smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCN1CCC(NC(=O)N[C@H]2CCCC[C@H]2SC)CC1 ZINC000095399914 185353919 /nfs/dbraw/zinc/35/39/19/185353919.db2.gz QDTQSKMZUAPDIA-LSDHHAIUSA-N 0 3 311.495 2.610 50 30 DFEAHN CNC(=O)[C@H](Cc1ccccc1)NC[C@H]1CCO[C@@H]1C(C)C ZINC000328623409 398566338 /nfs/dbraw/zinc/56/63/38/398566338.db2.gz JCBAKJCUUBCPES-IXDOHACOSA-N 0 3 304.434 2.835 50 30 DFEAHN C[C@@H](OCC1CC1)C(=O)NC[C@@H]1CCN(C)[C@H]1c1cccnc1 ZINC000328636838 398569100 /nfs/dbraw/zinc/56/91/00/398569100.db2.gz VRPRLLWUTAIVFE-COXVUDFISA-N 0 3 317.433 2.846 50 30 DFEAHN CCS[C@@H]1CC[C@H](N(C)CC(=O)N[C@](C)(C#N)C(C)C)C1 ZINC000110642175 398722291 /nfs/dbraw/zinc/72/22/91/398722291.db2.gz NUYVRXUXXPDSAB-SQWLQELKSA-N 0 3 311.495 2.647 50 30 DFEAHN C=CCN(CC=C)c1nc2ccccc2nc1C(C#N)C(=O)OC ZINC000004898138 181170090 /nfs/dbraw/zinc/17/00/90/181170090.db2.gz RDXSGELVNNNSDX-CYBMUJFWSA-N 0 3 322.368 2.588 50 30 DFEAHN CN(C)CCN(C(=O)Nc1ccc(C#N)cc1)C1CCCC1 ZINC000075572654 398811206 /nfs/dbraw/zinc/81/12/06/398811206.db2.gz ZUPBYSMCMYMAPH-UHFFFAOYSA-N 0 3 300.406 2.896 50 30 DFEAHN C#CCOC[C@H](O)CN(Cc1ccc(F)cc1F)[C@@H](C)CC ZINC000169678899 398997226 /nfs/dbraw/zinc/99/72/26/398997226.db2.gz PTPIWXXXWKNMNX-XJKSGUPXSA-N 0 3 311.372 2.576 50 30 DFEAHN C[C@@H]1CN(Cc2ccc(C#N)cc2)CC[C@@]1(O)C1CCOCC1 ZINC000091445137 193057284 /nfs/dbraw/zinc/05/72/84/193057284.db2.gz YLJRCOAJPHKOTO-BEFAXECRSA-N 0 3 314.429 2.558 50 30 DFEAHN COCCn1ccnc1[C@@H]1CCCN(Cc2cccc(C#N)c2)C1 ZINC000091587258 193076193 /nfs/dbraw/zinc/07/61/93/193076193.db2.gz UKUHIILVPNBVMZ-GOSISDBHSA-N 0 3 324.428 2.781 50 30 DFEAHN N#Cc1ccc(CN2CCN(C3Cc4ccccc4C3)CC2)cc1 ZINC000214983236 201448320 /nfs/dbraw/zinc/44/83/20/201448320.db2.gz XNBDVLGQYBYYLP-UHFFFAOYSA-N 0 3 317.436 2.843 50 30 DFEAHN CCOc1ccc(C(=O)C(C#N)c2nc3ccccc3[nH]2)cn1 ZINC000093243015 193220733 /nfs/dbraw/zinc/22/07/33/193220733.db2.gz VENGIQMNMFLBBT-LBPRGKRZSA-N 0 3 306.325 2.847 50 30 DFEAHN N#Cc1nc(/C=C/c2ccc(Cl)cc2)oc1N1CCNCC1 ZINC000021799571 182290790 /nfs/dbraw/zinc/29/07/90/182290790.db2.gz UMJFRJXTSRGIOF-ZZXKWVIFSA-N 0 3 314.776 2.780 50 30 DFEAHN N#Cc1cccc(CN[C@@H](CN2CCOCC2)c2ccccc2)c1 ZINC000022817953 182336218 /nfs/dbraw/zinc/33/62/18/182336218.db2.gz BNDQKNGRBJMFHW-FQEVSTJZSA-N 0 3 321.424 2.721 50 30 DFEAHN N#Cc1cccc(CNC[C@@H]2CN(Cc3ccccc3)CCO2)c1 ZINC000011049313 257253983 /nfs/dbraw/zinc/25/39/83/257253983.db2.gz JGZBBQLVJISWLC-HXUWFJFHSA-N 0 3 321.424 2.549 50 30 DFEAHN CN1CC[C@@H](CNC(=O)C[C@H]2CCCCO2)[C@@H]1c1cccnc1 ZINC000328635140 257263203 /nfs/dbraw/zinc/26/32/03/257263203.db2.gz UOJFRMCLYYDYJK-JZXOWHBKSA-N 0 3 317.433 2.990 50 30 DFEAHN CN1CC[C@@H](CNC(=O)N[C@H]2C=CCCC2)[C@@H]1c1cccnc1 ZINC000328638422 257263791 /nfs/dbraw/zinc/26/37/91/257263791.db2.gz WIVYIWXHYKOAHD-ULQDDVLXSA-N 0 3 314.433 2.687 50 30 DFEAHN C=C(C)COc1ccccc1CN1CC[C@@H](C(=O)NCC)C1 ZINC000055327954 425893031 /nfs/dbraw/zinc/89/30/31/425893031.db2.gz YQTUJFDFMBHXHJ-MRXNPFEDSA-N 0 3 302.418 2.600 50 30 DFEAHN N#Cc1cccc(C(=O)NCCCN2CCc3ccccc3C2)c1 ZINC000032399333 425838613 /nfs/dbraw/zinc/83/86/13/425838613.db2.gz OFAIIGNNGCNJOP-UHFFFAOYSA-N 0 3 319.408 2.736 50 30 DFEAHN COC(=O)c1cccc(C(=O)C(C#N)c2nc3ccccc3[nH]2)c1 ZINC000048813204 425877604 /nfs/dbraw/zinc/87/76/04/425877604.db2.gz CGRMMOQYVLRSEC-CYBMUJFWSA-N 0 3 319.320 2.840 50 30 DFEAHN C#CCN1CCC(C(=O)Nc2cccc(Br)c2)CC1 ZINC000048963101 425878024 /nfs/dbraw/zinc/87/80/24/425878024.db2.gz RFBAHXIYTPMHMI-UHFFFAOYSA-N 0 3 321.218 2.733 50 30 DFEAHN C=C(C)CN1CCC(NC(=O)Nc2ccc3c(c2)CCO3)CC1 ZINC000071880036 425998606 /nfs/dbraw/zinc/99/86/06/425998606.db2.gz IQNRSQRFXAJAKW-UHFFFAOYSA-N 0 3 315.417 2.784 50 30 DFEAHN N#Cc1nc2c(c(N3CCNCC3)c1-c1ccccc1)CCCC2 ZINC000075283771 426068650 /nfs/dbraw/zinc/06/86/50/426068650.db2.gz PVUUMCFGYNZBLL-UHFFFAOYSA-N 0 3 318.424 2.909 50 30 DFEAHN COc1ccc(C#N)cc1CN1CCC[C@@H](Cc2nccn2C)C1 ZINC000090003616 426323639 /nfs/dbraw/zinc/32/36/39/426323639.db2.gz URZHCTXPPMWFHG-INIZCTEOSA-N 0 3 324.428 2.755 50 30 DFEAHN C#CCOc1ccc(NC(=O)N(C)[C@@H]2CCN(C)[C@H](C)C2)cc1 ZINC000096434748 426423907 /nfs/dbraw/zinc/42/39/07/426423907.db2.gz IKTLSZDSUUJPLZ-GDBMZVCRSA-N 0 3 315.417 2.645 50 30 DFEAHN CC(C)NC(=O)C(C#N)C(=O)[C@H]1C[C@H]1c1cccc(Cl)c1 ZINC000241961306 426718795 /nfs/dbraw/zinc/71/87/95/426718795.db2.gz URGUIBOKPACGET-MELADBBJSA-N 0 3 304.777 2.677 50 30 DFEAHN C[C@H](c1cccc(C#N)c1)N1CCOCC2(CCOCC2)C1 ZINC000190016472 427000030 /nfs/dbraw/zinc/00/00/30/427000030.db2.gz UQOOQTRULZDDFY-OAHLLOKOSA-N 0 3 300.402 2.748 50 30 DFEAHN Cc1c2c(n3c4ccccc4nc3c1C#N)N(CCN(C)C)CC2 ZINC000004170429 301016044 /nfs/dbraw/zinc/01/60/44/301016044.db2.gz DJFHXCQDOPXQJX-UHFFFAOYSA-N 0 3 319.412 2.592 50 30 DFEAHN COc1ccccc1[C@@H](O)CNC1CC(C#N)(c2ccccc2)C1 