smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(C(C)C)c1NC(=O)C=C(N)N ZINC000217752422 187318897 /nfs/dbraw/zinc/31/88/97/187318897.db2.gz OTRJTHZSGXFWLY-UHFFFAOYSA-N 0 0 233.315 2.383 40 70 BEIBRN O=C1NN=C(c2ccc(F)cc2F)[C@H]2C[C@@H]12 ZINC000217831053 183026227 /nfs/dbraw/zinc/02/62/27/183026227.db2.gz NSJNIHXWVFDHPB-JGVFFNPUSA-N 0 0 222.194 2.275 40 70 BEIBRN CCCCOC(=O)Cc1cc(C)ccc1N ZINC000217781802 385892887 /nfs/dbraw/zinc/89/28/87/385892887.db2.gz RLICIDPQGRUYHO-UHFFFAOYSA-N 0 0 221.300 2.463 40 70 BEIBRN CC(C)Nc1ncc(C(F)(F)F)cn1 ZINC000218730754 167149198 /nfs/dbraw/zinc/14/91/98/167149198.db2.gz OZQFEGPTTDDPSB-UHFFFAOYSA-N 0 0 205.183 2.316 40 70 BEIBRN CC[C@@H](C)OC(=O)Cc1cc(C)ccc1N ZINC000217781897 170761431 /nfs/dbraw/zinc/76/14/31/170761431.db2.gz DLUSIHQXBYKJLI-SNVBAGLBSA-N 0 0 221.300 2.461 40 70 BEIBRN COC(=O)c1ccc(Cc2ccccc2OC)[nH]1 ZINC000217659255 173880265 /nfs/dbraw/zinc/88/02/65/173880265.db2.gz LYOXAIQYYOCXSS-UHFFFAOYSA-N 0 0 245.278 2.401 40 70 BEIBRN COc1ccc(-c2cc(N)nc(SC)n2)cc1 ZINC000217367455 175031510 /nfs/dbraw/zinc/03/15/10/175031510.db2.gz HVDZLPOJMYXGLG-UHFFFAOYSA-N 0 0 247.323 2.456 40 70 BEIBRN NC(=S)[C@@H]1CCC2(C1)SCCS2 ZINC000217904722 188008975 /nfs/dbraw/zinc/00/89/75/188008975.db2.gz RWPHBHHAORCXKU-ZCFIWIBFSA-N 0 0 219.400 2.249 40 70 BEIBRN O=C1NN=C(c2ccc(F)c(F)c2)[C@@H]2C[C@H]12 ZINC000217830776 183026382 /nfs/dbraw/zinc/02/63/82/183026382.db2.gz IZVHOLZPAYTUOM-RQJHMYQMSA-N 0 0 222.194 2.275 40 70 BEIBRN c1c([C@@H]2OCCS2)nnn1Cc1ccccc1 ZINC000216749034 183412970 /nfs/dbraw/zinc/41/29/70/183412970.db2.gz JHRDYISGNPISAA-GFCCVEGCSA-N 0 0 247.323 2.088 40 70 BEIBRN Cc1ccc(N)c(CC(=O)Nc2nccs2)c1 ZINC000217786980 385892795 /nfs/dbraw/zinc/89/27/95/385892795.db2.gz KZWWHEHAQGMVHF-UHFFFAOYSA-N 0 0 247.323 2.215 40 70 BEIBRN CCCCOC(=O)Cc1ccc(C)cc1N ZINC000217775595 385892855 /nfs/dbraw/zinc/89/28/55/385892855.db2.gz JJMISXDJNBCADL-UHFFFAOYSA-N 0 0 221.300 2.463 40 70 BEIBRN CC1=C[C@H](C)[C@@]2(CO)CO[C@@H](C)[C@@H]1[C@H]2C ZINC000217380884 168131322 /nfs/dbraw/zinc/13/13/22/168131322.db2.gz XECHVXPHGHIOKX-FPYNETTCSA-N 0 0 210.317 2.232 40 70 BEIBRN