smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1cccc(CSc2ccc3ccccc3c2)c1 ZINC000005775918 170139481 /nfs/dbraw/zinc/13/94/81/170139481.db2.gz BICMHGYYDSWGBP-UHFFFAOYSA-N 0 0 275.376 5.004 20 30 CKEDRN C[C@H](Nc1ccc(C(C)(C)C)cc1)c1ccc(C#N)cc1 ZINC000019231334 327867830 /nfs/dbraw/zinc/86/78/30/327867830.db2.gz KDUVHIHDWNWGPF-AWEZNQCLSA-N 0 0 278.399 5.029 20 30 CKEDRN N#Cc1ccc(-c2csc(-c3cccc(Cl)c3)n2)cc1 ZINC000021474150 171304112 /nfs/dbraw/zinc/30/41/12/171304112.db2.gz VGJFYMQNQCEAEZ-UHFFFAOYSA-N 0 0 296.782 5.002 20 30 CKEDRN CC[C@H](Nc1ccc(C(C)(C)C#N)cc1)c1ccccc1 ZINC000036922310 330313933 /nfs/dbraw/zinc/31/39/33/330313933.db2.gz NEUSEOPGNOORHE-SFHVURJKSA-N 0 0 278.399 5.051 20 30 CKEDRN CC[C@@H](Nc1ccc(C(C)(C)C#N)cc1)c1ccccc1 ZINC000036922311 330314041 /nfs/dbraw/zinc/31/40/41/330314041.db2.gz NEUSEOPGNOORHE-GOSISDBHSA-N 0 0 278.399 5.051 20 30 CKEDRN CC(C)c1ccc([C@@H](C)Nc2ccc(CC#N)cc2)cc1 ZINC000037071397 333472159 /nfs/dbraw/zinc/47/21/59/333472159.db2.gz PLXDCFFCPZPQDF-OAHLLOKOSA-N 0 0 278.399 5.049 20 30 CKEDRN CC(C)c1ccc([C@H](C)Nc2ccc(CC#N)cc2)cc1 ZINC000037071398 333472267 /nfs/dbraw/zinc/47/22/67/333472267.db2.gz PLXDCFFCPZPQDF-HNNXBMFYSA-N 0 0 278.399 5.049 20 30 CKEDRN C[C@H](Nc1ccc(Cl)c(Cl)c1)c1cccc(C#N)c1 ZINC000037200488 173025572 /nfs/dbraw/zinc/02/55/72/173025572.db2.gz OPQGADWNTHVGSP-JTQLQIEISA-N 0 0 291.181 5.038 20 30 CKEDRN C[C@@H](Nc1ccc(Cl)c(Cl)c1)c1cccc(C#N)c1 ZINC000037200489 173025415 /nfs/dbraw/zinc/02/54/15/173025415.db2.gz OPQGADWNTHVGSP-SNVBAGLBSA-N 0 0 291.181 5.038 20 30 CKEDRN C[C@H](Nc1cccc(Cl)c1Cl)c1cccc(C#N)c1 ZINC000037243778 173059178 /nfs/dbraw/zinc/05/91/78/173059178.db2.gz CPROUOCIMPXYNS-JTQLQIEISA-N 0 0 291.181 5.038 20 30 CKEDRN C[C@@H](Nc1cccc(Cl)c1Cl)c1cccc(C#N)c1 ZINC000037243780 173058407 /nfs/dbraw/zinc/05/84/07/173058407.db2.gz CPROUOCIMPXYNS-SNVBAGLBSA-N 0 0 291.181 5.038 20 30 CKEDRN C[C@@H](Nc1ccc(C#N)c(Cl)c1)c1cc2ccccc2o1 ZINC000037393195 333532531 /nfs/dbraw/zinc/53/25/31/333532531.db2.gz SIRHWQFOTWSBQH-LLVKDONJSA-N 0 0 296.757 5.131 20 30 CKEDRN Cc1ccccc1CNc1ccccc1S[C@@H](C)CC#N ZINC000066861059 333629834 /nfs/dbraw/zinc/62/98/34/333629834.db2.gz PUWMQPOICODKGK-HNNXBMFYSA-N 0 0 296.439 5.001 20 30 CKEDRN Cc1ccccc1CNc1ccccc1S[C@H](C)CC#N ZINC000066861060 333629848 /nfs/dbraw/zinc/62/98/48/333629848.db2.gz PUWMQPOICODKGK-OAHLLOKOSA-N 0 0 296.439 5.001 20 30 CKEDRN Cc1cccc(CNc2ccccc2S[C@@H](C)CC#N)c1 ZINC000066861407 333629683 /nfs/dbraw/zinc/62/96/83/333629683.db2.gz CHMLMNCREGUUTN-HNNXBMFYSA-N 0 0 296.439 5.001 20 30 CKEDRN Cc1cccc(CNc2ccccc2S[C@H](C)CC#N)c1 ZINC000066861408 333629643 /nfs/dbraw/zinc/62/96/43/333629643.db2.gz CHMLMNCREGUUTN-OAHLLOKOSA-N 0 0 296.439 5.001 20 30 CKEDRN C[C@H](Nc1ccc(CC#N)cc1)c1ccc2ccccc2c1 ZINC000078991383 334145054 /nfs/dbraw/zinc/14/50/54/334145054.db2.gz AQSIEUKSONCGBK-HNNXBMFYSA-N 0 0 286.378 5.079 20 30 CKEDRN C[C@@H](Nc1ccc(CC#N)cc1)c1ccc2ccccc2c1 ZINC000078991387 334145066 /nfs/dbraw/zinc/14/50/66/334145066.db2.gz AQSIEUKSONCGBK-OAHLLOKOSA-N 0 0 286.378 5.079 20 30 CKEDRN CC(C)(C#N)CCSc1cc(Cl)ccc1Cl ZINC000087596229 260412296 /nfs/dbraw/zinc/41/22/96/260412296.db2.gz HUAHTOASVABJKQ-UHFFFAOYSA-N 0 0 274.216 5.025 20 30 CKEDRN CC(C)(C#N)CCCNc1ccccc1-c1ccccc1 ZINC000087596956 260191951 /nfs/dbraw/zinc/19/19/51/260191951.db2.gz NVNASTXBPLRYBK-UHFFFAOYSA-N 0 0 278.399 5.095 20 30 CKEDRN CC(C)(C#N)CCCNc1ccc(-c2ccccc2)cc1 ZINC000087598043 260191896 /nfs/dbraw/zinc/19/18/96/260191896.db2.gz TYPSUYVEWJGBRI-UHFFFAOYSA-N 0 0 278.399 5.095 20 30 CKEDRN CC(C)(C#N)CCCOc1ccccc1-c1ccccc1 ZINC000087608916 260192307 /nfs/dbraw/zinc/19/23/07/260192307.db2.gz AGNUXEONRWVAAF-UHFFFAOYSA-N 0 0 279.383 5.062 20 30 CKEDRN CC(C)(C#N)CCSc1ccc(Cl)c(Cl)c1 ZINC000088304071 327387675 /nfs/dbraw/zinc/38/76/75/327387675.db2.gz LKTXQYNKJCLWNH-UHFFFAOYSA-N 0 0 274.216 5.025 20 30 CKEDRN CCC[C@H]([NH2+][C@@H](CCC#N)c1ccccc1)c1ccccc1 ZINC000090664468 330394541 /nfs/dbraw/zinc/39/45/41/330394541.db2.gz SUTWCUQVKIZODB-PMACEKPBSA-N 0 0 292.426 5.162 20 30 CKEDRN CCC[C@@H]([NH2+][C@@H](CCC#N)c1ccccc1)c1ccccc1 ZINC000090664469 330394531 /nfs/dbraw/zinc/39/45/31/330394531.db2.gz SUTWCUQVKIZODB-UXHICEINSA-N 0 0 292.426 5.162 20 30 CKEDRN CCC[C@H]([NH2+][C@H](CCC#N)c1ccccc1)c1ccccc1 ZINC000090664470 330394526 /nfs/dbraw/zinc/39/45/26/330394526.db2.gz SUTWCUQVKIZODB-VQTJNVASSA-N 0 0 292.426 5.162 20 30 CKEDRN CCC[C@@H]([NH2+][C@H](CCC#N)c1ccccc1)c1ccccc1 ZINC000090664472 330394436 /nfs/dbraw/zinc/39/44/36/330394436.db2.gz SUTWCUQVKIZODB-WOJBJXKFSA-N 0 0 292.426 5.162 20 30 CKEDRN C[C@H](N[C@@H](CCC#N)c1ccccc1)c1ccccc1Cl ZINC000090665357 330394642 /nfs/dbraw/zinc/39/46/42/330394642.db2.gz IWVQFWSYONCQEU-KSSFIOAISA-N 0 0 298.817 5.036 20 30 CKEDRN C[C@@H](N[C@@H](CCC#N)c1ccccc1)c1ccccc1Cl ZINC000090665358 330394625 /nfs/dbraw/zinc/39/46/25/330394625.db2.gz IWVQFWSYONCQEU-KDOFPFPSSA-N 0 0 298.817 5.036 20 30 CKEDRN C[C@H](N[C@H](CCC#N)c1ccccc1)c1ccccc1Cl ZINC000090665359 330394570 /nfs/dbraw/zinc/39/45/70/330394570.db2.gz IWVQFWSYONCQEU-KBXCAEBGSA-N 0 0 298.817 5.036 20 30 CKEDRN C[C@@H](N[C@H](CCC#N)c1ccccc1)c1ccccc1Cl ZINC000090665360 330394634 /nfs/dbraw/zinc/39/46/34/330394634.db2.gz IWVQFWSYONCQEU-RDTXWAMCSA-N 0 0 298.817 5.036 20 30 CKEDRN C[C@H](C#N)CSc1ccccc1N[C@@H](C)c1ccccc1 ZINC000108408437 330353758 /nfs/dbraw/zinc/35/37/58/330353758.db2.gz SRJVKTDOCBAXQT-CABCVRRESA-N 0 0 296.439 5.111 20 30 CKEDRN C[C@@H](C#N)CSc1ccccc1N[C@@H](C)c1ccccc1 ZINC000108408439 330353829 /nfs/dbraw/zinc/35/38/29/330353829.db2.gz SRJVKTDOCBAXQT-GJZGRUSLSA-N 0 0 296.439 5.111 20 30 CKEDRN C[C@H](C#N)CSc1ccccc1N[C@H](C)c1ccccc1 ZINC000108408441 330353792 /nfs/dbraw/zinc/35/37/92/330353792.db2.gz SRJVKTDOCBAXQT-HUUCEWRRSA-N 0 0 296.439 5.111 20 30 CKEDRN C[C@@H](Nc1ccccc1SC[C@@H](C)C#N)c1ccccc1 ZINC000108408443 330353837 /nfs/dbraw/zinc/35/38/37/330353837.db2.gz SRJVKTDOCBAXQT-LSDHHAIUSA-N 0 0 296.439 5.111 20 30 CKEDRN C[C@H](Sc1ccc(C#N)cc1)c1ccc(F)c(Cl)c1 ZINC000108720839 330356643 /nfs/dbraw/zinc/35/66/43/330356643.db2.gz OVCAJFAMYUAHFW-JTQLQIEISA-N 0 0 291.778 5.204 20 30 CKEDRN C[C@@H](Sc1ccc(C#N)cc1)c1ccc(F)c(Cl)c1 ZINC000108720840 330356673 /nfs/dbraw/zinc/35/66/73/330356673.db2.gz OVCAJFAMYUAHFW-SNVBAGLBSA-N 0 0 291.778 5.204 20 30 CKEDRN C=CC[C@H](C)NC(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000116996322 330363105 /nfs/dbraw/zinc/36/31/05/330363105.db2.gz NFICDTKXPMYSSI-AWEZNQCLSA-N 0 0 288.435 5.020 20 30 CKEDRN C=CC[C@@H](C)NC(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000116996324 330363058 /nfs/dbraw/zinc/36/30/58/330363058.db2.gz NFICDTKXPMYSSI-CQSZACIVSA-N 0 0 288.435 5.020 20 30 CKEDRN C=CCC(CC=C)C(=O)Nc1ccccc1-c1cccs1 ZINC000122015823 330410943 /nfs/dbraw/zinc/41/09/43/330410943.db2.gz ODGNKYCFQVXZLH-UHFFFAOYSA-N 0 0 297.423 5.122 20 30 CKEDRN CC(C)(C)c1csc(CSCCCC(C)(C)C#N)n1 ZINC000161938135 329957772 /nfs/dbraw/zinc/95/77/72/329957772.db2.gz NJNQXJHEFTZTLI-UHFFFAOYSA-N 0 0 296.505 5.004 20 30 CKEDRN C=CCCCC(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000177747963 333062583 /nfs/dbraw/zinc/06/25/83/333062583.db2.gz NFQZPMCRXOIGHM-UHFFFAOYSA-N 0 0 273.420 5.228 20 30 CKEDRN CC#CCCCC(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000184867903 333132847 /nfs/dbraw/zinc/13/28/47/333132847.db2.gz KTMDMTLTMJIOMP-UHFFFAOYSA-N 0 0 285.431 5.066 20 30 CKEDRN CC(C)(C#N)CCCSCc1ccc(C(F)F)cc1 ZINC000185643348 333145589 /nfs/dbraw/zinc/14/55/89/333145589.db2.gz JNLYVZUERXGYCI-UHFFFAOYSA-N 0 0 283.387 5.187 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)c1cc(C)oc1C ZINC000189868539 329389192 /nfs/dbraw/zinc/38/91/92/329389192.db2.gz TYFUKEIOSNYKDV-UHFFFAOYSA-N 0 0 297.398 5.001 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)CC(CC)CC ZINC000189872605 333199862 /nfs/dbraw/zinc/19/98/62/333199862.db2.gz WOIVZBXIPMNCSH-UHFFFAOYSA-N 0 0 287.447 5.303 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)c1sccc1C ZINC000189874179 333199777 /nfs/dbraw/zinc/19/97/77/333199777.db2.gz GPEJOXUNBZLLKO-UHFFFAOYSA-N 0 0 299.439 5.161 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)c1ccccc1C ZINC000189874351 329388672 /nfs/dbraw/zinc/38/86/72/329388672.db2.gz IMJGXGYZGLBMLE-UHFFFAOYSA-N 0 0 293.410 5.099 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)CC1CCCC1 ZINC000189874375 333200094 /nfs/dbraw/zinc/20/00/94/333200094.db2.gz CIQNUJPXNQUNOQ-UHFFFAOYSA-N 0 0 285.431 5.057 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)C1=CCCCCC1 ZINC000189879884 333200001 /nfs/dbraw/zinc/20/00/01/333200001.db2.gz MLDVRIUDOQOTIK-UHFFFAOYSA-N 0 0 297.442 5.368 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)c1ccc(C)s1 ZINC000189880602 329388918 /nfs/dbraw/zinc/38/89/18/329388918.db2.gz ASFNHZIHSZQNAL-UHFFFAOYSA-N 0 0 299.439 5.161 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)C1CCCCC1 ZINC000189880707 329389156 /nfs/dbraw/zinc/38/91/56/329389156.db2.gz BSIBSMZEWHUTFV-UHFFFAOYSA-N 0 0 285.431 5.057 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)c1ccc(C)cc1 ZINC000189880756 329388578 /nfs/dbraw/zinc/38/85/78/329388578.db2.gz RNRITDUUZBCBNX-UHFFFAOYSA-N 0 0 293.410 5.099 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)C(CC=C)CC=C ZINC000189884027 329388891 /nfs/dbraw/zinc/38/88/91/329388891.db2.gz IFBIYCROAQHMOP-UHFFFAOYSA-N 0 0 297.442 5.245 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)[C@@H](C)CC(=C)C ZINC000189884876 329388653 /nfs/dbraw/zinc/38/86/53/329388653.db2.gz IPVGEDHZLDEWAP-HNNXBMFYSA-N 0 0 285.431 5.079 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)[C@H](C)CC(=C)C ZINC000189884894 329388666 /nfs/dbraw/zinc/38/86/66/329388666.db2.gz