smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC1=NC(=O)C(=Cc2ccc(O)c([N+](=O)[O-])c2)S1 ZINC000013556738 303360173 /nfs/dbraw/zinc/36/01/73/303360173.db2.gz DKWXGSWXVDOMJH-XBXARRHUSA-N 0 2 265.250 1.229 40 10 CDCBLN CCOC(=O)c1ccccc1NC=C1C(=O)NN=C1C ZINC000006195239 170182060 /nfs/dbraw/zinc/18/20/60/170182060.db2.gz FNHCRENWDCEOTC-FLIBITNWSA-N 0 2 273.292 1.665 40 10 CDCBLN Cc1nc(Sc2c(C)[nH]n(-c3ccccc3)c2=O)n[nH]1 ZINC000100988541 185731281 /nfs/dbraw/zinc/73/12/81/185731281.db2.gz GFIPECPHVBVENC-NSHDSACASA-N 0 2 287.348 1.997 40 10 CDCBLN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=CNC1CC1 ZINC000103091975 1174675789 /nfs/dbraw/zinc/67/57/89/1174675789.db2.gz XJNSUVXSACIJOY-VQHVLOKHSA-N 0 2 289.266 1.885 40 10 CDCBLN Cn1cccc1/C=C1\C(=O)NC(=O)N(c2ccncc2)C1=O ZINC000409394371 364077797 /nfs/dbraw/zinc/07/77/97/364077797.db2.gz ZMPAUYUVSDITGZ-FMIVXFBMSA-N 0 2 296.286 1.087 40 10 CDCBLN CN1C(=O)NC(=O)[C@H](N=Nc2ccc(Cl)cc2)C1=O ZINC000100357493 358827850 /nfs/dbraw/zinc/82/78/50/358827850.db2.gz OQKPXOAGYJAOSM-WWHLIQMBSA-N 0 2 280.671 1.501 40 10 CDCBLN CN1C(=O)NC(=O)C(N=Nc2ccc(Cl)cc2)C1=O ZINC000100357493 358827854 /nfs/dbraw/zinc/82/78/54/358827854.db2.gz OQKPXOAGYJAOSM-WWHLIQMBSA-N 0 2 280.671 1.501 40 10 CDCBLN O=C1NC(=S)S/C1=C/c1cccc([N+](=O)[O-])c1O ZINC000113830590 366455094 /nfs/dbraw/zinc/45/50/94/366455094.db2.gz NDFXOTKZSWBOPV-QPJJXVBHSA-N 0 2 282.302 1.789 40 10 CDCBLN Cc1ccc(N2C(=O)NC(=O)C(=CN(C)C)C2=O)c(C)c1 ZINC000100958867 358838013 /nfs/dbraw/zinc/83/80/13/358838013.db2.gz OMIYLOMZERGSDF-DHZHZOJOSA-N 0 2 287.319 1.332 40 10 CDCBLN O=C1C(c2ccccc2)C(=O)N2[C@@H]3C=C[C@@H](CC(=O)C3)N12 ZINC000100644104 358833508 /nfs/dbraw/zinc/83/35/08/358833508.db2.gz GBASDGISUNWKQE-ONXXMXGDSA-N 0 2 282.299 1.026 40 10 CDCBLN NN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2O)SC1=S ZINC000005214040 303432985 /nfs/dbraw/zinc/43/29/85/303432985.db2.gz ICXUXVALPPNBQK-YWEYNIOJSA-N 0 2 297.317 1.375 40 10 CDCBLN CNC=C1C(=O)NC(=O)N(c2ccccc2Cl)C1=O ZINC000408526598 355952319 /nfs/dbraw/zinc/95/23/19/355952319.db2.gz BQQPEUQHBODOCO-VOTSOKGWSA-N 0 2 279.683 1.026 40 10 CDCBLN O=C1NC(=O)N(c2ccncc2)C(=O)/C1=C/c1ccoc1 ZINC000409389399 304657195 /nfs/dbraw/zinc/65/71/95/304657195.db2.gz AXALRSVQQQKMTE-YRNVUSSQSA-N 0 2 283.243 1.341 40 10 CDCBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(O)c(O)c2)[nH]1 ZINC000108720584 186228614 /nfs/dbraw/zinc/22/86/14/186228614.db2.gz ZNSMTJOKJJTDCB-IWQZZHSRSA-N 0 2 291.219 1.378 40 10 CDCBLN COc1ccccc1N=Nc1c(N)[nH]c(N)nc1=O