NC(N)=CC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000217745553 181186819 /nfs/dbraw/zinc/18/68/19/181186819.db2.gz RUXJCMVEJIBLOO-UHFFFAOYSA-N 0 0 246.097 2.258 40 70 BEIBRN NC(N)=CC(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000217745673 181186632 /nfs/dbraw/zinc/18/66/32/181186632.db2.gz YKDWFNACHJJLDU-UHFFFAOYSA-N 0 0 246.097 2.258 40 70 BEIBRN CC(C)(C)OC(=O)c1cnn(C(F)(F)F)c1 ZINC000217571281 166674993 /nfs/dbraw/zinc/67/49/93/166674993.db2.gz FSNMOZQDBWGOQS-UHFFFAOYSA-N 0 0 236.193 2.315 40 70 BEIBRN Cc1cc(C)c([C@@H](C)NC(=O)C=C(N)N)cc1C ZINC000217755955 177870776 /nfs/dbraw/zinc/87/07/76/177870776.db2.gz ORIPLPVVDNUBEM-LLVKDONJSA-N 0 0 247.342 2.115 40 70 BEIBRN CC[C@@H](C)c1nc(CCCOC)cc(=O)[nH]1 ZINC000217787132 388381525 /nfs/dbraw/zinc/38/15/25/388381525.db2.gz ZZUMQOJAHMBHHL-SECBINFHSA-N 0 0 224.304 2.275 40 70 BEIBRN FC(F)(F)Cn1cc(NC2=NCCC2)cn1 ZINC000217803362 388381671 /nfs/dbraw/zinc/38/16/71/388381671.db2.gz UHOLVERNERTKFQ-UHFFFAOYSA-N 0 0 232.209 2.050 40 70 BEIBRN c1coc(Cn2cc(NC3=NCCC3)cn2)c1 ZINC000217805285 388382199 /nfs/dbraw/zinc/38/21/99/388382199.db2.gz IZRBSEABQAUOAE-UHFFFAOYSA-N 0 0 230.271 2.129 40 70 BEIBRN c1c([C@H]2OCCS2)nnn1Cc1ccccc1 ZINC000216749081 398094719 /nfs/dbraw/zinc/09/47/19/398094719.db2.gz JHRDYISGNPISAA-LBPRGKRZSA-N 0 0 247.323 2.088 40 70 BEIBRN Cc1ccc(CC(=O)N2CCC[C@@H](C)C2)c(N)c1 ZINC000217778383 385892086 /nfs/dbraw/zinc/89/20/86/385892086.db2.gz MMCBJXYGGXDOJM-GFCCVEGCSA-N 0 0 246.354 2.378 40 70 BEIBRN Cc1ccc(N)c(CC(=O)N2CCC(C)CC2)c1 ZINC000217785023 385892322 /nfs/dbraw/zinc/89/23/22/385892322.db2.gz UXGWWSFFDGQZDB-UHFFFAOYSA-N 0 0 246.354 2.378 40 70 BEIBRN Cc1ccc(N)c(CC(=O)N2CCC[C@@H](C)C2)c1 ZINC000217784806 385892628 /nfs/dbraw/zinc/89/26/28/385892628.db2.gz WGWNXIPLDWHMTJ-GFCCVEGCSA-N 0 0 246.354 2.378 40 70 BEIBRN CCOc1ccc(C)c2sc(=NN)[nH]c21 ZINC000216876325 387028359 /nfs/dbraw/zinc/02/83/59/387028359.db2.gz YUPPVFVCXNEJRC-UHFFFAOYSA-N 0 0 223.301 2.289 40 70 BEIBRN FC(F)c1nc(SCc2cccnc2)n[nH]1 ZINC000216903141 387637537 /nfs/dbraw/zinc/63/75/37/387637537.db2.gz UPYIDYNGDOKASZ-UHFFFAOYSA-N 0 0 242.254 2.430 40 70 BEIBRN COC(=O)c1ccc(Cc2ccc(OC)cc2)[nH]1 