IPVGEDHZLDEWAP-OAHLLOKOSA-N 0 0 285.431 5.079 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)C[C@H]1C=CCCC1 ZINC000189884970 333200125 /nfs/dbraw/zinc/20/01/25/333200125.db2.gz GZIWCMGJEPDQOR-INIZCTEOSA-N 0 0 297.442 5.223 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)C[C@@H]1C=CCCC1 ZINC000189884986 333200104 /nfs/dbraw/zinc/20/01/04/333200104.db2.gz GZIWCMGJEPDQOR-MRXNPFEDSA-N 0 0 297.442 5.223 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)CCCCC ZINC000189885891 333199992 /nfs/dbraw/zinc/19/99/92/333199992.db2.gz CEDXNAVDRQWUBG-UHFFFAOYSA-N 0 0 273.420 5.057 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)c1cccc(C)c1 ZINC000189886366 329389115 /nfs/dbraw/zinc/38/91/15/329389115.db2.gz GUHGUHBTWOMVOP-UHFFFAOYSA-N 0 0 293.410 5.099 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)CCC1CCC1 ZINC000189890010 329388916 /nfs/dbraw/zinc/38/89/16/329388916.db2.gz MTBVGPZIWKSJSE-UHFFFAOYSA-N 0 0 285.431 5.057 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)[C@H](C)CC(C)C ZINC000189891119 333200116 /nfs/dbraw/zinc/20/01/16/333200116.db2.gz LKEPLXPQJWHPOQ-OAHLLOKOSA-N 0 0 287.447 5.159 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)[C@@H](C)CC(C)C ZINC000189891136 333200089 /nfs/dbraw/zinc/20/00/89/333200089.db2.gz LKEPLXPQJWHPOQ-HNNXBMFYSA-N 0 0 287.447 5.159 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)c1cscc1C ZINC000189895362 329388724 /nfs/dbraw/zinc/38/87/24/329388724.db2.gz JUQUOMUWTFFEQU-UHFFFAOYSA-N 0 0 299.439 5.161 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)[C@H](C)[C@H](C)CC ZINC000189896468 333200072 /nfs/dbraw/zinc/20/00/72/333200072.db2.gz LHBIYQMDCPILGI-HUUCEWRRSA-N 0 0 287.447 5.159 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)[C@H](C)[C@@H](C)CC ZINC000189896488 333200013 /nfs/dbraw/zinc/20/00/13/333200013.db2.gz LHBIYQMDCPILGI-LSDHHAIUSA-N 0 0 287.447 5.159 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)[C@@H](C)[C@H](C)CC ZINC000189896506 333200083 /nfs/dbraw/zinc/20/00/83/333200083.db2.gz LHBIYQMDCPILGI-CABCVRRESA-N 0 0 287.447 5.159 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)[C@@H](C)[C@@H](C)CC ZINC000189896524 333200295 /nfs/dbraw/zinc/20/02/95/333200295.db2.gz LHBIYQMDCPILGI-GJZGRUSLSA-N 0 0 287.447 5.159 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)C[C@H](C)CCC ZINC000189900569 333200294 /nfs/dbraw/zinc/20/02/94/333200294.db2.gz CMAKDCDPBHHXQB-OAHLLOKOSA-N 0 0 287.447 5.303 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)C[C@@H](C)CCC ZINC000189900584 333200363 /nfs/dbraw/zinc/20/03/63/333200363.db2.gz CMAKDCDPBHHXQB-HNNXBMFYSA-N 0 0 287.447 5.303 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)[C@@H]1C[C@@]1(C)C(C)C ZINC000189902511 333200207 /nfs/dbraw/zinc/20/02/07/333200207.db2.gz KTBPCBCLLJJOPX-PXNSSMCTSA-N 0 0 299.458 5.159 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)[C@H]1C[C@@]1(C)C(C)C ZINC000189902529 333200354 /nfs/dbraw/zinc/20/03/54/333200354.db2.gz KTBPCBCLLJJOPX-XLIONFOSSA-N 0 0 299.458 5.159 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)[C@@H]1C[C@]1(C)C(C)C ZINC000189902547 333200321 /nfs/dbraw/zinc/20/03/21/333200321.db2.gz KTBPCBCLLJJOPX-FXAWDEMLSA-N 0 0 299.458 5.159 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)[C@H]1C[C@]1(C)C(C)C ZINC000189902561 333200201 /nfs/dbraw/zinc/20/02/01/333200201.db2.gz KTBPCBCLLJJOPX-YLJYHZDGSA-N 0 0 299.458 5.159 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)CC1=CCCCC1 ZINC000189906572 333200217 /nfs/dbraw/zinc/20/02/17/333200217.db2.gz LHGUOAZYFIYCPB-UHFFFAOYSA-N 0 0 297.442 5.368 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)[C@H]1CCC[C@@H](C)C1 ZINC000189906811 333200332 /nfs/dbraw/zinc/20/03/32/333200332.db2.gz FRKBRQIHIOSGDQ-WBVHZDCISA-N 0 0 299.458 5.303 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)[C@H]1CCC[C@H](C)C1 ZINC000189906824 333200266 /nfs/dbraw/zinc/20/02/66/333200266.db2.gz FRKBRQIHIOSGDQ-RDJZCZTQSA-N 0 0 299.458 5.303 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)[C@@H]1CCC[C@@H](C)C1 ZINC000189906837 333200196 /nfs/dbraw/zinc/20/01/96/333200196.db2.gz FRKBRQIHIOSGDQ-NVXWUHKLSA-N 0 0 299.458 5.303 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)[C@@H]1CCC[C@H](C)C1 ZINC000189906852 333200306 /nfs/dbraw/zinc/20/03/06/333200306.db2.gz FRKBRQIHIOSGDQ-DOTOQJQBSA-N 0 0 299.458 5.303 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)C[C@@H](C)C(C)C ZINC000189911335 333200337 /nfs/dbraw/zinc/20/03/37/333200337.db2.gz ALSFGAHFSDYKBS-OAHLLOKOSA-N 0 0 287.447 5.159 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)C[C@H](C)C(C)C ZINC000189911353 333200297 /nfs/dbraw/zinc/20/02/97/333200297.db2.gz ALSFGAHFSDYKBS-HNNXBMFYSA-N 0 0 287.447 5.159 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)c1oc(C)cc1C ZINC000189912382 