ZINC000018009096 356464379 /nfs/dbraw/zinc/46/43/79/356464379.db2.gz VYXFYDDSTDLTRI-WUKNDPDISA-N 0 2 260.257 1.358 40 10 CDCBLN COc1cc(C=O)cc(C[NH+]2CCC(C(=O)[O-])CC2)c1O ZINC000216836865 262341201 /nfs/dbraw/zinc/34/12/01/262341201.db2.gz RGFSZDDQBZBYOZ-UHFFFAOYSA-N 0 2 293.319 1.510 40 10 CDCBLN Cc1[nH][nH]c(=O)c1N=Nc1cnn(-c2ccccc2)n1 ZINC000100955131 390452748 /nfs/dbraw/zinc/45/27/48/390452748.db2.gz VZKWHKQQYFRTRJ-RJLNKPMYSA-N 0 2 269.268 1.225 40 10 CDCBLN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C=Nn1cnnc1 ZINC000005339910 170087941 /nfs/dbraw/zinc/08/79/41/170087941.db2.gz YCFYUSLMLQANGY-QPEQYQDCSA-N 0 2 282.307 1.437 40 10 CDCBLN Cc1ccc(N2C(=O)NC(=O)C(=CNO)C2=O)c(C)c1 ZINC000018117293 292127371 /nfs/dbraw/zinc/12/73/71/292127371.db2.gz IDBNTBUPLQBQTC-RMKNXTFCSA-N 0 2 275.264 1.589 40 10 CDCBLN O=C1NC(=O)N(c2ccncc2)C(=O)/C1=C/c1ccco1 ZINC000409393277 364076028 /nfs/dbraw/zinc/07/60/28/364076028.db2.gz POCOPIFUXAXZGL-DHZHZOJOSA-N 0 2 283.243 1.341 40 10 CDCBLN Cc1cc(=O)oc2cc(O)c(C[N@H+](C)CC(=O)[O-])cc12 ZINC000003889360 301068634 /nfs/dbraw/zinc/06/86/34/301068634.db2.gz KRMRPQPGZHQMDD-UHFFFAOYSA-N 0 2 277.276 1.323 40 10 in-vitro CDCBLN Cc1cc(=O)oc2cc(O)c(C[N@@H+](C)CC(=O)[O-])cc12 ZINC000003889360 301068636 /nfs/dbraw/zinc/06/86/36/301068636.db2.gz KRMRPQPGZHQMDD-UHFFFAOYSA-N 0 2 277.276 1.323 40 10 in-vitro CDCBLN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1ccncc1 ZINC000408814136 363532340 /nfs/dbraw/zinc/53/23/40/363532340.db2.gz RRIKZEFTNKXKHR-JLHYYAGUSA-N 0 2 293.282 1.748 40 10 CDCBLN CS(=O)(=O)Nc1ccc(O)c(Sc2nc[nH]n2)c1 ZINC000011566491 358734829 /nfs/dbraw/zinc/73/48/29/358734829.db2.gz SYPTZADKEXFLOL-UHFFFAOYSA-N 0 2 286.338 1.033 40 10 CDCBLN CCS(=O)(=O)c1cc(O)c(C(=O)OC)s1 ZINC000096522109 390536586 /nfs/dbraw/zinc/53/65/86/390536586.db2.gz SJCXQADEEYGHTL-UHFFFAOYSA-N 0 2 250.297 1.034 40 10 CDCBLN O=C1NC(=O)N(c2ccncc2)C(=O)/C1=C/c1ccsc1 ZINC000409390263 364080853 /nfs/dbraw/zinc/08/08/53/364080853.db2.gz DTXPHFKGEPWZMA-YRNVUSSQSA-N 0 2 299.311 1.810 40 10 CDCBLN Nc1nc(=O)c(N=Nc2ccc([N+](=O)[O-])cc2)c(N)[nH]1 ZINC000016952187 356449394 /nfs/dbraw/zinc/44/93/94/356449394.db2.gz UBAXIMPEJXLBTJ-FOCLMDBBSA-N 0 2 275.228 1.258 40 10 CDCBLN O=C1NC(=O)N(c2ccncc2)C(=O)/C1=C/c1cccs1 ZINC000409392720 304656963 /nfs/dbraw/zinc/65/69/63/304656963.db2.gz NGPNAHOARJOHKS-DHZHZOJOSA-N 0 2 299.311 1.810 40 10 CDCBLN Cc1cc(C)c(N2C(=O)NC(=O)C(=CNO)C2=O)c(C)c1 ZINC000408536269 301183141 /nfs/dbraw/zinc/18/31/41/301183141.db2.gz VQDGLNBIIRHZKL-UXBLZVDNSA-N 