smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC#CCN1CCC(CNC(=O)c2ccnnc2)CC1 ZINC000952873806 910429234 /nfs/dbraw/zinc/42/92/34/910429234.db2.gz OPQUOOURGDEGSQ-UHFFFAOYSA-N 0 3 286.379 1.332 50 30 CDEAHN CN(C)[C@H]1CCN(C(=O)Nc2cccc(C#N)c2)C1 ZINC000095947421 185038498 /nfs/dbraw/zinc/03/84/98/185038498.db2.gz GEGCYOZVTMUGTP-ZDUSSCGKSA-N 0 3 258.325 1.726 50 30 CDEAHN Cc1[nH]c(CN2C[C@H](O)[C@@H](N3CCCCC3)C2)cc1C#N ZINC000584890758 349349674 /nfs/dbraw/zinc/34/96/74/349349674.db2.gz YNBOHLAGDIEQCI-HOTGVXAUSA-N 0 3 288.395 1.226 50 30 CDEAHN CCCCNC(=O)C(C#N)c1nccn1C(F)F ZINC000095443925 358643358 /nfs/dbraw/zinc/64/33/58/358643358.db2.gz MCLHKMSHCNQMEK-MRVPVSSYSA-N 0 3 256.256 1.802 50 30 CDEAHN OC[C@@H](C#CCN1CCCC1)NCc1ccccc1 ZINC000000185564 361442371 /nfs/dbraw/zinc/44/23/71/361442371.db2.gz SVBOAMBQNUZVTL-MRXNPFEDSA-N 0 3 258.365 1.236 50 30 CDEAHN CC[C@H]1CN(CCCCC#N)CCN1CCOC ZINC000089949226 366979903 /nfs/dbraw/zinc/97/99/03/366979903.db2.gz RIKFPISMYACIEM-AWEZNQCLSA-N 0 3 253.390 1.723 50 30 CDEAHN C[C@H](C(=O)N[C@H](C#N)[C@H]1CCOC1)N1CCCCCC1 ZINC000252511581 367676371 /nfs/dbraw/zinc/67/63/71/367676371.db2.gz IGGOLRVNHKYKKW-HZSPNIEDSA-N 0 3 279.384 1.296 50 30 CDEAHN CC/N=C1/Cn2c(=O)c3ccccc3nc2CN1CC ZINC000097994590 374155678 /nfs/dbraw/zinc/15/56/78/374155678.db2.gz NBVGOYZAMXYUCS-SSZFMOIBSA-N 0 3 270.336 1.650 50 30 CDEAHN Cc1nn2c(c1C#N)NC(=O)C2CC(=O)Nc1ccccc1 ZINC000096194531 375061719 /nfs/dbraw/zinc/06/17/19/375061719.db2.gz KABFDDIZJCLDMW-LBPRGKRZSA-N 0 3 295.302 1.585 50 30 CDEAHN CCN1CCN([C@H](C)CNc2oc(C)nc2C#N)CC1 ZINC000072238467 176347226 /nfs/dbraw/zinc/34/72/26/176347226.db2.gz ISLLTVPSKHJTCF-LLVKDONJSA-N 0 3 277.372 1.293 50 30 CDEAHN C=CCC[C@@H](O)CN1CCCN(c2nccs2)CC1 ZINC000096473579 527454793 /nfs/dbraw/zinc/45/47/93/527454793.db2.gz WSSIMGVUDRCUFZ-CYBMUJFWSA-N 0 3 281.425 1.982 50 30 CDEAHN C=CCC[C@@H](O)CN1CCCN(C(=O)C(C)C)CC1 ZINC000095966204 185045151 /nfs/dbraw/zinc/04/51/51/185045151.db2.gz QKWQFLPJWQJKAJ-CQSZACIVSA-N 0 3 268.401 1.504 50 30 CDEAHN CC(C)N1CCN(CC#Cc2ccccc2)C[C@H]1CCO ZINC000104527240 186009077 /nfs/dbraw/zinc/00/90/77/186009077.db2.gz WBQKFXNHVZDIDZ-GOSISDBHSA-N 0 3 286.419 1.815 50 30 CDEAHN C[C@H](O)CN1CCN(c2ccc(C#N)cc2)[C@H](C)C1 ZINC000248661942 359130830 /nfs/dbraw/zinc/13/08/30/359130830.db2.gz GBIGFIJIPXXAKB-OLZOCXBDSA-N 0 3 259.353 1.450 50 30 CDEAHN CCN(CCN1CCCC1)C(=O)c1ccc(C#N)nc1 