329389972 /nfs/dbraw/zinc/38/99/72/329389972.db2.gz AAVSWWHPOFUERK-UHFFFAOYSA-N 0 0 297.398 5.001 20 30 CKEDRN C=CCC(CC=C)C(=O)Nc1c(CCC)cccc1C(C)C ZINC000191539915 333221059 /nfs/dbraw/zinc/22/10/59/333221059.db2.gz QWHRCRJZMDHWBX-UHFFFAOYSA-N 0 0 299.458 5.469 20 30 CKEDRN C=C(C)C[C@H](C)C(=O)Nc1c(CCC)cccc1C(C)C ZINC000191540681 333221201 /nfs/dbraw/zinc/22/12/01/333221201.db2.gz YZRCYVQGBZHWPN-HNNXBMFYSA-N 0 0 287.447 5.303 20 30 CKEDRN C=C(C)C[C@@H](C)C(=O)Nc1c(CCC)cccc1C(C)C ZINC000191540695 333221204 /nfs/dbraw/zinc/22/12/04/333221204.db2.gz YZRCYVQGBZHWPN-OAHLLOKOSA-N 0 0 287.447 5.303 20 30 CKEDRN C=CCCCC(=O)Nc1c(CCC)cccc1C(C)C ZINC000191563279 333221359 /nfs/dbraw/zinc/22/13/59/333221359.db2.gz OEGVWDIIICQKIA-UHFFFAOYSA-N 0 0 273.420 5.057 20 30 CKEDRN C[C@@H](Nc1ccc(C#N)cc1)c1cccc(Cl)c1Cl ZINC000227527473 333285030 /nfs/dbraw/zinc/28/50/30/333285030.db2.gz WNXUOJDFESGQDP-SNVBAGLBSA-N 0 0 291.181 5.038 20 30 CKEDRN C[C@H](Nc1ccc(C#N)cc1)c1cccc(Cl)c1Cl ZINC000227527477 333284989 /nfs/dbraw/zinc/28/49/89/333284989.db2.gz WNXUOJDFESGQDP-JTQLQIEISA-N 0 0 291.181 5.038 20 30 CKEDRN CC(C)(C#N)CCCCOc1c(Cl)cccc1Cl ZINC000232518350 333337809 /nfs/dbraw/zinc/33/78/09/333337809.db2.gz RNKNJYWWOGGVJU-UHFFFAOYSA-N 0 0 286.202 5.092 20 30 CKEDRN C[C@H](c1ccccc1Cl)[N@H+](C)CCCCC(C)(C)C#N ZINC000235167974 333366492 /nfs/dbraw/zinc/36/64/92/333366492.db2.gz UHUKGZIFTUXYIC-CQSZACIVSA-N 0 0 292.854 5.053 20 30 CKEDRN N#CCc1ccc(NCc2ccc(-c3ccccc3)cc2)cc1 ZINC000237835147 333381643 /nfs/dbraw/zinc/38/16/43/333381643.db2.gz XFZSEKMQYZWZBR-UHFFFAOYSA-N 0 0 298.389 5.032 20 30 CKEDRN N#CCc1ccc(NCc2cccc(-c3ccccc3)c2)cc1 ZINC000237835517 334099946 /nfs/dbraw/zinc/09/99/46/334099946.db2.gz BLTLWMUMOITMIF-UHFFFAOYSA-N 0 0 298.389 5.032 20 30 CKEDRN C[C@H](C#N)S[C@H](c1ccccc1)c1ccc(Cl)cc1 ZINC000261369945 328835046 /nfs/dbraw/zinc/83/50/46/328835046.db2.gz CNYSNPQNKOOGMH-MLGOLLRUSA-N 0 0 287.815 5.075 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)[C@@H]1CC=CC[C@H]1C ZINC000283806402 264521720 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/nfs/dbraw/zinc/18/74/58/327187458.db2.gz OUFMMQDSKVZSDO-UHFFFAOYSA-N 0 0 299.801 5.019 20 30 CKEDRN C=CCCc1ccccc1NC(=O)c1ccc(C)cc1Cl ZINC000410345405 327187446 /nfs/dbraw/zinc/18/74/46/327187446.db2.gz QUMPFGMCPPYBPR-UHFFFAOYSA-N 0 0 299.801 5.019 20 30 CKEDRN C=CCCc1ccccc1NC(=O)c1cc(Cl)ccc1C ZINC000410349860 260488319 /nfs/dbraw/zinc/48/83/19/260488319.db2.gz RBYKYKDKMCBHRN-UHFFFAOYSA-N 0 0 299.801 5.019 20 30 CKEDRN C=CCCc1ccccc1NC(=O)c1cccc(Cl)c1C ZINC000410353218 327187467 /nfs/dbraw/zinc/18/74/67/327187467.db2.gz QZDSYFIXVIHFER-UHFFFAOYSA-N 0 0 299.801 5.019 20 30 CKEDRN C=CCCc1ccccc1NC(=O)c1sccc1C(C)C ZINC000410366645 260490848 /nfs/dbraw/zinc/49/08/48/260490848.db2.gz MFWWMRAVNUBZMN-UHFFFAOYSA-N 0 0 299.439 5.242 20 30 CKEDRN Cc1nc(C(C)C)ccc1CSCCCC(C)(C)C#N ZINC000419498513 329732287 /nfs/dbraw/zinc/73/22/87/329732287.db2.gz ZJWQMYNKLNRWPQ-UHFFFAOYSA-N 0 0 290.476 5.077 20 30 CKEDRN C=CCC1(C(=O)Nc2ccccc2C(F)F)CCCCC1 ZINC000425645346 329592250 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/nfs/dbraw/zinc/74/22/30/330742230.db2.gz QDJLMBIKXAUVNX-HNNXBMFYSA-N 0 0 289.350 5.080 20 30 CKEDRN C[C@H](SCCCCC(F)(F)F)c1cccc(C#N)c1 ZINC000443140722 330795704 /nfs/dbraw/zinc/79/57/04/330795704.db2.gz KVPHJVNTRXDMDB-NSHDSACASA-N 0 0 287.350 5.085 20 30 CKEDRN CC(C)(C#N)CCCCN(Cc1ccco1)c1ccccc1 ZINC000444658878 330817406 /nfs/dbraw/zinc/81/74/06/330817406.db2.gz GPRWMWVNWJEYNC-UHFFFAOYSA-N 0 0 296.414 5.006 20 30 CKEDRN CC[C@@H](Nc1cccc(SC)c1C)c1ccc(C#N)cc1 ZINC000447595239 260068414 /nfs/dbraw/zinc/06/84/14/260068414.db2.gz MAYBZMUVNTWYHV-MRXNPFEDSA-N 0 0 296.439 5.152 20 30 CKEDRN CC[C@@H](Nc1cc(SC)ccc1C)c1ccc(C#N)cc1 ZINC000447596262 330872575 /nfs/dbraw/zinc/87/25/75/330872575.db2.gz CCHVWAYMRYFEJT-QGZVFWFLSA-N 0 0 296.439 5.152 20 30 CKEDRN C=CCCCNC(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000447905617 330879820 /nfs/dbraw/zinc/87/98/20/330879820.db2.gz MYNPPVDHVARXKT-UHFFFAOYSA-N 0 0 288.435 5.021 20 30 CKEDRN CC(C)Sc1ccccc1NC1CCC(C)(C#N)CC1 ZINC000449053950 330895523 /nfs/dbraw/zinc/89/55/23/330895523.db2.gz DAFFKUAXRVHLRR-UHFFFAOYSA-N 0 0 288.460 5.071 20 30 CKEDRN CC1(C#N)CCC(Nc2cccc(C(F)F)c2Cl)CC1 ZINC000449240393 260304088 /nfs/dbraw/zinc/30/40/88/260304088.db2.gz YSVDNGYLLLXEJC-UHFFFAOYSA-N 0 0 298.764 5.162 20 30 CKEDRN CC(C)(C#N)CCCSC1CCC(C(F)(F)F)CC1 ZINC000451038332 331013129 /nfs/dbraw/zinc/01/31/29/331013129.db2.gz TZMCAYRGVSSDNY-UHFFFAOYSA-N 0 0 293.398 5.171 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)[C@@H]1C[C@H]1CC(C)C ZINC000451330958 331024622 /nfs/dbraw/zinc/02/46/22/331024622.db2.gz NAWLXHCSSWVORN-SJLPKXTDSA-N 0 0 299.458 5.159 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)CCCC(C)C ZINC000451332051 