smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1cc(-c2ccc3c4ccccc4n(C)c3c2)c2ccccc21 ZINC000001629570 180881106 /nfs/dbraw/zinc/88/11/06/180881106.db2.gz BDOGIKCYHCKIKI-UHFFFAOYSA-N 0 0 310.400 5.490 1 10 DKCFRN Cc1ccccc1/N=N\c1ccc(NC(=O)c2ccco2)c(C)c1 ZINC000003896978 181054256 /nfs/dbraw/zinc/05/42/56/181054256.db2.gz RDQWQMVBBQKHGH-DQRAZIAOSA-N 0 0 319.364 5.564 1 10 DKCFRN C1=C[C@H]2c3cc(-c4ccccc4)ccc3N[C@@H](c3cccnc3)[C@H]2C1 ZINC000004168280 181080853 /nfs/dbraw/zinc/08/08/53/181080853.db2.gz XDRGSACBQCKLIK-QTEQDKRBSA-N 0 0 324.427 5.575 1 10 DKCFRN C1=C[C@H]2c3cc(-c4ccccc4)ccc3N[C@@H](c3cccnc3)[C@@H]2C1 ZINC000004168286 181080845 /nfs/dbraw/zinc/08/08/45/181080845.db2.gz XDRGSACBQCKLIK-VIZSFHNOSA-N 0 0 324.427 5.575 1 10 DKCFRN C1=C[C@H]2c3cc(-c4ccccc4)ccc3N[C@@H](c3ccncc3)[C@H]2C1 ZINC000004168300 181080962 /nfs/dbraw/zinc/08/09/62/181080962.db2.gz PQRRGKFDUQSERQ-QTEQDKRBSA-N 0 0 324.427 5.575 1 10 DKCFRN C1=C[C@H]2c3cc(-c4ccccc4)ccc3N[C@@H](c3ccncc3)[C@@H]2C1 ZINC000004168305 181080958 /nfs/dbraw/zinc/08/09/58/181080958.db2.gz PQRRGKFDUQSERQ-VIZSFHNOSA-N 0 0 324.427 5.575 1 10 DKCFRN COc1ccc(-c2n[nH]cc2N=Nc2cc(C)cc(C)c2)cc1 ZINC000005625877 181265288 /nfs/dbraw/zinc/26/52/88/181265288.db2.gz DDRFAYPMWRMIPL-MRCUWXFGSA-N 0 0 306.369 5.118 1 10 DKCFRN Nc1nc(-c2ccccc2)c(/N=N\c2ccccc2Cl)s1 ZINC000005773966 181282942 /nfs/dbraw/zinc/28/29/42/181282942.db2.gz PCNJSARSIUDICD-VXPUYCOJSA-N 0 0 314.801 5.461 1 10 DKCFRN c1ccc(N=NNc2ccc(-c3nc4ccccc4o3)cc2)nc1 ZINC000005940187 181298714 /nfs/dbraw/zinc/29/87/14/181298714.db2.gz OAZAHICFRLZOFC-UHFFFAOYSA-N 0 0 315.336 5.001 1 10 DKCFRN CCN1c2ccccc2C(=NN=c2ccc3ccccc3[nH]2)C1=O ZINC000006226172 181321128 /nfs/dbraw/zinc/32/11/28/181321128.db2.gz XGWKBJCMGQNSHV-DQRAZIAOSA-N 0 0 316.364 5.330 1 10 DKCFRN Cc1c(/C=C/c2ccnc3ccccc23)ccc(N(C)C)c1C ZINC000013220945 563379653 /nfs/dbraw/zinc/37/96/53/563379653.db2.gz BOHNKFWQJRVQCE-MDZDMXLPSA-N 0 0 302.421 5.088 1 10 DKCFRN CC(C)c1cc2c(c(O)c1O)CC1=CCCC(C)(C)[C@@H]1CC2 ZINC000014515123 290941023 /nfs/dbraw/zinc/94/10/23/290941023.db2.gz ZSBGZCORDLYKJB-QGZVFWFLSA-N 0 0 300.442 5.073 1 10 biogenic,in-vitro DKCFRN CCCC/C=C\CCCCCCCCCc1cccc(O)c1O ZINC000014639241 290941492 /nfs/dbraw/zinc/94/14/92/290941492.db2.gz WXZPKABXYFJVLD-WAYWQWQTSA-N 0 0 318.501 6.508 1 10 biogenic,in-vitro DKCFRN CC(C)c1c(O)c(O)cc2c1CC[C@@H]1C(C)(C)CCC[C@]21C ZINC000014768519 290940943 /nfs/dbraw/zinc/94/09/43/290940943.db2.gz QBIVWQLRWPGBLK-OXQOHEQNSA-N 0 0 302.458 5.251 1 10 biogenic,in-vitro DKCFRN CCc1nc2cc(NN=C3C(=O)C=Cc4ccccc43)ccc2[nH]1 ZINC000017953401 182088105 /nfs/dbraw/zinc/08/81/05/182088105.db2.gz CDMBPCSJABTNNV-GHVJWSGMSA-N 0 0 316.364 5.400 1 10 DKCFRN Cc1nc2cc(NN=C3C(=O)C=Cc4ccccc43)ccc2[nH]1 ZINC000018011380 182089551 /nfs/dbraw/zinc/08/95/51/182089551.db2.gz GFVLBOGSQWCHGO-QURGRASLSA-N 0 0 302.337 5.146 1 10 DKCFRN O=c1c2cccc3ccc4cccc(c4c32)c1=NNc1ccccc1 ZINC000018082749 182092868 /nfs/dbraw/zinc/09/28/68/182092868.db2.gz