ZINC000071747177 176258814 /nfs/dbraw/zinc/25/88/14/176258814.db2.gz FPHXHHUPGFUPRC-UHFFFAOYSA-N 0 3 272.352 1.511 50 30 CDEAHN CCC#CCN1CCC(CNC(=O)C2CCOCC2)CC1 ZINC000952991781 679786665 /nfs/dbraw/zinc/78/66/65/679786665.db2.gz VPIRVDFMCJUQFE-UHFFFAOYSA-N 0 3 292.423 1.655 50 30 CDEAHN CCN1CCC[C@H]1CNC(=O)c1cccc(C#N)c1 ZINC000019512510 366119408 /nfs/dbraw/zinc/11/94/08/366119408.db2.gz VEUMFEPVHMKXAV-AWEZNQCLSA-N 0 3 257.337 1.772 50 30 CDEAHN C=CCNC[C@@]1(O)CCCN(CC2CCCCC2)C1=O ZINC000012303612 391643265 /nfs/dbraw/zinc/64/32/65/391643265.db2.gz JFTGQTWDGZFCIR-INIZCTEOSA-N 0 3 280.412 1.696 50 30 CDEAHN C[C@@H]1CN(CC#CCN2CCCO[C@@H](C)C2)CCCO1 ZINC000252503267 393385644 /nfs/dbraw/zinc/38/56/44/393385644.db2.gz VAMUFKDNXADZGX-IYBDPMFKSA-N 0 3 280.412 1.211 50 30 CDEAHN C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)CN1CCNCC1 ZINC000071750969 176259947 /nfs/dbraw/zinc/25/99/47/176259947.db2.gz ZUWZGYDFVSYSNE-ZIAGYGMSSA-N 0 3 263.385 1.013 50 30 CDEAHN N#Cc1cc(C[NH2+]Cc2nnc(-c3ccncc3)[n-]2)c[nH]1 ZINC000952873680 910429455 /nfs/dbraw/zinc/42/94/55/910429455.db2.gz MVJMIYGIEUELTP-UHFFFAOYSA-N 0 3 279.307 1.356 50 30 CDEAHN CN(C)C[C@]1(CO)CCCN(Cc2cccc(C#N)c2)C1 ZINC000215320182 374286790 /nfs/dbraw/zinc/28/67/90/374286790.db2.gz DUAWPLCUHRPAJF-QGZVFWFLSA-N 0 3 287.407 1.694 50 30 CDEAHN C#CCOC[C@H](O)CN(CCCOC)Cc1ccc(C)o1 ZINC000036097873 391897935 /nfs/dbraw/zinc/89/79/35/391897935.db2.gz AMFDERBWWBROMK-OAHLLOKOSA-N 0 3 295.379 1.437 50 30 CDEAHN Cc1c(CC(C#N)C(=O)Nc2cccc(O)c2)cnn1C ZINC000061718173 525737457 /nfs/dbraw/zinc/73/74/57/525737457.db2.gz ZSSOHEFFMMQRFS-NSHDSACASA-N 0 3 284.319 1.755 50 30 CDEAHN CO[C@H]1CN(C(C)C)C[C@@H]1Nc1cccc(C#N)n1 ZINC000952860258 910411940 /nfs/dbraw/zinc/41/19/40/910411940.db2.gz JTIZFKPZYTXWHP-STQMWFEESA-N 0 3 260.341 1.473 50 30 CDEAHN Cc1cc(C)nc(NC(=N)NC2Cc3ccccc3C2)n1 ZINC000054254489 357315589 /nfs/dbraw/zinc/31/55/89/357315589.db2.gz QIHMMRVYVSHFEK-UHFFFAOYSA-N 0 3 281.363 1.797 50 30 CDEAHN N#Cc1ccnc(NCCCN2CCC[C@@H](O)C2)c1 ZINC000670451348 483012269 /nfs/dbraw/zinc/01/22/69/483012269.db2.gz PARNDPZQIFHGIZ-CYBMUJFWSA-N 0 3 260.341 1.212 50 30 CDEAHN C=CCC[C@H](O)CN1CCC[C@H]1[C@H](O)C(F)(F)F ZINC000253369693 373677466 /nfs/dbraw/zinc/67/74/66/373677466.db2.gz GUPZGKPEHQJPOC-DCAQKATOSA-N 0 3 267.291 1.701 50 30 CDEAHN Cc1nc(N2CCNCC2)c(C#N)c2c1COC(C)(C)C2 ZINC000004728971 