smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1n[nH]c(N)c1/N=N\c1ccccc1F ZINC000102760305 181773424 /nfs/dbraw/zinc/77/34/24/181773424.db2.gz MHCSFMGVRGGIQV-YPKPFQOOSA-N 0 0 220.211 2.129 1 10 BECFRN Oc1ccc(Oc2ccc(O)c(O)c2)cc1O ZINC000064526426 183277463 /nfs/dbraw/zinc/27/74/63/183277463.db2.gz OEJQEJBKJINOFJ-UHFFFAOYSA-N 0 0 234.207 2.301 1 10 BECFRN CC1=NNC(=O)/C1=C/c1c[nH]c2ccccc12 ZINC000102906220 187291308 /nfs/dbraw/zinc/29/13/08/187291308.db2.gz MBDYCIWVVQVJPF-IZZDOVSWSA-N 0 0 225.251 2.057 1 10 BECFRN Oc1ccc2c(ncn2-c2ccccc2)c1O ZINC000003832355 183284345 /nfs/dbraw/zinc/28/43/45/183284345.db2.gz SMKKNSYFQFENDV-UHFFFAOYSA-N 0 0 226.235 2.437 1 10 BECFRN COc1cc2c(cc1O)-c1nccc(C)c1C2=O ZINC000006071996 175022374 /nfs/dbraw/zinc/02/23/74/175022374.db2.gz MAADJTUAJPSECP-UHFFFAOYSA-N 0 0 241.246 2.316 1 10 BECFRN Cc1cccc(/N=N\c2c(N)n[nH]c2N)c1 ZINC000013124234 179003143 /nfs/dbraw/zinc/00/31/43/179003143.db2.gz QILCBTCFTLVVLN-YPKPFQOOSA-N 0 0 216.248 2.298 1 10 BECFRN Nc1ccc(-n2nncc2-c2ccco2)cc1 ZINC000002482689 181697804 /nfs/dbraw/zinc/69/78/04/181697804.db2.gz YEZVPFIMIOWAJG-UHFFFAOYSA-N 0 0 226.239 2.110 3 10 BECFRN CN1CCN(/N=N/c2cc(F)ccc2F)CC1 ZINC000045284092 173063639 /nfs/dbraw/zinc/06/36/39/173063639.db2.gz UINAFBMYOKLJIC-CCEZHUSRSA-N 0 0 240.257 2.211 1 10 BECFRN Cc1ccc2c(c1)C(=O)c1ccc(C)nc1C2=O ZINC000001648912 178944178 /nfs/dbraw/zinc/94/41/78/178944178.db2.gz ZEAIDLOIWYDULE-UHFFFAOYSA-N 0 0 237.258 2.474 1 10 BECFRN NC(=S)N=NC1C(=O)Nc2ccc(F)cc21 ZINC000100891267 181314662 /nfs/dbraw/zinc/31/46/62/181314662.db2.gz RSUWLJIANWBTGS-BUHFOSPRSA-N 0 0 238.247 2.340 1 10 BECFRN Nc1n[nH]c(N)c1/N=N/c1cccc(F)c1 ZINC000013132513 181773109 /nfs/dbraw/zinc/77/31/09/181773109.db2.gz IIMNZOCCIUNMSH-BUHFOSPRSA-N 0 0 220.211 2.129 1 10 BECFRN Oc1ccc(CCc2ccc(O)c(O)c2O)cc1 ZINC000028714142 183269352 /nfs/dbraw/zinc/26/93/52/183269352.db2.gz GKANHXJCHWHGHJ-UHFFFAOYSA-N 0 0 246.262 2.294 1 10 BECFRN CC(C)C[NH2+]Cc1c([O-])ccc2ccc(=O)oc21 ZINC000013674211 167008495 /nfs/dbraw/zinc/00/84/95/167008495.db2.gz