331024637 /nfs/dbraw/zinc/02/46/37/331024637.db2.gz OXFJXWFNFOOAKR-UHFFFAOYSA-N 0 0 287.447 5.303 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)[C@@H]1CCC[C@H]1CC ZINC000451339225 331024905 /nfs/dbraw/zinc/02/49/05/331024905.db2.gz ZVUXCXHVIQRBNA-CRAIPNDOSA-N 0 0 299.458 5.303 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)[C@@H]1CCC[C@@H]1CC ZINC000451339227 331024991 /nfs/dbraw/zinc/02/49/91/331024991.db2.gz ZVUXCXHVIQRBNA-MAUKXSAKSA-N 0 0 299.458 5.303 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)[C@H]1CCC[C@H]1CC ZINC000451339229 331024981 /nfs/dbraw/zinc/02/49/81/331024981.db2.gz ZVUXCXHVIQRBNA-QAPCUYQASA-N 0 0 299.458 5.303 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)[C@H]1CCC[C@@H]1CC ZINC000451339231 331024896 /nfs/dbraw/zinc/02/48/96/331024896.db2.gz ZVUXCXHVIQRBNA-YJBOKZPZSA-N 0 0 299.458 5.303 20 30 CKEDRN C=C(C)CCNC(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000454157995 331140225 /nfs/dbraw/zinc/14/02/25/331140225.db2.gz JBULVWSOFVXMEQ-UHFFFAOYSA-N 0 0 288.435 5.021 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)C1=CC[C@H](C)CC1 ZINC000456033216 331182880 /nfs/dbraw/zinc/18/28/80/331182880.db2.gz VQEPJOKDURGLIA-HNNXBMFYSA-N 0 0 297.442 5.223 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)C1=CC[C@@H](C)CC1 ZINC000456033219 331182856 /nfs/dbraw/zinc/18/28/56/331182856.db2.gz VQEPJOKDURGLIA-OAHLLOKOSA-N 0 0 297.442 5.223 20 30 CKEDRN CC(C)(C#N)CCCCSC[C@@H]1C[C@H]1c1ccccc1 ZINC000461252066 331312179 /nfs/dbraw/zinc/31/21/79/331312179.db2.gz VMTIMLYMBIBORB-IRXDYDNUSA-N 0 0 287.472 5.243 20 30 CKEDRN C[C@@H](Nc1cccc(C2CCC2)c1)c1ccc(C#N)c(F)c1 ZINC000462946577 331335678 /nfs/dbraw/zinc/33/56/78/331335678.db2.gz RRGQZZLFUDHVSK-CYBMUJFWSA-N 0 0 294.373 5.138 20 30 CKEDRN C[C@H](Nc1cccc(C2CCC2)c1)c1ccc(C#N)c(F)c1 ZINC000462946578 331335711 /nfs/dbraw/zinc/33/57/11/331335711.db2.gz RRGQZZLFUDHVSK-ZDUSSCGKSA-N 0 0 294.373 5.138 20 30 CKEDRN C[C@@H](Nc1cccc(C2CCC2)c1)c1ccc(C#N)cc1F ZINC000462970559 331336240 /nfs/dbraw/zinc/33/62/40/331336240.db2.gz WFUZEWSOWNYILW-CYBMUJFWSA-N 0 0 294.373 5.138 20 30 CKEDRN C[C@H](Nc1cccc(C2CCC2)c1)c1ccc(C#N)cc1F ZINC000462970560 331336178 /nfs/dbraw/zinc/33/61/78/331336178.db2.gz WFUZEWSOWNYILW-ZDUSSCGKSA-N 0 0 294.373 5.138 20 30 CKEDRN CC(C)(C#N)CCSC(c1ccccc1)c1ccccc1 ZINC000463044625 331338523 /nfs/dbraw/zinc/33/85/23/331338523.db2.gz POJBMCQTYRATJZ-UHFFFAOYSA-N 0 0 295.451 5.449 20 30 CKEDRN C[C@@H](SCCCC#N)c1ccc(Cl)c(Cl)c1 ZINC000463188916 331341784 /nfs/dbraw/zinc/34/17/84/331341784.db2.gz FXEIKTRGAAZHHM-SECBINFHSA-N 0 0 274.216 5.091 20 30 CKEDRN C[C@H](SCCCC#N)c1ccc(Cl)c(Cl)c1 ZINC000463188917 331341852 /nfs/dbraw/zinc/34/18/52/331341852.db2.gz FXEIKTRGAAZHHM-VIFPVBQESA-N 0 0 274.216 5.091 20 30 CKEDRN COc1ccccc1[C@H](C)S[C@@H](C)c1ccc(C#N)cc1 ZINC000463205614 327814948 /nfs/dbraw/zinc/81/49/48/327814948.db2.gz MVCHHFJUXLSNRC-KBPBESRZSA-N 0 0 297.423 5.122 20 30 CKEDRN COc1ccccc1[C@@H](C)S[C@@H](C)c1ccc(C#N)cc1 ZINC000463205617 327814964 /nfs/dbraw/zinc/81/49/64/327814964.db2.gz MVCHHFJUXLSNRC-UONOGXRCSA-N 0 0 297.423 5.122 20 30 CKEDRN COc1ccccc1[C@@H](C)S[C@H](C)c1ccc(C#N)cc1 ZINC000463205626 327814921 /nfs/dbraw/zinc/81/49/21/327814921.db2.gz MVCHHFJUXLSNRC-ZIAGYGMSSA-N 0 0 297.423 5.122 20 30 CKEDRN CC(C)(C#N)CCSc1ccc(-c2ccccc2)cc1 ZINC000463249141 331344309 /nfs/dbraw/zinc/34/43/09/331344309.db2.gz CGLJHSIUGSLZCY-UHFFFAOYSA-N 0 0 281.424 5.386 20 30 CKEDRN C=C(C)C[C@@H](C)C(=O)Nc1c(CC)ccc(Cl)c1CC ZINC000464543576 331362183 /nfs/dbraw/zinc/36/21/83/331362183.db2.gz AWGMBDAMZJKVDQ-GFCCVEGCSA-N 0 0 293.838 5.006 20 30 CKEDRN C=C(C)C[C@H](C)C(=O)Nc1c(CC)ccc(Cl)c1CC ZINC000464543578 331362235 /nfs/dbraw/zinc/36/22/35/331362235.db2.gz AWGMBDAMZJKVDQ-LBPRGKRZSA-N 0 0 293.838 5.006 20 30 CKEDRN C=C(C)C[C@H](C)C(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000464568506 261196006 /nfs/dbraw/zinc/19/60/06/261196006.db2.gz KVVQQVKKRSWVDH-HNNXBMFYSA-N 0 0 287.447 5.474 20 30 CKEDRN C=C(C)C[C@@H](C)C(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000464568508 261195965 /nfs/dbraw/zinc/19/59/65/261195965.db2.gz KVVQQVKKRSWVDH-OAHLLOKOSA-N 0 0 287.447 5.474 20 30 CKEDRN C=C(C)C[C@H](C)C(=O)Nc1ccccc1Oc1ccccc1 ZINC000464570455 331362979 /nfs/dbraw/zinc/36/29/79/331362979.db2.gz OMDVAJOCUKBFMI-HNNXBMFYSA-N 0 0 295.382 5.020 20 30 CKEDRN C=C(C)C[C@@H](C)C(=O)Nc1ccccc1Oc1ccccc1 ZINC000464570456 331362951 /nfs/dbraw/zinc/36/29/51/331362951.db2.gz OMDVAJOCUKBFMI-OAHLLOKOSA-N 0 0 295.382 5.020 20 30 CKEDRN C=C(C)C[C@H](C)C(=O)N1CCCCC[C@H]1c1cccc(C)c1 ZINC000466432794 331396949 /nfs/dbraw/zinc/39/69/49/331396949.db2.gz ZUCIJXGTGPEHIB-HKUYNNGSSA-N 0 0 299.458 5.041 20 30 CKEDRN C=C(C)C[C@@H](C)C(=O)N1CCCCC[C@@H]1c1cccc(C)c1 ZINC000466432795 331396951 /nfs/dbraw/zinc/39/69/51/331396951.db2.gz