smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCNCc1ccc(OCc2ccc(Cl)cc2)c(OC)c1 ZINC000008471483 518951898 /nfs/dbraw/zinc/95/18/98/518951898.db2.gz JQXGDTFXSBBLMP-UHFFFAOYSA-N 0 3 317.816 4.203 40 30 DIEBHN CC(C)Cc1ccc([C@H](C)CC2=CC[C@H](CN(C)C)C2=O)cc1 ZINC000001618761 519447637 /nfs/dbraw/zinc/44/76/37/519447637.db2.gz JDHYMWAEZLVCTP-OXQOHEQNSA-N 0 3 313.485 4.456 40 30 DIEBHN O/N=C1/CCC[C@H]1N(CCc1ccccc1)Cc1ccccc1 ZINC000100986900 563555365 /nfs/dbraw/zinc/55/53/65/563555365.db2.gz DAXFCZSUYWAQLH-GOBJLOIFSA-N 0 3 308.425 4.114 40 30 DIEBHN C=CCOc1ccc(CNCc2ccc(C)cc2)cc1OCC ZINC000007538018 563831908 /nfs/dbraw/zinc/83/19/08/563831908.db2.gz LCYJRPLAXAEIDU-UHFFFAOYSA-N 0 3 311.425 4.248 40 30 DIEBHN C=CCNCc1cccc(OC)c1OCc1ccc(Cl)cc1 ZINC000008495296 563835078 /nfs/dbraw/zinc/83/50/78/563835078.db2.gz XFXWIKUDOLJITA-UHFFFAOYSA-N 0 3 317.816 4.203 40 30 DIEBHN N#CC1CCC[C@](CCc2ccccc2)(c2ccccc2)C1=O ZINC000001564929 568412292 /nfs/dbraw/zinc/41/22/92/568412292.db2.gz CQZPUJPZJWTUIE-RXVVDRJESA-N 0 3 303.405 4.450 40 30 DIEBHN Cn1c([N-][NH+]=Cc2cccc3ccccc23)nc2ccccc21 ZINC000408649401 257228639 /nfs/dbraw/zinc/22/86/39/257228639.db2.gz DHLUZMYFNULGQM-DEDYPNTBSA-N 0 3 300.365 4.173 40 30 DIEBHN CCN(CC)CCOc1ccc(C(=O)/C=C\c2ccccc2)cc1 ZINC000004683496 520698115 /nfs/dbraw/zinc/69/81/15/520698115.db2.gz LZBQTJUASOHOGJ-GDNBJRDFSA-N 0 3 323.436 4.303 40 30 DIEBHN N#CC1C=Cc2c3ccccc3ccc2N1C(=O)c1ccccc1 ZINC000001621806 563288078 /nfs/dbraw/zinc/28/80/78/563288078.db2.gz YLUZVASKHQAJAO-QGZVFWFLSA-N 0 3 310.356 4.406 40 30 DIEBHN N#CC1C=Cc2c3ccccc3ccc2N1C(=O)c1ccccc1 ZINC000004958333 563328158 /nfs/dbraw/zinc/32/81/58/563328158.db2.gz YLUZVASKHQAJAO-KRWDZBQOSA-N 0 3 310.356 4.406 40 30 DIEBHN O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1N(Cc1ccccc1)Cc1ccccc1 ZINC000100971170 563633157 /nfs/dbraw/zinc/63/31/57/563633157.db2.gz KQJQNSLESJCQQO-RZJLRAQDSA-N 0 3 320.436 4.318 40 30 DIEBHN C=CCNCc1ccc(-c2ccc(Br)cc2C)o1 ZINC000020875927 182251661 /nfs/dbraw/zinc/25/16/61/182251661.db2.gz JEBTWLWBVFGNEG-UHFFFAOYSA-N 0 3 306.203 4.293 40 30 DIEBHN CN(CC[C@@](C#N)(CCC#N)c1ccccc1)Cc1ccccc1 ZINC000001870401 563296965 /nfs/dbraw/zinc/29/69/65/563296965.db2.gz PFGSRWKMSQVMCU-OAQYLSRUSA-N 0 3 317.436 4.274 40 30 DIEBHN CCN(CC)CC#CCO[C@H](C)n1cccc1-c1ccccc1 ZINC000005591563 563701598 /nfs/dbraw/zinc/70/15/98/563701598.db2.gz XNKSJPUMHUHYJT-GOSISDBHSA-N 0 3 310.441 4.035 40 30 DIEBHN N#CC1CCC[C@](CCc2ccccc2)(c2ccccc2)C1=O ZINC000001564931 