smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1nccnc1N[C@@H]1CCOC[C@H]1OCc1ccccn1 ZINC000218410614 201539843 /nfs/dbraw/zinc/53/98/43/201539843.db2.gz HFJBGFQTHXYLHC-ZIAGYGMSSA-N 0 0 316.361 1.666 50 70 DDIARN O=S(=O)(C1CC1)N1CCC[C@H](Cc2nc(C3CC3)no2)C1 ZINC000217821737 407509577 /nfs/dbraw/zinc/50/95/77/407509577.db2.gz MVWJKCJYZGHHKH-SNVBAGLBSA-N 0 0 311.407 1.694 50 70 DDIARN O=C(Cc1c(F)cccc1Cl)N1CC(N2C(=O)CCC2=O)C1 ZINC000217716573 407508774 /nfs/dbraw/zinc/50/87/74/407508774.db2.gz JJVAIWAWRBQLGS-UHFFFAOYSA-N 0 0 324.739 1.381 50 70 DDIARN O=C(N[C@@H]1COCC[C@@H]1OCCO)c1cc(F)c(F)c(F)c1 ZINC000218312783 407514539 /nfs/dbraw/zinc/51/45/39/407514539.db2.gz MWAYVYDGNKSDGA-NEPJUHHUSA-N 0 0 319.279 1.000 50 70 DDIARN Cn1nccc1CN1C(=O)N[C@]2(CCc3ccccc3C2)C1=O ZINC000161165310 408566135 /nfs/dbraw/zinc/56/61/35/408566135.db2.gz VIBQFOOIMONHAM-KRWDZBQOSA-N 0 0 310.357 1.400 50 70 DDIARN Nc1nc(CCCNC(=O)c2nnc3n2CCCCC3)cs1 ZINC000217918735 563715358 /nfs/dbraw/zinc/71/53/58/563715358.db2.gz QGBWTULHVVXJEL-UHFFFAOYSA-N 0 0 320.422 1.406 50 70 DDIARN Cc1ccccc1OC[C@H](O)C(=O)N(C)Cc1cnccn1 ZINC000217852876 407509672 /nfs/dbraw/zinc/50/96/72/407509672.db2.gz ZCAFLQXANJZFJV-AWEZNQCLSA-N 0 0 301.346 1.183 50 70 DDIARN Cc1nnc([C@H](C)NC(=O)c2cc(=O)[nH]c3ccc(F)cc32)[nH]1 ZINC000217480304 407504501 /nfs/dbraw/zinc/50/45/01/407504501.db2.gz VFFJHPLMYRWBBS-ZETCQYMHSA-N 0 0 315.308 1.585 50 70 DDIARN Cn1ncnc1[C@@H](NC(=O)Cn1cnc2ccccc21)C1CC1 ZINC000218131093 407513260 /nfs/dbraw/zinc/51/32/60/407513260.db2.gz KTDGFNYCMDDFHR-HNNXBMFYSA-N 0 0 310.361 1.432 50 70 DDIARN COC(=O)C[C@H](CC(C)C)c1c(O)c(C(=O)OC)c[nH]c1=O ZINC000218065437 407513614 /nfs/dbraw/zinc/51/36/14/407513614.db2.gz HXTROIBRCKIMJQ-VIFPVBQESA-N 0 0 311.334 1.560 50 70 DDIARN CC1=NO[C@H](C(=O)N2CCC3(CC2)c2ccccc2NC3=O)C1 ZINC000218378462 407519799 /nfs/dbraw/zinc/51/97/99/407519799.db2.gz FOAIOMWWKMXGPN-AWEZNQCLSA-N 0 0 313.357 1.664 50 70 DDIARN C[C@@]1(CNC(=O)N2CCN(Cc3ccccn3)CC2)CCCO1 ZINC000160665643 408510001 /nfs/dbraw/zinc/51/00/01/408510001.db2.gz DHACACQLHUMFTH-KRWDZBQOSA-N 0 0 318.421 1.478 50 70 DDIARN Cc1ccccc1C(=O)N1Cc2cnc(N3CCOCC3)nc2C1 