smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]1SC(=S)N(CCC(=O)NCCO)C1=O ZINC000011636049 170430385 /nfs/dbraw/zinc/43/03/85/170430385.db2.gz GBNHYMWUQLQYAU-ZCFIWIBFSA-N 0 0 262.356 -0.266 10 10 CBCERN O=C(c1cccc(O)c1O)N1CCO[C@H](CO)C1 ZINC000126495187 526771785 /nfs/dbraw/zinc/77/17/85/526771785.db2.gz HNRHGAQFGLDEAO-QMMMGPOBSA-N 0 0 253.254 -0.069 10 10 CBCERN CN1CCO/C1=C/C=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000095930876 185032801 /nfs/dbraw/zinc/03/28/01/185032801.db2.gz JZEGWOILOCWEHS-WEVVVXLNSA-N 0 0 265.269 -0.233 10 10 CBCERN [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](F)[C@H]1O ZINC000616586944 356101545 /nfs/dbraw/zinc/10/15/45/356101545.db2.gz SNWCOSVWPQSOEU-YYWONIAYSA-N 0 0 287.207 -0.824 10 10 CBCERN COC(=O)CNS(=O)(=O)Cc1ccc(N)cc1 ZINC000021513892 171311678 /nfs/dbraw/zinc/31/16/78/171311678.db2.gz OKMQFHDCHGGVOF-UHFFFAOYSA-N 0 0 258.299 -0.139 10 10 CBCERN CS(=O)(=O)N(CC(N)=O)Cc1ccc(N)cc1 ZINC000035366587 172157726 /nfs/dbraw/zinc/15/77/26/172157726.db2.gz SIQOBUQIVBPYPF-UHFFFAOYSA-N 0 0 257.315 -0.484 10 10 CBCERN C[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)c(O)c1)C(=O)[O-] ZINC000040471860 174279902 /nfs/dbraw/zinc/27/99/02/174279902.db2.gz MBIIUMDOQSMHKJ-SVRRBLITSA-N 0 0 268.269 -0.443 10 10 CBCERN O=C(c1cccc(O)c1O)N1CCOC[C@H]1CO ZINC000126570254 656068239 /nfs/dbraw/zinc/06/82/39/656068239.db2.gz JVSLWGBGVSOLCV-MRVPVSSYSA-N 0 0 253.254 -0.069 10 10 CBCERN CC(=O)N1CC(OCC(=O)NCc2ccc(O)cc2O)C1 ZINC000910945748 656909828 /nfs/dbraw/zinc/90/98/28/656909828.db2.gz XHYSUPHQBRXQNN-UHFFFAOYSA-N 0 0 294.307 -0.039 10 10 CBCERN Nc1ccc(CS(=O)(=O)N2CCNC(=O)C2)cc1 ZINC000020565666 171254516 /nfs/dbraw/zinc/25/45/16/171254516.db2.gz QMMDZVBCKBYKJH-UHFFFAOYSA-N 0 0 269.326 -0.470 10 10 CBCERN NC(=O)CCS(=O)(=O)CCOc1ccc(N)cc1 ZINC000038055615 174066811 /nfs/dbraw/zinc/06/68/11/174066811.db2.gz PREJDNLCJQRUCG-UHFFFAOYSA-N 0 0 272.326 -0.062 10 10 CBCERN NC(=O)[C@@H]1COCCN1C(=O)c1cccc(O)c1O ZINC000126518546 582121297 /nfs/dbraw/zinc/12/12/97/582121297.db2.gz HWVGJYCJOGOYCG-QMMMGPOBSA-N 0 0 266.253 -0.576 10 10 CBCERN C[C@H]1O[C@H](Oc2ccc(N)cc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000106381110 351794320 /nfs/dbraw/zinc/79/43/20/351794320.db2.gz CITVZWPAGDTXQI-OVBJLEGISA-N 0 0 255.270 -0.525 10 10 CBCERN [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1F ZINC000616585207 356101074 /nfs/dbraw/zinc/10/10/74/356101074.db2.gz ISWXDJFQYOARQG-XZMZPDFPSA-N 0 0 287.207 -0.824 10 10 CBCERN C[C@@H]1O[C@@H](Oc2ccc(N)cc2)[C@@H](O)[C@H](O)[C@@H]1O ZINC000031540057 