smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1ccc(CN2CCC(N=Nc3nc4ccccc4s3)CC2)cc1 ZINC000019770905 202019877 /nfs/dbraw/zinc/01/98/77/202019877.db2.gz WLUSPPLOONBMBY-UHFFFAOYSA-N 0 3 336.464 4.360 50 30 EIEAHN C=C(C)COc1c(CNCc2cccc3[nH]ccc32)cccc1OC ZINC000055568634 518610890 /nfs/dbraw/zinc/61/08/90/518610890.db2.gz QTUWJTLEHHYNSV-UHFFFAOYSA-N 0 3 336.435 4.421 50 30 EIEAHN N#CC(c1ccc([N+](=O)[O-])cc1)c1ncc(C(F)(F)F)cc1Cl ZINC000000168584 563250341 /nfs/dbraw/zinc/25/03/41/563250341.db2.gz QKHYZVNJBQELIN-NSHDSACASA-N 0 3 341.676 4.317 50 30 EIEAHN Cc1cc(C)nc(NC(=N)N(C2CCCCC2)C2CCCCC2)n1 ZINC000004229243 563498018 /nfs/dbraw/zinc/49/80/18/563498018.db2.gz GPXQOPICDAQLNC-UHFFFAOYSA-N 0 3 329.492 4.007 50 30 EIEAHN CCc1sc(C(=O)C(C#N)C(=O)Nc2ccccc2Cl)cc1C ZINC000103504481 564022584 /nfs/dbraw/zinc/02/25/84/564022584.db2.gz OVUIZVQTODAVLN-LLVKDONJSA-N 0 3 346.839 4.234 50 30 EIEAHN O[C@@](CC#CCN1CCCCCC1)(c1ccccc1)C1CCCC1 ZINC000001827540 564074750 /nfs/dbraw/zinc/07/47/50/564074750.db2.gz JMKGTANZMBGADG-QFIPXVFZSA-N 0 3 325.496 4.334 50 30 EIEAHN CCOc1ccc(C=CC(=O)C(C#N)c2nc3ccccc3o2)cc1 ZINC000066516717 564162698 /nfs/dbraw/zinc/16/26/98/564162698.db2.gz OLZVIHAMNGEJIJ-YHVDPYDOSA-N 0 3 332.359 4.116 50 30 EIEAHN CC(C)Oc1ccccc1CC(=O)C(C#N)c1nc2ccccc2o1 ZINC000069922394 564172866 /nfs/dbraw/zinc/17/28/66/564172866.db2.gz CWTRJLKLDHABIE-HNNXBMFYSA-N 0 3 334.375 4.034 50 30 EIEAHN Cc1ccc(-c2nc(C#N)c(NC[C@@H](c3ccccc3)N(C)C)o2)cc1 ZINC000027990706 202163294 /nfs/dbraw/zinc/16/32/94/202163294.db2.gz OLLQLCDRNHMWCR-IBGZPJMESA-N 0 3 346.434 4.237 50 30 EIEAHN N#Cc1cccc(CNC[C@@H](c2cccc(Cl)c2)N2CCCC2)c1 ZINC000030911005 202200551 /nfs/dbraw/zinc/20/05/51/202200551.db2.gz ZINPBXPJMQWQJA-FQEVSTJZSA-N 0 3 339.870 4.138 50 30 EIEAHN CN(C)Cc1ccc([C@@H]2CCCCN2Cc2ccccc2C#N)cc1 ZINC000072126376 203164951 /nfs/dbraw/zinc/16/49/51/203164951.db2.gz ABHCQGBEUIEUJC-QFIPXVFZSA-N 0 3 333.479 4.347 50 30 EIEAHN COc1ccccc1OCC#CCN1CCC(Cc2ccccc2)CC1 ZINC000002863122 258046957 /nfs/dbraw/zinc/04/69/57/258046957.db2.gz KSILQTDVBIRJQY-UHFFFAOYSA-N 0 3 349.474 4.032 50 30 EIEAHN C[C@H](CNc1oc(-c2cccc3ccccc32)nc1C#N)N1CCCC1 ZINC000170623780 258071544 /nfs/dbraw/zinc/07/15/44/258071544.db2.gz YWYHAXWTDARJFV-OAHLLOKOSA-N 0 3 346.434 4.263 50 30 EIEAHN N#CC(C(=O)Nc1ccccc1)c1nc2cc(Cl)ccc2s1 ZINC000119408310 563926428 /nfs/dbraw/zinc/92/64/28/563926428.db2.gz GCNPAVRPUZZIEI-GFCCVEGCSA-N 0 3 327.796 4.196 50 30 EIEAHN CCN(CC)[C@H](CNc1ccc(C#N)cc1[N+](=O)[O-])c1ccsc1 ZINC000029620855 202189299 /nfs/dbraw/zinc/18/92/99/202189299.db2.gz QYOSLESOFKNIKF-QGZVFWFLSA-N 0 3 344.440 4.023 50 30 EIEAHN O=C(CCN(Cc1cccs1)C[C@H]1CCCO1)Nc1ccccc1 ZINC000022199648 527588143 /nfs/dbraw/zinc/58/81/43/527588143.db2.gz VCNDLBSCBWPJDG-QGZVFWFLSA-N 0 3 344.480 4.407 50 30 EIEAHN N#CC(C(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)c1ccsc1 ZINC000130462413 564093399 /nfs/dbraw/zinc/09/33/99/564093399.db2.gz IOKCPDJETRBWPB-GFCCVEGCSA-N 0 3 339.203 4.016 50 30 EIEAHN N#Cc1ccc(OCCN2CC=C(c3c[nH]c4ccccc43)CC2)cc1 ZINC000089866580 564114433 /nfs/dbraw/zinc/11/44/33/564114433.db2.gz JGPKNUQEVJPZSV-UHFFFAOYSA-N 0 3 343.430 4.208 50 30 EIEAHN C=CCn1c(SCCN2CCCCC2)nnc1-c1cccc(C)c1 ZINC000008343501 564164655 /nfs/dbraw/zinc/16/46/55/564164655.db2.gz VAEDPVXMBUAULL-UHFFFAOYSA-N 0 3 342.512 4.018 50 30 EIEAHN Cc1cc(C)n([C@@H]2CCN(Cc3ccc(-c4ccccc4C#N)o3)C2)n1 ZINC000072147440 203171474 /nfs/dbraw/zinc/17/14/74/203171474.db2.gz TWIIDOHPLYTUOX-GOSISDBHSA-N 0 3 346.434 4.079 50 30 EIEAHN C=CC[C@]1(CO)CCCN(Cc2ccc(-c3ccc(OC)cc3)o2)C1 ZINC000091973914 218096819 /nfs/dbraw/zinc/09/68/19/218096819.db2.gz PIDNWHBJLWMLPJ-NRFANRHFSA-N 0 3 341.451 4.106 50 30 EIEAHN C=CCn1c(SCCN2CCCCC2)nnc1C1CCCCC1 ZINC000008038340 258018143 /nfs/dbraw/zinc/01/81/43/258018143.db2.gz IZPLREUXTITXPB-UHFFFAOYSA-N 0 3 334.533 4.090 50 30 EIEAHN C[C@H](NCc1ccc(N(C)CCC#N)cc1)c1ccc(F)c(F)c1 ZINC000025361171 525444634 /nfs/dbraw/zinc/44/46/34/525444634.db2.gz IUJBPITYMYVGGA-AWEZNQCLSA-N 0 3 329.394 4.165 50 30 EIEAHN N#CC(C(=O)c1ccc(Cl)cc1Cl)c1nc2ccccc2[nH]1 ZINC000000086645 563220801 /nfs/dbraw/zinc/22/08/01/563220801.db2.gz FPFJTOZAZJMXNZ-LLVKDONJSA-N 0 3 330.174 4.360 50 30 EIEAHN COc1ccccc1[C@@H]1C[C@@H]1C(=O)C(C#N)c1nc2ccccc2s1 ZINC000248249134 563995629 /nfs/dbraw/zinc/99/56/29/563995629.db2.gz OFGDDQKGRBRAEO-KKUMJFAQSA-N 0 3 348.427 4.285 50 30 EIEAHN Fc1ccc(CCN2CCC(=NOCc3ccccc3)CC2)cc1 ZINC000084541164 564068633 /nfs/dbraw/zinc/06/86/33/564068633.db2.gz MLYSVQHVHPYYTD-UHFFFAOYSA-N 0 3 326.415 4.037 50 30 EIEAHN C=CCc1cccc(C(C)C)c1NC(=O)N1CC[C@H]2CC[C@@H](C1)N2C ZINC000191446329 564085921 /nfs/dbraw/zinc/08/59/21/564085921.db2.gz OWDONOFHPBQQCK-MSOLQXFVSA-N 0 3 341.499 4.239 50 30 EIEAHN Cc1ccc(-c2csc(C(C#N)C(=O)Nc3ccccc3)n2)cc1 ZINC000089641111 564112837 /nfs/dbraw/zinc/11/28/37/564112837.db2.gz QFEZGRXHDYIHIH-INIZCTEOSA-N 0 3 333.416 4.364 50 30 EIEAHN Cc1ccc(-c2nc(C#N)c(NC[C@H](c3ccccc3)N(C)C)o2)cc1 ZINC000027990712 202162883 /nfs/dbraw/zinc/16/28/83/202162883.db2.gz OLLQLCDRNHMWCR-LJQANCHMSA-N 0 3 346.434 4.237 50 30 EIEAHN C=CCC[C@H](O)CN(Cc1ccccc1)Cc1ccc(OC)cc1 ZINC000036102184 518726748 /nfs/dbraw/zinc/72/67/48/518726748.db2.gz CDZTWZFZFVVJKZ-FQEVSTJZSA-N 0 3 325.452 4.025 50 30 EIEAHN N#CC(c1ccc([N+](=O)[O-])cc1)c1ncc(C(F)(F)F)cc1Cl ZINC000000168581 563249959 /nfs/dbraw/zinc/24/99/59/563249959.db2.gz QKHYZVNJBQELIN-LLVKDONJSA-N 0 3 341.676 4.317 50 30 EIEAHN C=CCc1cc(CN(C)Cc2ccc(SC)cc2)c(O)c(OC)c1 ZINC000033034007 563932103 /nfs/dbraw/zinc/93/21/03/563932103.db2.gz AGWKPWWEPGKNAA-UHFFFAOYSA-N 0 3 343.492 4.483 50 30 EIEAHN CC#CCCCCN1C[C@@H](O)C[C@H]1c1cccc(C(F)(F)F)c1 ZINC000253370797 564130352 /nfs/dbraw/zinc/13/03/52/564130352.db2.gz WJEXMQGJVLJMDU-IRXDYDNUSA-N 0 3 325.374 4.007 50 30 EIEAHN N#Cc1cccc(CN2CC[C@@H](c3ccc4ccccc4c3)[C@H](O)C2)c1 ZINC000067894131 564134953 /nfs/dbraw/zinc/13/49/53/564134953.db2.gz ROERUOXDRMLSAK-XZOQPEGZSA-N 0 3 342.442 4.062 50 30 EIEAHN C=CCc1cccc(C(C)C)c1NC(=O)N1CC[C@@H]2CCN(C)C[C@@H]21 ZINC000276359304 564137217 /nfs/dbraw/zinc/13/72/17/564137217.db2.gz AEAQFEJOWLZYSA-LPHOPBHVSA-N 0 3 341.499 4.096 50 30 EIEAHN CCCCCc1sc(NN=Cc2ccc(C(C)C)cc2)nc1O ZINC000003079902 564155018 /nfs/dbraw/zinc/15/50/18/564155018.db2.gz IXAOFSQUORFHHG-QUYZQLMHSA-N 0 3 331.485 4.312 50 30 EIEAHN CCSC1=NC(c2ccc(C)cc2)C2=C(N1)c1ccccc1C2=O ZINC000001406960 201506433 /nfs/dbraw/zinc/50/64/33/201506433.db2.gz IYYIYOJUKRZBBK-QGZVFWFLSA-N 0 3 334.444 4.356 50 30 EIEAHN CS[C@H](C)C(=O)C(C#N)c1nc2cc(C(F)(F)F)ccc2s1 ZINC000069702504 203038331 /nfs/dbraw/zinc/03/83/31/203038331.db2.gz AKGAQUMYGIDFRE-VXNVDRBHSA-N 0 3 344.383 4.243 50 30 EIEAHN C=CCNCc1ccc(OCc2c(F)cccc2Cl)c(OC)c1 ZINC000002181880 258017329 /nfs/dbraw/zinc/01/73/29/258017329.db2.gz NWCOLPUNESTWQP-UHFFFAOYSA-N 0 3 335.806 4.342 50 30 EIEAHN C[C@@H](CNc1oc(-c2cccc3ccccc32)nc1C#N)N1CCCC1 ZINC000170623779 258071641 /nfs/dbraw/zinc/07/16/41/258071641.db2.gz YWYHAXWTDARJFV-HNNXBMFYSA-N 0 3 346.434 4.263 50 30 EIEAHN C#CCOc1c(Cl)cc(CN[C@H](C)c2cccs2)cc1OC ZINC000022778675 518318143 /nfs/dbraw/zinc/31/81/43/518318143.db2.gz STYAMFZGECTTFA-GFCCVEGCSA-N 0 3 335.856 4.273 50 30 EIEAHN C[C@@H](NCc1cccc(OCc2cccc(C#N)c2)c1)c1cccnc1 ZINC000040119900 525535227 /nfs/dbraw/zinc/53/52/27/525535227.db2.gz JSOBUXGOIXMXKQ-QGZVFWFLSA-N 0 3 343.430 4.383 50 30 EIEAHN N#CC(C(=O)CCCOc1ccc(Cl)cc1Cl)c1ccccn1 ZINC000006831146 526504999 /nfs/dbraw/zinc/50/49/99/526504999.db2.gz ZNOCTDHEOKMFFL-ZDUSSCGKSA-N 0 3 349.217 4.424 50 30 EIEAHN CN(CCOc1ccccc1C#N)Cc1ccccc1C(F)(F)F ZINC000059931839 563742071 /nfs/dbraw/zinc/74/20/71/563742071.db2.gz SFMPIZYOJMMYFE-UHFFFAOYSA-N 0 3 334.341 4.088 50 30 EIEAHN CS[C@@H](C)C(=O)C(C#N)c1nc(-c2c(F)cccc2F)cs1 ZINC000071799774 563921867 /nfs/dbraw/zinc/92/18/67/563921867.db2.gz REGICQMLLRQRBO-IUCAKERBSA-N 0 3 338.404 4.016 50 30 EIEAHN N#CC(C(=O)Nc1ccccc1F)c1nc2cc(Cl)ccc2s1 ZINC000119408849 563926445 /nfs/dbraw/zinc/92/64/45/563926445.db2.gz AAUHIMAABFYGNH-SNVBAGLBSA-N 0 3 345.786 4.335 50 30 EIEAHN Cn1c2ccccc2nc1C(C#N)C(=O)CC12CC3CC(CC(C3)C1)C2 ZINC000004864030 563992141 /nfs/dbraw/zinc/99/21/41/563992141.db2.gz TXCZADVKOYESIE-ATFGOMPUSA-N 0 3 347.462 4.356 50 30 EIEAHN Fc1ccc(C(ON=C2CN3CCC2CC3)c2ccc(F)cc2)cc1 ZINC000252600987 564121175 /nfs/dbraw/zinc/12/11/75/564121175.db2.gz DWSFDXBXQWAKMY-UHFFFAOYSA-N 0 3 342.389 4.152 50 30 EIEAHN C[C@H]1SCCN(CCCC2(C#N)CCOCC2)[C@H]1c1ccccc1 ZINC000282086356 564146013 /nfs/dbraw/zinc/14/60/13/564146013.db2.gz UWKOSPQMEPJQNK-IEBWSBKVSA-N 0 3 344.524 4.266 50 30 EIEAHN CCOc1ccc(C=CC(=O)C(C#N)c2nc3ccccc3o2)cc1 ZINC000066516715 564162690 /nfs/dbraw/zinc/16/26/90/564162690.db2.gz OLZVIHAMNGEJIJ-ONOODXEBSA-N 0 3 332.359 4.116 50 30 EIEAHN N#Cc1cccc(CNC[C@H](c2cccc(Cl)c2)N2CCCC2)c1 ZINC000030911003 202199854 /nfs/dbraw/zinc/19/98/54/202199854.db2.gz ZINPBXPJMQWQJA-HXUWFJFHSA-N 0 3 339.870 4.138 50 30 EIEAHN Cc1cc(C)n([C@H]2CCN(Cc3ccc(-c4ccccc4C#N)o3)C2)n1 ZINC000072147441 203171357 /nfs/dbraw/zinc/17/13/57/203171357.db2.gz TWIIDOHPLYTUOX-SFHVURJKSA-N 0 3 346.434 4.079 50 30 EIEAHN CCSc1ccc([C@@H](C)NCc2cnc3ccc(C#N)cn23)cc1 ZINC000408516356 563992842 /nfs/dbraw/zinc/99/28/42/563992842.db2.gz MVYBTMNMOZLBJQ-CQSZACIVSA-N 0 3 336.464 4.169 50 30 EIEAHN COc1ccccc1[C@@H]1C[C@H]1C(=O)C(C#N)c1nc2ccccc2s1 ZINC000248249136 563995612 /nfs/dbraw/zinc/99/56/12/563995612.db2.gz OFGDDQKGRBRAEO-ZNMIVQPWSA-N 0 3 348.427 4.285 50 30 EIEAHN CCOC(=O)[C@H]1CCCN(Cc2ccc(-c3ccccc3C#N)cc2)C1 ZINC000014855719 564025025 /nfs/dbraw/zinc/02/50/25/564025025.db2.gz ZNLFBRMABXXWFC-FQEVSTJZSA-N 0 3 348.446 4.000 50 30 EIEAHN C=CCN(CC=C)CC[C@]1(c2ccccc2)Cc2ccccc2C(=O)O1 ZINC000044123123 564061774 /nfs/dbraw/zinc/06/17/74/564061774.db2.gz GNEUDIXXJFAMDD-HSZRJFAPSA-N 0 3 347.458 4.359 50 30 EIEAHN N#CC(C(=O)c1cncc(-c2ccccc2)c1)c1nc2ccccc2[nH]1 ZINC000124419257 564138071 /nfs/dbraw/zinc/13/80/71/564138071.db2.gz GBUNPHYTWOELKF-QGZVFWFLSA-N 0 3 338.370 4.115 50 30 EIEAHN Cc1ccc([C@H]2C[C@H](C)CCN2CCCC2(C#N)CCOCC2)o1 ZINC000282105144 564146100 /nfs/dbraw/zinc/14/61/00/564146100.db2.gz WLJWOMPKZJWTHG-SJLPKXTDSA-N 0 3 330.472 4.462 50 30 EIEAHN Cc1ccccc1NC(=S)N(CCN(C)C)[C@H](C)c1ccco1 ZINC000008683069 564166332 /nfs/dbraw/zinc/16/63/32/564166332.db2.gz RGDGFSNCXLJGBT-OAHLLOKOSA-N 0 3 331.485 4.130 50 30 EIEAHN COc1ccc(CCCC(=O)C(C#N)c2nc3ccccc3o2)cc1 ZINC000069776096 564172116 /nfs/dbraw/zinc/17/21/16/564172116.db2.gz YXWJZYVZDPWASA-INIZCTEOSA-N 0 3 334.375 4.036 50 30 EIEAHN Cc1ccc(C(=O)C(C#N)c2nc3ccccc3n2C(F)F)cc1F ZINC000041557878 564174079 /nfs/dbraw/zinc/17/40/79/564174079.db2.gz XBJFGALKPRPLQF-GFCCVEGCSA-N 0 3 343.308 4.369 50 30 EIEAHN CN(C)Cc1ccc([C@H]2CCCCN2Cc2ccccc2C#N)cc1 ZINC000072126377 203165058 /nfs/dbraw/zinc/16/50/58/203165058.db2.gz ABHCQGBEUIEUJC-JOCHJYFZSA-N 0 3 333.479 4.347 50 30 EIEAHN Cc1ccccc1-c1nc(C#N)c(NC[C@@H](c2ccccc2)N(C)C)o1 ZINC000072238478 203184201 /nfs/dbraw/zinc/18/42/01/203184201.db2.gz GIXJOUZTVRWPEN-IBGZPJMESA-N 0 3 346.434 4.237 50 30 EIEAHN C=CCOc1c(Cl)cc(CNCc2ccc(OC)cc2)cc1OC ZINC000004869363 519003237 /nfs/dbraw/zinc/00/32/37/519003237.db2.gz PJWDMEHMBXYMGP-UHFFFAOYSA-N 0 3 347.842 4.212 50 30 EIEAHN Cc1cc(CN[C@@H](C)c2ccc(NC(=O)C3CC3)cc2)ccc1C#N ZINC000408514754 563992940 /nfs/dbraw/zinc/99/29/40/563992940.db2.gz CZUDLJBJSQDUAW-HNNXBMFYSA-N 0 3 333.435 4.066 50 30 EIEAHN CC1(C)Oc2ccccc2[C@H]2O[C@@](C)(C#CCN3CCCC3)CC[C@@H]21 ZINC000000526361 564021226 /nfs/dbraw/zinc/02/12/26/564021226.db2.gz JBOGVOUBSNYXLL-DWLFOUALSA-N 0 3 339.479 4.183 50 30 biogenic EIEAHN N#CC(C(=O)Nc1ccccc1F)c1nc(-c2ccccc2)cs1 ZINC000089851280 564114382 /nfs/dbraw/zinc/11/43/82/564114382.db2.gz CBGFMRYBXQEPKV-CYBMUJFWSA-N 0 3 337.379 4.195 50 30 EIEAHN CN1CCC(C(=O)N[C@H]2C[C@H](c3cccc(C(F)(F)F)c3)C2)CC1 ZINC000328588478 