smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1onc(-c2ccccc2Cl)c1C(=O)NC[C@@](C)(O)c1cc2ccccc2s1 ZINC000217506145 569447511 /nfs/dbraw/zinc/44/75/11/569447511.db2.gz RMGAZJVCFXDHHN-JOCHJYFZSA-N 0 0 426.925 5.156 50 70 IKIARN O=C(N1CCC[C@H](Cc2nc(-c3ccccc3F)no2)C1)C1(c2cccs2)CCCC1 ZINC000217799355 569453363 /nfs/dbraw/zinc/45/33/63/569453363.db2.gz UJZQPNLACYSGSL-QGZVFWFLSA-N 0 0 439.556 5.230 50 70 IKIARN O=C(c1ccccc1SC(F)F)N1CCC[C@@H](Cc2nc(-c3ccccc3F)no2)C1 ZINC000217800632 569453408 /nfs/dbraw/zinc/45/34/08/569453408.db2.gz BTSKWVOFOVZPNI-AWEZNQCLSA-N 0 0 447.482 5.285 50 70 IKIARN Cc1ccccc1-c1noc(C[C@H]2CCCN(C(=O)c3cccc(C(F)(F)F)c3)C2)n1 ZINC000217828138 569453802 /nfs/dbraw/zinc/45/38/02/569453802.db2.gz GUOFRNHXXKXTJG-MRXNPFEDSA-N 0 0 429.442 5.159 50 70 IKIARN Cc1ccccc1-c1noc(C[C@H]2CCCN(C(=O)c3ccccc3OC(F)(F)F)C2)n1 ZINC000217832098 569453927 /nfs/dbraw/zinc/45/39/27/569453927.db2.gz COYYWJQXTXKUEH-MRXNPFEDSA-N 0 0 445.441 5.039 50 70 IKIARN CCCCOc1ccc(NC(=O)N2CCC[C@H](Cc3nc(-c4ccccc4C)no3)C2)cc1 ZINC000217833678 568901676 /nfs/dbraw/zinc/90/16/76/568901676.db2.gz IOXYCULBASENEV-HXUWFJFHSA-N 0 0 448.567 5.711 50 70 IKIARN O=C(COc1ccc2c(c1)OCO2)Nc1ccccc1-c1csc(-c2ccccc2F)n1 ZINC000217651857 569451102 /nfs/dbraw/zinc/45/11/02/569451102.db2.gz IGMWGGIFGATKOR-UHFFFAOYSA-N 0 0 448.475 5.362 50 70 IKIARN O=C(N1CCC[C@@H](Cc2nc(-c3ccccc3F)no2)C1)C1(c2cccs2)CCCC1 ZINC000217799279 569453362 /nfs/dbraw/zinc/45/33/62/569453362.db2.gz UJZQPNLACYSGSL-KRWDZBQOSA-N 0 0 439.556 5.230 50 70 IKIARN O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC[C@@H](Cc2nc(-c3ccccc3F)no2)C1 ZINC000217802307 569453570 /nfs/dbraw/zinc/45/35/70/569453570.db2.gz BCNINVZLGVLCSR-AWEZNQCLSA-N 0 0 448.420 5.381 50 70 IKIARN COc1ccc(-c2n[nH]cc2C(=O)N[C@H](c2nc3ccccc3n2C(C)C)C(C)C)cc1 ZINC000218166703 557180780 /nfs/dbraw/zinc/18/07/80/557180780.db2.gz JDGVKQZSXASLAY-QFIPXVFZSA-N 0 0 431.540 5.143 50 70 IKIARN O=C(/C=C/c1ccccc1Cl)N1CCC[C@@H](Cc2nc(-c3ccccc3F)no2)C1 ZINC000217795205 568901651 /nfs/dbraw/zinc/90/16/51/568901651.db2.gz AYWHCKFQPTYOKR-PCUGXKRQSA-N 0 0 425.891 5.024 50 70 IKIARN COc1ccc(C(=O)COc2ccc3occ(-c4ccc(OC)c(OC)c4)c3c2)cc1OC