smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCN(CCN1CCOCC1)C1CC1 ZINC000357556987 136210574 /nfs/dbraw/zinc/21/05/74/136210574.db2.gz XFVQAJPJKQJBGB-UHFFFAOYSA-N 0 3 210.321 0.969 20 30 BCEDHN Cc1n[nH]cc1CN(C)C(=O)C(C)C#N ZINC000602172291 349459636 /nfs/dbraw/zinc/45/96/36/349459636.db2.gz JGMCPXHNSBUOLZ-ZETCQYMHSA-N 0 3 206.249 0.836 20 30 BCEDHN C=CCn1cc(CNC(=O)[C@H](N)C2CCC2)nn1 ZINC000424207090 398176626 /nfs/dbraw/zinc/17/66/26/398176626.db2.gz IKVICGDJKFUEHS-LLVKDONJSA-N 0 3 249.318 0.208 20 30 BCEDHN C=C(C)[C@@H](CO)N1CCN(CC)[C@H](C)C1 ZINC000649396029 398197844 /nfs/dbraw/zinc/19/78/44/398197844.db2.gz SUFXROIKDPHYKU-VXGBXAGGSA-N 0 3 212.337 0.949 20 30 BCEDHN C=CCN(C)C[C@H](O)CN1C[C@H](C)O[C@@H](C)C1 ZINC000494685157 538927241 /nfs/dbraw/zinc/92/72/41/538927241.db2.gz ILFOXKAMZXXHJM-AVGNSLFASA-N 0 3 242.363 0.574 20 30 BCEDHN CN1CC[C@H](CNc2cc(C#N)ncn2)C1 ZINC000258804975 349518497 /nfs/dbraw/zinc/51/84/97/349518497.db2.gz MMBPRXRNTXJEEO-SECBINFHSA-N 0 3 217.276 0.712 20 30 BCEDHN C=CCNC(=O)CN(CCO)[C@@H]1CC[C@@H](C)C1 ZINC000429793802 398225204 /nfs/dbraw/zinc/22/52/04/398225204.db2.gz WKDPSVDKUJTLFH-VXGBXAGGSA-N 0 3 240.347 0.772 20 30 BCEDHN C=CCNC(=O)CN(CCO)[C@H]1CC[C@H](C)C1 ZINC000429793800 398225410 /nfs/dbraw/zinc/22/54/10/398225410.db2.gz WKDPSVDKUJTLFH-RYUDHWBXSA-N 0 3 240.347 0.772 20 30 BCEDHN C=C[C@H](CO)NC(=O)NC[C@H](N)c1ccccc1 ZINC000418442832 192036230 /nfs/dbraw/zinc/03/62/30/192036230.db2.gz FFPMKMXVHLUEGO-NEPJUHHUSA-N 0 3 249.314 0.533 20 30 BCEDHN C=CC[C@@H](CO)NCc1cc(C#N)n(C)c1 ZINC000191593781 136228564 /nfs/dbraw/zinc/22/85/64/136228564.db2.gz IVPRHYRGBZUWID-NSHDSACASA-N 0 3 219.288 0.923 20 30 BCEDHN C=C[C@@H](C(=O)OC)N(C)C[C@@H]1CCCN1C ZINC000301052033 349556267 /nfs/dbraw/zinc/55/62/67/349556267.db2.gz VJQPJOVJUWXRDZ-QWRGUYRKSA-N 0 3 226.320 0.740 20 30 BCEDHN C=CCNC(=O)CN1C[C@H](C)N(CC)C[C@@H]1C ZINC000346191643 136233891 /nfs/dbraw/zinc/23/38/91/136233891.db2.gz OLBXYAAZNSBXJV-RYUDHWBXSA-N 0 3 239.363 0.703 20 30 BCEDHN C=C[C@@](C)(CC)C(=O)NC[C@]1(O)CCN(C)C1 ZINC000442821045 398269330 /nfs/dbraw/zinc/26/93/30/398269330.db2.gz LSXHANOJBAKJCR-QWHCGFSZSA-N 0 3 240.347 0.772 20 30 BCEDHN CCN[C@H](C)C(=O)N1CC[C@](C)(C#N)C1 ZINC000602536415 349603905 /nfs/dbraw/zinc/60/39/05/349603905.db2.gz SVGYHEHHMPVNHH-MWLCHTKSSA-N 0 3 209.293 0.747 20 30 BCEDHN N#CC1(C(=O)N2CC[C@@H](F)[C@H](N)C2)CCC1 ZINC000602536640 349603919 /nfs/dbraw/zinc/60/39/19/349603919.db2.gz VUFGMRRFIKNXJG-RKDXNWHRSA-N 0 3 225.267 0.578 20 30 BCEDHN C=CCC[C@@H](CO)NC[C@H](O)C(F)(F)F ZINC000320993753 342749049 /nfs/dbraw/zinc/74/90/49/342749049.db2.gz JOBXHCWUXNRPPM-YUMQZZPRSA-N 0 3 227.226 0.826 20 30 BCEDHN C=C[C@@](C)(O)C(=O)N(C)[C@@H]1CCN(C(C)C)C1 ZINC000616156952 398279795 /nfs/dbraw/zinc/27/97/95/398279795.db2.gz QLTSEYAKCVNSAK-DGCLKSJQSA-N 0 3 240.347 0.865 20 30 BCEDHN C=C[C@@](C)(O)C(=O)N(C)C[C@H]1CCCN1C ZINC000616384518 342749773 /nfs/dbraw/zinc/74/97/73/342749773.db2.gz RYACBIPKYPSMES-ZYHUDNBSSA-N 0 3 226.320 0.476 20 30 BCEDHN C[C@@H](C(=O)NCC#N)N1[C@H](C)CC[C@H]1C ZINC000126512125 398283904 /nfs/dbraw/zinc/28/39/04/398283904.db2.gz YEPYVLHBUYNSNL-BBBLOLIVSA-N 0 3 209.293 0.887 20 30 BCEDHN C=C[C@H](O)C(=O)N(C)C[C@@H]1CCCN1C ZINC000616386577 342751518 /nfs/dbraw/zinc/75/15/18/342751518.db2.gz XDZAYUGSPVXOOD-UWVGGRQHSA-N 0 3 212.293 0.086 20 30 BCEDHN C[C@@H](CC#N)N(C)C(=O)[C@@H]1CNCCC1(F)F ZINC000602594468 349619585 /nfs/dbraw/zinc/61/95/85/349619585.db2.gz XGYBXCXLNKYXTK-IUCAKERBSA-N 0 3 245.273 0.992 20 30 BCEDHN CC(C)C[C@H](C#N)NC(=O)[C@H]1CCN(C)C1 ZINC000260196777 349625508 /nfs/dbraw/zinc/62/55/08/349625508.db2.gz VESBJUKESSGVLE-WDEREUQCSA-N 0 3 223.320 0.993 20 30 BCEDHN C=C[C@H](O)C(=O)N1CC[C@@H](N2CCCC2)C1 ZINC000668008319 488183165 /nfs/dbraw/zinc/18/31/65/488183165.db2.gz TYJQHXTTXDNEMP-MNOVXSKESA-N 0 3 224.304 0.230 20 30 BCEDHN C[C@@H]1C[C@H](NC(=O)[C@@H](N)CCCC#N)[C@@H](C)O1 ZINC000602599773 349645788 /nfs/dbraw/zinc/64/57/88/349645788.db2.gz RHAVHVWWCHZHGH-ZNSHCXBVSA-N 0 3 239.319 0.690 20 30 BCEDHN CN1CC[C@H](CNc2ncncc2C#N)C1 ZINC000304501409 259335300 /nfs/dbraw/zinc/33/53/00/259335300.db2.gz VNASQSLQHVRMEI-SECBINFHSA-N 0 3 217.276 0.712 20 30 BCEDHN C[C@H](CC1(C#N)CCOCC1)NCc1c[nH]nn1 ZINC000602713469 349705600 /nfs/dbraw/zinc/70/56/00/349705600.db2.gz BPINCMCHBMSSPC-SNVBAGLBSA-N 0 3 249.318 0.993 20 30 BCEDHN C[C@@H](CCC#N)CN1CCN(C)C[C@@H]1CO ZINC000602716387 349707152 /nfs/dbraw/zinc/70/71/52/349707152.db2.gz UQANKPHSLDLLFU-NWDGAFQWSA-N 0 3 225.336 0.535 20 30 BCEDHN C[C@H](CCC#N)CN1CCN(C)C[C@H]1CO ZINC000602716386 349707565 /nfs/dbraw/zinc/70/75/65/349707565.db2.gz UQANKPHSLDLLFU-NEPJUHHUSA-N 0 3 225.336 0.535 20 30 BCEDHN N#CCC1(CN2CCC(NC(N)=O)CC2)CC1 ZINC000602777267 349743670 /nfs/dbraw/zinc/74/36/70/349743670.db2.gz CSRFAPSBDJLCAI-UHFFFAOYSA-N 0 3 236.319 0.813 20 30 BCEDHN CC#CCN1CCN(C(=O)[C@H]2CCCN2C)CC1 ZINC000162559050 349748171 /nfs/dbraw/zinc/74/81/71/349748171.db2.gz QIKPYMVBACWNHT-CYBMUJFWSA-N 0 3 249.358 0.248 20 30 BCEDHN C[C@H](CO)CN1C[C@@H](C)N(CC#N)[C@H](C)C1 ZINC000602854452 349787880 /nfs/dbraw/zinc/78/78/80/349787880.db2.gz PJHSKSONOZQWET-QJPTWQEYSA-N 0 3 225.336 0.533 20 30 BCEDHN C[C@H](O)CCN1C[C@@H](C)N(CC#N)[C@H](C)C1 ZINC000602849770 349784347 /nfs/dbraw/zinc/78/43/47/349784347.db2.gz NQHZEXOBJBMECZ-UTUOFQBUSA-N 0 3 225.336 0.675 20 30 BCEDHN C[C@@H](CO)CN1C[C@@H](C)N(CC#N)[C@@H](C)C1 ZINC000602854455 349787750 /nfs/dbraw/zinc/78/77/50/349787750.db2.gz PJHSKSONOZQWET-UTUOFQBUSA-N 0 3 225.336 0.533 20 30 BCEDHN C[C@H]1CCCN(CC(=O)NCC#N)[C@H]1C ZINC000246688451 362024015 /nfs/dbraw/zinc/02/40/15/362024015.db2.gz KCEMOODHTDGBMY-UWVGGRQHSA-N 0 3 209.293 0.747 20 30 BCEDHN C=CCNC(=O)C(C)S(=O)(=O)CCCC ZINC000359691468 136267405 /nfs/dbraw/zinc/26/74/05/136267405.db2.gz AMMOKMCOLYUUEF-SECBINFHSA-N 0 3 233.333 0.892 20 30 BCEDHN COc1ccc(CNC(=O)C(C)C#N)c(OC)n1 ZINC000359711172 136267568 /nfs/dbraw/zinc/26/75/68/136267568.db2.gz NCXHIEAAPMBINN-MRVPVSSYSA-N 0 3 249.270 0.875 20 30 BCEDHN C=CCCCn1cc(Cn2cc(CN)cn2)nn1 ZINC000640936420 362074261 /nfs/dbraw/zinc/07/42/61/362074261.db2.gz WQTMHEJOHBCCRA-UHFFFAOYSA-N 0 3 246.318 0.948 20 30 BCEDHN C=CCC[C@H](O)CN(CCO)[C@@H]1CCO[C@@H]1C ZINC000361580912 136268622 /nfs/dbraw/zinc/26/86/22/136268622.db2.gz DGXCUMKHUNCWJJ-FRRDWIJNSA-N 0 3 243.347 0.785 20 30 BCEDHN C=C(Cl)CNC(=O)[C@H]1C[C@H](F)CN1 ZINC000262158029 187233669 /nfs/dbraw/zinc/23/36/69/187233669.db2.gz SDGGBRXYEZXQJW-NKWVEPMBSA-N 0 3 206.648 0.555 20 30 BCEDHN C=C(C)CC[N@@H+]1CCC[C@@]2(C1)NC(=O)[N-]C2=O ZINC000279083282 187240759 /nfs/dbraw/zinc/24/07/59/187240759.db2.gz OHQCDBAFFMNDII-LBPRGKRZSA-N 0 3 237.303 0.627 20 30 BCEDHN C=C(C)CC[N@H+]1CCC[C@@]2(C1)NC(=O)[N-]C2=O ZINC000279083282 187240761 /nfs/dbraw/zinc/24/07/61/187240761.db2.gz OHQCDBAFFMNDII-LBPRGKRZSA-N 0 3 237.303 0.627 20 30 BCEDHN C[C@H](O)CCN(C)CCOCCC#N ZINC000339005539 136271195 /nfs/dbraw/zinc/27/11/95/136271195.db2.gz RJTPNMSMHMXASA-JTQLQIEISA-N 0 3 200.282 0.619 20 30 BCEDHN C[C@H]1COCCN(CCOCCC#N)C1 ZINC000339052001 136271366 /nfs/dbraw/zinc/27/13/66/136271366.db2.gz IVNUGHKQARCMLT-LLVKDONJSA-N 0 3 212.293 0.885 20 30 BCEDHN C[C@@H](CN(C)C)NC(=O)C1(C#N)CC(C)C1 ZINC000168790238 343210409 /nfs/dbraw/zinc/21/04/09/343210409.db2.gz OBJUAJXHZZIKOY-YZRBJQDESA-N 0 3 223.320 0.993 20 30 BCEDHN C[C@@H](C#N)NC(=O)CN1[C@H](C)CC[C@@H]1C ZINC000340437543 136289731 /nfs/dbraw/zinc/28/97/31/136289731.db2.gz VXYVERKQXDWMMV-LPEHRKFASA-N 0 3 209.293 0.887 20 30 BCEDHN C=CCN(CCOC)C[C@@H](O)CC1(O)CCC1 ZINC000625367577 343260616 /nfs/dbraw/zinc/26/06/16/343260616.db2.gz IDMPUCCFEGBNRU-LBPRGKRZSA-N 0 3 243.347 0.787 20 30 BCEDHN C=CCN(C)C[C@@H](O)COC[C@@H]1CCCO1 ZINC000127157868 343263918 /nfs/dbraw/zinc/26/39/18/343263918.db2.gz GEXJOFNZPVRNMT-NEPJUHHUSA-N 0 3 229.320 0.661 20 30 BCEDHN C=CCCn1cc(CN(C)CCN(C)C)nn1 ZINC000668156064 488210819 /nfs/dbraw/zinc/21/08/19/488210819.db2.gz HDOAEWVSMNDWPY-UHFFFAOYSA-N 0 3 237.351 0.848 20 30 BCEDHN CN1CC[C@@H](C(=O)N[C@]2(C#N)CCSC2)C1 ZINC000609200995 343369892 /nfs/dbraw/zinc/36/98/92/343369892.db2.gz INFDZGHWKAWABQ-KOLCDFICSA-N 0 3 239.344 0.454 20 30 BCEDHN C=C[C@@](C)(O)C(=O)N1CCC[C@H]2CN(C)C[C@H]21 ZINC000616420584 343429795 /nfs/dbraw/zinc/42/97/95/343429795.db2.gz NJRQNYOQKWPMBF-DMDPSCGWSA-N 0 3 238.331 0.476 20 30 BCEDHN C[C@@H](CC#N)N(C)C(=O)C[C@H]1CNCCO1 ZINC000085620144 346939917 /nfs/dbraw/zinc/93/99/17/346939917.db2.gz MNFXXIHYVWMUNE-UWVGGRQHSA-N 0 3 225.292 0.125 20 30 BCEDHN O=C(N[C@H]1CCc2nc[nH]c2C1)N1CCC1 ZINC000329600565 136366466 /nfs/dbraw/zinc/36/64/66/136366466.db2.gz KEFLJIQSMVIQPQ-QMMMGPOBSA-N 0 3 220.276 0.887 20 30 BCEDHN O=C(N[C@H]1CCc2[nH]cnc2C1)N1CCC1 ZINC000329600565 136366467 /nfs/dbraw/zinc/36/64/67/136366467.db2.gz KEFLJIQSMVIQPQ-QMMMGPOBSA-N 0 3 220.276 0.887 20 30 BCEDHN C=CCC[C@@H](O)CN1CCN(C)C[C@H]1C ZINC000351606144 136369918 /nfs/dbraw/zinc/36/99/18/136369918.db2.gz ARFBWMXLHUXJAN-VXGBXAGGSA-N 0 3 212.337 0.949 20 30 BCEDHN C=CCOCCN[C@@H](C(N)=O)C(C)(C)C ZINC000292880849 136375906 /nfs/dbraw/zinc/37/59/06/136375906.db2.gz UCNSZHBVHIYWKP-VIFPVBQESA-N 0 3 214.309 0.679 20 30 BCEDHN N#CCCC[C@@H](N)C(=O)N[C@H]1CCSC1 ZINC000562965702 323049248 /nfs/dbraw/zinc/04/92/48/323049248.db2.gz UJJKOIRUMBDMBH-DTWKUNHWSA-N 0 3 227.333 0.629 20 30 BCEDHN C=C[C@H](O)C(=O)N(C)CCN1CCCCC1 ZINC000616567444 343510901 /nfs/dbraw/zinc/51/09/01/343510901.db2.gz PZZOBPUUXFCJRJ-NSHDSACASA-N 0 3 226.320 0.478 20 30 BCEDHN N#Cc1ccc(CN2CCC[C@](O)(CO)C2)cc1 ZINC000313696840 259363668 /nfs/dbraw/zinc/36/36/68/259363668.db2.gz YIWXYPQKCZCUJM-CQSZACIVSA-N 0 3 246.310 0.877 20 30 BCEDHN CCC(C#N)C(=O)N1CCC[C@@H]1C(=O)OC ZINC000044822734 187267766 /nfs/dbraw/zinc/26/77/66/187267766.db2.gz VBONLROPEXEXIW-DTWKUNHWSA-N 0 3 224.260 0.700 20 30 BCEDHN C=CCOCCNC(=O)[C@@H](N)CCSC ZINC000379834721 343636784 /nfs/dbraw/zinc/63/67/84/343636784.db2.gz ZLGLLCWNURSQTF-VIFPVBQESA-N 0 3 232.349 0.386 20 30 BCEDHN C=CCOCCNC(=O)[C@H](N)CCSC ZINC000379834717 343636833 /nfs/dbraw/zinc/63/68/33/343636833.db2.gz ZLGLLCWNURSQTF-SECBINFHSA-N 0 3 232.349 0.386 20 30 BCEDHN CO[C@H]1CN(CCCC#N)[C@](C)(CO)C1 ZINC000602963606 349826240 /nfs/dbraw/zinc/82/62/40/349826240.db2.gz HGBLQSFMAJPVFC-MNOVXSKESA-N 0 3 212.293 0.762 20 30 BCEDHN CO[C@H]1CN(CCCC#N)[C@@](C)(CO)C1 ZINC000602963605 349826484 /nfs/dbraw/zinc/82/64/84/349826484.db2.gz HGBLQSFMAJPVFC-GHMZBOCLSA-N 0 3 212.293 0.762 20 30 BCEDHN N#Cc1ncn(CC[NH2+]Cc2ccccc2[O-])n1 ZINC000285404815 187345203 /nfs/dbraw/zinc/34/52/03/187345203.db2.gz FLPMYGQKNAFFIE-UHFFFAOYSA-N 0 3 243.270 0.645 20 30 BCEDHN C=CCNC(=O)N1CC[C@@H](N2CC=CC2)C1 ZINC000173928060 343697775 /nfs/dbraw/zinc/69/77/75/343697775.db2.gz WHDZOXWAQDXAPD-LLVKDONJSA-N 0 3 221.304 0.828 20 30 BCEDHN CN(CCC#N)C(=O)[C@@H]1CCCN1C1CC1 ZINC000495107146 529867753 /nfs/dbraw/zinc/86/77/53/529867753.db2.gz YHGKOMKIRVIFCM-NSHDSACASA-N 0 3 221.304 0.985 20 30 BCEDHN C=C(C)CN(CC)C(=O)NC[C@H]1CNCCO1 ZINC000418754229 192066653 /nfs/dbraw/zinc/06/66/53/192066653.db2.gz AWHKIOBDZQCVAW-LLVKDONJSA-N 0 3 241.335 0.582 20 30 BCEDHN CC[C@H](CO)NCc1cccc(C#N)n1 ZINC000602503216 343871950 /nfs/dbraw/zinc/87/19/50/343871950.db2.gz OVZNARIPWWBJKV-SECBINFHSA-N 0 3 205.261 0.814 20 30 BCEDHN COCCN(CCCCC#N)[C@H](C)C(N)=O ZINC000106312734 347009540 /nfs/dbraw/zinc/00/95/40/347009540.db2.gz CKJKEBLKDBJBSK-SNVBAGLBSA-N 0 3 227.308 0.502 20 30 BCEDHN C=CCNC(=O)CN(C)[C@@]1(CO)CC[C@H](C)C1 ZINC000187948289 259371791 /nfs/dbraw/zinc/37/17/91/259371791.db2.gz CZOQPBVNWYXPII-AAEUAGOBSA-N 0 3 240.347 0.772 20 30 BCEDHN C[C@H](C#N)C(=O)N(C)C[C@H]1CCCN1C ZINC000092630729 343960316 /nfs/dbraw/zinc/96/03/16/343960316.db2.gz QKCFNTLZZVURIL-NXEZZACHSA-N 0 3 209.293 0.699 20 30 BCEDHN C#CCN(C)CCCNC(=O)N(CC)CC ZINC000293815643 344181798 /nfs/dbraw/zinc/18/17/98/344181798.db2.gz OOQFIDWGAGOCBO-UHFFFAOYSA-N 0 3 225.336 0.993 20 30 BCEDHN C=C[C@@H]1OCCC[C@H]1NCc1n[nH]c(C)n1 ZINC000580038116 344186517 /nfs/dbraw/zinc/18/65/17/344186517.db2.gz UURRKTQQKOTEQD-ZJUUUORDSA-N 0 3 222.292 0.936 20 30 BCEDHN CN(C)C[C@@H](CO)NC(=O)c1cccc(C#N)c1 ZINC000588863787 344195799 /nfs/dbraw/zinc/19/57/99/344195799.db2.gz OQWASBBDIDIJEB-LBPRGKRZSA-N 0 3 247.298 0.211 20 30 BCEDHN C#CCN(C)CCCNC(=O)[C@H]1CCCO1 ZINC000293887605 344263665 /nfs/dbraw/zinc/26/36/65/344263665.db2.gz DFIIZGQUWLYSJO-LLVKDONJSA-N 0 3 224.304 0.237 20 30 BCEDHN Cc1cc(CNC[C@@H](O)CC2(C#N)CC2)n[nH]1 ZINC000600729696 344364042 /nfs/dbraw/zinc/36/40/42/344364042.db2.gz ZTMPOXZLUFBNKC-NSHDSACASA-N 0 3 234.303 0.863 20 30 BCEDHN Cc1cc(CNC[C@@H](O)CC2(C#N)CC2)[nH]n1 ZINC000600729696 344364044 /nfs/dbraw/zinc/36/40/44/344364044.db2.gz ZTMPOXZLUFBNKC-NSHDSACASA-N 0 3 234.303 0.863 20 30 BCEDHN CC1(C)CN(c2cc(C#N)ncn2)CCN1 ZINC000380551452 344419510 /nfs/dbraw/zinc/41/95/10/344419510.db2.gz JZHDJJFTVDDYFX-UHFFFAOYSA-N 0 3 217.276 0.536 20 30 BCEDHN C[C@@H]1[C@H](N[C@H]2CC[C@@H](C#N)C2)CCS1(=O)=O ZINC000381494503 344512884 /nfs/dbraw/zinc/51/28/84/344512884.db2.gz ZSWGVNNZDNHRIA-CHWFTXMASA-N 0 3 242.344 0.844 20 30 BCEDHN C[C@@H]1[C@H](N[C@H]2CC[C@H](C#N)C2)CCS1(=O)=O ZINC000381494506 344512890 /nfs/dbraw/zinc/51/28/90/344512890.db2.gz ZSWGVNNZDNHRIA-VPOLOUISSA-N 0 3 242.344 0.844 20 30 BCEDHN COCCCN(C)CCNC(=O)C(C)(C)C#N ZINC000152329434 344520796 /nfs/dbraw/zinc/52/07/96/344520796.db2.gz QMSUXBSMZVACHK-UHFFFAOYSA-N 0 3 241.335 0.621 20 30 BCEDHN CC(C#N)C(=O)N(C)Cc1cnn(C)c1 ZINC000044824617 344551080 /nfs/dbraw/zinc/55/10/80/344551080.db2.gz GLVGMRYWLIBEIU-MRVPVSSYSA-N 0 3 206.249 0.538 20 30 BCEDHN COC(=O)[C@@H](C)CN(C)C(=O)C(C)C#N ZINC000044827168 344552015 /nfs/dbraw/zinc/55/20/15/344552015.db2.gz ZFRTVESBNPXHKY-SFYZADRCSA-N 0 3 212.249 0.414 20 30 BCEDHN C=CC1CCN(C(=O)CNCCOC)CC1 ZINC000237146496 344651250 /nfs/dbraw/zinc/65/12/50/344651250.db2.gz XAHYRQZOCGGTTR-UHFFFAOYSA-N 0 3 226.320 0.647 20 30 BCEDHN N=C(N)Nc1nc([C@@H]2CCCOC2)cs1 ZINC000183877771 259378594 /nfs/dbraw/zinc/37/85/94/259378594.db2.gz DXDWZFURTCQSND-ZCFIWIBFSA-N 0 3 226.305 0.942 20 30 BCEDHN C=CCNC(=O)CN[C@H]1[C@@H](C)[C@H](C)O[C@H]1C ZINC000625974321 344638249 /nfs/dbraw/zinc/63/82/49/344638249.db2.gz XTVPIIBQWYBGDY-GMOBBJLQSA-N 0 3 226.320 0.690 20 30 BCEDHN N#CCNC(=O)CN1CCC[C@@H]1C1CC1 ZINC000609417793 344722559 /nfs/dbraw/zinc/72/25/59/344722559.db2.gz YTZVGPVMLWMQCO-SNVBAGLBSA-N 0 3 207.277 0.501 20 30 BCEDHN C=CCCCN(CCOC)[C@H](C)C(N)=O ZINC000117880888 344759553 /nfs/dbraw/zinc/75/95/53/344759553.db2.gz MTXQMSJELUSCPP-SNVBAGLBSA-N 0 3 214.309 0.775 20 30 BCEDHN CC[C@H](CO)N1CCN(CCCC#N)CC1 ZINC000075957196 344788997 /nfs/dbraw/zinc/78/89/97/344788997.db2.gz RMZTUNOYXSGBMZ-GFCCVEGCSA-N 0 3 225.336 0.679 20 30 BCEDHN C=CCCO[C@@H](C)C(=O)N1CCCNCC1 ZINC000237571038 344856752 /nfs/dbraw/zinc/85/67/52/344856752.db2.gz TWIYMFSLVMUBJR-NSHDSACASA-N 0 3 226.320 0.790 20 30 BCEDHN C=CCCN1CCC(NS(=O)(=O)NC)CC1 ZINC000408242904 344879768 /nfs/dbraw/zinc/87/97/68/344879768.db2.gz ZODDQFDMIOZVJI-UHFFFAOYSA-N 0 3 247.364 0.081 20 30 BCEDHN C[C@@]1(C(N)=O)CCN(Cc2ccnc(C#N)c2)C1 ZINC000235382773 344899118 /nfs/dbraw/zinc/89/91/18/344899118.db2.gz ANGOKCVBGYQFSQ-CYBMUJFWSA-N 0 3 244.298 0.651 20 30 BCEDHN C=CCC[C@@H](O)CN1CCNC(=O)C[C@@H]1C ZINC000363491186 344961294 /nfs/dbraw/zinc/96/12/94/344961294.db2.gz SWPVSZLNKYDKJW-WDEREUQCSA-N 0 3 226.320 0.524 20 30 BCEDHN C[C@@H](CC#N)NC(=O)c1ccn(CCN(C)C)n1 ZINC000579729867 345171533 /nfs/dbraw/zinc/17/15/33/345171533.db2.gz OHNWQCPEZNUHKK-JTQLQIEISA-N 0 3 249.318 0.477 20 30 BCEDHN C=CCNC(=O)[C@]1(N)[C@H]2CCCO[C@@H]2C1(C)C ZINC000228889086 345413299 /nfs/dbraw/zinc/41/32/99/345413299.db2.gz RAWTVJDSPDDXOT-OUJBWJOFSA-N 0 3 238.331 0.821 20 30 BCEDHN CCN(C[C@@H](C)C#N)C(=O)C(C)S(C)(=O)=O ZINC000134488988 345414207 /nfs/dbraw/zinc/41/42/07/345414207.db2.gz DKYHOEZJGGKYTF-DTWKUNHWSA-N 0 3 246.332 0.428 20 30 BCEDHN C=CCN1CCC(NC(=O)[C@H]2C[C@@H](O)C2)CC1 ZINC000635530865 345464342 /nfs/dbraw/zinc/46/43/42/345464342.db2.gz LKFAEPZZNQQFFO-KLPPZKSPSA-N 0 3 238.331 0.524 20 30 BCEDHN C#CCN1CCN(C(=O)CN2CCC[C@H]2C)CC1 ZINC000081396375 345472313 /nfs/dbraw/zinc/47/23/13/345472313.db2.gz RNPNPQXOBYTXSE-CYBMUJFWSA-N 0 3 249.358 0.248 20 30 BCEDHN CN(C)CCOc1cc(C(=O)NCC#N)ccn1 ZINC000136770499 345546063 /nfs/dbraw/zinc/54/60/63/345546063.db2.gz NNUFENQKTVMKND-UHFFFAOYSA-N 0 3 248.286 0.275 20 30 BCEDHN N#CCCc1cn(CCN2CCCC2)nn1 ZINC000600977449 345597579 /nfs/dbraw/zinc/59/75/79/345597579.db2.gz HBXQELMAGZHZMJ-UHFFFAOYSA-N 0 3 219.292 0.830 20 30 BCEDHN C=CCN[C@H]1CCO[C@H]1c1nc(C)no1 ZINC000626145228 345753954 /nfs/dbraw/zinc/75/39/54/345753954.db2.gz IXEGJHWKKQRNMF-DTWKUNHWSA-N 0 3 209.249 0.984 20 30 BCEDHN C=CCNC(=O)[C@H](C)N[C@@H](COC)C(C)C ZINC000083399487 323096379 /nfs/dbraw/zinc/09/63/79/323096379.db2.gz PQSHXTBIQIEMTK-QWRGUYRKSA-N 0 3 228.336 0.938 20 30 BCEDHN N#Cc1cc(CN2CC[C@H](CC(N)=O)C2)ccn1 ZINC000588977896 345837088 /nfs/dbraw/zinc/83/70/88/345837088.db2.gz WVIQLXAYURCRBV-LLVKDONJSA-N 0 3 244.298 0.651 20 30 BCEDHN COC(=O)COC[C@H](C)NCC1(CC#N)CC1 ZINC000449303177 201863161 /nfs/dbraw/zinc/86/31/61/201863161.db2.gz XOMDZQOHVXZQIG-JTQLQIEISA-N 0 3 240.303 0.848 20 30 BCEDHN C[C@@H](CC#N)NC(=O)c1cnn(CCN(C)C)c1 ZINC000601022984 345999056 /nfs/dbraw/zinc/99/90/56/345999056.db2.gz UVMFDKSLSPCBDG-JTQLQIEISA-N 0 3 249.318 0.477 20 30 BCEDHN COCCN(CCO)CCC(C)(C)C#N ZINC000162747879 346032337 /nfs/dbraw/zinc/03/23/37/346032337.db2.gz BGFBAIXJVSIOOM-UHFFFAOYSA-N 0 3 214.309 0.867 20 30 BCEDHN Cc1cnn(C)c1CNC1CCN(CC#N)CC1 ZINC000586776918 346102758 /nfs/dbraw/zinc/10/27/58/346102758.db2.gz SYLAHBLETXKPPR-UHFFFAOYSA-N 0 3 247.346 0.806 20 30 BCEDHN C#CCN(C)CCCNc1nccc(C#N)n1 ZINC000294888554 346314832 /nfs/dbraw/zinc/31/48/32/346314832.db2.gz GSWIUYLKYZQOKB-UHFFFAOYSA-N 0 3 229.287 0.715 20 30 BCEDHN CC#CC[C@H](CO)NCc1c[nH]nc1C ZINC000641768815 362707579 /nfs/dbraw/zinc/70/75/79/362707579.db2.gz JCMGOBUSPDCHKB-LLVKDONJSA-N 0 3 207.277 0.582 20 30 BCEDHN CC#CC[C@H](CO)NCc1cn(C)nc1C ZINC000641767910 362698495 /nfs/dbraw/zinc/69/84/95/362698495.db2.gz SELKYWPQXKLZAL-GFCCVEGCSA-N 0 3 221.304 0.592 20 30 BCEDHN CC#CC[C@@H](CO)NCc1ccc(OC)nc1 ZINC000641768319 362706275 /nfs/dbraw/zinc/70/62/75/362706275.db2.gz ZGKVKYSINRQIPM-LBPRGKRZSA-N 0 3 234.299 0.954 20 30 BCEDHN Cn1nnnc1CCN[C@@H]1CC[C@H](C#N)C1 ZINC000381825155 346511827 /nfs/dbraw/zinc/51/18/27/346511827.db2.gz MCPSUYIUPKYIBD-DTWKUNHWSA-N 0 3 220.280 0.034 20 30 BCEDHN CCN(CC#N)C(=O)c1ccn(CCN(C)C)n1 ZINC000580092366 346521845 /nfs/dbraw/zinc/52/18/45/346521845.db2.gz FBGDJUWSLRHXNZ-UHFFFAOYSA-N 0 3 249.318 0.430 20 30 BCEDHN C=C[C@H](C(=O)OC)N(C)C[C@@H]1CCCN1C ZINC000301052034 346574659 /nfs/dbraw/zinc/57/46/59/346574659.db2.gz VJQPJOVJUWXRDZ-WDEREUQCSA-N 0 3 226.320 0.740 20 30 BCEDHN CO[C@@H]1COC[C@H]1N[C@H]1CC[C@@H](C#N)C1 ZINC000580189280 346638373 /nfs/dbraw/zinc/63/83/73/346638373.db2.gz LEAORCJULOVUDL-LMLFDSFASA-N 0 3 210.277 0.682 20 30 BCEDHN C[C@H](C#N)C(=O)N(C)[C@@H]1CCCN(C)C1 ZINC000053246066 346729324 /nfs/dbraw/zinc/72/93/24/346729324.db2.gz ZOTSHQDMZYUIIF-NXEZZACHSA-N 0 3 209.293 0.699 20 30 BCEDHN C[C@@H]1CN(c2cncc(C#N)n2)CCN1 ZINC000401470665 346727934 /nfs/dbraw/zinc/72/79/34/346727934.db2.gz YVTLLVFTDQWGOX-MRVPVSSYSA-N 0 3 203.249 0.146 20 30 BCEDHN C[C@H]1CN(c2cncc(C#N)n2)CCN1 ZINC000401470667 346728123 /nfs/dbraw/zinc/72/81/23/346728123.db2.gz YVTLLVFTDQWGOX-QMMMGPOBSA-N 0 3 203.249 0.146 20 30 BCEDHN C[C@@H](C#N)C(=O)N(C)[C@H]1CCCN(C)C1 ZINC000053246067 346729707 /nfs/dbraw/zinc/72/97/07/346729707.db2.gz ZOTSHQDMZYUIIF-UWVGGRQHSA-N 0 3 209.293 0.699 20 30 BCEDHN CN(C[C@@H](O)CN1CC[C@@](F)(C#N)C1)C1CC1 ZINC000589261615 346682188 /nfs/dbraw/zinc/68/21/88/346682188.db2.gz CTYZDJFIJLKVRQ-VXGBXAGGSA-N 0 3 241.310 0.379 20 30 BCEDHN Cc1c[nH]nc1CNC1CCN(CC#N)CC1 ZINC000589311417 346689997 /nfs/dbraw/zinc/68/99/97/346689997.db2.gz DSGUGJKYULTWAS-UHFFFAOYSA-N 0 3 233.319 0.796 20 30 BCEDHN CN1CCC[C@@H]1CNC(=O)c1cccc(C#N)n1 ZINC000589335567 346692141 /nfs/dbraw/zinc/69/21/41/346692141.db2.gz OYSKFYWOAPDVED-LLVKDONJSA-N 0 3 244.298 0.777 20 30 BCEDHN CN1C[C@@H]2CCN(C(=O)CCCC#N)[C@@H]2C1 ZINC000590046963 346767832 /nfs/dbraw/zinc/76/78/32/346767832.db2.gz QAULENGIVLPYHE-WDEREUQCSA-N 0 3 221.304 0.843 20 30 BCEDHN COCCN(C[C@H](C)CCC#N)[C@H](C)C(N)=O ZINC000589820462 346738557 /nfs/dbraw/zinc/73/85/57/346738557.db2.gz QRXBAMVTHWTJPG-GHMZBOCLSA-N 0 3 241.335 0.748 20 30 BCEDHN CN1C[C@H]2CCN(C(=O)c3c[nH]c(C#N)c3)[C@@H]2C1 ZINC000589941345 346754399 /nfs/dbraw/zinc/75/43/99/346754399.db2.gz DVWYBSBICIIUNE-BXKDBHETSA-N 0 3 244.298 0.662 20 30 BCEDHN C[C@H](CNC(=O)CC1(C#N)CC1)N(C)C ZINC000590153219 346783488 /nfs/dbraw/zinc/78/34/88/346783488.db2.gz CPYIBDCCZXUHEG-SECBINFHSA-N 0 3 209.293 0.747 20 30 BCEDHN N#C[C@H]1CC[C@@H](N2C[C@H](O)C[C@H](O)C2)C1 ZINC000590162471 346785169 /nfs/dbraw/zinc/78/51/69/346785169.db2.gz MBWYJXLOJSIAOF-ZRUFSTJUSA-N 0 3 210.277 0.106 20 30 BCEDHN N#C[C@@H]1CC[C@H](N2C[C@H](O)C[C@H](O)C2)C1 ZINC000590162470 346785456 /nfs/dbraw/zinc/78/54/56/346785456.db2.gz MBWYJXLOJSIAOF-YTWAJWBKSA-N 0 3 210.277 0.106 20 30 BCEDHN N#C[C@@H]1CCC[C@@H](N[C@H]2COC[C@H]2O)C1 ZINC000601290666 347160950 /nfs/dbraw/zinc/16/09/50/347160950.db2.gz ACIZOTDJYYXDIK-CHWFTXMASA-N 0 3 210.277 0.418 20 30 BCEDHN N#C[C@H]1CCC[C@@H](N[C@H]2COC[C@H]2O)C1 ZINC000601290669 347161083 /nfs/dbraw/zinc/16/10/83/347161083.db2.gz ACIZOTDJYYXDIK-ZRUFSTJUSA-N 0 3 210.277 0.418 20 30 BCEDHN CCN(CCC#N)S(=O)(=O)CCCN(C)C ZINC000601336487 347228971 /nfs/dbraw/zinc/22/89/71/347228971.db2.gz BOWHXHHOQISRGL-UHFFFAOYSA-N 0 3 247.364 0.503 20 30 BCEDHN C[C@H]1CN(CCCCC#N)CCN1CCO ZINC000187706909 347263817 /nfs/dbraw/zinc/26/38/17/347263817.db2.gz GURNCWHKDZJCHZ-LBPRGKRZSA-N 0 3 225.336 0.679 20 30 BCEDHN C=CCOCCNC(C)(C)C(=O)N(C)C ZINC000382319657 347276365 /nfs/dbraw/zinc/27/63/65/347276365.db2.gz STIOVUJOXXGBFC-UHFFFAOYSA-N 0 3 214.309 0.645 20 30 BCEDHN CN(C)CCCS(=O)(=O)NCC1(C#N)CC1 ZINC000601410834 347332606 /nfs/dbraw/zinc/33/26/06/347332606.db2.gz KXGCSDWBIIKGON-UHFFFAOYSA-N 0 3 245.348 0.161 20 30 BCEDHN C=CCNC(=O)NC[C@@H]1CN2CCC[C@H]2CO1 ZINC000368685362 347409780 /nfs/dbraw/zinc/40/97/80/347409780.db2.gz PARSXTDYBHDXKI-WDEREUQCSA-N 0 3 239.319 0.335 20 30 BCEDHN CC(C)[C@@H](C(=O)N1CC(C#N)C1)N(C)C ZINC000590486251 347376885 /nfs/dbraw/zinc/37/68/85/347376885.db2.gz WKVXUBUMQNWPEB-JTQLQIEISA-N 0 3 209.293 0.555 20 30 BCEDHN CCOC(=O)[C@@H]1CCC[C@@H]1NCC#CCOC ZINC000590761488 347523863 /nfs/dbraw/zinc/52/38/63/347523863.db2.gz GGRUKGCQLVBDOE-NEPJUHHUSA-N 0 3 239.315 0.958 20 30 BCEDHN N#C[C@]1(C(=O)N2C[C@H]3CCC[C@@H]3C2)CCNC1 ZINC000591615708 347679687 /nfs/dbraw/zinc/67/96/87/347679687.db2.gz SRRFBZAIOQSLNO-NQBHXWOUSA-N 0 3 233.315 0.748 20 30 BCEDHN CC1(C)CNCCN1C(=O)[C@@H](N)CCCC#N ZINC000591677848 347685425 /nfs/dbraw/zinc/68/54/25/347685425.db2.gz HANMJQAUOZRZCW-JTQLQIEISA-N 0 3 238.335 0.218 20 30 BCEDHN CC(C#N)C(=O)N[C@H](C)[C@@H](O)C(F)(F)F ZINC000591783843 347698967 /nfs/dbraw/zinc/69/89/67/347698967.db2.gz DIYNVBUNEHCWNX-HSUXUTPPSA-N 0 3 224.182 0.574 20 30 BCEDHN CC(C#N)C(=O)N[C@@H](C)[C@@H](O)C(F)(F)F ZINC000591783844 347699136 /nfs/dbraw/zinc/69/91/36/347699136.db2.gz DIYNVBUNEHCWNX-NGJCXOISSA-N 0 3 224.182 0.574 20 30 BCEDHN CO[C@@H](CN1CCN(CCC#N)CC1)C1CC1 ZINC000591845746 347706359 /nfs/dbraw/zinc/70/63/59/347706359.db2.gz SNQUHMRYACOKAV-ZDUSSCGKSA-N 0 3 237.347 0.943 20 30 BCEDHN N#CC[C@]1(O)CCN([C@H]2CCCOC2)C1 ZINC000592151052 347742739 /nfs/dbraw/zinc/74/27/39/347742739.db2.gz JSEPMIXTSSAWDF-QWRGUYRKSA-N 0 3 210.277 0.516 20 30 BCEDHN CCOCC[C@H](O)CN1CC[C@](O)(CC#N)C1 ZINC000592152791 347743462 /nfs/dbraw/zinc/74/34/62/347743462.db2.gz DEGIXQPUZCZVIA-NWDGAFQWSA-N 0 3 242.319 0.124 20 30 BCEDHN CSC[C@H](O)CN1CC[C@](O)(CC#N)C1 ZINC000592155147 347745318 /nfs/dbraw/zinc/74/53/18/347745318.db2.gz YSTBUWYSKZHRKS-NXEZZACHSA-N 0 3 230.333 0.061 20 30 BCEDHN COC(=O)[C@@H]1C[C@@H](O)CN(CCCCC#N)C1 ZINC000592196995 347749805 /nfs/dbraw/zinc/74/98/05/347749805.db2.gz DKOUNOIPFZBTOY-GHMZBOCLSA-N 0 3 240.303 0.536 20 30 BCEDHN C=C(CC)CN1C[C@H](O)C[C@@H](C(=O)OC)C1 ZINC000592203309 347755120 /nfs/dbraw/zinc/75/51/20/347755120.db2.gz GHKAJEQDWQXOMC-GHMZBOCLSA-N 0 3 227.304 0.808 20 30 BCEDHN CC(C#N)C(=O)NCC(C)(C)[C@@]1(O)CCOC1 ZINC000592876381 347828349 /nfs/dbraw/zinc/82/83/49/347828349.db2.gz YZXXXSMZYMZCOL-JOYOIKCWSA-N 0 3 240.303 0.440 20 30 BCEDHN C=CCCCN1CCCNC[C@H]1C(=O)OC ZINC000592487606 347786769 /nfs/dbraw/zinc/78/67/69/347786769.db2.gz DYCPGODSHIKFMP-NSHDSACASA-N 0 3 226.320 0.790 20 30 BCEDHN COCC#CCNC1(CC(=O)OC)CC1 ZINC000593057473 347848047 /nfs/dbraw/zinc/84/80/47/347848047.db2.gz KGABWSFBSOIGSW-UHFFFAOYSA-N 0 3 211.261 0.322 20 30 BCEDHN CCC(C#N)C(=O)N[C@](C)(CC)C(=O)OC ZINC000593444263 347891972 /nfs/dbraw/zinc/89/19/72/347891972.db2.gz OVRLZRAEWOAXQX-GZMMTYOYSA-N 0 3 226.276 0.994 20 30 BCEDHN CCC(C#N)C(=O)N(CC)CCC(=O)OC ZINC000593415147 347893510 /nfs/dbraw/zinc/89/35/10/347893510.db2.gz WDSRHUJGCIWQQL-VIFPVBQESA-N 0 3 226.276 0.948 20 30 BCEDHN CCC(C#N)C(=O)N[C@@H](C)C(=O)OC(C)C ZINC000593738342 347933055 /nfs/dbraw/zinc/93/30/55/347933055.db2.gz DMXIXGYFYPFLFD-IUCAKERBSA-N 0 3 226.276 0.992 20 30 BCEDHN CCC(C#N)C(=O)N1CC[C@@](C)(C(=O)OC)C1 ZINC000593523570 347904929 /nfs/dbraw/zinc/90/49/29/347904929.db2.gz PIKSHTJHGFPEHT-JOYOIKCWSA-N 0 3 238.287 0.948 20 30 BCEDHN CC[C@@H](C#N)C(=O)NCCN1CC[C@@H](C)C1 ZINC000593499463 347906646 /nfs/dbraw/zinc/90/66/46/347906646.db2.gz SFOGGTCMQFLWPG-MNOVXSKESA-N 0 3 223.320 0.994 20 30 BCEDHN CCC(C#N)C(=O)N(C)[C@H](C)C(=O)OC ZINC000593674065 347925166 /nfs/dbraw/zinc/92/51/66/347925166.db2.gz RCCHUGLCIUKCHY-HTQZYQBOSA-N 0 3 212.249 0.556 20 30 BCEDHN COC(=O)CC1(NC(=O)C(C)C#N)CC1 ZINC000593790552 347952256 /nfs/dbraw/zinc/95/22/56/347952256.db2.gz VAGJIYGCWVYECY-ZETCQYMHSA-N 0 3 210.233 0.358 20 30 BCEDHN CCN1C[C@@H](CNC(=O)C(C)C#N)CC1=O ZINC000593825723 347953663 /nfs/dbraw/zinc/95/36/63/347953663.db2.gz JOPQEVAIWVLHBX-DTWKUNHWSA-N 0 3 223.276 0.131 20 30 BCEDHN CC(C#N)C(=O)NCC[C@@]1(O)CCCOC1 ZINC000593884691 347956248 /nfs/dbraw/zinc/95/62/48/347956248.db2.gz VHWHUXVXMXWRBM-ONGXEEELSA-N 0 3 226.276 0.194 20 30 BCEDHN CCC(C#N)C(=O)N=c1nc(C)[nH]n1C ZINC000593893877 347957557 /nfs/dbraw/zinc/95/75/57/347957557.db2.gz CURGQIDHYWOERM-SSDOTTSWSA-N 0 3 207.237 0.034 20 30 BCEDHN C#CCNC(=O)[C@H](C)N1CC[C@@H](CCCO)C1 ZINC000491793358 490119790 /nfs/dbraw/zinc/11/97/90/490119790.db2.gz KNNZDLDUMMJZDK-NWDGAFQWSA-N 0 3 238.331 0.219 20 30 BCEDHN CN1CCN(C(=O)CCCCC#N)[C@H](CN)C1 ZINC000594427561 348043656 /nfs/dbraw/zinc/04/36/56/348043656.db2.gz VCDSITUTQDMLPI-LLVKDONJSA-N 0 3 238.335 0.172 20 30 BCEDHN CC[C@H](COC)NC(=O)[C@@H](N)CCCCC#N ZINC000594427118 348043693 /nfs/dbraw/zinc/04/36/93/348043693.db2.gz GEZLNXHIYFWPKK-MNOVXSKESA-N 0 3 241.335 0.939 20 30 BCEDHN C[C@H]1CN(C(=O)[C@H](N)CCCCC#N)CCO1 ZINC000594430218 348045770 /nfs/dbraw/zinc/04/57/70/348045770.db2.gz XBNCRNDGNDPPKW-WDEREUQCSA-N 0 3 239.319 0.645 20 30 BCEDHN CN(C(=O)[C@@H](N)CCCCC#N)[C@@H]1CCOC1 ZINC000594434997 348046713 /nfs/dbraw/zinc/04/67/13/348046713.db2.gz YICUEUBRPZRPBJ-MNOVXSKESA-N 0 3 239.319 0.645 20 30 BCEDHN CC[C@H](O)CCNC(=O)[C@@H](N)CCCCC#N ZINC000594436456 348046838 /nfs/dbraw/zinc/04/68/38/348046838.db2.gz JIKALDSQCDTPOJ-QWRGUYRKSA-N 0 3 241.335 0.675 20 30 BCEDHN CCOCCNC(=O)[C@H](N)CCCCC#N ZINC000594425962 348051873 /nfs/dbraw/zinc/05/18/73/348051873.db2.gz BSXVGDQZNLJLRB-SNVBAGLBSA-N 0 3 227.308 0.550 20 30 BCEDHN N#CCCCC[C@H](N)C(=O)NC[C@@H]1CCCO1 ZINC000594426140 348052348 /nfs/dbraw/zinc/05/23/48/348052348.db2.gz NNRWLUXXDDJSHH-QWRGUYRKSA-N 0 3 239.319 0.693 20 30 BCEDHN COCC(C)(C)NC(=O)[C@H](N)CCCCC#N ZINC000594439218 348054260 /nfs/dbraw/zinc/05/42/60/348054260.db2.gz OPLKGCOAWHTOQA-SNVBAGLBSA-N 0 3 241.335 0.939 20 30 BCEDHN N#CCC1CN(C[C@@]2(O)CCCOC2)C1 ZINC000594715773 348105437 /nfs/dbraw/zinc/10/54/37/348105437.db2.gz CDOBCRGESMVMPF-NSHDSACASA-N 0 3 210.277 0.373 20 30 BCEDHN CN(C)CCc1cn(CCCC#N)nn1 ZINC000594650042 348088844 /nfs/dbraw/zinc/08/88/44/348088844.db2.gz PDNUITRUZYDSII-UHFFFAOYSA-N 0 3 207.281 0.686 20 30 BCEDHN N#Cc1ccc2ncc(CN[C@H]3C[C@H](O)C3)n2c1 ZINC000595001371 348169272 /nfs/dbraw/zinc/16/92/72/348169272.db2.gz VGTUIQXZEYDGJG-UMSPYCQHSA-N 0 3 242.282 0.819 20 30 BCEDHN N#CCCN(CC1CC1)C[C@H]1CNC(=O)C1 ZINC000595336022 348220709 /nfs/dbraw/zinc/22/07/09/348220709.db2.gz YZIGYLCCBVFAFK-LLVKDONJSA-N 0 3 221.304 0.748 20 30 BCEDHN N#Cc1ccc(CCN(CCO)CCO)cc1 ZINC000595306050 348222150 /nfs/dbraw/zinc/22/21/50/348222150.db2.gz GPHLFFWZUYTCSZ-UHFFFAOYSA-N 0 3 234.299 0.387 20 30 BCEDHN N#CCCN1CCN([C@@H]2CCCC[C@H]2O)CC1 ZINC000595393066 348237617 /nfs/dbraw/zinc/23/76/17/348237617.db2.gz UYMQPXWCZSYMNI-CHWSQXEVSA-N 0 3 237.347 0.821 20 30 BCEDHN COC(=O)[C@](C)(O)CN1CCC[C@H](CC#N)C1 ZINC000595623945 348292299 /nfs/dbraw/zinc/29/22/99/348292299.db2.gz ZHKPIFCNHDATST-ZYHUDNBSSA-N 0 3 240.303 0.536 20 30 BCEDHN C[C@@H]1CN(CCO)CCN1CCCC#N ZINC000595522854 348270009 /nfs/dbraw/zinc/27/00/09/348270009.db2.gz OWOWXCBJPIAQAB-LLVKDONJSA-N 0 3 211.309 0.289 20 30 BCEDHN COC(=O)[C@@H]1CN(C)CCN(CCCC#N)C1 ZINC000595533568 348275085 /nfs/dbraw/zinc/27/50/85/348275085.db2.gz BIMIMFBROUXYQB-LLVKDONJSA-N 0 3 239.319 0.327 20 30 BCEDHN CN(C)C(=O)[C@H]1CCN(CCCC#N)C1 ZINC000595541849 348277070 /nfs/dbraw/zinc/27/70/70/348277070.db2.gz DAWOJOBILAGINM-JTQLQIEISA-N 0 3 209.293 0.700 20 30 BCEDHN C=CCOCCN[C@H]1CCO[C@H]1C(=O)OC ZINC000595659581 348299326 /nfs/dbraw/zinc/29/93/26/348299326.db2.gz OCLBJIXVWLCNDA-VHSXEESVSA-N 0 3 229.276 0.109 20 30 BCEDHN CC#CCN1C[C@@H](C)N(CCO)C[C@H]1C ZINC000419319279 192121263 /nfs/dbraw/zinc/12/12/63/192121263.db2.gz CKWGNTTVUPMXCM-VXGBXAGGSA-N 0 3 210.321 0.397 20 30 BCEDHN COC(=O)[C@@H]1OCC[C@@H]1N[C@H]1CC[C@@H](C#N)C1 ZINC000595665422 348302084 /nfs/dbraw/zinc/30/20/84/348302084.db2.gz ZSHFWTBITKLKLX-VPOLOUISSA-N 0 3 238.287 0.599 20 30 BCEDHN C=CCN(C[C@@](C)(O)C(=O)OC)[C@H](C)COC ZINC000595639832 348303701 /nfs/dbraw/zinc/30/37/01/348303701.db2.gz XGCJNRDMTLFMKI-ZYHUDNBSSA-N 0 3 245.319 0.433 20 30 BCEDHN C=C(C)CN1C[C@H](C)N(CCO)C[C@H]1C ZINC000419325726 192122094 /nfs/dbraw/zinc/12/20/94/192122094.db2.gz LMSSAQCLUDDGQQ-NWDGAFQWSA-N 0 3 212.337 0.949 20 30 BCEDHN C[C@H](CCC#N)N1CCC(=O)N(C)CC1 ZINC000595771703 348336318 /nfs/dbraw/zinc/33/63/18/348336318.db2.gz DNZNOAWXKIRCNW-SNVBAGLBSA-N 0 3 209.293 0.843 20 30 BCEDHN CCN(C[C@@H](O)CN(C)CCOC)[C@@H](C)C#N ZINC000595819637 348360428 /nfs/dbraw/zinc/36/04/28/348360428.db2.gz DIVKSOXDRUQJMF-RYUDHWBXSA-N 0 3 243.351 0.159 20 30 BCEDHN N#CCCC[C@H](N)C(=O)N[C@H](CO)C1CCC1 ZINC000595962299 348405645 /nfs/dbraw/zinc/40/56/45/348405645.db2.gz JPHCBHYJOSTQRK-WDEREUQCSA-N 0 3 239.319 0.285 20 30 BCEDHN N#CCCC[C@H](N)C(=O)N[C@@H](CO)C1CCC1 ZINC000595962298 348405686 /nfs/dbraw/zinc/40/56/86/348405686.db2.gz JPHCBHYJOSTQRK-QWRGUYRKSA-N 0 3 239.319 0.285 20 30 BCEDHN CC1(C)CN[C@@H]1C(=O)N1CC[C@](C)(C#N)C1 ZINC000595981066 348415802 /nfs/dbraw/zinc/41/58/02/348415802.db2.gz LZJFPKVDAXBDPL-BXKDBHETSA-N 0 3 221.304 0.747 20 30 BCEDHN CC1(C)CN[C@@H]1C(=O)N1CC[C@@](C)(C#N)C1 ZINC000595981069 348416101 /nfs/dbraw/zinc/41/61/01/348416101.db2.gz LZJFPKVDAXBDPL-SKDRFNHKSA-N 0 3 221.304 0.747 20 30 BCEDHN C[C@]1(C#N)CCN(C(=O)C[C@@H]2CNCCO2)C1 ZINC000595982857 348418352 /nfs/dbraw/zinc/41/83/52/348418352.db2.gz YEFBSBKFKYFKSV-ZYHUDNBSSA-N 0 3 237.303 0.127 20 30 BCEDHN CC1(OCC(=O)N2CC[C@@](C)(C#N)C2)CNC1 ZINC000595983211 348418376 /nfs/dbraw/zinc/41/83/76/348418376.db2.gz ZWOJHGIPYCSYAS-NSHDSACASA-N 0 3 237.303 0.127 20 30 BCEDHN C[C@@]1(C#N)CCN(C[C@H]2CNCCO2)C1 ZINC000595905632 348396679 /nfs/dbraw/zinc/39/66/79/348396679.db2.gz WMHDUFYQOJVDPL-MNOVXSKESA-N 0 3 209.293 0.210 20 30 BCEDHN C=CCOCCCNC(=O)[C@H](N)CCSC ZINC000595949271 348402818 /nfs/dbraw/zinc/40/28/18/348402818.db2.gz ZGPOFFFYQGJZDV-SNVBAGLBSA-N 0 3 246.376 0.776 20 30 BCEDHN CC(C)[C@@H](CO)NC(=O)[C@@H](N)CCCCC#N ZINC000595958988 348404785 /nfs/dbraw/zinc/40/47/85/348404785.db2.gz KPXKSLYZPLPEII-WDEREUQCSA-N 0 3 241.335 0.531 20 30 BCEDHN C[C@@H]1CN(c2ccc(C#N)c(N)n2)CCN1 ZINC000596015633 348430518 /nfs/dbraw/zinc/43/05/18/348430518.db2.gz FWQUBCZTKRLDJG-MRVPVSSYSA-N 0 3 217.276 0.334 20 30 BCEDHN Cc1cc(N[C@H](CO)CN(C)C)c(C#N)cn1 ZINC000596244484 348485875 /nfs/dbraw/zinc/48/58/75/348485875.db2.gz QHIQJYLEIRRZLK-NSHDSACASA-N 0 3 234.303 0.018 20 30 BCEDHN CN(C)CCN(C)c1c(C#N)cnn1C ZINC000596150465 348452816 /nfs/dbraw/zinc/45/28/16/348452816.db2.gz BLYBQHGQPJDQDH-UHFFFAOYSA-N 0 3 207.281 0.290 20 30 BCEDHN CN(C)C1CN(c2c(C#N)cnn2C)C1 ZINC000596179713 348455060 /nfs/dbraw/zinc/45/50/60/348455060.db2.gz PCNMSNQCKLEYSA-UHFFFAOYSA-N 0 3 205.265 0.042 20 30 BCEDHN CN1CC[C@@H]2CN(c3ccc(C#N)nn3)C[C@@H]21 ZINC000596267103 348480451 /nfs/dbraw/zinc/48/04/51/348480451.db2.gz WDWZQHVEFLDEQI-KOLCDFICSA-N 0 3 229.287 0.489 20 30 BCEDHN C[C@@H]1CN(c2cc(C#N)ncn2)CCN1 ZINC000308778390 348547738 /nfs/dbraw/zinc/54/77/38/348547738.db2.gz BKXBGHNMKBPBMV-MRVPVSSYSA-N 0 3 203.249 0.146 20 30 BCEDHN CN(C[C@@H]1CCCN1C)c1c(C#N)cnn1C ZINC000596278452 348495306 /nfs/dbraw/zinc/49/53/06/348495306.db2.gz NFGMGUBMUNHYTE-NSHDSACASA-N 0 3 233.319 0.822 20 30 BCEDHN CN(C)CCN(C)C(=O)NCC1(C#N)CCC1 ZINC000419631785 192144234 /nfs/dbraw/zinc/14/42/34/192144234.db2.gz WDNPLZXGYSHUAO-UHFFFAOYSA-N 0 3 238.335 0.883 20 30 BCEDHN CCN(C(=O)NC[C@@H](C)C#N)[C@H]1CCN(C)C1 ZINC000596550289 348586514 /nfs/dbraw/zinc/58/65/14/348586514.db2.gz LOPBTOZIDLAHCZ-QWRGUYRKSA-N 0 3 238.335 0.882 20 30 BCEDHN C[C@H](CC#N)C(=O)NCCN1CCCC1 ZINC000596673441 348601927 /nfs/dbraw/zinc/60/19/27/348601927.db2.gz IPOZVILICYDTCI-SNVBAGLBSA-N 0 3 209.293 0.748 20 30 BCEDHN CC(C)[C@@H]1CN(C(=O)c2cc(C#N)c[nH]2)CCN1 ZINC000596501820 348570879 /nfs/dbraw/zinc/57/08/79/348570879.db2.gz PRMBMTPHOPPLPN-LBPRGKRZSA-N 0 3 246.314 0.956 20 30 BCEDHN C=C[C@H](O)C(=O)N1C[C@@H](SC)[C@H](N(C)C)C1 ZINC000597446130 348738406 /nfs/dbraw/zinc/73/84/06/348738406.db2.gz LLLVAGXWQGWNJB-KXUCPTDWSA-N 0 3 244.360 0.037 20 30 BCEDHN C[C@@H](CC#N)C(=O)NC[C@@H]1CCCN(C)C1 ZINC000597179193 348680943 /nfs/dbraw/zinc/68/09/43/348680943.db2.gz HMGNLFJVWYARIQ-QWRGUYRKSA-N 0 3 223.320 0.994 20 30 BCEDHN N#Cc1cnn2cc(CN[C@H]3C[C@H](O)C3)cnc12 ZINC000597245867 348689184 /nfs/dbraw/zinc/68/91/84/348689184.db2.gz MOENKVPEDPKTMM-XYPYZODXSA-N 0 3 243.270 0.214 20 30 BCEDHN C=CCNC(=O)[C@H](C)N1C[C@H](CO)C[C@H](C)C1 ZINC000398868426 323194257 /nfs/dbraw/zinc/19/42/57/323194257.db2.gz XZFJSJFBVCMIHI-SDDRHHMPSA-N 0 3 240.347 0.627 20 30 BCEDHN C=CC[C@H](CO)NCc1ccc(CO)o1 ZINC000184274780 348767621 /nfs/dbraw/zinc/76/76/21/348767621.db2.gz HYSJEKWISQSCHH-SECBINFHSA-N 0 3 211.261 0.799 20 30 BCEDHN CCN(C(=O)CSCC#N)[C@@H]1CCN(C)C1 ZINC000597944569 348847225 /nfs/dbraw/zinc/84/72/25/348847225.db2.gz FIZKIZJXWBFLOS-SNVBAGLBSA-N 0 3 241.360 0.796 20 30 BCEDHN COC[C@@H](CCNC(=O)C(C)C#N)OC ZINC000597889077 348834344 /nfs/dbraw/zinc/83/43/44/348834344.db2.gz YTCBRCDRLCCSPA-DTWKUNHWSA-N 0 3 214.265 0.314 20 30 BCEDHN CC(C#N)C(=O)N1CC[C@@H](Cn2ccnn2)C1 ZINC000597896120 348837491 /nfs/dbraw/zinc/83/74/91/348837491.db2.gz KSZPVMCWYUZZBU-NXEZZACHSA-N 0 3 233.275 0.286 20 30 BCEDHN COC[C@@H](NC(=O)C(C)C#N)C1CCOCC1 ZINC000597920531 348844808 /nfs/dbraw/zinc/84/48/08/348844808.db2.gz CUZRCLDWOQYDCL-MWLCHTKSSA-N 0 3 240.303 0.704 20 30 BCEDHN COC[C@@H](NC(=O)C(C)C#N)C1CCOCC1 ZINC000597920529 348844830 /nfs/dbraw/zinc/84/48/30/348844830.db2.gz CUZRCLDWOQYDCL-GXSJLCMTSA-N 0 3 240.303 0.704 20 30 BCEDHN CC#CCN1CC[C@@H](c2n[nH]c(C)n2)C1 ZINC000334635889 348864398 /nfs/dbraw/zinc/86/43/98/348864398.db2.gz HKOMJAZDPOEGLG-SNVBAGLBSA-N 0 3 204.277 0.926 20 30 BCEDHN CC#CCN1CC[C@@H](c2nc(C)n[nH]2)C1 ZINC000334635889 348864401 /nfs/dbraw/zinc/86/44/01/348864401.db2.gz HKOMJAZDPOEGLG-SNVBAGLBSA-N 0 3 204.277 0.926 20 30 BCEDHN CC#CCN1CC[C@@H](c2nnc(C)[nH]2)C1 ZINC000334635889 348864404 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CC(C)NC(=O)OC1CN(C(=O)C(C)C#N)C1 ZINC000496692234 529139500 /nfs/dbraw/zinc/13/95/00/529139500.db2.gz CLIJCWXHDFWHFV-QMMMGPOBSA-N 0 3 239.275 0.491 20 30 BCEDHN CC1(O)CCN(CCOCCC#N)CC1 ZINC000339019156 535196663 /nfs/dbraw/zinc/19/66/63/535196663.db2.gz SOKYDZBECMSNML-UHFFFAOYSA-N 0 3 212.293 0.763 20 30 BCEDHN CC(C)C[C@H]1C(=O)NCCN1C(=O)C(C)C#N ZINC000336161776 535324164 /nfs/dbraw/zinc/32/41/64/535324164.db2.gz MEKTZELTAPKCBL-UWVGGRQHSA-N 0 3 237.303 0.519 20 30 BCEDHN CC[C@@H](C(=O)N[C@H](C#N)C1CC1)N(C)C ZINC000331755643 535423933 /nfs/dbraw/zinc/42/39/33/535423933.db2.gz LZGVKBZGGSIHFL-ZJUUUORDSA-N 0 3 209.293 0.745 20 30 BCEDHN CCN(CC)CC(=O)N1CCSC[C@@H]1C#N ZINC000337474574 535491661 /nfs/dbraw/zinc/49/16/61/535491661.db2.gz SSCIOLUWUQBPKV-JTQLQIEISA-N 0 3 241.360 0.796 20 30 BCEDHN CCC[C@H](C#N)N(C)C(=O)C(C)S(C)(=O)=O ZINC000339175490 535574055 /nfs/dbraw/zinc/57/40/55/535574055.db2.gz RRHREPFZUIOFIP-RKDXNWHRSA-N 0 3 246.332 0.570 20 30 BCEDHN CCOC(=O)C1(CNC(=O)C(C)C#N)CC1 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20 30 BCEDHN C=CCCO[N-]C(=O)[C@@H]1CC[N@@H+](C)[C@@H]1C ZINC000856027667 588855713 /nfs/dbraw/zinc/85/57/13/588855713.db2.gz VSLKLOQCFSUFIY-NXEZZACHSA-N 0 3 212.293 0.951 20 30 BCEDHN CCCN1CC[C@H](NC(=O)C=NOC)C1 ZINC000856073150 588859386 /nfs/dbraw/zinc/85/93/86/588859386.db2.gz KBWPHOWUBJHICZ-VIFPVBQESA-N 