)Nc2cccc(C(F)(F)F)c2)n1 ZINC000061927849 214686711 /nfs/dbraw/zinc/68/67/11/214686711.db2.gz IYYFGNRMDWXTTJ-ZETCQYMHSA-N 0 1 330.335 3.826 3 0 EHAFMN C[C@@H]1CN(Cc2c3cccnc3[nH]c2-c2cccs2)C[C@@H](C)O1 ZINC000019497546 202008827 /nfs/dbraw/zinc/00/88/27/202008827.db2.gz NIBBOEBCXIUYSV-CHWSQXEVSA-N 0 1 327.453 3.901 1 0 EHAFMN CCOc1cc(Cl)ccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1 ZINC000029048944 202180455 /nfs/dbraw/zinc/18/04/55/202180455.db2.gz MYIGEQURFWGOFU-OALUTQOASA-N 0 1 347.842 3.847 1 0 in-vitro EHAFMN Cc1cc(Nc2nc3ccccc3n3cnnc23)c2ccccc2n1 ZINC000004910669 201625935 /nfs/dbraw/zinc/62/59/35/201625935.db2.gz IRTJDSAQZCFVDD-UHFFFAOYSA-N 0 1 326.363 3.878 1 0 EHAFMN C=C1N=C(C)C(C(=O)OCC)[C@@H](c2cccc(C)n2)C1C(=O)OCC ZINC000101870070 204024659 /nfs/dbraw/zinc/02/46/59/204024659.db2.gz FQYARWLCOUXURS-XMGGNUPJSA-N 0 1 344.411 3.591 1 0 EHAFMN CCc1nc(N)nc(N)c1-c1ccc(N[C@H](C)c2ccccc2)c(N)c1 ZINC000026504053 202144500 /nfs/dbraw/zinc/14/45/00/202144500.db2.gz YXWLSKAOHGRNML-GFCCVEGCSA-N 0 1 348.454 3.626 1 0 EHAFMN COc1ccc(-c2nc(CN)c(C)o2)c2ccc(C(F)(F)F)nc12 ZINC000028950184 202179546 /nfs/dbraw/zinc/17/95/46/202179546.db2.gz USDLDQFGJULIGM-UHFFFAOYSA-N 0 1 337.301 3.684 1 0 EHAFMN COc1ccc(-c2nc3nc[nH]c3c(-c3ccc(OC)cc3)n2)cc1 ZINC000013686514 201365449 /nfs/dbraw/zinc/36/54/49/201365449.db2.gz ZGJSQGNKCRURQW-UHFFFAOYSA-N 0 1 332.363 3.704 1 0 in-vivo EHAFMN O=c1c2cc(Br)ccc2[nH]c(=S)n1Cc1ccccn1 ZINC000253497261 244006326 /nfs/dbraw/zinc/00/63/26/244006326.db2.gz BTGAMXUDRWEEDC-UHFFFAOYSA-N 0 1 348.225 3.677 3 0 EHAFMN CC(=O)NCCN1C(C)=Nc2ccc(Cl)cc2[C@@H]1c1ccccc1 ZINC000072123596 203164619 /nfs/dbraw/zinc/16/46/19/203164619.db2.gz FVINCYMHTZGLMU-IBGZPJMESA-N 0 1 341.842 3.931 1 0 EHAFMN CN1CCC[C@H]1[C@H]1C[S@](=O)[C@](c2ccccc2)(C2CCCCC2)O1 ZINC000040429664 213302992 /nfs/dbraw/zinc/30/29/92/213302992.db2.gz UNZBDOQVZFAUNP-UECWXEIQSA-N 0 1 347.524 3.661 1 0 EHAFMN C=C1N=C(C)C(C(=O)OC)[C@H](c2ccccc2OCC)C1C(=O)OC ZINC000100025619 219088807 /nfs/dbraw/zinc/08/88/07/219088807.db2.gz UCLNNUHQWPSFKP-KCGBVJQISA-N 0 1 345.395 3.506 1 0 EHAFMN