smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CC[C@@]1(CO)CCCN(Cc2ccc(OC)cc2)C1 ZINC000092021132 180307359 /nfs/dbraw/zinc/30/73/59/180307359.db2.gz RQDHTFXSGGZUSO-QGZVFWFLSA-N 0 3 275.392 2.846 50 30 CFEAHN C=CCc1cc(CN(C)CC2(C)COC2)ccc1OC ZINC000670453626 541000189 /nfs/dbraw/zinc/00/01/89/541000189.db2.gz SZYFEWPCJYCHEY-UHFFFAOYSA-N 0 3 275.392 2.892 50 30 CFEAHN C(#Cc1ccc(C#CCN2CCCC2)cc1)CN1CCCC1 ZINC000000970458 371655098 /nfs/dbraw/zinc/65/50/98/371655098.db2.gz MSBDCFQVJOVSKX-UHFFFAOYSA-N 0 3 292.426 2.581 50 30 CFEAHN CCCCc1nc(N2CCNCC2)c(C#N)c2c1CCCC2 ZINC000006764293 371893215 /nfs/dbraw/zinc/89/32/15/371893215.db2.gz FCAJVGDVMQYVBR-UHFFFAOYSA-N 0 3 298.434 2.584 50 30 CFEAHN N#CC(C(=O)N1CCCCC1)c1ccc(C(F)(F)F)cn1 ZINC000012480543 371964612 /nfs/dbraw/zinc/96/46/12/371964612.db2.gz YUXDMNOQCYGFAL-LLVKDONJSA-N 0 3 297.280 2.720 50 30 CFEAHN CN1CCc2nc(SCc3cccnc3)c(C#N)cc2C1 ZINC000020059864 372225428 /nfs/dbraw/zinc/22/54/28/372225428.db2.gz XDOOELGLBBEVRF-UHFFFAOYSA-N 0 3 296.399 2.628 50 30 CFEAHN C[C@H]1CCCCN1CCC(=O)Nc1sccc1C#N ZINC000024167200 372272928 /nfs/dbraw/zinc/27/29/28/372272928.db2.gz HSEXNLGLVKMHHJ-NSHDSACASA-N 0 3 277.393 2.823 50 30 CFEAHN C=CCOC[C@H](O)CN(CCC)Cc1ccsc1 ZINC000036099499 372557511 /nfs/dbraw/zinc/55/75/11/372557511.db2.gz SQBCBWVQPMSIFA-CQSZACIVSA-N 0 3 269.410 2.524 50 30 CFEAHN COc1ccc([C@H](CNc2ncccc2C#N)N(C)C)cc1 ZINC000036226919 372568556 /nfs/dbraw/zinc/56/85/56/372568556.db2.gz ISALZJJZXINPSP-INIZCTEOSA-N 0 3 296.374 2.677 50 30 CFEAHN N#Cc1ccc(CNC[C@H](O)c2ccc(F)cc2)cc1 ZINC000037749052 372695935 /nfs/dbraw/zinc/69/59/35/372695935.db2.gz OJBHGECNGBXSOT-INIZCTEOSA-N 0 3 270.307 2.521 50 30 CFEAHN CC(C)(C)[C@H](NCC(=O)NCCC#N)c1ccc(F)cc1 ZINC000053644148 373484491 /nfs/dbraw/zinc/48/44/91/373484491.db2.gz MFRKOPPEHJYNPA-OAHLLOKOSA-N 0 3 291.370 2.532 50 30 CFEAHN CC(C)[C@@](C)(C#N)NC(=O)CNC(C)(C)c1ccccc1 ZINC000058244833 373637391 /nfs/dbraw/zinc/63/73/91/373637391.db2.gz GQPZRZMSMIAJBC-QGZVFWFLSA-N 0 3 287.407 2.566 50 30 CFEAHN Cc1cnn([C@@H](C)[C@H](C)NCc2ccc(C#N)cc2F)c1 ZINC000069597530 374078748 /nfs/dbraw/zinc/07/87/48/374078748.db2.gz ZSOSZFJZTFBKHG-STQMWFEESA-N 0 3 286.354 2.942 50 30 CFEAHN C=CCCCCCN(C)CCNC(=O)C1CCCC1 ZINC000089340329 374896208 /nfs/dbraw/zinc/89/62/08/374896208.db2.gz SOYVEQSMTCSDPQ-UHFFFAOYSA-N 0 3 266.429 2.971 50 30 CFEAHN N#Cc1csc(CNCCOc2ncccc2Cl)c1 ZINC000095415589 375437594 /nfs/dbraw/zinc/43/75/94/375437594.db2.gz XMNIERMLTYTKLL-UHFFFAOYSA-N 0 3 293.779 2.837 50 30 CFEAHN C#CCOc1ccc([C@@H](C)NCc2ccnc(OC)c2)cc1 ZINC000095420002 375440896 /nfs/dbraw/zinc/44/08/96/375440896.db2.gz ISTOVDXNTFVLCG-CQSZACIVSA-N 0 3 296.370 2.953 50 30 CFEAHN Cn1cc(C2CCN(Cc3ccc(C#N)cc3)CC2)cn1 ZINC000097203078 375538807 /nfs/dbraw/zinc/53/88/07/375538807.db2.gz XYPVMDCUNKRLDY-UHFFFAOYSA-N 0 3 280.375 2.671 50 30 CFEAHN CN(C)CCCNC1=CC(=O)C[C@H](c2ccccc2)C1 ZINC000100152298 375614249 /nfs/dbraw/zinc/61/42/49/375614249.db2.gz WBYOFEUSSOXXSY-OAHLLOKOSA-N 0 3 272.392 2.558 50 30 CFEAHN C=C(Br)CN1CC[C@@H]2[C@H](CCCN2C2CC2)C1 ZINC000134907190 378062675 /nfs/dbraw/zinc/06/26/75/378062675.db2.gz VSHASFGUZIRYGS-TZMCWYRMSA-N 0 3 299.256 2.844 50 30 CFEAHN CC(C)CN1CCc2nc(N)c(C#N)c(-c3ccoc3)c2C1 ZINC000072151784 393641958 /nfs/dbraw/zinc/64/19/58/393641958.db2.gz GSRLIWMXUPKBBK-UHFFFAOYSA-N 0 3 296.374 2.810 50 30 CFEAHN N#CC(C(=O)CCc1ccccc1)C(=O)Nc1ccccc1 ZINC000103504201 397595253 /nfs/dbraw/zinc/59/52/53/397595253.db2.gz GKBPXVKWTYBNMG-MRXNPFEDSA-N 0 3 292.338 2.967 50 30 CFEAHN CN(C)c1cccc(CNCc2ccc(C#N)cc2)c1 ZINC000078552648 177353367 /nfs/dbraw/zinc/35/33/67/177353367.db2.gz ICWNSXAFMOLDGV-UHFFFAOYSA-N 0 3 265.360 2.914 50 30 CFEAHN C[C@@H](NC(=O)[C@H](C1CC1)N1CCCC1)c1ccc(C#N)cc1 ZINC000126045996 278329460 /nfs/dbraw/zinc/32/94/60/278329460.db2.gz OUNCFIVRQVMZTA-DYVFJYSZSA-N 0 3 297.402 2.610 50 30 CFEAHN C=CCNCc1ccccc1OCC(=O)Nc1ccccc1 ZINC000006700873 518956371 /nfs/dbraw/zinc/95/63/71/518956371.db2.gz IGESJWZXYZVUQH-UHFFFAOYSA-N 0 3 296.370 2.980 50 30 CFEAHN C=C(C)CN1CCC(OC[C@@H]2CCCCO2)CC1 ZINC000096455940 526606310 /nfs/dbraw/zinc/60/63/10/526606310.db2.gz MKBGFYYAELYTTM-HNNXBMFYSA-N 0 3 253.386 2.613 50 30 CFEAHN C=CCCC(=O)N[C@H]1CCCN(CCc2ccccc2)C1 ZINC000014977791 527077581 /nfs/dbraw/zinc/07/75/81/527077581.db2.gz ZPAAKFIGXGEFPV-KRWDZBQOSA-N 0 3 286.419 2.776 50 30 CFEAHN CC[S@@](=O)[C@H]1CCC[C@H](NCc2cccc(C#N)c2)C1 ZINC000096455595 529450344 /nfs/dbraw/zinc/45/03/44/529450344.db2.gz OUNIQXMJZNERCG-FTRWYGJKSA-N 0 3 290.432 2.728 50 30 CFEAHN CN1c2ccccc2C(C)(C)/C1=C/C=NN1CCN(C)CC1 ZINC000606442725 351270478 /nfs/dbraw/zinc/27/04/78/351270478.db2.gz CRUVMGRDPLBMNJ-BDBPMHAPSA-N 0 3 298.434 2.531 50 30 CFEAHN N#CC1CCN(C[C@@H]2CCOc3ccccc3C2)CC1 ZINC000095504806 283050782 /nfs/dbraw/zinc/05/07/82/283050782.db2.gz HIBYRDSTQDAJDV-OAHLLOKOSA-N 0 3 270.376 2.863 50 30 CFEAHN C=C(Br)CN1CCN(C)CC12CCCCC2 ZINC000083881674 540187915 /nfs/dbraw/zinc/18/79/15/540187915.db2.gz JSJJVWYNRIIWNE-UHFFFAOYSA-N 0 3 287.245 2.845 50 30 CFEAHN Cc1cc(C)n(CCCN(C)Cc2cc(C#N)n(C)c2C)n1 ZINC000670457694 541002000 /nfs/dbraw/zinc/00/20/00/541002000.db2.gz OSJRTJWCWUUSRL-UHFFFAOYSA-N 0 3 299.422 2.541 50 30 CFEAHN CN(C)C[C@H](O)COc1ccc(-c2ccc(C#N)cc2)cc1 ZINC000000551655 371639169 /nfs/dbraw/zinc/63/91/69/371639169.db2.gz BXWCXXAEFHAIBQ-KRWDZBQOSA-N 0 3 296.370 2.527 50 30 CFEAHN CC[C@]1(C)C[C@@]2(CCCN(CC#CCN(C)C)C2)CCO1 ZINC000001794661 371706886 /nfs/dbraw/zinc/70/68/86/371706886.db2.gz YSTCJAQWGIWABF-QZTJIDSGSA-N 0 3 292.467 2.613 