0 3 213.281 0.219 20 30 BCEDHN C=C(CN(C)C)C(=O)N1CC[C@@H]2COC[C@H]2C1 ZINC000856146534 588862694 /nfs/dbraw/zinc/86/26/94/588862694.db2.gz HKXVTBOKKRACFR-VXGBXAGGSA-N 0 3 238.331 0.599 20 30 BCEDHN C#CCOCCN1CCC(Cn2ccnn2)CC1 ZINC000851866794 582972986 /nfs/dbraw/zinc/97/29/86/582972986.db2.gz SCZJHMKDFDKEFL-UHFFFAOYSA-N 0 3 248.330 0.640 20 30 BCEDHN C=CCOCC(=O)N[C@@]1(C)CN2CCC1CC2 ZINC000892783494 582982114 /nfs/dbraw/zinc/98/21/14/582982114.db2.gz ONRONLFDYIBYBI-ZDUSSCGKSA-N 0 3 238.331 0.790 20 30 BCEDHN C#CCOCCC(=O)N1CCN[C@H](C(C)C)C1 ZINC000856488909 588873950 /nfs/dbraw/zinc/87/39/50/588873950.db2.gz HEUKRMMMJXPXFP-LBPRGKRZSA-N 0 3 238.331 0.483 20 30 BCEDHN CCN(CCO)CCNCC#Cc1ccccc1 ZINC000893645965 583185605 /nfs/dbraw/zinc/18/56/05/583185605.db2.gz CCIKCFLJSSVFHX-UHFFFAOYSA-N 0 3 246.354 0.942 20 30 BCEDHN C#C[C@@H](NC1CCS(=O)CC1)[C@@H]1CCCO1 ZINC000893677352 583196034 /nfs/dbraw/zinc/19/60/34/583196034.db2.gz RWBHGYRMZFOSHW-QNGPIJNLSA-N 0 3 241.356 0.668 20 30 BCEDHN CN1C[C@H]2[C@@H](CCN2c2ccc(C#N)nn2)C1 ZINC000893934134 583252786 /nfs/dbraw/zinc/25/27/86/583252786.db2.gz FODGAIZMCCUBDH-ONGXEEELSA-N 0 3 229.287 0.489 20 30 BCEDHN CN1C[C@H]2[C@@H](CCN2c2cnc(C#N)cn2)C1 ZINC000893941891 583254991 /nfs/dbraw/zinc/25/49/91/583254991.db2.gz XCFABAQQAYCLMQ-ONGXEEELSA-N 0 3 229.287 0.489 20 30 BCEDHN CN1C[C@@H]2CCN(c3cc(C#N)ncn3)[C@@H]2C1 ZINC000893942172 583255978 /nfs/dbraw/zinc/25/59/78/583255978.db2.gz ZMKMGKBMTDDPTD-GXSJLCMTSA-N 0 3 229.287 0.489 20 30 BCEDHN C#CCN(C)CCCNc1cnc(CO)cn1 ZINC000893988579 583270048 /nfs/dbraw/zinc/27/00/48/583270048.db2.gz FFRQGCXUOQTEIR-UHFFFAOYSA-N 0 3 234.303 0.336 20 30 BCEDHN C[C@H](C#N)CNC(=O)NCCN1CCC[C@H]1C ZINC000894107369 583307179 /nfs/dbraw/zinc/30/71/79/583307179.db2.gz CQHHAVCWVGDGCR-GHMZBOCLSA-N 0 3 238.335 0.930 20 30 BCEDHN C[C@@H](C#N)CNC(=O)NCCN1CC[C@H](C)C1 ZINC000894108087 583307229 /nfs/dbraw/zinc/30/72/29/583307229.db2.gz PUTOUDKKDHWPPO-QWRGUYRKSA-N 0 3 238.335 0.787 20 30 BCEDHN C=C[C@@](C)(O)C(=O)NCCN1CCC[C@@H]1C ZINC000857182629 588891972 /nfs/dbraw/zinc/89/19/72/588891972.db2.gz ZCCSKUYONYHUAI-CMPLNLGQSA-N 0 3 226.320 0.524 20 30 BCEDHN C[C@@H]1CCCN1CCNC(=O)NCCC#N ZINC000894484673 583470884 /nfs/dbraw/zinc/47/08/84/583470884.db2.gz HTCFMEGXVNHPNY-SNVBAGLBSA-N 0 3 224.308 0.684 20 30 BCEDHN CN(C(=O)NCCC#N)[C@H]1CCCN(C)C1 ZINC000894486171 583471727 /nfs/dbraw/zinc/47/17/27/583471727.db2.gz SOQBNKLAFQIIGJ-JTQLQIEISA-N 0 3 224.308 0.636 20 30 BCEDHN C#CC[C@@H](COC)Nc1nc(C)cc(N)n1 ZINC000894830750 583527723 /nfs/dbraw/zinc/52/77/23/583527723.db2.gz RZRNZWABSOKNGN-VIFPVBQESA-N 0 3 220.276 0.817 20 30 BCEDHN 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BCEDHN C#CCCN1CCC(NC(=O)CSC)CC1 ZINC000740736449 585106172 /nfs/dbraw/zinc/10/61/72/585106172.db2.gz UPNRDTWBFIRXJP-UHFFFAOYSA-N 0 3 240.372 0.953 20 30 BCEDHN C=CCN1CCC(NC(=O)c2nccn2C)CC1 ZINC000741261471 585112090 /nfs/dbraw/zinc/11/20/90/585112090.db2.gz PQULQTGWPMLIDR-UHFFFAOYSA-N 0 3 248.330 0.800 20 30 BCEDHN CCN1CCC(=NNC(=S)NC)[C@H](C)C1 ZINC000741451995 585114017 /nfs/dbraw/zinc/11/40/17/585114017.db2.gz TVGHRNHFPKIGGO-MRVPVSSYSA-N 0 3 228.365 0.798 20 30 BCEDHN CC(C#N)C(=O)N(C)[C@@H]1CCCCNC1=O ZINC000746202525 585165037 /nfs/dbraw/zinc/16/50/37/585165037.db2.gz QIFOTFUBPVRXNV-DTWKUNHWSA-N 0 3 223.276 0.273 20 30 BCEDHN CC(C#N)C(=O)NC1(C(N)=O)CCCC1 ZINC000746264473 585166748 /nfs/dbraw/zinc/16/67/48/585166748.db2.gz DFSAGNIYNAEAHB-ZETCQYMHSA-N 0 3 209.249 0.060 20 30 BCEDHN C#CCN(CC)Cc1ccn(C)c(=O)c1 ZINC000746457080 585168500 /nfs/dbraw/zinc/16/85/00/585168500.db2.gz WGTSEJZDEZSQBT-UHFFFAOYSA-N 0 3 204.273 0.840 20 30 BCEDHN C=C(C)CN1CCN(CCCCO)CC1 ZINC000746483215 585168954 /nfs/dbraw/zinc/16/89/54/585168954.db2.gz AIVHTCKWQHDUMX-UHFFFAOYSA-N 0 3 212.337 0.953 20 30 BCEDHN CC[C@](C)(CC(=O)OC)NC(=O)C(C)C#N ZINC000748599679 585194330 /nfs/dbraw/zinc/19/43/30/585194330.db2.gz OTIZZKQILRVZSI-LDYMZIIASA-N 0 3 226.276 0.994 20 30 BCEDHN CC[C@@](C)(CC(=O)OC)NC(=O)C(C)C#N ZINC000748599677 585194394 /nfs/dbraw/zinc/19/43/94/585194394.db2.gz OTIZZKQILRVZSI-KWQFWETISA-N 0 3 226.276 0.994 20 30 BCEDHN N=C(N)NN=C(CO)c1ccc(F)cc1F ZINC000749613362 585204390 /nfs/dbraw/zinc/20/43/90/585204390.db2.gz YEFJMDNWQRWZCE-UHFFFAOYSA-N 0 3 228.202 0.144 20 30 BCEDHN CC[C@@H](C)OCC(=O)C(C#N)C(=O)NC ZINC000752476002 585246513 /nfs/dbraw/zinc/24/65/13/585246513.db2.gz IXAJCTNGJNVRSS-HTQZYQBOSA-N 0 3 212.249 0.256 20 30 BCEDHN C[C@H](CO)NN=Cc1ccc2c(c1)CCN2C ZINC000752733656 585249337 /nfs/dbraw/zinc/24/93/37/585249337.db2.gz YLGSHFQPBUVXLD-SNVBAGLBSA-N 0 3 233.315 0.983 20 30 BCEDHN C#CCCN1CCN(C(=O)CN2CCCC2)CC1 ZINC000752858253 585250931 /nfs/dbraw/zinc/25/09/31/585250931.db2.gz ZFCPZYKTWPVNMG-UHFFFAOYSA-N 0 3 249.358 0.250 20 30 BCEDHN C=C(CN(C)C)C(=O)NCc1cncn1C ZINC000752953685 585251902 /nfs/dbraw/zinc/25/19/02/585251902.db2.gz OOUGXRCTXATFKD-UHFFFAOYSA-N 0 3 222.292 0.154 20 30 BCEDHN C#CCN(CCN1CCOCC1)CC1CC1 ZINC000753203150 585255286 /nfs/dbraw/zinc/25/52/86/585255286.db2.gz CJAWZFQIAYIJCX-UHFFFAOYSA-N 0 3 222.332 0.664 20 30 BCEDHN C#CCOCCNC(=O)CN1[C@@H](C)CC[C@@H]1C ZINC000753227836 585255618 /nfs/dbraw/zinc/25/56/18/585255618.db2.gz PHBKHRVCRJFBRD-RYUDHWBXSA-N 0 3 238.331 0.625 20 30 BCEDHN C=C(CN(C)C)C(=O)NOCCCOC ZINC000805038292 585256680 /nfs/dbraw/zinc/25/66/80/585256680.db2.gz ZIUDOMZDCZBVEY-UHFFFAOYSA-N 0 3 216.281 0.189 20 30 BCEDHN Cn1nccc1C=NNC1=N[C@H]2CCCC[C@@H]2N1 ZINC000753930633 585272163 /nfs/dbraw/zinc/27/21/63/585272163.db2.gz VXNCSQLNVRJKKY-QWRGUYRKSA-N 0 3 246.318 0.614 20 30 BCEDHN Cn1nccc1C=NNC1=N[C@@H]2CCCC[C@H]2N1 ZINC000753930170 585272254 /nfs/dbraw/zinc/27/22/54/585272254.db2.gz VXNCSQLNVRJKKY-GHMZBOCLSA-N 0 3 246.318 0.614 20 30 BCEDHN C#CC(=O)NC[C@H](C)N1CCC[C@H](C)C1 ZINC000753938320 585272347 /nfs/dbraw/zinc/27/23/47/585272347.db2.gz AKBLMDWDWRAZOE-QWRGUYRKSA-N 0 3 208.305 0.856 20 30 BCEDHN CC(C)N1CC(=Nn2cnnc2)[C@H](C)C1 ZINC000754256135 585281311 /nfs/dbraw/zinc/28/13/11/585281311.db2.gz URJJZUNGENFOJI-SECBINFHSA-N 0 3 207.281 0.842 20 30 BCEDHN CC[C@H](NCC(=O)NCCC#N)[C@@H]1CCCO1 ZINC000754522222 585285613 /nfs/dbraw/zinc/28/56/13/585285613.db2.gz YHJJYEDGAGXOGM-QWRGUYRKSA-N 0 3 239.319 0.563 20 30 BCEDHN C#C[C@@H](CC)NC(=O)C1(N(C)C)CCC1 ZINC000754683369 585289342 /nfs/dbraw/zinc/28/93/42/585289342.db2.gz VTIDSNGGVUMIAZ-JTQLQIEISA-N 0 3 208.305 0.999 20 30 BCEDHN Cn1c(C=NNC(=N)N)nc2ccccc21 ZINC000755633655 585302838 /nfs/dbraw/zinc/30/28/38/585302838.db2.gz LNZAQHGHPVEIGM-UHFFFAOYSA-N 0 3 216.248 0.390 20 30 BCEDHN CCCn1nc(C)c(C=NNC(=N)N)c1C ZINC000755631872 585302872 /nfs/dbraw/zinc/30/28/72/585302872.db2.gz CBFOJNIUUMYBGS-UHFFFAOYSA-N 0 3 222.296 0.727 20 30 BCEDHN C#CCOCCC(=O)N[C@H]1CCN(C)[C@@H](C)C1 ZINC000755929548 585311020 /nfs/dbraw/zinc/31/10/20/585311020.db2.gz FZIYSLZUZZFIBZ-RYUDHWBXSA-N 0 3 238.331 0.625 20 30 BCEDHN C=C(C)[C@H](CC(=O)C(C#N)C(=O)NC)OCC ZINC000756517313 585320565 /nfs/dbraw/zinc/32/05/65/585320565.db2.gz OXCQADQTJUNWBN-KOLCDFICSA-N 0 3 238.287 0.813 20 30 BCEDHN C#CCOCCC(=O)NCCNc1ccncc1 ZINC000756759924 585322902 /nfs/dbraw/zinc/32/29/02/585322902.db2.gz UVFHDLZPPRZXGU-UHFFFAOYSA-N 0 3 247.298 0.072 20 30 BCEDHN C#CCNC(=O)CN1CCC[C@@H]2COCC[C@@H]21 ZINC000756902971 585325103 /nfs/dbraw/zinc/32/51/03/585325103.db2.gz XQZDWPRTGSVXTD-NEPJUHHUSA-N 0 3 236.315 0.237 20 30 BCEDHN C#C[C@@H](NCCC(=O)OC)[C@@H]1CCCO1 ZINC000839565259 585330440 /nfs/dbraw/zinc/33/04/40/585330440.db2.gz WCZJBRXIHLNZGV-ZJUUUORDSA-N 0 3 211.261 0.320 20 30 BCEDHN C=CCC[C@H](CO)NC(=S)NCCN(C)C ZINC000840824735 585331687 /nfs/dbraw/zinc/33/16/87/585331687.db2.gz NRBWCBWZENGCJM-SNVBAGLBSA-N 0 3 245.392 0.339 20 30 BCEDHN CC[C@@H]1CC[C@H](C(=O)C(C#N)C(=O)NC)O1 ZINC000757307605 585331742 /nfs/dbraw/zinc/33/17/42/585331742.db2.gz WXOJYXGGXYHPKG-HRDYMLBCSA-N 0 3 224.260 0.399 20 30 BCEDHN C#CCNC(=O)CN[C@@H](C)C1(OC)CCC1 ZINC000839656753 585333759 /nfs/dbraw/zinc/33/37/59/585333759.db2.gz XGYLGDQONCVPFG-JTQLQIEISA-N 0 3 224.304 0.283 20 30 BCEDHN C#CCNC(=O)CN[C@H](C)[C@](C)(OC)C1CC1 ZINC000839638347 585335054 /nfs/dbraw/zinc/33/50/54/585335054.db2.gz HTXDKICEHDPACU-MFKMUULPSA-N 0 3 238.331 0.529 20 30 BCEDHN CNC(=S)NN=C1CCCN(C)CC1 ZINC000758091953 585348952 /nfs/dbraw/zinc/34/89/52/585348952.db2.gz DWAZFBZFCIQDQF-UHFFFAOYSA-N 0 3 214.338 0.552 20 30 BCEDHN CC(C)(C)c1noc(C=NNC(=N)N)n1 ZINC000758103545 585349280 /nfs/dbraw/zinc/34/92/80/585349280.db2.gz JARPHPGOXIPJES-UHFFFAOYSA-N 0 3 210.241 0.184 20 30 BCEDHN C#CCNC(=S)N(C)[C@@H]1CCN(C)[C@H](C)C1 ZINC000758247837 585352859 /nfs/dbraw/zinc/35/28/59/585352859.db2.gz SBTPFGJMWKUEBJ-GHMZBOCLSA-N 0 3 239.388 0.909 20 30 BCEDHN CNC(=O)C(C#N)C(=O)CCc1cccnc1 ZINC000759215793 585365712 /nfs/dbraw/zinc/36/57/12/585365712.db2.gz HXVCZMNPDLPICM-JTQLQIEISA-N 0 3 231.255 0.469 20 30 BCEDHN C#CCCCC(=O)C(C#N)C(=O)NCC=C ZINC000759431376 585372810 /nfs/dbraw/zinc/37/28/10/585372810.db2.gz JBTDVQIGECVQDH-SNVBAGLBSA-N 0 3 218.256 0.801 20 30 BCEDHN C#CCCCC(=O)N(CCOC)CCN(C)C ZINC000760276727 585388614 /nfs/dbraw/zinc/38/86/14/585388614.db2.gz LGLPSXUOYICWGV-UHFFFAOYSA-N 0 3 240.347 0.827 20 30 BCEDHN C#CCCCC(=O)NCC1(O)CCN(C)CC1 ZINC000760392291 585391731 /nfs/dbraw/zinc/39/17/31/585391731.db2.gz GWQNXNDIGFTPOD-UHFFFAOYSA-N 0 3 238.331 0.363 20 30 BCEDHN C=CCC[C@@H](O)CN1CCN(C)[C@H](C)C1 ZINC000761081015 585406465 /nfs/dbraw/zinc/40/64/65/585406465.db2.gz LMMVLLBLUFPSJM-VXGBXAGGSA-N 0 3 212.337 0.949 20 30 BCEDHN CNC(=O)C(C#N)C(=O)[C@H]1CCSC1 ZINC000762067540 585425596 /nfs/dbraw/zinc/42/55/96/585425596.db2.gz IHUDIZJKZIREHJ-BQBZGAKWSA-N 0 3 212.274 0.194 20 30 BCEDHN C=C(C)CN(CC)C(=O)CN[C@H](CO)C1CC1 ZINC000763064957 585442741 /nfs/dbraw/zinc/44/27/41/585442741.db2.gz FPSZZBXKMVFISL-GFCCVEGCSA-N 0 3 240.347 0.772 20 30 BCEDHN CCOc1cccc(C=NNC(=N)N)n1 ZINC000763107437 585443343 /nfs/dbraw/zinc/44/33/43/585443343.db2.gz XVPQMKYLMSMHHC-UHFFFAOYSA-N 0 3 207.237 0.297 20 30 BCEDHN C=C(CN(C)C)C(=O)NCc1cccnc1 ZINC000763899914 585456403 /nfs/dbraw/zinc/45/64/03/585456403.db2.gz VFGDHBQVPRGIQK-UHFFFAOYSA-N 0 3 219.288 0.816 20 30 BCEDHN C=C(CN(C)C)C(=O)NCc1ccc(OC)nc1 ZINC000764044951 585459029 /nfs/dbraw/zinc/45/90/29/585459029.db2.gz WTYCDDDSSUQWOH-UHFFFAOYSA-N 0 3 249.314 0.824 20 30 BCEDHN C=C(CN(C)C)C(=O)N1CCC[C@H]1C(=O)OC ZINC000764153017 585460841 /nfs/dbraw/zinc/46/08/41/585460841.db2.gz SIWLSYNYWYQIPN-JTQLQIEISA-N 0 3 240.303 0.268 20 30 BCEDHN C=C(CN(C)C)C(=O)N1CCN(C(C)C)CC1 ZINC000764193574 585461296 /nfs/dbraw/zinc/46/12/96/585461296.db2.gz VULVFUIUCZNSDS-UHFFFAOYSA-N 0 3 239.363 0.657 20 30 BCEDHN CC#CC(=O)NCCCN1CCN(CC)CC1 ZINC000764265326 585463136 /nfs/dbraw/zinc/46/31/36/585463136.db2.gz JRJWSDGAFHHJOU-UHFFFAOYSA-N 0 3 237.347 0.154 20 30 BCEDHN C=C(CN(C)C)C(=O)NCCCCOC ZINC000764291607 585463433 /nfs/dbraw/zinc/46/34/33/585463433.db2.gz WOZLCKJBKPKRGC-UHFFFAOYSA-N 0 3 214.309 0.647 20 30 BCEDHN C=C(CN(C)C)C(=O)NCc1cnn(C)c1 ZINC000764424895 585465475 /nfs/dbraw/zinc/46/54/75/585465475.db2.gz HXVWIXKUJSWYSG-UHFFFAOYSA-N 0 3 222.292 0.154 20 30 BCEDHN CC#CC(=O)NC1CCN(CCOC)CC1 ZINC000764441900 585465758 /nfs/dbraw/zinc/46/57/58/585465758.db2.gz KEJXRAAFPNPUTG-UHFFFAOYSA-N 0 3 224.304 0.237 20 30 BCEDHN C=C(CN(C)C)C(=O)N1CCC[C@@H](COC)C1 ZINC000764507346 585467050 /nfs/dbraw/zinc/46/70/50/585467050.db2.gz MFLHMDMMVVBRJG-GFCCVEGCSA-N 0 3 240.347 0.989 20 30 BCEDHN CC#CC(=O)N(C)CCCN1CCN(C)CC1 ZINC000764508230 585467167 /nfs/dbraw/zinc/46/71/67/585467167.db2.gz TXLGVOLXLQOVBU-UHFFFAOYSA-N 0 3 237.347 0.106 20 30 BCEDHN C=C(CN(C)C)C(=O)N1CCC[C@@H]1C[C@H](C)O ZINC000764625591 585469425 /nfs/dbraw/zinc/46/94/25/585469425.db2.gz MHMDQEWBQXTRFG-NWDGAFQWSA-N 0 3 240.347 0.866 20 30 BCEDHN C=C(CN(C)C)C(=O)NCC[C@H](O)CC ZINC000764630421 585469485 /nfs/dbraw/zinc/46/94/85/585469485.db2.gz GNSMSVQSNZAQDX-SNVBAGLBSA-N 0 3 214.309 0.381 20 30 BCEDHN C=C(CN(C)C)C(=O)N[C@H](C)[C@@H](C)CO ZINC000764634711 585469596 /nfs/dbraw/zinc/46/95/96/585469596.db2.gz XSPOKDAYJSJJLO-VHSXEESVSA-N 0 3 214.309 0.237 20 30 BCEDHN CC(=O)O[C@@H]1CCCN(C(=O)C(C)C#N)C1 ZINC000765065253 585480653 /nfs/dbraw/zinc/48/06/53/585480653.db2.gz ISGFDJSUCYYOMG-WCBMZHEXSA-N 0 3 224.260 0.700 20 30 BCEDHN C#CCNC(=O)CN1C[C@@H](C)N(CC)C[C@H]1C ZINC000766254324 585499415 /nfs/dbraw/zinc/49/94/15/585499415.db2.gz OROQCERKUPQOPK-VXGBXAGGSA-N 0 3 237.347 0.150 20 30 BCEDHN CC(C#N)C(=O)NCCS(=O)(=O)CC1CC1 ZINC000766610910 585504204 /nfs/dbraw/zinc/50/42/04/585504204.db2.gz BTTWUZXZZDMHQK-QMMMGPOBSA-N 0 3 244.316 0.087 20 30 BCEDHN C#CCNC(=O)CCN[C@@H](C)c1ccccn1 ZINC000766736602 585507278 /nfs/dbraw/zinc/50/72/78/585507278.db2.gz ZAXJGSUJWLFKOH-NSHDSACASA-N 0 3 231.299 0.872 20 30 BCEDHN C#CCCCN1CCC[C@@H]1CS(=O)(=O)NC ZINC000766915275 585511405 /nfs/dbraw/zinc/51/14/05/585511405.db2.gz BRTVHRCAZUALTE-LLVKDONJSA-N 0 3 244.360 0.413 20 30 BCEDHN CN1C(=O)CN(N=C2CCCN(C)CC2)C1=O ZINC000768380392 585537353 /nfs/dbraw/zinc/53/73/53/585537353.db2.gz REXOCVFMGGVBNO-UHFFFAOYSA-N 0 3 238.291 0.352 20 30 BCEDHN CN(CCN(C)C1CC1)CC(=O)NCCC#N ZINC000770684497 585579655 /nfs/dbraw/zinc/57/96/55/585579655.db2.gz DVVFNTUJJJOMQZ-UHFFFAOYSA-N 0 3 238.335 0.042 20 30 BCEDHN CCN1CCC(=NOCC(N)=O)[C@@H](C)C1 ZINC000771570895 585596674 /nfs/dbraw/zinc/59/66/74/585596674.db2.gz JLRPPXWULASYJM-QMMMGPOBSA-N 0 3 213.281 0.206 20 30 BCEDHN C#CCCCOC(=O)C1CCN(C)C1=O ZINC000772511644 585616969 /nfs/dbraw/zinc/61/69/69/585616969.db2.gz MEQUOOQAUBWFQK-SECBINFHSA-N 0 3 209.245 0.421 20 30 BCEDHN C#CCCCN1CCN([C@H]2CCOC2)CC1 ZINC000773482244 585637956 /nfs/dbraw/zinc/63/79/56/585637956.db2.gz KHKLRMDIDNXHQG-ZDUSSCGKSA-N 0 3 222.332 0.806 20 30 BCEDHN C#C[C@H](C)NC(=O)N[C@@H]1CN(C2CC2)C[C@H]1C ZINC000773593497 585641178 /nfs/dbraw/zinc/64/11/78/585641178.db2.gz SZYNASUPBDDUFK-JFGNBEQYSA-N 0 3 235.331 0.790 20 30 BCEDHN C#C[C@H](C)NC(=O)N[C@H]1CCN(C)[C@@H](C)C1 ZINC000773596315 585641438 /nfs/dbraw/zinc/64/14/38/585641438.db2.gz AYEDJZBCSVQBND-DCAQKATOSA-N 0 3 223.320 0.790 20 30 BCEDHN CC[C@@H]1CCCCN1CCNC(=O)C=NOC ZINC000773960324 585647153 /nfs/dbraw/zinc/64/71/53/585647153.db2.gz SEZHDGPUQAKCMH-LLVKDONJSA-N 0 3 241.335 0.999 20 30 BCEDHN C=C(CN(C)C)C(=O)N1CCO[C@@H](C)[C@H]1C ZINC000774065568 585649562 /nfs/dbraw/zinc/64/95/62/585649562.db2.gz PDOFLDBADBIMOC-MNOVXSKESA-N 0 3 226.320 0.740 20 30 BCEDHN C=C(CN(C)C)C(=O)N[C@@H](C)C(=O)N(C)CC ZINC000774094639 585650141 /nfs/dbraw/zinc/65/01/41/585650141.db2.gz FQSYNVOLSXWPPB-JTQLQIEISA-N 0 3 241.335 0.087 20 30 BCEDHN CC[C@@H](C#N)OC(=O)C1CCN(C)C1=O ZINC000774158024 585651802 /nfs/dbraw/zinc/65/18/02/585651802.db2.gz PZAHSTHTZMPSHO-JGVFFNPUSA-N 0 3 210.233 0.310 20 30 BCEDHN C[C@H](C#N)COC(=O)C1CCN(C)C1=O ZINC000774213870 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588239544 /nfs/dbraw/zinc/23/95/44/588239544.db2.gz OEOKTOMMUCDFRQ-VHSXEESVSA-N 0 3 227.308 0.886 20 30 BCEDHN CCC(C#N)C(=O)N[C@H]1CC(C)(C)OC1=O ZINC000845868141 588248858 /nfs/dbraw/zinc/24/88/58/588248858.db2.gz VKDXEGJQXFVFMT-YUMQZZPRSA-N 0 3 224.260 0.746 20 30 BCEDHN CCC(C#N)C(=O)N1CC[C@@H](C(=O)OC)[C@H]1C ZINC000845996686 588252893 /nfs/dbraw/zinc/25/28/93/588252893.db2.gz FVBKBDISMVZDAH-OPRDCNLKSA-N 0 3 238.287 0.946 20 30 BCEDHN CCC(C#N)C(=O)N[C@@H]1C(=O)OCC1(C)C ZINC000846127744 588258244 /nfs/dbraw/zinc/25/82/44/588258244.db2.gz BFTZJJQWMNCGGV-HTQZYQBOSA-N 0 3 224.260 0.604 20 30 BCEDHN CCC(C#N)C(=O)N[C@@]1(C)CCOC1=O ZINC000846191561 588259363 /nfs/dbraw/zinc/25/93/63/588259363.db2.gz WRFMYFOVLTYVTL-XVKPBYJWSA-N 0 3 210.233 0.358 20 30 BCEDHN C=C(CN(C)C)C(=O)N[C@@H](CCF)C(=O)OC ZINC000846423635 588265721 /nfs/dbraw/zinc/26/57/21/588265721.db2.gz COGSMDBCUCZJEB-VIFPVBQESA-N 0 3 246.282 0.122 20 30 BCEDHN C=C(CN(C)C)C(=O)N(C)[C@H](C)CCO ZINC000846597061 588278751 /nfs/dbraw/zinc/27/87/51/588278751.db2.gz RTROSIMAXHPLKX-SNVBAGLBSA-N 0 3 214.309 0.334 20 30 BCEDHN C#C[C@H](NCC[C@H]1CCNC1=O)[C@H]1CCCO1 ZINC000846856876 588293760 /nfs/dbraw/zinc/29/37/60/588293760.db2.gz DRGFJUQOFLAQCG-SDDRHHMPSA-N 0 3 236.315 0.283 20 30 BCEDHN C#C[C@@H](NCCCC(=O)N(C)C)[C@@H]1CCCO1 ZINC000846861858 588294219 /nfs/dbraw/zinc/29/42/19/588294219.db2.gz SHCKYQGJYDSILQ-NEPJUHHUSA-N 0 3 238.331 0.625 20 30 BCEDHN C[C@@H](C#N)OCCN(C)[C@@H]1CCC(=O)N(C)C1 ZINC000846921181 588296702 /nfs/dbraw/zinc/29/67/02/588296702.db2.gz OGEHIVBMIXHILD-WDEREUQCSA-N 0 3 239.319 0.468 20 30 BCEDHN C#CCNC(=O)CCN1CCC(C(C)=O)CC1 ZINC000846944410 588298100 /nfs/dbraw/zinc/29/81/00/588298100.db2.gz QHFQYANTQRYDHS-UHFFFAOYSA-N 0 3 236.315 0.427 20 30 BCEDHN C=C[C@@H]1OCC[C@H]1NC[C@H]1CN(CC)C(=O)O1 ZINC000846958493 588298482 /nfs/dbraw/zinc/29/84/82/588298482.db2.gz NUHNVAYNEVTOBI-AXFHLTTASA-N 0 3 240.303 0.760 20 30 BCEDHN C=C[C@@H]1OCC[C@H]1NC[C@@H]1CN(CC)C(=O)O1 ZINC000846958498 588298628 /nfs/dbraw/zinc/29/86/28/588298628.db2.gz NUHNVAYNEVTOBI-MXWKQRLJSA-N 0 3 240.303 0.760 20 30 BCEDHN C#C[C@@H]1CCCN(CCOCCOC)C1 ZINC000847018603 588301761 /nfs/dbraw/zinc/30/17/61/588301761.db2.gz LUHNEKJIQBCHKG-GFCCVEGCSA-N 0 3 211.305 0.995 20 30 BCEDHN C#C[C@H]1CCCN(CCOCCOC)C1 ZINC000847018604 588302045 /nfs/dbraw/zinc/30/20/45/588302045.db2.gz LUHNEKJIQBCHKG-LBPRGKRZSA-N 0 3 211.305 0.995 20 30 BCEDHN C#C[C@@H]1CCCN(C[C@@H]2COCCO2)C1 ZINC000847018758 588302127 /nfs/dbraw/zinc/30/21/27/588302127.db2.gz MMLFSEIFKMUPPG-VXGBXAGGSA-N 0 3 209.289 0.747 20 30 BCEDHN C#C[C@@H]1CCCN([C@H]2CCC(=O)NC2=O)C1 ZINC000847021911 588302765 /nfs/dbraw/zinc/30/27/65/588302765.db2.gz QKGAOYFWKRFEIS-ZJUUUORDSA-N 0 3 220.272 0.137 20 30 BCEDHN C[NH+](C)CCO[N-]C(=O)CCCCC#N ZINC000848159710 588362531 /nfs/dbraw/zinc/36/25/31/588362531.db2.gz GPTVOJQXHKADEM-UHFFFAOYSA-N 0 3 213.281 0.680 20 30 BCEDHN C=C(CN(C)C)C(=O)NCC1(COC)CC1 ZINC000848296860 588371367 /nfs/dbraw/zinc/37/13/67/588371367.db2.gz NHUBDUJQNIDEAB-UHFFFAOYSA-N 0 3 226.320 0.647 20 30 BCEDHN CCC(C)(C)N1CCN(C(=O)C=NOC)CC1 ZINC000848301418 588371475 /nfs/dbraw/zinc/37/14/75/588371475.db2.gz GJEKZHXZVVYLBK-UHFFFAOYSA-N 0 3 241.335 0.951 20 30 BCEDHN C=C(CO)C(=O)N[C@@H]1CCCN2CCCC[C@@H]12 ZINC000848351571 588372868 /nfs/dbraw/zinc/37/28/68/588372868.db2.gz FUOFTZMYCGVMBY-NEPJUHHUSA-N 0 3 238.331 0.668 20 30 BCEDHN C=C(CO)C(=O)N[C@H]1CCCN2CCCC[C@H]12 ZINC000848351572 588372903 /nfs/dbraw/zinc/37/29/03/588372903.db2.gz FUOFTZMYCGVMBY-NWDGAFQWSA-N 0 3 238.331 0.668 20 30 BCEDHN CON=CC(=O)N[C@@H]1CCCN2CCCC[C@@H]12 ZINC000848352098 588373120 /nfs/dbraw/zinc/37/31/20/588373120.db2.gz LIGUMOUCLOCADU-MNOVXSKESA-N 0 3 239.319 0.752 20 30 BCEDHN C=C(CN(C)C)C(=O)N(C[C@H](C)O)C1CC1 ZINC000848359882 588373888 /nfs/dbraw/zinc/37/38/88/588373888.db2.gz TWIAUXXMEXJLSE-JTQLQIEISA-N 0 3 226.320 0.476 20 30 BCEDHN