smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)n1cc(C#N)c(NC(=O)N2CC[C@H]3CC[C@@H](C2)N3C)n1 ZINC000095434537 185364246 /nfs/dbraw/zinc/36/42/46/185364246.db2.gz UKDKDDCJGSVNBB-KGLIPLIRSA-N 0 3 316.409 2.036 50 30 DEEAHN C#C[C@@H](C)NC(=O)NCC1CCN(Cc2cccs2)CC1 ZINC000187726964 200149926 /nfs/dbraw/zinc/14/99/26/200149926.db2.gz GMHQRRNRKFGGTM-CYBMUJFWSA-N 0 3 305.447 2.281 50 30 DEEAHN C[C@H]([C@H](C)NCC(=O)N(C)C1(C#N)CCCCC1)n1cccn1 ZINC000089598333 299607806 /nfs/dbraw/zinc/60/78/06/299607806.db2.gz DKLZQEBRLGVHOS-LSDHHAIUSA-N 0 3 317.437 2.107 50 30 DEEAHN C=CCNCc1cccc(OC)c1OCC(=O)NC(C)(C)C ZINC000006743637 401732647 /nfs/dbraw/zinc/73/26/47/401732647.db2.gz QMRLWMKVIFUMHX-UHFFFAOYSA-N 0 3 306.406 2.264 50 30 DEEAHN C=C(C)CN1CCC(NC(=O)N[C@@H]2COc3ccccc32)CC1 ZINC000071879836 401690906 /nfs/dbraw/zinc/69/09/06/401690906.db2.gz NJOUNBKAOQHEFV-MRXNPFEDSA-N 0 3 315.417 2.460 50 30 DEEAHN COC(=O)CCN(Cc1ccc(C#N)cc1)C[C@@H]1CCCO1 ZINC000071908325 401695627 /nfs/dbraw/zinc/69/56/27/401695627.db2.gz PMYSQYQQXZNBQF-INIZCTEOSA-N 0 3 302.374 2.102 50 30 DEEAHN C=CCC[C@H](CN1CCCN(C)CC1)Oc1ccc(C#N)nc1 ZINC000072426538 401710153 /nfs/dbraw/zinc/71/01/53/401710153.db2.gz YZWCXPDTRIADQD-GOSISDBHSA-N 0 3 314.433 2.304 50 30 DEEAHN COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1 ZINC000075164788 401753238 /nfs/dbraw/zinc/75/32/38/401753238.db2.gz WVGXPYSSBYNJMQ-UHFFFAOYSA-N 0 3 301.390 2.306 50 30 DEEAHN C=CCN(C)C[C@@]1(O)CCCN(CCC2CCCCC2)C1=O ZINC000067804819 402173088 /nfs/dbraw/zinc/17/30/88/402173088.db2.gz MYXHHITUPHVKQX-SFHVURJKSA-N 0 3 308.466 2.428 50 30 DEEAHN C=CCNC(=O)CNC1(c2ccc(Cl)cc2)CCOCC1 ZINC000069876026 402249217 /nfs/dbraw/zinc/24/92/17/402249217.db2.gz PIXPDGJHTNSFTK-UHFFFAOYSA-N 0 3 308.809 2.238 50 30 DEEAHN C=CCn1ncc(CN2CCCC[C@@H]2CN2CCOCC2)c1C ZINC000216267522 402287369 /nfs/dbraw/zinc/28/73/69/402287369.db2.gz FADWDXSZLUWOGQ-GOSISDBHSA-N 0 3 318.465 2.064 50 30 DEEAHN C=CCN1CCC(NC(=O)N2CCCC[C@H]2c2cn[nH]c2)CC1 ZINC000182736538 402712618 /nfs/dbraw/zinc/71/26/18/402712618.db2.gz GNJLEKYXDGUBKY-INIZCTEOSA-N 0 3 317.437 2.297 50 30 DEEAHN COc1cccc(NC(=O)C(C#N)C(=O)c2cc(C3CC3)[nH]n2)c1 ZINC000103503684 424848461 /nfs/dbraw/zinc/84/84/61/424848461.db2.gz DBJYLUYVAGGQTA-ZDUSSCGKSA-N 0 3 324.340 2.257 50 30 DEEAHN N#CC(C(=O)COC1CCCC1)C(=O)Nc1ccc(F)cc1 ZINC000103501897 424848495 /nfs/dbraw/zinc/84/84/95/424848495.db2.gz IHSDJIKYKGKFLA-AWEZNQCLSA-N 0 3 304.321 2.432 50 30 DEEAHN CC(C)n1cc(C#N)c(NC(=O)N2C[C@@H]3CCCN3C[C@@H]2C)n1 