564136622 /nfs/dbraw/zinc/13/66/22/564136622.db2.gz PZCIKCNKKOWXHR-KOMQPUFPSA-N 0 3 340.389 4.250 50 30 EIEAHN C[C@H]1SCCN(CCCC2(C#N)CCOCC2)[C@@H]1c1ccccc1 ZINC000282086360 564146016 /nfs/dbraw/zinc/14/60/16/564146016.db2.gz UWKOSPQMEPJQNK-MJGOQNOKSA-N 0 3 344.524 4.266 50 30 EIEAHN Cc1ccc(NC(=S)NC2CCN(Cc3ccccc3)CC2)cc1 ZINC000008687597 564166368 /nfs/dbraw/zinc/16/63/68/564166368.db2.gz FQJSUNDICFQRTC-UHFFFAOYSA-N 0 3 339.508 4.357 50 30 EIEAHN CCN1CCN(c2ccc(/N=C/c3ccc(Cl)cc3)cc2)CC1 ZINC000004739519 563972921 /nfs/dbraw/zinc/97/29/21/563972921.db2.gz WIPICPANFZCRRY-RCCKNPSSSA-N 0 3 327.859 4.233 50 30 EIEAHN Cc1cc(CN[C@H](C)c2ccc(NC(=O)C3CC3)cc2)ccc1C#N ZINC000408514755 563992956 /nfs/dbraw/zinc/99/29/56/563992956.db2.gz CZUDLJBJSQDUAW-OAHLLOKOSA-N 0 3 333.435 4.066 50 30 EIEAHN O[C@](CC#CCN1CCCCC1)(c1ccccc1)C1CCCCC1 ZINC000002469656 564125233 /nfs/dbraw/zinc/12/52/33/564125233.db2.gz QZXZGJRMQFZVOV-JOCHJYFZSA-N 0 3 325.496 4.334 50 30 EIEAHN CCN(CC)[C@@H](CNc1ccc(C#N)cc1[N+](=O)[O-])c1ccsc1 ZINC000029620853 564153702 /nfs/dbraw/zinc/15/37/02/564153702.db2.gz QYOSLESOFKNIKF-KRWDZBQOSA-N 0 3 344.440 4.023 50 30 EIEAHN C=CCC[C@@H](O)CN(Cc1ccc(F)cc1)Cc1ccc(F)cc1 ZINC000036031202 213056077 /nfs/dbraw/zinc/05/60/77/213056077.db2.gz PWYQRPXPLVHZQT-HXUWFJFHSA-N 0 3 331.406 4.294 50 30 EIEAHN Cc1ccccc1NC(=S)NC1CCN(Cc2ccccc2)CC1 ZINC000008801741 211007757 /nfs/dbraw/zinc/00/77/57/211007757.db2.gz FFYHDKJFVFQFSM-UHFFFAOYSA-N 0 3 339.508 4.167 50 30 EIEAHN CCN(CCCCCCCCN(CC)C[C@H](C)C#N)C[C@H](C)C#N ZINC000106922691 564026775 /nfs/dbraw/zinc/02/67/75/564026775.db2.gz XDCNHHGFBNUKHA-WOJBJXKFSA-N 0 3 334.552 4.290 50 30 EIEAHN CCOC(=O)[C@@H]1CCCN(Cc2ccc(-c3ccccc3C#N)cc2)C1 ZINC000014855717 564025018 /nfs/dbraw/zinc/02/50/18/564025018.db2.gz ZNLFBRMABXXWFC-HXUWFJFHSA-N 0 3 348.446 4.000 50 30 EIEAHN CS[C@H](C)C(=O)C(C#N)c1nc2cc(C(F)(F)F)ccc2s1 ZINC000069702508 564171646 /nfs/dbraw/zinc/17/16/46/564171646.db2.gz AKGAQUMYGIDFRE-APPZFPTMSA-N 0 3 344.383 4.243 50 30 EIEAHN CC1S/C(=N\N=C\c2cccs2)N(c2ccc(Cl)cc2)C1=O ZINC000004590317 210228713 /nfs/dbraw/zinc/22/87/13/210228713.db2.gz ZWIFCVNQEQTRPJ-FILLTOLRSA-N 0 3 349.868 4.260 50 30 EIEAHN C=CCC[C@@H](O)CN(Cc1ccc(F)cc1)Cc1ccccc1C ZINC000036104694 518718851 /nfs/dbraw/zinc/71/88/51/518718851.db2.gz NYDKUICPIBDBAV-OAQYLSRUSA-N 0 3 327.443 4.463 50 30 EIEAHN C[C@H](Oc1cccc(Cl)c1Cl)C(=O)C(C#N)c1ccccn1 ZINC000049458300 525947938 /nfs/dbraw/zinc/94/79/38/525947938.db2.gz MZOULNMRDHBRFX-QWRGUYRKSA-N 0 3 335.190 4.032 50 30 EIEAHN CC1(C)SC(=S)N(c2ccccc2)C1=[N+]([O-])Cc1ccccc1 ZINC000000268290 563989996 /nfs/dbraw/zinc/98/99/96/563989996.db2.gz IJGDQKQVVLMCTG-UEIJICEPSA-N 0 3 342.489 4.259 50 30 EIEAHN C=CCC[C@H](O)CN(Cc1ccc(OC)cc1)Cc1cccc(C)c1 ZINC000036095333 564095933 /nfs/dbraw/zinc/09/59/33/564095933.db2.gz NDIBUZGWGFCPSJ-NRFANRHFSA-N 0 3 339.479 4.333 50 30 EIEAHN CCCCCc1sc(NN=Cc2ccc(C(C)C)cc2)nc1O ZINC000003079904 564155038 /nfs/dbraw/zinc/15/50/38/564155038.db2.gz IXAOFSQUORFHHG-PUMYGXPMSA-N 0 3 331.485 4.312 50 30 EIEAHN N#CC(C(=O)CC12CC3CC(CC(C3)C1)C2)c1nc2ccccc2[nH]1 ZINC000004864033 210304449 /nfs/dbraw/zinc/30/44/49/210304449.db2.gz GNVPQHLNFBNRRG-HIHZZFLASA-N 0 3 333.435 4.346 50 30 EIEAHN C=CCC[C@@H](O)CN(Cc1ccccc1)Cc1ccc(OC)cc1 ZINC000036102182 518719535 /nfs/dbraw/zinc/71/95/35/518719535.db2.gz CDZTWZFZFVVJKZ-HXUWFJFHSA-N 0 3 325.452 4.025 50 30 EIEAHN COc1ccc([C@@H]2C[C@H]2C(=O)C(C#N)c2nc3ccccc3s2)cc1 ZINC000106643839 564026580 /nfs/dbraw/zinc/02/65/80/564026580.db2.gz XJLSZBAHMIFTGM-XHSDSOJGSA-N 0 3 348.427 4.285 50 30 EIEAHN COc1ccc([C@@H]2C[C@@H]2C(=O)C(C#N)c2nc3ccccc3s2)cc1 ZINC000106643835 564026582 /nfs/dbraw/zinc/02/65/82/564026582.db2.gz XJLSZBAHMIFTGM-JYJNAYRXSA-N 0 3 348.427 4.285 50 30 EIEAHN O[C@](CC#CCN1CCCCCC1)(c1ccccc1)C1CCCC1 ZINC000001827541 564074752 /nfs/dbraw/zinc/07/47/52/564074752.db2.gz JMKGTANZMBGADG-JOCHJYFZSA-N 0 3 325.496 4.334 50 30 EIEAHN N#CCCCN1CCC(OCc2ccc(Cl)c(Cl)c2)CC1 ZINC000089768336 564113655 /nfs/dbraw/zinc/11/36/55/564113655.db2.gz ASKSXCBFQWOWAG-UHFFFAOYSA-N 0 3 327.255 4.278 50 30 EIEAHN COc1ccc2occ(C(=O)c3ccc(N=C(C)N(C)C)cc3)c2c1 ZINC000252595283 564121121 /nfs/dbraw/zinc/12/11/21/564121121.db2.gz BYZWMYYLFILXPP-UHFFFAOYSA-N 0 3 336.391 4.284 50 30 EIEAHN C[C@@H](N[C@@H](C)c1ccc2ccccc2c1)C(=O)Nc1cccc(C#N)c1 ZINC000028351960 564150974 /nfs/dbraw/zinc/15/09/74/564150974.db2.gz JIGKXDUESWFGJY-JKSUJKDBSA-N 0 3 343.430 4.389 50 30 EIEAHN C[C@@H](N[C@@H](C)C(=O)Nc1cccc(C#N)c1)c1ccc2ccccc2c1 ZINC000028351976 564150993 /nfs/dbraw/zinc/15/09/93/564150993.db2.gz JIGKXDUESWFGJY-CVEARBPZSA-N 0 3 343.430 4.389 50 30 EIEAHN COc1ccc([C@@H]2C[C@H]2C(=O)C(C#N)c2nc3ccccc3s2)cc1 ZINC000069619052 564170910 /nfs/dbraw/zinc/17/09/10/564170910.db2.gz XJLSZBAHMIFTGM-ARFHVFGLSA-N 0 3 348.427 4.285 50 30 EIEAHN CS[C@H](C)C(=O)C(C#N)c1nc(-c2c(F)cccc2F)cs1 ZINC000071799775 564175488 /nfs/dbraw/zinc/17/54/88/564175488.db2.gz REGICQMLLRQRBO-BDAKNGLRSA-N 0 3 338.404 4.016 50 30 EIEAHN C[C@@H](Oc1cccc(Cl)c1Cl)C(=O)C(C#N)c1ccccn1 ZINC000049458302 214008856 /nfs/dbraw/zinc/00/88/56/214008856.db2.gz MZOULNMRDHBRFX-MNOVXSKESA-N 0 3 335.190 4.032 50 30 EIEAHN C=CC[C@@H]1CC=C[C@@H](C)N1Cc1c[nH]nc1-c1ccc(OC)c(F)c1 ZINC000019772740 212064815 /nfs/dbraw/zinc/06/48/15/212064815.db2.gz SGZDOWFVTSVKGL-RHSMWYFYSA-N 0 3 341.430 4.320 50 30 EIEAHN Cn1c2ccccc2nc1C(C#N)C(=O)CC12CC3CC(CC(C3)C1)C2 ZINC000004864031 210305211 /nfs/dbraw/zinc/30/52/11/210305211.db2.gz TXCZADVKOYESIE-GOWZHPGHSA-N 0 3 347.462 4.356 50 30 EIEAHN CCCCCCCC(=O)N1c2ccc(C)cc2[C@H]2CN(C)CC[C@H]21 ZINC000029748585 519963518 /nfs/dbraw/zinc/96/35/18/519963518.db2.gz CHHJWGCLCMHHJB-UYAOXDASSA-N 0 3 328.500 4.490 50 30 EIEAHN ClC1=C(/C=N/OCCN2CCCCCC2)CCc2ccccc21 ZINC000043761451 526924584 /nfs/dbraw/zinc/92/45/84/526924584.db2.gz MQJVGDJEZNLAHV-RCCKNPSSSA-N 0 3 332.875 4.461 50 30 EIEAHN