ZINC000217736949 569452370 /nfs/dbraw/zinc/45/23/70/569452370.db2.gz GJVQIPVIQIKSQE-UHFFFAOYSA-N 0 0 448.471 5.396 50 70 biogenic IKIARN O=C(c1ccccc1SC(F)F)N1CCC[C@H](Cc2nc(-c3ccccc3F)no2)C1 ZINC000217800707 569453388 /nfs/dbraw/zinc/45/33/88/569453388.db2.gz BTSKWVOFOVZPNI-CQSZACIVSA-N 0 0 447.482 5.285 50 70 IKIARN O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC[C@H](Cc2nc(-c3ccccc3F)no2)C1 ZINC000217802380 569453556 /nfs/dbraw/zinc/45/35/56/569453556.db2.gz BCNINVZLGVLCSR-CQSZACIVSA-N 0 0 448.420 5.381 50 70 IKIARN O=C(COc1ccc(Cl)cc1Cl)Oc1ccc2sc(N3CCCCC3)nc2c1 ZINC000217462336 569446409 /nfs/dbraw/zinc/44/64/09/569446409.db2.gz XNBPUYBJVNGDHQ-UHFFFAOYSA-N 0 0 437.348 5.578 50 70 IKIARN COc1ccc(-c2coc3ccc(OCc4ccc(C(=O)OC(C)C)o4)cc32)cc1OC ZINC000217767091 569452990 /nfs/dbraw/zinc/45/29/90/569452990.db2.gz RCPYJIQHPCQYSV-UHFFFAOYSA-N 0 0 436.460 5.854 50 70 biogenic IKIARN COc1ccc(C2(C(=O)N[C@H](c3nc4ccccc4n3C(C)C)C(C)C)CCOCC2)cc1 ZINC000217961835 569455342 /nfs/dbraw/zinc/45/53/42/569455342.db2.gz HPWPFZXTXGQZAQ-DEOSSOPVSA-N 0 0 449.595 5.188 50 70 biogenic IKIARN COc1ccc(-c2coc3ccc(OCC(=O)c4ccc(NC(C)=O)cc4)cc32)cc1OC ZINC000217797265 569453410 /nfs/dbraw/zinc/45/34/10/569453410.db2.gz HRRTXEGASYKBPK-UHFFFAOYSA-N 0 0 445.471 5.337 50 70 biogenic IKIARN O=C(/C=C/c1ccccc1Cl)N1CCC[C@H](Cc2nc(-c3ccccc3F)no2)C1 ZINC000217795112 569453412 /nfs/dbraw/zinc/45/34/12/569453412.db2.gz AYWHCKFQPTYOKR-LPQFERQCSA-N 0 0 425.891 5.024 50 70 IKIARN Cc1ccccc1-c1noc(C[C@@H]2CCCN(C(=O)c3ccccc3OC(F)(F)F)C2)n1 ZINC000217832059 569453902 /nfs/dbraw/zinc/45/39/02/569453902.db2.gz COYYWJQXTXKUEH-INIZCTEOSA-N 0 0 445.441 5.039 50 70 IKIARN Cc1ccccc1-c1noc(C[C@H]2CCCN(C(=O)Nc3ccc(C(F)(F)F)cc3)C2)n1 ZINC000217833227 569453908 /nfs/dbraw/zinc/45/39/08/569453908.db2.gz ACADXBIJCFKDET-MRXNPFEDSA-N 0 0 444.457 5.550 50 70 IKIARN CCCCOc1ccc(NC(=O)N2CCC[C@@H](Cc3nc(-c4ccccc4C)no3)C2)cc1 ZINC000217833792 569453923 /nfs/dbraw/zinc/45/39/23/569453923.db2.gz IOXYCULBASENEV-FQEVSTJZSA-N 0 0 448.567 5.711 50 70 IKIARN Cn1nc(CN(C(=O)C2(c3ccc(Cl)cc3)CCCC2)C2CCCC2)c2c1CCC2 ZINC000217909651 569454805 /nfs/dbraw/zinc/45/48/05/569454805.db2.gz QPPRQVMCMZUPTO-UHFFFAOYSA-N 