ZINC000126115893 337415336 /nfs/dbraw/zinc/41/53/36/337415336.db2.gz KHNGWGJGOADTGK-IPCDKGFNSA-N 0 3 322.408 2.942 50 30 DFEAHN C=CCn1cc(CNCCn2nc(C)c(CC)c2C)c(C)n1 ZINC000055324829 519281038 /nfs/dbraw/zinc/28/10/38/519281038.db2.gz TTXSDAWRUBXYNJ-UHFFFAOYSA-N 0 3 301.438 2.543 50 30 DFEAHN C[C@@H](C#N)CN(C)C(=O)[C@@H]1CCCN(Cc2cccc(F)c2)C1 ZINC000058328709 526235167 /nfs/dbraw/zinc/23/51/67/526235167.db2.gz IFGDOGWWJWUJHQ-GOEBONIOSA-N 0 3 317.408 2.656 50 30 DFEAHN CCn1cc([C@H]2OCCC[C@@H]2NCc2cc(C#N)cs2)cn1 ZINC000328622302 231253401 /nfs/dbraw/zinc/25/34/01/231253401.db2.gz BBXXLNVCKAYWBQ-JKSUJKDBSA-N 0 3 316.430 2.846 50 30 DFEAHN Cc1ncsc1CCN(C)CCOc1cccc(C#N)c1 ZINC000095399444 185353793 /nfs/dbraw/zinc/35/37/93/185353793.db2.gz BEDRDJZUMNJDAT-UHFFFAOYSA-N 0 3 301.415 2.877 50 30 DFEAHN CC(=O)N[C@]1(c2noc(C)n2)CCN(C[C@@H]2CC=CCC2)C1 ZINC000328623126 398565916 /nfs/dbraw/zinc/56/59/16/398565916.db2.gz IWVRRNJAWBSDRG-GDBMZVCRSA-N 0 3 304.394 2.612 50 30 DFEAHN N#Cc1cccnc1N[C@@H]1CCCN(C2Cc3ccccc3C2)C1 ZINC000072426680 191162073 /nfs/dbraw/zinc/16/20/73/191162073.db2.gz LVAFDJVYISUHGX-GOSISDBHSA-N 0 3 318.424 2.997 50 30 DFEAHN C#CCOC[C@H](O)CN(Cc1ccc(F)cc1F)[C@H](C)CC ZINC000105750610 398694405 /nfs/dbraw/zinc/69/44/05/398694405.db2.gz PTPIWXXXWKNMNX-CZUORRHYSA-N 0 3 311.372 2.576 50 30 DFEAHN N#Cc1cccc(Cl)c1N1CCCN(C2CCOCC2)CC1 ZINC000078294911 283206567 /nfs/dbraw/zinc/20/65/67/283206567.db2.gz RMFVCINGMBAUOT-UHFFFAOYSA-N 0 3 319.836 2.903 50 30 DFEAHN CC(=O)N1CCC([C@H]2CCN(Cc3ccccc3C#N)C2)CC1 ZINC000169781492 399000866 /nfs/dbraw/zinc/00/08/66/399000866.db2.gz OUDJECJRPDAZQZ-IBGZPJMESA-N 0 3 311.429 2.639 50 30 DFEAHN Cc1ccc(-n2nnnc2C(C#N)C(=O)c2ccc(F)cc2)cc1 ZINC000016311432 182039713 /nfs/dbraw/zinc/03/97/13/182039713.db2.gz TVPBWVHVIXFVBP-HNNXBMFYSA-N 0 3 321.315 2.600 50 30 DFEAHN CCOc1ccccc1-c1c(C#N)c(N)nc2c1CN(C)CC2 ZINC000018241829 182100996 /nfs/dbraw/zinc/10/09/96/182100996.db2.gz FBPQUBQBXNJHET-UHFFFAOYSA-N 0 3 308.385 2.589 50 30 DFEAHN OCCC#Cc1ccc(CN[C@@H]2COc3ccccc3C2)cc1 ZINC000020598502 182236581 /nfs/dbraw/zinc/23/65/81/182236581.db2.gz HNLHVEMZWRNYFD-IBGZPJMESA-N 0 3 307.393 2.514 50 30 DFEAHN Cc1nnc(NC[C@H](c2cccs2)N(C)C)c(C#N)c1C ZINC000024053563 182373856 /nfs/dbraw/zinc/37/38/56/182373856.db2.gz RQFCVNCSCJMEDI-CYBMUJFWSA-N 0 3 301.419 2.741 50 30 DFEAHN C#CCN1CCC(C(=O)N[C@@H](c2ccccc2)C(F)(F)F)CC1 