CC#CCCCCN1C[C@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000097162428 563968460 /nfs/dbraw/zinc/96/84/60/563968460.db2.gz WJEXMQGJVLJMDU-IAGOWNOFSA-N 0 3 325.374 4.007 50 30 EIEAHN N#CC(C(=O)c1ccc(Cl)cc1Cl)c1nc2ccccc2[nH]1 ZINC000000086638 563220814 /nfs/dbraw/zinc/22/08/14/563220814.db2.gz FPFJTOZAZJMXNZ-NSHDSACASA-N 0 3 330.174 4.360 50 30 EIEAHN C[C@H]1c2cc3c(cc2C2(CCCC2)CN1CCCCC#N)OCCO3 ZINC000060332667 563930731 /nfs/dbraw/zinc/93/07/31/563930731.db2.gz GNWDBEPNQDGHPF-INIZCTEOSA-N 0 3 340.467 4.340 50 30 EIEAHN COc1ccc(CCCC(=O)C(C#N)c2nc3ccccc3o2)cc1 ZINC000061069111 563992574 /nfs/dbraw/zinc/99/25/74/563992574.db2.gz YXWJZYVZDPWASA-MRXNPFEDSA-N 0 3 334.375 4.036 50 30 EIEAHN CCN1CCN(c2ccc(N=Cc3c[nH]c4ccccc34)cc2)CC1 ZINC000252616990 564122145 /nfs/dbraw/zinc/12/21/45/564122145.db2.gz KKAAUNLYGANGDD-UHFFFAOYSA-N 0 3 332.451 4.060 50 30 EIEAHN CS[C@@H](C)C(=O)C(C#N)c1nc2cc(C(F)(F)F)ccc2s1 ZINC000069702502 564171619 /nfs/dbraw/zinc/17/16/19/564171619.db2.gz AKGAQUMYGIDFRE-IONNQARKSA-N 0 3 344.383 4.243 50 30 EIEAHN C=CCN(Cc1ccc(OCC)c(CO)c1)Cc1ccccc1C ZINC000055393499 214318749 /nfs/dbraw/zinc/31/87/49/214318749.db2.gz ZPLUFSOZWBYWCO-UHFFFAOYSA-N 0 3 325.452 4.074 50 30 EIEAHN Cc1ccccc1-c1nc(C#N)c(NC[C@H](c2ccccc2)N(C)C)o1 ZINC000072238479 216077344 /nfs/dbraw/zinc/07/73/44/216077344.db2.gz GIXJOUZTVRWPEN-LJQANCHMSA-N 0 3 346.434 4.237 50 30 EIEAHN C[C@@H]1SCCN(CCCC2(C#N)CCOCC2)[C@H]1c1ccccc1 ZINC000282086365 257938554 /nfs/dbraw/zinc/93/85/54/257938554.db2.gz UWKOSPQMEPJQNK-PKOBYXMFSA-N 0 3 344.524 4.266 50 30 EIEAHN Cc1cccc(OCCC(=O)C(C#N)c2nc3ccccc3s2)c1 ZINC000002624751 524730320 /nfs/dbraw/zinc/73/03/20/524730320.db2.gz RBVWOASMJWUJLC-OAHLLOKOSA-N 0 3 336.416 4.250 50 30 EIEAHN Cc1ccsc1CN(Cc1ccc(C#CCO)s1)C1CCCC1 ZINC000055344280 525840994 /nfs/dbraw/zinc/84/09/94/525840994.db2.gz BIROEZPJVBNTIY-UHFFFAOYSA-N 0 3 345.533 4.407 50 30 EIEAHN C[C@@H](Oc1cccc(Cl)c1Cl)C(=O)C(C#N)c1ccccn1 ZINC000049458306 525943738 /nfs/dbraw/zinc/94/37/38/525943738.db2.gz MZOULNMRDHBRFX-GHMZBOCLSA-N 0 3 335.190 4.032 50 30 EIEAHN COc1ccc(/C=C/C(=O)c2c(C)nc3ccccc3c2N)c(OC)c1 ZINC000018222836 563851263 /nfs/dbraw/zinc/85/12/63/563851263.db2.gz POUKDSXAFBKEIT-PKNBQFBNSA-N 0 3 348.402 4.039 50 30 EIEAHN CC1(C)Cc2c(C#N)c(NC(=O)c3cccs3)sc2C(C)(C)N1 ZINC000000572895 564023901 /nfs/dbraw/zinc/02/39/01/564023901.db2.gz QYELWOTYSGYDOU-UHFFFAOYSA-N 0 3 345.493 4.093 50 30 EIEAHN C[C@H]1CCC[C@H](C)N1CC#CC(O)(c1ccccc1)c1ccccc1 ZINC000096194472 564066536 /nfs/dbraw/zinc/06/65/36/564066536.db2.gz KPKZOZWJISONAI-PMACEKPBSA-N 0 3 333.475 4.189 50 30 EIEAHN CCOc1ccc(CC(=O)C(C#N)c2nc3ccccc3s2)cc1 ZINC000002641487 564151730 /nfs/dbraw/zinc/15/17/30/564151730.db2.gz KZACACDNSDIZKC-HNNXBMFYSA-N 0 3 336.416 4.114 50 30 EIEAHN C[C@@H](N[C@H](C)c1ccc2ccccc2c1)C(=O)Nc1sccc1C#N ZINC000057347545 564153623 /nfs/dbraw/zinc/15/36/23/564153623.db2.gz GIJKVSKWOBCCHS-ZIAGYGMSSA-N 0 3 349.459 4.451 50 30 EIEAHN OC1(CC#CCN2CCCCCC2)c2ccccc2-c2ccccc21 ZINC000002269866 209836057 /nfs/dbraw/zinc/83/60/57/209836057.db2.gz AZWAFVIPSIWYBP-UHFFFAOYSA-N 0 3 331.459 4.172 50 30 EIEAHN C=C(C)COc1cccc(CNCc2ccc3c(c2)OCCCO3)c1 ZINC000055369342 518619088 /nfs/dbraw/zinc/61/90/88/518619088.db2.gz VUNNLPPYVUXESK-UHFFFAOYSA-N 0 3 339.435 4.093 50 30 EIEAHN CC1(C)Cc2c(C#N)c(NC(=O)c3ccccc3)sc2C(C)(C)N1 ZINC000000180761 563987848 /nfs/dbraw/zinc/98/78/48/563987848.db2.gz BOLPMQJAARAPCM-UHFFFAOYSA-N 0 3 339.464 4.031 50 30 EIEAHN C=CCN(C)Cc1ccc(C(=O)Nc2ccc3ncccc3c2)cc1 ZINC000065455204 564066792 /nfs/dbraw/zinc/06/67/92/564066792.db2.gz ZGFUYJMDLIXNBD-UHFFFAOYSA-N 0 3 331.419 4.105 50 30 EIEAHN Cc1ccc([C@H](CNc2oc(-c3ccccc3)nc2C#N)N(C)C)cc1 ZINC000028251196 564150872 /nfs/dbraw/zinc/15/08/72/564150872.db2.gz JTNPQRSLBFIIHI-IBGZPJMESA-N 0 3 346.434 4.237 50 30 EIEAHN Cc1ccccc1NC(=S)N(CCN(C)C)[C@@H](C)c1ccco1 ZINC000008683068 564166278 /nfs/dbraw/zinc/16/62/78/564166278.db2.gz RGDGFSNCXLJGBT-HNNXBMFYSA-N 0 3 331.485 4.130 50 30 EIEAHN CCN(CCCCCCCCN(CC)C[C@@H](C)C#N)C[C@@H](C)C#N ZINC000072309122 568415087 /nfs/dbraw/zinc/41/50/87/568415087.db2.gz XDCNHHGFBNUKHA-PMACEKPBSA-N 0 3 334.552 4.290 50 30 EIEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCc4ccccc4)[C@H]3C[C@@H]12 ZINC000027436594 568422279 /nfs/dbraw/zinc/42/22/79/568422279.db2.gz MJVYKYYKLLTUEQ-VRRLNDPFSA-N 0 3 339.479 4.090 50 30 biogenic EIEAHN C#CCOc1c(Cl)cc(CN[C@@H](C)c2cccs2)cc1OC ZINC000022778670 518317501 /nfs/dbraw/zinc/31/75/01/518317501.db2.gz STYAMFZGECTTFA-LBPRGKRZSA-N 0 3 335.856 4.273 50 30 EIEAHN C=CCC[C@@H](O)CN(Cc1ccccc1)Cc1ccccc1OC ZINC000036102787 518719450 /nfs/dbraw/zinc/71/94/50/518719450.db2.gz MBFGOEZBWLQPLQ-HXUWFJFHSA-N 0 3 325.452 4.025 50 30 EIEAHN C=CCC[C@H](O)CN(Cc1ccc(C)cc1)Cc1ccc(F)cc1 ZINC000036101984 518726639 /nfs/dbraw/zinc/72/66/39/518726639.db2.gz DYGGEQUFACWLNT-NRFANRHFSA-N 0 3 327.443 4.463 50 30 EIEAHN CCCCCCCC(=O)N1c2ccc(C)cc2[C@H]2CN(C)CC[C@@H]21 ZINC000029748587 519962808 /nfs/dbraw/zinc/96/28/08/519962808.db2.gz CHHJWGCLCMHHJB-QUCCMNQESA-N 0 3 328.500 4.490 50 30 EIEAHN C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1CCCCC#N)OCCO3 ZINC000060332666 563930824 /nfs/dbraw/zinc/93/08/24/563930824.db2.gz GNWDBEPNQDGHPF-MRXNPFEDSA-N 0 3 340.467 4.340 50 30 EIEAHN CCOc1ccc(C=CC(=O)C(C#N)c2nc3ccccc3o2)cc1 ZINC000066516716 564162682 /nfs/dbraw/zinc/16/26/82/564162682.db2.gz OLZVIHAMNGEJIJ-CKDIWJPDSA-N 0 3 332.359 4.116 50 30 EIEAHN CCN(CC)CC#C[C@]1(C)CC[C@@H]2[C@@H](O1)c1ccccc1OC2(C)C ZINC000004028341 210103587 /nfs/dbraw/zinc/10/35/87/210103587.db2.gz DOIWRONTGHFXHW-KAGYGMCKSA-N 0 3 341.495 4.429 50 30 biogenic EIEAHN CS[C@@H](C)C(=O)C(C#N)c1nc2cc(C(F)(F)F)ccc2s1 ZINC000069702505 215541680 /nfs/dbraw/zinc/54/16/80/215541680.db2.gz AKGAQUMYGIDFRE-CBAPKCEASA-N 0 3 344.383 4.243 50 30 EIEAHN CC1(C)Cc2c(C#N)c(/N=C/N3CCCCCC3)sc2C(C)(C)N1 ZINC000005033772 210370364 /nfs/dbraw/zinc/37/03/64/210370364.db2.gz