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]1CCc2sc(C(=O)N=NC3C(=O)Nc4ccccc43)cc2C1 ZINC000101813009 219166191 /nfs/dbraw/zinc/16/61/91/219166191.db2.gz IDTLLEGPJGIDAJ-KWDUWWDHSA-N 0 0 339.420 4.984 1 10 EJCFRN Clc1ccsc1C1=NN[C@H](c2ccc(N3CCCCC3)cc2)C1 ZINC000103221539 219271382 /nfs/dbraw/zinc/27/13/82/219271382.db2.gz IFJMCLFXJCIPHS-INIZCTEOSA-N 0 0 345.899 4.831 1 10 EJCFRN CC(C)C[C@@H]1CC(c2ccc(O)c(O)c2)=Cc2cc(O)c(O)cc21 ZINC000085569229 291010914 /nfs/dbraw/zinc/01/09/14/291010914.db2.gz KPKXCNXOVWARGY-CQSZACIVSA-N 0 0 326.392 4.583 1 10 biogenic,in-vitro EJCFRN CCC(=O)N[C@H](c1cccs1)c1cc(Cl)c2ccccc2c1O ZINC000036380902 213091681 /nfs/dbraw/zinc/09/16/81/213091681.db2.gz NKXLLPDAZXCERI-KRWDZBQOSA-N 0 0 345.851 4.876 3 10 EJCFRN O=C1c2ccccc2-c2nnc(-c3ccccc3)c(Cc3ccccc3)c21 ZINC000013743542 211628959 /nfs/dbraw/zinc/62/89/59/211628959.db2.gz QBGASZYETNGMQF-UHFFFAOYSA-N 0 0 348.405 4.946 1 10 EJCFRN Cc1c(CNc2ccc(C)cc2)oc2c1C(=O)C(=O)c1ccccc1-2 ZINC000169353729 206553619 /nfs/dbraw/zinc/55/36/19/206553619.db2.gz DOATYJCCGMWGDT-UHFFFAOYSA-N 0 0 331.371 4.555 1 10 EJCFRN CN(C)c1ccc([C@H]2CC(c3cccnc3)=NN2c2ccccc2)cc1 ZINC000103202549 219269148 /nfs/dbraw/zinc/26/91/48/219269148.db2.gz GQZWWRMRSOPDBC-JOCHJYFZSA-N 0 0 342.446 4.503 1 10 EJCFRN Clc1ccsc1C1=NN[C@@H](c2ccc(N3CCCCC3)cc2)C1 ZINC000103221541 219271373 /nfs/dbraw/zinc/27/13/73/219271373.db2.gz IFJMCLFXJCIPHS-MRXNPFEDSA-N 0 0 345.899 4.831 1 10 EJCFRN CC1=C(Cc2cccc(O)c2O)[C@@]2(C)CC[C@H](O)C(C)(C)[C@@H]2CC1 ZINC000026168682 202140081 /nfs/dbraw/zinc/14/00/81/202140081.db2.gz NOJVVZWPWGZSPV-BBTUJRGHSA-N 0 0 330.468 4.554 1 10 EJCFRN C/C=C/c1cc2c(C)c(-c3cc(O)c(O)c(OC)c3)oc2c(OC)c1 ZINC000014615965 291010012 /nfs/dbraw/zinc/01/00/12/291010012.db2.gz GXDWYPLNTDWCCT-AATRIKPKSA-N 0 0 340.375 4.870 1 10 biogenic,in-vitro EJCFRN CN(C)c1ccc(/C=C/c2cccc(I)c2)cc1 ZINC000038260631 213206445 /nfs/dbraw/zinc/20/64/45/213206445.db2.gz HGAUMLIZSZITJD-VOTSOKGWSA-N 0 0 349.215 4.528 1 10 EJCFRN CN(C)c1ccc([C@@H]2CC(c3ccncc3)=NN2c2ccccc2)cc1 ZINC000103221765 204067642 /nfs/dbraw/zinc/06/76/42/204067642.db2.gz DPEVQSMNWZOTQE-QFIPXVFZSA-N 0 0 342.446 4.503 1 10 EJCFRN COc1cc(/C=C/c2cc(O)c(O)c(C(C)(C)C)c2)cc(OC)c1 ZINC000098084311 219081052 /nfs/dbraw/zinc/08/10/52/219081052.db2.gz KZMAGELAMICPQD-VOTSOKGWSA-N 0 0 328.408 4.583 1 10 EJCFRN COc1ccc(N(C)Cc2ccc3c(c2)C=CC(C)(C)O3)cc1OC ZINC000073158671 216358448 /nfs/dbraw/zinc/35/84/48/216358448.db2.gz DSUWXUILGOCUQF-UHFFFAOYSA-N 0 0 339.435 4.524 1 10 EJCFRN Cc1c(CNc2cccc(C)c2)oc2c1C(=O)C(=O)c1ccccc1-2 ZINC000169353734 226550718 /nfs/dbraw/zinc/55/07/18/226550718.db2.gz NKHICIPDXXAWCZ-UHFFFAOYSA-N 0 0 331.371 4.555 1 10 EJCFRN O=[N+]([O-])c1cccc2nc3ccccc3c(NCc3ccccc3)c21 ZINC000028754676 202177206 /nfs/dbraw/zinc/17/72/06/202177206.db2.gz CBRVCDIPAJTULE-UHFFFAOYSA-N 0 0 329.359 4.908 1 10 EJCFRN O=C1N=c2ccccc2=C1NNc1c(F)c(F)c(F)c(F)c1F ZINC000102846208 204051890 /nfs/dbraw/zinc/05/18/90/204051890.db2.gz CVPMFEJGUOBQAT-QURGRASLSA-N 0 0 327.212 4.984 1 10 EJCFRN COc1cccc([C@H]2Nc3ccc(C(C)=O)cc3[C@H]3C=CC[C@@H]32)c1OC ZINC000012380181 211361743 /nfs/dbraw/zinc/36/17/43/211361743.db2.gz PFQLKUOLASFGDB-QYWGDWMGSA-N 0 0 349.430 4.733 1 10 EJCFRN O=C1N=c2ccccc2=C1NNc1ncnc2c3ccccc3oc21 ZINC000102701939 219223517 /nfs/dbraw/zinc/22/35/17/219223517.db2.gz YWWKVXLUTGCJAZ-FCQUAONHSA-N 0 0 329.319 4.978 1 10 EJCFRN O=C1N=c2ccccc2=C1NNc1c(F)c(F)c(F)c(F)c1F ZINC000102846206 219235269 /nfs/dbraw/zinc/23/52/69/219235269.db2.gz CVPMFEJGUOBQAT-DQRAZIAOSA-N 0 0 327.212 4.984 1 10 EJCFRN Cc1cc(C2=NN[C@@H](c3ccc(N4CCCCC4)cc3)C2)c(C)s1 ZINC000103223403 219271368 /nfs/dbraw/zinc/27/13/68/219271368.db2.gz DBYMXPIIDJSMRI-LJQANCHMSA-N 0 0 339.508 4.794 1 10 EJCFRN Cc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1ccc(Cl)cc1 ZINC000103225950 219272113 /nfs/dbraw/zinc/27/21/13/219272113.db2.gz ABOHKJIFAQARLX-UHFFFAOYSA-N 0 0 340.858 4.732 1 10 EJCFRN COc1ccc2c(c1)[C@]1(CC=C(C)C)CCN(C)[C@@H]1N2CC=C(C)C ZINC000040379298 213294510 /nfs/dbraw/zinc/29/45/10/213294510.db2.gz ONFAZZRKNWUZAY-YADHBBJMSA-N 0 0 340.511 4.737 1 10 EJCFRN Nc1cc(CO)cc(Nc2c3ccccc3nc3c(Cl)cccc32)c1 ZINC000027525185 202156610 /nfs/dbraw/zinc/15/66/10/202156610.db2.gz YCYFYKSQGGZAFE-UHFFFAOYSA-N 0 0 349.821 4.860 1 10 EJCFRN CCC(=O)N[C@@H](c1cccs1)c1cc(Cl)c2ccccc2c1O ZINC000036388617 213093715 /nfs/dbraw/zinc/09/37/15/213093715.db2.gz NKXLLPDAZXCERI-QGZVFWFLSA-N 0 0 345.851 4.876 3 10 EJCFRN COc1ccc(/N=N\c2nc3ccc(Br)cc3n2C)cc1 ZINC000018038292 