390635462 /nfs/dbraw/zinc/63/54/62/390635462.db2.gz YKVFCLUJBYWBSD-UHFFFAOYSA-N 0 3 286.379 1.523 50 30 CDEAHN C=CCOC[C@H](O)CN(CCCOC)Cc1ccc(C)o1 ZINC000036097870 391896741 /nfs/dbraw/zinc/89/67/41/391896741.db2.gz SORLDRPUDSXLBU-OAHLLOKOSA-N 0 3 297.395 1.990 50 30 CDEAHN COc1ccc2nc(N3CCNCC3)c(C#N)cc2c1 ZINC000020271154 278004240 /nfs/dbraw/zinc/00/42/40/278004240.db2.gz QYNOAFJJKICLPC-UHFFFAOYSA-N 0 3 268.320 1.525 50 30 CDEAHN C#Cc1ccc(CN2CCNC(=O)CC2(C)C)cc1 ZINC000585135976 342215709 /nfs/dbraw/zinc/21/57/09/342215709.db2.gz KYBVQETYWFUJTG-UHFFFAOYSA-N 0 3 256.349 1.768 50 30 CDEAHN C[C@]1(O)CCCN(Cc2ccc(C#CCO)s2)CC1 ZINC000215352541 361597852 /nfs/dbraw/zinc/59/78/52/361597852.db2.gz MNDOMMSWXATMBO-HNNXBMFYSA-N 0 3 279.405 1.829 50 30 CDEAHN CCN(CC)CC#C[C@H](C)OC(=O)c1ccncc1 ZINC000089967891 366987057 /nfs/dbraw/zinc/98/70/57/366987057.db2.gz BWJGMYAQCLPGNE-ZDUSSCGKSA-N 0 3 260.337 1.972 50 30 CDEAHN CN(C)CCN(C[C@@H]1CCCO1)C(=O)c1ccc(C#N)[nH]1 ZINC000089314273 377825621 /nfs/dbraw/zinc/82/56/21/377825621.db2.gz KICBOZNTKUGHTI-ZDUSSCGKSA-N 0 3 290.367 1.069 50 30 CDEAHN CCN1CCCC[C@H]1CNc1ccc(C#N)c(N)n1 ZINC000521396779 391669065 /nfs/dbraw/zinc/66/90/65/391669065.db2.gz PVYLTINKGAWCGO-LBPRGKRZSA-N 0 3 259.357 1.244 50 30 CDEAHN CCCN1C[C@@H](NCc2cc(C#CCO)cs2)CC1=O ZINC000952969732 614785753 /nfs/dbraw/zinc/78/57/53/614785753.db2.gz JOZMUHOZRILYDS-ZDUSSCGKSA-N 0 3 292.404 1.192 50 30 CDEAHN C=CCN1CCN(C(=O)[C@H]2CCCCCN2C)CC1 ZINC000952961104 910468850 /nfs/dbraw/zinc/46/88/50/910468850.db2.gz KYCDIKFTACBWIS-CQSZACIVSA-N 0 3 265.401 1.191 50 30 CDEAHN CCC#CCN1CCC(CNC(=O)c2ccnn2C)CC1 ZINC000952970271 910501520 /nfs/dbraw/zinc/50/15/20/910501520.db2.gz SEACBWKDTRVXIP-UHFFFAOYSA-N 0 3 288.395 1.275 50 30 CDEAHN CCN1CCN(CC#CCOc2cccc(OC)c2)CC1 ZINC000023114632 364588508 /nfs/dbraw/zinc/58/85/08/364588508.db2.gz UVTHZZMYWZHZRF-UHFFFAOYSA-N 0 3 288.391 1.715 50 30 CDEAHN O/N=C1\C2CN3CC1(c1ccccc1)CN(C2)CC3 ZINC000022938912 391710536 /nfs/dbraw/zinc/71/05/36/391710536.db2.gz DIPMHPMCLVEYHJ-JQIJEIRASA-N 0 3 257.337 1.016 50 30 biogenic CDEAHN CCCC(=O)N1CCC[C@@H]1C(=O)C(C#N)C(=O)NC(C)C ZINC000102944284 397882028 /nfs/dbraw/zinc/88/20/28/397882028.db2.gz AIPKEVHXEOELQA-VXGBXAGGSA-N 0 3 293.367 1.011 50 30 CDEAHN CCOC(=O)C(CC#CCN1CCCC1)C(=O)OCC ZINC000002931319 169844636 /nfs/dbraw/zinc/84/46/36/169844636.db2.gz SFDDBPUQIIVNAH-UHFFFAOYSA-N 0 3 