RDTAVHSWBUZPEO-FYJGNVAPSA-N 0 3 344.528 4.315 50 30 EIEAHN CC1(C)SC(=S)N(c2ccccc2)C1=[N+]([O-])Cc1cccs1 ZINC000004785490 210279361 /nfs/dbraw/zinc/27/93/61/210279361.db2.gz OJNUUXQUARQEIT-RQNDZEIBSA-N 0 3 348.518 4.320 50 30 EIEAHN C=CCC[C@H](CN(C)Cc1cccnc1)Oc1ccnc2ccccc21 ZINC000067562473 563903531 /nfs/dbraw/zinc/90/35/31/563903531.db2.gz IACTWDIGALJAKK-LJQANCHMSA-N 0 3 347.462 4.475 50 30 EIEAHN CN1CCC[C@H](CNC(=O)c2ncoc2C2CC2)[C@@H]1c1cccs1 ZINC000328822558 563971527 /nfs/dbraw/zinc/97/15/27/563971527.db2.gz GGLFSJBXCYKAJX-CZUORRHYSA-N 0 3 345.468 4.001 50 30 EIEAHN CC1(C)SC(=S)N(c2ccccc2)C1=[N+]([O-])Cc1cccs1 ZINC000002260887 564125345 /nfs/dbraw/zinc/12/53/45/564125345.db2.gz OJNUUXQUARQEIT-FMNVXAMXSA-N 0 3 348.518 4.320 50 30 EIEAHN C[C@@H]1SCCN(CCCC2(C#N)CCOCC2)[C@@H]1c1ccccc1 ZINC000282086352 564146023 /nfs/dbraw/zinc/14/60/23/564146023.db2.gz UWKOSPQMEPJQNK-HKUYNNGSSA-N 0 3 344.524 4.266 50 30 EIEAHN N#CC(C(=O)c1ccc(Cl)c(F)c1)c1ccc(C(F)(F)F)cn1 ZINC000161900483 564150685 /nfs/dbraw/zinc/15/06/85/564150685.db2.gz WPAFSMBQSHMEOG-JTQLQIEISA-N 0 3 342.679 4.383 50 30 EIEAHN CC[C@H](C)N(Cc1ccc(C#CC(C)(C)O)cc1)Cc1cccnc1 ZINC000055370658 214313663 /nfs/dbraw/zinc/31/36/63/214313663.db2.gz RPWLVFFFMOUDKP-SFHVURJKSA-N 0 3 336.479 4.005 50 30 EIEAHN CC1(C)CC(=O)C2=C(C1)NC(=S)C(C#N)[C@H]2c1ccc(Cl)cc1 ZINC000100363640 219097726 /nfs/dbraw/zinc/09/77/26/219097726.db2.gz PZTQPAIVZBBREJ-IUODEOHRSA-N 0 3 344.867 4.137 50 30 EIEAHN CCCCCCCC(=O)N1c2ccc(C)cc2[C@@H]2CN(C)CC[C@@H]21 ZINC000001753154 564087238 /nfs/dbraw/zinc/08/72/38/564087238.db2.gz CHHJWGCLCMHHJB-ICSRJNTNSA-N 0 3 328.500 4.490 50 30 biogenic EIEAHN C=CCc1cccc(C(C)C)c1NC(=O)N1CC[C@H]2CCN(C)C[C@H]21 ZINC000276359308 564137160 /nfs/dbraw/zinc/13/71/60/564137160.db2.gz AEAQFEJOWLZYSA-VQIMIIECSA-N 0 3 341.499 4.096 50 30 EIEAHN Cc1ccc(C(=O)C(C#N)c2nc3ccccc3n2C(F)F)cc1F ZINC000041557880 564174070 /nfs/dbraw/zinc/17/40/70/564174070.db2.gz XBJFGALKPRPLQF-LBPRGKRZSA-N 0 3 343.308 4.369 50 30 EIEAHN CCc1sc(C(=O)C(C#N)C(=O)Nc2ccccc2Cl)cc1C ZINC000103504484 219309073 /nfs/dbraw/zinc/30/90/73/219309073.db2.gz OVUIZVQTODAVLN-NSHDSACASA-N 0 3 346.839 4.234 50 30 EIEAHN C=CC[C@@]1(CO)CCCN(Cc2ccc(-c3ccc(OC)cc3)o2)C1 ZINC000091973913 218097365 /nfs/dbraw/zinc/09/73/65/218097365.db2.gz PIDNWHBJLWMLPJ-OAQYLSRUSA-N 0 3 341.451 4.106 50 30 EIEAHN CC(C)[C@H](NCC(=O)NCCC#N)c1ccc(C2CCCCC2)cc1 ZINC000022011514 519820610 /nfs/dbraw/zinc/82/06/10/519820610.db2.gz WKPVKDLCYJJORS-NRFANRHFSA-N 0 3 341.499 4.051 50 30 EIEAHN O=C(ON=C1C[C@H]2CCC[C@@H](C1)N2Cc1ccccc1)c1ccccc1 ZINC000004363443 526433432 /nfs/dbraw/zinc/43/34/32/526433432.db2.gz WCOADNSFDMGVHH-OYRHEFFESA-N 0 3 348.446 4.417 50 30 EIEAHN N#CC(C(=O)CCOCc1ccccc1)c1ccc2ccccc2n1 ZINC000058171974 563938970 /nfs/dbraw/zinc/93/89/70/563938970.db2.gz OSWSTDJIKPERSV-GOSISDBHSA-N 0 3 330.387 4.018 50 30 EIEAHN C=CCNCc1c(NC(=O)c2ccccc2)sc2c1CCCC2 ZINC000003149593 563962171 /nfs/dbraw/zinc/96/21/71/563962171.db2.gz FUWIKGGIAMHGKE-UHFFFAOYSA-N 0 3 326.465 4.155 50 30 EIEAHN CC#CCCCCN1C[C@@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000097162429 563968463 /nfs/dbraw/zinc/96/84/63/563968463.db2.gz WJEXMQGJVLJMDU-DLBZAZTESA-N 0 3 325.374 4.007 50 30 EIEAHN C[C@H](N[C@@H](C)c1ccc2ccccc2c1)C(=O)Nc1cccc(C#N)c1 ZINC000028351964 564151004 /nfs/dbraw/zinc/15/10/04/564151004.db2.gz JIGKXDUESWFGJY-HOTGVXAUSA-N 0 3 343.430 4.389 50 30 EIEAHN CS[C@H](C)C(=O)C(C#N)c1nc(-c2c(F)cccc2F)cs1 ZINC000071799773 564175498 /nfs/dbraw/zinc/17/54/98/564175498.db2.gz REGICQMLLRQRBO-RKDXNWHRSA-N 0 3 338.404 4.016 50 30 EIEAHN Clc1ccc(SCC/N=C2\SC[C@@H]3CCCCN23)cc1 ZINC000013148011 1031489901 /nfs/dbraw/zinc/48/99/01/1031489901.db2.gz YKXSPIBONZEGRT-PERWBAPNSA-N 0 3 326.918 4.389 50 30 EIEAHN CCN(CC)c1ccc(/C=[NH+]/CCc2c[nH]c3ccccc23)c([O-])c1 ZINC000100188010 219094378 /nfs/dbraw/zinc/09/43/78/219094378.db2.gz DUMVKWAQDGKOQB-HYARGMPZSA-N 0 3 335.451 4.381 50 30 EIEAHN CN(C)[C@@H](CNc1ccc(C#N)c(C(F)(F)F)c1)c1ccccc1 ZINC000078582877 217080350 /nfs/dbraw/zinc/08/03/50/217080350.db2.gz VCLNUGFJAUYNBG-KRWDZBQOSA-N 0 3 333.357 4.292 50 30 EIEAHN C=CCNC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 ZINC000002961639 258047067 /nfs/dbraw/zinc/04/70/67/258047067.db2.gz WIDPOHRLLYCPBJ-UHFFFAOYSA-N 0 3 348.490 4.057 50 30 EIEAHN C=CCC[C@H](O)CN(Cc1ccc(F)cc1)Cc1ccccc1C ZINC000036104697 518725697 /nfs/dbraw/zinc/72/56/97/518725697.db2.gz NYDKUICPIBDBAV-NRFANRHFSA-N 0 3 327.443 4.463 50 30 EIEAHN N#CC(C(=O)CCOCc1ccccc1)c1ccc2ccccc2n1 ZINC000058171972 563938958 /nfs/dbraw/zinc/93/89/58/563938958.db2.gz OSWSTDJIKPERSV-SFHVURJKSA-N 0 3 330.387 4.018 50 30 EIEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCc4ccccc4)[C@H]3C[C@H]12 ZINC000005529917 564005078 /nfs/dbraw/zinc/00/50/78/564005078.db2.gz MJVYKYYKLLTUEQ-CDVBAKLBSA-N 0 3 339.479 4.090 50 30 biogenic EIEAHN CCN(CC)CC#C[C@]1(C)CC[C@@H]2[C@H](O1)c1ccccc1OC2(C)C ZINC000252693524 564124967 /nfs/dbraw/zinc/12/49/67/564124967.db2.gz DOIWRONTGHFXHW-SYYKKAFVSA-N 0 3 341.495 4.429 50 30 EIEAHN CN(C)[C@@H](CNc1oc(-c2cccs2)nc1C#N)c1cccs1 ZINC000027793377 564134537 /nfs/dbraw/zinc/13/45/37/564134537.db2.gz NKEXLHZVMGFFPU-LBPRGKRZSA-N 0 3 344.465 4.051 50 30 EIEAHN C=CCc1cccc(C(C)C)c1NC(=O)N1CC[C@@H]2CCN(C)C[C@H]21 ZINC000276359306 564137184 /nfs/dbraw/zinc/13/71/84/564137184.db2.gz AEAQFEJOWLZYSA-QFBILLFUSA-N 0 3 341.499 4.096 50 30 EIEAHN C[C@@H](N[C@@H](C)c1ccc2ccccc2c1)C(=O)Nc1sccc1C#N ZINC000057347543 564153638 /nfs/dbraw/zinc/15/36/38/564153638.db2.gz GIJKVSKWOBCCHS-UONOGXRCSA-N 0 3 349.459 4.451 50 30 EIEAHN N#Cc1ccc(CNC2(c3ccc(Cl)cc3)CCOCC2)cc1 ZINC000078665149 217097795 /nfs/dbraw/zinc/09/77/95/217097795.db2.gz HSYHUTKDCWWJOS-UHFFFAOYSA-N 0 3 326.827 4.007 50 30 EIEAHN C=CCn1cc(CNC(C)(C)CNc2cccc(Cl)c2)c(C)n1 ZINC000055042501 258014856 /nfs/dbraw/zinc/01/48/56/258014856.db2.gz