ZINC000217606519 281333325 /nfs/dbraw/zinc/33/33/25/281333325.db2.gz VXFHQJDSIROSRA-UHFFFAOYSA-N 0 0 324.384 1.778 50 70 DDIARN Cc1nccc(C2CCN(C(=O)CCCn3cncn3)CC2)n1 ZINC000217167231 484144765 /nfs/dbraw/zinc/14/47/65/484144765.db2.gz QNPATZVLWVIOPF-UHFFFAOYSA-N 0 0 314.393 1.563 50 70 DDIARN Cc1cc(CC(=O)NCc2ccc(N3CCCC3=O)cc2)on1 ZINC000218242704 201534987 /nfs/dbraw/zinc/53/49/87/201534987.db2.gz BCUCCTCRTIYTTJ-UHFFFAOYSA-N 0 0 313.357 1.969 50 70 DDIARN O=C(CCCn1cncn1)N1CC(Oc2ccccc2F)C1 ZINC000217550505 407505214 /nfs/dbraw/zinc/50/52/14/407505214.db2.gz BORUZCVOGLVWIK-UHFFFAOYSA-N 0 0 304.325 1.487 50 70 DDIARN COc1cc(C(=O)N[C@@H]2COCC[C@H]2OC)c2ccccc2n1 ZINC000217781511 407507320 /nfs/dbraw/zinc/50/73/20/407507320.db2.gz QOTFRUVNKAJZIV-HUUCEWRRSA-N 0 0 316.357 1.777 50 70 DDIARN Cc1cc(-c2cccs2)nn1CCNC(=O)N1CCNC1=O ZINC000217876439 407510356 /nfs/dbraw/zinc/51/03/56/407510356.db2.gz JPCXUUOOWYVRND-UHFFFAOYSA-N 0 0 319.390 1.655 50 70 DDIARN CNc1cc(C(=O)N[C@@H](c2cnn(C)c2)[C@H]2C[C@@H](O)C2)ccn1 ZINC000218170044 407511800 /nfs/dbraw/zinc/51/18/00/407511800.db2.gz KTOFCDHIVZBEOH-UXIGCNINSA-N 0 0 315.377 1.099 50 70 DDIARN Cc1ccccc1OC[C@@H](O)C(=O)NCc1ccncc1C ZINC000218516068 407518403 /nfs/dbraw/zinc/51/84/03/407518403.db2.gz CAAHBRPWLSLNMM-OAHLLOKOSA-N 0 0 300.358 1.755 50 70 DDIARN Cc1noc(C)c1C(=O)N1CCCN(c2ncccn2)CC1 ZINC000218655266 407521317 /nfs/dbraw/zinc/52/13/17/407521317.db2.gz SLOLEPOTLZWIEH-UHFFFAOYSA-N 0 0 301.350 1.434 50 70 DDIARN Cc1nc2ccccn2c1CN1CC[NH+](C2CCOCC2)CC1 ZINC000160938649 408543114 /nfs/dbraw/zinc/54/31/14/408543114.db2.gz HNOBTXIRQJYZRY-UHFFFAOYSA-N 0 0 314.433 1.939 50 70 DDIARN COCc1noc(CN2CCN([C@@H](C)c3ccccn3)CC2)n1 ZINC000159655880 186133621 /nfs/dbraw/zinc/13/36/21/186133621.db2.gz XYLPGHMVMDMRKJ-ZDUSSCGKSA-N 0 0 317.393 1.490 50 70 DDIARN O=C([C@@H]1CC=CCC1)N1Cc2cnc(N3CCOCC3)nc2C1 ZINC000217609931 407503719 /nfs/dbraw/zinc/50/37/19/407503719.db2.gz YGBWZOXTPXKKCM-CYBMUJFWSA-N 0 0 314.389 1.512 50 70 DDIARN COc1cc(C(=O)N[C@@H]2COCC[C@H]2O)c2ccccc2n1 ZINC000218016267 484146599 /nfs/dbraw/zinc/14/65/99/484146599.db2.gz JCHFKDIVNYSWJZ-ZIAGYGMSSA-N 0 0 302.330 1.123 50 70 DDIARN