ZINC000108370115 424851359 /nfs/dbraw/zinc/85/13/59/424851359.db2.gz TYFWFOQHCYAQQP-JSGCOSHPSA-N 0 3 316.409 2.036 50 30 DEEAHN COCc1cccc(C(=O)C(C#N)C(=O)Nc2ccccn2)c1 ZINC000058265366 523033757 /nfs/dbraw/zinc/03/37/57/523033757.db2.gz FMIRHWRCQGVKGU-AWEZNQCLSA-N 0 3 309.325 2.189 50 30 DEEAHN C=CCc1cc(-c2c(C#N)c(N)nc3c2C[C@@H]([NH3+])CC3)ccc1[O-] ZINC000071759081 191025672 /nfs/dbraw/zinc/02/56/72/191025672.db2.gz VBJYZJNVJKKSDJ-ZDUSSCGKSA-N 0 3 320.396 2.453 50 30 DEEAHN C=CCNC(=O)N1CCC(CCN2C[C@H](C)O[C@@H](C)C2)CC1 ZINC000096455557 402091216 /nfs/dbraw/zinc/09/12/16/402091216.db2.gz BLLYGDBDDVCHKA-GJZGRUSLSA-N 0 3 309.454 2.093 50 30 DEEAHN C[C@@H](NCC(=O)Nc1cc(Cl)ccc1C#N)[C@@H]1CCCO1 ZINC000097111639 402108862 /nfs/dbraw/zinc/10/88/62/402108862.db2.gz KXDAWXQWQSCSAI-YGRLFVJLSA-N 0 3 307.781 2.307 50 30 DEEAHN CC(C)[C@@H](CCO)NCC(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000097141050 402110753 /nfs/dbraw/zinc/11/07/53/402110753.db2.gz GAHGTEXLBWVVNK-CQSZACIVSA-N 0 3 309.797 2.147 50 30 DEEAHN N#Cc1cc(CN2CCN(CC3CCOCC3)CC2)ccc1F ZINC000097227785 402118837 /nfs/dbraw/zinc/11/88/37/402118837.db2.gz HTONSEBNTSVHSO-UHFFFAOYSA-N 0 3 317.408 2.242 50 30 DEEAHN C=CCN1CCC(NC(=O)c2cn(-c3ccccc3)cn2)CC1 ZINC000227115783 402330567 /nfs/dbraw/zinc/33/05/67/402330567.db2.gz JMXWOQGIXHNIBD-UHFFFAOYSA-N 0 3 310.401 2.253 50 30 DEEAHN C#CCOc1ccc(NC(=O)N2CC[C@@H](N3CC=CC3)C2)cc1 ZINC000101355106 424846548 /nfs/dbraw/zinc/84/65/48/424846548.db2.gz CAVMEKMGSSYPEU-MRXNPFEDSA-N 0 3 311.385 2.177 50 30 DEEAHN COc1ccc([C@@H]2[C@@H](CNc3nccnc3C#N)CCN2C)cc1 ZINC000108081281 424850906 /nfs/dbraw/zinc/85/09/06/424850906.db2.gz JONICFQYFHJMFP-RHSMWYFYSA-N 0 3 323.400 2.462 50 30 DEEAHN N#Cc1ccc(CN2C[C@@H](CO)[C@H](c3nc(C4CC4)no3)C2)cc1 ZINC000257193687 424889021 /nfs/dbraw/zinc/88/90/21/424889021.db2.gz RYBJNRJPYSIORK-JKSUJKDBSA-N 0 3 324.384 2.027 50 30 DEEAHN CN(Cc1ccc(C#CC(C)(C)O)s1)C[C@@H]1CCCN1C ZINC000670444285 540933786 /nfs/dbraw/zinc/93/37/86/540933786.db2.gz VBKKZPXBLSWYCY-AWEZNQCLSA-N 0 3 306.475 2.397 50 30 DEEAHN CNc1cc(N2CCC[C@@H]2CNCc2cccc(C#N)c2)ncn1 ZINC000075128724 401750189 /nfs/dbraw/zinc/75/01/89/401750189.db2.gz GSRXOBGSAQCQEH-MRXNPFEDSA-N 0 3 322.416 2.149 50 30 DEEAHN C#CCN1C[C@H](C)[C@@](O)(P(=O)(OCC)OCC)C[C@H]1C ZINC000020677065 401824731 /nfs/dbraw/zinc/82/47/31/401824731.db2.gz YQHKTBCGKFOUQO-MJBXVCDLSA-N 0 3 303.339 2.305 50 30 DEEAHN N#Cc1ccccc1OCCN1CCCC[C@@H]1Cn1cncn1 ZINC000069629843 402235684 /nfs/dbraw/zinc/23/56/84/402235684.db2.gz