WSRWXSDSEHYLSR-UHFFFAOYSA-N 0 3 332.879 4.011 50 30 EIEAHN C=CCC[C@@H](O)CN(Cc1ccc(C)cc1)Cc1ccc(F)cc1 ZINC000036101982 518718151 /nfs/dbraw/zinc/71/81/51/518718151.db2.gz DYGGEQUFACWLNT-OAQYLSRUSA-N 0 3 327.443 4.463 50 30 EIEAHN CC#CCCCCN1C[C@H](O)C[C@H]1c1cccc(C(F)(F)F)c1 ZINC000253370798 564130379 /nfs/dbraw/zinc/13/03/79/564130379.db2.gz WJEXMQGJVLJMDU-SJORKVTESA-N 0 3 325.374 4.007 50 30 EIEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCc4ccccc4)[C@H]3C[C@@H]12 ZINC000005529911 564005098 /nfs/dbraw/zinc/00/50/98/564005098.db2.gz MJVYKYYKLLTUEQ-OUUKCGNVSA-N 0 3 339.479 4.090 50 30 biogenic EIEAHN C=CCN(Cc1ccccc1)[C@H]1CCCC[C@@]1(O)C#Cc1ccccc1 ZINC000536553484 564091412 /nfs/dbraw/zinc/09/14/12/564091412.db2.gz HMQTXYVRFVWHHV-BJKOFHAPSA-N 0 3 345.486 4.400 50 30 EIEAHN CC1(C)Oc2ccccc2[C@@H]2O[C@@](C)(C#CCN3CCCC3)CC[C@H]21 ZINC000012659566 564135443 /nfs/dbraw/zinc/13/54/43/564135443.db2.gz JBOGVOUBSNYXLL-CBQOVEMMSA-N 0 3 339.479 4.183 50 30 biogenic EIEAHN C[C@@H](N[C@@H](C)C(=O)Nc1sccc1C#N)c1ccc2ccccc2c1 ZINC000057347538 564153636 /nfs/dbraw/zinc/15/36/36/564153636.db2.gz GIJKVSKWOBCCHS-KGLIPLIRSA-N 0 3 349.459 4.451 50 30 EIEAHN N#CC(C(=O)CCc1cccc(OC2CCCC2)c1)c1ccccn1 ZINC000070032707 564173427 /nfs/dbraw/zinc/17/34/27/564173427.db2.gz XGHJYSUYIKMSGI-IBGZPJMESA-N 0 3 334.419 4.212 50 30 EIEAHN CC[C@@H](C)N(Cc1ccc(C#CC(C)(C)O)cc1)Cc1cccnc1 ZINC000055370655 214313792 /nfs/dbraw/zinc/31/37/92/214313792.db2.gz RPWLVFFFMOUDKP-GOSISDBHSA-N 0 3 336.479 4.005 50 30 EIEAHN C=C(C)[C@@H]1CC=C(CN2CCN(c3cccc(OC)c3)CC2)CC1 ZINC000004007653 210098422 /nfs/dbraw/zinc/09/84/22/210098422.db2.gz XOLJCLZBDJQLRN-LJQANCHMSA-N 0 3 326.484 4.120 50 30 EIEAHN Cc1ccc([C@H]2C[C@@H](C)CCN2CCCC2(C#N)CCOCC2)o1 ZINC000282105141 257937834 /nfs/dbraw/zinc/93/78/34/257937834.db2.gz WLJWOMPKZJWTHG-FUHWJXTLSA-N 0 3 330.472 4.462 50 30 EIEAHN N#Cc1nc(-c2cccc3ccccc32)oc1NCCN1CCCCC1 ZINC000000540330 564022452 /nfs/dbraw/zinc/02/24/52/564022452.db2.gz UDFMBOSEYOKVOA-UHFFFAOYSA-N 0 3 346.434 4.264 50 30 aggregator EIEAHN CC(C)(C#CC(O)(c1ccccc1)c1ccccc1)N1CCCCC1 ZINC000001234562 564074685 /nfs/dbraw/zinc/07/46/85/564074685.db2.gz QSCFTSNMHZWOCY-UHFFFAOYSA-N 0 3 333.475 4.190 50 30 EIEAHN C=CCC[C@@H](O)CN(Cc1ccccc1)Cc1cccc(OC)c1 ZINC000036098287 564095994 /nfs/dbraw/zinc/09/59/94/564095994.db2.gz GNIMTJWLVOVALP-HXUWFJFHSA-N 0 3 325.452 4.025 50 30 EIEAHN Cn1ccc2c1cccc2C([O-])=C(C#N)c1ccc(C(F)(F)F)cn1 ZINC000076020284 564114557 /nfs/dbraw/zinc/11/45/57/564114557.db2.gz PIVRHWGLUZMBTJ-AWEZNQCLSA-N 0 3 343.308 4.082 50 30 EIEAHN Cn1ccc2c1cccc2C(=O)C(C#N)c1ccc(C(F)(F)F)cn1 ZINC000076020284 564114558 /nfs/dbraw/zinc/11/45/58/564114558.db2.gz PIVRHWGLUZMBTJ-AWEZNQCLSA-N 0 3 343.308 4.082 50 30 EIEAHN C=CCc1cccc(C(C)C)c1NC(=O)N1CC[C@H]2CCN(C)C[C@@H]21 ZINC000276359300 564137169 /nfs/dbraw/zinc/13/71/69/564137169.db2.gz AEAQFEJOWLZYSA-APWZRJJASA-N 0 3 341.499 4.096 50 30 EIEAHN COc1ccccc1[C@@H]1C[C@H]1C(=O)C(C#N)c1nc2ccccc2s1 ZINC000069566038 564170525 /nfs/dbraw/zinc/17/05/25/564170525.db2.gz OFGDDQKGRBRAEO-RRFJBIMHSA-N 0 3 348.427 4.285 50 30 EIEAHN C=CCC[C@@H](CN(C)Cc1cccnc1)Oc1ccnc2ccccc21 ZINC000067562475 563903479 /nfs/dbraw/zinc/90/34/79/563903479.db2.gz IACTWDIGALJAKK-IBGZPJMESA-N 0 3 347.462 4.475 50 30 EIEAHN CCCCCCCC(=O)N1c2ccc(C)cc2[C@@H]2CN(C)CC[C@H]21 ZINC000097956492 563966534 /nfs/dbraw/zinc/96/65/34/563966534.db2.gz CHHJWGCLCMHHJB-AZUAARDMSA-N 0 3 328.500 4.490 50 30 EIEAHN CN1CCC[C@H](CNC(=O)c2ncoc2C2CC2)[C@H]1c1cccs1 ZINC000328822550 563971515 /nfs/dbraw/zinc/97/15/15/563971515.db2.gz GGLFSJBXCYKAJX-CJNGLKHVSA-N 0 3 345.468 4.001 50 30 EIEAHN C=CCN(CC=C)CC[C@@]1(c2ccccc2)Cc2ccccc2C(=O)O1 ZINC000044123128 564061768 /nfs/dbraw/zinc/06/17/68/564061768.db2.gz GNEUDIXXJFAMDD-QHCPKHFHSA-N 0 3 347.458 4.359 50 30 EIEAHN C=C(C)[C@H]1CC=C(CN2CCN(c3cccc(OC)c3)CC2)CC1 ZINC000000216702 564074553 /nfs/dbraw/zinc/07/45/53/564074553.db2.gz XOLJCLZBDJQLRN-IBGZPJMESA-N 0 3 326.484 4.120 50 30 EIEAHN CC1(C)Oc2ccccc2[C@H]2O[C@@](C)(C#CCN3CCCC3)CC[C@H]21 ZINC000002110267 564118028 /nfs/dbraw/zinc/11/80/28/564118028.db2.gz JBOGVOUBSNYXLL-UZKOGDIHSA-N 0 3 339.479 4.183 50 30 biogenic EIEAHN CC1(C)Oc2ccccc2[C@@H]2O[C@@](C)(C#CCN3CCCC3)CC[C@@H]21 ZINC000012659569 564135460 /nfs/dbraw/zinc/13/54/60/564135460.db2.gz JBOGVOUBSNYXLL-VCOUNFBDSA-N 0 3 339.479 4.183 50 30 biogenic EIEAHN Cc1cccc(NC(=S)N(CCN(C)C)[C@H](C)c2ccco2)c1 ZINC000008683079 564166336 /nfs/dbraw/zinc/16/63/36/564166336.db2.gz QFJSJAQEKKGSTB-OAHLLOKOSA-N 0 3 331.485 4.130 50 30 EIEAHN N#CC(C(=O)Nc1ccccc1F)c1nc2cc(Cl)ccc2s1 ZINC000119408982 221313761 /nfs/dbraw/zinc/31/37/61/221313761.db2.gz AAUHIMAABFYGNH-JTQLQIEISA-N 0 3 345.786 4.335 50 30 EIEAHN C[C@@H](NCc1ccc(N(C)CCC#N)cc1)c1ccc(F)c(F)c1 ZINC000025361168 525525262 /nfs/dbraw/zinc/52/52/62/525525262.db2.gz IUJBPITYMYVGGA-CQSZACIVSA-N 0 3 329.394 4.165 50 30 EIEAHN CCN(CCCCCCCCN(CC)C[C@H](C)C#N)C[C@@H](C)C#N ZINC000106922690 564026754 /nfs/dbraw/zinc/02/67/54/564026754.db2.gz XDCNHHGFBNUKHA-BGYRXZFFSA-N 0 3 334.552 4.290 50 30 EIEAHN CCOc1ccc(N=C(CN2CCCCC2)N2CCCCC2)cc1 ZINC000252600704 564121137 /nfs/dbraw/zinc/12/11/37/564121137.db2.gz DSYHADJDMGBSMU-UHFFFAOYSA-N 0 3 329.488 4.087 50 30 EIEAHN N#CC(C(=O)c1cncc(-c2ccccc2)c1)c1nc2ccccc2[nH]1 ZINC000124419474 564138048 /nfs/dbraw/zinc/13/80/48/564138048.db2.gz GBUNPHYTWOELKF-KRWDZBQOSA-N 0 3 338.370 4.115 50 30 EIEAHN COc1ccc(CCC2CCN(Cc3ccc(C#N)cc3)CC2)cc1 ZINC000058458489 564159192 /nfs/dbraw/zinc/15/91/92/564159192.db2.gz NTIFEQSTAJGDLL-UHFFFAOYSA-N 0 3 334.463 4.412 50 30 EIEAHN CCOc1ccc(C=CC(=O)C(C#N)c2nc3ccccc3o2)cc1 ZINC000066516714 564162677 /nfs/dbraw/zinc/16/26/77/564162677.db2.gz OLZVIHAMNGEJIJ-HMWXGYMHSA-N 0 3 332.359 4.116 50 30 EIEAHN CC(C)Oc1ccccc1CC(=O)C(C#N)c1nc2ccccc2o1 ZINC000069922390 564172876 /nfs/dbraw/zinc/17/28/76/564172876.db2.gz CWTRJLKLDHABIE-OAHLLOKOSA-N 0 3 334.375 