smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(N)c(CC(=O)N2CCOCC2)cc1OC ZINC000217670970 189711012 /nfs/dbraw/zinc/71/10/12/189711012.db2.gz ZBMXFCLMYMHPLH-UHFFFAOYSA-N 0 0 280.324 0.687 40 70 CCIBRN CCC(CC)N1C[C@H](C(=O)NC2(CO)CC2)CC1=O ZINC000160187859 389382318 /nfs/dbraw/zinc/38/23/18/389382318.db2.gz GGCKRZZCFZBCCU-SNVBAGLBSA-N 0 0 268.357 0.665 40 70 CCIBRN Cc1cc(C)cc(OC[C@H]2CN(CC(N)=O)CCO2)c1 ZINC000217493414 351948246 /nfs/dbraw/zinc/94/82/46/351948246.db2.gz XYJWIFLOEWDFHV-CQSZACIVSA-N 0 0 278.352 0.868 40 70 CCIBRN COc1ccc(CCNC(=O)C=C(N)N)cc1OC ZINC000217741424 189711751 /nfs/dbraw/zinc/71/17/51/189711751.db2.gz HXCRUJQXSOBRCL-UHFFFAOYSA-N 0 0 265.313 0.689 40 70 CCIBRN O=C([C@H]1CC[C@H](Cn2cnnn2)CC1)N1CCOCC1 ZINC000217995736 189712960 /nfs/dbraw/zinc/71/29/60/189712960.db2.gz DRDKQFNJHJHJAJ-TXEJJXNPSA-N 0 0 279.344 0.338 40 70 CCIBRN CCC(CC)N1C[C@@H](C(=O)NC2(CO)CC2)CC1=O ZINC000160187992 389382024 /nfs/dbraw/zinc/38/20/24/389382024.db2.gz GGCKRZZCFZBCCU-JTQLQIEISA-N 0 0 268.357 0.665 40 70 CCIBRN Cc1ccc(OC[C@@H]2CN(CC(N)=O)CCO2)cc1 ZINC000217490167 351948273 /nfs/dbraw/zinc/94/82/73/351948273.db2.gz ZCFFKGWVQVJUDL-ZDUSSCGKSA-N 0 0 264.325 0.560 40 70 CCIBRN COc1ccccc1OC[C@@H]1CN(CC(N)=O)CCO1 ZINC000217490945 351948364 /nfs/dbraw/zinc/94/83/64/351948364.db2.gz YPTCXPIAAFSIEP-NSHDSACASA-N 0 0 280.324 0.260 40 70 CCIBRN Cc1cc(=O)[nH]c2ccc(S(=O)(=O)CC(N)=O)cc12 ZINC000217436562 351948038 /nfs/dbraw/zinc/94/80/38/351948038.db2.gz KMTQDOIUOREUGF-UHFFFAOYSA-N 0 0 280.305 0.096 40 70 CCIBRN Cc1cccc(OC[C@H]2CN(CC(N)=O)CCO2)c1 ZINC000217489462 351948285 /nfs/dbraw/zinc/94/82/85/351948285.db2.gz DKXCXMZJHKTYQD-CYBMUJFWSA-N 0 0 264.325 0.560 40 70 CCIBRN CCNC(=O)N1CCc2cnc(N3CCOCC3)nc2C1 ZINC000217624160 351949321 /nfs/dbraw/zinc/94/93/21/351949321.db2.gz ZFVYFWGYZWHUFZ-UHFFFAOYSA-N 0 0 291.355 0.401 40 70 CCIBRN CN(C)S(=O)(=O)N1CCN(C)[C@H](c2ccccc2)C1 ZINC000216871406 397433531 /nfs/dbraw/zinc/43/35/31/397433531.db2.gz NETBFVDUJWWESV-ZDUSSCGKSA-N 0 0 283.397 0.782 40 70 CCIBRN Cc1ccc(OC[C@H]2CN(CC(N)=O)CCO2)cc1 ZINC000217490249 351948384 /nfs/dbraw/zinc/94/83/84/351948384.db2.gz ZCFFKGWVQVJUDL-CYBMUJFWSA-N 0 0 264.325 0.560 40 70 CCIBRN COc1cccc(OC[C@@H]2CN(CC(N)=O)CCO2)c1 ZINC000217491740 130760835 /nfs/dbraw/zinc/76/08/35/130760835.db2.gz QAWKNBJHHCTMRR-ZDUSSCGKSA-N 0 0 280.324 0.260 40 70 CCIBRN CN1CCN(C(=O)Cc2noc(C3CC3)n2)CC1 ZINC000216844876 262341457 /nfs/dbraw/zinc/34/14/57/262341457.db2.gz PLXKTUBLFSLSSF-UHFFFAOYSA-N 0 0 250.302 0.264 40 70 CCIBRN Cc1cccc(C)c1OC[C@H]1CN(CC(N)=O)CCO1 ZINC000217494155 351948400 /nfs/dbraw/zinc/94/84/00/351948400.db2.gz IDKNIHRTKVPBRJ-CYBMUJFWSA-N 0 0 278.352 0.868 40 70 CCIBRN COc1ccc(C(=O)N2CCN(C)CC2)cc1NC=O ZINC000216844202 262341278 /nfs/dbraw/zinc/34/12/78/262341278.db2.gz NZIKSUHNSUNERX-UHFFFAOYSA-N 0 0 277.324 0.651 40 70 CCIBRN Cc1cccc(OC[C@@H]2CN(CC(N)=O)CCO2)c1 ZINC000217489370 351948289 /nfs/dbraw/zinc/94/82/89/351948289.db2.gz DKXCXMZJHKTYQD-ZDUSSCGKSA-N 0 0 264.325 0.560 40 70 CCIBRN COc1cc(N)c(S(=O)(=O)NC(C)C)cc1OC ZINC000217675673 351950158 /nfs/dbraw/zinc/95/01/58/351950158.db2.gz XXOFTQKYGJNXKK-UHFFFAOYSA-N 0 0 274.342 0.973 40 70 CCIBRN CC(C)C(=O)N1CCc2cnc(N3CCOCC3)nc2C1 ZINC000217623166 277332099 /nfs/dbraw/zinc/33/20/99/277332099.db2.gz LHQQYDGLUIUQNI-UHFFFAOYSA-N 0 0 290.367 0.854 40 70 CCIBRN COc1ccc(CNC(=O)C=C(N)N)cc1OC ZINC000217755094 327925544 /nfs/dbraw/zinc/92/55/44/327925544.db2.gz LMLSUMAOMFIUPI-UHFFFAOYSA-N 0 0 251.286 0.646 40 70 CCIBRN NC(=O)CN1CCO[C@@H](COc2ccc(F)cc2)C1 ZINC000217487765 351948281 /nfs/dbraw/zinc/94/82/81/351948281.db2.gz ZCZJUDPUGRPYFQ-GFCCVEGCSA-N 0 0 268.288 0.391 40 70 CCIBRN O=CN(Cc1ccccc1)[C@H]1C=CS(=O)(=O)C1 ZINC000217409516 351947592 /nfs/dbraw/zinc/94/75/92/351947592.db2.gz HBFADDMAWFWXGD-LBPRGKRZSA-N 0 0 251.307 0.956 40 70 CCIBRN COc1ccccc1N1CCN(C(=O)C=C(N)N)CC1 ZINC000217750436 351950585 /nfs/dbraw/zinc/95/05/85/351950585.db2.gz XJFRMJKHPKSNHN-UHFFFAOYSA-N 0 0 276.340 0.670 40 70 CCIBRN CC(C)c1nc(CC(=O)N2CCN(C)CC2)no1 ZINC000216844834 262341190 /nfs/dbraw/zinc/34/11/90/262341190.db2.gz FBMVPPDYFINBGL-UHFFFAOYSA-N 0 0 252.318 0.510 40 70 CCIBRN O=CN(Cc1ccccc1)[C@@H]1C=CS(=O)(=O)C1 ZINC000217409585 351947953 /nfs/dbraw/zinc/94/79/53/351947953.db2.gz HBFADDMAWFWXGD-GFCCVEGCSA-N 0 0 251.307 0.956 40 70 CCIBRN COc1cccc(OC[C@H]2CN(CC(N)=O)CCO2)c1 ZINC000217491821 351948373 /nfs/dbraw/zinc/94/83/73/351948373.db2.gz QAWKNBJHHCTMRR-CYBMUJFWSA-N 0 0 280.324 0.260 40 70 CCIBRN COC(=O)c1cc(NC(=O)C=C(N)N)cc(C(=O)OC)c1 ZINC000217752877 351950447 /nfs/dbraw/zinc/95/04/47/351950447.db2.gz BBIKNXOMGXBSPL-UHFFFAOYSA-N 0 0 293.279 0.524 40 70 CCIBRN NC(N)=CC(=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000217750222 351950529 /nfs/dbraw/zinc/95/05/29/351950529.db2.gz QPOMEECXXOGGBQ-UHFFFAOYSA-N 0 0 264.304 0.800 40 70 CCIBRN Cc1cccc(C)c1OC[C@@H]1CN(CC(N)=O)CCO1 