smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1ccc(CCNC(=O)C(=O)N[C@H]2CCNC2=O)cc1 ZINC001350464282 886174923 /nfs/dbraw/zinc/17/49/23/886174923.db2.gz ANDTZNLNCGKRMA-NSHDSACASA-N 0 0 290.323 -1.068 20 10 CACDRN CC(=O)NCC(=O)NCC(=O)NCc1cc(O)ccc1O ZINC001455357511 892041894 /nfs/dbraw/zinc/04/18/94/892041894.db2.gz SBPPHXXOLJYIRT-UHFFFAOYSA-N 0 0 295.295 -1.034 20 10 CACDRN CNS(=O)(=O)NCC(=O)NCc1ccc(O)c(O)c1 ZINC001465953342 892213134 /nfs/dbraw/zinc/21/31/34/892213134.db2.gz FLVMLFSHWIWAGF-UHFFFAOYSA-N 0 0 289.313 -1.232 20 10 CACDRN CC(=O)NCC(=O)NCC(=O)NCc1c(O)cccc1O ZINC001472063470 892382318 /nfs/dbraw/zinc/38/23/18/892382318.db2.gz LBUIHOVCDSSGIJ-UHFFFAOYSA-N 0 0 295.295 -1.034 20 10 CACDRN COc1nccnc1NNC=C1C(=O)NC(=S)NC1=O ZINC000763364168 582148608 /nfs/dbraw/zinc/14/86/08/582148608.db2.gz VRZNHLXNKLOXSJ-UHFFFAOYSA-N 0 0 294.296 -1.184 20 10 CACDRN CC(=O)C(=O)COC(=O)[C@H]1CCCN(S(N)(=O)=O)C1 ZINC000815265882 582173163 /nfs/dbraw/zinc/17/31/63/582173163.db2.gz WVTXLKZAMZVECF-QMMMGPOBSA-N 0 0 292.313 -1.397 20 10 CACDRN Cc1ccc(C(=O)NC[C@@H](O)C(N)=O)c(O)c1O ZINC000834573593 582211019 /nfs/dbraw/zinc/21/10/19/582211019.db2.gz LSFGNHMIUNGLMT-SSDOTTSWSA-N 0 0 254.242 -1.018 20 10 CACDRN O=C(CNC(=O)c1cccc(O)c1O)NCCO ZINC001149908832 779785029 /nfs/dbraw/zinc/78/50/29/779785029.db2.gz OEVDCSOISPWQIE-UHFFFAOYSA-N 0 0 254.242 -1.064 20 10 CACDRN Nc1ccc(CC(=O)N2CN[C@H](N)[C@@H]3NCN[C@H]32)cc1 ZINC001221265457 780411144 /nfs/dbraw/zinc/41/11/44/780411144.db2.gz MKNUEQWJKOULEY-AVGNSLFASA-N 0 0 276.344 -1.670 20 10 CACDRN O=C(CN1C(=O)CSC1=S)NC(CO)(CO)CO ZINC001144848640 781465205 /nfs/dbraw/zinc/46/52/05/781465205.db2.gz UDAKGAFHLBRUJX-UHFFFAOYSA-N 0 0 294.354 -2.321 20 10 CACDRN NC(=O)[C@@H](CO)NC(=O)CN1C(=O)CSC1=S ZINC001144848521 781465942 /nfs/dbraw/zinc/46/59/42/781465942.db2.gz QMZIDDFCUDDVTC-SCSAIBSYSA-N 0 0 277.327 -2.191 20 10 CACDRN O=C(CN1C(=O)CSC1=S)NC[C@@H](O)CO ZINC001144847723 781466175 /nfs/dbraw/zinc/46/61/75/781466175.db2.gz YKFGDYUHTXPHNG-RXMQYKEDSA-N 0 0 264.328 -1.684 20 10 CACDRN O=C(CCO)CNC(=O)CN1C(=O)CSC1=S ZINC001144848386 781466187 /nfs/dbraw/zinc/46/61/87/781466187.db2.gz NTHLEWPFIFUDGJ-UHFFFAOYSA-N 0 0 276.339 -1.086 20 10 CACDRN CNS(=O)(=O)NCC(=O)NCc1cccc(O)c1O ZINC001176576829 781604306 /nfs/dbraw/zinc/60/43/06/781604306.db2.gz TXWBWPQTSNADIF-UHFFFAOYSA-N 0 0 289.313 -1.232 20 10 CACDRN NC(=O)[C@@H](CO)NC(=O)CCc1ccc(O)c(O)c1 ZINC001182155400 781713483 /nfs/dbraw/zinc/71/34/83/781713483.db2.gz HMDRIFYLHAEWAA-MRVPVSSYSA-N 0 0 268.269 -1.007 20 10 CACDRN NC(=O)CN1CCN(C(=O)c2cccc(O)c2O)CC1=O ZINC001451195044 891888111 /nfs/dbraw/zinc/88/81/11/891888111.db2.gz