171639613 /nfs/dbraw/zinc/63/96/13/171639613.db2.gz CITVZWPAGDTXQI-SQKFTNEHSA-N 0 0 255.270 -0.525 10 10 in-vitro CBCERN CN(C(=O)CN1C(=O)CNC1=O)c1ccc(N)cc1 ZINC000037273690 173085394 /nfs/dbraw/zinc/08/53/94/173085394.db2.gz BBKBMSBHQXYXGP-UHFFFAOYSA-N 0 0 262.269 -0.217 10 10 CBCERN O=C(c1cccc(O)c1O)N1CCOC[C@@H]1CO ZINC000126569987 656068354 /nfs/dbraw/zinc/06/83/54/656068354.db2.gz JVSLWGBGVSOLCV-QMMMGPOBSA-N 0 0 253.254 -0.069 10 10 CBCERN O=C(C[C@@H]1CS(=O)(=O)CCN1)NCc1ccccc1O ZINC000228423838 656109817 /nfs/dbraw/zinc/10/98/17/656109817.db2.gz GZPAGYKHIKDMNP-LLVKDONJSA-N 0 0 298.364 -0.215 10 10 CBCERN C[C@@H]1O[C@H](Oc2ccc(N)cc2)[C@H](O)[C@@H](O)[C@H]1O ZINC000255966891 372901810 /nfs/dbraw/zinc/90/18/10/372901810.db2.gz CITVZWPAGDTXQI-ZXEZZVQBSA-N 0 0 255.270 -0.525 10 10 CBCERN Cn1cc([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O ZINC000006072376 170174163 /nfs/dbraw/zinc/17/41/63/170174163.db2.gz UTJZDXBVQJNTHL-XLPZGREQSA-N 0 0 267.245 -0.425 10 10 CBCERN C[C@H]1O[C@H](Oc2ccc(N)cc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000106381112 351793785 /nfs/dbraw/zinc/79/37/85/351793785.db2.gz CITVZWPAGDTXQI-UJDFUTJXSA-N 0 0 255.270 -0.525 10 10 CBCERN Cc1cn([C@@H]2O[C@H](CO)[C@@H](N=[N+]=[N-])[C@@H]2F)c(=O)[nH]c1=O ZINC000006069518 170173526 /nfs/dbraw/zinc/17/35/26/170173526.db2.gz AVYGFRQPURLSLQ-JVZYCSMKSA-N 0 0 285.235 -0.248 10 10 CBCERN CNC(=O)CN(CC(N)=O)Cc1ccc(N)cc1 ZINC000035081198 171966408 /nfs/dbraw/zinc/96/64/08/171966408.db2.gz XAIVMPKGZGMTIE-UHFFFAOYSA-N 0 0 250.302 -0.698 10 10 CBCERN Cc1cn([C@H]2C[C@@H](O)[C@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O ZINC000005411330 170096092 /nfs/dbraw/zinc/09/60/92/170096092.db2.gz GKEHVJFBPNPCKI-GJMOJQLCSA-N 0 0 267.245 -0.196 10 10 CBCERN Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H]([C@H](O)CO)O2)c(=O)[nH]c1=O ZINC000006521378 170209502 /nfs/dbraw/zinc/20/95/02/170209502.db2.gz JXDNQHJWBNFXQG-KDXUFGMBSA-N 0 0 297.271 -0.835 10 10 CBCERN Cc1cn(N2C[C@H](N=[N+]=[N-])[C@@H](CO)C2)c(=O)[nH]c1=O ZINC000006523412 170209748 /nfs/dbraw/zinc/20/97/48/170209748.db2.gz RYKPHFSKLDRIEF-SFYZADRCSA-N 0 0 266.261 -0.916 10 10 CBCERN C[C@@H]1C(=O)NC(=O)N1c1nc(N(C)C)nc(N(C)C)n1 ZINC000000994909 351301803 /nfs/dbraw/zinc/30/18/03/351301803.db2.gz KIAKUKIOZDDDHK-ZCFIWIBFSA-N 0 0 279.304 -0.552 10 10 CBCERN CN1CCO/C1=C\C=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000100287645 372778032 /nfs/dbraw/zinc/77/80/32/372778032.db2.gz JZEGWOILOCWEHS-UITAMQMPSA-N 0 0 265.269 -0.233 10 10 CBCERN CC[C@@H]1SC(=S)N(CC(=O)NCCO)C1=O ZINC000011635700 170429956 /nfs/dbraw/zinc/42/99/56/170429956.db2.gz QGKJDIPMXKEUPU-LURJTMIESA-N 0 0 262.356 -0.266 10 10 CBCERN Nc1ccc(NC(=O)Cn2ccc(=O)[nH]c2=O)cc1 ZINC000020434684 171200770 /nfs/dbraw/zinc/20/07/70/171200770.db2.gz ZESNUJPHQWITND-UHFFFAOYSA-N 0 0 260.253 -0.243 10 10 CBCERN Cc1cn([C@H]2C[C@H](O)[C@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O ZINC000005411325 170095762 /nfs/dbraw/zinc/09/57/62/170095762.db2.gz GKEHVJFBPNPCKI-BIIVOSGPSA-N 0 0 267.245 -0.196 10 10 CBCERN C1=N[C@H]2C(=N1)N=CN=C2N=NC1=NC=NC2=NC=N[C@@H]21 ZINC000005837917 170145559 /nfs/dbraw/zinc/14/55/59/170145559.db2.gz VTZLJLGAVCQCHY-BCZSTCNFSA-N 0 0 266.228 -0.063 10 10 CBCERN CN(CC(N)=O)c1cc2c(cc1N)OCC(=O)N2 ZINC000035453294 172206175 /nfs/dbraw/zinc/20/61/75/172206175.db2.gz QIMDJOSIOOCBHG-UHFFFAOYSA-N 0 0 250.258 -0.479 10 10 CBCERN CN(C)c1ccc(CN(C)C(=O)[C@@H](N)CC(N)=O)cc1 ZINC000037801182 656003875 /nfs/dbraw/zinc/00/38/75/656003875.db2.gz LPAHOBXGURJJNO-LBPRGKRZSA-N 0 0 278.356 -0.086 10 10 CBCERN CNC(=O)[C@H](C)N(CC(N)=O)Cc1ccc(N)cc1 ZINC000035366655 172158323 /nfs/dbraw/zinc/15/83/23/172158323.db2.gz IZASOWHKNXZIRJ-VIFPVBQESA-N 0 0 264.329 -0.309 10 10 CBCERN O=C(N[C@H]1CCOC[C@@H]1O)c1cccc(O)c1O ZINC000706743275 656188734 /nfs/dbraw/zinc/18/87/34/656188734.db2.gz ACADLUMUPGZHFO-WPRPVWTQSA-N 0 0 253.254 -0.023 10 10 CBCERN [N-]=[N+]=N[C@@H]1C[C@H](n2cc(N)c(=O)[nH]c2=O)O[C@@H]1CO ZINC000027077246 171506588 /nfs/dbraw/zinc/50/65/88/171506588.db2.gz GBKMCUTZIIKOCB-FSDSQADBSA-N 0 0 268.233 -0.923 10 10 CBCERN CN(C(=O)CN(CCO)CCO)c1ccc(N)cc1 ZINC000040694769 174378196 /nfs/dbraw/zinc/37/81/96/174378196.db2.gz CSXASEXGKFKBOB-UHFFFAOYSA-N 0 0 267.329 -0.482 10 10 CBCERN CN(C)c1ccc(CN(C)C(=O)[C@H](N)CC(N)=O)cc1 ZINC000037801181 656003691 /nfs/dbraw/zinc/00/36/91/656003691.db2.gz LPAHOBXGURJJNO-GFCCVEGCSA-N 0 0 278.356 -0.086 10 10 CBCERN C[C@@H]1O[C@H](Oc2ccc(N)cc2)[C@H](O)[C@H](O)[C@H]1O ZINC000255966889 372901821 /nfs/dbraw/zinc/90/18/21/372901821.db2.gz CITVZWPAGDTXQI-CZDOKNLBSA-N 0 0 255.270 -0.525 10 10 CBCERN Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@H]([C@@H](O)CO)O2)c(=O)[nH]c1=O ZINC000006521287 170209437 /nfs/dbraw/zinc/20/94/37/170209437.db2.gz JXDNQHJWBNFXQG-RBXMUDONSA-N 0 0 297.271 -0.835 10 10 CBCERN C[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-] ZINC000040486846 174289840 /nfs/dbraw/zinc/28/98/40/174289840.db2.gz ITJWIBNTLYIIJY-SVRRBLITSA-N 0 0 268.269 -0.443 10 10 CBCERN CC(=O)NC1=NC(=O)C(=CNc2nc[nH]n2)S1 ZINC000618254894 420497989 /nfs/dbraw/zinc/49/79/89/420497989.db2.gz JDESCWLTYUQYJQ-DJWKRKHSSA-N 0 0 252.259 -0.177 10 10 CBCERN CN1CCN(CCOc2ccc(N)cc2)C(=O)C1=O ZINC000061797492 523903662 /nfs/dbraw/zinc/90/36/62/523903662.db2.gz DEAIUFATHKIYTR-UHFFFAOYSA-N 0 0 263.297 -0.052 10 10 CBCERN O=C(N[C@H]1CCOC[C@H]1O)c1cccc(O)c1O ZINC000706743271 656188712 /nfs/dbraw/zinc/18/87/12/656188712.db2.gz ACADLUMUPGZHFO-WCBMZHEXSA-N 0 0 253.254 -0.023 10 10 CBCERN COC(=O)CS(=O)(=O)NCc1cc(N)ccc1O ZINC000042533737 174781649 /nfs/dbraw/zinc/78/16/49/174781649.db2.gz RFWLLDIXODYWPS-UHFFFAOYSA-N 0 0 274.298 -0.433 10 10 CBCERN O=C(c1cccc(O)c1O)N1CCO[C@@H](CO)C1 ZINC000126495411 526772446 /nfs/dbraw/zinc/77/24/46/526772446.db2.gz HNRHGAQFGLDEAO-MRVPVSSYSA-N 0 0 253.254 -0.069 10 10 CBCERN O=C(N[C@@H]1CCOC[C@@H]1O)c1cccc(O)c1O ZINC000706743263 656188902 /nfs/dbraw/zinc/18/89/02/656188902.db2.gz ACADLUMUPGZHFO-SCZZXKLOSA-N 0 0 253.254 -0.023 10 10 CBCERN C[C@@H]1O[C@H](Oc2ccc(N)cc2)[C@H](O)[C@H](O)[C@@H]1O ZINC000255966890 372901796 /nfs/dbraw/zinc/90/17/96/372901796.db2.gz CITVZWPAGDTXQI-FBRIDRNKSA-N 0 0 255.270 -0.525 10 10 CBCERN Cc1cn([C@@H]2O[C@H](CO)[C@@H](N=[N+]=[N-])[C@H]2F)c(=O)[nH]c1=O ZINC000006521403 170209281 /nfs/dbraw/zinc/20/92/81/170209281.db2.gz AVYGFRQPURLSLQ-JXOAFFINSA-N 0 0 285.235 -0.248 10 10 CBCERN CO[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@]1(CO)N=[N+]=[N-] ZINC000006521147 170209414 /nfs/dbraw/zinc/20/94/14/170209414.db2.gz JJFPSTKXVFBFOY-VAOFZXAKSA-N 0 0 297.271 -0.222 10 10 CBCERN CN(C)C(=O)CN(CC(N)=O)Cc1ccc(N)cc1 ZINC000035366604 172158229 /nfs/dbraw/zinc/15/82/29/172158229.db2.gz SNPOLTYFGYEEET-UHFFFAOYSA-N 0 0 264.329 -0.356 10 10 CBCERN CNC(=O)CN(C)CC(=O)N(C)c1ccc(N)cc1 ZINC000037273646 173085250 /nfs/dbraw/zinc/08/52/50/173085250.db2.gz GDGZQIRNKUDRAB-UHFFFAOYSA-N 0 0 264.329 -0.091 10 10 CBCERN CC(=O)NC1=NC(=O)/C(=C/N2CCN(C(C)=O)CC2)S1 ZINC000618255184 356183283 /nfs/dbraw/zinc/18/32/83/356183283.db2.gz QPPOYPFRTJFQNQ-YFHOEESVSA-N 0 0 296.352 -0.243 10 10 CBCERN C1=N[C@@H]2C(=N1)N=CN=C2N=NC1=NC=NC2=NC=N[C@@H]21 ZINC000005836727 170145392 /nfs/dbraw/zinc/14/53/92/170145392.db2.gz VTZLJLGAVCQCHY-GNZAABNPSA-N 0 0 266.228 -0.063 10 10 CBCERN C=C(N=[N+]=[N-])c1cn([C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O ZINC000005841001 170146106 /nfs/dbraw/zinc/14/61/06/170146106.db2.gz JJENJWOMXGJIOD-CIUDSAMLSA-N 0 0 295.255 -0.542 10 10 CBCERN Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@H]([C@H](O)CO)O2)c(=O)[nH]c1=O ZINC000006521285 170209492 /nfs/dbraw/zinc/20/94/92/170209492.db2.gz JXDNQHJWBNFXQG-JQCXWYLXSA-N 0 0 297.271 -0.835 10 10 CBCERN CN(C)S(=O)(=O)N(CC(N)=O)Cc1ccc(N)cc1 ZINC000035366580 