50 30 CFEAHN C=CCNC[C@@H](O)COc1ccc(OC)cc1C(C)(C)C ZINC000002624421 371743189 /nfs/dbraw/zinc/74/31/89/371743189.db2.gz NNMYNYKTXZZEIW-CYBMUJFWSA-N 0 3 293.407 2.508 50 30 CFEAHN N#CCCOC1(C#CCN2CCCC2)CCCCC1 ZINC000002933298 371764601 /nfs/dbraw/zinc/76/46/01/371764601.db2.gz NWZREWHFQNXLSL-UHFFFAOYSA-N 0 3 260.381 2.719 50 30 CFEAHN C[C@@H]1C/C(=N\Oc2ccccc2[N+](=O)[O-])[C@@H](C)CN1C ZINC000013556415 372031791 /nfs/dbraw/zinc/03/17/91/372031791.db2.gz UQBBTDSGUQJIBT-MOBAYIMXSA-N 0 3 277.324 2.690 50 30 CFEAHN C[C@@H]1CN(C)[C@H](C)C/C1=N\Oc1ccccc1[N+](=O)[O-] ZINC000013556421 372032120 /nfs/dbraw/zinc/03/21/20/372032120.db2.gz UQBBTDSGUQJIBT-JUPAPPBASA-N 0 3 277.324 2.690 50 30 CFEAHN C#CCN1CCC(C(=O)Nc2ccc(C)cc2C)CC1 ZINC000050024132 373340332 /nfs/dbraw/zinc/34/03/32/373340332.db2.gz BYYYRPYTFXODAQ-UHFFFAOYSA-N 0 3 270.376 2.587 50 30 CFEAHN Cn1ccnc1[C@H]1CCCN(Cc2cccc(C#N)c2)C1 ZINC000082087034 374726045 /nfs/dbraw/zinc/72/60/45/374726045.db2.gz QALRMIVEXVWODG-INIZCTEOSA-N 0 3 280.375 2.671 50 30 CFEAHN Cc1cc([C@@H]2CCCN(Cc3cccc(C#N)c3)C2)n[nH]1 ZINC000089599056 374928634 /nfs/dbraw/zinc/92/86/34/374928634.db2.gz ZANCZXDJKLAARO-MRXNPFEDSA-N 0 3 280.375 2.969 50 30 CFEAHN Cc1cc([C@@H]2CCCN(Cc3cccc(C#N)c3)C2)[nH]n1 ZINC000089599056 374928643 /nfs/dbraw/zinc/92/86/43/374928643.db2.gz ZANCZXDJKLAARO-MRXNPFEDSA-N 0 3 280.375 2.969 50 30 CFEAHN Cc1noc([C@H]2CCN([C@@H](C)c3cccc(C#N)c3)C2)n1 ZINC000332219459 378737639 /nfs/dbraw/zinc/73/76/39/378737639.db2.gz VJMFXDGBCYADST-NHYWBVRUSA-N 0 3 282.347 2.800 50 30 CFEAHN C=C1C(=O)O[C@]2(C)CN(C)[C@H](c3ccccc3)C[C@@H]12 ZINC000252617574 383421784 /nfs/dbraw/zinc/42/17/84/383421784.db2.gz KWAFPAXUOFTRRO-OFQRWUPVSA-N 0 3 257.333 2.551 50 30 CFEAHN C=CCc1ccc(C(=O)N[C@H]2CCN(CCC)C2)cc1 ZINC000218551649 393758234 /nfs/dbraw/zinc/75/82/34/393758234.db2.gz KIIAUJWALROYOP-INIZCTEOSA-N 0 3 272.392 2.629 50 30 CFEAHN COc1cccc(C(=O)C(C#N)C(=O)Nc2ccccc2)c1 ZINC000103504210 397595284 /nfs/dbraw/zinc/59/52/84/397595284.db2.gz RSEBXSRYYCWGAZ-HNNXBMFYSA-N 0 3 294.310 2.656 50 30 CFEAHN CN(C)CCNc1oc(/C=C/c2ccccc2)nc1C#N ZINC000005253246 170079895 /nfs/dbraw/zinc/07/98/95/170079895.db2.gz VONZNADTBDNNMK-CMDGGOBGSA-N 0 3 282.347 2.690 50 30 CFEAHN CN(C)Cc1ccccc1CNC(=O)c1cccc(C#N)c1 ZINC000006992784 170260741 /nfs/dbraw/zinc/26/07/41/170260741.db2.gz PPPYKYYMVRKCTB-UHFFFAOYSA-N 0 3 293.370 2.550 50 30 CFEAHN N#Cc1ccc(N[C@H]2CCN(Cc3ccccc3)C2)nc1 ZINC000040480118 174284329 /nfs/dbraw/zinc/28/43/29/174284329.db2.gz DDUGFMANZMWUPQ-INIZCTEOSA-N 0 3 278.359 2.640 50 30 CFEAHN CCOCC1CCN(CCOc2cccc(C#N)c2)CC1 ZINC000071904344 176294992 /nfs/dbraw/zinc/29/49/92/176294992.db2.gz UOQPTPASZLEBOJ-UHFFFAOYSA-N 0 3 288.391 2.686 50 30 CFEAHN C[C@@H]1OCC[C@H]1NCC#Cc1ccc(C(F)(F)F)cc1 