ZUCIJXGTGPEHIB-IEBWSBKVSA-N 0 0 299.458 5.041 20 30 CKEDRN C=C(C)C[C@@H](C)C(=O)N1CCCCC[C@H]1c1cccc(C)c1 ZINC000466432796 331397009 /nfs/dbraw/zinc/39/70/09/331397009.db2.gz ZUCIJXGTGPEHIB-MJGOQNOKSA-N 0 0 299.458 5.041 20 30 CKEDRN C=C(C)C[C@H](C)C(=O)N1CCCCC[C@@H]1c1cccc(C)c1 ZINC000466432797 331397000 /nfs/dbraw/zinc/39/70/00/331397000.db2.gz ZUCIJXGTGPEHIB-PKOBYXMFSA-N 0 0 299.458 5.041 20 30 CKEDRN CC(C)(C#N)CCCSCc1ccccc1C1CC1 ZINC000466479427 331398260 /nfs/dbraw/zinc/39/82/60/331398260.db2.gz WLBYFMFNIVGLSL-UHFFFAOYSA-N 0 0 273.445 5.127 20 30 CKEDRN Cc1ccc(C(C)(C)C)cc1SCCCSCC#N ZINC000466616955 331400647 /nfs/dbraw/zinc/40/06/47/331400647.db2.gz GNIXTTOTLTWWOA-UHFFFAOYSA-N 0 0 293.501 5.032 20 30 CKEDRN N#CCSCCCSc1ccc(-c2ccccc2)cc1 ZINC000466629444 331400996 /nfs/dbraw/zinc/40/09/96/331400996.db2.gz AYUMEBRJLKPVLL-UHFFFAOYSA-N 0 0 299.464 5.093 20 30 CKEDRN C=C(C)C[C@@H](C)C(=O)N1CCC[C@@H]1c1ccc(C(C)C)cc1 ZINC000466641696 331401450 /nfs/dbraw/zinc/40/14/50/331401450.db2.gz UWLYXYSIPBCSHJ-VQIMIIECSA-N 0 0 299.458 5.076 20 30 CKEDRN CC[C@H](SCCCC(C)(C)C#N)c1ccccc1 ZINC000466979364 331409558 /nfs/dbraw/zinc/40/95/58/331409558.db2.gz QDLPGISTURSYQL-HNNXBMFYSA-N 0 0 261.434 5.201 20 30 CKEDRN CC[C@@H](SCCCC(C)(C)C#N)c1ccccc1 ZINC000466979365 331409595 /nfs/dbraw/zinc/40/95/95/331409595.db2.gz QDLPGISTURSYQL-OAHLLOKOSA-N 0 0 261.434 5.201 20 30 CKEDRN C=CCC(CC=C)C(=O)Nc1ccccc1-c1ccccc1 ZINC000467730755 331423355 /nfs/dbraw/zinc/42/33/55/331423355.db2.gz HCVQFUWBIPQKHG-UHFFFAOYSA-N 0 0 291.394 5.061 20 30 CKEDRN C=CCC(CC=C)C(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000467828216 331424314 /nfs/dbraw/zinc/42/43/14/331424314.db2.gz JZDONFCDUSEZPD-UHFFFAOYSA-N 0 0 299.458 5.640 20 30 CKEDRN C[C@@H](CCC#N)Sc1ccc(Cl)c(C(F)(F)F)c1 ZINC000470451652 331482823 /nfs/dbraw/zinc/48/28/23/331482823.db2.gz KICILPBGONJUGB-QMMMGPOBSA-N 0 0 293.741 5.143 20 30 CKEDRN CC(C)(C#N)CCCN(Cc1ccsc1)c1ccccc1 ZINC000472258238 331533906 /nfs/dbraw/zinc/53/39/06/331533906.db2.gz OPCDIZKQTVFLMH-UHFFFAOYSA-N 0 0 298.455 5.085 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)[C@@H]1CCC(C)(C)C1 ZINC000476088460 331654406 /nfs/dbraw/zinc/65/44/06/331654406.db2.gz BPBPMQQEUMBCHH-MRXNPFEDSA-N 0 0 299.458 5.303 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)[C@@H]1CC12CCCC2 ZINC000476092950 331654627 /nfs/dbraw/zinc/65/46/27/331654627.db2.gz VAIXKALPTCCZHL-KRWDZBQOSA-N 0 0 297.442 5.057 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)[C@H]1CC12CCCC2 ZINC000476092951 331654736 /nfs/dbraw/zinc/65/47/36/331654736.db2.gz VAIXKALPTCCZHL-QGZVFWFLSA-N 0 0 297.442 5.057 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)C[C@@H]1CC[C@@H](C)C1 ZINC000476122474 331655676 /nfs/dbraw/zinc/65/56/76/331655676.db2.gz KFIYAYBYMFVODL-HZPDHXFCSA-N 0 0 299.458 5.303 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)CCC1CCCC1 ZINC000476170801 331656538 /nfs/dbraw/zinc/65/65/38/331656538.db2.gz XTLGRNCXIFZIEK-UHFFFAOYSA-N 0 0 299.458 5.447 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)[C@@H]1CCCC1(C)C ZINC000476171104 331656576 /nfs/dbraw/zinc/65/65/76/331656576.db2.gz ZBYWMMZANKAYHU-KRWDZBQOSA-N 0 0 299.458 5.303 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)[C@H]1CCCC1(C)C ZINC000476171105 331656559 /nfs/dbraw/zinc/65/65/59/331656559.db2.gz ZBYWMMZANKAYHU-QGZVFWFLSA-N 0 0 299.458 5.303 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)C[C@H]1CCC[C@@H]1C ZINC000476171108 331656531 /nfs/dbraw/zinc/65/65/31/331656531.db2.gz ZDSLLZJLXDUNLM-DOTOQJQBSA-N 0 0 299.458 5.303 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)C[C@@H]1CCC[C@@H]1C ZINC000476171110 331656547 /nfs/dbraw/zinc/65/65/47/331656547.db2.gz ZDSLLZJLXDUNLM-RDJZCZTQSA-N 0 0 299.458 5.303 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)C[C@@H]1CCC[C@H]1C ZINC000476171111 331656568 /nfs/dbraw/zinc/65/65/68/331656568.db2.gz ZDSLLZJLXDUNLM-WBVHZDCISA-N 0 0 299.458 5.303 20 30 CKEDRN C[C@@H](SCCCC(C)(C)C#N)c1c(F)cccc1F ZINC000476473843 331664834 /nfs/dbraw/zinc/66/48/34/331664834.db2.gz VKZQLYQUNSUPFE-LLVKDONJSA-N 0 0 283.387 5.089 20 30 CKEDRN C[C@@H](SCCCC#N)c1ccc(Cl)cc1Cl ZINC000479506442 331733890 /nfs/dbraw/zinc/73/38/90/331733890.db2.gz UPAQKUNNWBQYPR-SECBINFHSA-N 0 0 274.216 5.091 20 30 CKEDRN C[C@H](SCCCC#N)c1ccc(Cl)cc1Cl ZINC000479506449 331733778 /nfs/dbraw/zinc/73/37/78/331733778.db2.gz UPAQKUNNWBQYPR-VIFPVBQESA-N 0 0 274.216 5.091 20 30 CKEDRN N#CCCCS[C@@H]1CCc2c1cc(Cl)cc2Cl ZINC000479526296 331735044 /nfs/dbraw/zinc/73/50/44/331735044.db2.gz LLFMVCIUXINOSP-CYBMUJFWSA-N 0 0 286.227 5.018 20 30 CKEDRN C[C@H](SCCCC#N)c1cc(Cl)ccc1Cl ZINC000479530727 331735466 /nfs/dbraw/zinc/73/54/66/331735466.db2.gz WQMKNOBYFYCYMA-VIFPVBQESA-N 0 0 274.216 5.091 20 30 CKEDRN CC(C)(C#N)CCCCSCc1cccc(C(F)F)c1 ZINC000479624299 