568412257 /nfs/dbraw/zinc/41/22/57/568412257.db2.gz CQZPUJPZJWTUIE-NQIIRXRSSA-N 0 3 303.405 4.450 40 30 DIEBHN CN(C)C[C@@H]1CCC/C(=C\c2ccc(Cl)c(Cl)c2)C1=O ZINC000006003750 181304749 /nfs/dbraw/zinc/30/47/49/181304749.db2.gz XZHSEFMXDPDUKO-RPHSKFLZSA-N 0 3 312.240 4.308 40 30 DIEBHN CC(C)Cc1ccc([C@@H](C)CC2=CC[C@H](CN(C)C)C2=O)cc1 ZINC000001618760 519445362 /nfs/dbraw/zinc/44/53/62/519445362.db2.gz JDHYMWAEZLVCTP-OXJNMPFZSA-N 0 3 313.485 4.456 40 30 DIEBHN CC(C)Cc1ccc([C@H](C)CC2=CC[C@@H](CN(C)C)C2=O)cc1 ZINC000001618759 519447945 /nfs/dbraw/zinc/44/79/45/519447945.db2.gz JDHYMWAEZLVCTP-UZLBHIALSA-N 0 3 313.485 4.456 40 30 DIEBHN C=CCNCc1cc(Cl)c(OCc2cccs2)c(OC)c1 ZINC000007539909 563640637 /nfs/dbraw/zinc/64/06/37/563640637.db2.gz GGUGNQLIMNGXPV-UHFFFAOYSA-N 0 3 323.845 4.265 40 30 DIEBHN C[C@@H](N[C@@H]1CCCC[C@]1(O)C#Cc1ccccc1)c1ccccc1 ZINC000095951410 563822155 /nfs/dbraw/zinc/82/21/55/563822155.db2.gz AARQIPNIUYKDTQ-QIJUGHKUSA-N 0 3 319.448 4.063 40 30 DIEBHN CCN1c2ccccc2C[C@](C#N)(CCN(C)C)c2ccccc21 ZINC000005389807 181237942 /nfs/dbraw/zinc/23/79/42/181237942.db2.gz NMGNTQDDUWMBKZ-NRFANRHFSA-N 0 3 319.452 4.114 40 30 DIEBHN CN(C)CCC(=NNc1ccc(Cl)cc1)c1ccccc1 ZINC000005888789 181293284 /nfs/dbraw/zinc/29/32/84/181293284.db2.gz ARIUKNPHGWIPEH-LVZFUZTISA-N 0 3 301.821 4.108 40 30 DIEBHN Cc1nc2ccccc2c(N)c1C(=O)/C=C/c1ccc(F)cc1 ZINC000017031299 182069205 /nfs/dbraw/zinc/06/92/05/182069205.db2.gz UQEYSSZWNJSPKW-DHZHZOJOSA-N 0 3 306.340 4.161 40 30 DIEBHN C=CCNCc1ccc(-c2ccc(Br)c(C)c2)o1 ZINC000020875795 182251600 /nfs/dbraw/zinc/25/16/00/182251600.db2.gz XLWOFZXFRFZPJF-UHFFFAOYSA-N 0 3 306.203 4.293 40 30 DIEBHN N#CC(C(=O)CCc1nc2ccccc2[nH]1)c1ccccc1Cl ZINC000000408405 526504518 /nfs/dbraw/zinc/50/45/18/526504518.db2.gz MNWOTXIILZCRQM-ZDUSSCGKSA-N 0 3 323.783 4.025 40 30 DIEBHN ON=C1[C@@H]2CCC[C@H]1[C@H](c1ccccc1)N[C@H]2c1ccccc1 ZINC000005493407 181249361 /nfs/dbraw/zinc/24/93/61/181249361.db2.gz RIOCFBAWPXRPAZ-RDGPPVDQSA-N 0 3 306.409 4.319 40 30 DIEBHN C=CCNCc1cc(Cl)c(OCc2ccccc2)c(OC)c1 ZINC000008470346 518952390 /nfs/dbraw/zinc/95/23/90/518952390.db2.gz ZHNWFCIIFXZSCY-UHFFFAOYSA-N 0 3 317.816 4.203 40 30 DIEBHN C=CCNCc1ccc(OCc2ccccc2Cl)c(OC)c1 ZINC000008472133 518952861 /nfs/dbraw/zinc/95/28/61/518952861.db2.gz WYYPCPWFCFOXRE-UHFFFAOYSA-N 0 3 317.816 4.203 40 30 DIEBHN CN(C)C[C@H]1CCC/C(=C\c2ccc(Cl)c(Cl)c2)C1=O ZINC000006003752 181305106 /nfs/dbraw/zinc/30/51/06/181305106.db2.gz XZHSEFMXDPDUKO-YQCJOKCJSA-N 0 3 312.240 