ZINC000090180674 274422534 /nfs/dbraw/zinc/42/25/34/274422534.db2.gz OKASKZQYNHCLTG-SMDDNHRTSA-N 0 3 283.293 2.824 50 30 CFEAHN CC1(C#N)CCN(C[C@@]2(c3ccccc3)CCOC2)CC1 ZINC000215259388 280849414 /nfs/dbraw/zinc/84/94/14/280849414.db2.gz CTIZZYBIFJTJQF-SFHVURJKSA-N 0 3 284.403 2.970 50 30 CFEAHN N#C[C@@H]1CC[C@@H](NC[C@H](c2ccco2)N2CCCC2)C1 ZINC000442632253 330777641 /nfs/dbraw/zinc/77/76/41/330777641.db2.gz ZYEBFQMOABMMNW-RBSFLKMASA-N 0 3 273.380 2.698 50 30 CFEAHN C=CCOc1ccc(CNC[C@@H]2CCCO2)cc1OC ZINC000002619088 519033859 /nfs/dbraw/zinc/03/38/59/519033859.db2.gz KSFVIUQQHDLFHD-AWEZNQCLSA-N 0 3 277.364 2.529 50 30 CFEAHN Cc1cc(CN)cc(NC(=O)c2cn(C)nc2C(C)C)c1 ZINC000328599148 524672547 /nfs/dbraw/zinc/67/25/47/524672547.db2.gz QBLADRUUPJNZHS-UHFFFAOYSA-N 0 3 286.379 2.947 50 30 CFEAHN C=CCc1ccccc1OC[C@@H](O)CN1CCC(C)CC1 ZINC000000207423 527260829 /nfs/dbraw/zinc/26/08/29/527260829.db2.gz VVKIABHDJLQWEI-KRWDZBQOSA-N 0 3 289.419 2.887 50 30 CFEAHN CCC[C@@H](CN1CCN(CC#N)CC1)c1ccccc1 ZINC000097033910 185156139 /nfs/dbraw/zinc/15/61/39/185156139.db2.gz CROCGGNJFWMELU-KRWDZBQOSA-N 0 3 271.408 2.711 50 30 CFEAHN Cc1cnn(C[C@@H](C)NCc2ccc(O[C@@H](C)C#N)cc2)c1 ZINC000069870075 346902251 /nfs/dbraw/zinc/90/22/51/346902251.db2.gz PZFBDBMUTVPIFF-CABCVRRESA-N 0 3 298.390 2.661 50 30 CFEAHN COc1ccc(C)cc1C(=O)C(C#N)c1ccccn1 ZINC000073971203 346987407 /nfs/dbraw/zinc/98/74/07/346987407.db2.gz FLUNYSLIEIRODD-CYBMUJFWSA-N 0 3 266.300 2.889 50 30 CFEAHN CC(=O)O[C@](C)(C#CCN1CCCC1)c1ccccc1 ZINC000016671197 346239624 /nfs/dbraw/zinc/23/96/24/346239624.db2.gz XMVLSPPHZRVYNO-QGZVFWFLSA-N 0 3 271.360 2.564 50 30 CFEAHN CN(C)/C=C/C=C/C1=CC(=O)/C(=C/C=C/N(C)C)CC1 ZINC000055484104 346590279 /nfs/dbraw/zinc/59/02/79/346590279.db2.gz MJXNHAUSRCQYNC-ZHBHOLCMSA-N 0 3 272.392 2.909 50 30 CFEAHN N#CCCN(CCC1CCCC1)C[C@H]1CCOC1 ZINC000078876496 347277898 /nfs/dbraw/zinc/27/78/98/347277898.db2.gz NUXNFCYCIXEEJM-OAHLLOKOSA-N 0 3 250.386 2.819 50 30 CFEAHN CC(C)[C@H](NCc1cccc(C#N)c1)[C@H](O)C(F)(F)F ZINC000585139889 348736317 /nfs/dbraw/zinc/73/63/17/348736317.db2.gz XTXXCPXGRYPYSI-STQMWFEESA-N 0 3 286.297 2.596 50 30 CFEAHN C[C@H](CC(N)=O)NCc1ccc(-c2ccccc2C#N)cc1 ZINC000091412153 540395615 /nfs/dbraw/zinc/39/56/15/540395615.db2.gz WMLGQBRJUGBXJH-CYBMUJFWSA-N 0 3 293.370 2.579 50 30 CFEAHN C(#CCN1CCCCC1)COCC#Cc1ccccc1 ZINC000001786448 371706758 /nfs/dbraw/zinc/70/67/58/371706758.db2.gz XZNLSMREXZGBRO-UHFFFAOYSA-N 0 3 267.372 2.544 50 30 CFEAHN COc1ccccc1OCC#CCN1CCC[C@@H](C)C1 ZINC000002862890 371761287 /nfs/dbraw/zinc/76/12/87/371761287.db2.gz NZWKOGWKHDUWSL-OAHLLOKOSA-N 0 3 273.376 2.809 50 30 CFEAHN C=CCCC(=O)N[C@@H]1CCCN(CCc2ccccc2)C1 ZINC000014977788 372076873 /nfs/dbraw/zinc/07/68/73/372076873.db2.gz ZPAAKFIGXGEFPV-QGZVFWFLSA-N 