211978357 /nfs/dbraw/zinc/97/83/57/211978357.db2.gz FZNBIBWHUXFOMF-HNENSFHCSA-N 0 0 345.200 4.760 1 10 EJCFRN CC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1cccc([N+](=O)[O-])c1)N2 ZINC000012380179 211361430 /nfs/dbraw/zinc/36/14/30/211361430.db2.gz XGFMWJAYWCXIGY-ABSDTBQOSA-N 0 0 334.375 4.624 1 10 EJCFRN O=C([O-])COc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000026848094 202148470 /nfs/dbraw/zinc/14/84/70/202148470.db2.gz LOQRRKOWZQQCAP-UHFFFAOYSA-N 0 0 344.370 4.595 1 10 EJCFRN COC(=O)c1cc(-n2c(-c3ccccc3)cc3c2CCCC3)ccc1O ZINC000039194355 202411451 /nfs/dbraw/zinc/41/14/51/202411451.db2.gz LDAFHPHKHYQCIE-UHFFFAOYSA-N 0 0 347.414 4.515 1 10 EJCFRN CC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cccc([N+](=O)[O-])c1)N2 ZINC000001206803 563379175 /nfs/dbraw/zinc/37/91/75/563379175.db2.gz XGFMWJAYWCXIGY-SQGPQFPESA-N 0 0 334.375 4.624 1 10 EJCFRN COc1cccc([C@H]2Nc3ccc(C(C)=O)cc3[C@@H]3C=CC[C@@H]32)c1OC ZINC000000972027 209696909 /nfs/dbraw/zinc/69/69/09/209696909.db2.gz PFQLKUOLASFGDB-XFQAVAEZSA-N 0 0 349.430 4.733 1 10 EJCFRN CC(=O)N[C@@H](c1ccccc1)c1c2c(ccc1O)oc1ccccc12 ZINC000072170921 216062151 /nfs/dbraw/zinc/06/21/51/216062151.db2.gz VDEGJEFQCGVAIH-NRFANRHFSA-N 0 0 331.371 4.517 1 10 EJCFRN CNC(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000005140927 210397851 /nfs/dbraw/zinc/39/78/51/210397851.db2.gz VZCFVDFGLKRPNA-UHFFFAOYSA-N 0 0 342.402 4.883 1 10 EJCFRN COc1cccc(N[C@H](c2cccc(C)c2O)[C@@H]2CCCCC2=O)c1 ZINC000066251525 215027176 /nfs/dbraw/zinc/02/71/76/215027176.db2.gz YRAMYGHNHGGDSB-XLIONFOSSA-N 0 0 339.435 4.622 1 10 EJCFRN Clc1ccc(C2=NN[C@H](c3ccc(N4CCCCC4)cc3)C2)s1 ZINC000103221544 219271314 /nfs/dbraw/zinc/27/13/14/219271314.db2.gz OTMXWEBSYOQBTM-HNNXBMFYSA-N 0 0 345.899 4.831 1 10 EJCFRN COc1ccc(C2=NC(=O)/C(=C/c3ccc4ccccc4c3)S2)cc1 ZINC000084758130 217642326 /nfs/dbraw/zinc/64/23/26/217642326.db2.gz FKRIMJVQTVUJFA-UYRXBGFRSA-N 0 0 345.423 4.910 1 10 EJCFRN COc1cccc(N[C@@H](c2cccc(C)c2O)[C@@H]2CCCCC2=O)c1 ZINC000066251524 215027197 /nfs/dbraw/zinc/02/71/97/215027197.db2.gz YRAMYGHNHGGDSB-YLJYHZDGSA-N 0 0 339.435 4.622 1 10 EJCFRN COc1cccc(N[C@H](c2cccc(C)c2O)[C@H]2CCCCC2=O)c1 ZINC000066251527 215027284 /nfs/dbraw/zinc/02/72/84/215027284.db2.gz