smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(CN(C)C(=O)c2cc(Br)cc(Br)c2O)cc1OC ZINC001336709783 1066445401 /nfs/dbraw/zinc/44/54/01/1066445401.db2.gz GNHNGQGHMJGUKZ-UHFFFAOYSA-N 0 2 459.134 4.207 20 0 JIADLN CC(C)NC(=O)Nc1ccc(CNC(=O)c2cc(Br)cc(Br)c2O)cc1 ZINC001337138896 1066460090 /nfs/dbraw/zinc/46/00/90/1066460090.db2.gz FRJKPALVBPOWGU-UHFFFAOYSA-N 0 2 485.176 4.377 20 0 JIADLN CN(C[C@H]1CCN(C(=O)c2cc(Br)cc(Br)c2O)C1)C(=O)OC(C)(C)C ZINC001338737379 1066569361 /nfs/dbraw/zinc/56/93/61/1066569361.db2.gz KBEYUDMMBUVQEH-LLVKDONJSA-N 0 2 492.208 4.246 20 0 JIADLN COc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCCC4=O)c(C)c3)ccc2F)cc1 ZINC001317748417 1066664623 /nfs/dbraw/zinc/66/46/23/1066664623.db2.gz OHJMQHVGMLDWQQ-UHFFFAOYSA-N 0 2 497.548 4.323 20 0 JIADLN COCCCn1c(=O)c2ccc(C(=O)N3CCc4cc(-c5csc(C)n5)ccc43)cc2[nH]c1=S ZINC001317776866 1066682183 /nfs/dbraw/zinc/68/21/83/1066682183.db2.gz HPRNJVAZPKVZER-UHFFFAOYSA-N 0 2 492.626 4.357 20 0 JIADLN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CC[C@H]3c3ccc(F)cc3)cc2)nc(C)n1 ZINC001347897915 1066706971 /nfs/dbraw/zinc/70/69/71/1066706971.db2.gz HWLKKNIQPULRKF-LEWJYISDSA-N 0 2 454.527 4.166 20 0 JIADLN CCCN(Cc1nc(=O)c2sccc2[nH]1)C(=O)c1nn(-c2ccccc2F)c2c1CCC2 ZINC001317850566 1066732423 /nfs/dbraw/zinc/73/24/23/1066732423.db2.gz OUONUQHOVWIHIS-UHFFFAOYSA-N 0 2 451.527 4.263 20 0 JIADLN Cc1nn(C)c2nc(C3CC3)cc(C(=O)Nc3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)c12 ZINC001317895074 1066764931 /nfs/dbraw/zinc/76/49/31/1066764931.db2.gz FTYGEYOHIKOBEL-UHFFFAOYSA-N 0 2 479.406 4.175 20 0 JIADLN Cc1cc(C(=O)Nc2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)c2cnn(C(C)C)c2n1 ZINC001317904762 1066774434 /nfs/dbraw/zinc/77/44/34/1066774434.db2.gz YEBJMLXFACTKDR-UHFFFAOYSA-N 0 2 467.395 4.342 20 0 JIADLN O=C(Nc1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1)c1ccc(CSc2nc[nH]n2)cc1 ZINC001318246746 1066981827 /nfs/dbraw/zinc/98/18/27/1066981827.db2.gz YMAVGXYRMCETSR-UHFFFAOYSA-N 0 2 483.419 4.118 20 0 JIADLN O=C(N[C@@H](c1ccc(Br)cc1)C1CCC1)c1ccc(CNC(=O)C(F)(F)F)o1 ZINC001351149647 1067053722 /nfs/dbraw/zinc/05/37/22/1067053722.db2.gz XKIBUJRZVYIOBR-MRXNPFEDSA-N 0 2 459.262 4.492 20 0 JIADLN Cc1cc(C)c(N2C[C@@H](C(=O)Nc3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2=O)c(C)c1 