ACZKCYZJXQFNPK-UHFFFAOYSA-N 0 0 247.294 2.244 1 10 BECFRN COCC(=O)N=NC1c2ccccc2NC1=O ZINC000013130147 188279599 /nfs/dbraw/zinc/27/95/99/188279599.db2.gz IMXNYAVLGQSQTI-YPKPFQOOSA-N 0 0 233.227 2.130 1 10 BECFRN Nc1n[nH]c(N)c1/N=N\c1cccc(F)c1 ZINC000102469744 181773301 /nfs/dbraw/zinc/77/33/01/181773301.db2.gz IIMNZOCCIUNMSH-YPKPFQOOSA-N 0 0 220.211 2.129 1 10 BECFRN CCCN(C)/N=N/c1ccccc1C(N)=O ZINC000018042067 169048783 /nfs/dbraw/zinc/04/87/83/169048783.db2.gz SZFSOBYKAQPKMW-BUHFOSPRSA-N 0 0 220.276 2.126 1 10 BECFRN CC=C1C(N)=C(SC)NN=C1c1ccccc1 ZINC000028655294 187255617 /nfs/dbraw/zinc/25/56/17/187255617.db2.gz CLLDDXHLSGCRFN-ZDUSSCGKSA-N 0 0 245.351 2.082 1 10 BECFRN CC(=O)N[C@H](C)c1cc(F)c2cccnc2c1O ZINC000036380900 188285894 /nfs/dbraw/zinc/28/58/94/188285894.db2.gz JUNGHNBYJUACCY-SSDOTTSWSA-N 0 0 248.257 2.277 3 10 BECFRN O=C1NC(=S)C(=Cc2ccncc2)S1 ZINC000095554465 188320242 /nfs/dbraw/zinc/32/02/42/188320242.db2.gz URJAQOHIAKIVRY-ALCCZGGFSA-N 0 0 222.294 2.206 1 10 BECFRN Oc1ccc2c3cc(O)c(O)cc3[nH]c2c1O ZINC000003834105 183261487 /nfs/dbraw/zinc/26/14/87/183261487.db2.gz GTXYGQOKJKLJHQ-UHFFFAOYSA-N 0 0 231.207 2.144 1 10 BECFRN CCOC(=O)c1ccc(/N=N\N(C)C)cc1 ZINC000101424541 170294885 /nfs/dbraw/zinc/29/48/85/170294885.db2.gz PDOLRHLZGYQIGP-SEYXRHQNSA-N 0 0 221.260 2.424 1 10 BECFRN COc1c2c(ccc1O)-c1nccc(C)c1C2=O ZINC000013334961 174934267 /nfs/dbraw/zinc/93/42/67/174934267.db2.gz LZSOUKMETUFSHR-UHFFFAOYSA-N 0 0 241.246 2.316 1 10 BECFRN Cc1cc(C)c2c(N=NN(C)C)n[nH]c2n1 ZINC000013110657 187250940 /nfs/dbraw/zinc/25/09/40/187250940.db2.gz JMNXSSAHFLUAIV-PFONDFGASA-N 0 0 218.264 2.135 1 10 BECFRN O=c1oc2cc(O)c(O)cc2c2cc(F)ccc12 ZINC000025963829 188282892 /nfs/dbraw/zinc/28/28/92/188282892.db2.gz DYFXUXQNEFOUSN-UHFFFAOYSA-N 0 0 246.193 2.497 1 10 BECFRN Cc1ccccc1/N=N\c1c(N)n[nH]c1N ZINC000013123992 179244637 /nfs/dbraw/zinc/24/46/37/179244637.db2.gz BHSCLHDQTNDXDV-YPKPFQOOSA-N 0 0 216.248 2.298 1 10 BECFRN Cc1nccc2c1C(=O)c1ccccc1C2=O ZINC000034224739 180209137 /nfs/dbraw/zinc/20/91/37/180209137.db2.gz CWHBGROZDROZKL-UHFFFAOYSA-N 