OZRNXSCWCZAKAU-UHFFFAOYSA-N 0 0 293.279 -1.133 20 10 CACDRN CCN1CCN(CC(=O)OCC(=O)C(C)=O)C(=O)C1=O ZINC000808503913 582170222 /nfs/dbraw/zinc/17/02/22/582170222.db2.gz OVNGXXICYWWXKM-UHFFFAOYSA-N 0 0 284.268 -1.622 20 10 CACDRN COc1cc(C(=O)NC2CN(CC(N)=O)C2)cc(OC)n1 ZINC001030612745 656319913 /nfs/dbraw/zinc/31/99/13/656319913.db2.gz ZZYQJNZIKBAZCZ-UHFFFAOYSA-N 0 0 294.311 -1.002 20 10 CACDRN CC(=O)NCC(=O)NCC(=O)NCc1cccc(O)c1O ZINC001303193399 778139611 /nfs/dbraw/zinc/13/96/11/778139611.db2.gz MAJKAHVIKUGCFF-UHFFFAOYSA-N 0 0 295.295 -1.034 20 10 CACDRN Nc1ccc(CC(=O)N2CN[C@H](N)[C@H]3NCN[C@H]32)cc1 ZINC001221265456 780411511 /nfs/dbraw/zinc/41/15/11/780411511.db2.gz MKNUEQWJKOULEY-AGIUHOORSA-N 0 0 276.344 -1.670 20 10 CACDRN Nc1c(=O)c(=O)c1NC(=O)CN1C(=O)CSC1=S ZINC001144841034 781466227 /nfs/dbraw/zinc/46/62/27/781466227.db2.gz OCHMNAOXQJBKFF-UHFFFAOYSA-N 0 0 285.306 -1.336 20 10 CACDRN NC(=O)[C@H](CO)NC(=O)CN1C(=O)CSC1=S ZINC001144848519 781466251 /nfs/dbraw/zinc/46/62/51/781466251.db2.gz QMZIDDFCUDDVTC-BYPYZUCNSA-N 0 0 277.327 -2.191 20 10 CACDRN COC(=O)CNC(=O)CNC(=O)c1cc(O)c(O)c(O)c1 ZINC001148589921 781537588 /nfs/dbraw/zinc/53/75/88/781537588.db2.gz QPZNMXHBLURDLW-UHFFFAOYSA-N 0 0 298.251 -1.178 20 10 CACDRN NC(=O)[C@H](CO)NC(=O)CCc1ccc(O)c(O)c1 ZINC001182155406 781713443 /nfs/dbraw/zinc/71/34/43/781713443.db2.gz HMDRIFYLHAEWAA-QMMMGPOBSA-N 0 0 268.269 -1.007 20 10 CACDRN O=C(N[C@@H]1CS(=O)(=O)C[C@H]1O)c1cccc(O)c1O ZINC001454428004 892003967 /nfs/dbraw/zinc/00/39/67/892003967.db2.gz ACEBRDXHJRZCDZ-VXNVDRBHSA-N 0 0 287.293 -1.015 20 10 CACDRN NC(=O)[C@@H](O)CNC(=O)Cc1ccc(O)c(O)c1 ZINC001467711516 892254246 /nfs/dbraw/zinc/25/42/46/892254246.db2.gz PSCQDFMHVGVHQG-VIFPVBQESA-N 0 0 254.242 -1.397 20 10 CACDRN O=C1NC(=S)NC(=O)C1=CNNc1ncncc1F ZINC000794185134 582164917 /nfs/dbraw/zinc/16/49/17/582164917.db2.gz KPDXSYRSTXNXMW-UHFFFAOYSA-N 0 0 282.260 -1.053 20 10 CACDRN Cc1ccc(C(=O)N[C@@H](CO)C(N)=O)c(O)c1O ZINC000804356489 582168856 /nfs/dbraw/zinc/16/88/56/582168856.db2.gz KGAOFWMAIXZQCL-ZETCQYMHSA-N 0 0 254.242 -1.018 20 10 CACDRN Cc1ccc(C(=O)NC[C@H](O)C(N)=O)c(O)c1O ZINC000834573594 582211161 /nfs/dbraw/zinc/21/11/61/582211161.db2.gz LSFGNHMIUNGLMT-ZETCQYMHSA-N 0 0 254.242 -1.018 20 10 CACDRN Nc1ccc(CC(=O)N2CN[C@H](N)[C@H]3NCN[C@@H]32)cc1 ZINC001221265558 780411437 /nfs/dbraw/zinc/41/14/37/780411437.db2.gz MKNUEQWJKOULEY-FRRDWIJNSA-N 0 0 276.344 -1.670 20 10 CACDRN COC(=O)[C@H](Cc1ccc(O)c(O)c1)NS(N)(=O)=O ZINC001260073972 780646457 /nfs/dbraw/zinc/64/64/57/780646457.db2.gz WMDFFTSQJXCHFJ-ZETCQYMHSA-N 0 0 290.297 -1.025 20 10 CACDRN CN(C[C@@H](O)CO)C(=O)CN1C(=O)CSC1=S