0 2 289.291 1.057 40 10 CDCBLN CN1C(=O)NC(=O)[C@@H](N=Nc2ccc(Cl)cc2)C1=O ZINC000100357486 358827898 /nfs/dbraw/zinc/82/78/98/358827898.db2.gz OQKPXOAGYJAOSM-AWZIEEHFSA-N 0 2 280.671 1.501 40 10 CDCBLN CN1C(=O)NC(=O)C(N=Nc2ccc(Cl)cc2)C1=O ZINC000100357486 358827901 /nfs/dbraw/zinc/82/79/01/358827901.db2.gz OQKPXOAGYJAOSM-AWZIEEHFSA-N 0 2 280.671 1.501 40 10 CDCBLN Cc1ccc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)o1 ZINC000409394265 364077563 /nfs/dbraw/zinc/07/75/63/364077563.db2.gz XYBPZPBRACCBJV-XYOKQWHBSA-N 0 2 297.270 1.649 40 10 CDCBLN Cc1nc(Sc2c(C)[nH]n(-c3ccccc3)c2=O)n[nH]1 ZINC000016249010 170691834 /nfs/dbraw/zinc/69/18/34/170691834.db2.gz GFIPECPHVBVENC-LLVKDONJSA-N 0 2 287.348 1.997 40 10 CDCBLN Cc1cccc(N2C(=O)NC(=O)C(=CNO)C2=O)c1C ZINC000006816035 301997025 /nfs/dbraw/zinc/99/70/25/301997025.db2.gz QDDQBMFGMDFTCI-TWGQIWQCSA-N 0 2 275.264 1.589 40 10 CDCBLN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nn1cnnc1 ZINC000100930975 276187077 /nfs/dbraw/zinc/18/70/77/276187077.db2.gz KYXRDQUEBUMDKU-GHXNOFRVSA-N 0 2 268.280 1.128 40 10 CDCBLN Cc1[nH]n(-c2ccccc2)c(=O)c1Sc1nc[nH]n1 ZINC000016607879 356442996 /nfs/dbraw/zinc/44/29/96/356442996.db2.gz RLNANDWYAQMNOT-JTQLQIEISA-N 0 2 273.321 1.688 40 10 CDCBLN O=C1NC(=O)N(c2ccc(O)cc2)C(=O)/C1=C/c1ccco1 ZINC000409203310 261148379 /nfs/dbraw/zinc/14/83/79/261148379.db2.gz XAYVXQSPAUNPQM-XYOKQWHBSA-N 0 2 298.254 1.652 40 10 CDCBLN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1cccnc1 ZINC000009236352 356210131 /nfs/dbraw/zinc/21/01/31/356210131.db2.gz RLTYLOVZSOTXHF-UKTHLTGXSA-N 0 2 293.282 1.748 40 10 CDCBLN Cc1[nH][nH]c(=O)c1N=Nc1cnn(-c2ccccc2)n1 ZINC000100955127 390452453 /nfs/dbraw/zinc/45/24/53/390452453.db2.gz VZKWHKQQYFRTRJ-GTVMRRANSA-N 0 2 269.268 1.225 40 10 CDCBLN Cc1[nH]n(-c2ccccc2)c(=O)c1Sc1nc[nH]n1 ZINC000100998836 358838764 /nfs/dbraw/zinc/83/87/64/358838764.db2.gz RLNANDWYAQMNOT-SNVBAGLBSA-N 0 2 273.321 1.688 40 10 CDCBLN CN1C(=O)NC(=O)[C@@H](N=Nc2ccc(Cl)cc2)C1=O ZINC000100357482 358828127 /nfs/dbraw/zinc/82/81/27/358828127.db2.gz OQKPXOAGYJAOSM-YTCJFXPZSA-N 0 2 280.671 1.501 40 10 CDCBLN CN1C(=O)NC(=O)C(N=Nc2ccc(Cl)cc2)C1=O ZINC000100357482 358828131 /nfs/dbraw/zinc/82/81/31/358828131.db2.gz OQKPXOAGYJAOSM-YTCJFXPZSA-N 0 2 280.671 1.501 40 10 CDCBLN Cc1ccc(N2C(=O)NC(=O)C(=CN(C)C)C2=O)c(C)c1 ZINC000016284831 356435787 /nfs/dbraw/zinc/43/57/87/356435787.db2.gz OMIYLOMZERGSDF-FLIBITNWSA-N 0 2 287.319 1.332 40 10 CDCBLN O=c1c(Cl)coc2c1ccc([O-])c2C[NH+]1CCOCC1 ZINC000041513306 