COc1ccc2nc(COc3cc4c(cc3Cl)OCO4)[nH]c2c1 ZINC000040891968 213396770 /nfs/dbraw/zinc/39/67/70/213396770.db2.gz KSUFSTNNCAPUMT-UHFFFAOYSA-N 0 1 332.743 3.533 1 0 investigational EHAFMN CC(=O)NCCN1C(C)=Nc2ccc(Cl)cc2[C@H]1c1ccccc1 ZINC000072123597 216015694 /nfs/dbraw/zinc/01/56/94/216015694.db2.gz FVINCYMHTZGLMU-LJQANCHMSA-N 0 1 341.842 3.931 1 0 EHAFMN C[C@H](Cn1c([O-])cc(=O)n(C2CCCC2)c1=O)c1cccc(Cl)c1 ZINC000101678016 219155256 /nfs/dbraw/zinc/15/52/56/219155256.db2.gz WMPUQAUODFPTRQ-GFCCVEGCSA-N 0 1 348.830 3.567 1 0 EHAFMN Cc1cccc(NC(=O)N2CCN([C@H]3C=CC=C(C)C3)[C@H](C)C2)c1 ZINC000040394192 213296332 /nfs/dbraw/zinc/29/63/32/213296332.db2.gz FHPMCTWHYXFYGV-MJGOQNOKSA-N 0 1 325.456 3.808 1 0 EHAFMN CCn1c(=O)c(-c2ccccc2)cc2cnc(Nc3ccncc3)nc21 ZINC000003832231 210078033 /nfs/dbraw/zinc/07/80/33/210078033.db2.gz JMCKXGDSYVEIDE-UHFFFAOYSA-N 0 1 343.390 3.617 1 0 EHAFMN O=C(c1ncco1)C1CCN(Cc2cc3ccccc3s2)CC1 ZINC000040835707 213391484 /nfs/dbraw/zinc/39/14/84/213391484.db2.gz MJDJADPLQWCSOJ-UHFFFAOYSA-N 0 1 326.421 3.984 1 0 EHAFMN O=C([O-])c1ccc2c(c1)[C@@H]([NH2+]Cc1cccnc1)c1ccccc1CO2 ZINC000004628653 210234830 /nfs/dbraw/zinc/23/48/30/210234830.db2.gz GUAVXMUJVVEXBF-FQEVSTJZSA-N 0 1 346.386 3.551 1 0 EHAFMN CC(=O)c1c(O)c(C=O)c(O)c2c1O[C@@]1(CC2)CC[C@H]2C[C@@H]1C2(C)C ZINC000072107864 216009300 /nfs/dbraw/zinc/00/93/00/216009300.db2.gz OCTSMNQXIWNGHW-GZNWPSJOSA-N 0 1 344.407 3.633 1 0 EHAFMN COCc1cccc2nc(-c3[nH]nc4ncc(-c5cc[nH]c5)cc43)[nH]c21 ZINC000072177004 216066642 /nfs/dbraw/zinc/06/66/42/216066642.db2.gz TUJOCGINXRWCJT-UHFFFAOYSA-N 0 1 344.378 3.643 1 0 EHAFMN COCc1cccc2[nH]c(-c3n[nH]c4ncc(-c5cc[nH]c5)cc43)nc21 ZINC000072177004 216066644 /nfs/dbraw/zinc/06/66/44/216066644.db2.gz TUJOCGINXRWCJT-UHFFFAOYSA-N 0 1 344.378 3.643 1 0 EHAFMN CCOC(=O)Nc1ccc(NCc2c(C)cc(C)cc2C)nc1N ZINC000026752891 212533542 /nfs/dbraw/zinc/53/35/42/212533542.db2.gz LFMTVEAPTAOBRX-UHFFFAOYSA-N 0 1 328.416 3.770 1 0 EHAFMN CCN1CCN(C2=Nc3ccccc3N(C)c3cscc32)CC1 ZINC000078024477 217012261 /nfs/dbraw/zinc/01/22/61/217012261.db2.gz 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