0 0 223.231 2.165 1 10 BECFRN O=C1NC(=S)S/C1=C\Cc1ccccc1 ZINC000040862916 188293060 /nfs/dbraw/zinc/29/30/60/188293060.db2.gz AXEFNOIXCFPBMX-CLFYSBASSA-N 0 0 235.333 2.261 1 10 BECFRN Oc1cc(O)c(Br)c(Cl)c1O ZINC000095561083 188320482 /nfs/dbraw/zinc/32/04/82/188320482.db2.gz XOGXJOSGMCZPFM-UHFFFAOYSA-N 0 0 239.452 2.219 1 10 BECFRN NC(=S)N=NC1C(=O)Nc2ccccc21 ZINC000100969425 181314692 /nfs/dbraw/zinc/31/46/92/181314692.db2.gz PEYNLAQGUNUQLY-OUKQBFOZSA-N 0 0 220.257 2.201 1 10 BECFRN Oc1ccc(CCc2ccc(O)c(O)c2)cc1O ZINC000000014991 183268480 /nfs/dbraw/zinc/26/84/80/183268480.db2.gz FYULQBSQDOYPJQ-UHFFFAOYSA-N 0 0 246.262 2.294 1 10 BECFRN Oc1cc2[nH]c3cc(O)c(O)cc3c2cc1O ZINC000013737757 183261293 /nfs/dbraw/zinc/26/12/93/183261293.db2.gz FDPROKUPPNAEQY-UHFFFAOYSA-N 0 0 231.207 2.144 1 10 BECFRN COc1cc2c(cc1O)C(=O)c1c-2nccc1C ZINC000006071995 175023327 /nfs/dbraw/zinc/02/33/27/175023327.db2.gz ZGTNOBINDHBZID-UHFFFAOYSA-N 0 0 241.246 2.316 1 10 BECFRN COc1cccc2c1C(=O)c1ccoc1C2=O ZINC000026161315 175300944 /nfs/dbraw/zinc/30/09/44/175300944.db2.gz LWDPQKHXWLFIKS-UHFFFAOYSA-N 0 0 228.203 2.064 1 10 BECFRN Cc1nc2cc(N=NN(C)C)ccc2[nH]1 ZINC000018182107 180075452 /nfs/dbraw/zinc/07/54/52/180075452.db2.gz VADKDILSAFKYEB-YPKPFQOOSA-N 0 0 203.249 2.432 1 10 BECFRN NC(=S)N=NC1C(=O)Nc2ccc(F)cc21 ZINC000013132435 181315388 /nfs/dbraw/zinc/31/53/88/181315388.db2.gz RSUWLJIANWBTGS-YPKPFQOOSA-N 0 0 238.247 2.340 1 10 BECFRN [O-]c1ccc2[nH]cnc2c1C[NH+]1CCCCC1 ZINC000000550252 183278919 /nfs/dbraw/zinc/27/89/19/183278919.db2.gz MOJGKORNGQFRSS-UHFFFAOYSA-N 0 0 231.299 2.254 3 10 BECFRN Oc1cc2ncn(-c3ccccc3)c2cc1O ZINC000013798317 183263021 /nfs/dbraw/zinc/26/30/21/183263021.db2.gz FUGNZKDWKNTIQF-UHFFFAOYSA-N 0 0 226.235 2.437 1 10 BECFRN Oc1ccc(NCc2cc(O)ccc2O)cc1 ZINC000001661028 183275268 /nfs/dbraw/zinc/27/52/68/183275268.db2.gz AODCQEOEMRWMAS-UHFFFAOYSA-N 0 0 231.251 2.416 1 10 BECFRN Cc1ccc(C(=O)C(=O)c2ccc(C)cn2)nc1 ZINC000045498606 178372097 /nfs/dbraw/zinc/37/20/97/178372097.db2.gz KDOCNQNCAMPOAI-UHFFFAOYSA-N 0 0 240.262 2.159 1 10 