0 3 286.419 2.776 50 30 CFEAHN C=C(C)CN1CCC(C(=O)Nc2ccccc2)CC1 ZINC000032764849 372460524 /nfs/dbraw/zinc/46/05/24/372460524.db2.gz CYVUMLXTFZHOAN-UHFFFAOYSA-N 0 3 258.365 2.913 50 30 CFEAHN N=C(N)N=NC1CCCC[C@H]1c1nccc2ccccc21 ZINC000033550488 372495585 /nfs/dbraw/zinc/49/55/85/372495585.db2.gz MQAGXUITJLTXPO-MQRKLRRUSA-N 0 3 281.363 2.522 50 30 CFEAHN C#CCN1CCC(C(=O)Nc2ccccc2CC)CC1 ZINC000050028347 373343034 /nfs/dbraw/zinc/34/30/34/373343034.db2.gz GQOZOQVLIDPYDB-UHFFFAOYSA-N 0 3 270.376 2.533 50 30 CFEAHN CN(C)CCN(C(=O)c1cccc(C#N)c1)C1CCCC1 ZINC000053152073 373465661 /nfs/dbraw/zinc/46/56/61/373465661.db2.gz DLLSTMBSTDILBJ-UHFFFAOYSA-N 0 3 285.391 2.505 50 30 CFEAHN C=CCN1CCC(CN(C)C(=O)OC(C)(C)C)CC1 ZINC000065608915 373895815 /nfs/dbraw/zinc/89/58/15/373895815.db2.gz LHYDACCNCYUJLQ-UHFFFAOYSA-N 0 3 268.401 2.751 50 30 CFEAHN 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/nfs/dbraw/zinc/29/39/00/372293900.db2.gz IRXCQCOBLRAUHV-SFHVURJKSA-N 0 3 296.418 2.638 50 30 CFEAHN Cc1nc(C#N)c(NC[C@H](c2cccs2)N(C)C)o1 ZINC000027793391 372349097 /nfs/dbraw/zinc/34/90/97/372349097.db2.gz GCGPXDAPWSSXAB-LLVKDONJSA-N 0 3 276.365 2.631 50 30 CFEAHN C=CC[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C)N(C)C ZINC000043199071 372981133 /nfs/dbraw/zinc/98/11/33/372981133.db2.gz FIATUWHWTOJPRQ-RISCZKNCSA-N 0 3 292.335 2.646 50 30 CFEAHN Cc1cnn([C@H](C)[C@@H](C)NCc2ccc(C#N)cc2F)c1 ZINC000069597526 374078819 /nfs/dbraw/zinc/07/88/19/374078819.db2.gz ZSOSZFJZTFBKHG-CHWSQXEVSA-N 0 3 286.354 2.942 50 30 CFEAHN O=C(NCC#CCN1CCCC1)Nc1ccc(Cl)cc1 ZINC000075164662 374466915 /nfs/dbraw/zinc/46/69/15/374466915.db2.gz WVZLUBRSJHIHIC-UHFFFAOYSA-N 0 3 291.782 2.561 50 30 CFEAHN C=CCCCN1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000076017035 374519858 /nfs/dbraw/zinc/51/98/58/374519858.db2.gz ZKXUPUWORCOJLV-GFCCVEGCSA-N 0 3 254.374 2.552 50 30 CFEAHN C=CCOc1ccc(CN(C)CC2(O)CCC2)cc1 ZINC000079096591 374593647 /nfs/dbraw/zinc/59/36/47/374593647.db2.gz KSPKOZAORHPZDS-UHFFFAOYSA-N 0 3 261.365 2.598 50 30 CFEAHN N#CC(C(=O)NCc1ccco1)c1ccc2ccccc2n1 ZINC000089873134 374962916 /nfs/dbraw/zinc/96/29/16/374962916.db2.gz VGCIPGWWNVZSBN-CQSZACIVSA-N 0 3 291.310 2.751 50 30 CFEAHN C#CCOc1ccc([C@H](C)NC[C@H]2CCCO2)cc1 ZINC000089904846 374967018 /nfs/dbraw/zinc/96/70/18/374967018.db2.gz GZRAUPKEYFQKSE-XJKSGUPXSA-N 0 3 259.349 2.528 50 30 CFEAHN CC1CCN(CCn2cc(C#N)c(=O)c3ccccc32)CC1 ZINC000193491494 382720369 /nfs/dbraw/zinc/72/03/69/382720369.db2.gz RUUZALCIHWKRIA-UHFFFAOYSA-N 0 3 295.386 2.605 50 30 CFEAHN CN(Cc1ccccc1C#N)C[C@@H]1CC(=O)N(C(C)(C)C)C1 ZINC000215476575 382779123 /nfs/dbraw/zinc/77/91/23/382779123.db2.gz ZRAYGNWTUDMANS-AWEZNQCLSA-N 0 3 299.418 2.637 50 30 CFEAHN C#C[C@H](C)N(C)Cc1ccc(Oc2cnccn2)cc1 