smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1nccnc1O[C@H]1CCN(C(=O)[C@@H]2CCC(=O)N2)C1 ZINC000225797810 201748223 /nfs/dbraw/zinc/74/82/23/201748223.db2.gz FNRWQCJXXRGWAJ-UWVGGRQHSA-N 0 0 301.306 -0.393 50 30 DBEARN CNC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1cccc(C#N)c1 ZINC000071315457 190956801 /nfs/dbraw/zinc/95/68/01/190956801.db2.gz QFFBKBHEQMEIDW-GFCCVEGCSA-N 0 0 300.318 -0.365 50 30 DBEARN C=CCN1C[C@@]2(C(=O)[O-])C[N@H+](Cc3cnn(C)c3)C[C@H]2C1=O ZINC000072457121 191172370 /nfs/dbraw/zinc/17/23/70/191172370.db2.gz VJKBXMHGCWSZBT-WFASDCNBSA-N 0 0 304.350 -0.049 50 30 DBEARN C=CCOC[C@@H](O)Cn1c(NC)nc2c1c(=O)[nH]c(=O)n2C ZINC000004911529 181172167 /nfs/dbraw/zinc/17/21/67/181172167.db2.gz XNXRRBHPHFWXRW-QMMMGPOBSA-N 0 0 309.326 -0.972 50 30 DBEARN CNC(=O)CNC(=O)c1ccc(CS(=O)(=O)CC#N)cc1 ZINC000012994331 181820051 /nfs/dbraw/zinc/82/00/51/181820051.db2.gz GAXZCKJGYCRKQO-UHFFFAOYSA-N 0 0 309.347 -0.399 50 30 DBEARN N#Cc1c[nH]c(C(=O)N2CCN(Cc3cn[nH]n3)C[C@@H](O)C2)c1 ZINC000097797517 374335550 /nfs/dbraw/zinc/33/55/50/374335550.db2.gz KRQRCHAUEVMSFE-GFCCVEGCSA-N 0 0 315.337 -0.677 50 30 DBEARN N#Cc1ccccc1NC(=O)C(=O)NCCN1CCOCC1 ZINC000022852784 182337767 /nfs/dbraw/zinc/33/77/67/182337767.db2.gz SWRUHROTJOIPKH-UHFFFAOYSA-N 0 0 302.334 -0.055 50 30 DBEARN N#Cc1ncn(Cn2nnc3c(cnn3-c3ccccc3)c2=O)n1 ZINC000096466595 374632956 /nfs/dbraw/zinc/63/29/56/374632956.db2.gz OYCYKJQNJWCRLG-UHFFFAOYSA-N 0 0 319.288 -0.054 50 30 DBEARN Cc1nc([C@H]2CCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)no1 ZINC000084281054 374885586 /nfs/dbraw/zinc/88/55/86/374885586.db2.gz MWRWTJIIHXFDSC-SNVBAGLBSA-N 0 0 316.321 -0.011 50 30 DBEARN N#Cc1ncn(CC(=O)N2C[C@@H](C(N)=O)Oc3ccccc32)n1 ZINC000014144479 374895601 /nfs/dbraw/zinc/89/56/01/374895601.db2.gz YUBCIGFOIGKOKY-NSHDSACASA-N 0 0 312.289 -0.571 50 30 DBEARN Cn1c(=O)c(C#N)c(N(C[C@@H]2CCOC2)C2CC2)n(C)c1=O ZINC000184164399 375980353 /nfs/dbraw/zinc/98/03/53/375980353.db2.gz BXEOEMOEIXHGGU-JTQLQIEISA-N 0 0 304.350 -0.039 50 30 DBEARN CN(C)S(=O)(=O)N1CCCN(c2cc(C#N)cnn2)CC1 ZINC000596236818 376077973 /nfs/dbraw/zinc/07/79/73/376077973.db2.gz RNBWIBIWPLDZTP-UHFFFAOYSA-N 0 0 310.383 -0.333 50 30 DBEARN CCOC(=O)CNc1nc(OCC#N)nc(N2CCOCC2)n1 ZINC000003623774 377948191 /nfs/dbraw/zinc/94/81/91/377948191.db2.gz UJKJHBWOKPLHQU-UHFFFAOYSA-N 0 0 322.325 -0.414 50 30 DBEARN C=C(C)Cn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000000079579 378452894 /nfs/dbraw/zinc/45/28/94/378452894.db2.gz JFRKMBMNJBCXIS-UHFFFAOYSA-N 0 0 305.338 -0.164 50 30 DBEARN CCCCCCCC(=O)N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO ZINC000104829077 194045419 /nfs/dbraw/zinc/04/54/19/194045419.db2.gz