CC(C#N)C(=O)NC[C@@H]1CN(C2CC2)C(=O)O1 ZINC000848364175 588374562 /nfs/dbraw/zinc/37/45/62/588374562.db2.gz FQCYCSYAVRAIKK-VXNVDRBHSA-N 0 3 237.259 0.245 20 30 BCEDHN C[C@@H](N)c1cn(CC2(CC#N)CC2)nn1 ZINC000849145378 588455358 /nfs/dbraw/zinc/45/53/58/588455358.db2.gz ZHNZPBFRCDCYMI-MRVPVSSYSA-N 0 3 205.265 0.992 20 30 BCEDHN C#CC[C@@H]1CCCN(C(=O)C(C)(C)N)C1 ZINC000850713851 588562985 /nfs/dbraw/zinc/56/29/85/588562985.db2.gz HGSULCLDDFUPNU-SNVBAGLBSA-N 0 3 208.305 0.986 20 30 BCEDHN COCCCNC(=O)C(C#N)C(=O)CCCF ZINC000850753019 588565080 /nfs/dbraw/zinc/56/50/80/588565080.db2.gz VBSNMOHNOQOXSJ-VIFPVBQESA-N 0 3 244.266 0.598 20 30 BCEDHN CC(C)NC(=O)C(C#N)C(=O)[C@H](C)CC#N ZINC000850762609 588565981 /nfs/dbraw/zinc/56/59/81/588565981.db2.gz ZTUOSQKLNSMJDG-RKDXNWHRSA-N 0 3 221.260 0.770 20 30 BCEDHN C=CCCNC(=O)N[C@H]1CNCCC1(F)F ZINC000851669001 588614156 /nfs/dbraw/zinc/61/41/56/588614156.db2.gz VBVLOBWIADJLPZ-QMMMGPOBSA-N 0 3 233.262 0.859 20 30 BCEDHN C#CCOCCN1CC[C@@H](C(=O)OC)C1 ZINC000851730473 588619238 /nfs/dbraw/zinc/61/92/38/588619238.db2.gz OWYWGZBQMFIPKQ-SNVBAGLBSA-N 0 3 211.261 0.131 20 30 BCEDHN C#CCOCCN1CCC[C@H](C(=O)OC)C1 ZINC000851747007 588622454 /nfs/dbraw/zinc/62/24/54/588622454.db2.gz DOTORGVBZGBMQT-NSHDSACASA-N 0 3 225.288 0.521 20 30 BCEDHN CC(C)CN(CCC#N)C[C@@H]1CNC(=O)C1 ZINC000851779712 588626906 /nfs/dbraw/zinc/62/69/06/588626906.db2.gz UWZXIWPKPVGBFY-NSHDSACASA-N 0 3 223.320 0.994 20 30 BCEDHN C#CCOCCN1CCC(O)(CC)CC1 ZINC000851787352 588628667 /nfs/dbraw/zinc/62/86/67/588628667.db2.gz UPAUKMHOCYMWRK-UHFFFAOYSA-N 0 3 211.305 0.873 20 30 BCEDHN C#CCOCCN(CC(N)=O)C(C)(C)C ZINC000851819245 588633494 /nfs/dbraw/zinc/63/34/94/588633494.db2.gz SWIMVBZHJGGTKM-UHFFFAOYSA-N 0 3 212.293 0.222 20 30 BCEDHN C#CCOCCN1CCN(CCCCO)CC1 ZINC000851849274 588635232 /nfs/dbraw/zinc/63/52/32/588635232.db2.gz SHTGWJPLVFUNMC-UHFFFAOYSA-N 0 3 240.347 0.026 20 30 BCEDHN C#CCCN1CCN(CCC(OC)OC)CC1 ZINC000851872283 588637592 /nfs/dbraw/zinc/63/75/92/588637592.db2.gz AOAXVWFNEOUCNM-UHFFFAOYSA-N 0 3 240.347 0.636 20 30 BCEDHN C#CCCN1CCN(C[C@H](COC)OC)CC1 ZINC000851872296 588637635 /nfs/dbraw/zinc/63/76/35/588637635.db2.gz AYKWVIZQVFZEBV-CYBMUJFWSA-N 0 3 240.347 0.289 20 30 BCEDHN C#CCCN1CCN(C[C@@H](COC)OC)CC1 ZINC000851872297 588637724 /nfs/dbraw/zinc/63/77/24/588637724.db2.gz AYKWVIZQVFZEBV-ZDUSSCGKSA-N 0 3 240.347 0.289 20 30 BCEDHN C#CCOCCN1C[C@H](C)N(C)C[C@H]1C ZINC000851887667 588640483 /nfs/dbraw/zinc/64/04/83/588640483.db2.gz SVSLONPFSQRRDM-NWDGAFQWSA-N 0 3 210.321 0.661 20 30 BCEDHN C#CCOCCN1CCN(C)[C@@H](C)[C@@H]1C ZINC000851889839 588640935 /nfs/dbraw/zinc/64/09/35/588640935.db2.gz PQZPMKMRESDULT-RYUDHWBXSA-N 0 3 210.321 0.661 20 30 BCEDHN C#CCOCCN1CC[C@H](O)C(C)(C)C1 ZINC000851968882 588649136 /nfs/dbraw/zinc/64/91/36/588649136.db2.gz UNMBOABODLMMGO-NSHDSACASA-N 0 3 211.305 0.729 20 30 BCEDHN C#C[C@H](C)N(C)C[C@H](OC)[C@@H]1CCOC1 ZINC000851990795 588653192 /nfs/dbraw/zinc/65/31/92/588653192.db2.gz WJUSCBVWVSLIGW-TUAOUCFPSA-N 0 3 211.305 0.991 20 30 BCEDHN C#C[C@](C)(CC)NC[C@@H](C)S(C)(=O)=O ZINC000852103370 588661519 /nfs/dbraw/zinc/66/15/19/588661519.db2.gz FWZNYRKKQHTXKC-NXEZZACHSA-N 0 3 217.334 0.811 20 30 BCEDHN C#CCOCCN1C[C@@H](C)N(C)[C@@H](C)C1 ZINC000852096526 588661830 /nfs/dbraw/zinc/66/18/30/588661830.db2.gz ZNALPPCEVGIBJT-TXEJJXNPSA-N 0 3 210.321 0.661 20 30 BCEDHN C#C[C@](C)(CC)N[C@@H](C)C(=O)NCC(=O)OC ZINC000852102142 588663074 /nfs/dbraw/zinc/66/30/74/588663074.db2.gz WHLNQKLHGFXKJQ-JOYOIKCWSA-N 0 3 240.303 0.056 20 30 BCEDHN C#C[C@@](C)(CC)[NH2+]CCCOC(=O)N=C(N)[O-] ZINC000852101786 588663148 /nfs/dbraw/zinc/66/31/48/588663148.db2.gz SXMOKEAYQUZJKU-NSHDSACASA-N 0 3 241.291 0.573 20 30 BCEDHN C#C[C@@](C)(CC)[NH2+]CCCOC([O-])=NC(N)=O ZINC000852101786 588663149 /nfs/dbraw/zinc/66/31/49/588663149.db2.gz SXMOKEAYQUZJKU-NSHDSACASA-N 0 3 241.291 0.573 20 30 BCEDHN C#C[C@@](C)(CC)NCCN1C(=O)CN(C)C1=O ZINC000852105492 588664189 /nfs/dbraw/zinc/66/41/89/588664189.db2.gz VYCPAWZIIOZKMR-LBPRGKRZSA-N 0 3 237.303 0.272 20 30 BCEDHN C#CCOCCN(C[C@H]1CCC(=O)N1)C(C)C ZINC000852176324 588669654 /nfs/dbraw/zinc/66/96/54/588669654.db2.gz ABLOHESUGHGHJW-GFCCVEGCSA-N 0 3 238.331 0.625 20 30 BCEDHN C#CCN(C)CCCNC(=O)N1CC[C@@H]2C[C@@H]2C1 ZINC000852359805 588679957 /nfs/dbraw/zinc/67/99/57/588679957.db2.gz NZNVJYVLSOZEEW-CHWSQXEVSA-N 0 3 249.358 0.993 20 30 BCEDHN C#CCOCCN(C)CCN(C)C(=O)OC ZINC000852566678 588690882 /nfs/dbraw/zinc/69/08/82/588690882.db2.gz ICVGTKVQTYCYQA-UHFFFAOYSA-N 0 3 228.292 0.266 20 30 BCEDHN CCN(C[C@H](O)CN1CCCC1)[C@@H](C)C#N ZINC000852641127 588693838 /nfs/dbraw/zinc/69/38/38/588693838.db2.gz MRTXOEWGRZPHCT-NWDGAFQWSA-N 0 3 225.336 0.677 20 30 BCEDHN C#CCN1CC[C@@H](CN2CCCC2=O)C1 ZINC000852682395 588695707 /nfs/dbraw/zinc/69/57/07/588695707.db2.gz ZKMIQJKECQRUSM-LLVKDONJSA-N 0 3 206.289 0.564 20 30 BCEDHN C#CCCN(CCOC)CCO[C@@H](C)C#N ZINC000852748472 588697124 /nfs/dbraw/zinc/69/71/24/588697124.db2.gz ACZDBKZBFXKACN-LBPRGKRZSA-N 0 3 224.304 0.887 20 30 BCEDHN C=C[C@H](CO)NCc1ccc2nonc2c1 ZINC000852714383 588697790 /nfs/dbraw/zinc/69/77/90/588697790.db2.gz LRJIYQSAZOUYSE-SECBINFHSA-N 0 3 219.244 0.859 20 30 BCEDHN C#CCCN(CCOC)CCOCC#C ZINC000852749717 588698659 /nfs/dbraw/zinc/69/86/59/588698659.db2.gz CVPHXUFOFPTZSU-UHFFFAOYSA-N 0 3 209.289 0.608 20 30 BCEDHN C#CCCN(CCOC)C[C@H](O)CSC ZINC000852748500 588699436 /nfs/dbraw/zinc/69/94/36/588699436.db2.gz BIVUIHVCESCTTC-NSHDSACASA-N 0 3 231.361 0.682 20 30 BCEDHN C#CCCN(CCOC)CCc1cncn1C ZINC000852748801 588699450 /nfs/dbraw/zinc/69/94/50/588699450.db2.gz HEDKGVDYORZYIA-UHFFFAOYSA-N 0 3 235.331 0.934 20 30 BCEDHN C#CCNC(=O)CNC1(COC)CCCCC1 ZINC000852771325 588701151 /nfs/dbraw/zinc/70/11/51/588701151.db2.gz MIJQQGCDOSYILY-UHFFFAOYSA-N 0 3 238.331 0.675 20 30 BCEDHN C=CC1CCN(C(=O)C2=NO[C@@H](CN)C2)CC1 ZINC000852838797 588707077 /nfs/dbraw/zinc/70/70/77/588707077.db2.gz OZTAKQWFAMXJBA-SNVBAGLBSA-N 0 3 237.303 0.515 20 30 BCEDHN C=C1CCN(C(=O)C2=NO[C@H](CN)C2)CC1 ZINC000852894768 588712137 /nfs/dbraw/zinc/71/21/37/588712137.db2.gz UGLOZXVAJGDPKP-VIFPVBQESA-N 0 3 223.276 0.269 20 30 BCEDHN C=CCNC(=S)NC1CCN(C)CC1 ZINC000013775607 589177918 /nfs/dbraw/zinc/17/79/18/589177918.db2.gz QGJMXKMHUFPDLK-UHFFFAOYSA-N 0 3 213.350 0.731 20 30 BCEDHN COC(=O)C1=CC[C@@H](NC(=O)C(C)C#N)C1 ZINC000862666045 589231713 /nfs/dbraw/zinc/23/17/13/589231713.db2.gz FROUBSRWADUTON-IONNQARKSA-N 0 3 222.244 0.524 20 30 BCEDHN CCc1[nH]nc(Cl)c1C=NNC(=N)N ZINC000863079464 589254630 /nfs/dbraw/zinc/25/46/30/589254630.db2.gz NSQSLVIZIKADOF-UHFFFAOYSA-N 0 3 214.660 0.442 20 30 BCEDHN C=CCNC(=S)NC[C@@H]1CCCN1C ZINC000863240865 589274485 /nfs/dbraw/zinc/27/44/85/589274485.db2.gz PGMGDOKZKSQCBR-VIFPVBQESA-N 0 3 213.350 0.731 20 30 BCEDHN C#CCCN1CCN([C@@H]2CCCC[C@H]2O)CC1 ZINC000119367881 589275204 /nfs/dbraw/zinc/27/52/04/589275204.db2.gz NRUSLZLAUWOPHM-ZIAGYGMSSA-N 0 3 236.359 0.931 20 30 BCEDHN C=C(CN(C)C)C(=O)N[C@H]1CO[C@H](C2CC2)C1 ZINC000863285250 589276404 /nfs/dbraw/zinc/27/64/04/589276404.db2.gz POHGIMCROQMDNY-NEPJUHHUSA-N 0 3 238.331 0.788 20 30 BCEDHN C#CC[C@H](CCOC)NC[C@H](O)C(F)(F)F ZINC000863588972 589302877 /nfs/dbraw/zinc/30/28/77/589302877.db2.gz IQVOPPPIKALIBO-BDAKNGLRSA-N 0 3 239.237 0.928 20 30 BCEDHN C#CC[C@@H](CCOC)NC(=O)C(=C)CN(C)C ZINC000863781150 589317318 /nfs/dbraw/zinc/31/73/18/589317318.db2.gz ITIQNAHISUSFIK-LBPRGKRZSA-N 0 3 238.331 0.649 20 30 BCEDHN C#CC[C@H](CCOC)NC(=O)CN(CC)CC ZINC000863786660 589318215 /nfs/dbraw/zinc/31/82/15/589318215.db2.gz FPNMEPQARLKBRE-GFCCVEGCSA-N 0 3 240.347 0.873 20 30 BCEDHN C#CC[C@H](COC)NC(=O)C(=C)CN(C)C ZINC000863805143 589320283 /nfs/dbraw/zinc/32/02/83/589320283.db2.gz VSFLCDHKERVQCM-LLVKDONJSA-N 0 3 224.304 0.259 20 30 BCEDHN C=C(CN(C)C)C(=O)NCCN(C)CC(F)F ZINC000863807784 589320666 /nfs/dbraw/zinc/32/06/66/589320666.db2.gz HKEBAFLCEYTXIN-UHFFFAOYSA-N 0 3 249.305 0.417 20 30 BCEDHN C#CCN(CC)C(=O)CN(C)C1CCC1 ZINC000863893862 589324139 /nfs/dbraw/zinc/32/41/39/589324139.db2.gz AVXNGPFSSCJMAV-UHFFFAOYSA-N 0 3 208.305 0.952 20 30 BCEDHN C#C[C@@H]1COCCN1C(=O)CN(C)C1CCC1 ZINC000863926351 589326786 /nfs/dbraw/zinc/32/67/86/589326786.db2.gz WRCCFJWXLXIFOP-LLVKDONJSA-N 0 3 236.315 0.331 20 30 BCEDHN CNC(=O)C(C#N)C(=O)C[C@H]1CCCCO1 ZINC000120121744 589381410 /nfs/dbraw/zinc/38/14/10/589381410.db2.gz LMCXPCZZIQNECH-BDAKNGLRSA-N 0 3 224.260 0.400 20 30 BCEDHN C=CCN1CCC(NC(=O)/C=C\COC)CC1 ZINC000865194511 589413837 /nfs/dbraw/zinc/41/38/37/589413837.db2.gz XDFJCUKMJOWCEA-PLNGDYQASA-N 0 3 238.331 0.956 20 30 BCEDHN Cc1cc(CNC[C@@H](O)[C@H](C)O)ccc1C#N ZINC000865738291 589459758 /nfs/dbraw/zinc/45/97/58/589459758.db2.gz FDLFKZMSXWCXCR-GXFFZTMASA-N 0 3 234.299 0.698 20 30 BCEDHN C#CCOc1ccc(CNC[C@H](O)[C@H](C)O)cc1 ZINC000865738017 589459809 /nfs/dbraw/zinc/45/98/09/589459809.db2.gz AQDMASKPKYGXSC-FZMZJTMJSA-N 0 3 249.310 0.530 20 30 BCEDHN Cc1cc(CNC[C@H](O)[C@H](C)O)ccc1C#N ZINC000865738290 589459897 /nfs/dbraw/zinc/45/98/97/589459897.db2.gz FDLFKZMSXWCXCR-GWCFXTLKSA-N 0 3 234.299 0.698 20 30 BCEDHN C#CCN(C)CCCNC(=O)Nc1ccncn1 ZINC000866004477 589472235 /nfs/dbraw/zinc/47/22/35/589472235.db2.gz YLBIUJSFKBUWJN-UHFFFAOYSA-N 0 3 247.302 0.553 20 30 BCEDHN CC(C#N)C(=O)NCc1nccnc1Cl ZINC000868238829 589552214 /nfs/dbraw/zinc/55/22/14/589552214.db2.gz FEWODHOMVYNPGL-ZCFIWIBFSA-N 0 3 224.651 0.906 20 30 BCEDHN C[C@@H](CN(C)C)NC(=O)[C@]1(C#N)CCCOC1 ZINC000868338152 589555689 /nfs/dbraw/zinc/55/56/89/589555689.db2.gz MMJUQJHDXXFRNN-JQWIXIFHSA-N 0 3 239.319 0.373 20 30 BCEDHN CN1C[C@@H]2CCN(C(=O)c3coc(C#N)c3)[C@@H]2C1 ZINC000868519458 589562399 /nfs/dbraw/zinc/56/23/99/589562399.db2.gz BTGVTLSGNOMFBK-JOYOIKCWSA-N 0 3 245.282 0.927 20 30 BCEDHN CN(C)CCONC(=O)c1ccccc1CC#N ZINC000868628482 589569029 /nfs/dbraw/zinc/56/90/29/589569029.db2.gz XKXYETJADPTXJK-UHFFFAOYSA-N 0 3 247.298 0.976 20 30 BCEDHN C=C(CN(C)C)C(=O)N(C)[C@@H]1CCCC[C@H]1O ZINC000869923742 589637676 /nfs/dbraw/zinc/63/76/76/589637676.db2.gz OWJSGLLYIIYAFQ-VXGBXAGGSA-N 0 3 240.347 0.866 20 30 BCEDHN C=C(CN(C)C)C(=O)NCC[C@H](O)C(F)F ZINC000870421945 589664024 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/nfs/dbraw/zinc/56/58/63/588565863.db2.gz UKEKFOAJGGZWGT-DTWKUNHWSA-N 0 3 237.259 0.008 20 30 BCEDHN C[C@@H](CC#N)C(=O)C(C#N)C(=O)NC1CC1 ZINC000850758348 588565923 /nfs/dbraw/zinc/56/59/23/588565923.db2.gz DBKGRUZXVARTBC-IONNQARKSA-N 0 3 219.244 0.524 20 30 BCEDHN CC(COC(=O)[C@@H](C)CC#N)[N+](=O)[O-] ZINC000851036700 588585597 /nfs/dbraw/zinc/58/55/97/588585597.db2.gz MMAAWCNYDWLEDD-NKWVEPMBSA-N 0 3 200.194 0.745 20 30 BCEDHN C=CCCNC(=O)N[C@@H]1CNCCC1(F)F ZINC000851669000 588614159 /nfs/dbraw/zinc/61/41/59/588614159.db2.gz VBVLOBWIADJLPZ-MRVPVSSYSA-N 0 3 233.262 0.859 20 30 BCEDHN C#CCOCCN1CCC[C@@H](C(=O)OCC)C1 ZINC000851713200 588615936 /nfs/dbraw/zinc/61/59/36/588615936.db2.gz CDCDSEGJDIXOIL-GFCCVEGCSA-N 0 3 239.315 0.911 20 30 BCEDHN C#CCOCCN(C[C@@H](C)C(=O)OC)C1CC1 ZINC000851748076 588622243 /nfs/dbraw/zinc/62/22/43/588622243.db2.gz ZVHUSXCKBWNZDR-LLVKDONJSA-N 0 3 239.315 0.910 20 30 BCEDHN C#CCOCCN1CCC([C@H](C)O)CC1 ZINC000851770166 588625511 /nfs/dbraw/zinc/62/55/11/588625511.db2.gz OWTMRENCLXAHPH-NSHDSACASA-N 0 3 211.305 0.729 20 30 BCEDHN C#CCOCCN1CCC(COC)CC1 ZINC000851770389 588625594 /nfs/dbraw/zinc/62/55/94/588625594.db2.gz XKZHURLCVDAMEH-UHFFFAOYSA-N 0 3 211.305 0.995 20 30 BCEDHN C#CCOCCN1CC[C@H](OCCOCC)C1 ZINC000851862718 588636052 /nfs/dbraw/zinc/63/60/52/588636052.db2.gz DXMZRIYBGMULKW-ZDUSSCGKSA-N 0 3 241.331 0.764 20 30 BCEDHN C#CCOCCN1C[C@H](C)N(C)C[C@@H]1C ZINC000851887668 588640370 /nfs/dbraw/zinc/64/03/70/588640370.db2.gz SVSLONPFSQRRDM-RYUDHWBXSA-N 0 3 210.321 0.661 20 30 BCEDHN C=C(Cl)CN[C@H](CC(N)=O)C1CCOCC1 ZINC000851925997 588644475 /nfs/dbraw/zinc/64/44/75/588644475.db2.gz GXQUPYVHVPVLLN-SNVBAGLBSA-N 0 3 246.738 0.999 20 30 BCEDHN C=CCCN(C)C[C@](O)(C(N)=O)c1ccccc1 ZINC000851974163 588650029 /nfs/dbraw/zinc/65/00/29/588650029.db2.gz UAKZOPVLTAOTSQ-CQSZACIVSA-N 0 3 248.326 0.867 20 30 BCEDHN C=CCN(CCOC)C[C@@H]1CCC(=O)O1 ZINC000851980205 588651006 /nfs/dbraw/zinc/65/10/06/588651006.db2.gz QNRUDSHAAXTYKH-JTQLQIEISA-N 0 3 213.277 0.826 20 30 BCEDHN C#CCOCCN1CC[C@@H]2NC(=O)OC[C@H]2C1 ZINC000852008534 588654717 /nfs/dbraw/zinc/65/47/17/588654717.db2.gz KJVUFNNUQVDDLN-MNOVXSKESA-N 0 3 238.287 0.067 20 30 BCEDHN C#C[C@@](C)(CC)NCCC(=O)N(C)OC ZINC000852103904 588663899 /nfs/dbraw/zinc/66/38/99/588663899.db2.gz VAHKUGRGSBBRIY-NSHDSACASA-N 0 3 212.293 0.788 20 30 BCEDHN C#CC1CCN([C@H]2CCN(CC)C2=O)CC1 ZINC000852207532 588672269 /nfs/dbraw/zinc/67/22/69/588672269.db2.gz JKLDAGOMKDVUSJ-LBPRGKRZSA-N 0 3 220.316 0.952 20 30 BCEDHN C#CCOCCNC1(CC(=O)OC)CC1 ZINC000852210310 588672351 /nfs/dbraw/zinc/67/23/51/588672351.db2.gz BHWCFHPSMGVSRV-UHFFFAOYSA-N 0 3 211.261 0.322 20 30 BCEDHN C#CCOCCN1CCC([C@@H](C)CO)CC1 ZINC000852213144 588673171 /nfs/dbraw/zinc/67/31/71/588673171.db2.gz GNNSIJJXXTVKST-LBPRGKRZSA-N 0 3 225.332 0.977 20 30 BCEDHN C=C(C)[C@H](CO)N1CC[C@H](N2CCOC2=O)C1 ZINC000852435711 588682036 /nfs/dbraw/zinc/68/20/36/588682036.db2.gz AHBZDAYQYHEBBX-QWRGUYRKSA-N 0 3 240.303 0.450 20 30 BCEDHN C=CCOCCN1CC[C@H](N2CCOC2=O)C1 ZINC000852442862 588682916 /nfs/dbraw/zinc/68/29/16/588682916.db2.gz MQZNBZYXWPYPNS-NSHDSACASA-N 0 3 240.303 0.716 20 30 BCEDHN C[C@H](C#N)N(C[C@H](O)CN1CCCC1)C1CC1 ZINC000852480956 588684411 /nfs/dbraw/zinc/68/44/11/588684411.db2.gz XWIYUKJVGNRKFF-DGCLKSJQSA-N 0 3 237.347 0.820 20 30 BCEDHN C[C@@H](C#N)OCCN(C)C[C@@H]1COCCO1 ZINC000852495371 588685334 /nfs/dbraw/zinc/68/53/34/588685334.db2.gz JPNKHXZWPCBLOP-WDEREUQCSA-N 0 3 228.292 0.262 20 30 BCEDHN C[C@@H](C#N)OCCN1CC[C@@]2(O)C[C@H]2C1 ZINC000852538335 588689312 /nfs/dbraw/zinc/68/93/12/588689312.db2.gz ZFODXHMNLMDDHD-GARJFASQSA-N 0 3 210.277 0.372 20 30 BCEDHN C#CCNC(=O)[C@H](C)N[C@@H]1C[C@@H](O)C12CCC2 ZINC000852583979 588692053 /nfs/dbraw/zinc/69/20/53/588692053.db2.gz BIYXWLWELGWHJB-HBNTYKKESA-N 0 3 236.315 0.017 20 30 BCEDHN C#CCNC(=O)[C@H](C)N1CC[C@H]2C[C@H]2C1 ZINC000852636636 588693585 /nfs/dbraw/zinc/69/35/85/588693585.db2.gz YUZFMVAYULBKGB-DCAQKATOSA-N 0 3 206.289 0.466 20 30 BCEDHN C[C@@H](C#N)OCCN1CCC2(COC2)C1 ZINC000852682939 588695324 /nfs/dbraw/zinc/69/53/24/588695324.db2.gz CNLJQDWEDCIPSD-JTQLQIEISA-N 0 3 210.277 0.637 20 30 BCEDHN C=C[C@H](CO)NC[C@H]1CN(C2CC2)C(=O)O1 ZINC000852714477 588697524 /nfs/dbraw/zinc/69/75/24/588697524.db2.gz QXVSDBJEXQBENV-SCZZXKLOSA-N 0 3 226.276 0.106 20 30 BCEDHN C=C[C@H](CO)NC[C@H](O)c1ccccn1 ZINC000852714969 588697787 /nfs/dbraw/zinc/69/77/87/588697787.db2.gz RRVXOSUOGFROFC-KOLCDFICSA-N 0 3 208.261 0.252 20 30 BCEDHN CCC(F)(F)C(=O)[N-][C@@H]1C[NH2+]C[C@H]1C#N ZINC000852874560 588709788 /nfs/dbraw/zinc/70/97/88/588709788.db2.gz AVJCPQIIIWDNGZ-RNFRBKRXSA-N 0 3 217.219 0.259 20 30 BCEDHN CCC(F)(F)C(=O)[N-][C@H]1C[NH2+]C[C@H]1C#N ZINC000852874561 588709930 /nfs/dbraw/zinc/70/99/30/588709930.db2.gz AVJCPQIIIWDNGZ-RQJHMYQMSA-N 0 3 217.219 0.259 20 30 BCEDHN C#CCN(C)CCCNC(=O)Cn1cncc1C ZINC000861837680 589180045 /nfs/dbraw/zinc/18/00/45/589180045.db2.gz HUNKVMVEBSYLCZ-UHFFFAOYSA-N 0 3 248.330 0.263 20 30 BCEDHN C=C(CN(C)C)C(=O)N1CCC[C@H]1COC ZINC000862963275 589248944 /nfs/dbraw/zinc/24/89/44/589248944.db2.gz GKDBAGCRLKPKIV-NSHDSACASA-N 0 3 226.320 0.742 20 30 BCEDHN C[C@@H](C#N)CNN=C1CN2C[C@@H]1CCC2 ZINC000863103978 589256163 /nfs/dbraw/zinc/25/61/63/589256163.db2.gz PQIAYKKNZKYZPE-UWVGGRQHSA-N 0 3 206.293 0.817 20 30 BCEDHN C[C@H]1CNC(NN=C2CCC(C)(O)CC2)=N1 ZINC000863104963 589256212 /nfs/dbraw/zinc/25/62/12/589256212.db2.gz HTCHPQZQORGXEK-YMNIQAILSA-N 0 3 224.308 0.605 20 30 BCEDHN C#CC[C@H](COC)NC[C@@H](O)c1ccccn1 ZINC000863589086 589302711 /nfs/dbraw/zinc/30/27/11/589302711.db2.gz JMPZDBMYYMXWFD-DGCLKSJQSA-N 0 3 234.299 0.743 20 30 BCEDHN C#CC[C@H](COC)NCCC(=O)N(C)OC ZINC000863590193 589302754 /nfs/dbraw/zinc/30/27/54/589302754.db2.gz GQCCQTFRIJTKSO-SNVBAGLBSA-N 0 3 228.292 0.024 20 30 BCEDHN C=CCN(C(=O)C(=O)N(CC)CCN)C(C)C ZINC000863749867 589314390 /nfs/dbraw/zinc/31/43/90/589314390.db2.gz DKMUYCDCDFHQAC-UHFFFAOYSA-N 0 3 241.335 0.217 20 30 BCEDHN CCC(C#N)C(=O)N1C[C@@H]2COC(=O)[C@@H]2C1 ZINC000863752546 589314474 /nfs/dbraw/zinc/31/44/74/589314474.db2.gz ZAXZHUWBXVKDKZ-DJLDLDEBSA-N 0 3 222.244 0.168 20 30 BCEDHN C[C@H]1CC(NC(=O)CN(C)C2CCC2)=NO1 ZINC000863901939 589324620 /nfs/dbraw/zinc/32/46/20/589324620.db2.gz IJHVQIMEVBNIKB-QMMMGPOBSA-N 0 3 225.292 0.709 20 30 BCEDHN C[C@H](CNC(=O)[C@@]1(C#N)CCCOC1)N(C)C ZINC000864829255 589397240 /nfs/dbraw/zinc/39/72/40/589397240.db2.gz YGQWPFVGGWFNGF-ZYHUDNBSSA-N 0 3 239.319 0.373 20 30 BCEDHN C=CCN1CCC(NC(=O)/C=C/COC)CC1 ZINC000865194512 589413989 /nfs/dbraw/zinc/41/39/89/589413989.db2.gz XDFJCUKMJOWCEA-SNAWJCMRSA-N 0 3 238.331 0.956 20 30 BCEDHN C#Cc1ccc(CNC[C@H](O)[C@@H](C)O)cc1 ZINC000865738337 589459731 /nfs/dbraw/zinc/45/97/31/589459731.db2.gz LLJWUPAHGNYHKP-MFKMUULPSA-N 0 3 219.284 0.499 20 30 BCEDHN C=CCNC(=O)C(C#N)C(=O)[C@@H]1CCCCO1 ZINC000121981305 589545681 /nfs/dbraw/zinc/54/56/81/589545681.db2.gz LCFZZWMUJCWYFG-UWVGGRQHSA-N 0 3 236.271 0.567 20 30 BCEDHN CCNCC(=O)N[C@H]1Cc2ccc(C#N)cc2C1 ZINC000868037364 589545967 /nfs/dbraw/zinc/54/59/67/589545967.db2.gz CLYICEWTLISRPO-ZDUSSCGKSA-N 0 3 243.310 0.751 20 30 BCEDHN CN1C[C@H]2CCN(C(=O)c3coc(C#N)c3)[C@H]2C1 ZINC000868519459 589562203 /nfs/dbraw/zinc/56/22/03/589562203.db2.gz BTGVTLSGNOMFBK-SKDRFNHKSA-N 0 3 245.282 0.927 20 30 BCEDHN C=CCCC(=O)N[C@H]1CCN(CC(C)(C)O)C1 ZINC000869781846 589629819 /nfs/dbraw/zinc/62/98/19/589629819.db2.gz YLYHFZPZNCHUSM-NSHDSACASA-N 0 3 240.347 0.914 20 30 BCEDHN C[C@H](C#N)C(=O)N[C@H]1CCN(CC(C)(C)O)C1 ZINC000869780891 589629872 /nfs/dbraw/zinc/62/98/72/589629872.db2.gz WHXUBIDUJJPPIW-ZJUUUORDSA-N 0 3 239.319 0.107 20 30 BCEDHN C=C(CN(C)C)C(=O)Nc1nnc(OC)s1 ZINC000870178693 589647764 /nfs/dbraw/zinc/64/77/64/589647764.db2.gz PJWJVIKBVUNWPN-UHFFFAOYSA-N 0 3 242.304 0.603 20 30 BCEDHN C#CCOCCC(=O)O[C@H](CC)CN(C)C ZINC000870549979 589674363 /nfs/dbraw/zinc/67/43/63/589674363.db2.gz KTKCNTCIGQXQQF-LLVKDONJSA-N 0 3 227.304 0.910 20 30 BCEDHN COCCNCCNC(=O)c1coc(C#N)c1 ZINC000870939021 589699260 /nfs/dbraw/zinc/69/92/60/589699260.db2.gz JHKNJGZSEJOULK-UHFFFAOYSA-N 0 3 237.259 0.117 20 30 BCEDHN COC(=O)[C@]12C[C@H]1C[C@H](NC(=O)C(C)C#N)C2 ZINC000871561345 589768430 /nfs/dbraw/zinc/76/84/30/589768430.db2.gz NTIOYZLDOFGURI-NHRVJRKFSA-N 0 3 236.271 0.604 20 30 BCEDHN C#CC[C@H](COC)NC[C@H](O)CC(C)(C)O ZINC000872216365 589895316 /nfs/dbraw/zinc/89/53/16/589895316.db2.gz SDESIAQMPVGNRP-GHMZBOCLSA-N 0 3 229.320 0.136 20 30 BCEDHN N=C(N)NN=Cc1ccnn1CC1CCC1 ZINC000872341335 589914450 /nfs/dbraw/zinc/91/44/50/589914450.db2.gz OAGIWZSBCVSIEP-UHFFFAOYSA-N 0 3 220.280 0.500 20 30 BCEDHN CN(C)c1ncc(C=NN2CCC2)n1C ZINC000872397544 589934347 /nfs/dbraw/zinc/93/43/47/589934347.db2.gz NVFWVQIJLHDHRR-UHFFFAOYSA-N 0 3 207.281 0.526 20 30 BCEDHN CC#CC(=O)N1CC[C@H]2[C@H]1CCCN2C ZINC000874827026 590138393 /nfs/dbraw/zinc/13/83/93/590138393.db2.gz AHGBVLIPEWPZDT-WDEREUQCSA-N 0 3 206.289 0.705 20 30 BCEDHN C=C(Cl)C[C@H](N)C(=O)N1C[C@H](C)N[C@@H](C)C1 ZINC000876529417 590209505 /nfs/dbraw/zinc/20/95/05/590209505.db2.gz COGNVHMTLYZJCB-GUBZILKMSA-N 0 3 245.754 0.665 20 30 BCEDHN C=C(Cl)C[C@@H](N)C(=O)N1C[C@@H](C)N[C@@H](C)C1 ZINC000876529418 590209714 /nfs/dbraw/zinc/20/97/14/590209714.db2.gz COGNVHMTLYZJCB-KXUCPTDWSA-N 0 3 245.754 0.665 20 30 BCEDHN C=C(Cl)C[C@@H](N)C(=O)NCCOC ZINC000876544142 590212544 /nfs/dbraw/zinc/21/25/44/590212544.db2.gz OHMQDAGYDNEZOL-SSDOTTSWSA-N 0 3 206.673 0.219 20 30 BCEDHN C=C(Cl)C[C@H](N)C(=O)NC[C@H]1CCCO1 ZINC000876544975 590213300 /nfs/dbraw/zinc/21/33/00/590213300.db2.gz DEDVFGQLZCRRDC-BDAKNGLRSA-N 0 3 232.711 0.752 20 30 BCEDHN C=C(Cl)C[C@@H](N)C(=O)N[C@H](C)C(=O)NCC ZINC000876564929 590216454 /nfs/dbraw/zinc/21/64/54/590216454.db2.gz OBPAMEVGXCAZGD-HTQZYQBOSA-N 0 3 247.726 0.097 20 30 BCEDHN C=C(Cl)C[C@H](N)C(=O)NCCCNC(C)=O ZINC000876599257 590220387 /nfs/dbraw/zinc/22/03/87/590220387.db2.gz YRWLAYCRJUPCQM-VIFPVBQESA-N 0 3 247.726 0.099 20 30 BCEDHN C=C(Cl)C[C@@H](N)C(=O)NCc1nc(C)no1 ZINC000876612009 590221698 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C#C[C@](C)(CC)NCC(=O)NCC1CC1 ZINC000384185019 710807348 /nfs/dbraw/zinc/80/73/48/710807348.db2.gz RXAINURYUUZUGT-GFCCVEGCSA-N 0 3 208.305 0.904 20 30 BCEDHN C#C[C@@](C)(CC)NCC(=O)N1CCOCC1 ZINC000384190593 710813607 /nfs/dbraw/zinc/81/36/07/710813607.db2.gz GXHZNDLICUQXLQ-LBPRGKRZSA-N 0 3 224.304 0.237 20 30 BCEDHN C#CCN1C[C@@H]2CN(C(=O)C(C)(C)F)C[C@@H]2C1 ZINC001048641053 710883833 /nfs/dbraw/zinc/88/38/33/710883833.db2.gz WLEVPEKNIWDDTL-PHIMTYICSA-N 0 3 238.306 0.758 20 30 BCEDHN C#CCN1C[C@@H]2CN(C(=O)[C@@H]3C[C@H]3C)C[C@@H]2C1 ZINC001048656284 710884107 /nfs/dbraw/zinc/88/41/07/710884107.db2.gz CBBXAEGTTITMIU-FVCCEPFGSA-N 0 3 232.327 0.666 20 30 BCEDHN C#CCN1C[C@@H]2CN(C(=O)C=C(C)C)C[C@@H]2C1 ZINC001048653620 710885187 /nfs/dbraw/zinc/88/51/87/710885187.db2.gz MHLXXJQZKHZEJR-BETUJISGSA-N 0 3 232.327 0.976 20 30 BCEDHN C#CCN1C[C@@H]2CN(C(=O)c3cn[nH]c3)C[C@@H]2C1 ZINC001048698064 710886650 /nfs/dbraw/zinc/88/66/50/710886650.db2.gz VIBNLGXJORYLIY-TXEJJXNPSA-N 0 3 244.298 0.047 20 30 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BCEDHN C[C@H](C#N)OCCN1C[C@@H](O)C(C)(C)C1 ZINC000388194418 711054001 /nfs/dbraw/zinc/05/40/01/711054001.db2.gz NOHHVKYNDSHDMH-NXEZZACHSA-N 0 3 212.293 0.618 20 30 BCEDHN C#C[C@H](C)NCc1cc(C(=O)OC)n(C)c1 ZINC000390568416 711125819 /nfs/dbraw/zinc/12/58/19/711125819.db2.gz ULNQHEGHIGBTIT-VIFPVBQESA-N 0 3 220.272 0.923 20 30 BCEDHN CC[C@H](C)[C@H](NCC#CCOC)C(N)=O ZINC000394432571 711191912 /nfs/dbraw/zinc/19/19/12/711191912.db2.gz WZWIOTYBTRNHOD-UWVGGRQHSA-N 0 3 212.293 0.126 20 30 BCEDHN C=CCCN1C[C@H](NC(=O)C(N)=O)CC[C@H]1C ZINC001071789527 711201758 /nfs/dbraw/zinc/20/17/58/711201758.db2.gz VFZKXNQZHKTOHQ-NXEZZACHSA-N 0 3 239.319 0.017 20 30 BCEDHN Cn1cc(C=NNC(=N)N)c2ccccc21 ZINC000380847155 710592010 /nfs/dbraw/zinc/59/20/10/710592010.db2.gz CIPYDIFPSXHGKT-UHFFFAOYSA-N 0 3 215.260 0.995 20 30 BCEDHN C#CCN1CC[C@@]2(C1)CCCN(C(C)=O)C2 ZINC001054060793 710922303 /nfs/dbraw/zinc/92/23/03/710922303.db2.gz RSUAYKVNVRINJE-CYBMUJFWSA-N 0 3 220.316 0.954 20 30 BCEDHN C#CC[C@@H](COC)NC[C@@H](O)C(F)(F)F ZINC000716340609 711572816 /nfs/dbraw/zinc/57/28/16/711572816.db2.gz NXOWTOVLEISYFM-JGVFFNPUSA-N 0 3 225.210 0.538 20 30 BCEDHN C=CCN(C)[C@H]1CCN(C(=O)c2nc[nH]n2)C1 ZINC000972568130 711633651 /nfs/dbraw/zinc/63/36/51/711633651.db2.gz ONAGZDFNFZYXMO-VIFPVBQESA-N 0 3 235.291 0.137 20 30 BCEDHN C#CCN(C)[C@H]1CCCN(C(=O)CC)C1 ZINC001027257192 711721238 /nfs/dbraw/zinc/72/12/38/711721238.db2.gz QUWGAURWHVIPTF-NSHDSACASA-N 0 3 208.305 0.952 20 30 BCEDHN C=CCN1C[C@@H]2CCN(C(=O)c3cc[nH]n3)[C@@H]2C1 ZINC001075569565 711729941 /nfs/dbraw/zinc/72/99/41/711729941.db2.gz XTVWRKUYQMUQAG-CMPLNLGQSA-N 0 3 246.314 0.742 20 30 BCEDHN C=CCN1C[C@@H]2CCN(C(=O)c3ccn[nH]3)[C@@H]2C1 ZINC001075569565 711729944 /nfs/dbraw/zinc/72/99/44/711729944.db2.gz XTVWRKUYQMUQAG-CMPLNLGQSA-N 0 3 246.314 0.742 20 30 BCEDHN C#CCN1CC[C@H](CNC(=O)c2ccnnc2)C1 ZINC001028827149 711767862 /nfs/dbraw/zinc/76/78/62/711767862.db2.gz OYBAMRRUXNMTTH-LLVKDONJSA-N 0 3 244.298 0.162 20 30 BCEDHN C#CCN1CC[C@H](CNC(=O)c2nonc2C)C1 ZINC001029017762 711771194 /nfs/dbraw/zinc/77/11/94/711771194.db2.gz UISWVTXARXECQX-SNVBAGLBSA-N 0 3 248.286 0.063 20 30 BCEDHN C#CCN[C@H]1C[C@@H](C)N(C(=O)c2cccnc2)C1 ZINC000987804354 711792294 /nfs/dbraw/zinc/79/22/94/711792294.db2.gz UYVHAHZPDDWANS-YPMHNXCESA-N 0 3 243.310 0.907 20 30 BCEDHN CC[C@H](CO)NCC(=O)Nc1cccc(C#N)c1 ZINC000916571656 711873151 /nfs/dbraw/zinc/87/31/51/711873151.db2.gz LOACNFYORRTRDH-LLVKDONJSA-N 0 3 247.298 0.857 20 30 BCEDHN C=CCN1CC[C@@H](N(C)C(=O)Cc2cc[nH]n2)C1 ZINC001032983150 711970421 /nfs/dbraw/zinc/97/04/21/711970421.db2.gz XBJBPNDQDKLWQQ-GFCCVEGCSA-N 0 3 248.330 0.671 20 30 BCEDHN CN(C)C(=O)CNC[C@@H](O)c1ccc(C#N)cc1 ZINC000037886641 711974278 /nfs/dbraw/zinc/97/42/78/711974278.db2.gz CJCASTYGMNYINZ-GFCCVEGCSA-N 0 3 247.298 0.269 20 30 BCEDHN C=CCCN1CC[C@H]1CNC(=O)[C@H]1CCOC1 ZINC001038093591 711978703 /nfs/dbraw/zinc/97/87/03/711978703.db2.gz ADHVUHAJUAVQFD-RYUDHWBXSA-N 0 3 238.331 0.790 20 30 BCEDHN C=CCCN1CC[C@@H]1CNC(=O)[C@H]1CCOC1 ZINC001038093590 711978777 /nfs/dbraw/zinc/97/87/77/711978777.db2.gz ADHVUHAJUAVQFD-NWDGAFQWSA-N 0 3 238.331 0.790 20 30 BCEDHN C=CCCN1CC[C@H]1CNC(=O)[C@@H]1CCOC1 ZINC001038093589 711978780 /nfs/dbraw/zinc/97/87/80/711978780.db2.gz ADHVUHAJUAVQFD-NEPJUHHUSA-N 0 3 238.331 0.790 20 30 BCEDHN C#CCNC(=O)[C@H](C)N1CC[C@H](C)[C@@H](CO)C1 ZINC000700445874 711995320 /nfs/dbraw/zinc/99/53/20/711995320.db2.gz OLVHHKLWKXSLJE-SDDRHHMPSA-N 0 3 238.331 0.075 20 30 BCEDHN N#CCCC[C@H](N)C(=O)N[C@@H]1C=CCC1 ZINC000700562569 711996189 /nfs/dbraw/zinc/99/61/89/711996189.db2.gz OSBPEXDYFKHGHY-ZJUUUORDSA-N 0 3 207.277 0.842 20 30 BCEDHN C=CC[C@H]1CCN(C(=O)[C@H](CN)OC)C1 ZINC000703705127 712084320 /nfs/dbraw/zinc/08/43/20/712084320.db2.gz FONCPFFXQXPYMK-UWVGGRQHSA-N 0 3 212.293 0.385 20 30 BCEDHN C#CCN(C)CCCNC(=O)O[C@@H](C)COC ZINC000704297763 712103159 /nfs/dbraw/zinc/10/31/59/712103159.db2.gz RXOMKXSCMFOVEL-NSHDSACASA-N 0 3 242.319 0.703 20 30 BCEDHN C#CCN(C)CCCNC(=O)c1ccnnc1C ZINC000706469903 712146883 /nfs/dbraw/zinc/14/68/83/712146883.db2.gz QMDZSWAXMUZXLB-UHFFFAOYSA-N 0 3 246.314 0.470 20 30 BCEDHN C[C@H](CC(C)(C)C#N)NCC(=O)N(C)C ZINC000709978687 712236563 /nfs/dbraw/zinc/23/65/63/712236563.db2.gz DFTHSMFHPYYNKH-SECBINFHSA-N 0 3 211.309 0.993 20 30 BCEDHN CN1CC[C@@H]1CNCc1ccc(C#N)o1 ZINC000712598441 712436701 /nfs/dbraw/zinc/43/67/01/712436701.db2.gz ITOSVWCTZLXIPC-SECBINFHSA-N 0 3 205.261 0.945 20 30 BCEDHN C#CC1(O)CCN(Cc2[nH]ncc2C)CC1 ZINC000715397002 712516308 /nfs/dbraw/zinc/51/63/08/712516308.db2.gz ASSQHEILXXDARM-UHFFFAOYSA-N 0 3 219.288 0.678 20 30 BCEDHN C#CC[C@@H](COC)NC1CC(S(C)(=O)=O)C1 ZINC000716830739 712577246 /nfs/dbraw/zinc/57/72/46/712577246.db2.gz YFDJZPHDVUEZCL-WHXUTIOJSA-N 0 3 245.344 0.190 20 30 BCEDHN C#CCOc1ccccc1CNC[C@H](O)[C@@H](C)O ZINC000717281089 712644200 /nfs/dbraw/zinc/64/42/00/712644200.db2.gz RZLMHOHINVFRMH-YPMHNXCESA-N 0 3 249.310 0.530 20 30 BCEDHN C[C@@H](O)[C@@H](O)CNCc1cc(C#N)cs1 ZINC000717286795 712645141 /nfs/dbraw/zinc/64/51/41/712645141.db2.gz FLRDCYATHCWYKE-XCBNKYQSSA-N 0 3 226.301 0.451 20 30 BCEDHN C[C@@H](O)[C@@H](O)CNCc1ccc(C#N)cc1 ZINC000717296758 712645573 /nfs/dbraw/zinc/64/55/73/712645573.db2.gz OQMCDYATEDHAOE-SKDRFNHKSA-N 0 3 220.272 0.390 20 30 BCEDHN C[C@H](O)[C@@H](O)CN[C@@H](C)c1cccc(C#N)c1 ZINC000717378094 712652777 /nfs/dbraw/zinc/65/27/77/712652777.db2.gz XFGAMZSQTKDRFA-KWBADKCTSA-N 0 3 234.299 0.951 20 30 BCEDHN Cc1cc(NCC#CCN(C)C)c(C#N)cn1 ZINC000717598169 712661209 /nfs/dbraw/zinc/66/12/09/712661209.db2.gz ABRYYYSBGDDXAS-UHFFFAOYSA-N 0 3 228.299 0.661 20 30 BCEDHN Cc1cc(NCC#CCN(C)C)n2ncnc2n1 ZINC000717625833 712661778 /nfs/dbraw/zinc/66/17/78/712661778.db2.gz CHWFLTUKSAUDTG-UHFFFAOYSA-N 0 3 244.302 0.410 20 30 BCEDHN Cc1ccc(O)c(C(=O)NCC#CCN(C)C)c1 ZINC000717679589 712664204 /nfs/dbraw/zinc/66/42/04/712664204.db2.gz LRGRILVNQXKDBJ-UHFFFAOYSA-N 0 3 246.310 0.995 20 30 BCEDHN Cc1nsc(NCC#CCN(C)C)n1 ZINC000717680231 712664233 /nfs/dbraw/zinc/66/42/33/712664233.db2.gz RYYKZCXSUHQJPS-UHFFFAOYSA-N 0 3 210.306 0.823 20 30 BCEDHN CN(C)CC#CCNC(=O)c1ccccc1O ZINC000717680523 712664265 /nfs/dbraw/zinc/66/42/65/712664265.db2.gz ZOAUDSSDWIYNHU-UHFFFAOYSA-N 0 3 232.283 0.687 20 30 BCEDHN C#CC[C@H](CO)NC[C@@](C)(O)C(F)(F)F ZINC000717734150 712667882 /nfs/dbraw/zinc/66/78/82/712667882.db2.gz UUDDVSCZNFXWOQ-HTQZYQBOSA-N 0 3 225.210 0.274 20 30 BCEDHN C#CC[C@@H](CO)NC[C@@H](O)c1ccccc1F ZINC000717785006 712676305 /nfs/dbraw/zinc/67/63/05/712676305.db2.gz AKDDCAWZKUETOT-GXFFZTMASA-N 0 3 237.274 0.833 20 30 BCEDHN C#CC[C@@H](CO)NCc1cncn1CC ZINC000717785427 712676648 /nfs/dbraw/zinc/67/66/48/712676648.db2.gz DPFMBNZLQJAWQM-JTQLQIEISA-N 0 3 207.277 0.377 20 30 BCEDHN C#CC[C@@H](CO)NCc1cn(C)nc1C ZINC000717785907 712676973 /nfs/dbraw/zinc/67/69/73/712676973.db2.gz GORPIEWFEMDIFO-NSHDSACASA-N 0 3 207.277 0.202 20 30 BCEDHN C#CC[C@@H](COC)NCc1cnc2n1CCC2 ZINC000719154705 712798751 /nfs/dbraw/zinc/79/87/51/712798751.db2.gz XDLVZDZEJKEAJU-NSHDSACASA-N 0 3 233.315 0.957 20 30 BCEDHN CC[C@H](C#N)C(=O)N[C@@H]1CCN(C)[C@H]1C ZINC000719353894 712805433 /nfs/dbraw/zinc/80/54/33/712805433.db2.gz KARYHRVCBOWMHR-IVZWLZJFSA-N 0 3 209.293 0.745 20 30 BCEDHN C[C@@H]1[C@H](NC(=O)C(C)(C)C#N)CCN1C ZINC000719356012 712805118 /nfs/dbraw/zinc/80/51/18/712805118.db2.gz XWRINLDQEUTGCB-RKDXNWHRSA-N 0 3 209.293 0.745 20 30 BCEDHN C[C@H]1[C@@H](Nc2cnc(C#N)cn2)CCN1C ZINC000719603906 712816046 /nfs/dbraw/zinc/81/60/46/712816046.db2.gz ULQQUWXGEBZZQK-WPRPVWTQSA-N 0 3 217.276 0.853 20 30 BCEDHN C[C@H]1[C@H](Nc2cncc(C#N)n2)CCN1C ZINC000719772579 712824028 /nfs/dbraw/zinc/82/40/28/712824028.db2.gz BFCSWEOYGBOIDQ-WCBMZHEXSA-N 0 3 217.276 0.853 20 30 BCEDHN C[C@H](C#N)C(=O)N1CC[C@H]2[C@H]1CCCN2C ZINC000720819014 712868091 /nfs/dbraw/zinc/86/80/91/712868091.db2.gz XFQGFLKZDPWYKO-OUAUKWLOSA-N 0 3 221.304 0.841 20 30 BCEDHN C#CCOCCN[C@@H](C)c1ccnn1C ZINC000380315835 712882818 /nfs/dbraw/zinc/88/28/18/712882818.db2.gz 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0.234 20 30 BCEDHN C#C[C@@H](NC[C@H](O)COC(C)C)[C@H]1CCCO1 ZINC000872205943 589892165 /nfs/dbraw/zinc/89/21/65/589892165.db2.gz MKOPZQSXJQNHJX-YNEHKIRRSA-N 0 3 241.331 0.543 20 30 BCEDHN C#C[C@@H](NC[C@@H](O)COC(C)C)[C@@H]1CCCO1 ZINC000872205941 589892373 /nfs/dbraw/zinc/89/23/73/589892373.db2.gz MKOPZQSXJQNHJX-UPJWGTAASA-N 0 3 241.331 0.543 20 30 BCEDHN C[C@H]1C(N=Nc2ccncc2)CCN1C ZINC000872363959 589920731 /nfs/dbraw/zinc/92/07/31/589920731.db2.gz YATAUPOREGOADT-VIFPVBQESA-N 0 3 204.277 0.995 20 30 BCEDHN C=C[C@H](O)C(=O)N1CC[C@H]2[C@@H]1CCCN2C ZINC000874825049 590142502 /nfs/dbraw/zinc/14/25/02/590142502.db2.gz IILNTUGQDJHDOR-DCAQKATOSA-N 0 3 224.304 0.228 20 30 BCEDHN CC(C#N)C(=O)N1CCNC(=O)CC12CCC2 ZINC000874918039 590155642 /nfs/dbraw/zinc/15/56/42/590155642.db2.gz SCGGRWNZLIIEIX-SECBINFHSA-N 0 3 235.287 0.417 20 30 BCEDHN C=C(Cl)C[C@@H](N)C(=O)NC[C@@H]1CCCO1 ZINC000876544976 590213061 /nfs/dbraw/zinc/21/30/61/590213061.db2.gz DEDVFGQLZCRRDC-DTWKUNHWSA-N 0 3 232.711 0.752 20 30 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BCEDHN COC[C@H](C)CNC(=O)[C@@H](N)CCCCC#N ZINC000594430704 348045830 /nfs/dbraw/zinc/04/58/30/348045830.db2.gz BEFKOSRDDLKUHE-MNOVXSKESA-N 0 3 241.335 0.796 20 30 BCEDHN N#CCCCC[C@@H](N)C(=O)NCCn1cccn1 ZINC000594436043 348046740 /nfs/dbraw/zinc/04/67/40/348046740.db2.gz LDUOCDFGWAQOOG-LLVKDONJSA-N 0 3 249.318 0.411 20 30 BCEDHN CCC[C@H](O)CNC(=O)[C@H](N)CCCCC#N ZINC000594434731 348046833 /nfs/dbraw/zinc/04/68/33/348046833.db2.gz SEPWYCQJGOIVPQ-WDEREUQCSA-N 0 3 241.335 0.675 20 30 BCEDHN N#CCCCC[C@H]([NH3+])C(=O)Nc1ccncc1[O-] ZINC000594469370 348053829 /nfs/dbraw/zinc/05/38/29/348053829.db2.gz VSRZJBHVCOIEBT-VIFPVBQESA-N 0 3 248.286 0.559 20 30 BCEDHN C[C@@H]1C[C@H](NC(=O)[C@@H](N)CCCCC#N)CO1 ZINC000594449782 348057501 /nfs/dbraw/zinc/05/75/01/348057501.db2.gz NUFNEDMLYUIJET-VWYCJHECSA-N 0 3 239.319 0.691 20 30 BCEDHN C[C@@H]1C[C@@H](NC(=O)[C@@H](N)CCCCC#N)CO1 ZINC000594449780 348057600 /nfs/dbraw/zinc/05/76/00/348057600.db2.gz NUFNEDMLYUIJET-MXWKQRLJSA-N 0 3 239.319 0.691 20 30 BCEDHN 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0.677 20 30 BCEDHN C#CCNC(=O)[C@H](C)N1CC[C@@H]2COC[C@H]2C1 ZINC000852669114 588694984 /nfs/dbraw/zinc/69/49/84/588694984.db2.gz MKDRZRGGXAPPFR-QJPTWQEYSA-N 0 3 236.315 0.093 20 30 BCEDHN C=C[C@H](CO)NC[C@@H]1CC(C(=O)OC)=C(C)O1 ZINC000852714419 588697696 /nfs/dbraw/zinc/69/76/96/588697696.db2.gz OKRDMOZUBDMPQP-ZJUUUORDSA-N 0 3 241.287 0.359 20 30 BCEDHN C=CCNC(=O)[C@H]1NCC12CCOCC2 ZINC000852773757 588701427 /nfs/dbraw/zinc/70/14/27/588701427.db2.gz DZSZEDHPMLKJCD-SECBINFHSA-N 0 3 210.277 0.057 20 30 BCEDHN C=CC[C@H](C)NC(=O)C1=NO[C@@H](CN)C1 ZINC000852843277 588707666 /nfs/dbraw/zinc/70/76/66/588707666.db2.gz UVCOXHBQCRWFJD-JGVFFNPUSA-N 0 3 211.265 0.171 20 30 BCEDHN C=CCCCN(C)C(=O)C1=NO[C@H](CN)C1 ZINC000852843734 588707737 /nfs/dbraw/zinc/70/77/37/588707737.db2.gz GDUPFVPHNYWJPU-VIFPVBQESA-N 0 3 225.292 0.515 20 30 BCEDHN C=CCOCCCNC(=O)[C@@]1(F)CCNC1 ZINC000852855471 588708479 /nfs/dbraw/zinc/70/84/79/588708479.db2.gz ZSMNYGYMNUGQBT-LLVKDONJSA-N 0 3 230.283 0.397 20 30 BCEDHN 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C=C(CN(C)C)C(=O)N1CCO[C@@H]2CCC[C@@H]21 ZINC000862859230 589244669 /nfs/dbraw/zinc/24/46/69/589244669.db2.gz DNPYHUWGPQWFCB-NWDGAFQWSA-N 0 3 238.331 0.884 20 30 BCEDHN CN(C)c1ccncc1C=NN1CCOC1=O ZINC000863163197 589265681 /nfs/dbraw/zinc/26/56/81/589265681.db2.gz SLGGRJKSHYDNQO-UHFFFAOYSA-N 0 3 234.259 0.934 20 30 BCEDHN NC(=NOCCN1CCCCC1)c1ccncn1 ZINC000863486655 589293312 /nfs/dbraw/zinc/29/33/12/589293312.db2.gz BPMBJVXEIMKJLH-UHFFFAOYSA-N 0 3 249.318 0.599 20 30 BCEDHN C#CC[C@@H](COC)NC[C@@H](C)S(C)(=O)=O ZINC000863588739 589301076 /nfs/dbraw/zinc/30/10/76/589301076.db2.gz FDLKONWNVKQCIN-ZJUUUORDSA-N 0 3 233.333 0.047 20 30 BCEDHN C#CC[C@@H](CCOC)NC[C@@H](C)S(C)(=O)=O ZINC000863589290 589302545 /nfs/dbraw/zinc/30/25/45/589302545.db2.gz LYFXTHCMJBNDAC-MNOVXSKESA-N 0 3 247.360 0.438 20 30 BCEDHN C#CC[C@H](CCOC)NCCS(=O)(=O)CC ZINC000863589213 589302718 /nfs/dbraw/zinc/30/27/18/589302718.db2.gz KOEGCGQZMRJUCN-LLVKDONJSA-N 0 3 247.360 0.439 20 30 BCEDHN C=C(CN(C)C)C(=O)NC[C@H]1C[C@@H](OC)C1 ZINC000863771633 589316056 /nfs/dbraw/zinc/31/60/56/589316056.db2.gz HVKFSDXLQUGCCT-PHIMTYICSA-N 0 3 226.320 0.645 20 30 BCEDHN C#CC[C@H](CCOC)NC(=O)CN(C)C(C)C ZINC000863789248 589318452 /nfs/dbraw/zinc/31/84/52/589318452.db2.gz YIJQLORIZVSXRN-GFCCVEGCSA-N 0 3 240.347 0.871 20 30 BCEDHN C#CC[C@@H](COC)NC(=O)[C@H](CC)N(C)C ZINC000863800327 589318530 /nfs/dbraw/zinc/31/85/30/589318530.db2.gz CKALOWGMRASUMP-QWRGUYRKSA-N 0 3 226.320 0.481 20 30 BCEDHN C#CC[C@@H](COC)NC(=O)Cc1nc[nH]c1C ZINC000863804157 589319821 /nfs/dbraw/zinc/31/98/21/589319821.db2.gz MCMIIMBABJMDAY-JTQLQIEISA-N 0 3 235.287 0.415 20 30 BCEDHN C#CCCN1CCN(CCCOC)CC1 ZINC000119804966 589334473 /nfs/dbraw/zinc/33/44/73/589334473.db2.gz ZLWCORZMWGJWQV-UHFFFAOYSA-N 0 3 210.321 0.664 20 30 BCEDHN OCCNN=Cc1ccc(N2CCOCC2)cc1 ZINC000864346064 589354717 /nfs/dbraw/zinc/35/47/17/589354717.db2.gz NBRFDHDAFUEJSK-UHFFFAOYSA-N 0 3 249.314 0.439 20 30 BCEDHN C[C@@H](CNC(=O)c1coc(C#N)c1)N(C)C 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232.349 0.706 20 30 BCEDHN C=C(Cl)CNC(=O)[C@H](C)NC1CC1 ZINC000295169974 534448344 /nfs/dbraw/zinc/44/83/44/534448344.db2.gz LGXPSGUGUGOKHF-ZETCQYMHSA-N 0 3 202.685 0.996 20 30 BCEDHN C=C1CCN(C[C@@H](O)CN2CCOCC2)CC1 ZINC000342177153 534465544 /nfs/dbraw/zinc/46/55/44/534465544.db2.gz HLXSRCCEHZQJHA-CYBMUJFWSA-N 0 3 240.347 0.332 20 30 BCEDHN C=CC1CCN([C@@H](C)C(=O)NC(N)=O)CC1 ZINC000111259312 534532362 /nfs/dbraw/zinc/53/23/62/534532362.db2.gz WAIQRHKUHDWNNS-QMMMGPOBSA-N 0 3 225.292 0.468 20 30 BCEDHN C=C[C@@H]1CCCCN1C(=O)C(C)S(C)(=O)=O ZINC000336097753 534552325 /nfs/dbraw/zinc/55/23/25/534552325.db2.gz KLDTYDZJXNYKTI-NXEZZACHSA-N 0 3 245.344 0.987 20 30 BCEDHN C=CCCC(=O)N1CCN(CCN(C)C)CC1 ZINC000338767811 534606946 /nfs/dbraw/zinc/60/69/46/534606946.db2.gz UFUQTTLASLHZQQ-UHFFFAOYSA-N 0 3 239.363 0.658 20 30 BCEDHN C=C[C@@](C)(O)CC(=O)N(C)[C@@H]1CCCN(C)C1 ZINC000354627889 534621071 /nfs/dbraw/zinc/62/10/71/534621071.db2.gz APNBFSHJNLLKSX-DGCLKSJQSA-N 0 3 240.347 0.866 20 30 BCEDHN C=CCCC(=O)N[C@@H](CO)CN1CCCCC1 ZINC000352856291 534621441 /nfs/dbraw/zinc/62/14/41/534621441.db2.gz FNSVKVAVMNRRNG-GFCCVEGCSA-N 0 3 240.347 0.916 20 30 BCEDHN C=C[C@H](CO)NC(=O)N[C@H]1CCCN(C)[C@@H]1C ZINC000359195605 534680057 /nfs/dbraw/zinc/68/00/57/534680057.db2.gz MPFYLUCEEBZDFK-MXWKQRLJSA-N 0 3 241.335 0.315 20 30 BCEDHN CC#CCNC(=O)N[C@@H]1CCN(C2CC2)C1 ZINC000342435160 534713957 /nfs/dbraw/zinc/71/39/57/534713957.db2.gz VVISYKAEUBDEBM-SNVBAGLBSA-N 0 3 221.304 0.546 20 30 BCEDHN C=CCN(CC=C)CCCN1C(=O)CNC1=O ZINC000102191027 534828203 /nfs/dbraw/zinc/82/82/03/534828203.db2.gz XTRGFJFGAGTFQG-UHFFFAOYSA-N 0 3 237.303 0.602 20 30 BCEDHN C=CCNC(=O)N1CC[C@@H]2CCN(C)[C@H]2C1 ZINC000371508526 534860656 /nfs/dbraw/zinc/86/06/56/534860656.db2.gz KCIFDCDFPCXNMX-QWRGUYRKSA-N 0 3 223.320 0.908 20 30 BCEDHN C=CCNC(=O)NC(=O)CN1C[C@H](C)C[C@@H]1C ZINC000354204534 534862332 /nfs/dbraw/zinc/86/23/32/534862332.db2.gz FNWNKLHEQAJPOY-ZJUUUORDSA-N 0 3 239.319 0.729 20 30 BCEDHN C=CCNC(=O)NC(=O)[C@@H](C)N(C)CCC ZINC000069091081 534862400 /nfs/dbraw/zinc/86/24/00/534862400.db2.gz BCCVDULXGKECCM-SECBINFHSA-N 0 3 227.308 0.729 20 30 BCEDHN C=CCOCC(=O)N[C@H]1CCN(C2CC2)C1 ZINC000355566289 534870592 /nfs/dbraw/zinc/87/05/92/534870592.db2.gz ALYOTUVBBDJYHV-JTQLQIEISA-N 0 3 224.304 0.542 20 30 BCEDHN C=CCOCCCN(CC(N)=O)C(C)C ZINC000347958015 534873862 /nfs/dbraw/zinc/87/38/62/534873862.db2.gz BFPQRXBFYMMOSR-UHFFFAOYSA-N 0 3 214.309 0.775 20 30 BCEDHN C=CCOCCCN(C)[C@]1(CO)CCOC1 ZINC000348044559 534873965 /nfs/dbraw/zinc/87/39/65/534873965.db2.gz ZZGMDRPHQUNHOL-LBPRGKRZSA-N 0 3 229.320 0.662 20 30 BCEDHN C=CCN1CC[C@@H](CN2CCOC2=O)C1 ZINC000496622781 526455996 /nfs/dbraw/zinc/45/59/96/526455996.db2.gz KNJLGFOUYBILKY-SNVBAGLBSA-N 0 3 210.277 0.947 20 30 BCEDHN