174564383 /nfs/dbraw/zinc/56/43/83/174564383.db2.gz SLSBPPAOTLIIJC-UHFFFAOYSA-N 0 2 295.722 1.984 40 10 CDCBLN O=C(c1cc(O)c(O)c(O)c1)c1ccc(O)cc1O ZINC000003845149 356011205 /nfs/dbraw/zinc/01/12/05/356011205.db2.gz WXVVTEIKTFLYCK-UHFFFAOYSA-N 0 2 262.217 1.446 40 10 CDCBLN Cc1ccc(N=Nc2c(N)[nH]c(N)nc2=O)c(C)c1 ZINC000016952181 356449617 /nfs/dbraw/zinc/44/96/17/356449617.db2.gz IGDDMOCNBANJEW-ISLYRVAYSA-N 0 2 258.285 1.967 40 10 CDCBLN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=CO ZINC000100944469 358838167 /nfs/dbraw/zinc/83/81/67/358838167.db2.gz QYWOYXJHDPCDJW-YVMONPNESA-N 0 2 266.640 1.365 40 10 CDCBLN CN1C(=O)NC(=O)[C@H](N=Nc2ccc(Cl)cc2)C1=O ZINC000100357488 358827667 /nfs/dbraw/zinc/82/76/67/358827667.db2.gz OQKPXOAGYJAOSM-OUBLPRSNSA-N 0 2 280.671 1.501 40 10 CDCBLN CN1C(=O)NC(=O)C(N=Nc2ccc(Cl)cc2)C1=O ZINC000100357488 358827668 /nfs/dbraw/zinc/82/76/68/358827668.db2.gz OQKPXOAGYJAOSM-OUBLPRSNSA-N 0 2 280.671 1.501 40 10 CDCBLN Cc1ccccc1N1C(=O)NC(=O)C(=CNC(C)C)C1=O ZINC000408533083 355961157 /nfs/dbraw/zinc/96/11/57/355961157.db2.gz OBNMSUOSLFZHKH-DHZHZOJOSA-N 0 2 287.319 1.460 40 10 CDCBLN C[NH+](C)Cc1cc(C(=O)[O-])cc(Br)c1O ZINC000225723232 333182247 /nfs/dbraw/zinc/18/22/47/333182247.db2.gz ULYXHVNONZGXAZ-UHFFFAOYSA-N 0 2 274.114 1.915 40 10 CDCBLN O=C(C(=O)c1ccc(O)cc1O)c1ccc(O)cc1O ZINC000001587804 390140005 /nfs/dbraw/zinc/14/00/05/390140005.db2.gz NGWYJYHAFLMHNW-UHFFFAOYSA-N 0 2 274.228 1.575 40 10 biogenic,in-vitro CDCBLN O=C(c1ccc(O)cc1O)c1ccc(O)c(O)c1O ZINC000003845152 169915423 /nfs/dbraw/zinc/91/54/23/169915423.db2.gz GBQZZLQKUYLGFT-UHFFFAOYSA-N 0 2 262.217 1.446 40 10 CDCBLN Cc1nn(C)c(F)c1S(=O)(=O)Nc1ccc(O)cc1 ZINC000252484855 377291502 /nfs/dbraw/zinc/29/15/02/377291502.db2.gz GJNAVOJYAUPLEJ-UHFFFAOYSA-N 0 2 285.300 1.374 40 10 CDCBLN CN1CCC[N@H+](C)C1c1cc([N+](=O)[O-])ccc1[O-] ZINC000019319661 390226376 /nfs/dbraw/zinc/22/63/76/390226376.db2.gz KYDMEEVGQIIUIW-UHFFFAOYSA-N 0 2 251.286 1.566 40 10 in-vitro CDCBLN CN1CCC[N@@H+](C)C1c1cc([N+](=O)[O-])ccc1[O-] ZINC000019319661 390226380 /nfs/dbraw/zinc/22/63/80/390226380.db2.gz KYDMEEVGQIIUIW-UHFFFAOYSA-N 0 2 251.286 1.566 40 10 in-vitro CDCBLN Cc1ccc(N2C(=O)NC(=O)C(=CNC(C)C)C2=O)cc1 ZINC000006815013 356084409 /nfs/dbraw/zinc/08/44/09/356084409.db2.gz OEUXLFGKTSQKKM-WQLSENKSSA-N 0 2 287.319 1.460 40 10 CDCBLN CN(C)/C=C1/C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O ZINC000000335406 288929357 /nfs/dbraw/zinc/92/93/57/288929357.db2.gz QSRGGDWLNCPLCK-YFHOEESVSA-N 0 2 293.710 1.368 40 10 CDCBLN