CC(=O)NCCNC(=O)Nc1ccnn1Cc1cccc(C)c1 ZINC000160119415 354237018 /nfs/dbraw/zinc/23/70/18/354237018.db2.gz PLDHIJONHRULAH-UHFFFAOYSA-N 0 0 315.377 1.497 50 70 DDIARN O=C(c1ccccc1OCCc1ccccc1)N1CCNC(=O)C1 ZINC000217494905 407504265 /nfs/dbraw/zinc/50/42/65/407504265.db2.gz YURXSWNXLTZIOH-UHFFFAOYSA-N 0 0 324.380 1.880 50 70 DDIARN O=C(c1cccs1)N1CC(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)C1 ZINC000217719246 407506787 /nfs/dbraw/zinc/50/67/87/407506787.db2.gz YIALIHMHAVPEBI-RYUDHWBXSA-N 0 0 316.382 1.524 50 70 DDIARN CNc1cc(C(=O)N[C@H](c2cnn(C)c2)[C@H]2C[C@@H](O)C2)ccn1 ZINC000218170094 407511985 /nfs/dbraw/zinc/51/19/85/407511985.db2.gz KTOFCDHIVZBEOH-WHOFXGATSA-N 0 0 315.377 1.099 50 70 DDIARN COc1cn(CC(=O)Nc2c(C)nn(C)c2C)c(C)cc1=O ZINC000218164492 407512070 /nfs/dbraw/zinc/51/20/70/407512070.db2.gz DGTMTSRIIKSWMH-UHFFFAOYSA-N 0 0 304.350 1.154 50 70 DDIARN O=C(N[C@H](CO)c1ccccc1)c1ccc(Cn2cnnn2)cc1 ZINC000218375275 201537205 /nfs/dbraw/zinc/53/72/05/201537205.db2.gz XNDJCTUKUIKPPG-MRXNPFEDSA-N 0 0 323.356 1.185 50 70 DDIARN O=C([C@H]1CCOC1)N1CCC[C@H](Cc2nc(C3CC3)no2)C1 ZINC000217816917 407510022 /nfs/dbraw/zinc/51/00/22/407510022.db2.gz OYPUHGCLSWOYNN-YPMHNXCESA-N 0 0 305.378 1.765 50 70 DDIARN O=c1cc(CN2CCCCC2)oc(CN2CCOCC2)c1O ZINC000217657457 407506831 /nfs/dbraw/zinc/50/68/31/407506831.db2.gz ASYZUWMATXSXAM-UHFFFAOYSA-N 0 0 308.378 1.164 50 70 DDIARN Cc1ccc(O[C@H]2COCC[C@H]2Nc2ncc(F)cn2)cn1 ZINC000218093605 407513628 /nfs/dbraw/zinc/51/36/28/407513628.db2.gz TVLXDRNPCOFWKV-KGLIPLIRSA-N 0 0 304.325 1.968 50 70 DDIARN CO[C@@H]1COCC[C@H]1NC(=O)CCc1nc2cc(F)ccc2[nH]1 ZINC000218348411 407514837 /nfs/dbraw/zinc/51/48/37/407514837.db2.gz CDBKJNBOPWAOHV-TZMCWYRMSA-N 0 0 321.352 1.555 50 70 DDIARN O=C(NCc1ccccc1-n1cncn1)c1ccn(C(F)F)n1 ZINC000218438406 407519983 /nfs/dbraw/zinc/51/99/83/407519983.db2.gz PFYSTJFGXKZNCB-UHFFFAOYSA-N 0 0 318.287 1.789 50 70 DDIARN CCC[C@@H](NC(C)=O)C(=O)NCc1ccc2[nH]c(C)nc2c1 ZINC000218504091 407520191 /nfs/dbraw/zinc/52/01/91/407520191.db2.gz YPLPVRLKFXZOPN-CQSZACIVSA-N 0 0 302.378 1.792 50 70 DDIARN CCc1nccn1CC(=O)N1CCCC[C@H]1CN1CCOCC1 ZINC000218766635 407524484 /nfs/dbraw/zinc/52/44/84/407524484.db2.gz WJNBNUBEOKODSK-HNNXBMFYSA-N 0 0 320.437 1.159 50 70 DDIARN CC[C@H](C)[C@H](C(=O)N[C@@H](C)CO)N1Cc2ccccc2C1=O ZINC000217923913 563944384 /nfs/dbraw/zinc/94/43/84/563944384.db2.gz AMGGOCMQKIFDJI-SLEUVZQESA-N 0 0 304.390 1.554 50 70 DDIARN CSCC[C@@H](O)C(=O)N(C)Cc1ccc(-n2cccn2)cc1 ZINC000217906163 201527512 /nfs/dbraw/zinc/52/75/12/201527512.db2.gz ZSYKSWPJPAQWMQ-OAHLLOKOSA-N 0 0 319.430 1.945 50 70 DDIARN CN(C(=O)[C@@H]1CSCN1)[C@@H]1CCN(c2ccccc2F)C1=O ZINC000159935397 197374924 /nfs/dbraw/zinc/37/49/24/197374924.db2.gz DJETWRNOTQENES-WCQYABFASA-N 0 0 323.393 1.052 50 70 DDIARN CSc1ncccc1C(=O)N1CC[C@]2(CN(C)C(=O)O2)C1 ZINC000217417729 407503828 /nfs/dbraw/zinc/50/38/28/407503828.db2.gz WEMZQQPJXBFJJU-AWEZNQCLSA-N 0 0 307.375 1.470 50 70 DDIARN Cc1nonc1CC(=O)N[C@@H](C)c1nc(-c2ccccn2)no1 ZINC000217691793 407506916 /nfs/dbraw/zinc/50/69/16/407506916.db2.gz MDJAKCRXGVDPSH-VIFPVBQESA-N 0 0 314.305 1.243 50 70 DDIARN O=C(Cc1ccsc1)N1CC[C@H](N2C(=O)CSC2=O)C1 ZINC000217786881 407508051 /nfs/dbraw/zinc/50/80/51/407508051.db2.gz KOOPFHBIJQXHIT-JTQLQIEISA-N 0 0 310.400 1.587 50 70 DDIARN CCNC(=O)[C@H]1CCN(C(=O)c2ccccc2OC(F)F)C1 ZINC000218174262 407512357 /nfs/dbraw/zinc/51/23/57/407512357.db2.gz WMKZHQPLFQMKJZ-JTQLQIEISA-N 0 0 312.316 1.886 50 70 DDIARN Cc1nc(C)c(CC(=O)NCc2nccn2C(C)C)c(=O)[nH]1 ZINC000218326542 407515711 /nfs/dbraw/zinc/51/57/11/407515711.db2.gz ZSSOJMJFMQUZNJ-UHFFFAOYSA-N 0 0 303.366 1.023 50 70 DDIARN O=C(N[C@@H]1CCOC[C@H]1OCCO)c1cc(F)cc(Cl)c1 ZINC000218322683 407515744 /nfs/dbraw/zinc/51/57/44/407515744.db2.gz OAZJIWYVOFNEHH-CHWSQXEVSA-N 0 0 317.744 1.375 50 70 DDIARN Cc1cc(C[C@H](C)NC(=O)Nc2cnn(CC(F)F)c2)[nH]n1 ZINC000160901610 408537325 /nfs/dbraw/zinc/53/73/25/408537325.db2.gz MGDFTMBEFFYWQI-QMMMGPOBSA-N 0 0 312.324 1.932 50 70 DDIARN Cc1nc2ccccn2c1C(=O)N1Cc2nc(C)n(C)c(=O)c2C1 ZINC000218539411 333393687 /nfs/dbraw/zinc/39/36/87/333393687.db2.gz NVROKYATKZJPRD-UHFFFAOYSA-N 0 0 323.356 1.201 50 70 DDIARN CN(Cc1nc2cc(Cl)ccc2[nH]1)C(=O)c1c[nH]c(=O)cn1 ZINC000217207417 484145564 /nfs/dbraw/zinc/14/55/64/484145564.db2.gz WMYXYQCBNKPONB-UHFFFAOYSA-N 0 0 317.736 1.984 50 70 DDIARN