ZINC000225587427 382818393 /nfs/dbraw/zinc/81/83/93/382818393.db2.gz KAQAXOJCJHLXSU-ZDUSSCGKSA-N 0 3 267.332 2.722 50 30 CFEAHN CCCNC(=O)c1cccc(CN[C@@H]2CC[C@H](C#N)C2)c1 ZINC000442709957 382946735 /nfs/dbraw/zinc/94/67/35/382946735.db2.gz BLRNGNLTLUBATP-XJKSGUPXSA-N 0 3 285.391 2.608 50 30 CFEAHN CCC[C@@H](C)NC(=O)[C@@H]1CCCN(CC2(CC#N)CC2)C1 ZINC000585116999 383115395 /nfs/dbraw/zinc/11/53/95/383115395.db2.gz ONLXKGDMQAMUDU-HUUCEWRRSA-N 0 3 291.439 2.697 50 30 CFEAHN CC#CCCN1CCc2ccc(C(C)=O)cc2CC1 ZINC000253429922 131142837 /nfs/dbraw/zinc/14/28/37/131142837.db2.gz VTUNNYCRPAYWEH-UHFFFAOYSA-N 0 3 255.361 2.703 50 30 CFEAHN C=CCn1cc(CN(C)CCC[C@H]2CCCO2)c(C)n1 ZINC000055198968 393620884 /nfs/dbraw/zinc/62/08/84/393620884.db2.gz PXSCLPAXTMSGFT-INIZCTEOSA-N 0 3 277.412 2.769 50 30 CFEAHN C[C@@](O)(C#CCN1CCCCCC1)c1ccccc1 ZINC000004826239 170024577 /nfs/dbraw/zinc/02/45/77/170024577.db2.gz DUGBBMPNICBQMZ-QGZVFWFLSA-N 0 3 257.377 2.774 50 30 CFEAHN O=C(C[n+]1ccc2ccccc2c1)c1ccccc1[O-] ZINC000005905638 170153353 /nfs/dbraw/zinc/15/33/53/170153353.db2.gz DKINUIJEFSRENR-UHFFFAOYSA-O 0 3 264.304 2.716 50 30 CFEAHN CN(C)CCNC(=S)Nc1cccc(Cl)c1 ZINC000008829839 170357125 /nfs/dbraw/zinc/35/71/25/170357125.db2.gz OWAJMROHTFWTPH-UHFFFAOYSA-N 0 3 257.790 2.599 50 30 CFEAHN C[C@@H](NCc1cc(C#N)ccc1F)[C@H](C)n1cccn1 ZINC000069813491 175855141 /nfs/dbraw/zinc/85/51/41/175855141.db2.gz NWMVVIRDQKKNLB-NEPJUHHUSA-N 0 3 272.327 2.633 50 30 CFEAHN C=CC[C@H]1CC=C(Br)[C@H](CC(C)=O)N1 ZINC000040457254 275749066 /nfs/dbraw/zinc/74/90/66/275749066.db2.gz FKELFNAVZPIGPY-ONGXEEELSA-N 0 3 258.159 2.551 50 30 CFEAHN C=C(C)COc1ccc(C(=O)N(CC)CCN(C)C)cc1 ZINC000055309283 518613079 /nfs/dbraw/zinc/61/30/79/518613079.db2.gz IBDOAKTWAIBNMT-UHFFFAOYSA-N 0 3 290.407 2.665 50 30 CFEAHN C=CCn1cc(CNCCSC(C)(C)C)c(C)n1 ZINC000055118866 519280118 /nfs/dbraw/zinc/28/01/18/519280118.db2.gz FPHJMXIOLOTBDZ-UHFFFAOYSA-N 0 3 267.442 2.999 50 30 CFEAHN N#CCCCN1CCCN(Cc2ccc(F)cc2)CC1 ZINC000055504447 526445636 /nfs/dbraw/zinc/44/56/36/526445636.db2.gz MOVZWHYOACXREN-UHFFFAOYSA-N 0 3 275.371 2.637 50 30 CFEAHN C=CCN(C)[C@H](CO)c1cccc(Br)c1 ZINC000096487667 527577624 /nfs/dbraw/zinc/57/76/24/527577624.db2.gz KKNKQDPQRFKJQR-GFCCVEGCSA-N 0 3 270.170 2.600 50 30 CFEAHN C#Cc1cccc(NC(=O)N[C@@H](CC)CN2CCCC2)c1 ZINC000075107855 347056149 /nfs/dbraw/zinc/05/61/49/347056149.db2.gz BTYJNYPINLLUKM-HNNXBMFYSA-N 0 3 285.391 2.664 50 30 CFEAHN CC[C@@]1(CO)CCCN(Cc2ccc(C#N)cc2)C1 ZINC000091745618 180245377 /nfs/dbraw/zinc/24/53/77/180245377.db2.gz QZAFAGUFWSVRPW-MRXNPFEDSA-N 0 3 258.365 2.543 50 30 CFEAHN C=CC[C@]1(CO)CCCN(Cc2ccc(OC)cc2)C1 ZINC000092021137 180307870 /nfs/dbraw/zinc/30/78/70/180307870.db2.gz RQDHTFXSGGZUSO-KRWDZBQOSA-N 0 3 275.392 