ZINC001144841859 781465612 /nfs/dbraw/zinc/46/56/12/781465612.db2.gz XWOGVULMXJBTJV-ZCFIWIBFSA-N 0 0 278.355 -1.342 20 10 CACDRN NC(=O)CCNC(=O)CN1C(=O)CSC1=S ZINC001144848694 781465265 /nfs/dbraw/zinc/46/52/65/781465265.db2.gz VIGXBFNNRQPRKC-UHFFFAOYSA-N 0 0 261.328 -1.162 20 10 CACDRN NC(=O)C1(NC(=O)CN2C(=O)CSC2=S)CC1 ZINC001144846984 781465429 /nfs/dbraw/zinc/46/54/29/781465429.db2.gz CQPPBFMOSDEPQO-UHFFFAOYSA-N 0 0 273.339 -1.019 20 10 CACDRN CN(C[C@H](O)CO)C(=O)CN1C(=O)CSC1=S ZINC001144841858 781465734 /nfs/dbraw/zinc/46/57/34/781465734.db2.gz XWOGVULMXJBTJV-LURJTMIESA-N 0 0 278.355 -1.342 20 10 CACDRN C[C@@H](O)[C@@H](CO)NC(=O)CN1C(=O)CSC1=S ZINC001144840810 781466212 /nfs/dbraw/zinc/46/62/12/781466212.db2.gz DOOXKLGAIRTHRY-PHDIDXHHSA-N 0 0 278.355 -1.295 20 10 CACDRN CC(=O)NCC(=O)NCC(=O)NCc1ccc(O)c(O)c1 ZINC001324073664 884648678 /nfs/dbraw/zinc/64/86/78/884648678.db2.gz COCYGNLBGVAUSH-UHFFFAOYSA-N 0 0 295.295 -1.034 20 10 CACDRN NC(=O)[C@H](O)CNC(=O)Cc1ccc(O)c(O)c1 ZINC001467711515 892254340 /nfs/dbraw/zinc/25/43/40/892254340.db2.gz PSCQDFMHVGVHQG-SECBINFHSA-N 0 0 254.242 -1.397 20 10 CACDRN NC(=O)[C@H](CO)NC(=O)Cc1ccc(O)c(O)c1 ZINC001556563991 894580404 /nfs/dbraw/zinc/58/04/04/894580404.db2.gz ABZWICGLYYYREJ-ZETCQYMHSA-N 0 0 254.242 -1.397 20 10 CACDRN COC(=O)CCCNC=C1C(=O)NC(=S)NC1=O ZINC000049253026 523031503 /nfs/dbraw/zinc/03/15/03/523031503.db2.gz CTDSBBLWFGOPPF-UHFFFAOYSA-N 0 0 271.298 -1.056 20 10 CACDRN CC(C)S(=O)(=O)NNC=C1C(=O)NC(=S)NC1=O ZINC000749969391 582142986 /nfs/dbraw/zinc/14/29/86/582142986.db2.gz GMHIABNBBLFEEF-UHFFFAOYSA-N 0 0 292.342 -1.766 20 10 CACDRN CC(=O)C(=O)Cn1cc(C(C)=O)c(=O)n(C)c1=O ZINC000808024578 582169666 /nfs/dbraw/zinc/16/96/66/582169666.db2.gz MKMHJZXTYMYJGE-UHFFFAOYSA-N 0 0 252.226 -1.092 20 10 CACDRN CC(=O)C(=O)COC(=O)[C@@H]1CCCN(S(N)(=O)=O)C1 ZINC000815265871 582173158 /nfs/dbraw/zinc/17/31/58/582173158.db2.gz WVTXLKZAMZVECF-MRVPVSSYSA-N 0 0 292.313 -1.397 20 10 CACDRN CS(=O)(=O)Nc1ccc(O)c(C(=O)NCC(N)=O)c1 ZINC000920431199 656381502 /nfs/dbraw/zinc/38/15/02/656381502.db2.gz QOGZFOYCVYANPG-UHFFFAOYSA-N 0 0 287.297 -1.021 20 10 CACDRN NC(=O)C1(O)CN(C(=O)c2cccc(O)c2O)C1 ZINC001150112656 779785934 /nfs/dbraw/zinc/78/59/34/779785934.db2.gz ZDRYLVMHDUHLIV-UHFFFAOYSA-N 0 0 252.226 -1.230 20 10 CACDRN Nc1ccc(CC(=O)N2CN[C@H](N)[C@@H]3NCN[C@@H]32)cc1 ZINC001221265559 780412032 /nfs/dbraw/zinc/41/20/32/780412032.db2.gz MKNUEQWJKOULEY-RWMBFGLXSA-N 0 0 276.344 -1.670 20 10 CACDRN O=C(CN1C(=O)CSC1=S)N1C[C@H](O)C[C@@H]1CO ZINC001144848949 781465663 /nfs/dbraw/zinc/46/56/63/781465663.db2.gz ZYFZVMBYTAKEPH-RNFRBKRXSA-N 0 0 290.366 -1.199 20 10 CACDRN