ZINC000217659498 388378738 /nfs/dbraw/zinc/37/87/38/388378738.db2.gz ZEDPETBQEAPDHK-UHFFFAOYSA-N 0 0 245.278 2.401 40 70 BEIBRN FC(F)(F)Cn1cc(NC2=NCCCC2)cn1 ZINC000217806183 388381965 /nfs/dbraw/zinc/38/19/65/388381965.db2.gz DMLBJLYIYMXPAF-UHFFFAOYSA-N 0 0 246.236 2.440 40 70 BEIBRN COc1ccc2ccc(OC)c(CNO)c2c1 ZINC000216825711 175225263 /nfs/dbraw/zinc/22/52/63/175225263.db2.gz RHTNNPRLYYYBJE-UHFFFAOYSA-N 0 0 233.267 2.336 40 70 BEIBRN CCCCCNC(=O)Cc1ccc(C)cc1N ZINC000217777621 520199971 /nfs/dbraw/zinc/19/99/71/520199971.db2.gz QXJUWDSINLTCGV-UHFFFAOYSA-N 0 0 234.343 2.426 40 70 BEIBRN Cc1ccc(N)c(CC(=O)NC2CCCC2)c1 ZINC000217786325 178704351 /nfs/dbraw/zinc/70/43/51/178704351.db2.gz VYJNTHXDWDKFBL-UHFFFAOYSA-N 0 0 232.327 2.179 40 70 BEIBRN CC(C)Cn1cc(NC2=NCCC2)cn1 ZINC000217802945 188355348 /nfs/dbraw/zinc/35/53/48/188355348.db2.gz GRJOJCXPEFPFAU-UHFFFAOYSA-N 0 0 206.293 2.143 40 70 BEIBRN CCCn1cc(NC2=NCCCC2)cn1 ZINC000217805952 388381745 /nfs/dbraw/zinc/38/17/45/388381745.db2.gz OXRYVYXHVMENMT-UHFFFAOYSA-N 0 0 206.293 2.287 40 70 BEIBRN CC(C)n1cc(NC2=NCCCC2)cn1 ZINC000217805826 388382036 /nfs/dbraw/zinc/38/20/36/388382036.db2.gz WXMNVKLULDJGIJ-UHFFFAOYSA-N 0 0 206.293 2.458 40 70 BEIBRN CC[C@H](C)NC(=O)Cc1ccc(C)cc1N ZINC000217777423 171327524 /nfs/dbraw/zinc/32/75/24/171327524.db2.gz FUEPBQCWPXWMIC-JTQLQIEISA-N 0 0 220.316 2.034 40 70 BEIBRN CC[C@H](C)OC(=O)Cc1cc(C)ccc1N ZINC000217781984 171351662 /nfs/dbraw/zinc/35/16/62/171351662.db2.gz DLUSIHQXBYKJLI-JTQLQIEISA-N 0 0 221.300 2.461 40 70 BEIBRN COCCCc1cc(=O)[nH]c(C2CCCC2)n1 ZINC000217787334 174265551 /nfs/dbraw/zinc/26/55/51/174265551.db2.gz ZBYQQBGYRGLTEF-UHFFFAOYSA-N 0 0 236.315 2.419 40 70 BEIBRN C[C@H]1CCc2cc(C(=O)N(C)C)ccc2N1 ZINC000217515766 177209484 /nfs/dbraw/zinc/20/94/84/177209484.db2.gz AFAKWTKQRUPFFX-VIFPVBQESA-N 0 0 218.300 2.135 40 70 BEIBRN OCC[SiH2]C(c1ccccc1)c1ccccc1 ZINC000604970827 352434507 /nfs/dbraw/zinc/43/45/07/352434507.db2.gz JUMXFOZJVSNVOS-UHFFFAOYSA-N 0 0 242.394 2.355 40 70 BEIBRN O=C1NN=C(c2ccc(F)c(F)c2)[C@H]2C[C@@H]12 ZINC000217830701 183025884 /nfs/dbraw/zinc/02/58/84/183025884.db2.gz IZVHOLZPAYTUOM-NKWVEPMBSA-N 