CCOC(=O)[C@@H]1CC[C@H](NC(=O)[C@@H]2CCCN2C(=O)C2CC2)C1 ZINC000159527414 354234213 /nfs/dbraw/zinc/23/42/13/354234213.db2.gz FUAWXLYLGWAKAM-RDBSUJKOSA-N 0 0 322.405 1.235 50 70 DDIARN O=C(NCc1cccc(F)c1)N1CCCn2nc(CO)cc2C1 ZINC000217085460 201509290 /nfs/dbraw/zinc/50/92/90/201509290.db2.gz CCCWWEQMFCSUJT-UHFFFAOYSA-N 0 0 318.352 1.630 50 70 DDIARN Cc1noc(C)c1S(=O)(=O)NCCSC1CCOCC1 ZINC000217709367 201522501 /nfs/dbraw/zinc/52/25/01/201522501.db2.gz VKJVKVGRNWBXHN-UHFFFAOYSA-N 0 0 320.436 1.482 50 70 DDIARN Cc1nc(CN(C)C(=O)Cc2c(C)nc(C)[nH]c2=O)cs1 ZINC000217626849 407503882 /nfs/dbraw/zinc/50/38/82/407503882.db2.gz RQIJZVLTNPDZGK-UHFFFAOYSA-N 0 0 306.391 1.353 50 70 DDIARN COC(=O)N[C@@H](C)C(=O)N1CC(c2nc3ccccc3[nH]2)C1 ZINC000218150276 407511540 /nfs/dbraw/zinc/51/15/40/407511540.db2.gz QMIGMFODWFRRIC-VIFPVBQESA-N 0 0 302.334 1.233 50 70 DDIARN NC(=O)c1ccc(N[C@H](Cc2ccccn2)[C@H]2C[C@@H](O)C2)nc1 ZINC000218216043 407515739 /nfs/dbraw/zinc/51/57/39/407515739.db2.gz FSOYWOLNMMOQDU-BPLDGKMQSA-N 0 0 312.373 1.370 50 70 DDIARN COCc1nc(C)cc(N2CCC[C@@H]2CN2CCOCC2)n1 ZINC000160400898 408479835 /nfs/dbraw/zinc/47/98/35/408479835.db2.gz ZERPEMLZRWAHOK-CQSZACIVSA-N 0 0 306.410 1.232 50 70 DDIARN C[C@H](O)c1cc2n(n1)CCN(c1cccc(C(=O)N(C)C)n1)C2 ZINC000217555906 201519475 /nfs/dbraw/zinc/51/94/75/201519475.db2.gz CXHNYNSBPKOCIN-NSHDSACASA-N 0 0 315.377 1.053 50 70 DDIARN O=C(c1cccs1)N1Cc2cnc(N3CCOCC3)nc2C1 ZINC000217606273 201521315 /nfs/dbraw/zinc/52/13/15/201521315.db2.gz BCPVDHSUVGJJSC-UHFFFAOYSA-N 0 0 316.386 1.531 50 70 DDIARN CN(C)C(=O)OCCN1CCN(CC(F)(F)F)CC1(C)C ZINC000160532770 354238887 /nfs/dbraw/zinc/23/88/87/354238887.db2.gz RLASXAKASLYOFV-UHFFFAOYSA-N 0 0 311.348 1.643 50 70 DDIARN O=C(COc1ccc2nncn2n1)N1CCC[C@H]1c1ccccn1 ZINC000217640811 407503267 /nfs/dbraw/zinc/50/32/67/407503267.db2.gz AFHAIZYLBHFUEB-ZDUSSCGKSA-N 0 0 324.344 1.262 50 70 DDIARN COCCn1cncc1CNC(=O)CCc1ccc(O)cc1 ZINC000218152508 407513231 /nfs/dbraw/zinc/51/32/31/407513231.db2.gz DFPVSUZMNCDXEM-UHFFFAOYSA-N 0 0 303.362 1.484 50 70 DDIARN CSCC[C@@H](CO)NC(=O)Cn1cnc(-c2ccccc2)c1 ZINC000218184465 407513250 /nfs/dbraw/zinc/51/32/50/407513250.db2.gz