smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c2c([nH]c1=NNC=C1C(=O)NC(=O)N(c3ccc(Br)cc3)C1=O)n(C)c(=O)n(C)c2=O ZINC000018128587 553605743 /nfs/dbraw/zinc/60/57/43/553605743.db2.gz RXYXOGUFKOFBNT-FLIBITNWSA-N 0 2 517.300 0.021 50 10 KCCALN COC(=O)[C@H](CCSC)NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(O)c-3c(=O)c2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000070681174 553605349 /nfs/dbraw/zinc/60/53/49/553605349.db2.gz OVFPMQHQVREOIF-VJWFSVJWSA-N 0 2 591.591 0.469 50 10 KCCALN COC(=O)[C@@H](NC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(O)c-3c(=O)c2O)[C@H](O)[C@@H](O)[C@@H]1O)C(C)C ZINC000070691836 553608631 /nfs/dbraw/zinc/60/86/31/553608631.db2.gz WKBWYWJYOAONEI-DEXKRLBHSA-N 0 2 559.524 0.371 50 10 biogenic KCCALN CCN1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@H]2CN(c4ccccc4)CCN32)C1=O ZINC000097968240 553929665 /nfs/dbraw/zinc/92/96/65/553929665.db2.gz GOGQTZPRLPFDGN-CKNGIZQFSA-N 0 2 557.567 0.684 50 10 KCCALN CCN1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@@H]2CN(c4ccccc4)CCN32)C1=O ZINC000097968241 553929597 /nfs/dbraw/zinc/92/95/97/553929597.db2.gz GOGQTZPRLPFDGN-CURYZJDOSA-N 0 2 557.567 0.684 50 10 KCCALN CN1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@H]2CN(c4ccccc4)CCN32)C1=O ZINC000097968361 553931319 /nfs/dbraw/zinc/93/13/19/553931319.db2.gz NWFTXQGLTACDOM-MTGKDYNDSA-N 0 2 543.540 0.294 50 10 KCCALN CN1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@@H]2CN(c4ccccc4)CCN32)C1=O ZINC000097968362 553931516 /nfs/dbraw/zinc/93/15/16/553931516.db2.gz NWFTXQGLTACDOM-LVSKKATPSA-N 0 2 543.540 0.294 50 10 KCCALN CCN1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@H]2CN(c4ccccc4)CCN32)C1=O ZINC000100961829 554542757 /nfs/dbraw/zinc/54/27/57/554542757.db2.gz GOGQTZPRLPFDGN-LUDQZLGDSA-N 0 2 557.567 0.684 50 10 KCCALN CCN1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@@H]2CN(c4ccccc4)CCN32)C1=O ZINC000100961833 554542791 /nfs/dbraw/zinc/54/27/91/554542791.db2.gz GOGQTZPRLPFDGN-PHJXOXRPSA-N 0 2 557.567 0.684 50 10 KCCALN CN1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@H]2CN(c4ccccc4)CCN32)C1=O ZINC000100962627 554542829 /nfs/dbraw/zinc/54/28/29/554542829.db2.gz NWFTXQGLTACDOM-ITICKHJUSA-N 0 2 543.540 0.294 50 10 KCCALN CN1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@@H]2CN(c4ccccc4)CCN32)C1=O ZINC000100962632 554542736 /nfs/dbraw/zinc/54/27/36/554542736.db2.gz NWFTXQGLTACDOM-ZPBCLNFZSA-N 0 2 543.540 0.294 50 10 KCCALN COC(=O)[C@@H](NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(O)c-3c(=O)c2O)[C@@H](O)[C@@H](O)[C@@H]1O)C(C)C ZINC000104014731 571371221 /nfs/dbraw/zinc/37/12/21/571371221.db2.gz WKBWYWJYOAONEI-KDPGIYFJSA-N 0 2 559.524 0.371 50 10 KCCALN COC(=O)[C@@H](NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(O)c-3c(=O)c2O)[C@@H](O)[C@H](O)[C@@H]1O)C(C)C ZINC000104014741 571371202 /nfs/dbraw/zinc/37/12/02/571371202.db2.gz WKBWYWJYOAONEI-ONZATYGPSA-N 0 2 559.524 0.371 50 10 KCCALN COC(=O)[C@H](CCSC)NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(O)c-3c(=O)c2O)[C@H](O)[C@H](O)[C@@H]1O ZINC000105371982 571404466 /nfs/dbraw/zinc/40/44/66/571404466.db2.gz