LAPSSBWNQIUWNI-MRXNPFEDSA-N 0 3 311.389 2.083 50 30 DEEAHN N#Cc1ccc(CNCCNC(=O)Cc2ccc(F)cc2)cc1 ZINC000069780302 402244252 /nfs/dbraw/zinc/24/42/52/402244252.db2.gz GOQFIABKEXXXHO-UHFFFAOYSA-N 0 3 311.360 2.146 50 30 DEEAHN C=CCN(CC=C)[C@@H](CNc1ccc2nncn2n1)C(C)C ZINC000069874353 402249267 /nfs/dbraw/zinc/24/92/67/402249267.db2.gz CEMMJIJKQVXMMT-AWEZNQCLSA-N 0 3 300.410 2.235 50 30 DEEAHN CC(C)(O)C#Cc1ccc(C[N@@H+]2CCC[C@H](c3nnc[n-]3)C2)cc1 ZINC000215221753 402282156 /nfs/dbraw/zinc/28/21/56/402282156.db2.gz JCHQIKDQHQNTLX-KRWDZBQOSA-N 0 3 324.428 2.307 50 30 DEEAHN CC(C)(O)C#Cc1ccc(C[N@H+]2CCC[C@H](c3nnc[n-]3)C2)cc1 ZINC000215221753 402282160 /nfs/dbraw/zinc/28/21/60/402282160.db2.gz JCHQIKDQHQNTLX-KRWDZBQOSA-N 0 3 324.428 2.307 50 30 DEEAHN N#CC(C(=O)CCc1c[nH]c2ccccc12)C(=O)N1CCCC1 ZINC000103259652 424848351 /nfs/dbraw/zinc/84/83/51/424848351.db2.gz HEVUTYZAMLOWSJ-OAHLLOKOSA-N 0 3 309.369 2.432 50 30 DEEAHN C[C@@H]1CN(CC2CCN(c3ncccc3C#N)CC2)C[C@@H](C)O1 ZINC000065562457 278744775 /nfs/dbraw/zinc/74/47/75/278744775.db2.gz DLWQJRGZEXXIKI-HUUCEWRRSA-N 0 3 314.433 2.279 50 30 DEEAHN CN(CC(=O)N[C@@](C)(C#N)C1CC1)[C@@H]1CCc2ccccc2C1 ZINC000079311746 522494862 /nfs/dbraw/zinc/49/48/62/522494862.db2.gz IRIVYHWEEZUTSY-MJGOQNOKSA-N 0 3 311.429 2.284 50 30 DEEAHN CCN1CC2(CC1=O)CCN(Cc1cc(C#N)n(C)c1C)CC2 ZINC000072462881 191173291 /nfs/dbraw/zinc/17/32/91/191173291.db2.gz RTVREEKBVVPICZ-UHFFFAOYSA-N 0 3 314.433 2.040 50 30 DEEAHN N#CC(C(=O)c1cccc2c1OCC(=O)N2)c1ccc(F)cn1 ZINC000080420044 355361812 /nfs/dbraw/zinc/36/18/12/355361812.db2.gz ZYFZTLZFRBAQDV-NSHDSACASA-N 0 3 311.272 2.042 50 30 DEEAHN CC(C)(C)N1CCCN(C(=O)CNc2ccc(C#N)cc2)CC1 ZINC000058226429 184090702 /nfs/dbraw/zinc/09/07/02/184090702.db2.gz IUUGNJGCTKOENY-UHFFFAOYSA-N 0 3 314.433 2.303 50 30 DEEAHN C#CCN(Cc1ccc(C)cc1)C(=O)C(C)S(=O)(=O)C(C)C ZINC000058245274 184093991 /nfs/dbraw/zinc/09/39/91/184093991.db2.gz CMJCSKDQTPYLMA-HNNXBMFYSA-N 0 3 321.442 2.169 50 30 DEEAHN O=C(NCC#CCN1CCCC1)NCc1ccc(Cl)cc1 ZINC000075164679 401753201 /nfs/dbraw/zinc/75/32/01/401753201.db2.gz LVQDTSMDDNLOQA-UHFFFAOYSA-N 0 3 305.809 2.238 50 30 DEEAHN N#Cc1ccccc1OCCN1CCN(c2ccncc2)CC1 ZINC000089809549 401965267 /nfs/dbraw/zinc/96/52/67/401965267.db2.gz RQTGWQJUPPYKRI-UHFFFAOYSA-N 0 3 308.385 2.154 50 30 DEEAHN N#Cc1ccc(OCCN[C@]2(CO)CCc3ccccc32)cc1 ZINC000089857955 401968850 /nfs/dbraw/zinc/96/88/50/401968850.db2.gz QOPREFBGAUOXKX-IBGZPJMESA-N 0 3 308.381 2.361 50 30 DEEAHN C[C@H]1CN(CC2CCN(c3ncccc3C#N)CC2)C[C@H](C)O1 