NHSNLZGMXNDSTE-AWEZNQCLSA-N 0 0 319.430 1.780 50 70 DDIARN Cc1ccccc1CNC(=O)Cn1c(=O)onc1-c1cccnc1 ZINC000161288199 408581844 /nfs/dbraw/zinc/58/18/44/408581844.db2.gz OPDVOXMLVRRPQN-UHFFFAOYSA-N 0 0 324.340 1.523 50 70 DDIARN Cc1cc(C[C@@H](C)NC(=O)c2cnc3ccccn3c2=O)n[nH]1 ZINC000161377086 408595445 /nfs/dbraw/zinc/59/54/45/408595445.db2.gz DFFQHYXPEAXMGP-SNVBAGLBSA-N 0 0 311.345 1.087 50 70 DDIARN O=C(N[C@@H](CCn1cncn1)c1ccccc1)c1c[nH]c(=O)cn1 ZINC000217193809 484145533 /nfs/dbraw/zinc/14/55/33/484145533.db2.gz SQBUGGNOBIMMQZ-ZDUSSCGKSA-N 0 0 324.344 1.335 50 70 DDIARN Cc1cc(C)n(CCCN(C)C(=O)CCC2=NNC(=O)CC2)n1 ZINC000217448466 201516366 /nfs/dbraw/zinc/51/63/66/201516366.db2.gz XJKRGMZENSDDRF-UHFFFAOYSA-N 0 0 319.409 1.395 50 70 DDIARN Cc1ccnc(SCC(=O)NCc2[nH]nc3c2CCC3)n1 ZINC000218107944 407513485 /nfs/dbraw/zinc/51/34/85/407513485.db2.gz AEYRPCVKBBMMEV-UHFFFAOYSA-N 0 0 303.391 1.405 50 70 DDIARN CO[C@@H]1CCOC[C@H]1NC(=O)c1cnoc1-c1ccccc1 ZINC000218263311 407515416 /nfs/dbraw/zinc/51/54/16/407515416.db2.gz JBGCXHQIMYLLLU-ZIAGYGMSSA-N 0 0 302.330 1.875 50 70 DDIARN CSCC[C@@H](CO)NC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 ZINC000218262821 407516583 /nfs/dbraw/zinc/51/65/83/407516583.db2.gz SPRNRTQZRMBKGI-OLZOCXBDSA-N 0 0 322.430 1.270 50 70 DDIARN COc1ccc(C2(C(=O)N[C@@H]3CCOC[C@H]3OC)CC2)cc1 ZINC000218498996 407518482 /nfs/dbraw/zinc/51/84/82/407518482.db2.gz BMTHQVMPWZIBEF-HUUCEWRRSA-N 0 0 305.374 1.647 50 70 DDIARN NC(=O)C[C@@H](c1ccco1)c1c(=O)[nH][nH]c1Cc1ccccc1 ZINC000218462254 407518548 /nfs/dbraw/zinc/51/85/48/407518548.db2.gz FEKSTCAGIZUZOE-LBPRGKRZSA-N 0 0 311.341 1.894 50 70 DDIARN CNC(=O)Cc1ccc(C[C@@H]2CC(=O)N(CCOC)C2)cc1 ZINC000218539895 333393651 /nfs/dbraw/zinc/39/36/51/333393651.db2.gz QHMXCGPJAKCWIP-OAHLLOKOSA-N 0 0 304.390 1.013 50 70 DDIARN COC[C@@](C)(O)CNC(=O)c1cc(Br)cs1 ZINC000217570910 201519350 /nfs/dbraw/zinc/51/93/50/201519350.db2.gz PGWBIIPFAZCYQF-JTQLQIEISA-N 0 0 308.197 1.638 50 70 DDIARN Cc1oncc1C(=O)N1CCC([C@H](O)c2ccccn2)CC1 ZINC000218078756 201531792 /nfs/dbraw/zinc/53/17/92/201531792.db2.gz JRVSBWDNSHYDMM-HNNXBMFYSA-N 0 0 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