SBWGZAXBCCNRTM-NEBZKDRISA-N 0 0 321.414 -0.759 50 30 DBEARN CN(C)S(=O)(=O)NCC#CCOc1ccccc1C(N)=O ZINC000090743960 379830864 /nfs/dbraw/zinc/83/08/64/379830864.db2.gz AGCUFCLKOQEXEH-UHFFFAOYSA-N 0 0 311.363 -0.436 50 30 DBEARN C=CCn1c(=O)c(=Cc2ccccn2)sc1=C(C#N)C(N)=O ZINC000254494679 382604164 /nfs/dbraw/zinc/60/41/64/382604164.db2.gz YIJBKYWNJAXWDW-UHFFFAOYSA-N 0 0 312.354 -0.521 50 30 DBEARN N#Cc1c[nH]c(C(=O)N2CCN(c3cnccn3)C[C@H](O)C2)c1 ZINC000097213303 382615182 /nfs/dbraw/zinc/61/51/82/382615182.db2.gz HMAUCEUFVIZSBO-LBPRGKRZSA-N 0 0 312.333 0.000 50 30 DBEARN Cn1cc(C#N)cc1C(=O)N1CCn2nc([C@@H](O)CO)cc2C1 ZINC000217042884 382640276 /nfs/dbraw/zinc/64/02/76/382640276.db2.gz OQMCWKYBJFDKLZ-AWEZNQCLSA-N 0 0 315.333 -0.225 50 30 DBEARN CCOC(=O)CON=C(C(=O)NCc1cocn1)c1cc[nH]n1 ZINC000606443450 382644383 /nfs/dbraw/zinc/64/43/83/382644383.db2.gz AJHQLENPHNJUIK-UHFFFAOYSA-N 0 0 321.293 -0.002 50 30 DBEARN Cn1c2ccc(C=NNC(=N)c3nonc3N)cc2n(C)c1=O ZINC000245238540 382679086 /nfs/dbraw/zinc/67/90/86/382679086.db2.gz TVGNIWNWQDTSTB-UHFFFAOYSA-N 0 0 314.309 -0.418 50 30 DBEARN Cn1c(=O)c(C#N)c(N2CCC[C@@H](C3OCCO3)C2)n(C)c1=O ZINC000069321448 382679331 /nfs/dbraw/zinc/67/93/31/382679331.db2.gz LFMFOOIYLPHUOX-SNVBAGLBSA-N 0 0 320.349 -0.455 50 30 DBEARN CS(=O)(=O)NCCN1CCN(c2cc(C#N)ccn2)CC1 ZINC000069772304 382688897 /nfs/dbraw/zinc/68/88/97/382688897.db2.gz KOKBNIGWDUTWCJ-UHFFFAOYSA-N 0 0 309.395 -0.376 50 30 DBEARN N#Cc1cn(C2CC2)c(=O)n(CC(=O)NC[C@@H]2CCCO2)c1=O ZINC000029750045 382639386 /nfs/dbraw/zinc/63/93/86/382639386.db2.gz MLNNECQVWXTRMH-LBPRGKRZSA-N 0 0 318.333 -0.488 50 30 DBEARN N#Cc1nccnc1O[C@@H]1CCN(C(=O)[C@H]2CCC(=O)N2)C1 ZINC000225797830 256597383 /nfs/dbraw/zinc/59/73/83/256597383.db2.gz FNRWQCJXXRGWAJ-NXEZZACHSA-N 0 0 301.306 -0.393 50 30 DBEARN CN1CCN(CC(=O)N2CCCn3nc(C#N)cc3C2)C1=O ZINC000426479664 257249672 /nfs/dbraw/zinc/24/96/72/257249672.db2.gz GPQYCAUNCYBPFT-UHFFFAOYSA-N 0 0 302.338 -0.146 50 30 DBEARN N#Cc1c[nH]c(C(=O)N2CCCN([C@H]3COC[C@@H]3O)CC2)c1 ZINC000426427954 257250522 /nfs/dbraw/zinc/25/05/22/257250522.db2.gz KPJULKYTIMCJPP-KBPBESRZSA-N 0 0 304.350 -0.206 50 30 DBEARN C#CCN1CCN(S(=O)(=O)N(CCC#N)CCOC)CC1 ZINC000330033400 257261116 /nfs/dbraw/zinc/26/11/16/257261116.db2.gz ZXKGJKIWXZYZQK-UHFFFAOYSA-N 0 0 314.411 -0.656 50 30 DBEARN C#CCN1c2ccccc2[C@@](O)(c2sc(N)nc2O)C1=O ZINC000101118190 392505969 /nfs/dbraw/zinc/50/59/69/392505969.db2.gz QZBSXPUTRJYKCT-IINYFYTJSA-N 0 0 301.327 -0.189 50 30 DBEARN CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)C#CC(C)(C)C)C2)C1 ZINC000685941170 544540145 /nfs/dbraw/zinc/54/01/45/544540145.db2.gz ABKMZILSJULORJ-LLVKDONJSA-N 0 0 305.378 -0.159 50 30 DBEARN