ZINC000065562455 402126128 /nfs/dbraw/zinc/12/61/28/402126128.db2.gz DLWQJRGZEXXIKI-GJZGRUSLSA-N 0 3 314.433 2.279 50 30 DEEAHN CCSCCC(=O)C(C#N)C(=O)NCc1ccc(C)cc1 ZINC000102752356 402171592 /nfs/dbraw/zinc/17/15/92/402171592.db2.gz ZOWMCDRFPRLBAQ-AWEZNQCLSA-N 0 3 304.415 2.463 50 30 DEEAHN CNC(=O)C(C#N)C(=O)CCCC(=O)c1ccc(Cl)cc1 ZINC000102750755 402171717 /nfs/dbraw/zinc/17/17/17/402171717.db2.gz VSPGTLKIFFLEQG-GFCCVEGCSA-N 0 3 306.749 2.148 50 30 DEEAHN CO[C@@H]1CN(C(=O)C(C#N)Cc2ccc(C#N)cc2)CC[C@H]1C ZINC000281201227 403060740 /nfs/dbraw/zinc/06/07/40/403060740.db2.gz MDNWXWGVFGMVGR-XOKHGSTOSA-N 0 3 311.385 2.124 50 30 DEEAHN Cc1ncc(NC(=O)N2CC[C@H]3CC[C@@H](C2)N3C)c(C2CC2)n1 ZINC000328588748 225772322 /nfs/dbraw/zinc/77/23/22/225772322.db2.gz WCNYQFZICSHWSI-KGLIPLIRSA-N 0 3 315.421 2.376 50 30 DEEAHN CC(C)CNC(=O)C(C#N)C(=O)C[C@H]1OCCc2ccccc21 ZINC000101162111 424846661 /nfs/dbraw/zinc/84/66/61/424846661.db2.gz WLENWNPGCSOTLV-NVXWUHKLSA-N 0 3 314.385 2.172 50 30 DEEAHN COc1cccc(NC(=O)C(C#N)C(=O)c2cc(C3CC3)[nH]n2)c1 ZINC000103503687 424848398 /nfs/dbraw/zinc/84/83/98/424848398.db2.gz DBJYLUYVAGGQTA-CYBMUJFWSA-N 0 3 324.340 2.257 50 30 DEEAHN N#CC(C(=O)COC1CCCC1)C(=O)Nc1ccc(F)cc1 ZINC000103501899 424848753 /nfs/dbraw/zinc/84/87/53/424848753.db2.gz IHSDJIKYKGKFLA-CQSZACIVSA-N 0 3 304.321 2.432 50 30 DEEAHN CCN1CCN(CC#CCOc2ccc(Cl)cc2OC)CC1 ZINC000023116737 521671850 /nfs/dbraw/zinc/67/18/50/521671850.db2.gz JSWNXSWWOGEVMF-UHFFFAOYSA-N 0 3 322.836 2.368 50 30 DEEAHN CC(C)NC(=O)C(C#N)C(=O)[C@H]1C[C@H]1c1ccc(F)cc1F ZINC000252477332 529147061 /nfs/dbraw/zinc/14/70/61/529147061.db2.gz MFQXQMJAFBNILM-RWMBFGLXSA-N 0 3 306.312 2.302 50 30 DEEAHN CN(CC(=O)N[C@@](C)(C#N)C1CC1)[C@H]1CCc2ccccc2C1 ZINC000252477128 529836830 /nfs/dbraw/zinc/83/68/30/529836830.db2.gz IRIVYHWEEZUTSY-HKUYNNGSSA-N 0 3 311.429 2.284 50 30 DEEAHN CCN1CCN([C@H](C)CNc2oc(C(C)(C)C)nc2C#N)CC1 ZINC000072238752 191082256 /nfs/dbraw/zinc/08/22/56/191082256.db2.gz NAJFWYYIYAPOER-CYBMUJFWSA-N 0 3 319.453 2.282 50 30 DEEAHN C=CCN1CCC(NC(=O)N[C@@H](C)c2c(C)noc2C)CC1 ZINC000073216084 191294065 /nfs/dbraw/zinc/29/40/65/191294065.db2.gz NQALEEKTNCOKCW-NSHDSACASA-N 0 3 306.410 2.302 50 30 DEEAHN C=CCN1CCC(NC(=O)NC[C@](C)(O)C2CCCCC2)CC1 ZINC000188692451 200289423 /nfs/dbraw/zinc/28/94/23/200289423.db2.gz DMDBGUKPOVWCGN-SFHVURJKSA-N 0 3 323.481 2.267 50 30 DEEAHN Cc1n[nH]cc1CN[C@@H]1CCCN(c2ccc(C#N)cc2F)C1 ZINC000109351900 194258908 /nfs/dbraw/zinc/25/89/08/194258908.db2.gz NOGGSORLOCYNTN-OAHLLOKOSA-N 