C=CCN1CC[C@H](N(C)[C@H]2C[C@@H](OC)C2)C1=O ZINC000510107788 526503990 /nfs/dbraw/zinc/50/39/90/526503990.db2.gz COPJQCYEJMPAAG-TUAOUCFPSA-N 0 3 238.331 0.883 20 30 BCEDHN COC(=O)CCc1csc(NC(=N)N)n1 ZINC000195230093 536462047 /nfs/dbraw/zinc/46/20/47/536462047.db2.gz ICJLEEQMDSUTFN-UHFFFAOYSA-N 0 3 228.277 0.154 20 30 BCEDHN C#CCN1CCC(C(=O)NCc2ccc[nH]2)CC1 ZINC000174313786 526928414 /nfs/dbraw/zinc/92/84/14/526928414.db2.gz MMMPUKUPBOPBLV-UHFFFAOYSA-N 0 3 245.326 0.976 20 30 BCEDHN C#CCNC(=O)CCN1CCN(CC)C[C@@H]1C ZINC000491067494 526979245 /nfs/dbraw/zinc/97/92/45/526979245.db2.gz IMMUSKKSRAAGLZ-LBPRGKRZSA-N 0 3 237.347 0.152 20 30 BCEDHN C#CCNC(=O)N1CCN(C2CC2)C[C@@H](C)C1 ZINC000491427674 527008796 /nfs/dbraw/zinc/00/87/96/527008796.db2.gz LLTFXFAQROKIDF-LLVKDONJSA-N 0 3 235.331 0.745 20 30 BCEDHN C=CC[C@@H](C)NC(=O)NCCOCCN(C)C ZINC000471659590 527025527 /nfs/dbraw/zinc/02/55/27/527025527.db2.gz RKIGXGIMPMMOHT-LLVKDONJSA-N 0 3 243.351 0.828 20 30 BCEDHN C#CC[C@@H](C)NC(=O)C1CCN(CC#C)CC1 ZINC000490702173 527154151 /nfs/dbraw/zinc/15/41/51/527154151.db2.gz ZGOVOKVQOVOFPA-GFCCVEGCSA-N 0 3 232.327 0.860 20 30 BCEDHN C#C[C@@H](C)N(C)CCC(=O)N1CCN(C)CC1 ZINC000491048522 527213038 /nfs/dbraw/zinc/21/30/38/527213038.db2.gz YIOWGENNGAQYBI-GFCCVEGCSA-N 0 3 237.347 0.104 20 30 BCEDHN C#C[C@@H](NC[C@H](O)COCCOC)C(C)C ZINC000300854677 527292073 /nfs/dbraw/zinc/29/20/73/527292073.db2.gz FSVCZMJMGVFTAY-NWDGAFQWSA-N 0 3 229.320 0.258 20 30 BCEDHN C#C[C@H](CO)NC[C@@H](O)CCc1ccccc1 ZINC000491535651 527376658 /nfs/dbraw/zinc/37/66/58/527376658.db2.gz DRAJZOFAPVCWMC-KGLIPLIRSA-N 0 3 233.311 0.564 20 30 BCEDHN C#C[C@H](CO)NC[C@H](O)Cc1ccc(F)cc1 ZINC000491760646 527377266 /nfs/dbraw/zinc/37/72/66/527377266.db2.gz RYXOCPNAMOAAJM-CHWSQXEVSA-N 0 3 237.274 0.313 20 30 BCEDHN C=C[C@@H]1OCCC[C@H]1NC(=O)/C=C\CN(C)C ZINC000493614781 527466095 /nfs/dbraw/zinc/46/60/95/527466095.db2.gz RBRMDXCUIZSQRB-MCTUQULKSA-N 0 3 238.331 0.954 20 30 BCEDHN C=C[C@@H]1OCC[C@H]1NC[C@@H]1CN(C)C(=O)O1 ZINC000496690554 527516536 /nfs/dbraw/zinc/51/65/36/527516536.db2.gz JYFCXKKRGWEGSS-BBBLOLIVSA-N 0 3 226.276 0.370 20 30 BCEDHN C=CCN(C)CCC(=O)N(C)CC(=O)OC ZINC000494658258 527571800 /nfs/dbraw/zinc/57/18/00/527571800.db2.gz XCOKHYBHRRFEPH-UHFFFAOYSA-N 0 3 228.292 0.126 20 30 BCEDHN CC(C)[C@@H](C#N)NC(=O)/C=C\CN(C)C ZINC000492650979 528340491 /nfs/dbraw/zinc/34/04/91/528340491.db2.gz TYJLMGUTCXJUKS-WWQCOOJYSA-N 0 3 209.293 0.769 20 30 BCEDHN CCOC(=O)N1CC[C@H](NC(=O)C(C)C#N)C1 ZINC000495468333 529018661 /nfs/dbraw/zinc/01/86/61/529018661.db2.gz RSCJZMSBKOWYQG-BDAKNGLRSA-N 0 3 239.275 0.493 20 30 BCEDHN CC[C@H](CC#N)NC(=O)/C=C/CN(C)C ZINC000492607815 529295552 /nfs/dbraw/zinc/29/55/52/529295552.db2.gz ZXLYUNRSMRDYCT-BRAIEQGRSA-N 0 3 209.293 0.913 20 30 BCEDHN CC(C)[C@@H](C#N)NC(=O)/C=C/CN(C)C ZINC000265707439 535123445 /nfs/dbraw/zinc/12/34/45/535123445.db2.gz TYJLMGUTCXJUKS-BRAIEQGRSA-N 0 3 209.293 0.769 20 30 BCEDHN CCCN(C)CC(=O)N[C@@H](C#N)C(C)C ZINC000332499887 535251020 /nfs/dbraw/zinc/25/10/20/535251020.db2.gz IFEPZGBAJWOJSJ-JTQLQIEISA-N 0 3 211.309 0.993 20 30 BCEDHN CC(C)C[C@H]1C(=O)NCCN1C(=O)C(C)C#N ZINC000336161778 535325064 /nfs/dbraw/zinc/32/50/64/535325064.db2.gz MEKTZELTAPKCBL-ZJUUUORDSA-N 0 3 237.303 0.519 20 30 BCEDHN CCN(CC)C(=O)CCCNC(=O)C(C)C#N ZINC000357887326 535414959 /nfs/dbraw/zinc/41/49/59/535414959.db2.gz ZCYFOOCNDYPROO-JTQLQIEISA-N 0 3 239.319 0.911 20 30 BCEDHN CCN(CC)CC(=O)N(C)C[C@H](C)C#N ZINC000357830662 535487751 /nfs/dbraw/zinc/48/77/51/535487751.db2.gz KLKFMKCUYZBQHT-SNVBAGLBSA-N 0 3 211.309 0.946 20 30 BCEDHN CCOC(=O)C[C@@H](C)CNC(=O)C(C)C#N ZINC000341103469 535705806 /nfs/dbraw/zinc/70/58/06/535705806.db2.gz FQBCSFZOCLOORF-BDAKNGLRSA-N 0 3 226.276 0.852 20 30 BCEDHN CCN(C)CCNC(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000360082359 535751231 /nfs/dbraw/zinc/75/12/31/535751231.db2.gz KZWTURGTANAQTJ-GHMZBOCLSA-N 0 3 238.335 0.930 20 30 BCEDHN CN(C)CC[C@](C)(O)CNC(=O)C(C)(C)C#N ZINC000352120759 535925612 /nfs/dbraw/zinc/92/56/12/535925612.db2.gz KNLSZMCDSQMDCL-LBPRGKRZSA-N 0 3 241.335 0.355 20 30 BCEDHN CC[C@H]1CC[C@@H](C)N1CC(=O)NCC#N ZINC000408092213 536090824 /nfs/dbraw/zinc/09/08/24/536090824.db2.gz RPTQKMRZUVAZKQ-ZJUUUORDSA-N 0 3 209.293 0.889 20 30 BCEDHN CN(CCC#N)CCN1CCCOCC1 ZINC000361310319 536298652 /nfs/dbraw/zinc/29/86/52/536298652.db2.gz SMWJVKUJQBSUDK-UHFFFAOYSA-N 0 3 211.309 0.554 20 30 BCEDHN CN1CCC(CC(=O)N(CC#N)CC#N)CC1 ZINC000362730461 536336096 /nfs/dbraw/zinc/33/60/96/536336096.db2.gz XNLRRGOFVKDSLL-UHFFFAOYSA-N 0 3 234.303 0.594 20 30 BCEDHN CN1CCC[C@@H]1CNC(=O)NCC(C)(C)C#N ZINC000351916853 536371768 /nfs/dbraw/zinc/37/17/68/536371768.db2.gz IHLOKWDPDUHFEL-SNVBAGLBSA-N 0 3 238.335 0.930 20 30 BCEDHN COCC(C)(C)NCC(=O)NC1(C#N)CCC1 ZINC000346828649 536794855 /nfs/dbraw/zinc/79/48/55/536794855.db2.gz IVSYUCBWWILVPY-UHFFFAOYSA-N 0 3 239.319 0.563 20 30 BCEDHN C#CCSCCNc1ccncc1CO ZINC000892641641 582936336 /nfs/dbraw/zinc/93/63/36/582936336.db2.gz YDFVTDDZHDEXRK-UHFFFAOYSA-N 0 3 222.313 0.774 20 30 BCEDHN COc1cccc(CNC(=[NH2+])N(C)C)c1[O-] ZINC000264271134 537097321 /nfs/dbraw/zinc/09/73/21/537097321.db2.gz LUZMYHKNAXNLPG-UHFFFAOYSA-N 0 3 223.276 0.777 20 30 BCEDHN C#C[C@@](C)(CC)NCCN1C(=O)N[C@H](C)C1=O ZINC000852103774 583000778 /nfs/dbraw/zinc/00/07/78/583000778.db2.gz QPIPQFWSQSWRFM-SKDRFNHKSA-N 0 3 237.303 0.318 20 30 BCEDHN C#CCSCC(=O)OCC(C)[N+](=O)[O-] ZINC000893048821 583037669 /nfs/dbraw/zinc/03/76/69/583037669.db2.gz ZOGFRCSMICWUEH-ZETCQYMHSA-N 0 3 217.246 0.561 20 30 BCEDHN C=CCOCCNC[C@H](O)c1ccccn1 ZINC000853105632 588720408 /nfs/dbraw/zinc/72/04/08/588720408.db2.gz VBEWTQPLHQKTNE-LBPRGKRZSA-N 0 3 222.288 0.907 20 30 BCEDHN C[C@H]1CN=C(NN=C2CCCn3nccc32)N1 ZINC000853329955 588733597 /nfs/dbraw/zinc/73/35/97/588733597.db2.gz HKHWYYNEORTPSV-QMMMGPOBSA-N 0 3 232.291 0.318 20 30 BCEDHN CC(=NNC1=NC[C@H](C)N1)c1c[nH]cn1 ZINC000853329742 588733604 /nfs/dbraw/zinc/73/36/04/588733604.db2.gz DSWZGRZYSMSVJW-LURJTMIESA-N 0 3 206.253 0.071 20 30 BCEDHN CC[C@H]1CC(=NNC2=N[C@@H](C)CN2)CO1 ZINC000853330741 588733858 /nfs/dbraw/zinc/73/38/58/588733858.db2.gz UUIPKMNYKKLVDR-CBAPKCEASA-N 0 3 210.281 0.479 20 30 BCEDHN CC[C@@H]1CC(=NNC2=N[C@H](C)CN2)CO1 ZINC000853330743 588734010 /nfs/dbraw/zinc/73/40/10/588734010.db2.gz UUIPKMNYKKLVDR-VXNVDRBHSA-N 0 3 210.281 0.479 20 30 BCEDHN C#CCOCCOC(=O)C1CCCN(C)C1=O ZINC000853923234 588769302 /nfs/dbraw/zinc/76/93/02/588769302.db2.gz RFCQSRGOGUKWGY-JTQLQIEISA-N 0 3 239.271 0.048 20 30 BCEDHN C#C[C@@H](CC)NC(=O)N(C)CCN(C)C ZINC000854072896 588773131 /nfs/dbraw/zinc/77/31/31/588773131.db2.gz NBVJRXIKRXJVGJ-JTQLQIEISA-N 0 3 211.309 0.601 20 30 BCEDHN C=CCONC(=O)N[C@@H]1CCN(CCC)C1 ZINC000854118865 588775057 /nfs/dbraw/zinc/77/50/57/588775057.db2.gz XLGGQSBNXUDLRR-SNVBAGLBSA-N 0 3 227.308 0.888 20 30 BCEDHN CNC(=O)C(C#N)C(=O)CC[C@H]1CCCCO1 ZINC000111945576 588775756 /nfs/dbraw/zinc/77/57/56/588775756.db2.gz CYUHNMDGAJMIEE-ZJUUUORDSA-N 0 3 238.287 0.791 20 30 BCEDHN C=CCCN[C@@H]1CCN[C@H]1C(=O)OCC ZINC000854219120 588779894 /nfs/dbraw/zinc/77/98/94/588779894.db2.gz CZBRWUDYXRWWKN-NXEZZACHSA-N 0 3 212.293 0.446 20 30 BCEDHN C[NH+]1CCC(O[N-]C(=O)C#CC2CC2)CC1 ZINC000854358268 588785207 /nfs/dbraw/zinc/78/52/07/588785207.db2.gz SUIHWJUQINOSSR-UHFFFAOYSA-N 0 3 222.288 0.542 20 30 BCEDHN CC(C)C#CC(=O)N1CC[C@H]2CN(C)C[C@@H]21 ZINC000854600369 588796592 /nfs/dbraw/zinc/79/65/92/588796592.db2.gz SFQOQLKTSNBDCI-RYUDHWBXSA-N 0 3 220.316 0.808 20 30 BCEDHN C#C[C@@H](CO)NC(=O)[C@H](CC)N(CC)CC ZINC000854770100 588806028 /nfs/dbraw/zinc/80/60/28/588806028.db2.gz AJJMVXWAKZSHFZ-QWRGUYRKSA-N 0 3 226.320 0.217 20 30 BCEDHN C#C[C@H](CO)NC(=O)c1cccc(CN(C)C)c1 ZINC000854770408 588806800 /nfs/dbraw/zinc/80/68/00/588806800.db2.gz HIBIOZPFTRYNED-CYBMUJFWSA-N 0 3 246.310 0.472 20 30 BCEDHN CC#CC(=O)N1CCC[C@@]2(CCN(C)C2)C1 ZINC000854735580 588804675 /nfs/dbraw/zinc/80/46/75/588804675.db2.gz SMMPKMFVPFDFTI-ZDUSSCGKSA-N 0 3 220.316 0.954 20 30 BCEDHN C=C(CN(C)C)C(=O)NCC1CSC1 ZINC000854871780 588814957 /nfs/dbraw/zinc/81/49/57/588814957.db2.gz ICUMUHPRLJMASP-UHFFFAOYSA-N 0 3 214.334 0.583 20 30 BCEDHN Cc1oc(C#N)cc1C(=O)NOCCN(C)C ZINC000854945010 588817232 /nfs/dbraw/zinc/81/72/32/588817232.db2.gz GOJXKGIYZQSBBS-UHFFFAOYSA-N 0 3 237.259 0.683 20 30 BCEDHN C#Cc1ccc(C(=O)NOCCN(C)C)cn1 ZINC000854945962 588817968 /nfs/dbraw/zinc/81/79/68/588817968.db2.gz YGYKZVAMJLMWSQ-UHFFFAOYSA-N 0 3 233.271 0.286 20 30 BCEDHN C=CC[C@@H]1CCN1C(=O)[C@H]1CN2CCN1CCC2 ZINC000890555240 582475270 /nfs/dbraw/zinc/47/52/70/582475270.db2.gz GIVZLIUIPMETRA-CHWSQXEVSA-N 0 3 249.358 0.553 20 30 BCEDHN C=CC[C@H]1CCN1C(=O)C(C)S(C)(=O)=O ZINC000890562299 582478715 /nfs/dbraw/zinc/47/87/15/582478715.db2.gz VXIWXEZREZJEOX-BDAKNGLRSA-N 0 3 231.317 0.597 20 30 BCEDHN C=C(CN(C)C)C(=O)N1CC[C@H](O)[C@@H](F)C1 ZINC000890685278 582504024 /nfs/dbraw/zinc/50/40/24/582504024.db2.gz CHPUOPLTKSQFHD-UWVGGRQHSA-N 0 3 230.283 0.036 20 30 BCEDHN C=CC[C@@H](C)OC(=O)C1CCN(C)C1=O ZINC000860900218 582544007 /nfs/dbraw/zinc/54/40/07/582544007.db2.gz ARFZQVCODFPZTH-BDAKNGLRSA-N 0 3 211.261 0.973 20 30 BCEDHN C=CCOCC(=O)OCC(C)[N+](=O)[O-] ZINC000813108444 582586511 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585308731 /nfs/dbraw/zinc/30/87/31/585308731.db2.gz BLXRFAMKFXQIKO-GFCCVEGCSA-N 0 3 238.331 0.627 20 30 BCEDHN C#CCOCCC(=O)NCCN1CC[C@@H](C)C1 ZINC000755948080 585311133 /nfs/dbraw/zinc/31/11/33/585311133.db2.gz RZDLNDSFEKJYAX-GFCCVEGCSA-N 0 3 238.331 0.484 20 30 BCEDHN C#CCCNC(=O)N[C@@H]1CN(C2CC2)C[C@@H]1C ZINC000757749355 585345199 /nfs/dbraw/zinc/34/51/99/585345199.db2.gz AMHVAQHXDIJFFU-CMPLNLGQSA-N 0 3 235.331 0.792 20 30 BCEDHN C#CCNC(=S)N1CCCN(CC)CC1 ZINC000758218609 585352202 /nfs/dbraw/zinc/35/22/02/585352202.db2.gz ZZPDPOCLQQJNIA-UHFFFAOYSA-N 0 3 225.361 0.522 20 30 BCEDHN C#CCNC(=S)NC[C@H]1CCCN(C)C1 ZINC000758235933 585352642 /nfs/dbraw/zinc/35/26/42/585352642.db2.gz UYKHKQPYDKBCLK-SNVBAGLBSA-N 0 3 225.361 0.426 20 30 BCEDHN C#CCNC(=S)N[C@@H]1CCN(CC2CC2)C1 ZINC000758236762 585352663 /nfs/dbraw/zinc/35/26/63/585352663.db2.gz ZOKIVZXAKZWIJL-LLVKDONJSA-N 0 3 237.372 0.568 20 30 BCEDHN C#CCNC(=S)NC[C@@H]1CCCN(C)C1 ZINC000758235932 585352669 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211.305 0.995 20 30 BCEDHN CC(Cn1ccccc1=O)=NNC1=N[C@H](C)CN1 ZINC000761834558 585419780 /nfs/dbraw/zinc/41/97/80/585419780.db2.gz SAHDZSGAUPXEFP-SECBINFHSA-N 0 3 247.302 0.162 20 30 BCEDHN C=C(CN(C)C)C(=O)N(CC)CCOC ZINC000805233307 585422566 /nfs/dbraw/zinc/42/25/66/585422566.db2.gz DJCWFZRHPORGHX-UHFFFAOYSA-N 0 3 214.309 0.599 20 30 BCEDHN N#CC(C(=O)NC1CC1)C(=O)[C@H]1CCSC1 ZINC000762069381 585425516 /nfs/dbraw/zinc/42/55/16/585425516.db2.gz QLTNJKODDMRRDZ-IONNQARKSA-N 0 3 238.312 0.727 20 30 BCEDHN C[C@@H](N[C@H](CO)C1CC1)C(=O)N(C)CCC#N ZINC000763066217 585442633 /nfs/dbraw/zinc/44/26/33/585442633.db2.gz IHKCEZNGXRKULQ-MWLCHTKSSA-N 0 3 239.319 0.107 20 30 BCEDHN C[C@H](N[C@H](CO)C1CC1)C(=O)N(C)CCC#N ZINC000763066215 585442660 /nfs/dbraw/zinc/44/26/60/585442660.db2.gz IHKCEZNGXRKULQ-GXSJLCMTSA-N 0 3 239.319 0.107 20 30 BCEDHN CC#CC(=O)NC1CCN(C2CC2)CC1 ZINC000764039975 585459033 /nfs/dbraw/zinc/45/90/33/585459033.db2.gz DEGZGVCOGJSFCA-UHFFFAOYSA-N 0 3 206.289 0.753 20 30 BCEDHN C=C(CN(C)C)C(=O)N1CCO[C@H](CC)C1 ZINC000764138970 585460636 /nfs/dbraw/zinc/46/06/36/585460636.db2.gz YQXFCMDUQCAYTH-LLVKDONJSA-N 0 3 226.320 0.742 20 30 BCEDHN C=C(CN(C)C)C(=O)NC1CCOCC1 ZINC000764388895 585464621 /nfs/dbraw/zinc/46/46/21/585464621.db2.gz BUKMXINOYDURNS-UHFFFAOYSA-N 0 3 212.293 0.399 20 30 BCEDHN C=C(CN(C)C)C(=O)N(C)CCCOC ZINC000764439994 585465542 /nfs/dbraw/zinc/46/55/42/585465542.db2.gz BLHDPBFHSJBJJS-UHFFFAOYSA-N 0 3 214.309 0.599 20 30 BCEDHN C#CCN1CCC(N2CCN(C)CC2)CC1 ZINC000764480231 585466617 /nfs/dbraw/zinc/46/66/17/585466617.db2.gz GSKPBHWTRICLJZ-UHFFFAOYSA-N 0 3 221.348 0.331 20 30 BCEDHN C=C(CN(C)C)C(=O)N1CCC2(C1)OCCO2 ZINC000764495343 585466674 /nfs/dbraw/zinc/46/66/74/585466674.db2.gz SGTWJRGQSCLLLQ-UHFFFAOYSA-N 0 3 240.303 0.080 20 30 BCEDHN C=C(CN(C)C)C(=O)N[C@@H](C)CCCO ZINC000764611945 585468755 /nfs/dbraw/zinc/46/87/55/585468755.db2.gz YHPADXLXKWXIMR-JTQLQIEISA-N 0 3 214.309 0.381 20 30 BCEDHN C=C(CN(C)C)C(=O)N[C@@H]1CCCC[C@H]1O ZINC000764629424 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C#CCOCCN(C)[C@H]1C[C@@H](C(=O)OC)C1 ZINC000852695277 588696346 /nfs/dbraw/zinc/69/63/46/588696346.db2.gz DTZAEKNHJFDYBO-PHIMTYICSA-N 0 3 225.288 0.520 20 30 BCEDHN C=C[C@H](CO)NC[C@@H]1CN(C2CC2)C(=O)O1 ZINC000852714476 588697595 /nfs/dbraw/zinc/69/75/95/588697595.db2.gz QXVSDBJEXQBENV-PSASIEDQSA-N 0 3 226.276 0.106 20 30 BCEDHN C=C[C@H](CO)NC[C@@H]1COC(C)(C)O1 ZINC000852714176 588697626 /nfs/dbraw/zinc/69/76/26/588697626.db2.gz CSBMOULHWPABHD-RKDXNWHRSA-N 0 3 201.266 0.274 20 30 BCEDHN C=CCNC(=O)[C@@H]1NCC12CCOCC2 ZINC000852773758 588701419 /nfs/dbraw/zinc/70/14/19/588701419.db2.gz DZSZEDHPMLKJCD-VIFPVBQESA-N 0 3 210.277 0.057 20 30 BCEDHN C=CCCCCCNC(=O)C1=NO[C@@H](CN)C1 ZINC000852896757 588712053 /nfs/dbraw/zinc/71/20/53/588712053.db2.gz GYYOETFQEWZFFQ-SNVBAGLBSA-N 0 3 239.319 0.953 20 30 BCEDHN O=C(C#CC1CC1)N1CC[C@H](N2CC[C@@H](O)C2)C1 ZINC000861720190 589175936 /nfs/dbraw/zinc/17/59/36/589175936.db2.gz VFWNNCZZHWEZLG-QWHCGFSZSA-N 0 3 248.326 0.067 20 30 BCEDHN 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/nfs/dbraw/zinc/32/00/76/589320076.db2.gz VSFLCDHKERVQCM-NSHDSACASA-N 0 3 224.304 0.259 20 30 BCEDHN C=C[C@@](C)(O)c1cn(CCN2CCCC2)nn1 ZINC000864651964 589388221 /nfs/dbraw/zinc/38/82/21/589388221.db2.gz GDEIWCJEQPHKDW-GFCCVEGCSA-N 0 3 236.319 0.767 20 30 BCEDHN C=C[C@H](CO)NCc1cnc2c(cnn2C)c1 ZINC000865632749 589452499 /nfs/dbraw/zinc/45/24/99/589452499.db2.gz SKASOPPKDXPNHS-LLVKDONJSA-N 0 3 232.287 0.605 20 30 BCEDHN C#CCOc1ccc(CN[C@H]2COC[C@H]2O)cc1 ZINC000865666190 589455102 /nfs/dbraw/zinc/45/51/02/589455102.db2.gz BOULRLLAOCWEAP-UONOGXRCSA-N 0 3 247.294 0.548 20 30 BCEDHN CN1CCC[C@H]1CNC(=O)c1coc(C#N)c1 ZINC000865808617 589462689 /nfs/dbraw/zinc/46/26/89/589462689.db2.gz QAVAYNHMTDFGDH-JTQLQIEISA-N 0 3 233.271 0.975 20 30 BCEDHN N#Cc1cc(C(=O)NC[C@@H]2C[C@H](F)CN2)co1 ZINC000867975424 589541944 /nfs/dbraw/zinc/54/19/44/589541944.db2.gz UPJNPHSXWIIGFQ-IUCAKERBSA-N 0 3 237.234 0.581 20 30 BCEDHN N#Cc1cc(C(=O)N[C@H](CN)C(F)(F)F)co1 ZINC000867983085 589542225 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XXFDKRBZXYEFKY-ZETCQYMHSA-N 0 3 220.280 0.081 20 30 BCEDHN CCOC(=O)[C@@H](C)C1CN(C(=O)C(C)C#N)C1 ZINC000874722490 590125419 /nfs/dbraw/zinc/12/54/19/590125419.db2.gz HARBESFGXVKLMN-IUCAKERBSA-N 0 3 238.287 0.804 20 30 BCEDHN C=C(CN(C)C)C(=O)N1CC[C@H](C(C)(C)O)C1 ZINC000874875366 590151457 /nfs/dbraw/zinc/15/14/57/590151457.db2.gz YKOHVOLTZFOYLU-NSHDSACASA-N 0 3 240.347 0.724 20 30 BCEDHN C#CCNC(=O)c1cccc2c1CCNC2 ZINC000125655263 590176602 /nfs/dbraw/zinc/17/66/02/590176602.db2.gz UGKRNQBBRDRACH-UHFFFAOYSA-N 0 3 214.268 0.695 20 30 BCEDHN C=C(Cl)C[C@H](N)C(=O)NCCCOC ZINC000876546619 590207281 /nfs/dbraw/zinc/20/72/81/590207281.db2.gz NQSCWEDGLRDTQL-QMMMGPOBSA-N 0 3 220.700 0.609 20 30 BCEDHN C=C(Cl)C[C@H](N)C(=O)N1C[C@@H](C)N[C@H](C)C1 ZINC000876529416 590209876 /nfs/dbraw/zinc/20/98/76/590209876.db2.gz COGNVHMTLYZJCB-BBBLOLIVSA-N 0 3 245.754 0.665 20 30 BCEDHN CN1CCN(C(=O)C#CC(C)(C)C)[C@H](CN)C1 ZINC000876542289 590212622 /nfs/dbraw/zinc/21/26/22/590212622.db2.gz NBAIVPQVWREGIQ-LLVKDONJSA-N 0 3 237.347 0.137 20 30 BCEDHN C=C(Cl)C[C@H](N)C(=O)N[C@H](C)COC ZINC000876549821 590214384 /nfs/dbraw/zinc/21/43/84/590214384.db2.gz KBDUJIAJZAGJOI-SFYZADRCSA-N 0 3 220.700 0.607 20 30 BCEDHN C=C(Cl)C[C@@H](N)C(=O)NCC(=O)NCCC ZINC000876560471 590215764 /nfs/dbraw/zinc/21/57/64/590215764.db2.gz FLHNUMLXOJJCOH-MRVPVSSYSA-N 0 3 247.726 0.099 20 30 BCEDHN CCN(CC(=O)NC)C[C@H](C)CCC#N ZINC000876577614 590218091 /nfs/dbraw/zinc/21/80/91/590218091.db2.gz GHHDXAQCTDFZJI-SNVBAGLBSA-N 0 3 211.309 0.994 20 30 BCEDHN C=C(Cl)C[C@@H](N)C(=O)NCCC(=O)OCC ZINC000876579499 590218239 /nfs/dbraw/zinc/21/82/39/590218239.db2.gz UEKQOTTXEHJPDV-MRVPVSSYSA-N 0 3 248.710 0.526 20 30 BCEDHN C=C(Cl)C[C@H](N)C(=O)N(CC)CC(=O)NC ZINC000876589327 590219122 /nfs/dbraw/zinc/21/91/22/590219122.db2.gz KFZLDOSCKCGWNB-QMMMGPOBSA-N 0 3 247.726 0.051 20 30 BCEDHN C=C(Cl)C[C@H](N)C(=O)NC1CCOCC1 ZINC000876593999 590219711 /nfs/dbraw/zinc/21/97/11/590219711.db2.gz QKXVRYIAUXMYOY-VIFPVBQESA-N 0 3 232.711 0.752 20 30 BCEDHN C=C(Cl)C[C@@H](N)C(=O)NC(C)(C)C(=O)OC ZINC000876600238 590220550 /nfs/dbraw/zinc/22/05/50/590220550.db2.gz DBQOQSVHVPJYEX-SSDOTTSWSA-N 0 3 248.710 0.524 20 30 BCEDHN C=C(Cl)C[C@@H](N)C(=O)NCCOCC1CC1 ZINC000876626085 590223513 /nfs/dbraw/zinc/22/35/13/590223513.db2.gz OCIMWYLTSZBCJB-SNVBAGLBSA-N 0 3 246.738 0.999 20 30 BCEDHN C[C@@H](CCC#N)CN1CCCNC(=O)C1 ZINC000876640370 590224744 /nfs/dbraw/zinc/22/47/44/590224744.db2.gz SKHFNPIFNORQNF-JTQLQIEISA-N 0 3 209.293 0.748 20 30 BCEDHN C=C(Cl)C[C@@H](N)C(=O)N(C)[C@H]1CCOC1 ZINC000876647183 590225592 /nfs/dbraw/zinc/22/55/92/590225592.db2.gz ILZMVYPOOSRQEJ-DTWKUNHWSA-N 0 3 232.711 0.704 20 30 BCEDHN C=C(Cl)C[C@H](N)C(=O)NCC1(CO)CC1 ZINC000876656593 590226679 /nfs/dbraw/zinc/22/66/79/590226679.db2.gz QQYHZNSNNMWROZ-QMMMGPOBSA-N 0 3 232.711 0.345 20 30 BCEDHN C=C(Cl)C[C@H](N)C(=O)NCc1cc(C)n[nH]1 ZINC000876656366 590226787 /nfs/dbraw/zinc/22/67/87/590226787.db2.gz MGAHPUIBIXAPPL-VIFPVBQESA-N 0 3 242.710 0.804 20 30 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CC(C)(C#N)C(=O)N[C@@H](CO)CN1CCCC1 ZINC000588867072 344196737 /nfs/dbraw/zinc/19/67/37/344196737.db2.gz IGXZDWXECJKCQN-SNVBAGLBSA-N 0 3 239.319 0.109 20 30 BCEDHN C#CCSCCNCc1cncn1C ZINC000152917425 166202782 /nfs/dbraw/zinc/20/27/82/166202782.db2.gz CJJLLMOVKYHTSP-UHFFFAOYSA-N 0 3 209.318 0.876 20 30 BCEDHN CC(C#N)C(=O)N[C@@H]1CO[C@@H](C2CC2)C1 ZINC000600522294 344255047 /nfs/dbraw/zinc/25/50/47/344255047.db2.gz NFOOQYRYHCGTCF-FKTZTGRPSA-N 0 3 208.261 0.830 20 30 BCEDHN COCCCN1CCCN(CC#N)CC1 ZINC000081085674 344261903 /nfs/dbraw/zinc/26/19/03/344261903.db2.gz MSKGUWPLSGVWQK-UHFFFAOYSA-N 0 3 211.309 0.554 20 30 BCEDHN C[C@@H]1C[C@@H](C)N1C[C@@H](O)CN(C)CCC#N ZINC000570781768 323070062 /nfs/dbraw/zinc/07/00/62/323070062.db2.gz HSGKUNGKCHUXGC-UTUOFQBUSA-N 0 3 225.336 0.675 20 30 BCEDHN Cc1cc(CNC[C@@H](O)CC2(C#N)CC2)n(C)n1 ZINC000600740502 344366771 /nfs/dbraw/zinc/36/67/71/344366771.db2.gz IMZCUEZHFPLLOS-LBPRGKRZSA-N 0 3 248.330 0.873 20 30 BCEDHN Cc1c(CNC[C@@H](O)CC2(C#N)CC2)cnn1C ZINC000600729556 344364005 /nfs/dbraw/zinc/36/40/05/344364005.db2.gz BEOBGOVZEGBHKH-LBPRGKRZSA-N 0 3 248.330 0.873 20 30 BCEDHN Cc1cc(CNC[C@H](O)CC2(C#N)CC2)n[nH]1 