0 0 222.194 2.275 40 70 BEIBRN CC[C@H](C)NC(=O)Cc1cc(C)ccc1N ZINC000217783832 171327261 /nfs/dbraw/zinc/32/72/61/171327261.db2.gz WHGSBJFKIWNALP-JTQLQIEISA-N 0 0 220.316 2.034 40 70 BEIBRN CN1O[C@@H](c2ccccn2)CC12CCC2 ZINC000217725075 173204716 /nfs/dbraw/zinc/20/47/16/173204716.db2.gz JJSPTWMCKRZJJJ-LLVKDONJSA-N 0 0 204.273 2.313 40 70 BEIBRN Cc1ccc(N)c(CC(=O)OC(C)(C)C)c1 ZINC000217782101 178703905 /nfs/dbraw/zinc/70/39/05/178703905.db2.gz RCWJWDNFYTYMFT-UHFFFAOYSA-N 0 0 221.300 2.461 40 70 BEIBRN Cc1nn(C)cc1NC1=NCCCCC1 ZINC000217813658 180377981 /nfs/dbraw/zinc/37/79/81/180377981.db2.gz NEGNFEUSTHDLNJ-UHFFFAOYSA-N 0 0 206.293 2.113 40 70 BEIBRN NC(N)=CC(=O)Nc1ccc(Cl)cc1Cl ZINC000217745193 181186773 /nfs/dbraw/zinc/18/67/73/181186773.db2.gz BBRYIGQDQBFLOI-UHFFFAOYSA-N 0 0 246.097 2.258 40 70 BEIBRN Cc1c(NC2=NCCCCC2)cnn1C ZINC000217813779 388382018 /nfs/dbraw/zinc/38/20/18/388382018.db2.gz HFCAYVJMDZHAFJ-UHFFFAOYSA-N 0 0 206.293 2.113 40 70 BEIBRN CCS(=O)(=O)/C=C/c1c(C)coc1C ZINC000217754809 170607161 /nfs/dbraw/zinc/60/71/61/170607161.db2.gz ZOLJWBJCKXTWCQ-AATRIKPKSA-N 0 0 214.286 2.302 40 70 BEIBRN COCCCc1cc(=O)[nH]c(CC2CCC2)n1 ZINC000217787697 174265735 /nfs/dbraw/zinc/26/57/35/174265735.db2.gz SCEIKEOTOJXJOP-UHFFFAOYSA-N 0 0 236.315 2.104 40 70 BEIBRN COc1ccccc1-c1cc(N)nc(SC)n1 ZINC000217367345 175308947 /nfs/dbraw/zinc/30/89/47/175308947.db2.gz SNRLXKAHRFPRLB-UHFFFAOYSA-N 0 0 247.323 2.456 40 70 BEIBRN C[C@@H]1CCc2cc(C(=O)NC3CC3)ccc2N1 ZINC000217516252 176239044 /nfs/dbraw/zinc/23/90/44/176239044.db2.gz JOCABGIGSWPXNC-SECBINFHSA-N 0 0 230.311 2.325 40 70 BEIBRN C[C@H]1CCc2cc(C(=O)NC3CC3)ccc2N1 ZINC000217516338 177209198 /nfs/dbraw/zinc/20/91/98/177209198.db2.gz JOCABGIGSWPXNC-VIFPVBQESA-N 0 0 230.311 2.325 40 70 BEIBRN CC(C)c1ccc(NC(=O)C=C(N)N)cc1 ZINC000217743324 188355361 /nfs/dbraw/zinc/35/53/61/188355361.db2.gz HZCVFPIQNLUWFG-UHFFFAOYSA-N 0 0 219.288 2.075 40 70 BEIBRN NC(N)=CC(=O)Nc1cccc2ccccc21 ZINC000217743437 181186971 /nfs/dbraw/zinc/18/69/71/181186971.db2.gz UCQXGWVCFKPYPG-UHFFFAOYSA-N 0 0 227.267 2.104 40 70 BEIBRN Cc1cc(C)c([C@H](C)NC(=O)C=C(N)N)cc1C ZINC000217756040 385892634 /nfs/dbraw/zinc/89/26/34/385892634.db2.gz ORIPLPVVDNUBEM-NSHDSACASA-N 0 0 247.342 2.115 40 70 BEIBRN CCOC(OCC)c1cnn(C(F)(F)F)c1 ZINC000217571852 170316821 /nfs/dbraw/zinc/31/68/21/170316821.db2.gz TVPQXQIWABOWAZ-UHFFFAOYSA-N 0 0 238.209 2.431 40 70 BEIBRN CC[C@@H](C)NC(=O)Cc1ccc(C)cc1N ZINC000217777357 170740882 /nfs/dbraw/zinc/74/08/82/170740882.db2.gz FUEPBQCWPXWMIC-SNVBAGLBSA-N 0 0 220.316 2.034 40 70 BEIBRN COCCCc1cc(=O)[nH]c(C(C)(C)C)n1 ZINC000217786909 174265354 /nfs/dbraw/zinc/26/53/54/174265354.db2.gz PYBBNGGNISJNLT-UHFFFAOYSA-N 0 0 224.304 2.059 40 70 BEIBRN COCCCc1cc(=O)[nH]c(CCC(C)C)n1 ZINC000217786578 174265901 /nfs/dbraw/zinc/26/59/01/174265901.db2.gz YDMHKLCZNDLRGR-UHFFFAOYSA-N 0 0 238.331 2.350 40 70 BEIBRN CC1(n2cc(Br)cn2)CC1 ZINC000217694070 350068903 /nfs/dbraw/zinc/06/89/03/350068903.db2.gz IURKSULHIVAFQM-UHFFFAOYSA-N 0 0 201.067 2.155 40 70 BEIBRN Cc1ncc(-c2nc(-c3cccnc3)c[nH]2)cn1 ZINC000216628500 180121809 /nfs/dbraw/zinc/12/18/09/180121809.db2.gz QBHVJDVFIMFBAE-UHFFFAOYSA-N 0 0 237.266 2.237 40 70 BEIBRN CCCCc1ccc(NC(=O)C=C(N)N)cc1 ZINC000217751739 169021296 /nfs/dbraw/zinc/02/12/96/169021296.db2.gz JSVAOMXGWKDZQX-UHFFFAOYSA-N 0 0 233.315 2.294 40 70 BEIBRN CCc1cccc(CC)c1NC(=O)C=C(N)N ZINC000217752301 385890756 /nfs/dbraw/zinc/89/07/56/385890756.db2.gz YECKNJPIPNMESF-UHFFFAOYSA-N 0 0 233.315 2.076 40 70 BEIBRN Cc1ccc(N)c(CC(=O)N2CCCCC2)c1 ZINC000217784522 385892686 /nfs/dbraw/zinc/89/26/86/385892686.db2.gz YBJBGXJNQBEXJN-UHFFFAOYSA-N 0 0 232.327 2.132 40 70 BEIBRN Cc1ccc(N)c(CC(=O)NCc2ccco2)c1 ZINC000217786743 385893058 /nfs/dbraw/zinc/89/30/58/385893058.db2.gz PYAPDYBOLZTVCI-UHFFFAOYSA-N 0 0 244.294 2.029 40 70 BEIBRN NC(=S)[C@H]1CCC2(C1)SCCS2 ZINC000217904795 181320517 /nfs/dbraw/zinc/32/05/17/181320517.db2.gz RWPHBHHAORCXKU-LURJTMIESA-N 0 0 219.400 2.249 40 70 BEIBRN CCCOC(=O)Cc1ccc(C)cc1N ZINC000217775267 169298395 /nfs/dbraw/zinc/29/83/95/169298395.db2.gz YLVXLAVCQCMESJ-UHFFFAOYSA-N 0 0 207.273 2.073 40 70 BEIBRN CCCOC(=O)Cc1cc(C)ccc1N ZINC000217781469 169298532 /nfs/dbraw/zinc/29/85/32/169298532.db2.gz FGUFFBCCMZHUOT-UHFFFAOYSA-N 0 0 207.273 2.073 40 70 BEIBRN COC(=O)c1cccc(OCC(F)F)c1 