OVFPMQHQVREOIF-FQTTXCJOSA-N 0 2 591.591 0.469 50 10 KCCALN COC(=O)[C@H](CCSC)NC(=O)[C@@H]1O[C@H](Oc2cc3oc(-c4ccccc4)cc(O)c-3c(=O)c2O)[C@H](O)[C@H](O)[C@@H]1O ZINC000105371987 571404503 /nfs/dbraw/zinc/40/45/03/571404503.db2.gz OVFPMQHQVREOIF-YQVJKRROSA-N 0 2 591.591 0.469 50 10 biogenic KCCALN COC(=O)[C@@H](NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(O)c-3c(=O)c2O)[C@H](O)[C@@H](O)[C@@H]1O)C(C)C ZINC000229891543 572165745 /nfs/dbraw/zinc/16/57/45/572165745.db2.gz WKBWYWJYOAONEI-XZZLKOAUSA-N 0 2 559.524 0.371 50 10 KCCALN COc1ccc(N2C(=O)NC(=O)C(=CNc3ccc4nc5c(=O)n(C)c(=O)n(C)c5nc4c3)C2=O)cc1 ZINC000230142204 572184507 /nfs/dbraw/zinc/18/45/07/572184507.db2.gz BTMLWHXKJNMISS-PTNGSMBKSA-N 0 2 501.459 0.768 50 10 KCCALN COC(=O)[C@H](CCSC)NC(=O)[C@@H]1O[C@H](Oc2cc3oc(-c4ccccc4)cc(O)c-3c(=O)c2O)[C@H](O)[C@@H](O)[C@H]1O ZINC000252694722 572281730 /nfs/dbraw/zinc/28/17/30/572281730.db2.gz OVFPMQHQVREOIF-LMYHBDGJSA-N 0 2 591.591 0.469 50 10 KCCALN COC(=O)[C@H](CCSC)NC(=O)[C@@H]1O[C@H](Oc2cc3oc(-c4ccccc4)cc(O)c-3c(=O)c2O)[C@H](O)[C@H](O)[C@H]1O ZINC000252694723 572281776 /nfs/dbraw/zinc/28/17/76/572281776.db2.gz OVFPMQHQVREOIF-PVPQLEKJSA-N 0 2 591.591 0.469 50 10 KCCALN COC(=O)[C@H](CCSC)NC(=O)[C@@H]1O[C@H](Oc2cc3oc(-c4ccccc4)cc(O)c-3c(=O)c2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000252694724 572281750 /nfs/dbraw/zinc/28/17/50/572281750.db2.gz OVFPMQHQVREOIF-WLKFNWFASA-N 0 2 591.591 0.469 50 10 KCCALN COC(=O)[C@H](CCSC)NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(O)c-3c(=O)c2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000253487726 572290791 /nfs/dbraw/zinc/29/07/91/572290791.db2.gz OVFPMQHQVREOIF-FEQPFNSBSA-N 0 2 591.591 0.469 50 10 KCCALN COC(=O)[C@H](CCSC)NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(O)c-3c(=O)c2O)[C@@H](O)[C@H](O)[C@@H]1O ZINC000253487727 572290770 /nfs/dbraw/zinc/29/07/70/572290770.db2.gz OVFPMQHQVREOIF-XYHJFTCLSA-N 0 2 591.591 0.469 50 10 KCCALN COC(=O)[C@@H](NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(O)c-3c(=O)c2O)[C@H](O)[C@H](O)[C@@H]1O)C(C)C ZINC000253488066 572291322 /nfs/dbraw/zinc/29/13/22/572291322.db2.gz WKBWYWJYOAONEI-PHCWRNBMSA-N 0 2 559.524 0.371 50 10 KCCALN CC[C@H](C)[C@H](NC(=O)[C@@H]1O[C@H](Oc2cc3oc(-c4ccccc4)cc(O)c-3c(=O)c2O)[C@H](O)[C@H](O)[C@@H]1O)C(=O)OC ZINC000822580935 1066243201 /nfs/dbraw/zinc/24/32/01/1066243201.db2.gz JQXNVCHABHYAPW-BGXKJUQBSA-N 0 2 573.551 0.762 50 10 KCCALN CC[C@H](C)[C@H](NC(=O)[C@@H]1O[C@H](Oc2cc3oc(-c4ccccc4)cc(O)c-3c(=O)c2O)[C@H](O)[C@H](O)[C@H]1O)C(=O)OC ZINC000822580936 1066243348 /nfs/dbraw/zinc/24/33/48/1066243348.db2.gz JQXNVCHABHYAPW-QWIMHHLMSA-N 0 2 573.551 0.762 50 10 KCCALN CC[C@H](C)[C@H](NC(=O)[C@@H]1O[C@H](Oc2cc3oc(-c4ccccc4)cc(O)c-3c(=O)c2O)[C@H](O)[C@@H](O)[C@H]1O)C(=O)OC ZINC000822580937 1066243450 /nfs/dbraw/zinc/24/34/50/1066243450.db2.gz JQXNVCHABHYAPW-RMJOFHBOSA-N 0 2 573.551 0.762 50 10 KCCALN CC[C@H](C)[C@H](NC(=O)[C@@H]1O[C@H](Oc2cc3oc(-c4ccccc4)cc(O)c-3c(=O)c2O)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)OC ZINC000822580938 1066243105 /nfs/dbraw/zinc/24/31/05/1066243105.db2.gz JQXNVCHABHYAPW-VSWAVCEDSA-N 0 2 573.551 0.762 50 10 KCCALN