ZINC000600729694 344364116 /nfs/dbraw/zinc/36/41/16/344364116.db2.gz ZTMPOXZLUFBNKC-LLVKDONJSA-N 0 3 234.303 0.863 20 30 BCEDHN Cc1cc(CNC[C@H](O)CC2(C#N)CC2)[nH]n1 ZINC000600729694 344364119 /nfs/dbraw/zinc/36/41/19/344364119.db2.gz ZTMPOXZLUFBNKC-LLVKDONJSA-N 0 3 234.303 0.863 20 30 BCEDHN CC(C#N)C(=O)N1CC[C@@H](CO)C[C@H]1C ZINC000600771307 344372095 /nfs/dbraw/zinc/37/20/95/344372095.db2.gz JURHGTQIUHZNEU-OPRDCNLKSA-N 0 3 210.277 0.765 20 30 BCEDHN N#Cc1ccc(CN[C@@H]2CCC(=O)NC2)s1 ZINC000135499473 344484580 /nfs/dbraw/zinc/48/45/80/344484580.db2.gz XIGIMVFKSFOCGJ-MRVPVSSYSA-N 0 3 235.312 0.988 20 30 BCEDHN CN1CCC(NC(=O)c2cnccc2C#N)CC1 ZINC000258958841 344516385 /nfs/dbraw/zinc/51/63/85/344516385.db2.gz KVJMTLHGHGUFEL-UHFFFAOYSA-N 0 3 244.298 0.777 20 30 BCEDHN C[C@H](C#N)C(=O)NCCN1CCCCC1 ZINC000044826083 344551470 /nfs/dbraw/zinc/55/14/70/344551470.db2.gz QMRBMLYHJGTZCG-SNVBAGLBSA-N 0 3 209.293 0.748 20 30 BCEDHN CCCN(CC(=O)NC)C(=O)C(C)C#N ZINC000044826283 344551909 /nfs/dbraw/zinc/55/19/09/344551909.db2.gz HQUKXNRZCMLDHC-QMMMGPOBSA-N 0 3 211.265 0.131 20 30 BCEDHN COC(=O)CCCN(C)C(=O)C(C)C#N ZINC000044827322 344552233 /nfs/dbraw/zinc/55/22/33/344552233.db2.gz NOISCCFHRPWSHD-MRVPVSSYSA-N 0 3 212.249 0.558 20 30 BCEDHN C[C@H]1C[C@]1(C#N)C(=O)NCCN1CC[C@@H](C)C1 ZINC000570913168 323074083 /nfs/dbraw/zinc/07/40/83/323074083.db2.gz LVANZGBXKCWINT-NTZNESFSSA-N 0 3 235.331 0.994 20 30 BCEDHN CN1CCC[C@@H]1CN1CCOC[C@H]1C#N ZINC000260246269 344751382 /nfs/dbraw/zinc/75/13/82/344751382.db2.gz WYYNSIHLHOPWGJ-GHMZBOCLSA-N 0 3 209.293 0.305 20 30 BCEDHN C=C(C)[C@H](CO)N1CCN(CCCF)CC1 ZINC000626070807 344714009 /nfs/dbraw/zinc/71/40/09/344714009.db2.gz CFSSHJIIOKBETH-LBPRGKRZSA-N 0 3 230.327 0.901 20 30 BCEDHN CC[C@@H](CO)N1CCN(CCCC#N)CC1 ZINC000075957195 344789135 /nfs/dbraw/zinc/78/91/35/344789135.db2.gz RMZTUNOYXSGBMZ-LBPRGKRZSA-N 0 3 225.336 0.679 20 30 BCEDHN COCCCN(C)CCNc1nccnc1C#N ZINC000078372801 344856184 /nfs/dbraw/zinc/85/61/84/344856184.db2.gz SVMNIHMZFITMEL-UHFFFAOYSA-N 0 3 249.318 0.728 20 30 BCEDHN C=C(Br)CNC(=O)C1(N)CC1 ZINC000153535019 344898642 /nfs/dbraw/zinc/89/86/42/344898642.db2.gz HGXOYCFUFALILO-UHFFFAOYSA-N 0 3 219.082 0.503 20 30 BCEDHN C=CCNC(=O)[C@@H]1CCCN1C1CCOCC1 ZINC000153557813 344904062 /nfs/dbraw/zinc/90/40/62/344904062.db2.gz HSEHQRUCRZRTLF-LBPRGKRZSA-N 0 3 238.331 0.932 20 30 BCEDHN OCC#CCNC[C@@H](O)CCc1ccccc1 ZINC000574572539 344916352 /nfs/dbraw/zinc/91/63/52/344916352.db2.gz YOBAGUSBXXZWNS-AWEZNQCLSA-N 0 3 233.311 0.565 20 30 BCEDHN CC(C)[C@H](C(=O)N1CCO[C@@H](C#N)C1)N(C)C ZINC000155995364 345117870 /nfs/dbraw/zinc/11/78/70/345117870.db2.gz MVWAPMKOMGIMSS-WDEREUQCSA-N 0 3 239.319 0.324 20 30 BCEDHN CC(C)N(C)CC(=O)N(CC#N)CC#N ZINC000299656663 534994279 /nfs/dbraw/zinc/99/42/79/534994279.db2.gz KMEHMSJYLIUHHD-UHFFFAOYSA-N 0 3 208.265 0.202 20 30 BCEDHN C=CCCNC(=O)C(C)S(C)(=O)=O ZINC000168939424 345414026 /nfs/dbraw/zinc/41/40/26/345414026.db2.gz URWFAZQYPFLQLZ-ZETCQYMHSA-N 0 3 205.279 0.112 20 30 BCEDHN N#C[C@@H]1CC[C@H](N[C@@H]2CCCCNC2=O)C1 ZINC000331688367 345438354 /nfs/dbraw/zinc/43/83/54/345438354.db2.gz WLYKFZVRSPJWCE-OUAUKWLOSA-N 0 3 221.304 0.937 20 30 BCEDHN C=CCN1CCC(NC(=O)[C@@H](C)N(C)C)CC1 ZINC000635531628 345465965 /nfs/dbraw/zinc/46/59/65/345465965.db2.gz UZTQDHKNJFRRHR-LLVKDONJSA-N 0 3 239.363 0.703 20 30 BCEDHN C#CCNC(=O)[C@H](C)N1CCC[C@@H]([C@H](C)O)C1 ZINC000089931883 345566146 /nfs/dbraw/zinc/56/61/46/345566146.db2.gz KWHYNZSBPMXIRB-SDDRHHMPSA-N 0 3 238.331 0.217 20 30 BCEDHN CC1(C)CN(C(=O)CC2(C#N)CC2)CCN1 ZINC000378861734 345691014 /nfs/dbraw/zinc/69/10/14/345691014.db2.gz ROMIEWHJONWELO-UHFFFAOYSA-N 0 3 221.304 0.891 20 30 BCEDHN CCCCN(CCCO)CC(=O)NCC#N ZINC000182153684 347088164 /nfs/dbraw/zinc/08/81/64/347088164.db2.gz HRNZZHBUOGHNEU-UHFFFAOYSA-N 0 3 227.308 0.111 20 30 BCEDHN N#Cc1cc(CN2CC[C@@H](CC(N)=O)C2)ccn1 ZINC000588977901 345836915 /nfs/dbraw/zinc/83/69/15/345836915.db2.gz WVIQLXAYURCRBV-NSHDSACASA-N 0 3 244.298 0.651 20 30 BCEDHN CN(CC(=O)NCC#CCO)CC(C)(C)C ZINC000635900669 346106576 /nfs/dbraw/zinc/10/65/76/346106576.db2.gz QDGNDVGEXFFFHG-UHFFFAOYSA-N 0 3 226.320 0.076 20 30 BCEDHN C=CC[C@@H](CO)CNCc1ccncc1N ZINC000641746050 362672555 /nfs/dbraw/zinc/67/25/55/362672555.db2.gz LKTKPEXGDSVAFS-SNVBAGLBSA-N 0 3 221.304 0.938 20 30 BCEDHN C=CC[C@H](CO)NCc1c(C)nnn1CC ZINC000641752320 362676978 /nfs/dbraw/zinc/67/69/78/362676978.db2.gz BFERDCFOQMSAKK-SNVBAGLBSA-N 0 3 224.308 0.633 20 30 BCEDHN C=CC[C@@H](CO)NCc1c(C)nnn1CC ZINC000641752319 362677739 /nfs/dbraw/zinc/67/77/39/362677739.db2.gz BFERDCFOQMSAKK-JTQLQIEISA-N 0 3 224.308 0.633 20 30 BCEDHN CC#CC[C@@H](CO)NCc1c(C)n[nH]c1C ZINC000641768930 362708501 /nfs/dbraw/zinc/70/85/01/362708501.db2.gz MAJBDCWVZBABKX-NSHDSACASA-N 0 3 221.304 0.890 20 30 BCEDHN CN(CCNC(=O)[C@@]1(O)CCSC1)C1CC1 ZINC000328963948 537975519 /nfs/dbraw/zinc/97/55/19/537975519.db2.gz LPMTXGGTKIGEDF-LLVKDONJSA-N 0 3 244.360 0.905 20 30 BCEDHN COC[C@H](C)CN1CCN(CC#N)CC1 ZINC000187144047 346555678 /nfs/dbraw/zinc/55/56/78/346555678.db2.gz SYPHQNQRWRBXHK-LLVKDONJSA-N 0 3 211.309 0.410 20 30 BCEDHN C=C[C@H](C(=O)OC)N(C)C[C@H]1CCCN1C ZINC000301052031 346575079 /nfs/dbraw/zinc/57/50/79/346575079.db2.gz VJQPJOVJUWXRDZ-GHMZBOCLSA-N 0 3 226.320 0.740 20 30 BCEDHN CN1CC[C@@H]2CN(c3ncncc3C#N)C[C@@H]21 ZINC000580187957 346636135 /nfs/dbraw/zinc/63/61/35/346636135.db2.gz AOQLJQPFNMMNEP-KOLCDFICSA-N 0 3 229.287 0.489 20 30 BCEDHN CCc1nc(C#N)cc(N2CCNCC2)n1 ZINC000308242057 346765113 /nfs/dbraw/zinc/76/51/13/346765113.db2.gz LMSROFHSUHKJMG-UHFFFAOYSA-N 0 3 217.276 0.320 20 30 BCEDHN CN1C[C@H]2CCN(C(=O)CSCC#N)[C@@H]2C1 ZINC000590043511 346766406 /nfs/dbraw/zinc/76/64/06/346766406.db2.gz BDCXCJKOTDUUJM-NXEZZACHSA-N 0 3 239.344 0.406 20 30 BCEDHN CN1C[C@@H]2CCN(C(=O)c3ccc(C#N)[nH]3)[C@@H]2C1 ZINC000590046998 346767364 /nfs/dbraw/zinc/76/73/64/346767364.db2.gz RVCSPOILAQYRKV-JOYOIKCWSA-N 0 3 244.298 0.662 20 30 BCEDHN C[C@@H]1CN(c2cncc(C#N)n2)C[C@H](C)N1 ZINC000401522110 346772019 /nfs/dbraw/zinc/77/20/19/346772019.db2.gz RGQSEBQMTXNIKG-DTORHVGOSA-N 0 3 217.276 0.535 20 30 BCEDHN C[C@@H](CCC#N)CN1CCN(CCO)[C@H](C)C1 ZINC000589822790 346739585 /nfs/dbraw/zinc/73/95/85/346739585.db2.gz TZBOBKYUMQWEKO-QWHCGFSZSA-N 0 3 239.363 0.925 20 30 BCEDHN CN1C[C@H]2CCN(C(=O)c3c[nH]c(C#N)c3)[C@H]2C1 ZINC000589941368 346754294 /nfs/dbraw/zinc/75/42/94/346754294.db2.gz DVWYBSBICIIUNE-SKDRFNHKSA-N 0 3 244.298 0.662 20 30 BCEDHN N#CCNC(=O)CN1CC[C@@H]2CCCC[C@@H]21 ZINC000108857899 347209005 /nfs/dbraw/zinc/20/90/05/347209005.db2.gz MHKTULLLTYQHBD-QWRGUYRKSA-N 0 3 221.304 0.891 20 30 BCEDHN N=C(NCC(F)(F)CO)Nc1ccccn1 ZINC000184823333 347180211 /nfs/dbraw/zinc/18/02/11/347180211.db2.gz LECKMMYADILZOR-UHFFFAOYSA-N 0 3 230.218 0.436 20 30 BCEDHN CN(C[C@H]1CCCN1C)c1cnc(C#N)cn1 ZINC000092631043 347214563 /nfs/dbraw/zinc/21/45/63/347214563.db2.gz GIRMYJHAAWXHIY-LLVKDONJSA-N 0 3 231.303 0.879 20 30 BCEDHN C#C[C@@H](C)NC(=O)NC[C@@H](C)N(C)C1CC1 ZINC000186007529 347222150 /nfs/dbraw/zinc/22/21/50/347222150.db2.gz HOBIXXBOUBNMAD-NXEZZACHSA-N 0 3 223.320 0.790 20 30 BCEDHN C=C(C)CN1CCCN(CC(=O)NC)CC1 ZINC000364025152 347239572 /nfs/dbraw/zinc/23/95/72/347239572.db2.gz HWMRGUYAXMJEMX-UHFFFAOYSA-N 0 3 225.336 0.316 20 30 BCEDHN CN(C)CCCS(=O)(=O)NCC(C)(C)C#N ZINC000601390818 347302175 /nfs/dbraw/zinc/30/21/75/347302175.db2.gz JALKKSGIKKTDBX-UHFFFAOYSA-N 0 3 247.364 0.407 20 30 BCEDHN C[C@H]1CC[C@H](C)N1CC(=O)N1CC(C#N)C1 ZINC000590488958 347383718 /nfs/dbraw/zinc/38/37/18/347383718.db2.gz YQFCPLHBBSWFFM-UWVGGRQHSA-N 0 3 221.304 0.841 20 30 BCEDHN CCN([C@H](C)C#N)S(=O)(=O)CCCN(C)C ZINC000601468182 347391701 /nfs/dbraw/zinc/39/17/01/347391701.db2.gz KKLKCVFSHYXPLD-SNVBAGLBSA-N 0 3 247.364 0.502 20 30 BCEDHN C=C[C@@](C)(O)C(=O)NC[C@@H]1CCN1C(C)(C)C ZINC000617004853 347575792 /nfs/dbraw/zinc/57/57/92/347575792.db2.gz ZGKDVIROBQBBFM-GXFFZTMASA-N 0 3 240.347 0.912 20 30 BCEDHN C=CCCN1CC[C@H](S(=O)(=O)NC(C)C)C1 ZINC000338563783 166265467 /nfs/dbraw/zinc/26/54/67/166265467.db2.gz BSPSCCPPHWNNOH-NSHDSACASA-N 0 3 246.376 0.965 20 30 BCEDHN CN1CC[C@@H]2CN(c3cncc(C#N)n3)C[C@@H]21 ZINC000591947692 347717789 /nfs/dbraw/zinc/71/77/89/347717789.db2.gz SSHSTZFKSFPLEE-KOLCDFICSA-N 0 3 229.287 0.489 20 30 BCEDHN CC1(C)CN[C@H]1C(=O)N[C@@H]1CC[C@H](C#N)C1 ZINC000591687968 347689632 /nfs/dbraw/zinc/68/96/32/347689632.db2.gz WGQVMIBUAFHXJA-AEJSXWLSSA-N 0 3 221.304 0.793 20 30 BCEDHN CC(C)(O)CCN1CC[C@](O)(CC#N)C1 ZINC000592151123 347742735 /nfs/dbraw/zinc/74/27/35/347742735.db2.gz MEMPKLRMBYHYSH-LLVKDONJSA-N 0 3 212.293 0.498 20 30 BCEDHN CCC[C@H](O)CN1CC[C@](O)(CC#N)C1 ZINC000592154137 347744500 /nfs/dbraw/zinc/74/45/00/347744500.db2.gz PPHMCTFSMCNVKK-WDEREUQCSA-N 0 3 212.293 0.498 20 30 BCEDHN CC(C)(C)[C@H](O)CN1CC[C@@](O)(CC#N)C1 ZINC000592155053 347745572 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BCEDHN C#CCN(C[C@](C)(O)C(=O)OC)C1CCCC1 ZINC000491305432 388281823 /nfs/dbraw/zinc/28/18/23/388281823.db2.gz JARKIOXWPUUJNR-ZDUSSCGKSA-N 0 3 239.315 0.788 20 30 BCEDHN C#CCNC1(C(N)=O)C2CC3CC(C2)CC1C3 ZINC000491296811 388283296 /nfs/dbraw/zinc/28/32/96/388283296.db2.gz NHFXWYGTZAFMJS-UHFFFAOYSA-N 0 3 232.327 0.889 20 30 BCEDHN C#C[C@@H](NC(=O)N1C[C@@H]2CCN(C)[C@@H]2C1)C(C)C ZINC000491326686 388285225 /nfs/dbraw/zinc/28/52/25/388285225.db2.gz PHQCUXIQLBMEHS-YNEHKIRRSA-N 0 3 249.358 0.990 20 30 BCEDHN C=C(C)CN1C[C@@H](C)N(CCO)[C@@H](C)C1 ZINC000451660498 388288820 /nfs/dbraw/zinc/28/88/20/388288820.db2.gz DGCPXZXQEFIBID-TXEJJXNPSA-N 0 3 212.337 0.949 20 30 BCEDHN C#C[C@H](C)[N@H+](C)CCCOC([O-])=NC(N)=O ZINC000491473731 388297392 /nfs/dbraw/zinc/29/73/92/388297392.db2.gz HDRFSCFRFXKDPV-QMMMGPOBSA-N 0 3 227.264 0.135 20 30 BCEDHN C#C[C@H](C)[N@@H+](C)CCCOC([O-])=NC(N)=O ZINC000491473731 388297393 /nfs/dbraw/zinc/29/73/93/388297393.db2.gz HDRFSCFRFXKDPV-QMMMGPOBSA-N 0 3 227.264 0.135 20 30 BCEDHN C#C[C@H](C)[N@H+](C)CCCOC(=O)N=C(N)[O-] ZINC000491473731 388297395 /nfs/dbraw/zinc/29/73/95/388297395.db2.gz HDRFSCFRFXKDPV-QMMMGPOBSA-N 0 3 227.264 0.135 20 30 BCEDHN C#C[C@H](C)[N@@H+](C)CCCOC(=O)N=C(N)[O-] ZINC000491473731 388297397 /nfs/dbraw/zinc/29/73/97/388297397.db2.gz HDRFSCFRFXKDPV-QMMMGPOBSA-N 0 3 227.264 0.135 20 30 BCEDHN C#CCN(C)C(=O)N[C@@H]1CCN(C)[C@@H](C)C1 ZINC000491496420 388299087 /nfs/dbraw/zinc/29/90/87/388299087.db2.gz QHMJYEYTKCNTBA-WDEREUQCSA-N 0 3 223.320 0.744 20 30 BCEDHN C#CCN(C)C(=O)N[C@H]1CCN(C)[C@@H](C)C1 ZINC000491496418 388299221 /nfs/dbraw/zinc/29/92/21/388299221.db2.gz QHMJYEYTKCNTBA-QWRGUYRKSA-N 0 3 223.320 0.744 20 30 BCEDHN C#CCNC(=O)CCN[C@@H](C#C)C(C)C ZINC000491496786 388299404 /nfs/dbraw/zinc/29/94/04/388299404.db2.gz SYBGQNHJWMTNLV-NSHDSACASA-N 0 3 206.289 0.373 20 30 BCEDHN C#CCN(C)CCCNC(=O)[C@H](CCC)OC ZINC000491553782 388303345 /nfs/dbraw/zinc/30/33/45/388303345.db2.gz COGQPDMFMUBSME-LBPRGKRZSA-N 0 3 240.347 0.873 20 30 BCEDHN C#CCNC(=O)N(C)[C@H]1CCN(C(C)C)C1 ZINC000491615893 388304746 /nfs/dbraw/zinc/30/47/46/388304746.db2.gz HNQXXEWCUNHWBH-NSHDSACASA-N 0 3 223.320 0.744 20 30 BCEDHN C#CCN(CC)C(=O)c1ccn(CCN(C)C)n1 ZINC000491628346 388306210 /nfs/dbraw/zinc/30/62/10/388306210.db2.gz VGGSYDAKHNLSTC-UHFFFAOYSA-N 0 3 248.330 0.540 20 30 BCEDHN C#CCN(C)C(=O)CN1[C@@H](C)CC[C@@H]1C ZINC000491631104 388306540 /nfs/dbraw/zinc/30/65/40/388306540.db2.gz RGNOJLNDSKFSOI-QWRGUYRKSA-N 0 3 208.305 0.951 20 30 BCEDHN C#CCNC(=O)CCNCC1(CC#N)CC1 ZINC000491647136 388307839 /nfs/dbraw/zinc/30/78/39/388307839.db2.gz WRBSLFPLBQNNJC-UHFFFAOYSA-N 0 3 219.288 0.409 20 30 BCEDHN C#C[C@@H](C)N(C)C[C@@H](O)COC1CCOCC1 ZINC000491654515 388308375 /nfs/dbraw/zinc/30/83/75/388308375.db2.gz AOFWOZFSEPRMFO-VXGBXAGGSA-N 0 3 241.331 0.496 20 30 BCEDHN C#CCNC(=O)CCN1CCSC[C@@H]1C ZINC000491663801 388309223 /nfs/dbraw/zinc/30/92/23/388309223.db2.gz RZNMCFGZCXUADT-JTQLQIEISA-N 0 3 226.345 0.563 20 30 BCEDHN C#CCN(CCC(=O)N(C)OC)C1CC1 ZINC000491665499 388309391 /nfs/dbraw/zinc/30/93/91/388309391.db2.gz SCZCIWLMQRNXTQ-UHFFFAOYSA-N 0 3 210.277 0.494 20 30 BCEDHN C#C[C@@H](CO)NC[C@@H](O)CC1CCCC1 ZINC000491673942 388309900 /nfs/dbraw/zinc/30/99/00/388309900.db2.gz QOSADFMJCWKDJU-RYUDHWBXSA-N 0 3 211.305 0.511 20 30 BCEDHN C#CCNC(=O)CCN(C)Cc1cnccc1C ZINC000491674307 388310118 /nfs/dbraw/zinc/31/01/18/388310118.db2.gz WVDCPGJCESQRJD-UHFFFAOYSA-N 0 3 245.326 0.961 20 30 BCEDHN C#CCN(C)C(=O)CCN1CCN(CC)CC1 ZINC000491695896 388311751 /nfs/dbraw/zinc/31/17/51/388311751.db2.gz IFVJJFSRKONKHI-UHFFFAOYSA-N 0 3 237.347 0.106 20 30 BCEDHN C#CCNC(=O)[C@H](C)N[C@@H]1CCO[C@H]1C=C ZINC000491698384 388312266 /nfs/dbraw/zinc/31/22/66/388312266.db2.gz SLMYFGZAJZFHNH-AXFHLTTASA-N 0 3 222.288 0.057 20 30 BCEDHN C#CCN(C)CCCNC(=O)N1CC[C@H](C)C1 ZINC000491719178 388314555 /nfs/dbraw/zinc/31/45/55/388314555.db2.gz XYPWOOSNBNORHT-LBPRGKRZSA-N 0 3 237.347 0.993 20 30 BCEDHN C#CCN(C)CCCNC(=O)CN(C)C(C)C ZINC000491725915 388315115 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388319130 /nfs/dbraw/zinc/31/91/30/388319130.db2.gz NOPJQTVAWYPAJG-RWMBFGLXSA-N 0 3 249.358 0.991 20 30 BCEDHN C#CCNC(=O)CCN[C@@H]1C[C@H]1c1ccco1 ZINC000491776673 388319917 /nfs/dbraw/zinc/31/99/17/388319917.db2.gz ZQTYCNNPBPOVFT-GHMZBOCLSA-N 0 3 232.283 0.865 20 30 BCEDHN C#CCNC(=O)CCN[C@@H](CC)[C@@H](O)C(F)F ZINC000491804421 388321853 /nfs/dbraw/zinc/32/18/53/388321853.db2.gz LVIXMYPCBPLXRM-WCBMZHEXSA-N 0 3 248.273 0.120 20 30 BCEDHN C#CCN(C)C(=O)NC1CCN(C2CC2)CC1 ZINC000491813794 388322883 /nfs/dbraw/zinc/32/28/83/388322883.db2.gz LAIXNLYSGSCCFN-UHFFFAOYSA-N 0 3 235.331 0.888 20 30 BCEDHN C#C[C@@H](C)N(C)C(=O)c1ccn(CCN(C)C)n1 ZINC000491819447 388323716 /nfs/dbraw/zinc/32/37/16/388323716.db2.gz TYPMSAMQENPOJK-LLVKDONJSA-N 0 3 248.330 0.538 20 30 BCEDHN CC[C@@](C)(C#N)NC(=O)/C=C\CN(C)C ZINC000491884733 388326040 /nfs/dbraw/zinc/32/60/40/388326040.db2.gz NCXRXPKVNJYODH-ZADCQDASSA-N 0 3 209.293 0.913 20 30 BCEDHN C=CCN1CC[C@H](N(C)[C@H](C)C(C)(C)O)C1=O ZINC000451367575 388263870 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VBJVHKIRHUPLOQ-QWRGUYRKSA-N 0 3 249.314 0.759 20 30 BCEDHN C[C@@H](N)C(=O)N1Cc2ccc(C#N)cc2C1 ZINC000594453403 388355733 /nfs/dbraw/zinc/35/57/33/388355733.db2.gz VWVUDMBMRGFLBI-MRVPVSSYSA-N 0 3 215.256 0.748 20 30 BCEDHN N#Cc1ccc(CCN2C[C@H](O)C[C@H](O)C2)cc1 ZINC000595338980 388381206 /nfs/dbraw/zinc/38/12/06/388381206.db2.gz VDJRSHOEQWKTFL-OKILXGFUSA-N 0 3 246.310 0.528 20 30 BCEDHN C=CCNC(=O)CN[C@@]1(CCOC)CCOC1 ZINC000572945559 388395189 /nfs/dbraw/zinc/39/51/89/388395189.db2.gz GMVCEHSOYUBUSE-LBPRGKRZSA-N 0 3 242.319 0.074 20 30 BCEDHN C=C[C@H](O)C(=O)NC1CCN(C2CC2)CC1 ZINC000646618339 388395387 /nfs/dbraw/zinc/39/53/87/388395387.db2.gz LPOLPWGIHFTKCX-NSHDSACASA-N 0 3 224.304 0.276 20 30 BCEDHN Cc1nnc(N2CC(N(C)C)C2)c(C#N)c1C ZINC000271738561 388400081 /nfs/dbraw/zinc/40/00/81/388400081.db2.gz PQUJXPOHTCVJCL-UHFFFAOYSA-N 0 3 231.303 0.715 20 30 BCEDHN C=CCNC(=O)CNC(=O)C1(N)CCCCC1 ZINC000393805117 388442778 /nfs/dbraw/zinc/44/27/78/388442778.db2.gz PRJRRECSTFENFH-UHFFFAOYSA-N 0 3 239.319 0.066 20 30 BCEDHN CC(C#N)C(=O)N1CC(OC(F)F)C1 ZINC000336469104 388457520 /nfs/dbraw/zinc/45/75/20/388457520.db2.gz YXMUQDCETCISOV-YFKPBYRVSA-N 0 3 204.176 0.596 20 30 BCEDHN C#CCN1CCN(C[C@H]2CCOC2)CC1 ZINC000178480490 388500306 /nfs/dbraw/zinc/50/03/06/388500306.db2.gz MXQSEFHOJKJHRR-GFCCVEGCSA-N 0 3 208.305 0.274 20 30 BCEDHN CC#CCNC(=O)N[C@H]1C[C@H](C)N(C2CC2)C1 ZINC000135679681 388505270 /nfs/dbraw/zinc/50/52/70/388505270.db2.gz FCGLGKWNAASNKX-QWRGUYRKSA-N 0 3 235.331 0.934 20 30 BCEDHN C[C@H]1CN(C)CCN1C[C@@H](O)CC1(C#N)CC1 ZINC000528381235 388517630 /nfs/dbraw/zinc/51/76/30/388517630.db2.gz PNGFSCUJZSHMGG-RYUDHWBXSA-N 0 3 237.347 0.677 20 30 BCEDHN C#CCNC(=O)NCCN1CCC[C@@H](C)C1 ZINC000079264340 388529146 /nfs/dbraw/zinc/52/91/46/388529146.db2.gz ZHUMNUJQJOFEBZ-LLVKDONJSA-N 0 3 223.320 0.651 20 30 BCEDHN CC(C#N)C(=O)N1CCCN(C(=O)C2CC2)CC1 ZINC000548405331 388533770 /nfs/dbraw/zinc/53/37/70/388533770.db2.gz CQMZQGPVPIFPDI-JTQLQIEISA-N 0 3 249.314 0.617 20 30 BCEDHN 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C[C@@]1(C#N)CCN(C(=O)[C@@H](N)CC(F)F)C1 ZINC000595980130 348415057 /nfs/dbraw/zinc/41/50/57/348415057.db2.gz GGFILCZKOSBACS-XVKPBYJWSA-N 0 3 231.246 0.731 20 30 BCEDHN C[C@]1(C#N)CCN(C(=O)[C@H](N)CC(F)F)C1 ZINC000595980127 348415127 /nfs/dbraw/zinc/41/51/27/348415127.db2.gz GGFILCZKOSBACS-GMSGAONNSA-N 0 3 231.246 0.731 20 30 BCEDHN CC1(C)CN[C@H]1C(=O)N1CC[C@@](C)(C#N)C1 ZINC000595981067 348415909 /nfs/dbraw/zinc/41/59/09/348415909.db2.gz LZJFPKVDAXBDPL-CABZTGNLSA-N 0 3 221.304 0.747 20 30 BCEDHN C[C@]1(C#N)CCN(C[C@H]2CNCCO2)C1 ZINC000595905628 348395966 /nfs/dbraw/zinc/39/59/66/348395966.db2.gz WMHDUFYQOJVDPL-GHMZBOCLSA-N 0 3 209.293 0.210 20 30 BCEDHN C[C@H]1[C@@H](C)N(CC(=O)NCC#N)C[C@H]1C ZINC000419378034 192133233 /nfs/dbraw/zinc/13/32/33/192133233.db2.gz VLKVQXYQNDZSHG-OPRDCNLKSA-N 0 3 209.293 0.602 20 30 BCEDHN C[C@@H](CN(C)C)NC(=O)NCC1(C#N)CCC1 ZINC000419510014 192138167 /nfs/dbraw/zinc/13/81/67/192138167.db2.gz GJJCCZKCQAZBOW-JTQLQIEISA-N 0 3 238.335 0.930 20 30 BCEDHN 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C[C@H](CC#N)C(=O)NC(C)(C)CN(C)C ZINC000597759266 348798128 /nfs/dbraw/zinc/79/81/28/348798128.db2.gz HVHOKXDNOFZDPY-SECBINFHSA-N 0 3 211.309 0.993 20 30 BCEDHN COC[C@H](NC(=O)C(C)C#N)C1CCOCC1 ZINC000597920530 348844290 /nfs/dbraw/zinc/84/42/90/348844290.db2.gz CUZRCLDWOQYDCL-KOLCDFICSA-N 0 3 240.303 0.704 20 30 BCEDHN N#CCC1CN(C(=O)[C@H]2CCCN2C2CC2)C1 ZINC000598022287 348861785 /nfs/dbraw/zinc/86/17/85/348861785.db2.gz CPHPEYLSVKTLMQ-GFCCVEGCSA-N 0 3 233.315 0.985 20 30 BCEDHN CCN(CC)CC(=O)N1CC(CC#N)C1 ZINC000598034177 348868707 /nfs/dbraw/zinc/86/87/07/348868707.db2.gz LSGAGRJVALLPBE-UHFFFAOYSA-N 0 3 209.293 0.700 20 30 BCEDHN CC(C#N)C(=O)N1C[C@@H]2COC[C@@]2(C)C1 ZINC000598234121 348916553 /nfs/dbraw/zinc/91/65/53/348916553.db2.gz XEKWNXSSWFXFDB-FXPVBKGRSA-N 0 3 208.261 0.641 20 30 BCEDHN C=C[C@](C)(O)CC(=O)N[C@@H]1CCN(C)[C@@H](C)C1 ZINC000354633258 348918942 /nfs/dbraw/zinc/91/89/42/348918942.db2.gz FZXNWMSFLQSKIB-LOWVWBTDSA-N 0 3 240.347 0.912 20 30 BCEDHN Cc1cncc(CCNC(=O)C(C)C#N)n1 ZINC000598309458 348928425 /nfs/dbraw/zinc/92/84/25/348928425.db2.gz QIMMEROUSMOSCB-QMMMGPOBSA-N 0 3 218.260 0.603 20 30 BCEDHN CC(C#N)C(=O)N1CC[C@@H]2COC[C@H]2C1 ZINC000598398285 348951498 /nfs/dbraw/zinc/95/14/98/348951498.db2.gz YUAUPKDAQTWFJC-OPRDCNLKSA-N 0 3 208.261 0.641 20 30 BCEDHN CC(C#N)C(=O)N1CC[C@H](C)[C@@H](CO)C1 ZINC000598783919 349043825 /nfs/dbraw/zinc/04/38/25/349043825.db2.gz IKPHGZIPUUIAJY-IVZWLZJFSA-N 0 3 210.277 0.623 20 30 BCEDHN CC(C#N)C(=O)N1CC[C@@H](C)[C@@H](CO)C1 