ZINC000159526518 384337785 /nfs/dbraw/zinc/33/77/85/384337785.db2.gz ZBRBPERFYQMSKP-UHFFFAOYSA-N 0 0 216.183 2.117 40 70 BEIBRN CC[C@@H](C)NC(=O)Cc1cc(C)ccc1N ZINC000217783751 385892382 /nfs/dbraw/zinc/89/23/82/385892382.db2.gz WHGSBJFKIWNALP-SNVBAGLBSA-N 0 0 220.316 2.034 40 70 BEIBRN CC1=C[C@H](C)[C@@]2(CO)CO[C@H](C)[C@@H]1[C@H]2C ZINC000217380809 168132403 /nfs/dbraw/zinc/13/24/03/168132403.db2.gz XECHVXPHGHIOKX-CKIKVBCHSA-N 0 0 210.317 2.232 40 70 BEIBRN CN1O[C@H](c2ccccn2)CC12CCC2 ZINC000217724987 173205635 /nfs/dbraw/zinc/20/56/35/173205635.db2.gz JJSPTWMCKRZJJJ-NSHDSACASA-N 0 0 204.273 2.313 40 70 BEIBRN COCCCc1cc(=O)[nH]c(C2CCC2)n1 ZINC000217787460 174265324 /nfs/dbraw/zinc/26/53/24/174265324.db2.gz FRQAEEKEFCUCKF-UHFFFAOYSA-N 0 0 222.288 2.029 40 70 BEIBRN COCCCc1cc(=O)[nH]c(-c2ccco2)n1 ZINC000217789282 174265414 /nfs/dbraw/zinc/26/54/14/174265414.db2.gz PXRMDPUSDMFGPP-UHFFFAOYSA-N 0 0 234.255 2.021 40 70 BEIBRN Cc1ccc(CC(=O)OCC2CC2)c(N)c1 ZINC000217780446 524278890 /nfs/dbraw/zinc/27/88/90/524278890.db2.gz JNKCLUBYDWLDTK-UHFFFAOYSA-N 0 0 219.284 2.073 40 70 BEIBRN O=C(NCCOc1ccccc1Cl)C1CC1 ZINC000159481313 182198154 /nfs/dbraw/zinc/19/81/54/182198154.db2.gz ZZNKSKLTHKYMNY-UHFFFAOYSA-N 0 0 239.702 2.245 40 70 BEIBRN CCCCc1nc(CCCOC)cc(=O)[nH]1 ZINC000217785946 169025340 /nfs/dbraw/zinc/02/53/40/169025340.db2.gz WOFFMGXMNFKNRF-UHFFFAOYSA-N 0 0 224.304 2.104 40 70 BEIBRN CCCCNC(=O)Cc1ccc(C)cc1N ZINC000217777250 385892280 /nfs/dbraw/zinc/89/22/80/385892280.db2.gz XDTPIWNBFRRUTO-UHFFFAOYSA-N 0 0 220.316 2.036 40 70 BEIBRN Cc1ccc(CC(=O)N2CCC[C@H](C)C2)c(N)c1 ZINC000217778463 385892586 /nfs/dbraw/zinc/89/25/86/385892586.db2.gz MMCBJXYGGXDOJM-LBPRGKRZSA-N 0 0 246.354 2.378 40 70 BEIBRN Cc1ccc(CC(=O)NC(C)(C)C)c(N)c1 ZINC000217777533 385892800 /nfs/dbraw/zinc/89/28/00/385892800.db2.gz RLBMXLMDJYXFKR-UHFFFAOYSA-N 0 0 220.316 2.034 40 70 BEIBRN Cc1ccc(N)c(CC(=O)OCC(F)(F)F)c1 ZINC000217781681 178703573 /nfs/dbraw/zinc/70/35/73/178703573.db2.gz PMMSTUPXRQLNNG-UHFFFAOYSA-N 0 0 247.216 2.225 40 70 BEIBRN NC(N)=CC(=O)Nc1cccc(Cl)c1Cl ZINC000217745090 181186881 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