smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(CC[NH+]1CCOCC1)c1nccnc1C(=O)[O-] ZINC001506400601 921574239 /nfs/dbraw/zinc/57/42/39/921574239.db2.gz BDNJXAHSYRXWEC-UHFFFAOYSA-N 0 2 266.301 -0.057 50 0 CBAALN O=C(CCc1n[nH]c(=O)[nH]c1=O)NCc1ccco1 ZINC000000851034 351301718 /nfs/dbraw/zinc/30/17/18/351301718.db2.gz WHSGHKWKESYCJW-UHFFFAOYSA-N 0 2 264.241 -0.700 50 0 CBAALN C[C@H](C[NH+]1CCOCC1)NC(=O)c1c(C(=O)[O-])cnn1C ZINC000012357952 351333006 /nfs/dbraw/zinc/33/30/06/351333006.db2.gz XLJFBEZNOGFWFO-SECBINFHSA-N 0 2 296.327 -0.431 50 0 CBAALN CC1(C)[C@H](C(=O)[O-])[C@H]1C(=O)N1CC[NH+](CCO)CC1 ZINC000034926344 351386374 /nfs/dbraw/zinc/38/63/74/351386374.db2.gz AODQYMOBHVHVCZ-UWVGGRQHSA-N 0 2 270.329 -0.520 50 0 CBAALN CONC(=O)CNC1=NS(=O)(=O)c2ccccc21 ZINC000025821134 351364083 /nfs/dbraw/zinc/36/40/83/351364083.db2.gz ROOXUHPCKZIYPZ-UHFFFAOYSA-N 0 2 269.282 -0.597 50 0 CBAALN O=C([O-])[C@@H]1CCC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000050919790 351504854 /nfs/dbraw/zinc/50/48/54/351504854.db2.gz OERDBLRPTVSJJH-SNVBAGLBSA-N 0 2 256.302 -0.358 50 0 CBAALN NC(=O)CNC(=O)Cc1csc(Nc2ncccn2)n1 ZINC000049029403 351483425 /nfs/dbraw/zinc/48/34/25/351483425.db2.gz ILQYLKNOPYZAQR-UHFFFAOYSA-N 0 2 292.324 -0.179 50 0 CBAALN C[C@@H](NC(=O)Cn1[nH]c(=O)ccc1=O)[C@H]1CCCO1 ZINC000065608410 351593187 /nfs/dbraw/zinc/59/31/87/351593187.db2.gz LVTVLPDIQDHZJS-RKDXNWHRSA-N 0 2 267.285 -0.780 50 0 CBAALN O=C(NCc1n[nH]c(=O)[nH]1)[C@H]1COc2ccccc21 ZINC000075093060 351665156 /nfs/dbraw/zinc/66/51/56/351665156.db2.gz FCFPOSGZRULQDP-QMMMGPOBSA-N 0 2 260.253 -0.110 50 0 CBAALN O=C(NCc1n[nH]c(=O)[nH]1)[C@@H]1COc2ccccc21 ZINC000075093059 351665418 /nfs/dbraw/zinc/66/54/18/351665418.db2.gz FCFPOSGZRULQDP-MRVPVSSYSA-N 0 2 260.253 -0.110 50 0 CBAALN C[C@H](Cn1cccn1)NC(=O)Cn1[nH]c(=O)ccc1=O ZINC000089904336 351735542 /nfs/dbraw/zinc/73/55/42/351735542.db2.gz VWMYQCIWHMHCJB-SECBINFHSA-N 0 2 277.284 -0.650 50 0 CBAALN Cn1nnc(NS(=O)(=O)c2cccc(N)c2)n1 ZINC000127030954 351862789 /nfs/dbraw/zinc/86/27/89/351862789.db2.gz QZJPJRNNDQEMCV-UHFFFAOYSA-N 0 2 254.275 -0.407 50 0 CBAALN CN(C)c1nc(N2CCOCC2)nc(C(=O)[O-])[nH+]1 ZINC000000540791 372753591 /nfs/dbraw/zinc/75/35/91/372753591.db2.gz BGJCOWNPLPHIOI-UHFFFAOYSA-N 0 2 253.262 -0.528 50 0 CBAALN CN(C)c1nc(C(=O)[O-])[nH+]c(N2CCOCC2)n1 ZINC000000540791 372753595 /nfs/dbraw/zinc/75/35/95/372753595.db2.gz BGJCOWNPLPHIOI-UHFFFAOYSA-N 0 2 253.262 -0.528 50 0 CBAALN CCOC(=O)c1c[nH]n([C@@H]2CCS(=O)(=O)C2)c1=N ZINC000334159550 206119596 /nfs/dbraw/zinc/11/95/96/206119596.db2.gz XLLKRMFKLVRSJW-SSDOTTSWSA-N 0 2 273.314 -0.168 50 0 CBAALN O=C([O-])c1cc(N2CCOCC2)nc(N2CCOCC2)[nH+]1 ZINC000019735240 134703663 /nfs/dbraw/zinc/70/36/63/134703663.db2.gz PLTAUCRWFSTPNT-UHFFFAOYSA-N 0 2 294.311 -0.152 50 0 CBAALN CCCCN1C(=O)C2=C(C(=O)OCC)NN[C@@H]2C1=O ZINC000005091285 170065294 /nfs/dbraw/zinc/06/52/94/170065294.db2.gz YXZHJOOXNVZNML-YUMQZZPRSA-N 0 2 267.285 -0.338 50 0 CBAALN