Cc1nc2n(n1)C[C@@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)CC2 ZINC000069655929 279141673 /nfs/dbraw/zinc/14/16/73/279141673.db2.gz TXBVXUHKKGQSHJ-VIFPVBQESA-N 0 0 315.337 -0.718 50 30 DBEARN CN(C)S(=O)(=O)N=C1C=CC(=NS(=O)(=O)N(C)C)C=C1 ZINC000000434497 289259927 /nfs/dbraw/zinc/25/99/27/289259927.db2.gz VTYZMMKDGKNWCJ-UHFFFAOYSA-N 0 0 320.396 -0.393 50 30 DBEARN C#CCNC(=O)CNC(=O)[C@@H]1CSCN1C(=O)C1CCCC1 ZINC000069845503 518275115 /nfs/dbraw/zinc/27/51/15/518275115.db2.gz SASQIHIDHMCOBW-LBPRGKRZSA-N 0 0 323.418 -0.056 50 30 DBEARN C=CCNC(=O)[C@H](C)N1CCN(S(=O)(=O)N(C)C)CC1 ZINC000027431491 518923310 /nfs/dbraw/zinc/92/33/10/518923310.db2.gz FPUSHACXQASMLW-NSHDSACASA-N 0 0 304.416 -0.899 50 30 DBEARN CN(C(=O)CNc1ccc(C#N)cc1)[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000585128271 803877951 /nfs/dbraw/zinc/87/79/51/803877951.db2.gz XNZUNBVHWDNDTP-CHWSQXEVSA-N 0 0 323.374 -0.414 50 30 DBEARN C=C(C)Cn1nnnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 ZINC000952850164 809006983 /nfs/dbraw/zinc/00/69/83/809006983.db2.gz VAENZNLPJFYSIK-UHFFFAOYSA-N 0 0 319.369 -0.824 50 30 DBEARN C=CCN1C[C@@H](C(=O)NCCN(C)S(C)(=O)=O)CC1=O ZINC000952961141 809012216 /nfs/dbraw/zinc/01/22/16/809012216.db2.gz OFHCGEGHRVGXMT-JTQLQIEISA-N 0 0 303.384 -0.972 50 30 DBEARN Cc1ccc(C#N)c(N2C[C@@H](CS(=O)(=O)N(C)C)[C@H](O)C2)n1 ZINC001529181414 1014525781 /nfs/dbraw/zinc/52/57/81/1014525781.db2.gz OEWATJRXJZBYOR-QWHCGFSZSA-N 0 0 324.406 -0.050 50 30 DBEARN C=CCn1c(SC[C@H](O)CO)nc2c1c(=O)[nH]c(=O)n2C ZINC000000079517 180686149 /nfs/dbraw/zinc/68/61/49/180686149.db2.gz WEWKWEHLJIFTFE-SSDOTTSWSA-N 0 0 312.351 -0.945 50 30 DBEARN Cn1c2nc(Br)n(C/C=N/O)c2c(=O)n(C)c1=O ZINC000004094920 181072954 /nfs/dbraw/zinc/07/29/54/181072954.db2.gz IUTAZJZBASMBMG-QDEBKDIKSA-N 0 0 316.115 -0.344 50 30 DBEARN CNC(=O)ONC(=N)c1nn(C(=O)NC)cc1Br ZINC000005209235 181216918 /nfs/dbraw/zinc/21/69/18/181216918.db2.gz QBPRHSIDDJETOW-UHFFFAOYSA-N 0 0 319.119 -0.191 50 30 DBEARN C#CCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000006668697 181368007 /nfs/dbraw/zinc/36/80/07/181368007.db2.gz ZBPPFISIMUOWRT-UHFFFAOYSA-N 0 0 305.338 -0.443 50 30 DBEARN C=CC[C@@]1(CO)CCCN(C(=O)c2cn(C)c(=O)[nH]c2=O)C1 ZINC000091915200 193125512 /nfs/dbraw/zinc/12/55/12/193125512.db2.gz QKTPHSOKXITPQP-OAHLLOKOSA-N 0 0 307.350 -0.136 50 30 DBEARN C=CC[C@]1(CO)CCCN(C(=O)c2cn(C)c(=O)[nH]c2=O)C1 ZINC000091915201 193126026 /nfs/dbraw/zinc/12/60/26/193126026.db2.gz QKTPHSOKXITPQP-HNNXBMFYSA-N 0 0 307.350 -0.136 50 30 DBEARN C=CCNC(=O)NC(=O)CN1CCN(c2ncccn2)CC1 ZINC000016483335 182046693 /nfs/dbraw/zinc/04/66/93/182046693.db2.gz VOFVQSZESWQQBB-UHFFFAOYSA-N 0 0 304.354 -0.390 50 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