0 0 426.004 5.345 50 70 IKIARN CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)N1CCCC[C@H]1c1cccnc1 ZINC000218110971 569456393 /nfs/dbraw/zinc/45/63/93/569456393.db2.gz TVAWPOZLAMHKJD-PMACEKPBSA-N 0 0 433.379 5.654 50 70 biogenic IKIARN Cn1nc(-c2ccc(F)cc2)cc1C(=O)N1CCS[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000217631697 569450378 /nfs/dbraw/zinc/45/03/78/569450378.db2.gz YMBOXNRSLXOJBC-HXUWFJFHSA-N 0 0 435.446 5.133 50 70 IKIARN Cn1nc(-c2ccc(F)cc2)cc1C(=O)N1CCS[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000217631787 569450623 /nfs/dbraw/zinc/45/06/23/569450623.db2.gz YMBOXNRSLXOJBC-FQEVSTJZSA-N 0 0 435.446 5.133 50 70 IKIARN COC(=O)c1cccc(COc2ccc3occ(-c4cc(OC)c(OC)c(OC)c4)c3c2)c1 ZINC000217786941 569453207 /nfs/dbraw/zinc/45/32/07/569453207.db2.gz BLBZTUATDCQXRS-UHFFFAOYSA-N 0 0 448.471 5.491 50 70 biogenic IKIARN Cc1ccccc1-c1noc(C[C@@H]2CCCN(C(=O)Nc3ccc(C(F)(F)F)cc3)C2)n1 ZINC000217833151 569453901 /nfs/dbraw/zinc/45/39/01/569453901.db2.gz ACADXBIJCFKDET-INIZCTEOSA-N 0 0 444.457 5.550 50 70 IKIARN Cc1onc(-c2ccccc2Cl)c1C(=O)N(Cc1nn(C)c2c1CCC2)C1CCCC1 ZINC000217910040 569454825 /nfs/dbraw/zinc/45/48/25/569454825.db2.gz WGRSYLDDQMHWEC-UHFFFAOYSA-N 0 0 438.959 5.111 50 70 IKIARN CC(C)(Oc1ccc([C@H]2CC2(Cl)Cl)cc1)C(=O)N1CCCC[C@H]1c1cccnc1 ZINC000218111046 569456401 /nfs/dbraw/zinc/45/64/01/569456401.db2.gz TVAWPOZLAMHKJD-UXHICEINSA-N 0 0 433.379 5.654 50 70 biogenic IKIARN CC(C)[C@H](NC(=O)CC1(n2cccc2)CCSCC1)c1nc2ccccc2n1C(C)C ZINC000218363324 557195308 /nfs/dbraw/zinc/19/53/08/557195308.db2.gz DMGWOKSVKWBOFE-QHCPKHFHSA-N 0 0 438.641 5.545 50 70 IKIARN Cc1[nH]nc(-c2ccc(Cl)cc2)c1CC(=O)N[C@@H](CC(C)C)c1nc2ccccc2[nH]1 ZINC000218567484 557208027 /nfs/dbraw/zinc/20/80/27/557208027.db2.gz DVXQKLKKEXAAOH-NRFANRHFSA-N 0 0 435.959 5.361 50 70 IKIARN Cc1onc(-c2ccccc2Cl)c1C(=O)NC[C@](C)(O)c1cc2ccccc2s1 ZINC000217506062 569447521 /nfs/dbraw/zinc/44/75/21/569447521.db2.gz RMGAZJVCFXDHHN-QFIPXVFZSA-N 0 0 426.925 5.156 50 70 IKIARN Cc1ccccc1-c1noc(C[C@@H]2CCCN(C(=O)c3cccc(C(F)(F)F)c3)C2)n1 ZINC000217828067 569453806 /nfs/dbraw/zinc/45/38/06/569453806.db2.gz GUOFRNHXXKXTJG-INIZCTEOSA-N 0 0 429.442 5.159 50 70 IKIARN