281.352 1.218 50 30 CDEAHN CN(Cc1ccc(C#CCO)cc1)CC1(C)COC1 ZINC000670461035 483046005 /nfs/dbraw/zinc/04/60/05/483046005.db2.gz MTDXBADNYCKOMR-UHFFFAOYSA-N 0 3 259.349 1.499 50 30 CDEAHN C=CCN1CCN([C@H](C)CC(C)(C)NC(C)=O)CC1 ZINC001506431734 975162859 /nfs/dbraw/zinc/16/28/59/975162859.db2.gz XCHRFXIXVNJYHX-CYBMUJFWSA-N 0 3 267.417 1.483 50 30 CDEAHN C=CCNC(=O)c1c(=N)oc2nc3ccccc3[nH]c1-2 ZINC000022298858 346020498 /nfs/dbraw/zinc/02/04/98/346020498.db2.gz MWYIWNGWAILUPP-UHFFFAOYSA-N 0 3 268.276 1.656 50 30 CDEAHN N#Cc1nc(-c2ccccc2)oc1N1CCNCC1 ZINC000040165744 283248609 /nfs/dbraw/zinc/24/86/09/283248609.db2.gz HEPQVQCQBRFJEP-UHFFFAOYSA-N 0 3 254.293 1.623 50 30 CDEAHN CCNS(=O)(=O)[C@H]1CCN(CC(C)(C)CCC#N)C1 ZINC000097051866 357935644 /nfs/dbraw/zinc/93/56/44/357935644.db2.gz KCIDLOYAKJWBLY-LBPRGKRZSA-N 0 3 287.429 1.330 50 30 CDEAHN CC[C@@H]1CN(CCCCC#N)CCN1CCOC ZINC000089949225 366980351 /nfs/dbraw/zinc/98/03/51/366980351.db2.gz RIKFPISMYACIEM-CQSZACIVSA-N 0 3 253.390 1.723 50 30 CDEAHN C=CCn1cc(CNCCNC(=O)c2ccncc2)c(C)n1 ZINC000055404253 391602702 /nfs/dbraw/zinc/60/27/02/391602702.db2.gz HXLPDBUFCKQLCU-UHFFFAOYSA-N 0 3 299.378 1.292 50 30 CDEAHN CNC(=O)C(C#N)C(=O)[C@@H](C)c1cccc(Cl)c1 ZINC000101372546 397790229 /nfs/dbraw/zinc/79/02/29/397790229.db2.gz HUGNKZNNCKUNHT-GZMMTYOYSA-N 0 3 264.712 1.898 50 30 CDEAHN C#CC[C@H](CO)NCc1c(C)nc2sc(C)cn12 ZINC000585118406 930979385 /nfs/dbraw/zinc/97/93/85/930979385.db2.gz NBHQWFDPHGQLGG-LLVKDONJSA-N 0 3 263.366 1.486 50 30 CDEAHN CC(C)(CN1CCC(C)(C#N)CC1)N1CCOCC1 ZINC000602610333 344493701 /nfs/dbraw/zinc/49/37/01/344493701.db2.gz ZKQZWFGGRSTSCH-UHFFFAOYSA-N 0 3 265.401 1.723 50 30 CDEAHN C=CCN(C)CCN(CC)C(=O)[C@H]1CCCCC(=O)N1 ZINC000584833535 346449363 /nfs/dbraw/zinc/44/93/63/346449363.db2.gz XPSXBZABTYEKQW-CYBMUJFWSA-N 0 3 281.400 1.012 50 30 CDEAHN CC1(C)CCc2ccccc2[C@@H]1NCC(=O)NCC#N ZINC000097373700 356094719 /nfs/dbraw/zinc/09/47/19/356094719.db2.gz PAQRUDSATOKARD-HNNXBMFYSA-N 0 3 271.364 1.929 50 30 CDEAHN CCN(CC)CC#C[C@H](C)OC(=O)c1cnn(CC)c1 ZINC000089305846 377817626 /nfs/dbraw/zinc/81/76/26/377817626.db2.gz KRRPJBCCMBTSNV-ZDUSSCGKSA-N 0 3 277.368 1.794 50 30 CDEAHN C#CCCC1(CCC(=O)NC23CCN(CC2)CC3)N=N1 ZINC000952879483 910438620 /nfs/dbraw/zinc/43/86/20/910438620.db2.gz DSMKZZFTPKKKTF-UHFFFAOYSA-N 0 3 274.368 1.697 50 30 CDEAHN CCN(CC)CCNS(=O)(=O)c1ccc(C#N)cc1 ZINC000003328476 375649251 /nfs/dbraw/zinc/64/92/51/375649251.db2.gz SJKFDXTYYQNIBS-UHFFFAOYSA-N 0 3 281.381 1.178 50 30 CDEAHN CN(CCCc1[nH]nc(N)c1C#N)Cc1cccnc1 ZINC000089346084 377835845 /nfs/dbraw/zinc/83/58/45/377835845.db2.gz JGCUIYFSVACZNR-UHFFFAOYSA-N 0 3 270.340 1.323 50 30 CDEAHN C=CCNC(=O)CCN(C)Cc1nc2ccc(F)cc2[nH]1 ZINC000244715800 131084451 /nfs/dbraw/zinc/08/44/51/131084451.db2.gz LCNAWLSXIQFMSE-UHFFFAOYSA-N 0 3 290.342 1.826 50 30 CDEAHN C#CCCC1(CCC(=O)N2CCO[C@@H](CN(C)C)C2)N=N1 ZINC000952882046 910447258 /nfs/dbraw/zinc/44/72/58/910447258.db2.gz OWLULNRTJIBBAF-ZDUSSCGKSA-N 0 3 292.383 1.131 50 30 CDEAHN C#CC[C@H](N[C@@H](C)Cc1ccccc1SC)C(N)=O ZINC000095940875 185036337 /nfs/dbraw/zinc/03/63/37/185036337.db2.gz FUSBVBLBDAJQFU-AAEUAGOBSA-N 0 3 276.405 1.806 50 30 CDEAHN C[C@H]1CCNC(=O)[C@@H]1NCCOc1ccc(C#N)cc1 ZINC000193567248 362953040 /nfs/dbraw/zinc/95/30/40/362953040.db2.gz QLOLTOFCQLDVGX-SMDDNHRTSA-N 0 3 273.336 1.051 50 30 CDEAHN C/C(=N/[O-])c1ccc(OC[C@@H](O)C[NH2+]C(C)C)cc1 ZINC000016102213 356431290 /nfs/dbraw/zinc/43/12/90/356431290.db2.gz IJGYAUMNIHPRTE-RERGGYADSA-N 0 3 266.341 1.623 50 30 CDEAHN C=CCC[C@H](O)CN1CCC[C@H](N2CCCC2=O)C1 ZINC000096473616 357482026 /nfs/dbraw/zinc/48/20/26/357482026.db2.gz UPPNLRLUBSZXQM-KBPBESRZSA-N 0 3 266.385 1.400 50 30 CDEAHN CC/N=C1\Cn2c(=O)c3ccccc3nc2CN1CC ZINC000006051798 358754382 /nfs/dbraw/zinc/75/43/82/358754382.db2.gz NBVGOYZAMXYUCS-DTQAZKPQSA-N 0 3 270.336 1.650 50 30 CDEAHN CCN(CC)CCNC(=O)C(=O)Nc1nccs1 ZINC000049577473 390470960 /nfs/dbraw/zinc/47/09/60/390470960.db2.gz ZPKWGIJMWBMSJE-UHFFFAOYSA-N 0 3 270.358 1.189 50 30 CDEAHN C[C@@H]1CN(CC#CCN2CCCO[C@H](C)C2)CCCO1 ZINC000252503266 393385123 /nfs/dbraw/zinc/38/51/23/393385123.db2.gz VAMUFKDNXADZGX-HZPDHXFCSA-N 0 3 280.412 1.211 50 30 CDEAHN C#CCNC(=O)C(C#N)C(=O)C1(c2cccc(C)c2)CC1 ZINC000101118515 397775268 /nfs/dbraw/zinc/77/52/68/397775268.db2.gz JLSYBPPUVFCCTF-CQSZACIVSA-N 0 3 280.327 1.485 50 30 CDEAHN C=CC[C@H](C)NCc1cnc(N2CCN(C)CC2)nc1 ZINC000097228138 342204911 /nfs/dbraw/zinc/20/49/11/342204911.db2.gz MMLPWSHEXRMMCI-ZDUSSCGKSA-N 0 3 275.400 1.283 50 30 CDEAHN O=C(NCCN1CCCCC1)c1ccc(/C=N/O)nc1 ZINC000000255980 355898960 /nfs/dbraw/zinc/89/89/60/355898960.db2.gz XTYWSRVFYKUFIP-GZTJUZNOSA-N 0 3 276.340 1.105 50 30 CDEAHN CCCC(=O)N1CCC[C@@H]1C(=O)C(C#N)C(=O)NC(C)C ZINC000102944290 397881669 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