YRAMYGHNHGGDSB-PXNSSMCTSA-N 0 0 339.435 4.622 1 10 EJCFRN Cn1c2ccccc2c2c1CC[C@@H](CCCOc1ccc(N)cc1)C2 ZINC000027310790 212552265 /nfs/dbraw/zinc/55/22/65/212552265.db2.gz DDCISLCPYNYVEX-MRXNPFEDSA-N 0 0 334.463 4.725 1 10 EJCFRN Cc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1cccc(Cl)c1 ZINC000103225947 204067530 /nfs/dbraw/zinc/06/75/30/204067530.db2.gz UDWPNWGFSDYVPQ-UHFFFAOYSA-N 0 0 340.858 4.732 1 10 EJCFRN CC(C)c1c(O)c(O)c2c(c1O)C(=O)C[C@H]1C(C)(C)CCC[C@]21C ZINC000014774456 560226142 /nfs/dbraw/zinc/22/61/42/560226142.db2.gz DECBSGPKFYQQFD-YUNKPMOVSA-N 0 0 332.440 4.597 1 10 biogenic,in-vitro EJCFRN CC(=O)N[C@H](c1ccccc1)c1c2c(ccc1O)oc1ccccc12 ZINC000072170922 203181277 /nfs/dbraw/zinc/18/12/77/203181277.db2.gz VDEGJEFQCGVAIH-OAQYLSRUSA-N 0 0 331.371 4.517 1 10 EJCFRN CN(C)c1ccc([C@H]2CC(c3ccccn3)=NN2c2ccccc2)cc1 ZINC000103202545 219269797 /nfs/dbraw/zinc/26/97/97/219269797.db2.gz PPIRJARGIKDFBJ-JOCHJYFZSA-N 0 0 342.446 4.503 1 10 EJCFRN C/C(=C\c1ccc2c(c1)OCO2)C1Nc2cccc3cccc(c32)N1 ZINC000036380478 213092153 /nfs/dbraw/zinc/09/21/53/213092153.db2.gz WSYIBONNGXXSLW-JLHYYAGUSA-N 0 0 330.387 4.836 3 10 EJCFRN CCOC(=O)c1n[nH]c(-c2ccc(F)cc2)c1N=Nc1ccccc1 ZINC000103216144 204067137 /nfs/dbraw/zinc/06/71/37/204067137.db2.gz WSGMGXOIKRNIDK-LSDHQDQOSA-N 0 0 338.342 4.808 1 10 EJCFRN COc1cc2ncnc(/N=N/c3ccc(F)c(Cl)c3)c2cc1OC ZINC000012341531 211353022 /nfs/dbraw/zinc/35/30/22/211353022.db2.gz NGTVEVLNKYECME-QURGRASLSA-N 0 0 346.749 4.855 1 10 EJCFRN C[C@@H]1CCc2sc(C(=O)N=NC3C(=O)Nc4ccccc43)cc2C1 ZINC000101813001 219166066 /nfs/dbraw/zinc/16/60/66/219166066.db2.gz IDTLLEGPJGIDAJ-OLOQPLSPSA-N 0 0 339.420 4.984 1 10 EJCFRN CC1=CC(=NNc2ccc(Cl)cc2)C=C(CN2CCOCC2)C1=O ZINC000102653414 219218901 /nfs/dbraw/zinc/21/89/01/219218901.db2.gz NUQHIMKPLURKFY-MRCUWXFGSA-N 0 0 345.830 4.602 1 10 EJCFRN CN(C)c1ccc([C@@H]2CC(c3ccccn3)=NN2c2ccccc2)cc1 ZINC000103202543 219269151 /nfs/dbraw/zinc/26/91/51/219269151.db2.gz PPIRJARGIKDFBJ-QFIPXVFZSA-N 0 0 342.446 4.503 1 10 EJCFRN COc1ccc2c(c1)[C@@]1(CC=C(C)C)CCN(C)[C@@H]1N2CC=C(C)C ZINC000040379299 213295022 /nfs/dbraw/zinc/29/50/22/213295022.db2.gz ONFAZZRKNWUZAY-FGZHOGPDSA-N 0 0 340.511 4.737 1 10 EJCFRN Nc1ccc(Nc2nc(-c3cccc(F)c3)nc3ccc(F)cc32)cc1 