4.308 40 30 DIEBHN Cc1ccc(/C=C/C(=O)c2c(C)nc3ccccc3c2N)cc1 ZINC000017030812 182068857 /nfs/dbraw/zinc/06/88/57/182068857.db2.gz JSLGCVQKBMMCSP-VAWYXSNFSA-N 0 3 302.377 4.330 40 30 DIEBHN C=C(C)CN(CC)Cc1c(-c2ccccc2)nc2sccn21 ZINC000006564570 257231096 /nfs/dbraw/zinc/23/10/96/257231096.db2.gz MLJKNWKJJWXSFY-UHFFFAOYSA-N 0 3 311.454 4.461 40 30 DIEBHN N#CC(C(=O)COc1ccc2ccccc2c1)c1ccccc1 ZINC000216962170 257232708 /nfs/dbraw/zinc/23/27/08/257232708.db2.gz UJWAMAHWLYRQNT-LJQANCHMSA-N 0 3 301.345 4.095 40 30 DIEBHN N#CC(C(=O)COc1ccc2ccccc2c1)c1ccccc1 ZINC000216962151 257232801 /nfs/dbraw/zinc/23/28/01/257232801.db2.gz UJWAMAHWLYRQNT-IBGZPJMESA-N 0 3 301.345 4.095 40 30 DIEBHN CC(C)Cc1ccc([C@@H](C)CC2=CC[C@@H](CN(C)C)C2=O)cc1 ZINC000031821252 519446501 /nfs/dbraw/zinc/44/65/01/519446501.db2.gz JDHYMWAEZLVCTP-JXFKEZNVSA-N 0 3 313.485 4.456 40 30 DIEBHN CCCCC[C@H](CN(C)C)C(=O)/C=C/c1ccc(OC)cc1 ZINC000001574748 563285658 /nfs/dbraw/zinc/28/56/58/563285658.db2.gz OTANJPJTDDMPRE-GWKQRERASA-N 0 3 303.446 4.036 40 30 DIEBHN CCN(CC)CCOc1ccc(C(=O)/C=C/c2ccccc2)cc1 ZINC000016968903 520698854 /nfs/dbraw/zinc/69/88/54/520698854.db2.gz LZBQTJUASOHOGJ-XNTDXEJSSA-N 0 3 323.436 4.303 40 30 DIEBHN C[C@H](N[C@@H]1CCCC[C@@]1(O)C#Cc1ccccc1)c1ccccc1 ZINC000169410306 563889251 /nfs/dbraw/zinc/88/92/51/563889251.db2.gz AARQIPNIUYKDTQ-VLCRHTCISA-N 0 3 319.448 4.063 40 30 DIEBHN ON=C1[C@@H]2CCC[C@H]1[C@@H](c1ccccc1)N[C@H]2c1ccccc1 ZINC000005493405 181249304 /nfs/dbraw/zinc/24/93/04/181249304.db2.gz RIOCFBAWPXRPAZ-SEXKYXSUSA-N 0 3 306.409 4.319 40 30 DIEBHN CN(C)C[C@@H]1CCC/C(=C/c2ccc(Cl)c(Cl)c2)C1=O ZINC000001855945 563296257 /nfs/dbraw/zinc/29/62/57/563296257.db2.gz XZHSEFMXDPDUKO-FSBNRTBOSA-N 0 3 312.240 4.308 40 30 DIEBHN C=CCNCc1ccc(OCc2cccs2)c(OCC)c1 ZINC000007523770 563640474 /nfs/dbraw/zinc/64/04/74/563640474.db2.gz LBNHPWDWRNIZSH-UHFFFAOYSA-N 0 3 303.427 4.001 40 30 DIEBHN C[C@H](N[C@H]1CCCC[C@@]1(O)C#Cc1ccccc1)c1ccccc1 ZINC000169410342 563889292 /nfs/dbraw/zinc/88/92/92/563889292.db2.gz AARQIPNIUYKDTQ-YUXAGFNASA-N 0 3 319.448 4.063 40 30 DIEBHN N#CC1CCC[C@@](CCc2ccccc2)(c2ccccc2)C1=O ZINC000001564928 568412189 /nfs/dbraw/zinc/41/21/89/568412189.db2.gz CQZPUJPZJWTUIE-GHTZIAJQSA-N 0 3 303.405 4.450 40 30 DIEBHN CN(C)CCC(=NNc1ccc(Cl)cc1)c1ccccc1 ZINC000016953410 182066057 /nfs/dbraw/zinc/06/60/57/182066057.db2.gz ARIUKNPHGWIPEH-JZJYNLBNSA-N 0 3 301.821 4.108 40 30 DIEBHN CCCCC[C@@H](CN(C)C)C(=O)/C=C\c1ccc(OC)cc1 ZINC000017126408 520290962 /nfs/dbraw/zinc/29/09/62/520290962.db2.gz OTANJPJTDDMPRE-IFCKCIONSA-N 0 3 303.446 4.036 40 30 DIEBHN CCCCC[C@@H](CN(C)C)C(=O)/C=C/c1ccc(OC)cc1 ZINC000001574746 563285664 /nfs/dbraw/zinc/28/56/64/563285664.db2.gz OTANJPJTDDMPRE-WKOYGUFESA-N 0 3 303.446 4.036 40 30 DIEBHN C=CCN1[C@H](c2cccc(F)c2)C[C@]2(C)C(=O)CCCC[C@H]12 ZINC000212418436 563878710 /nfs/dbraw/zinc/87/87/10/563878710.db2.gz SLDFMMUJUQUEEF-LNLFQRSKSA-N 0 3 301.405 4.277 40 30 DIEBHN N#CC1CCC[C@@](CCc2ccccc2)(c2ccccc2)C1=O ZINC000001564930 568412268 /nfs/dbraw/zinc/41/22/68/568412268.db2.gz CQZPUJPZJWTUIE-WIYYLYMNSA-N 0 3 303.405 4.450 40 30 DIEBHN C=CCNCc1ccc(OCc2cccc(Cl)c2)c(OC)c1 ZINC000008471896 518953136 /nfs/dbraw/zinc/95/31/36/518953136.db2.gz DNEVJJPONZQBAI-UHFFFAOYSA-N 0 3 317.816 4.203 40 30 DIEBHN C=CCNCc1cccc(OC)c1OCc1ccccc1Cl ZINC000008495580 518955563 /nfs/dbraw/zinc/95/55/63/518955563.db2.gz ZZPPNFPSEHTWMX-UHFFFAOYSA-N 0 3 317.816 4.203 40 30 DIEBHN C=CCOc1c(Cl)cc(CNCc2ccccc2)cc1OC ZINC000008470157 519004757 /nfs/dbraw/zinc/00/47/57/519004757.db2.gz QKRXSFZDKGYLBG-UHFFFAOYSA-N 0 3 317.816 4.203 40 30 DIEBHN CCCCC[C@H](CN(C)C)C(=O)/C=C\c1ccc(OC)cc1 ZINC000017126411 520311886 /nfs/dbraw/zinc/31/18/86/520311886.db2.gz OTANJPJTDDMPRE-VWILAXROSA-N 0 3 303.446 4.036 40 30 DIEBHN N#CC(C(=O)CCc1nc2ccccc2[nH]1)c1ccccc1Cl ZINC000000408404 563252084 /nfs/dbraw/zinc/25/20/84/563252084.db2.gz MNWOTXIILZCRQM-CYBMUJFWSA-N 0 3 323.783 4.025 40 30 DIEBHN O/N=C1/CCC[C@@H]1N(CCc1ccccc1)Cc1ccccc1 ZINC000100986902 563555358 /nfs/dbraw/zinc/55/53/58/563555358.db2.gz DAXFCZSUYWAQLH-LCPUNJGISA-N 0 3 308.425 4.114 40 30 DIEBHN CCN(CC)CC#CCO[C@@H](C)n1cccc1-c1ccccc1 ZINC000005591562 563701551 /nfs/dbraw/zinc/70/15/51/563701551.db2.gz XNKSJPUMHUHYJT-SFHVURJKSA-N 0 3 310.441 4.035 40 30 DIEBHN CCN1c2ccccc2C[C@@](C#N)(CCN(C)C)c2ccccc21 ZINC000001565843 568412259 /nfs/dbraw/zinc/41/22/59/568412259.db2.gz NMGNTQDDUWMBKZ-OAQYLSRUSA-N 0 3 319.452 4.114 40 30 DIEBHN N#Cc1cccc(CN2CC[C@H](c3nc4ccccc4s3)C2)c1 ZINC000049168918 560084897 /nfs/dbraw/zinc/08/48/97/560084897.db2.gz PNLDYHAKWSLQLI-INIZCTEOSA-N 0 3 319.433 4.157 40 30 biogenic,in-vitro DIEBHN CN(C)C[C@H]1CCC/C(=C/c2ccc(Cl)c(Cl)c2)C1=O ZINC000001855940 563296380 /nfs/dbraw/zinc/29/63/80/563296380.db2.gz XZHSEFMXDPDUKO-LLBKUYECSA-N 0 3 312.240 4.308 40 30 DIEBHN CN(CC[C@](C#N)(CCC#N)c1ccccc1)Cc1ccccc1 ZINC000005599781 563330480 /nfs/dbraw/zinc/33/04/80/563330480.db2.gz PFGSRWKMSQVMCU-NRFANRHFSA-N 0 3 317.436 4.274 40 30 DIEBHN