ZINC001321764404 1067207246 /nfs/dbraw/zinc/20/72/46/1067207246.db2.gz LHRWPMVGCVSCNO-LBPRGKRZSA-N 0 2 495.445 4.372 20 0 JIADLN CSc1nc(C(=O)Nc2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)c2ccccn12 ZINC001321993860 1067237757 /nfs/dbraw/zinc/23/77/57/1067237757.db2.gz JBQGICANDPZHDO-UHFFFAOYSA-N 0 2 456.393 4.077 20 0 JIADLN CCOC(=O)Nc1ccc(C(=O)Nc2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)cc1 ZINC001323366296 1067318703 /nfs/dbraw/zinc/31/87/03/1067318703.db2.gz DFVCAGITPZATBD-UHFFFAOYSA-N 0 2 457.352 4.276 20 0 JIADLN O=C(Nc1nc(-c2ccccc2Cl)n[nH]1)c1nc(Br)ccc1Br ZINC001357371706 1067840328 /nfs/dbraw/zinc/84/03/28/1067840328.db2.gz AWLJAEVEDQIOAR-UHFFFAOYSA-N 0 2 457.513 4.297 20 0 JIADLN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccncc1Oc1ccccc1 ZINC001353121769 1067870951 /nfs/dbraw/zinc/87/09/51/1067870951.db2.gz XZXXBWVUYYQRSW-UHFFFAOYSA-N 0 2 452.517 4.384 20 0 JIADLN O=C(c1cc(Br)cc(Br)c1O)N1CCO[C@H](c2cccc(F)c2)C1 ZINC001357621476 1067878213 /nfs/dbraw/zinc/87/82/13/1067878213.db2.gz VYEIFMXJFKSOEM-HNNXBMFYSA-N 0 2 459.109 4.270 20 0 JIADLN CCN(CC)C(=O)c1ccc(CNC(=O)c2cc(Br)cc(Br)c2O)cc1 ZINC001357924831 1067943573 /nfs/dbraw/zinc/94/35/73/1067943573.db2.gz CKUOBFQTBNXYGJ-UHFFFAOYSA-N 0 2 484.188 4.329 20 0 JIADLN CC(C)[C@@H](NC(=O)c1cc(Br)cc(Br)c1O)c1nc(-c2ccncc2)no1 ZINC001353486096 1068198832 /nfs/dbraw/zinc/19/88/32/1068198832.db2.gz IGVCWZAITACYLT-CQSZACIVSA-N 0 2 496.159 4.489 20 0 JIADLN CCc1ccccc1N1CC(=O)C(C(=O)N2CCOC[C@@H]2c2ccc(Br)cc2)=N1 ZINC001300453070 1068764245 /nfs/dbraw/zinc/76/42/45/1068764245.db2.gz JDXYFUFVIIQISJ-LJQANCHMSA-N 0 2 456.340 4.117 20 0 JIADLN CSc1c(F)cccc1C(=O)N1CC[C@@H](c2ccc(F)cc2)[C@@H](NC(=O)C(F)(F)F)C1 ZINC001300585461 1069131922 /nfs/dbraw/zinc/13/19/22/1069131922.db2.gz QUGOBKBFMABBPR-YOEHRIQHSA-N 0 2 458.452 4.364 20 0 JIADLN C[C@@H]1CN(C(F)(F)c2cccc(S(=O)(=O)Nc3nc4ccccc4nc3Cl)c2)[C@@H](C)CN1C ZINC001164633351 719237987 /nfs/dbraw/zinc/23/79/87/719237987.db2.gz LEQVMHRDLBPTHE-CABCVRRESA-N 0 2 495.983 4.158 20 0 JIADLN O=C(Nc1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1)c1cnc(-c2ccccn2)s1 ZINC001326021067 1066280039 /nfs/dbraw/zinc/28/00/39/1066280039.db2.gz JHBZNXYYVRXLNP-UHFFFAOYSA-N 0 2 454.377 4.226 20 0 JIADLN CCN(CC(=O)Nc1ccccc1OC)C(=O)c1cc(Br)cc(Br)c1O