0 3 313.380 2.488 50 30 DEEAHN C=C(C)CN(C)C[C@]1(O)CCCN(Cc2cccc(C)c2)C1=O ZINC000012055097 257263516 /nfs/dbraw/zinc/26/35/16/257263516.db2.gz HSMLLRRBRCNCCC-LJQANCHMSA-N 0 3 316.445 2.356 50 30 DEEAHN CC(C(=O)N[C@@H](C#N)c1ccc(C(C)(C)C)cc1)S(C)(=O)=O ZINC000079352554 401872456 /nfs/dbraw/zinc/87/24/56/401872456.db2.gz OGFNOBMSWKULOJ-FZMZJTMJSA-N 0 3 322.430 2.098 50 30 DEEAHN CNC(=O)C(C#N)C(=O)[C@@H]1C[C@@H]1c1cccc(Br)c1 ZINC000050206183 402026493 /nfs/dbraw/zinc/02/64/93/402026493.db2.gz OVJICRWKZZKSTK-IJLUTSLNSA-N 0 3 321.174 2.007 50 30 DEEAHN Cc1ccc(S(=O)(=O)NN=C2CCN(C(C)C)CC2)cc1 ZINC000055075657 402075565 /nfs/dbraw/zinc/07/55/65/402075565.db2.gz UXVIWWOKTKEENQ-UHFFFAOYSA-N 0 3 309.435 2.134 50 30 DEEAHN C=CCN(Cc1ccc(F)cc1)C(=O)C(C)S(=O)(=O)CC ZINC000055198520 402077367 /nfs/dbraw/zinc/07/73/67/402077367.db2.gz RHERPCJOQUGFIA-LBPRGKRZSA-N 0 3 313.394 2.164 50 30 DEEAHN C[C@H]([NH2+]CCNC(=O)c1ccccc1[O-])c1cccc(C#N)c1 ZINC000097034497 402100677 /nfs/dbraw/zinc/10/06/77/402100677.db2.gz BLEBFNWRYDSBLW-ZDUSSCGKSA-N 0 3 309.369 2.344 50 30 DEEAHN N#Cc1ccc(NC(=O)N2CC[C@@H](N3CCCC3)C2)cc1C#N ZINC000097117687 402109707 /nfs/dbraw/zinc/10/97/07/402109707.db2.gz KPGMDZBYWGUEHX-MRXNPFEDSA-N 0 3 309.373 2.132 50 30 DEEAHN CN(C)CCN(Cc1cccnc1)C(=O)c1cccc(CC#N)c1 ZINC000079050170 521753637 /nfs/dbraw/zinc/75/36/37/521753637.db2.gz KSFXFCRBCMQXGV-UHFFFAOYSA-N 0 3 322.412 2.352 50 30 DEEAHN Cn1cncc1CN[C@H]1CCCN(c2ccc(C#N)cc2F)C1 ZINC000109351779 194258919 /nfs/dbraw/zinc/25/89/19/194258919.db2.gz ZNNDIULKQJYGTF-AWEZNQCLSA-N 0 3 313.380 2.189 50 30 DEEAHN C#CCN(Cc1ccc(C)cc1)C(=O)C(C)S(=O)(=O)C(C)C ZINC000058245273 184093903 /nfs/dbraw/zinc/09/39/03/184093903.db2.gz CMJCSKDQTPYLMA-OAHLLOKOSA-N 0 3 321.442 2.169 50 30 DEEAHN C#CCNC(=O)CNC(C)(C)c1ccc(Br)cc1 ZINC000058392408 184111719 /nfs/dbraw/zinc/11/17/19/184111719.db2.gz 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C=CCN(C)C[C@]1(O)CCCN(CCC2CCCCC2)C1=O ZINC000067804818 402173240 /nfs/dbraw/zinc/17/32/40/402173240.db2.gz MYXHHITUPHVKQX-GOSISDBHSA-N 0 3 308.466 2.428 50 30 DEEAHN CC[C@@H](C#N)NC(=O)[C@H]1CCCN(Cc2cccc(F)c2)C1 ZINC000069455920 402224761 /nfs/dbraw/zinc/22/47/61/402224761.db2.gz VALALNVKOMVTJM-HOCLYGCPSA-N 0 3 303.381 2.456 50 30 DEEAHN N#Cc1ccc(CNCCNC(=O)Cc2cccc(F)c2)cc1 ZINC000069893250 402249136 /nfs/dbraw/zinc/24/91/36/402249136.db2.gz AZFLYTVEGONKCZ-UHFFFAOYSA-N 0 3 311.360 2.146 50 30 DEEAHN Cc1ccccc1[C@H]1CCN(CCNC(=O)c2cc(C#N)c[nH]2)C1 ZINC000299790842 403576059 /nfs/dbraw/zinc/57/60/59/403576059.db2.gz BPIMHTARZABWLH-INIZCTEOSA-N 0 3 322.412 2.414 50 30 DEEAHN C=CCOC[C@H](O)CN(Cc1cc(OC)cc(OC)c1)C1CC1 ZINC000036095123 518994062 /nfs/dbraw/zinc/99/40/62/518994062.db2.gz IUVODIFKVRRUGL-MRXNPFEDSA-N 0 3 321.417 2.232 50 30 DEEAHN CN(C)[C@@H](CNC(=O)COc1ccccc1C#N)c1ccccc1 ZINC000003382631 181013674 /nfs/dbraw/zinc/01/36/74/181013674.db2.gz DQBLDOLJYDAPJX-KRWDZBQOSA-N 0 3 323.396 2.356 50 30 DEEAHN CS[C@H]1CN(C(=O)Nc2cccc(C#N)c2)C[C@@H]1N(C)C ZINC000095976757 402040227 /nfs/dbraw/zinc/04/02/27/402040227.db2.gz MKRYKPCCNDCBFH-KBPBESRZSA-N 0 3 304.419 2.068 50 30 DEEAHN CNC(=O)C(C#N)C(=O)[C@H](C)Cc1ccc(C(F)(F)F)cc1 ZINC000096416160 402081278 /nfs/dbraw/zinc/08/12/78/402081278.db2.gz AOUWUAAQBSDOPH-BXKDBHETSA-N 0 3 312.291 2.339 50 30 DEEAHN CN1CCC[C@H](N2CCN(c3c(Cl)cccc3C#N)CC2)C1 ZINC000096429513 402085506 /nfs/dbraw/zinc/08/55/06/402085506.db2.gz DPCYDSBUOVBDRL-HNNXBMFYSA-N 0 3 318.852 2.428 50 30 DEEAHN CC1(C)C[C@@H](NCC(=O)Nc2cccc(C#N)c2)C(C)(C)O1 ZINC000097100331 402107271 /nfs/dbraw/zinc/10/72/71/402107271.db2.gz ZOHALOQQUUUVHT-CQSZACIVSA-N 0 3 301.390 2.432 50 30 DEEAHN C=CCN(CCCN1C(=O)NC(C)(C)C1=O)Cc1cccs1 ZINC000041626076 518774945 /nfs/dbraw/zinc/77/49/45/518774945.db2.gz GHOCSNOSQGTMNK-UHFFFAOYSA-N 0 3 321.446 2.457 50 30 DEEAHN COc1cc(C(=O)C(C#N)C(=O)Nc2ccccn2)ccc1C ZINC000104055766 539437459 /nfs/dbraw/zinc/43/74/59/539437459.db2.gz 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/nfs/dbraw/zinc/75/34/64/401753464.db2.gz POYQIDOJYGRYJG-UHFFFAOYSA-N 0 3 314.385 2.025 50 30 DEEAHN N#Cc1cccc(CNC[C@@H](O)CN2CCc3ccccc3C2)c1 ZINC000030903517 401867352 /nfs/dbraw/zinc/86/73/52/401867352.db2.gz PMWPWMBZQPIJBK-HXUWFJFHSA-N 0 3 321.424 2.067 50 30 DEEAHN N#Cc1ccc(CNC[C@@H](O)CN2CCc3ccccc3C2)cc1 ZINC000048711458 402006834 /nfs/dbraw/zinc/00/68/34/402006834.db2.gz OJWSTQMTMFEPMG-HXUWFJFHSA-N 0 3 321.424 2.067 50 30 DEEAHN CC[C@H](C#N)NC(=O)[C@@H]1CCCN(Cc2cccc(F)c2)C1 ZINC000069455918 402224823 /nfs/dbraw/zinc/22/48/23/402224823.db2.gz VALALNVKOMVTJM-GDBMZVCRSA-N 0 3 303.381 2.456 50 30 DEEAHN CCN1CCN(C[C@H](C)CNc2ccc(C#N)cc2F)CC1 ZINC000189445785 402537693 /nfs/dbraw/zinc/53/76/93/402537693.db2.gz BTULBGTYXWWIRO-CQSZACIVSA-N 0 3 304.413 2.383 50 30 DEEAHN C[C@]1(O)CCOC2(CCN(Cc3ccc(C#N)cc3)CC2)C1 ZINC000257189276 402701422 /nfs/dbraw/zinc/70/14/22/402701422.db2.gz IDGRSQYKTORPCQ-KRWDZBQOSA-N 0 3 300.402 2.454 50 30 DEEAHN C[C@@H]1CN(CCC(=O)Nc2cccc(F)c2)C[C@H](C)N1CC#N 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ZINC000188692422 