MCPAEXGESWMYTD-VHXPQNKSSA-N 0 0 322.367 6.705 1 10 DKCFRN Oc1ccc([C@H]2Nc3ccc4ccccc4c3[C@@H]3C=CC[C@H]32)cc1 ZINC000020533957 182228033 /nfs/dbraw/zinc/22/80/33/182228033.db2.gz FKDPHIMUUUUBNE-WOIUINJBSA-N 0 0 313.400 5.372 1 10 DKCFRN Oc1ccc([C@H]2Nc3ccc4ccccc4c3[C@H]3C=CC[C@H]32)cc1 ZINC000020533958 182227926 /nfs/dbraw/zinc/22/79/26/182227926.db2.gz FKDPHIMUUUUBNE-NNMXDRDESA-N 0 0 313.400 5.372 1 10 DKCFRN CN(C)c1ccc(/C=C/c2cc(Cl)nc3ccccc23)cc1 ZINC000036381120 182820948 /nfs/dbraw/zinc/82/09/48/182820948.db2.gz NTCCSORUTSXYMZ-JXMROGBWSA-N 0 0 308.812 5.125 1 10 DKCFRN Clc1ccc(/N=N/C=C2\CCCN2Cc2ccccc2)cc1 ZINC000040402374 183061492 /nfs/dbraw/zinc/06/14/92/183061492.db2.gz ITWVFFICVAIDDK-KXNKKEQVSA-N 0 0 311.816 5.561 1 10 DKCFRN CC1(C)CCc2c3nc4ccccc4nc3c3ccccc3c2O1 ZINC000040466526 183072724 /nfs/dbraw/zinc/07/27/24/183072724.db2.gz FZDDZFZNAODGER-UHFFFAOYSA-N 0 0 314.388 5.040 1 10 DKCFRN CC(C)=CCc1c(=O)c2ccccc2c2nc3ccccc3[nH]c1-2 ZINC000040640163 183113233 /nfs/dbraw/zinc/11/32/33/183113233.db2.gz HUJGFZRWKWRIEH-UHFFFAOYSA-N 0 0 314.388 5.151 1 10 DKCFRN CN1C=C(/N=N/c2ccc(Cl)c(C(F)(F)F)c2)CCC1 ZINC000040916744 183147989 /nfs/dbraw/zinc/14/79/89/183147989.db2.gz CWMNDQNJWQDECS-VHEBQXMUSA-N 0 0 303.715 5.010 1 10 DKCFRN CN1c2ccccc2C(C)(C)/C1=C/N=N/c1ccc(Cl)cc1 ZINC000040951653 183150533 /nfs/dbraw/zinc/15/05/33/183150533.db2.gz ZFHDFPPEGDPOSF-WIQPNEMMSA-N 0 0 311.816 5.693 1 10 DKCFRN CC(C)=C(c1ccncc1)c1ccc(-c2ccc(O)c(O)c2)cc1 ZINC000053313825 581091830 /nfs/dbraw/zinc/09/18/30/581091830.db2.gz STFAHYUUOLTNDD-UHFFFAOYSA-N 0 0 317.388 5.002 1 10 DKCFRN CN(C)c1ccc(/C=C\c2ccc3ccccc3n2)c(Cl)c1 ZINC000064585878 184301152 /nfs/dbraw/zinc/30/11/52/184301152.db2.gz ZTDMQWKGKQMZIS-YFHOEESVSA-N 0 0 308.812 5.125 1 10 DKCFRN CN(C)c1ccc(/C=C/C=C/c2ccnc3ccccc23)cc1 ZINC000072104629 191037060 /nfs/dbraw/zinc/03/70/60/191037060.db2.gz KSEFXZWTAXCYMY-FCXRPNKRSA-N 0 0 300.405 5.027 1 10 DKCFRN Cn1ccc2c1c1c(cc2-c2cncc3ccccc32)[C@H]2CC[C@@H]1C2 ZINC000072138553 191047970 /nfs/dbraw/zinc/04/79/70/191047970.db2.gz WFQNJMPACDTFHK-LSDHHAIUSA-N 0 0 324.427 5.758 1 10 DKCFRN Cn1ccc2c1c1c(cc2-c2cncc3ccccc32)[C@@H]2CC[C@H]1C2 ZINC000072138554 191047673 /nfs/dbraw/zinc/04/76/73/191047673.db2.gz WFQNJMPACDTFHK-CABCVRRESA-N 0 0 324.427 5.758 1 10 DKCFRN CN(C)c1ccc(/C=C/c2ccc(-c3cccs3)s2)cc1 ZINC000072173486 191069425 /nfs/dbraw/zinc/06/94/25/191069425.db2.gz JHWLKZSAMCUIHP-JXMROGBWSA-N 0 0 311.475 5.713 1 10 DKCFRN Brc1ccc(/N=N/c2c[nH]c3ccccc23)cc1 ZINC000072177086 191070506 /nfs/dbraw/zinc/07/05/06/191070506.db2.gz LKRUGAQEOHAAIQ-ISLYRVAYSA-N 0 0 300.159 5.346 1 10 DKCFRN COc1ccc(-c2n[nH]cc2N=Nc2cc(C)cc(C)c2)cc1 ZINC000101644482 193831287 /nfs/dbraw/zinc/83/12/87/193831287.db2.gz DDRFAYPMWRMIPL-QZQOTICOSA-N 0 0 306.369 5.118 1 10 DKCFRN C/C(=C\c1ccccc1F)C1Nc2cccc3cccc(c32)N1 ZINC000036380517 182820251 /nfs/dbraw/zinc/82/02/51/182820251.db2.gz RLELYBMUZDNQPW-OUKQBFOZSA-N 0 0 304.368 5.246 3 10 DKCFRN