ZINC000058290644 184100700 /nfs/dbraw/zinc/10/07/00/184100700.db2.gz KMGMXSFSUYYXRW-HNNXBMFYSA-N 0 3 324.346 2.751 50 30 DFEAHN Cc1ncc(CN2CC[C@@H](CNc3ncccc3C#N)C2)s1 ZINC000065496826 184355149 /nfs/dbraw/zinc/35/51/49/184355149.db2.gz GZJJFCYMYJYTIE-ZDUSSCGKSA-N 0 3 313.430 2.652 50 30 DFEAHN COc1ccccc1N1CC[C@H](NCc2cccc(C#N)c2)C1 ZINC000154417266 196964272 /nfs/dbraw/zinc/96/42/72/196964272.db2.gz ZLEFUXINXNNETR-KRWDZBQOSA-N 0 3 307.397 2.935 50 30 DFEAHN C[C@H](CNC(=O)Nc1ccc(C#N)cc1)N1CCCC[C@H]1C ZINC000252452561 256610967 /nfs/dbraw/zinc/61/09/67/256610967.db2.gz OWVLSYWOKFDDNO-ZIAGYGMSSA-N 0 3 300.406 2.943 50 30 DFEAHN CCCCOC[C@H]1C[C@@H](CC#CCN2CCCCC2)C(=O)O1 ZINC000001844061 257260631 /nfs/dbraw/zinc/26/06/31/257260631.db2.gz QQCMENZGCLCHOB-IAGOWNOFSA-N 0 3 307.434 2.614 50 30 DFEAHN CCCCOC[C@@H]1C[C@H](CC#CCN2CCCCC2)C(=O)O1 ZINC000001844066 257260733 /nfs/dbraw/zinc/26/07/33/257260733.db2.gz QQCMENZGCLCHOB-IRXDYDNUSA-N 0 3 307.434 2.614 50 30 DFEAHN CCCCCNC(=N)NN=Cc1c[nH]c2ccc(OC)cc12 ZINC000011676968 425710444 /nfs/dbraw/zinc/71/04/44/425710444.db2.gz IKBKZGMPCYNSLU-JAIQZWGSSA-N 0 3 301.394 2.815 50 30 in-vitro DFEAHN CCCc1ccc(C(=O)C(C#N)C(=O)Nc2ccccn2)cc1 ZINC000103332638 425944072 /nfs/dbraw/zinc/94/40/72/425944072.db2.gz GOHPWIOORCDPBF-HNNXBMFYSA-N 0 3 307.353 2.995 50 30 DFEAHN Cc1nc(C)n(C[C@@H]2CCCN(Cc3cccc(C#N)c3)C2)n1 ZINC000069816869 425960572 /nfs/dbraw/zinc/96/05/72/425960572.db2.gz BQQHSOVVAMAPNP-GOSISDBHSA-N 0 3 309.417 2.679 50 30 DFEAHN C=CCN1CCC(NC(=O)Nc2ccc([N+](=O)[O-])c(C)c2)CC1 ZINC000170598167 426139033 /nfs/dbraw/zinc/13/90/33/426139033.db2.gz HFCSTIGVTWHHSA-UHFFFAOYSA-N 0 3 318.377 2.675 50 30 DFEAHN N#Cc1csc(CNCCOc2ccc3c(c2)OCO3)c1 ZINC000089807660 426310410 /nfs/dbraw/zinc/31/04/10/426310410.db2.gz DWUAVHVTPLWKOR-UHFFFAOYSA-N 0 3 302.355 2.517 50 30 DFEAHN C#CCN1CCC(C(=O)N[C@@H]2CCC[C@@H](C(F)(F)F)C2)CC1 ZINC000098093046 426477708 /nfs/dbraw/zinc/47/77/08/426477708.db2.gz ISOASUMFEPOLEE-ZIAGYGMSSA-N 0 3 316.367 2.569 50 30 DFEAHN COc1cccc([C@@H]2CC(=O)C=C(NCCCN(C)C)C2)c1 ZINC000100151361 426481244 /nfs/dbraw/zinc/48/12/44/426481244.db2.gz HCAJVWAJRMSAJN-HNNXBMFYSA-N 0 3 302.418 2.567 50 30 DFEAHN COc1ccc(CN2CCCN(c3cccc(C#N)n3)CC2)cc1 ZINC000242317051 426720190 /nfs/dbraw/zinc/72/01/90/426720190.db2.gz YWXYVBMCLMAKQP-UHFFFAOYSA-N 0 3 322.412 2.674 50 30 DFEAHN