331741425 /nfs/dbraw/zinc/74/14/25/331741425.db2.gz DEBIJUYARJBFRC-UHFFFAOYSA-N 0 0 297.414 5.577 20 30 CKEDRN CC(C)Oc1cccc(CSCCCC(C)(C)C#N)c1 ZINC000480366991 331770149 /nfs/dbraw/zinc/77/01/49/331770149.db2.gz UGSYHOHADPTOBV-UHFFFAOYSA-N 0 0 291.460 5.037 20 30 CKEDRN C[C@H](CCc1ccccc1)SCCCC(C)(C)C#N ZINC000480383408 331771032 /nfs/dbraw/zinc/77/10/32/331771032.db2.gz GKAIGERHQBWADP-OAHLLOKOSA-N 0 0 275.461 5.071 20 30 CKEDRN C[C@@H](SCCCC(C)(C)C#N)c1cc(F)ccc1F ZINC000480388897 331771162 /nfs/dbraw/zinc/77/11/62/331771162.db2.gz NWVKPPSJVLLBEZ-LLVKDONJSA-N 0 0 283.387 5.089 20 30 CKEDRN C[C@@H](SCCCCC#N)c1ccc2ccccc2c1 ZINC000480389510 331771484 /nfs/dbraw/zinc/77/14/84/331771484.db2.gz PSHCLJSZPUXVMO-CQSZACIVSA-N 0 0 269.413 5.328 20 30 CKEDRN CC(C)Oc1ccccc1CSCCCC(C)(C)C#N ZINC000480391844 331771456 /nfs/dbraw/zinc/77/14/56/331771456.db2.gz WLUDRANTZIDAOD-UHFFFAOYSA-N 0 0 291.460 5.037 20 30 CKEDRN Cc1ccccc1[C@H](C)SCCCC(C)(C)C#N ZINC000480392954 331771533 /nfs/dbraw/zinc/77/15/33/331771533.db2.gz ZSEZNCUSFUEACX-AWEZNQCLSA-N 0 0 261.434 5.119 20 30 CKEDRN Cc1cccc([C@H](C)SCCCC(C)(C)C#N)c1 ZINC000480394727 331771676 /nfs/dbraw/zinc/77/16/76/331771676.db2.gz JVIOJQKMTCHOJE-AWEZNQCLSA-N 0 0 261.434 5.119 20 30 CKEDRN Cc1cccc([C@@H](C)SCCCC(C)(C)C#N)c1 ZINC000480394728 331771718 /nfs/dbraw/zinc/77/17/18/331771718.db2.gz JVIOJQKMTCHOJE-CQSZACIVSA-N 0 0 261.434 5.119 20 30 CKEDRN N#CCCCCSCCCc1cccc2ccccc21 ZINC000480426353 331772439 /nfs/dbraw/zinc/77/24/39/331772439.db2.gz QJKYGKCSDLJSKO-UHFFFAOYSA-N 0 0 283.440 5.199 20 30 CKEDRN C[C@@H](SCCCC(C)(C)C#N)c1ccc(F)cc1F ZINC000480426946 331772467 /nfs/dbraw/zinc/77/24/67/331772467.db2.gz SNBUNDXJPMSVGQ-LLVKDONJSA-N 0 0 283.387 5.089 20 30 CKEDRN C[C@@H](SCCCC(C)(C)C#N)c1ccc(F)c(F)c1 ZINC000480427899 331772548 /nfs/dbraw/zinc/77/25/48/331772548.db2.gz XGSZEVFSYYMQNT-LLVKDONJSA-N 0 0 283.387 5.089 20 30 CKEDRN C[C@H](SCCCC(C)(C)C#N)c1ccc(F)c(F)c1 ZINC000480427900 331772436 /nfs/dbraw/zinc/77/24/36/331772436.db2.gz XGSZEVFSYYMQNT-NSHDSACASA-N 0 0 283.387 5.089 20 30 CKEDRN C[C@@H](CC#N)Sc1ccccc1NCC1CCCCC1 ZINC000487358520 331967334 /nfs/dbraw/zinc/96/73/34/331967334.db2.gz BWKZQDJQOUDGBT-AWEZNQCLSA-N 0 0 288.460 5.073 20 30 CKEDRN C=CCC[C@@H](C(=O)Nc1ccccc1Cl)c1ccccc1 ZINC000487641161 331977815 /nfs/dbraw/zinc/97/78/15/331977815.db2.gz OXEIIRNTEHAOSC-OAHLLOKOSA-N 0 0 299.801 5.029 20 30 CKEDRN CC(C)Oc1ccc(CSCCCCC#N)cc1Cl ZINC000490804652 332117188 /nfs/dbraw/zinc/11/71/88/332117188.db2.gz RNQJWRHHEYOZAL-UHFFFAOYSA-N 0 0 297.851 5.054 20 30 CKEDRN C[C@@H](Nc1csc2ccccc12)c1ccc(C#N)c(F)c1 ZINC000495410048 332517741 /nfs/dbraw/zinc/51/77/41/332517741.db2.gz SEIWRIPIACLUJP-LLVKDONJSA-N 0 0 296.370 5.085 20 30 CKEDRN C[C@H](Nc1csc2ccccc12)c1ccc(C#N)c(F)c1 ZINC000495410049 332517654 /nfs/dbraw/zinc/51/76/54/332517654.db2.gz SEIWRIPIACLUJP-NSHDSACASA-N 0 0 296.370 5.085 20 30 CKEDRN C[C@@H](Sc1ccc(C#N)cc1)c1cccc(Cl)c1 ZINC000497685025 262189771 /nfs/dbraw/zinc/18/97/71/262189771.db2.gz ASXNYISELKWTGH-LLVKDONJSA-N 0 0 273.788 5.065 20 30 CKEDRN C[C@H](Sc1ccc(C#N)cc1)c1cccc(Cl)c1 ZINC000497685029 262189792 /nfs/dbraw/zinc/18/97/92/262189792.db2.gz ASXNYISELKWTGH-NSHDSACASA-N 0 0 273.788 5.065 20 30 CKEDRN C=CCCc1ccccc1NC(=O)Nc1cccc(C)c1C ZINC000505001317 332727599 /nfs/dbraw/zinc/72/75/99/332727599.db2.gz RKCJIDKGFQBKCT-UHFFFAOYSA-N 0 0 294.398 5.066 20 30 CKEDRN C=C(C)CCS[C@H](C)c1ncc(-c2ccccc2)o1 ZINC000507819733 332826206 /nfs/dbraw/zinc/82/62/06/332826206.db2.gz SWGPYQDELMCBKT-CYBMUJFWSA-N 0 0 273.401 5.102 20 30 CKEDRN C[C@@H](Nc1ccc(Cl)cc1C#N)c1cc2ccccc2o1 ZINC000511871629 332945586 /nfs/dbraw/zinc/94/55/86/332945586.db2.gz DYIVWCYGGSBHDF-LLVKDONJSA-N 0 0 296.757 5.131 20 30 CKEDRN C[C@H](Nc1ccc(Cl)cc1C#N)c1cc2ccccc2o1 ZINC000511871635 332945538 /nfs/dbraw/zinc/94/55/38/332945538.db2.gz DYIVWCYGGSBHDF-NSHDSACASA-N 0 0 296.757 5.131 20 30 CKEDRN CC(C)Sc1ccc(CSCCCCC#N)cc1 ZINC000511956725 332948634 /nfs/dbraw/zinc/94/86/34/332948634.db2.gz RJSRZGPYKURLPB-UHFFFAOYSA-N 0 0 279.474 5.114 20 30 CKEDRN C[C@@H](Nc1csc2ccccc12)c1ccc(C#N)cc1F ZINC000512290195 332961765 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334283943 /nfs/dbraw/zinc/28/39/43/334283943.db2.gz JAJOANMYPKFSOY-HNNXBMFYSA-N 0 0 273.401 5.121 20 30 CKEDRN C=CCC[C@@H](Nc1cccc(SC)c1)c1ccco1 ZINC000552062900 334283712 /nfs/dbraw/zinc/28/37/12/334283712.db2.gz JAJOANMYPKFSOY-OAHLLOKOSA-N 0 0 273.401 5.121 20 30 CKEDRN C=CCC[C@H](Nc1ccc(Cl)c(OC)c1)c1ccco1 ZINC000552277659 334312030 /nfs/dbraw/zinc/31/20/30/334312030.db2.gz CJRVRLCMKBLMFB-AWEZNQCLSA-N 0 0 291.778 5.061 20 30 CKEDRN C=CCC[C@@H](Nc1ccc(Cl)c(OC)c1)c1ccco1 ZINC000552277660 334312004 /nfs/dbraw/zinc/31/20/04/334312004.db2.gz CJRVRLCMKBLMFB-CQSZACIVSA-N 0 0 291.778 5.061 20 30 CKEDRN C=CCC[C@H](Nc1cccc([C@@H](C)OC)c1)c1ccco1 