ZINC000217494073 351948325 /nfs/dbraw/zinc/94/83/25/351948325.db2.gz IDKNIHRTKVPBRJ-ZDUSSCGKSA-N 0 0 278.352 0.868 40 70 CCIBRN NC(=O)CN1CCO[C@H](COc2cccc(F)c2)C1 ZINC000217487058 351948337 /nfs/dbraw/zinc/94/83/37/351948337.db2.gz VAUBLQJWBYIFJI-LBPRGKRZSA-N 0 0 268.288 0.391 40 70 CCIBRN COc1cc(OC)cc(OCC(=O)N2CCN(C)CC2)c1 ZINC000217010388 351944144 /nfs/dbraw/zinc/94/41/44/351944144.db2.gz ANDNIHXURVGFJV-UHFFFAOYSA-N 0 0 294.351 0.857 40 70 CCIBRN NC(N)=CC(=O)N1CCN(Cc2ccccc2)CC1 ZINC000217750031 351950438 /nfs/dbraw/zinc/95/04/38/351950438.db2.gz ZCROAMBSHADRTL-UHFFFAOYSA-N 0 0 260.341 0.657 40 70 CCIBRN Cc1ccc(C(N)=O)cc1S(=O)(=O)N1CCN(C)CC1 ZINC000216853235 262341193 /nfs/dbraw/zinc/34/11/93/262341193.db2.gz NYJFNEBRZQSZTC-UHFFFAOYSA-N 0 0 297.380 0.030 40 70 CCIBRN COc1ccc(OC[C@@H]2CN(CC(N)=O)CCO2)cc1 ZINC000217492549 351948409 /nfs/dbraw/zinc/94/84/09/351948409.db2.gz IYQWIPWLHZTBEI-ZDUSSCGKSA-N 0 0 280.324 0.260 40 70 CCIBRN COc1ccc(OC[C@H]2CN(CC(N)=O)CCO2)cc1 ZINC000217492632 351948386 /nfs/dbraw/zinc/94/83/86/351948386.db2.gz IYQWIPWLHZTBEI-CYBMUJFWSA-N 0 0 280.324 0.260 40 70 CCIBRN NC(=O)CN1CCO[C@@H](COc2cccc(F)c2)C1 ZINC000217486971 351948276 /nfs/dbraw/zinc/94/82/76/351948276.db2.gz VAUBLQJWBYIFJI-GFCCVEGCSA-N 0 0 268.288 0.391 40 70 CCIBRN NC(=O)CN1CCO[C@H](COc2ccccc2F)C1 ZINC000217486262 351948389 /nfs/dbraw/zinc/94/83/89/351948389.db2.gz WYCFFSCAVCHKAV-JTQLQIEISA-N 0 0 268.288 0.391 40 70 CCIBRN Cc1ccccc1OC[C@H]1CN(CC(N)=O)CCO1 ZINC000217488680 351948363 /nfs/dbraw/zinc/94/83/63/351948363.db2.gz XBJDBLHEWIWXHU-GFCCVEGCSA-N 0 0 264.325 0.560 40 70 CCIBRN NC(=O)CN1CCO[C@H](COc2ccc(F)cc2)C1 ZINC000217487854 351948388 /nfs/dbraw/zinc/94/83/88/351948388.db2.gz ZCZJUDPUGRPYFQ-LBPRGKRZSA-N 0 0 268.288 0.391 40 70 CCIBRN COc1ccccc1OC[C@H]1CN(CC(N)=O)CCO1 ZINC000217491024 537097716 /nfs/dbraw/zinc/09/77/16/537097716.db2.gz YPTCXPIAAFSIEP-LLVKDONJSA-N 0 0 280.324 0.260 40 70 CCIBRN NC(=O)CN1CCO[C@@H](COc2ccccc2F)C1 ZINC000217486178 351948371 /nfs/dbraw/zinc/94/83/71/351948371.db2.gz WYCFFSCAVCHKAV-SNVBAGLBSA-N 0 0 268.288 0.391 40 70 CCIBRN Cc1cc(C)cc(OC[C@@H]2CN(CC(N)=O)CCO2)c1 ZINC000217493324 130761425 /nfs/dbraw/zinc/76/14/25/130761425.db2.gz XYJWIFLOEWDFHV-AWEZNQCLSA-N 0 0 278.352 0.868 40 70 CCIBRN Cc1ccccc1OC[C@@H]1CN(CC(N)=O)CCO1 ZINC000217488591 130761181 /nfs/dbraw/zinc/76/11/81/130761181.db2.gz XBJDBLHEWIWXHU-LBPRGKRZSA-N 0 0 264.325 0.560 40 70 CCIBRN