CCOC(=O)C1=C2C(=O)N(CC)C(=O)[C@H]2N(C(C)=O)N1 ZINC000005341850 170087882 /nfs/dbraw/zinc/08/78/82/170087882.db2.gz DARRYBPJUZOVNI-APPZFPTMSA-N 0 2 281.268 -0.859 50 0 CBAALN CCOC(=O)C1=C2C(=O)N(CC)C(=O)C2N(C(C)=O)N1 ZINC000005341850 170087883 /nfs/dbraw/zinc/08/78/83/170087883.db2.gz DARRYBPJUZOVNI-APPZFPTMSA-N 0 2 281.268 -0.859 50 0 CBAALN COc1ccc(C(=O)CC2(O)C(=O)NC(=O)NC2=O)cc1 ZINC000009420321 170376343 /nfs/dbraw/zinc/37/63/43/170376343.db2.gz NYMLUNFPRGMRNW-UHFFFAOYSA-N 0 2 292.247 -0.635 50 0 CBAALN CCOC(=O)C(NS(C)(=O)=O)C(=O)OCC ZINC000035250689 172081380 /nfs/dbraw/zinc/08/13/80/172081380.db2.gz HSSFRIVDLKBXLS-UHFFFAOYSA-N 0 2 253.276 -0.970 50 0 CBAALN O=C1Nc2ccccc2C1=C1C(=O)NC(=O)NC1=O ZINC000003023696 304689542 /nfs/dbraw/zinc/68/95/42/304689542.db2.gz RSBVMQXAUOXZOH-UHFFFAOYSA-N 0 2 257.205 -0.242 50 0 CBAALN C[C@@H](C[NH+]1CCOCC1)NC(=O)c1c(C(=O)[O-])cnn1C ZINC000012357951 351332696 /nfs/dbraw/zinc/33/26/96/351332696.db2.gz XLJFBEZNOGFWFO-VIFPVBQESA-N 0 2 296.327 -0.431 50 0 CBAALN O=C(Cc1c(=O)[nH]c2ccccc2c1O)NCCO ZINC000017028272 351346695 /nfs/dbraw/zinc/34/66/95/351346695.db2.gz GUYPZTIVSAVCAI-UHFFFAOYSA-N 0 2 262.265 -0.115 50 0 CBAALN O=C([O-])[C@H]1CCC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000050919792 351504735 /nfs/dbraw/zinc/50/47/35/351504735.db2.gz OERDBLRPTVSJJH-JTQLQIEISA-N 0 2 256.302 -0.358 50 0 CBAALN C[N@H+](Cc1[nH]c(=O)[nH]c1C(=O)[O-])Cc1cnccn1 ZINC000097696134 351779797 /nfs/dbraw/zinc/77/97/97/351779797.db2.gz HAECGGACMJNPCX-UHFFFAOYSA-N 0 2 263.257 -0.177 50 0 CBAALN C[N@@H+](Cc1[nH]c(=O)[nH]c1C(=O)[O-])Cc1cnccn1 ZINC000097696134 351779799 /nfs/dbraw/zinc/77/97/99/351779799.db2.gz HAECGGACMJNPCX-UHFFFAOYSA-N 0 2 263.257 -0.177 50 0 CBAALN CCCCN1C(=O)C2=C(C(=O)OC)NN[C@H]2C1=O ZINC000100166111 351780849 /nfs/dbraw/zinc/78/08/49/351780849.db2.gz DFPKZZMEOGDHDQ-RNFRBKRXSA-N 0 2 253.258 -0.728 50 0 CBAALN CCCCN1C(=O)C2=C(C(=O)OC)NN[C@@H]2C1=O ZINC000100166108 351780964 /nfs/dbraw/zinc/78/09/64/351780964.db2.gz DFPKZZMEOGDHDQ-BQBZGAKWSA-N 0 2 253.258 -0.728 50 0 CBAALN CC(NC[C@H]1CCCO1)=C1C(=O)NC(=O)NC1=O ZINC000101039315 351781263 /nfs/dbraw/zinc/78/12/63/351781263.db2.gz CADBYXBGFREYKA-SSDOTTSWSA-N 0 2 253.258 -0.605 50 0 CBAALN CC[C@@H](NC(=O)Cc1cc(=O)[nH][nH]c1=O)[C@H]1C[C@H](O)C1 ZINC000240662385 352315598 /nfs/dbraw/zinc/31/55/98/352315598.db2.gz PKOBBTKAPBOJLM-SZEHBUNVSA-N 0 2 281.312 -0.729 50 0 CBAALN CO[C@@H](C)c1nsc(NCCN2C(=O)CNC2=O)n1 ZINC000328817028 202070604 /nfs/dbraw/zinc/07/06/04/202070604.db2.gz PXHQYNJNMQVDCI-LURJTMIESA-N 0 2 285.329 -0.165 50 0 CBAALN NC(=O)c1cnc(NCc2n[nH]c(=O)[nH]2)c(Cl)c1 ZINC000301612027 201095451 /nfs/dbraw/zinc/09/54/51/201095451.db2.gz FKECZAJWBYNCCV-UHFFFAOYSA-N 0 2 268.664 -0.143 50 0 CBAALN O=C([O-])[C@@H]1CN(c2ncccn2)CCN1Cc1c[nH+]c[nH]1 ZINC000071750280 304133394 /nfs/dbraw/zinc/13/33/94/304133394.db2.gz WCRKMQPNPXDTJB-NSHDSACASA-N 0 2 288.311 -0.025 50 0 CBAALN 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