COc1ccc([C@H](CN(C)C)NCc2ccc(C#N)cc2)cc1 ZINC000284100980 427133209 /nfs/dbraw/zinc/13/32/09/427133209.db2.gz SAKIHASZNZVGEW-IBGZPJMESA-N 0 3 309.413 2.959 50 30 DFEAHN C#CCOC[C@@H](O)CN(CCC(C)C)Cc1ccccc1F ZINC000036096352 518297984 /nfs/dbraw/zinc/29/79/84/518297984.db2.gz BPVFNYLRYBVPAJ-KRWDZBQOSA-N 0 3 307.409 2.685 50 30 DFEAHN C#CCOc1ccccc1CNC[C@H]1COc2ccccc2O1 ZINC000025261874 518332605 /nfs/dbraw/zinc/33/26/05/518332605.db2.gz OEMRXMWZSISQTB-INIZCTEOSA-N 0 3 309.365 2.628 50 30 DFEAHN CCOC(=O)c1[nH]c2ccc(OC)cc2c1/N=C(\C)N(C)C ZINC000004141751 181078599 /nfs/dbraw/zinc/07/85/99/181078599.db2.gz KACPVPHSNRBVEH-LICLKQGHSA-N 0 3 303.362 2.965 50 30 DFEAHN C=CCOc1ccc(CN2CC[C@@]3(CCOC3)C2)cc1OC ZINC000093820406 193313396 /nfs/dbraw/zinc/31/33/96/193313396.db2.gz QPPQTQVNIGMDRU-GOSISDBHSA-N 0 3 303.402 2.872 50 30 DFEAHN C=CCOc1c(Cl)cc(CNCCN(C)C)cc1OCC ZINC000020406695 182215388 /nfs/dbraw/zinc/21/53/88/182215388.db2.gz JGIUFLGVIWGDRA-UHFFFAOYSA-N 0 3 312.841 2.955 50 30 DFEAHN CC(C)N1CCN(c2ccc(C(=O)O[C@H](C)CC#N)cc2)CC1 ZINC000096004896 256551343 /nfs/dbraw/zinc/55/13/43/256551343.db2.gz JCXNHUTXJJNOPE-OAHLLOKOSA-N 0 3 315.417 2.676 50 30 DFEAHN N#CC(Cc1ccc(Br)cc1C(F)(F)F)C(N)=O ZINC000390822281 257230818 /nfs/dbraw/zinc/23/08/18/257230818.db2.gz WZUHMARTGGWPRV-ZETCQYMHSA-N 0 3 321.096 2.635 50 30 DFEAHN O=C(N[C@H](CO)CN1CCCCC1)C1CCC(F)(F)CC1 ZINC000328591705 257265975 /nfs/dbraw/zinc/26/59/75/257265975.db2.gz UUQJHYXJDZCOLY-ZDUSSCGKSA-N 0 3 304.381 2.615 50 30 DFEAHN C[C@@H](c1cccc(C#N)c1)N1CCOCC2(CCOCC2)C1 ZINC000190016453 287142284 /nfs/dbraw/zinc/14/22/84/287142284.db2.gz UQOOQTRULZDDFY-HNNXBMFYSA-N 0 3 300.402 2.748 50 30 DFEAHN C=CCc1cc(CN2CCC(=O)NC[C@@H]2C)ccc1OCC ZINC000055227448 425892750 /nfs/dbraw/zinc/89/27/50/425892750.db2.gz AZZSPTMMEMZYNX-AWEZNQCLSA-N 0 3 302.418 2.524 50 30 DFEAHN C=CCc1cc(CN2CCC(c3nnc[nH]3)CC2)ccc1OC ZINC000670460106 544044473 /nfs/dbraw/zinc/04/44/73/544044473.db2.gz IDHKFQPLQZRODC-UHFFFAOYSA-N 0 3 312.417 2.921 50 30 DFEAHN N#CC(Cc1cccc2[nH]ccc21)C(=O)NCc1cccnc1 ZINC000061719087 425899423 /nfs/dbraw/zinc/89/94/23/425899423.db2.gz CHSFBBMTVURUEC-HNNXBMFYSA-N 0 3 304.353 2.562 50 30 DFEAHN COc1cccc(/C=C/c2nc(C#N)c(NCCN(C)C)o2)c1 ZINC000008374229 425667174 /nfs/dbraw/zinc/66/71/74/425667174.db2.gz DNTPXLDGAWDRAG-BQYQJAHWSA-N 0 3 312.373 2.699 50 30 aggregator DFEAHN