4.034 50 30 EIEAHN N#CC(C(=O)Nc1ccccc1)c1nc2cc(Cl)ccc2s1 ZINC000119408422 221314188 /nfs/dbraw/zinc/31/41/88/221314188.db2.gz GCNPAVRPUZZIEI-LBPRGKRZSA-N 0 3 327.796 4.196 50 30 EIEAHN Cc1ccsc1CN(Cc1ccc(C#CCO)s1)CC(C)C ZINC000055327943 525842512 /nfs/dbraw/zinc/84/25/12/525842512.db2.gz PJRZIDXSROUZFD-UHFFFAOYSA-N 0 3 333.522 4.120 50 30 EIEAHN N#CC(C(=O)CCCc1c[nH]c2ccccc12)c1nc2ccccc2[nH]1 ZINC000041497908 526490235 /nfs/dbraw/zinc/49/02/35/526490235.db2.gz OLPJQMBPKJBCQU-INIZCTEOSA-N 0 3 342.402 4.243 50 30 EIEAHN N#CC(C(=O)CCCOc1ccc(Cl)cc1Cl)c1ccccn1 ZINC000006831145 526490695 /nfs/dbraw/zinc/49/06/95/526490695.db2.gz ZNOCTDHEOKMFFL-CYBMUJFWSA-N 0 3 349.217 4.424 50 30 EIEAHN N#CC(C(=O)CCCc1c[nH]c2ccccc12)c1nc2ccccc2[nH]1 ZINC000041497905 526504532 /nfs/dbraw/zinc/50/45/32/526504532.db2.gz OLPJQMBPKJBCQU-MRXNPFEDSA-N 0 3 342.402 4.243 50 30 EIEAHN O[C@](C#CCCN1CCCCC1)(c1ccccc1)C1CCCCC1 ZINC000002267494 563428074 /nfs/dbraw/zinc/42/80/74/563428074.db2.gz OQCQBQWFQGFVDW-JOCHJYFZSA-N 0 3 325.496 4.334 50 30 EIEAHN Cc1ccc([C@@H]2C[C@@H](C)CCN2CCCC2(C#N)CCOCC2)o1 ZINC000282105147 564146110 /nfs/dbraw/zinc/14/61/10/564146110.db2.gz WLJWOMPKZJWTHG-WMZOPIPTSA-N 0 3 330.472 4.462 50 30 EIEAHN C[C@H](N[C@@H](C)c1ccc2ccccc2c1)C(=O)Nc1sccc1C#N ZINC000057347533 564153592 /nfs/dbraw/zinc/15/35/92/564153592.db2.gz GIJKVSKWOBCCHS-KBPBESRZSA-N 0 3 349.459 4.451 50 30 EIEAHN CC1(C)CC(=O)C2=C(C1)NC(=S)C(C#N)[C@@H]2c1ccc(Cl)cc1 ZINC000100363646 219097363 /nfs/dbraw/zinc/09/73/63/219097363.db2.gz PZTQPAIVZBBREJ-DOMZBBRYSA-N 0 3 344.867 4.137 50 30 EIEAHN C=CCC[C@H](O)CN(Cc1ccc(F)cc1)Cc1ccc(F)cc1 ZINC000036031200 213056081 /nfs/dbraw/zinc/05/60/81/213056081.db2.gz PWYQRPXPLVHZQT-FQEVSTJZSA-N 0 3 331.406 4.294 50 30 EIEAHN CN(C)[C@H](CNc1ccc(C#N)c(C(F)(F)F)c1)c1ccccc1 ZINC000078582879 217080652 /nfs/dbraw/zinc/08/06/52/217080652.db2.gz VCLNUGFJAUYNBG-QGZVFWFLSA-N 0 3 333.357 4.292 50 30 EIEAHN C=CCC[C@H](O)CN(Cc1ccccc1)Cc1ccccc1OC ZINC000036102790 518726048 /nfs/dbraw/zinc/72/60/48/518726048.db2.gz MBFGOEZBWLQPLQ-FQEVSTJZSA-N 0 3 325.452 4.025 50 30 EIEAHN Cc1ccc(CC(=O)C(C#N)C(=O)Nc2ccccc2Cl)cc1 ZINC000082076649 564056071 /nfs/dbraw/zinc/05/60/71/564056071.db2.gz XEAIXYICWIKIAM-AWEZNQCLSA-N 0 3 326.783 4.188 50 30 EIEAHN COc1ccccc1[C@@H]1C[C@@H]1C(=O)C(C#N)c1nc2ccccc2s1 ZINC000069566030 564170532 /nfs/dbraw/zinc/17/05/32/564170532.db2.gz OFGDDQKGRBRAEO-SOUVJXGZSA-N 0 3 348.427 4.285 50 30 EIEAHN COc1ccc([C@@H]2C[C@@H]2C(=O)C(C#N)c2nc3ccccc3s2)cc1 ZINC000069619045 564170915 /nfs/dbraw/zinc/17/09/15/564170915.db2.gz XJLSZBAHMIFTGM-HRCADAONSA-N 0 3 348.427 4.285 50 30 EIEAHN N#CC(C(=O)CCc1cccc(OC2CCCC2)c1)c1ccccn1 ZINC000070032706 564173445 /nfs/dbraw/zinc/17/34/45/564173445.db2.gz XGHJYSUYIKMSGI-LJQANCHMSA-N 0 3 334.419 4.212 50 30 EIEAHN CC1(C)CC(=O)C2=C(C1)NC(=S)C(C#N)[C@@H]2c1ccc(Cl)cc1 ZINC000100363633 219097828 /nfs/dbraw/zinc/09/78/28/219097828.db2.gz PZTQPAIVZBBREJ-WFASDCNBSA-N 0 3 344.867 4.137 50 30 EIEAHN Cc1ncsc1CCN(C)Cc1ccc(-c2ccccc2C#N)o1 ZINC000072429957 216221725 /nfs/dbraw/zinc/22/17/25/216221725.db2.gz QVQUFUZXVUFOMT-UHFFFAOYSA-N 0 3 337.448 4.258 50 30 EIEAHN C[C@H](NCc1cccc(OCc2cccc(C#N)c2)c1)c1cccnc1 ZINC000040119899 525459335 /nfs/dbraw/zinc/45/93/35/525459335.db2.gz JSOBUXGOIXMXKQ-KRWDZBQOSA-N 0 3 343.430 4.383 50 30 EIEAHN O=C(CCN(Cc1cccs1)C[C@@H]1CCCO1)Nc1ccccc1 ZINC000022199643 527588002 /nfs/dbraw/zinc/58/80/02/527588002.db2.gz VCNDLBSCBWPJDG-KRWDZBQOSA-N 0 3 344.480 4.407 50 30 EIEAHN Cc1ccc(CC(=O)C(C#N)C(=O)Nc2ccccc2Cl)cc1 ZINC000058285383 563941785 /nfs/dbraw/zinc/94/17/85/563941785.db2.gz XEAIXYICWIKIAM-CQSZACIVSA-N 0 3 326.783 4.188 50 30 EIEAHN CCSc1ccc([C@H](C)NCc2cnc3ccc(C#N)cn23)cc1 ZINC000408516355 563992861 /nfs/dbraw/zinc/99/28/61/563992861.db2.gz MVYBTMNMOZLBJQ-AWEZNQCLSA-N 0 3 336.464 4.169 50 30 EIEAHN O[C@@](CC#CCN1CCCCC1)(c1ccccc1)C1CCCCC1 ZINC000002469654 564002162 /nfs/dbraw/zinc/00/21/62/564002162.db2.gz QZXZGJRMQFZVOV-QFIPXVFZSA-N 0 3 325.496 4.334 50 30 EIEAHN OC(CC#CCN1CCCCCC1)(c1ccccc1)c1ccccc1 ZINC000001805926 564074766 /nfs/dbraw/zinc/07/47/66/564074766.db2.gz DLVGBMGTPOSLOU-UHFFFAOYSA-N 0 3 333.475 4.192 50 30 EIEAHN O[C@@](C#CCCN1CCCCC1)(c1ccccc1)C1CCCCC1 ZINC000002267493 564074817 /nfs/dbraw/zinc/07/48/17/564074817.db2.gz OQCQBQWFQGFVDW-QFIPXVFZSA-N 0 3 325.496 4.334 50 30 EIEAHN Cc1ccc(-c2csc(C(C#N)C(=O)Nc3ccccc3)n2)cc1 ZINC000089641113 564112827 /nfs/dbraw/zinc/11/28/27/564112827.db2.gz QFEZGRXHDYIHIH-MRXNPFEDSA-N 0 3 333.416 4.364 50 30 EIEAHN CCc1nc(C#N)c(NC[C@@H](c2ccc(C(C)(C)C)cc2)N(C)C)o1 ZINC000096346212 564146839 /nfs/dbraw/zinc/14/68/39/564146839.db2.gz STFHYYGNCMAJCM-KRWDZBQOSA-N 0 3 340.471 4.121 50 30 EIEAHN CCOc1ccc(CC(=O)C(C#N)c2nc3ccccc3s2)cc1 ZINC000002641486 564151736 /nfs/dbraw/zinc/15/17/36/564151736.db2.gz KZACACDNSDIZKC-OAHLLOKOSA-N 0 3 336.416 4.114 50 30 EIEAHN C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1Cc1cnc2nccn2c1 ZINC000055119816 214276887 /nfs/dbraw/zinc/27/68/87/214276887.db2.gz KDGNVGVOSZWGGP-UXHICEINSA-N 0 3 330.435 4.177 50 30 EIEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCc4ccccc4)[C@H]3C[C@H]12 ZINC000036367778 213091808 /nfs/dbraw/zinc/09/18/08/213091808.db2.gz MJVYKYYKLLTUEQ-AIYVTKCESA-N 0 3 339.479 4.090 50 30 biogenic EIEAHN Cc1cccc(OCCC(=O)C(C#N)c2nc3ccccc3s2)c1 ZINC000002624752 524729319 /nfs/dbraw/zinc/72/93/19/524729319.db2.gz RBVWOASMJWUJLC-HNNXBMFYSA-N 0 3 336.416 4.250 50 30 EIEAHN Cc1cc(C)c(C#N)c(Oc2ccc(CN3CCCC3)cc2F)n1 ZINC000071278738 563932654 /nfs/dbraw/zinc/93/26/54/563932654.db2.gz AOTJDSARFFAQJC-UHFFFAOYSA-N 0 3 325.387 4.097 50 30 EIEAHN C[C@@H]1CCC[C@@H](C)N1CC#CC(O)(c1ccccc1)c1ccccc1 ZINC000096194473 564066532 /nfs/dbraw/zinc/06/65/32/564066532.db2.gz KPKZOZWJISONAI-WOJBJXKFSA-N 0 3 333.475 4.189 50 30 EIEAHN CC1S/C(=N\N=C\c2cccs2)N(c2ccc(Cl)cc2)C1=O ZINC000004590320 210228536 /nfs/dbraw/zinc/22/85/36/210228536.db2.gz ZWIFCVNQEQTRPJ-SAVVODKTSA-N 0 3 349.868 4.260 50 30 EIEAHN CCN(CC)CC#C[C@]1(C)CC[C@H]2[C@H](O1)c1ccccc1OC2(C)C ZINC000100744990 219105480 /nfs/dbraw/zinc/10/54/80/219105480.db2.gz DOIWRONTGHFXHW-CZTZKLFOSA-N 0 3 341.495 4.429 50 30 biogenic EIEAHN C#CCOc1ccc2ccccc2c1CN1CCc2ccccc2C1 ZINC000004038174 210106481 /nfs/dbraw/zinc/10/64/81/210106481.db2.gz ZCASRYNPNNALDH-UHFFFAOYSA-N 0 3 327.427 4.410 50 30 EIEAHN CC(C)c1ccc(CN(C)CCC(=O)Nc2ccccc2C#N)cc1 ZINC000040025003 213252368 /nfs/dbraw/zinc/25/23/68/213252368.db2.gz GABCJVVTYVOPIT-UHFFFAOYSA-N 0 3 335.451 4.142 50 30 EIEAHN N#CC(C(=O)CC12CC3CC(CC(C3)C1)C2)c1nc2ccccc2[nH]1 ZINC000004864032 210305394 /nfs/dbraw/zinc/30/53/94/210305394.db2.gz GNVPQHLNFBNRRG-IIFATDLDSA-N 0 3 333.435 4.346 50 30 EIEAHN C=C(C)COc1ccccc1CNCc1ccccc1-n1ccnc1C ZINC000055568691 518623588 /nfs/dbraw/zinc/62/35/88/518623588.db2.gz MGZMEXKNMBLJRZ-UHFFFAOYSA-N 0 3 347.462 4.425 50 30 EIEAHN CC(C)[C@@H](NCC(=O)NCCC#N)c1ccc(C2CCCCC2)cc1 ZINC000022011510 519798814 /nfs/dbraw/zinc/79/88/14/519798814.db2.gz WKPVKDLCYJJORS-OAQYLSRUSA-N 0 3 341.499 4.051 50 30 EIEAHN CC1(C)SC(=S)N(c2ccccc2)C1=[N+]([O-])Cc1ccccc1 ZINC000000268293 563990007 /nfs/dbraw/zinc/99/00/07/563990007.db2.gz IJGDQKQVVLMCTG-YZYPPFLQSA-N 0 3 342.489 4.259 50 30 EIEAHN N#CC(C(=O)Nc1ccccc1F)c1nc(-c2ccccc2)cs1 ZINC000089851279 564114399 /nfs/dbraw/zinc/11/43/99/564114399.db2.gz CBGFMRYBXQEPKV-ZDUSSCGKSA-N 0 3 337.379 4.195 50 30 EIEAHN CN(C)[C@H](CNc1oc(-c2cccs2)nc1C#N)c1cccs1 ZINC000027793380 564134543 /nfs/dbraw/zinc/13/45/43/564134543.db2.gz NKEXLHZVMGFFPU-GFCCVEGCSA-N 0 3 344.465 4.051 50 30 EIEAHN Cc1ccc([C@@H](CNc2oc(-c3ccccc3)nc2C#N)N(C)C)cc1 ZINC000028251204 564150901 /nfs/dbraw/zinc/15/09/01/564150901.db2.gz JTNPQRSLBFIIHI-LJQANCHMSA-N 0 3 346.434 4.237 50 30 EIEAHN C[C@@H](N[C@H](C)c1ccc2ccccc2c1)C(=O)Nc1cccc(C#N)c1 ZINC000028351970 564150995 /nfs/dbraw/zinc/15/09/95/564150995.db2.gz JIGKXDUESWFGJY-HZPDHXFCSA-N 0 3 343.430 4.389 50 30 EIEAHN COc1ccc(C(=O)/C=C/c2cn(CN(C)C)c3ccccc23)cc1 ZINC000020518915 523541874 /nfs/dbraw/zinc/54/18/74/523541874.db2.gz UEENOWDIZZQGNP-JLHYYAGUSA-N 0 3 334.419 4.065 50 30 EIEAHN C[C@H](Oc1cccc(Cl)c1Cl)C(=O)C(C#N)c1ccccn1 ZINC000049458304 525947808 /nfs/dbraw/zinc/94/78/08/525947808.db2.gz MZOULNMRDHBRFX-WDEREUQCSA-N 0 3 335.190 4.032 50 30 EIEAHN CCSC1=NC(c2ccc(C)cc2)C2=C(N1)c1ccccc1C2=O ZINC000001406959 563388154 /nfs/dbraw/zinc/38/81/54/563388154.db2.gz IYYIYOJUKRZBBK-KRWDZBQOSA-N 0 3 334.444 4.356 50 30 EIEAHN COc1ccc2occ(C(=O)c3ccc(/N=C(\C)N(C)C)cc3)c2c1 ZINC000013154492 563691714 /nfs/dbraw/zinc/69/17/14/563691714.db2.gz BYZWMYYLFILXPP-FYJGNVAPSA-N 0 3 336.391 4.284 50 30 EIEAHN C=CCC[C@@H](O)CN(Cc1ccc(OC)cc1)Cc1cccc(C)c1 ZINC000036095332 564095930 /nfs/dbraw/zinc/09/59/30/564095930.db2.gz NDIBUZGWGFCPSJ-OAQYLSRUSA-N 0 3 339.479 4.333 50 30 EIEAHN CC1(C)Cc2c(C#N)c(N=CN3CCCCCC3)sc2C(C)(C)N1 ZINC000013113849 564100494 /nfs/dbraw/zinc/10/04/94/564100494.db2.gz RDTAVHSWBUZPEO-UHFFFAOYSA-N 0 3 344.528 4.315 50 30 EIEAHN Cn1ccc2c1cccc2C([O-])=C(C#N)c1ccc(C(F)(F)F)cn1 ZINC000076020286 564114532 /nfs/dbraw/zinc/11/45/32/564114532.db2.gz PIVRHWGLUZMBTJ-CQSZACIVSA-N 0 3 343.308 4.082 50 30 EIEAHN Cn1ccc2c1cccc2C(=O)C(C#N)c1ccc(C(F)(F)F)cn1 ZINC000076020286 564114533 /nfs/dbraw/zinc/11/45/33/564114533.db2.gz PIVRHWGLUZMBTJ-CQSZACIVSA-N 0 3 343.308 4.082 50 30 EIEAHN Cc1ccc([C@@H]2C[C@H](C)CCN2CCCC2(C#N)CCOCC2)o1 ZINC000282105138 564146105 /nfs/dbraw/zinc/14/61/05/564146105.db2.gz WLJWOMPKZJWTHG-AEFFLSMTSA-N 0 3 330.472 4.462 50 30 EIEAHN CCc1nc(C#N)c(NC[C@H](c2ccc(C(C)(C)C)cc2)N(C)C)o1 ZINC000096346214 564146865 /nfs/dbraw/zinc/14/68/65/564146865.db2.gz STFHYYGNCMAJCM-QGZVFWFLSA-N 0 3 340.471 4.121 50 30 EIEAHN N#CC(C(=O)c1ccc(Cl)c(F)c1)c1ccc(C(F)(F)F)cn1 ZINC000161900607 564150672 /nfs/dbraw/zinc/15/06/72/564150672.db2.gz WPAFSMBQSHMEOG-SNVBAGLBSA-N 0 3 342.679 4.383 50 30 EIEAHN CC1(C)CC(=O)C2=C(C1)NC(=S)C(C#N)[C@H]2c1ccc(Cl)cc1 ZINC000100363629 219097966 /nfs/dbraw/zinc/09/79/66/219097966.db2.gz PZTQPAIVZBBREJ-SWLSCSKDSA-N 0 3 344.867 4.137 50 30 EIEAHN Cc1cc(C(C#N)C(=O)c2cccc(Oc3ccccc3)c2)nc(C)n1 ZINC000041574243 525444133 /nfs/dbraw/zinc/44/41/33/525444133.db2.gz KIVCRUOOHJOXOS-LJQANCHMSA-N 0 3 343.386 4.376 50 30 EIEAHN Cc1cc(C(C#N)C(=O)c2cccc(Oc3ccccc3)c2)nc(C)n1 ZINC000041574244 525501650 /nfs/dbraw/zinc/50/16/50/525501650.db2.gz KIVCRUOOHJOXOS-IBGZPJMESA-N 0 3 343.386 4.376 50 30 EIEAHN C=Cn1cc[n+](CC(=O)c2cc(C(C)(C)C)c([O-])c(C(C)(C)C)c2)c1 ZINC000004551091 563768590 /nfs/dbraw/zinc/76/85/90/563768590.db2.gz KQKHALYBKNSXNT-UHFFFAOYSA-O 0 3 341.475 4.060 50 30 EIEAHN C[C@@H]1CCC[C@H](C)N1CC#CC(O)(c1ccccc1)c1ccccc1 ZINC000096194471 564066562 /nfs/dbraw/zinc/06/65/62/564066562.db2.gz KPKZOZWJISONAI-BGYRXZFFSA-N 0 3 333.475 4.189 50 30 EIEAHN C=CCC[C@H](O)CN(Cc1ccccc1)Cc1cccc(OC)c1 ZINC000036098289 564095991 /nfs/dbraw/zinc/09/59/91/564095991.db2.gz GNIMTJWLVOVALP-FQEVSTJZSA-N 0 3 325.452 4.025 50 30 EIEAHN Cc1ccc(NC(=S)N(CCN(C)C)[C@H](C)c2ccco2)cc1C ZINC000008683078 564166341 /nfs/dbraw/zinc/16/63/41/564166341.db2.gz OGUKWPRZLPGQLV-MRXNPFEDSA-N 0 3 345.512 4.439 50 30 EIEAHN CS[C@@H](C)C(=O)C(C#N)c1nc(-c2c(F)cccc2F)cs1 ZINC000071799772 564175514 /nfs/dbraw/zinc/17/55/14/564175514.db2.gz REGICQMLLRQRBO-DTWKUNHWSA-N 0 3 338.404 4.016 50 30 EIEAHN Clc1ccc(SCC/N=C2\SC[C@H]3CCCCN23)cc1 ZINC000013148012 1031490553 /nfs/dbraw/zinc/49/05/53/1031490553.db2.gz YKXSPIBONZEGRT-WKSPDDFDSA-N 0 3 326.918 4.389 50 30 EIEAHN N#CC(C(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)c1ccsc1 ZINC000130462592 564093379 /nfs/dbraw/zinc/09/33/79/564093379.db2.gz IOKCPDJETRBWPB-LBPRGKRZSA-N 0 3 339.203 4.016 50 30 EIEAHN N#CCSCCCN1CC=C(c2ccccc2C(F)(F)F)CC1 ZINC000095418694 564139822 /nfs/dbraw/zinc/13/98/22/564139822.db2.gz LCKDLINPDJKRFU-UHFFFAOYSA-N 0 3 340.414 4.441 50 30 EIEAHN