ZINC000552282743 334312784 /nfs/dbraw/zinc/31/27/84/334312784.db2.gz MBRWSXDZEWVSSF-PBHICJAKSA-N 0 0 285.387 5.106 20 30 CKEDRN C=CCC[C@@H](Nc1cccc([C@@H](C)OC)c1)c1ccco1 ZINC000552282744 334312700 /nfs/dbraw/zinc/31/27/00/334312700.db2.gz MBRWSXDZEWVSSF-RHSMWYFYSA-N 0 0 285.387 5.106 20 30 CKEDRN C=CCC[C@@H](Nc1cccc([C@H](C)OC)c1)c1ccco1 ZINC000552282745 334312729 /nfs/dbraw/zinc/31/27/29/334312729.db2.gz MBRWSXDZEWVSSF-WMLDXEAASA-N 0 0 285.387 5.106 20 30 CKEDRN C=CCC[C@H](Nc1cccc([C@H](C)OC)c1)c1ccco1 ZINC000552282746 334312917 /nfs/dbraw/zinc/31/29/17/334312917.db2.gz MBRWSXDZEWVSSF-YOEHRIQHSA-N 0 0 285.387 5.106 20 30 CKEDRN CC(C)(C#N)CCS[C@@H]1CCc2c1cccc2Cl ZINC000554714918 334448054 /nfs/dbraw/zinc/44/80/54/334448054.db2.gz CPNJPEYNIKYOLS-CQSZACIVSA-N 0 0 279.836 5.000 20 30 CKEDRN CC(C)(C#N)CCSC/C=C\c1ccc(Cl)cc1 ZINC000554716326 334448050 /nfs/dbraw/zinc/44/80/50/334448050.db2.gz MJPTYXZIQHQTAQ-ARJAWSKDSA-N 0 0 279.836 5.026 20 30 CKEDRN C=CCC[C@H](Nc1ccc2oc(CC)nc2c1)c1ccco1 ZINC000556886677 326979004 /nfs/dbraw/zinc/97/90/04/326979004.db2.gz NTMHSTCGGFJEMR-AWEZNQCLSA-N 0 0 296.370 5.103 20 30 CKEDRN C=CCC[C@@H](Nc1ccc(SC)cc1)c1ccco1 ZINC000556887566 326978068 /nfs/dbraw/zinc/97/80/68/326978068.db2.gz YTYQYAZRKBXYKQ-OAHLLOKOSA-N 0 0 273.401 5.121 20 30 CKEDRN C[C@@H](Sc1ccccc1C#N)c1ccc(Cl)cc1 ZINC000557884621 327033536 /nfs/dbraw/zinc/03/35/36/327033536.db2.gz WJVYRTBLPNMPIG-LLVKDONJSA-N 0 0 273.788 5.065 20 30 CKEDRN C[C@H](Sc1ccccc1C#N)c1ccc(Cl)cc1 ZINC000557884806 327033689 /nfs/dbraw/zinc/03/36/89/327033689.db2.gz WJVYRTBLPNMPIG-NSHDSACASA-N 0 0 273.788 5.065 20 30 CKEDRN C=CCC[C@@H](Nc1ccc2scnc2c1)c1ccco1 ZINC000560537294 327320787 /nfs/dbraw/zinc/32/07/87/327320787.db2.gz PLKMXYCXJXDYSR-CYBMUJFWSA-N 0 0 284.384 5.009 20 30 CKEDRN C=CCC[C@H](Nc1ccc2scnc2c1)c1ccco1 ZINC000560537296 327320798 /nfs/dbraw/zinc/32/07/98/327320798.db2.gz PLKMXYCXJXDYSR-ZDUSSCGKSA-N 0 0 284.384 5.009 20 30 CKEDRN C=CCC[C@H](Nc1cnn(C2CCCC2)c1C)c1ccco1 ZINC000560538070 327321089 /nfs/dbraw/zinc/32/10/89/327321089.db2.gz WFVSPKUHNQYPBY-INIZCTEOSA-N 0 0 299.418 5.019 20 30 CKEDRN C=CCC[C@@H](Nc1cnn(C2CCCC2)c1C)c1ccco1 ZINC000560538072 327321113 /nfs/dbraw/zinc/32/11/13/327321113.db2.gz WFVSPKUHNQYPBY-MRXNPFEDSA-N 0 0 299.418 5.019 20 30 CKEDRN C=CCC[C@H](Nc1cccc(CSC)c1)c1ccco1 ZINC000560548323 327323162 /nfs/dbraw/zinc/32/31/62/327323162.db2.gz NHKBQRUDNKBCTB-INIZCTEOSA-N 0 0 287.428 5.262 20 30 CKEDRN C=CCC[C@@H](Nc1cccc(CSC)c1)c1ccco1 ZINC000560548328 327323250 /nfs/dbraw/zinc/32/32/50/327323250.db2.gz NHKBQRUDNKBCTB-MRXNPFEDSA-N 0 0 287.428 5.262 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)CC[C@@H](C)CC ZINC000560673741 327335149 /nfs/dbraw/zinc/33/51/49/327335149.db2.gz CRZLSWIJAKHRBH-HNNXBMFYSA-N 0 0 287.447 5.303 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)CC[C@H](C)CC ZINC000560673750 327335129 /nfs/dbraw/zinc/33/51/29/327335129.db2.gz CRZLSWIJAKHRBH-OAHLLOKOSA-N 0 0 287.447 5.303 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)[C@H]1CC[C@H](C)CC1 ZINC000565367684 334556810 /nfs/dbraw/zinc/55/68/10/334556810.db2.gz NGXWKGDCGXRDHJ-JCNLHEQBSA-N 0 0 299.458 5.303 20 30 CKEDRN C=CCCc1ccccc1NC(=O)c1cc(C(C)C)oc1C ZINC000568781221 334840837 /nfs/dbraw/zinc/84/08/37/334840837.db2.gz QHVMOSVMZVDBEX-UHFFFAOYSA-N 0 0 297.398 5.082 20 30 CKEDRN CC(C)(C#N)CCSCC1CCC(C(F)(F)F)CC1 ZINC000569763316 327545853 /nfs/dbraw/zinc/54/58/53/327545853.db2.gz XTYFMTZDIGTONE-UHFFFAOYSA-N 0 0 293.398 5.028 20 30 CKEDRN C[C@H](SCCC(C)(C)C#N)c1cccc(Cl)c1 ZINC000573009618 334900203 /nfs/dbraw/zinc/90/02/03/334900203.db2.gz MSSRWKYGVWWAJE-NSHDSACASA-N 0 0 267.825 5.074 20 30 CKEDRN CC(C)(C#N)CCS[C@H]1CCc2ccc(Cl)cc21 ZINC000576856745 335256201 /nfs/dbraw/zinc/25/62/01/335256201.db2.gz MSMBFFIQUIGXNE-AWEZNQCLSA-N 0 0 279.836 5.000 20 30 CKEDRN CC(C)(C#N)CCS[C@@H]1CCc2ccc(Cl)cc21 ZINC000576856749 335256250 /nfs/dbraw/zinc/25/62/50/335256250.db2.gz MSMBFFIQUIGXNE-CQSZACIVSA-N 0 0 279.836 5.000 20 30 CKEDRN C[C@H](SCCC(C)(C)C#N)c1ccccc1Cl ZINC000578933507 335690615 /nfs/dbraw/zinc/69/06/15/335690615.db2.gz LTKATYAJSRXWBG-NSHDSACASA-N 0 0 267.825 5.074 20 30 CKEDRN C=CCc1cccc(C(C)C)c1NC(=O)C1CC2(CCC2)C1 ZINC000582004936 336189554 /nfs/dbraw/zinc/18/95/54/336189554.db2.gz IYCGRDUZJRWKDL-UHFFFAOYSA-N 0 0 297.442 5.057 20 30 CKEDRN C=CCC[C@H](Nc1cccc(OC(F)F)c1)c1ccco1 ZINC000582018859 336192873 /nfs/dbraw/zinc/19/28/73/336192873.db2.gz HMJGHOAPWAILCU-AWEZNQCLSA-N 0 0 293.313 5.000 20 30 CKEDRN C=CCC[C@@H](Nc1cccc(OC(F)F)c1)c1ccco1 ZINC000582018860 336192853 /nfs/dbraw/zinc/19/28/53/336192853.db2.gz HMJGHOAPWAILCU-CQSZACIVSA-N 0 0 293.313 5.000 20 30 CKEDRN N#Cc1c(Cl)cccc1NCc1cc2ccccc2s1 ZINC000583709885 329093509 /nfs/dbraw/zinc/09/35/09/329093509.db2.gz WPRNEEMTVFBBTG-UHFFFAOYSA-N 0 0 298.798 5.038 20 30 CKEDRN