N#Cc1cccc(CN(C[C@H]2CCCO2)C[C@@H]2CCCO2)c1 ZINC000047774870 425872012 /nfs/dbraw/zinc/87/20/12/425872012.db2.gz CZYWILRSUADAOU-HDICACEKSA-N 0 3 300.402 2.718 50 30 DFEAHN CC(C)(C)n1cc(C#N)c2cc(CNCCn3ccnc3)cnc21 ZINC000048353675 425875008 /nfs/dbraw/zinc/87/50/08/425875008.db2.gz RNRNMBFQPQOONJ-UHFFFAOYSA-N 0 3 322.416 2.649 50 30 DFEAHN COc1cc(OC)cc(C(=O)C(C#N)C(=O)Nc2ccccc2)c1 ZINC000103504220 425951394 /nfs/dbraw/zinc/95/13/94/425951394.db2.gz TXNJZOYYRBXNOA-INIZCTEOSA-N 0 3 324.336 2.665 50 30 DFEAHN N#CC(C(=O)CCc1ccccc1Cl)C(=O)N1CCCC1 ZINC000103502758 425951582 /nfs/dbraw/zinc/95/15/82/425951582.db2.gz FQHZZQGONBMGLF-ZDUSSCGKSA-N 0 3 304.777 2.604 50 30 DFEAHN CC(C)NC(=O)C(C#N)C(=O)[C@@H]1C[C@@H]1c1cccc(Cl)c1 ZINC000103726907 425953273 /nfs/dbraw/zinc/95/32/73/425953273.db2.gz URGUIBOKPACGET-MGPQQGTHSA-N 0 3 304.777 2.677 50 30 DFEAHN C=CCC[C@@H](CN1CCSCC1)Oc1ccc(C#N)cn1 ZINC000072439275 426015557 /nfs/dbraw/zinc/01/55/57/426015557.db2.gz RXTQCRIJWZKJAR-HNNXBMFYSA-N 0 3 303.431 2.716 50 30 DFEAHN Cc1nnc(NC[C@@H](c2cccs2)N(C)C)c(C#N)c1C ZINC000095947961 426376307 /nfs/dbraw/zinc/37/63/07/426376307.db2.gz RQFCVNCSCJMEDI-ZDUSSCGKSA-N 0 3 301.419 2.741 50 30 DFEAHN CC(C)[C@@H](CCO)NCc1ccc(C#N)cc1Br ZINC000097096334 426448866 /nfs/dbraw/zinc/44/88/66/426448866.db2.gz FBMSRLKXKUHSRF-CQSZACIVSA-N 0 3 311.223 2.817 50 30 DFEAHN CCO[C@@H]1C[C@@H](O)C12CCN([C@H](C)c1cccc(C#N)c1)CC2 ZINC000249081363 427084804 /nfs/dbraw/zinc/08/48/04/427084804.db2.gz ACTWXTFGLIFAMR-ZTFGCOKTSA-N 0 3 314.429 2.871 50 30 DFEAHN C[N@@H+]1CCCC[C@H]1CCC(=O)NCc1nnc(C(F)(F)F)[n-]1 ZINC000329400696 427107932 /nfs/dbraw/zinc/10/79/32/427107932.db2.gz XWNMIKCNIMUXHL-VIFPVBQESA-N 0 3 319.331 2.545 50 30 DFEAHN C[N@H+]1CCCC[C@H]1CCC(=O)NCc1nnc(C(F)(F)F)[n-]1 ZINC000329400696 427107936 /nfs/dbraw/zinc/10/79/36/427107936.db2.gz XWNMIKCNIMUXHL-VIFPVBQESA-N 0 3 319.331 2.545 50 30 DFEAHN C[N@@H+]1CCCC[C@H]1CCC(=O)NCc1n[n-]c(C(F)(F)F)n1 ZINC000329400696 427107941 /nfs/dbraw/zinc/10/79/41/427107941.db2.gz 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2.576 50 30 DFEAHN CN(C)CCN(Cc1ccco1)c1ccc(Cl)c(C#N)n1 ZINC000095413858 185358187 /nfs/dbraw/zinc/35/81/87/185358187.db2.gz SGMHIMZMKDAKPW-UHFFFAOYSA-N 0 3 304.781 2.768 50 30 DFEAHN N#C[C@H](NC(=O)[C@@H](C1CC1)N1CCCC1)c1ccc(Cl)cc1 ZINC000097135180 185413565 /nfs/dbraw/zinc/41/35/65/185413565.db2.gz