ZINC000072114358 203163896 /nfs/dbraw/zinc/16/38/96/203163896.db2.gz GAMWDROATZSSHI-UHFFFAOYSA-N 0 0 348.356 4.901 1 10 EJCFRN Clc1ccccc1N1CCN(/C=C/N=N/c2ccccc2)CC1 ZINC000040845172 132407626 /nfs/dbraw/zinc/40/76/26/132407626.db2.gz MBOGVAUPMRJKCV-CMSHASNNSA-N 0 0 326.831 4.717 1 10 EJCFRN Cc1[nH]c2ccccc2c1/N=N/c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000101857880 219167892 /nfs/dbraw/zinc/16/78/92/219167892.db2.gz MHIANZCPSGPKQH-GHVJWSGMSA-N 0 0 345.406 4.690 1 10 EJCFRN Cc1cc(C2=NN[C@H](c3ccc(N4CCCCC4)cc3)C2)c(C)s1 ZINC000103223399 219271012 /nfs/dbraw/zinc/27/10/12/219271012.db2.gz DBYMXPIIDJSMRI-IBGZPJMESA-N 0 0 339.508 4.794 1 10 EJCFRN Cc1cc(-c2nnc3n2CCCCCCC3)c(C)n1-c1ccccc1 ZINC000103225994 204067523 /nfs/dbraw/zinc/06/75/23/204067523.db2.gz QIXVBFXXNVSMEI-UHFFFAOYSA-N 0 0 334.467 4.859 1 10 EJCFRN CC(C)n1c2ccccc2c2c1C(=O)c1c3ccccc3ncc1C2=O ZINC000084759409 217643350 /nfs/dbraw/zinc/64/33/50/217643350.db2.gz GINCVTJVWMWQER-UHFFFAOYSA-N 0 0 340.382 4.546 1 10 EJCFRN COC(=O)c1ccc([C@H]2Nc3c(C)cc(C)cc3[C@H]3C=CC[C@H]32)cc1 ZINC000003636245 210070172 /nfs/dbraw/zinc/07/01/72/210070172.db2.gz XXPNVELGKOEDDE-WAOWUJCRSA-N 0 0 333.431 4.917 1 10 EJCFRN CN(C)c1ccc([C@@H]2CC(c3cccnc3)=NN2c2ccccc2)cc1 ZINC000103202547 219269784 /nfs/dbraw/zinc/26/97/84/219269784.db2.gz GQZWWRMRSOPDBC-QFIPXVFZSA-N 0 0 342.446 4.503 1 10 EJCFRN CN(C)c1ccc([C@H]2CC(c3ccncc3)=NN2c2ccccc2)cc1 ZINC000103221768 219271252 /nfs/dbraw/zinc/27/12/52/219271252.db2.gz DPEVQSMNWZOTQE-JOCHJYFZSA-N 0 0 342.446 4.503 1 10 EJCFRN CC1=C(Cc2cccc(O)c2O)[C@@]2(C)CC[C@H](O)C(C)(C)[C@H]2CC1 ZINC000026168686 202139940 /nfs/dbraw/zinc/13/99/40/202139940.db2.gz NOJVVZWPWGZSPV-LVCYWYKZSA-N 0 0 330.468 4.554 1 10 EJCFRN Cc1ccc(NC(=O)c2cc3cc(C)c4ccccc4c3oc2=O)cc1 ZINC000073386633 216382449 /nfs/dbraw/zinc/38/24/49/216382449.db2.gz CUOLTBHVQFTORE-UHFFFAOYSA-N 0 0 343.382 4.815 1 10 EJCFRN Clc1ccc(C2=NN[C@@H](c3ccc(N4CCCCC4)cc3)C2)s1 ZINC000103221546 204068023 /nfs/dbraw/zinc/06/80/23/204068023.db2.gz OTMXWEBSYOQBTM-OAHLLOKOSA-N 0 0 345.899 4.831 1 10 EJCFRN COc1cc2c(cc1C)NC(=O)/C2=C/c1c(Cl)[nH]c2ccccc12 ZINC000006019196 210578662 /nfs/dbraw/zinc/57/86/62/210578662.db2.gz LOMPIJBZOZLSKL-RIYZIHGNSA-N 0 0 338.794 4.631 1 10 EJCFRN