ZINC001336997381 1066454076 /nfs/dbraw/zinc/45/40/76/1066454076.db2.gz IHXDSOWBVGHJCL-UHFFFAOYSA-N 0 2 486.160 4.027 20 0 JIADLN CC(C)(C)OC(=O)NC[C@@H]1CCCN(C(=O)c2cc(Br)cc(Br)c2O)C1 ZINC001337094920 1066457357 /nfs/dbraw/zinc/45/73/57/1066457357.db2.gz WBMPWCUSSFSVDM-NSHDSACASA-N 0 2 492.208 4.294 20 0 JIADLN O=C(Nc1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1)c1ccc2c(c1)NC(=O)CCS2 ZINC001337534842 1066491417 /nfs/dbraw/zinc/49/14/17/1066491417.db2.gz LKQUIHOMNCPDEG-UHFFFAOYSA-N 0 2 471.404 4.142 20 0 JIADLN CC(C)c1oc(-c2ccccc2)nc1C(=O)Nc1nnc(NS(=O)(=O)c2ccccc2)s1 ZINC001337804271 1066512662 /nfs/dbraw/zinc/51/26/62/1066512662.db2.gz BTYFSFWIBKZDSC-UHFFFAOYSA-N 0 2 469.548 4.370 20 0 JIADLN CC(C)(C)OC(=O)N1CCCN(C(=O)c2cc(Br)cc(Br)c2O)CC1 ZINC001346835188 1066665639 /nfs/dbraw/zinc/66/56/39/1066665639.db2.gz BZYQYLVUZRZJIK-UHFFFAOYSA-N 0 2 478.181 4.000 20 0 JIADLN Cc1cc(C)n(-c2ccc(CNC(=O)c3cc(Br)cc(Br)c3O)cn2)n1 ZINC001346836064 1066665749 /nfs/dbraw/zinc/66/57/49/1066665749.db2.gz MJCQIKAPIALJCI-UHFFFAOYSA-N 0 2 480.160 4.045 20 0 JIADLN O=C(Nc1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1)c1ccc(I)cc1 ZINC001317895080 1066764903 /nfs/dbraw/zinc/76/49/03/1066764903.db2.gz GIADZRUSHMNDNU-UHFFFAOYSA-N 0 2 496.170 4.312 20 0 JIADLN C[C@@H](OC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1)c1ccc(F)c(F)c1 ZINC001317937347 1066796006 /nfs/dbraw/zinc/79/60/06/1066796006.db2.gz RZTLDESXMLPYRE-JLTOFOAXSA-N 0 2 487.528 4.305 20 0 JIADLN COc1cccc([C@H](C)CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)c1 ZINC001350334635 1066944560 /nfs/dbraw/zinc/94/45/60/1066944560.db2.gz MMTFXWADICXMHX-OAHLLOKOSA-N 0 2 454.552 4.035 20 0 JIADLN C[C@@H](Cc1cncc2ccccc21)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC001350877567 1067014755 /nfs/dbraw/zinc/01/47/55/1067014755.db2.gz FLPCASGOUWEVJY-HNNXBMFYSA-N 0 2 452.561 4.309 20 0 JIADLN O=C(Nc1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1)[C@H](c1ccccc1)N1CCCCC1=O ZINC001318340381 1067023862 /nfs/dbraw/zinc/02/38/62/1067023862.db2.gz QGCTUQATDSZSDZ-AWEZNQCLSA-N 0 2 481.418 4.148 20 0 JIADLN COc1ccc(C(=O)Nc2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)cc1Br ZINC001319088248 1067067161 /nfs/dbraw/zinc/06/71/61/1067067161.db2.gz LSPKNQSIVLSWSB-UHFFFAOYSA-N 