200289317 /nfs/dbraw/zinc/28/93/17/200289317.db2.gz DMDBGUKPOVWCGN-GOSISDBHSA-N 0 3 323.481 2.267 50 30 DEEAHN CN(c1ncccc1C#N)C1CCN(CCc2ccccn2)CC1 ZINC000058310941 184103744 /nfs/dbraw/zinc/10/37/44/184103744.db2.gz OCFSWPQGILDCBM-UHFFFAOYSA-N 0 3 321.428 2.492 50 30 DEEAHN Cc1noc(C)c1CN1CC[C@@H](CNc2ncccc2C#N)C1 ZINC000065474187 184351309 /nfs/dbraw/zinc/35/13/09/184351309.db2.gz AUMBSUWTZGZFKO-AWEZNQCLSA-N 0 3 311.389 2.492 50 30 DEEAHN N#Cc1cccc(OCCN2CCCC[C@H]2Cn2cncn2)c1 ZINC000071876403 401690746 /nfs/dbraw/zinc/69/07/46/401690746.db2.gz ADJQARSCDMRQHO-INIZCTEOSA-N 0 3 311.389 2.083 50 30 DEEAHN C=CCNC(=O)CN(C)C1CCN(c2ccc(F)cc2)CC1 ZINC000072666670 401711548 /nfs/dbraw/zinc/71/15/48/401711548.db2.gz OBNSAUCDPIFUCT-UHFFFAOYSA-N 0 3 305.397 2.029 50 30 DEEAHN CC(C(=O)N[C@H](C#N)c1ccc(C(C)(C)C)cc1)S(C)(=O)=O ZINC000079352565 401872401 /nfs/dbraw/zinc/87/24/01/401872401.db2.gz OGFNOBMSWKULOJ-SMDDNHRTSA-N 0 3 322.430 2.098 50 30 DEEAHN C=CCN1CCC(NC(=O)N[C@H](C)C[C@@H](O)c2ccco2)CC1 ZINC000096468917 402092984 /nfs/dbraw/zinc/09/29/84/402092984.db2.gz ZJOSRJXNTBFTEF-UKRRQHHQSA-N 0 3 321.421 2.041 50 30 DEEAHN C=C(C)CN1CCC(NC(=O)Nc2ccc(N(C)C)nc2)CC1 ZINC000069658696 402236924 /nfs/dbraw/zinc/23/69/24/402236924.db2.gz BOJKSDXRGYREHJ-UHFFFAOYSA-N 0 3 317.437 2.310 50 30 DEEAHN COc1ccc(-c2c(C#N)c(N)nc3c2CN(C)CC3)cc1OC ZINC000018222891 274103486 /nfs/dbraw/zinc/10/34/86/274103486.db2.gz ISZGXSVHELKOIV-UHFFFAOYSA-N 0 3 324.384 2.208 50 30 DEEAHN C#CCN1CCC(C(=O)N[C@@H](C)Cc2ccccc2F)CC1 ZINC000058290621 518269386 /nfs/dbraw/zinc/26/93/86/518269386.db2.gz PONHMXIQGSOWIN-AWEZNQCLSA-N 0 3 302.393 2.218 50 30 DEEAHN C=CCOC[C@@H](O)CN(CCCOC)Cc1ccccc1F ZINC000036096282 518984799 /nfs/dbraw/zinc/98/47/99/518984799.db2.gz LTDHRBZEYPSMRE-INIZCTEOSA-N 0 3 311.397 2.228 50 30 DEEAHN CO[C@@H](C(=O)NCC1(N2CCCCC2)CCOCC1)C1CC1 ZINC000328588958 563929759 /nfs/dbraw/zinc/92/97/59/563929759.db2.gz VDCKZLMAJVKGSY-OAHLLOKOSA-N 0 3 310.438 2.403 50 30 DEEAHN CCOc1cccc(C(=O)C(C#N)C(=O)Nc2ccccn2)c1 ZINC000104055580 539437310 /nfs/dbraw/zinc/43/73/10/539437310.db2.gz GSTWFXVFPFMCNN-CQSZACIVSA-N 0 3 309.325 2.441 50 30 DEEAHN CC(C)n1cc(C#N)c(NC(=O)N2C[C@H]3CCCN3C[C@H]2C)n1 ZINC000093092472 193203565 /nfs/dbraw/zinc/20/35/65/193203565.db2.gz TYFWFOQHCYAQQP-TZMCWYRMSA-N 0 3 316.409 2.036 50 30 DEEAHN C=CC[C@@H]1C=CC[C@@H](CC=C)N1C(=O)CN1CCCN(C)CC1 ZINC000065395550 184335223 /nfs/dbraw/zinc/33/52/23/184335223.db2.gz MTVFIIXIVCDYIJ-QZTJIDSGSA-N 0 3 317.477 