YVXFATJFMFVVSO-JKSUJKDBSA-N 0 3 317.820 2.895 50 30 DFEAHN N#Cc1ccc(OCCCN2CCC[C@@H](c3cc[nH]n3)C2)cc1 ZINC000072270699 191093918 /nfs/dbraw/zinc/09/39/18/191093918.db2.gz OONBIZZJKBZBBI-MRXNPFEDSA-N 0 3 310.401 2.930 50 30 DFEAHN N#Cc1ccc(C[C@@H]2CC[C@H](CN3CCSCC3)O2)cc1 ZINC000072423043 191158423 /nfs/dbraw/zinc/15/84/23/191158423.db2.gz WETUSUDLBVQGTI-DLBZAZTESA-N 0 3 302.443 2.697 50 30 DFEAHN CN1CCC[C@H](CNc2nccnc2C#N)[C@H]1c1cccs1 ZINC000110627415 398722332 /nfs/dbraw/zinc/72/23/32/398722332.db2.gz IPGBCWNIXGKCEN-DOMZBBRYSA-N 0 3 313.430 2.905 50 30 DFEAHN C=CCN(CC=C)c1nc2ccccc2nc1C(C#N)C(=O)OC ZINC000004898136 181170079 /nfs/dbraw/zinc/17/00/79/181170079.db2.gz RDXSGELVNNNSDX-ZDUSSCGKSA-N 0 3 322.368 2.588 50 30 DFEAHN N#Cc1ccc(CN2CCC3(CCC(=O)N(C4CC4)C3)CC2)cc1 ZINC000091895793 193124405 /nfs/dbraw/zinc/12/44/05/193124405.db2.gz HQJPDDDSCPHTTL-UHFFFAOYSA-N 0 3 323.440 2.925 50 30 DFEAHN CC(C)n1cc([C@@H]2CN(Cc3cccc(C#N)c3)C[C@H]2CO)cn1 ZINC000284696857 218137613 /nfs/dbraw/zinc/13/76/13/218137613.db2.gz SXHYSADZOBYDMV-OALUTQOASA-N 0 3 324.428 2.544 50 30 DFEAHN CCN(CC(=O)NC[C@@H]1CCN(C)[C@H]1c1cccnc1)C1CC1 ZINC000328637986 257263321 /nfs/dbraw/zinc/26/33/21/257263321.db2.gz WFHSFJPIJBSIPR-YJBOKZPZSA-N 0 3 316.449 2.515 50 30 DFEAHN CC(=O)Nc1ccn([C@H]2CCN(CCOc3ccccc3)C2)n1 ZINC000328631081 257263440 /nfs/dbraw/zinc/26/34/40/257263440.db2.gz QOGMACVIGXAEDD-HNNXBMFYSA-N 0 3 314.389 2.817 50 30 DFEAHN CC[C@H](C)OCC(=O)NC[C@@H]1CCN(C)[C@H]1c1cccnc1 ZINC000328635715 257263673 /nfs/dbraw/zinc/26/36/73/257263673.db2.gz UXPRGRLYGQTHJS-QRTARXTBSA-N 0 3 305.422 2.846 50 30 DFEAHN C[C@@H](C(=O)NC1CCCC1)N1CCC(Cc2ncc[nH]2)CC1 ZINC000328592323 257265354 /nfs/dbraw/zinc/26/53/54/257265354.db2.gz BHSYOKGCIAKUCF-ZDUSSCGKSA-N 0 3 304.438 2.952 50 30 DFEAHN O=C(N[C@@H](CO)CN1CCCCC1)C1CCC(F)(F)CC1 ZINC000328591704 257265714 /nfs/dbraw/zinc/26/57/14/257265714.db2.gz UUQJHYXJDZCOLY-CYBMUJFWSA-N 0 3 304.381 2.615 50 30 DFEAHN Cc1noc([C@H]2CCCN(CCOc3cccc(C#N)c3)C2)n1 ZINC000052863670 425886058 /nfs/dbraw/zinc/88/60/58/425886058.db2.gz ZJRUKVLZAFOYMJ-HNNXBMFYSA-N 0 3 312.373 2.508 50 30 DFEAHN C=CCNc1ccccc1C(=O)N(C)C[C@@H]1CCCCN1C ZINC000055131528 425891950 /nfs/dbraw/zinc/89/19/50/425891950.db2.gz CKTYEEPGPYWMQM-HNNXBMFYSA-N 0 3 301.434 2.841 50 30 DFEAHN CC1(C#N)CCN([C@@H]2CCC(=O)N(Cc3ccccc3)C2)CC1 ZINC000670437465 544040210 /nfs/dbraw/zinc/04/02/10/544040210.db2.gz ZLHYJRNKWHOVSS-QGZVFWFLSA-N 0 3 311.429 2.803 50 30 DFEAHN CCN1CCN(c2ccc(Nc3ccc(C#N)cn3)cc2)CC1 ZINC000057882548 425897239 /nfs/dbraw/zinc/89/72/39/425897239.db2.gz KZXHMDZEKLFLQK-UHFFFAOYSA-N 0 3 307.401 2.839 50 30 DFEAHN C=CCOc1ccc(Br)cc1CNC(C)(C)CO ZINC000002861389 425604959 /nfs/dbraw/zinc/60/49/59/425604959.db2.gz AHDQOWDZFHOSJK-UHFFFAOYSA-N 0 3 314.223 2.874 50 30 DFEAHN CCc1nc(C#N)c(NC[C@@H](c2ccc(OC)cc2)N(C)C)o1 ZINC000027792998 425818299 /nfs/dbraw/zinc/81/82/99/425818299.db2.gz QPXPBRPQGQPNNB-HNNXBMFYSA-N 0 3 314.389 2.832 50 30 DFEAHN CC(C)[C@H](C)NC(=O)C1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000069418735 425938478 /nfs/dbraw/zinc/93/84/78/425938478.db2.gz HXCGJMDKNAHEOE-HNNXBMFYSA-N 0 3 313.445 2.931 50 30 DFEAHN CC[C@H](C)[C@@H](C)N(CC(=O)N(CCC#N)CCC#N)C1CC1 ZINC000069484261 425941707 /nfs/dbraw/zinc/94/17/07/425941707.db2.gz AHCIFKKENZLTDD-LSDHHAIUSA-N 0 3 304.438 2.541 50 30 DFEAHN N#Cc1ccc(OC[C@@H](O)CN2CC[C@@H](c3ccccc3)C2)cc1 ZINC000069519897 425944427 /nfs/dbraw/zinc/94/44/27/425944427.db2.gz GFSBHAKNBLJFIT-MOPGFXCFSA-N 0 3 322.408 2.787 50 30 DFEAHN CN1CCC[C@@H](CNc2nccnc2C#N)[C@H]1c1ccccc1 ZINC000108079699 426009705 /nfs/dbraw/zinc/00/97/05/426009705.db2.gz JSCGZYBYJPYEGO-DOTOQJQBSA-N 0 3 307.401 2.843 50 30 DFEAHN COCc1nccc([C@@H]2CCCN(Cc3cccc(C#N)c3)C2)n1 ZINC000089420463 426290664 /nfs/dbraw/zinc/29/06/64/426290664.db2.gz XUWYMMVNNUCNCR-QGZVFWFLSA-N 0 3 322.412 2.874 50 30 DFEAHN C[C@H](NCc1ccnc(-n2ccnc2)c1)c1cccc(C#N)c1 ZINC000095987837 426383553 /nfs/dbraw/zinc/38/35/53/426383553.db2.gz KECACXHFWSZDCQ-AWEZNQCLSA-N 0 3 303.369 2.990 50 30 DFEAHN Cn1cc(CN2CCC[C@H](CCO)C2)c(-c2ccc(C#N)cc2)n1 ZINC000095995505 426385997 /nfs/dbraw/zinc/38/59/97/426385997.db2.gz OMABYVKMPGEQAZ-MRXNPFEDSA-N 0 3 324.428 2.553 50 30 DFEAHN N#Cc1ccc(OC[C@H](O)CN2CC[C@@H](c3ccccc3)C2)cc1 ZINC000229720670 426639478 /nfs/dbraw/zinc/63/94/78/426639478.db2.gz GFSBHAKNBLJFIT-RTBURBONSA-N 0 3 322.408 2.787 50 30 DFEAHN CC(C)[C@](C)(C#N)NC(=O)CN[C@H]1CCC[C@@H]1c1ccccc1 ZINC000097103538 280503727 /nfs/dbraw/zinc/50/37/27/280503727.db2.gz FURCEIDBIVWQCG-AOIWGVFYSA-N 0 3 313.445 2.967 50 30 DFEAHN CN(CCC#N)C(=O)CCN1CCC[C@@H]1c1cccc(F)c1 ZINC000089340310 332066719 /nfs/dbraw/zinc/06/67/19/332066719.db2.gz 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