172158348 /nfs/dbraw/zinc/15/83/48/172158348.db2.gz JXFINEVJCBZURR-UHFFFAOYSA-N 0 0 286.357 -0.638 10 10 CBCERN NC(=O)CNC(=O)c1ccn(-c2ccc(N)cc2)n1 ZINC000035427797 172195339 /nfs/dbraw/zinc/19/53/39/172195339.db2.gz PTWIPQKGMYTQKR-UHFFFAOYSA-N 0 0 259.269 -0.330 10 10 CBCERN Nc1ccc(OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000038055436 174066981 /nfs/dbraw/zinc/06/69/81/174066981.db2.gz GNBBVLFTYMBXTP-SNVBAGLBSA-N 0 0 284.337 -0.049 10 10 CBCERN Nc1ccc(OCC(=O)N[C@H]2CCS(=O)(=O)C2)cc1 ZINC000038055437 174067106 /nfs/dbraw/zinc/06/71/06/174067106.db2.gz GNBBVLFTYMBXTP-JTQLQIEISA-N 0 0 284.337 -0.049 10 10 CBCERN Cn1nnnc1N(CC(N)=O)Cc1ccc(N)cc1 ZINC000062939452 527657488 /nfs/dbraw/zinc/65/74/88/527657488.db2.gz DQDJEOXQGNRBJY-UHFFFAOYSA-N 0 0 261.289 -0.716 10 10 CBCERN O=C(C[C@H]1CS(=O)(=O)CCN1)NCc1ccccc1O ZINC000228423844 656109623 /nfs/dbraw/zinc/10/96/23/656109623.db2.gz GZPAGYKHIKDMNP-NSHDSACASA-N 0 0 298.364 -0.215 10 10 CBCERN [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1F ZINC000616585213 356101732 /nfs/dbraw/zinc/10/17/32/356101732.db2.gz ISWXDJFQYOARQG-YYWONIAYSA-N 0 0 287.207 -0.824 10 10 CBCERN [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](F)[C@@H]1O ZINC000261508446 190040036 /nfs/dbraw/zinc/04/00/36/190040036.db2.gz SNWCOSVWPQSOEU-JVZYCSMKSA-N 0 0 287.207 -0.824 10 10 CBCERN CC(C)(N=NC(C)(C)C(=O)NCCO)C(=O)NCCO ZINC000263611132 220260455 /nfs/dbraw/zinc/26/04/55/220260455.db2.gz WVFLGSMUPMVNTQ-UHFFFAOYSA-N 0 0 288.348 -0.787 10 10 CBCERN Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H]([C@@H](O)CO)O2)c(=O)[nH]c1=O ZINC000006521381 170209632 /nfs/dbraw/zinc/20/96/32/170209632.db2.gz JXDNQHJWBNFXQG-MAUMQABQSA-N 0 0 297.271 -0.835 10 10 CBCERN CNC(=O)[C@@H](C)N(CC(N)=O)Cc1ccc(N)cc1 ZINC000035366656 172158396 /nfs/dbraw/zinc/15/83/96/172158396.db2.gz IZASOWHKNXZIRJ-SECBINFHSA-N 0 0 264.329 -0.309 10 10 CBCERN CN(Cc1ccccc1O)C(=O)[C@@H](N)CC(N)=O ZINC000037823792 173778776 /nfs/dbraw/zinc/77/87/76/173778776.db2.gz AQASOZLPLDQHEH-VIFPVBQESA-N 0 0 251.286 -0.447 10 10 CBCERN C[C@@H]([NH3+])C(=O)N[C@H](Cc1ccc(O)c(O)c1)C(=O)[O-] ZINC000040486848 174289505 /nfs/dbraw/zinc/28/95/05/174289505.db2.gz ITJWIBNTLYIIJY-HTRCEHHLSA-N 0 0 268.269 -0.443 10 10 CBCERN CNC(=O)[C@H](C)NC(=O)COc1ccc(N)cc1 ZINC000042559984 174795373 /nfs/dbraw/zinc/79/53/73/174795373.db2.gz PRIJQUTWHZORBC-QMMMGPOBSA-N 0 0 251.286 -0.102 10 10 CBCERN C[C@H]1C(=O)NC(=O)N1c1nc(N(C)C)nc(N(C)C)n1 ZINC000000994908 279627535 /nfs/dbraw/zinc/62/75/35/279627535.db2.gz KIAKUKIOZDDDHK-LURJTMIESA-N 0 0 279.304 -0.552 10 10 CBCERN