2.302 50 30 DEEAHN Cc1noc(C)c1CN1CC[C@H](CNc2ccc(C#N)cn2)C1 ZINC000065512243 184357608 /nfs/dbraw/zinc/35/76/08/184357608.db2.gz AHRJAVQYGDOKHQ-OAHLLOKOSA-N 0 3 311.389 2.492 50 30 DEEAHN Nc1c(-c2nc3ccccc3[nH]2)c(O)cn1-c1cccc(F)c1 ZINC000005009259 401728272 /nfs/dbraw/zinc/72/82/72/401728272.db2.gz VQLQIJORNISWEI-UHFFFAOYSA-N 0 3 308.316 2.419 50 30 DEEAHN CN(CC#CCC(O)(c1ccccc1)c1ccccc1)CCO ZINC000006546299 401731639 /nfs/dbraw/zinc/73/16/39/401731639.db2.gz PBFHUYOPSYOOOF-UHFFFAOYSA-N 0 3 309.409 2.240 50 30 DEEAHN C=CCN1CCC(NC(=O)N(C)[C@@H](C)c2cccnc2)CC1 ZINC000071882569 401691616 /nfs/dbraw/zinc/69/16/16/401691616.db2.gz HXADZJUFZHKTBB-AWEZNQCLSA-N 0 3 302.422 2.434 50 30 DEEAHN c1nnc2ccc(N=NC3CCN(Cc4ccccc4)CC3)nn12 ZINC000000550011 401701221 /nfs/dbraw/zinc/70/12/21/401701221.db2.gz CFJDDWPPQTYMLG-UHFFFAOYSA-N 0 3 321.388 2.188 50 30 DEEAHN CN(C)CCN(Cc1cccc(C#N)c1)C(=O)c1cccc(O)c1 ZINC000097236561 402119090 /nfs/dbraw/zinc/11/90/90/402119090.db2.gz LZAXUENPCCQHRK-UHFFFAOYSA-N 0 3 323.396 2.468 50 30 DEEAHN N#CC(C(=O)Nc1ncccn1)C(=O)c1coc2ccccc12 ZINC000101974715 424847450 /nfs/dbraw/zinc/84/74/50/424847450.db2.gz YXJAKSANVSMDOJ-NSHDSACASA-N 0 3 306.281 2.184 50 30 DEEAHN Cc1oc(NC(=O)CN[C@H](C)[C@H](C)n2cccn2)c(C#N)c1C ZINC000084061182 539392491 /nfs/dbraw/zinc/39/24/91/539392491.db2.gz HPUGSLZKSIMFJI-NEPJUHHUSA-N 0 3 315.377 2.142 50 30 DEEAHN CNc1cc(N2CCC[C@H]2CNCc2ccc(C#N)cc2)ncn1 ZINC000072276610 191098777 /nfs/dbraw/zinc/09/87/77/191098777.db2.gz RXLROIGDBISPLO-INIZCTEOSA-N 0 3 322.416 2.149 50 30 DEEAHN CC12CN3CC(CN(C1)CC3)C2=NN=Cc1ccc(Cl)cc1 ZINC000000993544 353990614 /nfs/dbraw/zinc/99/06/14/353990614.db2.gz FNCVLORTOQACTM-UHFFFAOYSA-N 0 3 316.836 2.382 50 30 DEEAHN Cc1[nH]c(CN2CCC3(CC2)CCNC(=O)CC3)cc1C#N ZINC000584888290 357326330 /nfs/dbraw/zinc/32/63/30/357326330.db2.gz WEALYFKPYXFEHW-UHFFFAOYSA-N 0 3 300.406 2.077 50 30 DEEAHN C[C@@](C#N)(NC(=O)CN(C[C@@H]1CCCO1)C1CCCC1)C1CC1 ZINC000089368577 401943310 /nfs/dbraw/zinc/94/33/10/401943310.db2.gz ONLLNZBSUUKRFP-WMZOPIPTSA-N 0 3 319.449 2.218 50 30 DEEAHN CN(C)C[C@@H](c1ccccc1)N(C)C(=O)c1cc(C#N)cn1C ZINC000215328304 402282223 /nfs/dbraw/zinc/28/22/23/402282223.db2.gz CJUJJPBATDSPKD-KRWDZBQOSA-N 0 3 310.401 2.272 50 30 DEEAHN C=CCOC[C@@H](O)CN(CCOC)Cc1cc(C)ccc1C ZINC000036097365 518985697 /nfs/dbraw/zinc/98/56/97/518985697.db2.gz NCYYBEGYROOPJZ-SFHVURJKSA-N 0 3 307.434 2.315 50 30 DEEAHN CN1C[C@H](NC(=O)CC2OCCCO2)[C@H](c2ccccc2)C1 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