BECFRN CC(=O)/N=N/c1[nH]c(N)c2ccccc21 ZINC000017819615 188107027 /nfs/dbraw/zinc/10/70/27/188107027.db2.gz BWCZULKQDWRIKN-BUHFOSPRSA-N 0 0 202.217 2.380 1 10 BECFRN CCNC(=O)c1ccc(C)c(/N=N/N(C)C)c1 ZINC000018038477 170101674 /nfs/dbraw/zinc/10/16/74/170101674.db2.gz FCEZAHIFFJLZFP-CCEZHUSRSA-N 0 0 234.303 2.305 1 10 BECFRN Cn1cc2c3c1cccc3[C@H]1OCCN(C)[C@@H]1C2 ZINC000027561851 173106288 /nfs/dbraw/zinc/10/62/88/173106288.db2.gz DRJWBVXPWDSRDR-UKRRQHHQSA-N 0 0 242.322 2.106 1 10 BECFRN COc1ccc2c(c1)-c1nnc(C)cc1C2=O ZINC000038218873 175205720 /nfs/dbraw/zinc/20/57/20/175205720.db2.gz XSAAXKYPHJXQGS-UHFFFAOYSA-N 0 0 226.235 2.005 1 10 BECFRN Cc1cc2c(cc1C)C(=O)c1ncccc1C2=O ZINC000001646971 178284780 /nfs/dbraw/zinc/28/47/80/178284780.db2.gz JNVRQZLSSYDUTG-UHFFFAOYSA-N 0 0 237.258 2.474 1 10 BECFRN CC=C1C(N)=C(SC)NN=C1c1ccccc1 ZINC000028655297 188109836 /nfs/dbraw/zinc/10/98/36/188109836.db2.gz CLLDDXHLSGCRFN-CYBMUJFWSA-N 0 0 245.351 2.082 1 10 BECFRN Oc1ccc(Cn2cc[nH]c2=S)cc1O ZINC000013776326 183272774 /nfs/dbraw/zinc/27/27/74/183272774.db2.gz HODJWVPARHDNHO-UHFFFAOYSA-N 0 0 222.269 2.005 1 10 BECFRN CC(=O)C(=O)c1cc2c(cn1)[nH]c1ccccc12 ZINC000103282749 188150968 /nfs/dbraw/zinc/15/09/68/188150968.db2.gz QTXFAPKIWSLQEA-UHFFFAOYSA-N 0 0 238.246 2.488 1 10 BECFRN O=C(Cc1ccc(O)cc1)c1ccc(O)c(O)c1 ZINC000028714130 182037923 /nfs/dbraw/zinc/03/79/23/182037923.db2.gz NQAHFWYZPRKZGH-UHFFFAOYSA-N 0 0 244.246 2.229 1 10 BECFRN C[C@H](Cc1ccc(N)cc1)n1ccnc1 ZINC000028465315 188110584 /nfs/dbraw/zinc/11/05/84/188110584.db2.gz UMIJCQZWIPWUPE-SNVBAGLBSA-N 0 0 201.273 2.269 1 10 BECFRN NC(=S)N=NC1C(=O)Nc2ccccc21 ZINC000102659076 181314996 /nfs/dbraw/zinc/31/49/96/181314996.db2.gz PEYNLAQGUNUQLY-SEYXRHQNSA-N 0 0 220.257 2.201 1 10 BECFRN CCOC(=O)C1=CCOc2cc(N(C)C)ccc21 ZINC000005499651 170191240 /nfs/dbraw/zinc/19/12/40/170191240.db2.gz ARGHQPUSDLVPAL-UHFFFAOYSA-N 0 0 247.294 2.092 1 10 BECFRN CCCCCOC(=O)c1ccc(O)c(O)c1 ZINC000027312662 168723640 /nfs/dbraw/zinc/72/36/40/168723640.db2.gz WAZRGRCJULPBMR-UHFFFAOYSA-N 0 0 224.256 2.445 1 10 BECFRN