2.846 50 30 CFEAHN C=CCc1ccccc1OC[C@H](O)CN1CCC(C)CC1 ZINC000000207425 371557456 /nfs/dbraw/zinc/55/74/56/371557456.db2.gz VVKIABHDJLQWEI-QGZVFWFLSA-N 0 3 289.419 2.887 50 30 CFEAHN CC1C/C(=C\C=C\N(C)C)C(=O)/C(=C/C=C/N(C)C)C1 ZINC000016133975 372099721 /nfs/dbraw/zinc/09/97/21/372099721.db2.gz HZTNVWFOZYJJLD-QHWIZYIMSA-N 0 3 274.408 2.989 50 30 CFEAHN Cc1nc(C#N)c(NC[C@H](c2ccccc2)N(C)C)o1 ZINC000027990724 372354970 /nfs/dbraw/zinc/35/49/70/372354970.db2.gz VEMDBAUXLIWRQS-CQSZACIVSA-N 0 3 270.336 2.570 50 30 CFEAHN CC(C)CC(=O)NC[C@H]1CCN(Cc2cccc(C#N)c2)C1 ZINC000067817841 374004255 /nfs/dbraw/zinc/00/42/55/374004255.db2.gz NLXVEKIPJBGQGK-QGZVFWFLSA-N 0 3 299.418 2.542 50 30 CFEAHN Cc1cnn([C@@H](C)[C@@H](C)NCc2ccc(C#N)cc2F)c1 ZINC000069597523 374078269 /nfs/dbraw/zinc/07/82/69/374078269.db2.gz ZSOSZFJZTFBKHG-OLZOCXBDSA-N 0 3 286.354 2.942 50 30 CFEAHN Cc1cc([C@H]2CCCN(Cc3cccc(C#N)c3)C2)n[nH]1 ZINC000089599058 374928264 /nfs/dbraw/zinc/92/82/64/374928264.db2.gz ZANCZXDJKLAARO-INIZCTEOSA-N 0 3 280.375 2.969 50 30 CFEAHN Cc1cc([C@H]2CCCN(Cc3cccc(C#N)c3)C2)[nH]n1 ZINC000089599058 374928270 /nfs/dbraw/zinc/92/82/70/374928270.db2.gz ZANCZXDJKLAARO-INIZCTEOSA-N 0 3 280.375 2.969 50 30 CFEAHN CS[C@H]1CCC[C@H]1N(C)Cc1ccc(C#N)o1 ZINC000093869557 375325419 /nfs/dbraw/zinc/32/54/19/375325419.db2.gz JZUDRBBKHZWUQT-OLZOCXBDSA-N 0 3 250.367 2.867 50 30 CFEAHN CCN(CC)CC#C[C@H](C)OC(=O)c1ccncc1Cl ZINC000095429431 375445772 /nfs/dbraw/zinc/44/57/72/375445772.db2.gz YEXHDFCTGWPXDW-LBPRGKRZSA-N 0 3 294.782 2.626 50 30 CFEAHN N#Cc1ccc(CN2CC[C@@H](CNc3ccccn3)C2)cc1 ZINC000097200505 375536552 /nfs/dbraw/zinc/53/65/52/375536552.db2.gz GRNAZCYYQQQGPR-KRWDZBQOSA-N 0 3 292.386 2.887 50 30 CFEAHN N#Cc1ccccc1CN1CCCC2(CCOCC2)C1 ZINC000097547787 375568095 /nfs/dbraw/zinc/56/80/95/375568095.db2.gz ISNKQSSKIUYYDK-UHFFFAOYSA-N 0 3 270.376 2.951 50 30 CFEAHN CC(C)NC(=O)C(C#N)C(=O)CCc1cc(Cl)cs1 ZINC000102743781 375691344 /nfs/dbraw/zinc/69/13/44/375691344.db2.gz ISAHNIOTZAYOLY-NSHDSACASA-N 0 3 298.795 2.568 50 30 CFEAHN N#CC(C(=O)NC1CCCCC1)C(=O)[C@H]1CC=CCC1 ZINC000048541039 412907709 /nfs/dbraw/zinc/90/77/09/412907709.db2.gz MQVFEXANMGFTIA-JSGCOSHPSA-N 0 3 274.364 2.500 50 30 CFEAHN C=CCN1CCC(NC(=O)N(CC2CCC2)C(C)C)CC1 ZINC000193626569 382721562 /nfs/dbraw/zinc/72/15/62/382721562.db2.gz VXXHQTQIXHEQBK-UHFFFAOYSA-N 0 3 293.455 2.857 50 30 CFEAHN C[C@H](NCc1cccc(CO)c1)c1ccc(C#N)cc1 ZINC000224628449 382811768 /nfs/dbraw/zinc/81/17/68/382811768.db2.gz UCFCNRRDGUMVOR-ZDUSSCGKSA-N 0 3 266.344 2.901 50 30 CFEAHN C#CCCCOC(=O)c1ccc(CN2CCCC2)cc1 ZINC000225785109 382821502 /nfs/dbraw/zinc/82/15/02/382821502.db2.gz YFSOLNVKTTVHJL-UHFFFAOYSA-N 0 3 271.360 2.853 50 30 CFEAHN N#CC1(c2ccccc2)CCN(CCCn2cccn2)CC1 ZINC000244700905 382991952 /nfs/dbraw/zinc/99/19/52/382991952.db2.gz JWBGEKLAAYGPEX-UHFFFAOYSA-N 0 3 294.402 2.831 50 30 CFEAHN N#Cc1cncc(NC[C@@H](c2cccs2)N2CCCC2)n1 ZINC000521394843 383294420 /nfs/dbraw/zinc/29/44/20/383294420.db2.gz VATBKFGEVXHVSP-ZDUSSCGKSA-N 0 3 299.403 2.659 50 30 CFEAHN CO[C@H]1CCC12CCN(Cc1cccc(C#N)c1)CC2 ZINC000257182832 383490929 /nfs/dbraw/zinc/49/09/29/383490929.db2.gz QFRITFIETFSMPB-INIZCTEOSA-N 0 3 270.376 2.949 50 30 CFEAHN C=CCc1cc(C)ccc1OC[C@H](O)CN1CCCCC1 ZINC000000151985 393448178 /nfs/dbraw/zinc/44/81/78/393448178.db2.gz ZDJMHLKDUSXTAD-QGZVFWFLSA-N 0 3 289.419 2.949 50 30 CFEAHN COc1cccc(C(=O)C(C#N)C(=O)Nc2ccccc2)c1 ZINC000103504208 397595056 /nfs/dbraw/zinc/59/50/56/397595056.db2.gz RSEBXSRYYCWGAZ-OAHLLOKOSA-N 0 3 294.310 2.656 50 30 CFEAHN N#CC(C(=O)CCc1ccccc1)C(=O)Nc1ccccc1 ZINC000103504203 397595198 /nfs/dbraw/zinc/59/51/98/397595198.db2.gz GKBPXVKWTYBNMG-INIZCTEOSA-N 0 3 292.338 2.967 50 30 CFEAHN C#CC(C)(C)N1CC[C@@](O)(c2ccccc2)[C@@H](C)C1 ZINC000015188349 275378982 /nfs/dbraw/zinc/37/89/82/275378982.db2.gz VLPZXHXIPQDJKJ-YOEHRIQHSA-N 0 3 257.377 2.628 50 30 CFEAHN CCNCC(=O)Nc1nc2c(cc(F)c(F)c2F)s1 ZINC000025426391 276264261 /nfs/dbraw/zinc/26/42/61/276264261.db2.gz OBZMILRVBUABBG-UHFFFAOYSA-N 0 3 289.282 2.911 50 30 CFEAHN N#C[C@H]1CCC[C@H](NCCOc2ccc(Cl)cn2)C1 ZINC000185855806 327848138 /nfs/dbraw/zinc/84/81/38/327848138.db2.gz NJJUGSXZLKGLEY-AAEUAGOBSA-N 0 3 279.771 2.786 50 30 CFEAHN CC#CCCN1CCCC[C@H]1CNC(=O)OC(C)(C)C ZINC000095943134 185037281 /nfs/dbraw/zinc/03/72/81/185037281.db2.gz ZQMCTAOWCPWTJM-AWEZNQCLSA-N 0 3 280.412 2.779 50 30 CFEAHN N#CCCN(CCC1CCCC1)C[C@@H]1CCOC1 ZINC000078876493 347278147 /nfs/dbraw/zinc/27/81/47/347278147.db2.gz NUXNFCYCIXEEJM-HNNXBMFYSA-N 0 3 250.386 2.819 50 30 CFEAHN C/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)CCN(C)C ZINC000096026447 347700577 /nfs/dbraw/zinc/70/05/77/347700577.db2.gz KGGNONFDGUQYEY-ZHACJKMWSA-N 0 3 262.309 2.519 50 30 CFEAHN CC[C@]1(CO)CCCN(Cc2ccc(C#N)cc2)C1 ZINC000091745617 180244931 /nfs/dbraw/zinc/24/49/31/180244931.db2.gz QZAFAGUFWSVRPW-INIZCTEOSA-N 0 3 258.365 2.543 50 30 CFEAHN Cc1c(CN(C)C[C@@H]2Cc3ccccc3O2)cc(C#N)n1C ZINC000670440536 540995969 /nfs/dbraw/zinc/99/59/69/540995969.db2.gz VXZMZOYHWHZVFJ-KRWDZBQOSA-N 0 3 295.386 2.641 50 30 CFEAHN C=CCc1cc(Cl)ccc1OCCNCCOC ZINC000003000341 371768629 /nfs/dbraw/zinc/76/86/29/371768629.db2.gz GFEXEOHOIZJKCK-UHFFFAOYSA-N 0 3 269.772 2.683 50 30 CFEAHN C=CCOc1ccc(CNCc2ccncc2)cc1 ZINC000004413601 371855227 /nfs/dbraw/zinc/85/52/27/371855227.db2.gz IZUUKXPARZMZRK-UHFFFAOYSA-N 0 3 254.333 2.936 50 30 CFEAHN C=CC[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@H](C)N(C)C ZINC000043199068 372981298 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