0 2 479.196 4.479 20 0 JIADLN O=C(Nc1nc(-c2ccccc2Cl)n[nH]1)c1nn(-c2ccccc2F)cc1Br ZINC001319115784 1067067571 /nfs/dbraw/zinc/06/75/71/1067067571.db2.gz SYBJSCNQGDQHAA-UHFFFAOYSA-N 0 2 461.682 4.465 20 0 JIADLN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCSCc3ccccc3)cc2)nc(C)n1 ZINC001351589407 1067135907 /nfs/dbraw/zinc/13/59/07/1067135907.db2.gz DCNITKBYVBXQMH-UHFFFAOYSA-N 0 2 456.593 4.156 20 0 JIADLN O=C(c1ccc(OCc2ccccc2)cc1)N1CCN(C(=O)c2cccc(Cl)c2O)CC1 ZINC001351731110 1067181956 /nfs/dbraw/zinc/18/19/56/1067181956.db2.gz VMVPYOVRBRIYSS-UHFFFAOYSA-N 0 2 450.922 4.223 20 0 JIADLN O=C(CCCc1nc2ccccc2[nH]1)Nc1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1 ZINC001321764381 1067207354 /nfs/dbraw/zinc/20/73/54/1067207354.db2.gz JKGZSFAFFPBWNG-UHFFFAOYSA-N 0 2 452.380 4.293 20 0 JIADLN COc1ccc(C(=O)CCC(=O)Nc2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)cc1 ZINC001322148981 1067257191 /nfs/dbraw/zinc/25/71/91/1067257191.db2.gz SDPXLASOXSGASX-UHFFFAOYSA-N 0 2 456.364 4.066 20 0 JIADLN COc1ccc(-c2n[nH]c(NC(=O)c3ncoc3-c3cccc(C(F)(F)F)c3)n2)c(OC)c1 ZINC001351981089 1067262233 /nfs/dbraw/zinc/26/22/33/1067262233.db2.gz XWYMDEDIGORNPO-UHFFFAOYSA-N 0 2 459.384 4.415 20 0 JIADLN Cc1cccc(S(=O)(=O)Nc2ccccc2N2CCC(NC(=O)OC(C)(C)C)CC2)c1F ZINC001200811706 1067264186 /nfs/dbraw/zinc/26/41/86/1067264186.db2.gz YKILMMQCNABVLJ-UHFFFAOYSA-N 0 2 463.575 4.428 20 0 JIADLN Cc1ccc(C(=O)N[C@@H](C(=O)Nc2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)C(C)C)cc1 ZINC001322535888 1067301974 /nfs/dbraw/zinc/30/19/74/1067301974.db2.gz LWDNAALLRDUZSE-CYBMUJFWSA-N 0 2 483.434 4.157 20 0 JIADLN Cc1ccccc1-c1nnc(N(C)Cc2nc(=O)c3sccc3[nH]2)n1CCCCCCO ZINC001492558509 1067875915 /nfs/dbraw/zinc/87/59/15/1067875915.db2.gz XAHGFHVWWMXCDS-UHFFFAOYSA-N 0 2 452.584 4.153 20 0 JIADLN COc1ccccc1NS(=O)(=O)c1ccc(O)c(C(=O)Nc2ccc(C)c(SC)c2)c1 ZINC001300208908 1067880358 /nfs/dbraw/zinc/88/03/58/1067880358.db2.gz PUVVEELCXVHIOH-UHFFFAOYSA-N 0 2 458.561 4.484 20 0 JIADLN CC(=O)c1ccc(-c2ccc(C(=O)Nc3nnc(NS(=O)(=O)c4ccccc4)s3)o2)cc1 ZINC000614287842 1068308682 /nfs/dbraw/zinc/30/86/82/1068308682.db2.gz ZRGADVKJPYLARZ-UHFFFAOYSA-N 0 2 468.516 4.054 20 0 JIADLN COc1cc(S(=O)(=O)Nc2cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncn2)ccc1F ZINC001200375541 1068312531 /nfs/dbraw/zinc/31/25/31/1068312531.db2.gz PZVFCKKXSBXFJA-UHFFFAOYSA-N 0 2 498.533 4.102 20 0 JIADLN Cc1ccc(NC(=O)C2CCN(C(=O)c3cc(Br)cc(Br)c3O)CC2)nc1 ZINC001353582573 1068346968 /nfs/dbraw/zinc/34/69/68/1068346968.db2.gz JFNRNOPHAYOGAX-UHFFFAOYSA-N 0 2 497.187 4.112 20 0 JIADLN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)CCCc3ccccc3)cc2)nc(C)n1 ZINC001353949129 1068790945 /nfs/dbraw/zinc/79/09/45/1068790945.db2.gz HPAJAOLZZKVERA-KRWDZBQOSA-N 0 2 452.580 4.492 20 0 JIADLN Cc1ccc2snc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)c2c1 ZINC001353949380 1068791904 /nfs/dbraw/zinc/79/19/04/1068791904.db2.gz KTYCVHSBXFNCKV-UHFFFAOYSA-N 0 2 453.549 4.065 20 0 JIADLN O=C(Nc1ccccc1)NC1CCN(C(=O)c2cc(Br)cc(Br)c2O)CC1 ZINC001337093500 1066457105 /nfs/dbraw/zinc/45/71/05/1066457105.db2.gz KPHFEMOULIPNDG-UHFFFAOYSA-N 0 2 497.187 4.344 20 0 JIADLN Cc1ccc(NC(=O)CNC(=O)c2cc(Br)cc(Br)c2O)c(Cl)c1 ZINC001346835567 1066665568 /nfs/dbraw/zinc/66/55/68/1066665568.db2.gz HJOUVLMOYNSBHA-UHFFFAOYSA-N 0 2 476.552 4.248 20 0 JIADLN CCC[C@H](C)NC(=O)[C@H]1CCCN(C(=O)c2cc(Br)cc(Br)c2O)C1 ZINC001346853055 1066666660 /nfs/dbraw/zinc/66/66/60/1066666660.db2.gz XLEOZKBNYSKFTR-RYUDHWBXSA-N 0 2 476.209 4.074 20 0 JIADLN Cc1occ(C(F)(F)F)c1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1 ZINC001347897895 1066707077 /nfs/dbraw/zinc/70/70/77/1066707077.db2.gz HPGLDZVOJGSOCO-UHFFFAOYSA-N 0 2 454.430 4.067 20 0 JIADLN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CC[C@@H](c4ccccc4)C3)cc2)nc(C)n1 ZINC001348773437 1066776300 /nfs/dbraw/zinc/77/63/00/1066776300.db2.gz PBZONXZIZDOOQW-WOJBJXKFSA-N 0 2 450.564 4.417 20 0 JIADLN Cc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)c(C(F)(F)F)o1 ZINC001348773816 1066777082 /nfs/dbraw/zinc/77/70/82/1066777082.db2.gz SRJLYQNMCPQGNT-UHFFFAOYSA-N 0 2 454.430 4.067 20 0 JIADLN COCCCn1c(=O)c2ccc(C(=O)N3CCC[C@@H]3c3cccc(Cl)c3)cc2[nH]c1=S ZINC001317972439 1066823859 /nfs/dbraw/zinc/82/38/59/1066823859.db2.gz OYLVLOKFZVJRBZ-HXUWFJFHSA-N 0 2 457.983 4.352 20 0 JIADLN O=C(Nc1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1)c1cc2c(c(Br)c1)OCO2 ZINC001318035109 1066862595 /nfs/dbraw/zinc/86/25/95/1066862595.db2.gz AHXGPXUDRKQZIF-UHFFFAOYSA-N 0 2 493.179 4.199 20 0 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