ZINC000598783920 349043845 /nfs/dbraw/zinc/04/38/45/349043845.db2.gz IKPHGZIPUUIAJY-OPRDCNLKSA-N 0 3 210.277 0.623 20 30 BCEDHN CC(C)(C#N)C[C@@H](O)CN1CC[C@@]2(O)C[C@H]2C1 ZINC000598628431 349004800 /nfs/dbraw/zinc/00/48/00/349004800.db2.gz UYDONXYQYCDNGN-DMDPSCGWSA-N 0 3 238.331 0.744 20 30 BCEDHN N#C[C@H]1CC[C@@H](NC2COCCOC2)C1 ZINC000308891243 349026117 /nfs/dbraw/zinc/02/61/17/349026117.db2.gz WZOBKPWHGNSTPD-VHSXEESVSA-N 0 3 210.277 0.684 20 30 BCEDHN CCN(C)C(=O)CNC[C@H](O)CC(C)(C)C#N ZINC000598725241 349029038 /nfs/dbraw/zinc/02/90/38/349029038.db2.gz WKKGVTHKQPNJIC-SNVBAGLBSA-N 0 3 241.335 0.355 20 30 BCEDHN CC(C#N)C(=O)N1CCC[C@H](CO)[C@@H]1C ZINC000598739549 349036282 /nfs/dbraw/zinc/03/62/82/349036282.db2.gz INMXDLPLMVUXOH-KXUCPTDWSA-N 0 3 210.277 0.765 20 30 BCEDHN C=CCOCCN1CC[C@@](OC)(C(=O)OC)C1 ZINC000599558885 349217448 /nfs/dbraw/zinc/21/74/48/349217448.db2.gz PCORHTIGOZPNCO-LBPRGKRZSA-N 0 3 243.303 0.453 20 30 BCEDHN CN(C)CCN(C)C(=O)Cc1ccc(C#N)nc1 ZINC000599621518 349229537 /nfs/dbraw/zinc/22/95/37/349229537.db2.gz NUEMOIKRKPYQAP-UHFFFAOYSA-N 0 3 246.314 0.516 20 30 BCEDHN C=C(C)[C@@H](CO)N1CC[C@H]2CC[C@@H](C1)[S@@]2=O ZINC000599633488 349237261 /nfs/dbraw/zinc/23/72/61/349237261.db2.gz RDRUUDSRGFTXKD-AZKPJATDSA-N 0 3 243.372 0.909 20 30 BCEDHN C=CC[C@@H]1CCN(CC(=O)NC(N)=O)C1 ZINC000599526636 349207288 /nfs/dbraw/zinc/20/72/88/349207288.db2.gz OKEOGRAVMKDYKU-MRVPVSSYSA-N 0 3 211.265 0.079 20 30 BCEDHN C=CC[C@@H]1CCN(CC(=O)NC(=O)NCC)C1 ZINC000599526134 349207553 /nfs/dbraw/zinc/20/75/53/349207553.db2.gz FQFUFUSLQLLQRB-SNVBAGLBSA-N 0 3 239.319 0.730 20 30 BCEDHN C=CC[C@H]1CCN(CC(=O)NC(=O)NCC)C1 ZINC000599526133 349207721 /nfs/dbraw/zinc/20/77/21/349207721.db2.gz FQFUFUSLQLLQRB-JTQLQIEISA-N 0 3 239.319 0.730 20 30 BCEDHN COCCN1CC[C@H](NC[C@H](C)C#N)C1 ZINC000309055254 323221086 /nfs/dbraw/zinc/22/10/86/323221086.db2.gz UBVNLSVGLROHMO-MNOVXSKESA-N 0 3 211.309 0.456 20 30 BCEDHN CC#CCN1C[C@H](CO)[C@H](c2cnn(C)c2)C1 ZINC000354835549 349330270 /nfs/dbraw/zinc/33/02/70/349330270.db2.gz VYPIHSHRKNEWFV-OLZOCXBDSA-N 0 3 233.315 0.451 20 30 BCEDHN CCOCc1csc(NC(=N)N)n1 ZINC000185922849 349380975 /nfs/dbraw/zinc/38/09/75/349380975.db2.gz LAZMLUNYQAQDNB-UHFFFAOYSA-N 0 3 200.267 0.585 20 30 BCEDHN C=CCNC(=O)CN[C@@H]1C[C@@H](O)C1(C)C ZINC000309157565 350108702 /nfs/dbraw/zinc/10/87/02/350108702.db2.gz XUQDKUJHLUJNSH-RKDXNWHRSA-N 0 3 212.293 0.038 20 30 BCEDHN C[C@@H]1CN(c2cc(C#N)ncn2)C[C@H](C)N1 ZINC000309171416 350114916 /nfs/dbraw/zinc/11/49/16/350114916.db2.gz ANFQWAHJIVKOIT-DTORHVGOSA-N 0 3 217.276 0.535 20 30 BCEDHN C=C(C)[C@@H](CO)N1CCN(CC2CC2)CC1 ZINC000677048298 490330742 /nfs/dbraw/zinc/33/07/42/490330742.db2.gz UTCQGBOXPPLWNS-CYBMUJFWSA-N 0 3 224.348 0.951 20 30 BCEDHN C=CCCOCCN[C@@H](C)CS(C)(=O)=O ZINC000132343313 191031839 /nfs/dbraw/zinc/03/18/39/191031839.db2.gz DGUOPNPEZRUCLI-JTQLQIEISA-N 0 3 235.349 0.602 20 30 BCEDHN C=CCCOCCN[C@H](C)CS(C)(=O)=O ZINC000132343437 191031897 /nfs/dbraw/zinc/03/18/97/191031897.db2.gz DGUOPNPEZRUCLI-SNVBAGLBSA-N 0 3 235.349 0.602 20 30 BCEDHN CCOC(=O)[C@@H](C)CNC(=O)C(C)C#N ZINC000427223733 191056227 /nfs/dbraw/zinc/05/62/27/191056227.db2.gz OWCCNMVYSUIYNZ-YUMQZZPRSA-N 0 3 212.249 0.461 20 30 BCEDHN C=CCNC(=O)NC[C@H]1CCCN1CCOC ZINC000111785420 350301859 /nfs/dbraw/zinc/30/18/59/350301859.db2.gz FDRFRQWQPKPQAD-LLVKDONJSA-N 0 3 241.335 0.582 20 30 BCEDHN CS[C@H]1CN(CCC#N)C[C@H]1N(C)C ZINC000336676809 350438280 /nfs/dbraw/zinc/43/82/80/350438280.db2.gz ZTUIPHZIKJHJBZ-ZJUUUORDSA-N 0 3 213.350 0.877 20 30 BCEDHN CN(C[C@H](O)CN(CC#N)C1CC1)C1CC1 ZINC000336654008 350420826 /nfs/dbraw/zinc/42/08/26/350420826.db2.gz JVHDDOFGGFQOGN-LBPRGKRZSA-N 0 3 223.320 0.429 20 30 BCEDHN CC#CCN1C[C@@H](SC)[C@@H](N(C)C)C1 ZINC000336673759 350431437 /nfs/dbraw/zinc/43/14/37/350431437.db2.gz QBUMGLFHNJUXMP-WDEREUQCSA-N 0 3 212.362 0.987 20 30 BCEDHN CC(C#N)C(=O)NCCc1nccs1 ZINC000063135495 350573803 /nfs/dbraw/zinc/57/38/03/350573803.db2.gz WGQULYKXIWAZGF-ZETCQYMHSA-N 0 3 209.274 0.961 20 30 BCEDHN C[C@@H](N(C)CC(=O)NCC#N)C(C)(C)C ZINC000532927854 323397468 /nfs/dbraw/zinc/39/74/68/323397468.db2.gz UNHONLOKIVHION-SECBINFHSA-N 0 3 211.309 0.993 20 30 BCEDHN C=CCCN1CCN(C[C@H](O)COCC)CC1 ZINC000606897368 350622436 /nfs/dbraw/zinc/62/24/36/350622436.db2.gz DBEOSLHXZIAQAF-ZDUSSCGKSA-N 0 3 242.363 0.578 20 30 BCEDHN CC#CCN(C)C[C@H](O)CO[C@H](C)COC ZINC000339755112 350818451 /nfs/dbraw/zinc/81/84/51/350818451.db2.gz WCRCMPPKSYUKJK-NEPJUHHUSA-N 0 3 229.320 0.354 20 30 BCEDHN COC[C@H](O)CN1CCC[C@@H](CC#N)C1 ZINC000397571556 350920426 /nfs/dbraw/zinc/92/04/26/350920426.db2.gz BZLYESQKWWGHLE-WDEREUQCSA-N 0 3 212.293 0.619 20 30 BCEDHN COC(=O)C(C)(C)CNC(=O)C(C)C#N ZINC000336714718 351105088 /nfs/dbraw/zinc/10/50/88/351105088.db2.gz WDNQMAZBZBVRLB-ZETCQYMHSA-N 0 3 212.249 0.461 20 30 BCEDHN CC1(C#N)CCN(C[C@H](O)Cn2cccn2)CC1 ZINC000272488969 351480292 /nfs/dbraw/zinc/48/02/92/351480292.db2.gz BXMGKJVJJSFSSH-LBPRGKRZSA-N 0 3 248.330 0.870 20 30 BCEDHN C=CCN(CC=C)C(=O)[C@H]1OCC[C@H]1N ZINC000637870010 351735884 /nfs/dbraw/zinc/73/58/84/351735884.db2.gz PTVYDQFPKWDAHN-ZJUUUORDSA-N 0 3 210.277 0.303 20 30 BCEDHN C#CCN(C)CCCNC(=O)[C@@H]1CO[C@@H](C)C1 ZINC000328184064 351928613 /nfs/dbraw/zinc/92/86/13/351928613.db2.gz OCYPFLXFGPOEBX-RYUDHWBXSA-N 0 3 238.331 0.483 20 30 BCEDHN CC(C)(C#N)CCCN1C[C@@H](O)[C@@H](O)C1 ZINC000086331066 191149248 /nfs/dbraw/zinc/14/92/48/191149248.db2.gz CKYCLTWZRUJLOW-AOOOYVTPSA-N 0 3 212.293 0.354 20 30 BCEDHN C=CCN(C)CCN(CC)[C@H]1CCNC1=O ZINC000340204980 352040301 /nfs/dbraw/zinc/04/03/01/352040301.db2.gz XQJCXVBDWRHPMA-NSHDSACASA-N 0 3 225.336 0.315 20 30 BCEDHN C=C[C@@](C)(O)CC(=O)NC[C@H](C)N(C)C ZINC000289609519 352192549 /nfs/dbraw/zinc/19/25/49/352192549.db2.gz QVHFCPMTOPGKPK-GXSJLCMTSA-N 0 3 214.309 0.380 20 30 BCEDHN C=CCN1CCC(NC(=O)c2cn(C)nn2)CC1 ZINC000290021351 352207171 /nfs/dbraw/zinc/20/71/71/352207171.db2.gz XCDCHUGHWMURTJ-UHFFFAOYSA-N 0 3 249.318 0.195 20 30 BCEDHN C=CCCNC(=O)[C@]1(COC)CCCCN1 ZINC000638405650 352212046 /nfs/dbraw/zinc/21/20/46/352212046.db2.gz FOFMBTDAJVOXTH-GFCCVEGCSA-N 0 3 226.320 0.837 20 30 BCEDHN C=C[C@@H](O)C(=O)N[C@H](C)C1=CCN(C)CC1 ZINC000613374752 363150314 /nfs/dbraw/zinc/15/03/14/363150314.db2.gz IENYDHWZQASFAD-MWLCHTKSSA-N 0 3 224.304 0.300 20 30 BCEDHN C#CCNC(=O)[C@H](C)N[C@H](CC)[C@@H]1CCCO1 ZINC000182305512 259424534 /nfs/dbraw/zinc/42/45/34/259424534.db2.gz IEUSLFZSFQMFNA-TUAOUCFPSA-N 0 3 238.331 0.672 20 30 BCEDHN C=CCN(C)CCN(CC)CC(=O)NCC ZINC000411639918 191197560 /nfs/dbraw/zinc/19/75/60/191197560.db2.gz JVDMLJQSNOTWMI-UHFFFAOYSA-N 0 3 227.352 0.562 20 30 BCEDHN C=CCN(C)CCN(CC)[C@H]1CCCNC1=O ZINC000411635136 191199592 /nfs/dbraw/zinc/19/95/92/191199592.db2.gz AZMHPCKZSQPCBG-LBPRGKRZSA-N 0 3 239.363 0.705 20 30 BCEDHN CCC(C#N)C(=O)N(C)C[C@H](C)C(=O)OC ZINC000044827122 352444113 /nfs/dbraw/zinc/44/41/13/352444113.db2.gz BQEGAMKDUGJQON-IUCAKERBSA-N 0 3 226.276 0.804 20 30 BCEDHN CC[C@@H](O)CNCc1cc(C#N)n(C)c1 ZINC000232315990 352618230 /nfs/dbraw/zinc/61/82/30/352618230.db2.gz BVHMUBCSGRHFEK-LLVKDONJSA-N 0 3 207.277 0.757 20 30 BCEDHN C=CCOCCCNC1(C(=O)N(C)C)CC1 ZINC000411917110 191227358 /nfs/dbraw/zinc/22/73/58/191227358.db2.gz XGKZEFLJETYYEI-UHFFFAOYSA-N 0 3 226.320 0.790 20 30 BCEDHN CC[C@H](CC#N)N[C@H]1CCN(CCOC)C1 ZINC000336744388 352695126 /nfs/dbraw/zinc/69/51/26/352695126.db2.gz UVGQNGCMVXFGMJ-NEPJUHHUSA-N 0 3 225.336 0.989 20 30 BCEDHN C=CCN1CCN(CCC(=O)N(C)C)CC1 ZINC000268418816 166354593 /nfs/dbraw/zinc/35/45/93/166354593.db2.gz CDAUNYRPHNBBDE-UHFFFAOYSA-N 0 3 225.336 0.268 20 30 BCEDHN CNC(=O)C[C@@H](C)NCC1(CC#N)CC1 ZINC000336747086 352745006 /nfs/dbraw/zinc/74/50/06/352745006.db2.gz BROXYMGNNYBWPT-SECBINFHSA-N 0 3 209.293 0.794 20 30 BCEDHN CC(C#N)C(=O)N1CCC[C@@H]1C(C)(C)O ZINC000334215282 352813940 /nfs/dbraw/zinc/81/39/40/352813940.db2.gz JMEQJAHUDGGMEU-RKDXNWHRSA-N 0 3 210.277 0.908 20 30 BCEDHN C#CCNC(=O)CCN[C@@H](C)c1cnn(C)c1 ZINC000268781770 187915118 /nfs/dbraw/zinc/91/51/18/187915118.db2.gz CKCCTPDGDLBJJP-JTQLQIEISA-N 0 3 234.303 0.210 20 30 BCEDHN CC(C#N)C(=O)N(CCO)Cc1cccnc1 ZINC000342962731 352919424 /nfs/dbraw/zinc/91/94/24/352919424.db2.gz VMBABCQBTNETAT-JTQLQIEISA-N 0 3 233.271 0.562 20 30 BCEDHN C=CCNC(=O)CN1CCCC[C@@H]1[C@@H](C)O ZINC000264376328 166364496 /nfs/dbraw/zinc/36/44/96/166364496.db2.gz BTRFMTXNBJVBLC-GHMZBOCLSA-N 0 3 226.320 0.524 20 30 BCEDHN C=CCNC(=O)CN[C@@H](C)[C@@H]1CC1(F)F ZINC000638846845 353027024 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C=CCN1CC[C@@H](N(C)[C@H]2C[C@@H](OC)C2)C1=O ZINC000510107787 526473039 /nfs/dbraw/zinc/47/30/39/526473039.db2.gz COPJQCYEJMPAAG-GRYCIOLGSA-N 0 3 238.331 0.883 20 30 BCEDHN C#CCN(C)CC1(CN(C)CC#C)COC1 ZINC000491670561 526802134 /nfs/dbraw/zinc/80/21/34/526802134.db2.gz PDGYOPVPFPQOQW-UHFFFAOYSA-N 0 3 220.316 0.133 20 30 BCEDHN C#CCN(C)CCCNC(=O)[C@@](C)(O)C(C)C ZINC000491712094 526823061 /nfs/dbraw/zinc/82/30/61/526823061.db2.gz WMRBIUADQZLAGK-ZDUSSCGKSA-N 0 3 240.347 0.465 20 30 BCEDHN C#CCN(C)CCCNC(=O)c1cc(C)ncn1 ZINC000491630123 526823157 /nfs/dbraw/zinc/82/31/57/526823157.db2.gz NRSGSTKXVDMCAV-UHFFFAOYSA-N 0 3 246.314 0.470 20 30 BCEDHN C#CCN1CCC(C(=O)NCc2cc[nH]n2)CC1 ZINC000490574204 526926470 /nfs/dbraw/zinc/92/64/70/526926470.db2.gz JJIRVJSJLYAWJA-UHFFFAOYSA-N 0 3 246.314 0.371 20 30 BCEDHN C#CCNC(=O)[C@@H](C)NC1(C2CC2)CC1 ZINC000309008711 527022450 /nfs/dbraw/zinc/02/24/50/527022450.db2.gz QYCVPOGZSYBQIW-SECBINFHSA-N 0 3 206.289 0.657 20 30 BCEDHN C=CCC[C@H](O)CN1C[C@@H](OC)[C@H](OC)C1 ZINC000487999731 527494013 /nfs/dbraw/zinc/49/40/13/527494013.db2.gz BXEKUKVEUAIVPK-QJPTWQEYSA-N 0 3 229.320 0.659 20 30 BCEDHN CC[C@@H](C(=O)N1CC(C)(C#N)C1)N(C)C ZINC000335783505 535401183 /nfs/dbraw/zinc/40/11/83/535401183.db2.gz DFPZYVBIPVGKTA-VIFPVBQESA-N 0 3 209.293 0.699 20 30 BCEDHN CCN(CC#N)C(=O)C12CCCN1CCC2 ZINC000336383037 535767600 /nfs/dbraw/zinc/76/76/00/535767600.db2.gz VAMTTZJNPLDFGQ-UHFFFAOYSA-N 0 3 221.304 0.987 20 30 BCEDHN CN(C)CCNC(=O)NCC(C)(C)C#N ZINC000358624471 535883903 /nfs/dbraw/zinc/88/39/03/535883903.db2.gz HRQNQDCRSGFDPV-UHFFFAOYSA-N 0 3 212.297 0.397 20 30 BCEDHN CN1C(=O)CC[C@H](N[C@@H]2CC[C@@H](C#N)C2)C1=O ZINC000333551956 536310306 /nfs/dbraw/zinc/31/03/06/536310306.db2.gz JOYSLODJIPWJGJ-BBBLOLIVSA-N 0 3 235.287 0.416 20 30 BCEDHN CN(CCOCCO)[C@H]1CC[C@@H](C#N)C1 ZINC000339155319 536396743 /nfs/dbraw/zinc/39/67/43/536396743.db2.gz BRAGEZLWRMBMHH-MNOVXSKESA-N 0 3 212.293 0.619 20 30 BCEDHN C#CCOCCN1CCS[C@H]2COCC[C@H]21 ZINC000851815897 582968813 /nfs/dbraw/zinc/96/88/13/582968813.db2.gz AABZPBBQPJUCPF-NEPJUHHUSA-N 0 3 241.356 0.843 20 30 BCEDHN C#CCCCNC(=O)N1CC[C@H]2CN(C)C[C@H]21 ZINC000893303283 583094784 /nfs/dbraw/zinc/09/47/84/583094784.db2.gz MPDYMXHKBKICLD-NWDGAFQWSA-N 0 3 235.331 0.745 20 30 BCEDHN C#CCOCCNC[C@@H](O)c1ccccn1 ZINC000853104939 588720404 /nfs/dbraw/zinc/72/04/04/588720404.db2.gz MCMVOMCXAPSRLI-GFCCVEGCSA-N 0 3 220.272 0.354 20 30 BCEDHN CCOC(=O)NC1CCC(N=NC(=N)N)CC1 ZINC000853287799 588730786 /nfs/dbraw/zinc/73/07/86/588730786.db2.gz UPIVMYVFLGBSRP-UHFFFAOYSA-N 0 3 241.295 0.514 20 30 BCEDHN Cc1ncc(C=N[N-]c2[nH+]ccn2C)n1C ZINC000853340286 588734927 /nfs/dbraw/zinc/73/49/27/588734927.db2.gz SAKZFGRCNFFFEZ-UHFFFAOYSA-N 0 3 218.264 0.908 20 30 BCEDHN C#CCN(C)CCCNc1cnc(F)cn1 ZINC000853647255 588751980 /nfs/dbraw/zinc/75/19/80/588751980.db2.gz VGRVPRRJUQRLGB-UHFFFAOYSA-N 0 3 222.267 0.983 20 30 BCEDHN CCN(C(=O)NCCC#N)[C@H]1CCN(C)C1 ZINC000854025848 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ZINC000893933514 583251557 /nfs/dbraw/zinc/25/15/57/583251557.db2.gz ABEWSXUPAXZVOI-ZYHUDNBSSA-N 0 3 243.314 0.797 20 30 BCEDHN CN1C[C@@H]2CCN(c3ccc(C#N)nn3)[C@@H]2C1 ZINC000893934128 583252385 /nfs/dbraw/zinc/25/23/85/583252385.db2.gz FODGAIZMCCUBDH-GXSJLCMTSA-N 0 3 229.287 0.489 20 30 BCEDHN Cc1cc(C#N)nc(N2CC[C@H]3CN(C)C[C@@H]32)n1 ZINC000893938446 583253567 /nfs/dbraw/zinc/25/35/67/583253567.db2.gz CPQDAQZKLXCBEY-JQWIXIFHSA-N 0 3 243.314 0.797 20 30 BCEDHN C#CCN(C)CCCNc1cc(N(C)C)ncn1 ZINC000893989166 583269897 /nfs/dbraw/zinc/26/98/97/583269897.db2.gz SQMSREXSVLBUKX-UHFFFAOYSA-N 0 3 247.346 0.910 20 30 BCEDHN C#CCCCCCN1CC[C@H](S(N)(=O)=O)C1 ZINC000878300540 583369359 /nfs/dbraw/zinc/36/93/59/583369359.db2.gz KIFVGFVSNWCWPK-NSHDSACASA-N 0 3 244.360 0.543 20 30 BCEDHN CCOc1ccccc1C=NNC(=N)N ZINC000017324231 583440487 /nfs/dbraw/zinc/44/04/87/583440487.db2.gz SAXGMFNHXQOZTQ-UHFFFAOYSA-N 0 3 206.249 0.902 20 30 BCEDHN C=CCS(=O)(=O)CCN[C@H]1COCC1(C)C ZINC000894437449 583459872 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240.347 0.914 20 30 BCEDHN C=C[C@@](C)(O)C(=O)NCCN1CCCC[C@H]1C ZINC000666428257 487805344 /nfs/dbraw/zinc/80/53/44/487805344.db2.gz LVSZJMRXWUBCDF-DGCLKSJQSA-N 0 3 240.347 0.914 20 30 BCEDHN C=C(Cl)CNC(=O)/C=C\CN(C)C ZINC000308269576 487814032 /nfs/dbraw/zinc/81/40/32/487814032.db2.gz RIKSNCKNRBOCFX-PLNGDYQASA-N 0 3 202.685 0.973 20 30 BCEDHN C=C(CN(C)C)C(=O)N[C@H](C)[C@@H](C)OC ZINC000794002569 586030001 /nfs/dbraw/zinc/03/00/01/586030001.db2.gz FDBRKIJWISZYNS-NXEZZACHSA-N 0 3 214.309 0.644 20 30 BCEDHN C=CCOCCCNC(=O)N(C)CCN(C)C ZINC000666521947 487826706 /nfs/dbraw/zinc/82/67/06/487826706.db2.gz MSYAABVSBNMDIE-UHFFFAOYSA-N 0 3 243.351 0.782 20 30 BCEDHN CNC(=O)C(C#N)C(=O)[C@H](C)[C@H](C)COC ZINC000813060509 586590034 /nfs/dbraw/zinc/59/00/34/586590034.db2.gz BYOGGUGHYDSOSY-IWSPIJDZSA-N 0 3 226.276 0.360 20 30 BCEDHN C#CCOCCC(=O)OCC(C)[N+](=O)[O-] ZINC000813109121 586593005 /nfs/dbraw/zinc/59/30/05/586593005.db2.gz FTLUTARXHMEJEF-MRVPVSSYSA-N 0 3 215.205 0.235 20 30 BCEDHN 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C=C(C)CNC(=O)N[C@H](CN)C(F)(F)F ZINC000655924199 488021067 /nfs/dbraw/zinc/02/10/67/488021067.db2.gz HVINXWFIIOFUQJ-ZCFIWIBFSA-N 0 3 225.214 0.751 20 30 BCEDHN C=C(C)CNC(=O)N[C@@H](CN)C(F)(F)F ZINC000655924198 488021618 /nfs/dbraw/zinc/02/16/18/488021618.db2.gz HVINXWFIIOFUQJ-LURJTMIESA-N 0 3 225.214 0.751 20 30 BCEDHN C#CCN1CCN(C(=O)CN(C)C2CCC2)CC1 ZINC000490853526 488025849 /nfs/dbraw/zinc/02/58/49/488025849.db2.gz SHSKMGJNMXRDMI-UHFFFAOYSA-N 0 3 249.358 0.248 20 30 BCEDHN C=C[C@@](C)(O)C(=O)NCCN(C)CCCOC ZINC000669187791 488059896 /nfs/dbraw/zinc/05/98/96/488059896.db2.gz QQDZICULVNHHBP-GFCCVEGCSA-N 0 3 244.335 0.008 20 30 BCEDHN COCC#CCN(CCOCCO)C(C)C ZINC000670108763 488119369 /nfs/dbraw/zinc/11/93/69/488119369.db2.gz WXSGYODWCQNILK-UHFFFAOYSA-N 0 3 229.320 0.356 20 30 BCEDHN COCC#CCN1CCCC[C@@H]1CC(N)=O ZINC000677817734 488131353 /nfs/dbraw/zinc/13/13/53/488131353.db2.gz ARGASAPYLDHUIC-LLVKDONJSA-N 0 3 224.304 0.366 20 30 BCEDHN COCC#CCN1CCCC[C@@H]1[C@H](C)O ZINC000677817455 488131517 /nfs/dbraw/zinc/13/15/17/488131517.db2.gz MFAGVONWLLXLBW-NWDGAFQWSA-N 0 3 211.305 0.872 20 30 BCEDHN COCC#CCN1CCCC[C@H]1[C@@H](C)O ZINC000677817454 488132076 /nfs/dbraw/zinc/13/20/76/488132076.db2.gz MFAGVONWLLXLBW-NEPJUHHUSA-N 0 3 211.305 0.872 20 30 BCEDHN CCC(C#N)C(=O)Nc1n[nH]c(C)c1C#N ZINC000593894371 487831736 /nfs/dbraw/zinc/83/17/36/487831736.db2.gz MJNUMBNWGZEQGI-ZETCQYMHSA-N 0 3 217.232 1.078 20 30 BCEDHN C=C[C@@H](C)NC(=O)C[C@@H]1CSCCN1 ZINC000158715956 487972536 /nfs/dbraw/zinc/97/25/36/487972536.db2.gz NFYKEFJYHLKKRG-RKDXNWHRSA-N 0 3 214.334 0.772 20 30 BCEDHN CC#CCN(C)C[C@@H](OC)[C@@H]1CCOC1 ZINC000660644731 488140028 /nfs/dbraw/zinc/14/00/28/488140028.db2.gz MVTHSFBAFHGSML-VXGBXAGGSA-N 0 3 211.305 0.993 20 30 BCEDHN CC#CCN(C)C[C@@H](OC)[C@H]1CCOC1 ZINC000660644729 488140386 /nfs/dbraw/zinc/14/03/86/488140386.db2.gz MVTHSFBAFHGSML-NWDGAFQWSA-N 0 3 211.305 0.993 20 30 BCEDHN C=CCNC(=O)CN[C@H]1CO[C@@H](C2CC2)C1 ZINC000667926982 488160077 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/nfs/dbraw/zinc/72/12/98/584721298.db2.gz UIFJQHCJRCFYBE-LLVKDONJSA-N 0 3 216.288 0.986 20 30 BCEDHN C#CCCN1CC[C@H](Nc2ncccn2)C1 ZINC000903024255 584721552 /nfs/dbraw/zinc/72/15/52/584721552.db2.gz UIFJQHCJRCFYBE-NSHDSACASA-N 0 3 216.288 0.986 20 30 BCEDHN C#CCCOC(=O)NCCCN(C)CC#C ZINC000859172217 589013437 /nfs/dbraw/zinc/01/34/37/589013437.db2.gz MLDANPBHFKQNIF-UHFFFAOYSA-N 0 3 222.288 0.691 20 30 BCEDHN COCCOc1ccc(C=NNC(=N)N)cc1 ZINC000730462022 584911270 /nfs/dbraw/zinc/91/12/70/584911270.db2.gz KRNKDSIHUYXTBW-UHFFFAOYSA-N 0 3 236.275 0.529 20 30 BCEDHN CC[C@@H](C)CN(C)CC(=O)NCCC#N ZINC000732206217 584934835 /nfs/dbraw/zinc/93/48/35/584934835.db2.gz SXSJRYOTIVEQGU-SNVBAGLBSA-N 0 3 211.309 0.994 20 30 BCEDHN CC(C#N)C(=O)N(C)Cc1cccc(C(N)=O)c1 ZINC000733890425 584954520 /nfs/dbraw/zinc/95/45/20/584954520.db2.gz FRFDRYZBHQIHSP-SECBINFHSA-N 0 3 245.282 0.904 20 30 BCEDHN C[C@@H](O)CNN=C1CCN(CC(C)(C)O)CC1 ZINC000814964804 584971862 /nfs/dbraw/zinc/97/18/62/584971862.db2.gz DSNBTQCGWHTEFJ-SNVBAGLBSA-N 0 3 243.351 0.180 20 30 BCEDHN CC(C#N)C(=O)NCc1cnn(CCF)c1 ZINC000888322584 585002439 /nfs/dbraw/zinc/00/24/39/585002439.db2.gz BFLREFVRITZLFX-QMMMGPOBSA-N 0 3 224.239 0.628 20 30 BCEDHN CC(C#N)C(=O)NC[C@@H](O)c1ccccc1 ZINC000736667137 585009109 /nfs/dbraw/zinc/00/91/09/585009109.db2.gz LJCFMQUQEXDFPC-MWLCHTKSSA-N 0 3 218.256 0.996 20 30 BCEDHN CC(C#N)C(=O)NC[C@H](O)c1ccccc1 ZINC000736667136 585009222 /nfs/dbraw/zinc/00/92/22/585009222.db2.gz LJCFMQUQEXDFPC-KOLCDFICSA-N 0 3 218.256 0.996 20 30 BCEDHN CC(C#N)C(=O)N1CCC[C@@H](C2OCCO2)C1 ZINC000736671224 585009268 /nfs/dbraw/zinc/00/92/68/585009268.db2.gz CPMUAFMDFDOPOU-NXEZZACHSA-N 0 3 238.287 0.758 20 30 BCEDHN CC(C#N)C(=O)N1CCC(C2OCCO2)CC1 ZINC000736671751 585009320 /nfs/dbraw/zinc/00/93/20/585009320.db2.gz GIAIYPMDQGYVHX-VIFPVBQESA-N 0 3 238.287 0.758 20 30 BCEDHN C#C[C@H](C)NC(=O)N(C)[C@H]1CCN(C)C[C@H]1C ZINC000820427560 585013515 /nfs/dbraw/zinc/01/35/15/585013515.db2.gz IKGHTCVPASIYHZ-WOPDTQHZSA-N 0 3 237.347 0.990 20 30 BCEDHN C=C(CN(C)C)C(=O)N[C@H]1CCc2n[nH]cc2C1 ZINC000774061498 585026127 /nfs/dbraw/zinc/02/61/27/585026127.db2.gz ABTVOCZJSJUJBQ-NSHDSACASA-N 0 3 248.330 0.501 20 30 BCEDHN C[C@]1(O)CCN(C[C@H](O)CC2(C#N)CCC2)C1 ZINC000886033045 585036597 /nfs/dbraw/zinc/03/65/97/585036597.db2.gz RAEHFEFHNOBTIP-NEPJUHHUSA-N 0 3 238.331 0.888 20 30 BCEDHN C=CCONC(=O)N[C@@H]1CN(C2CC2)C[C@@H]1C ZINC000838710928 585066628 /nfs/dbraw/zinc/06/66/28/585066628.db2.gz DJDCWABJOULCDZ-GXSJLCMTSA-N 0 3 239.319 0.886 20 30 BCEDHN C=CCONC(=O)N[C@@H]1CN(C2CC2)C[C@H]1C ZINC000838710934 585066656 /nfs/dbraw/zinc/06/66/56/585066656.db2.gz DJDCWABJOULCDZ-MWLCHTKSSA-N 0 3 239.319 0.886 20 30 BCEDHN CNC(=O)C(C#N)C(=O)[C@@H](C)SC ZINC000103330530 585098162 /nfs/dbraw/zinc/09/81/62/585098162.db2.gz KFEXIUWXQJTWBS-RITPCOANSA-N 0 3 200.263 0.193 20 30 BCEDHN C#CCN(CC#C)CC[C@@H](C)N(CC#C)CC#C ZINC000839500104 585105736 /nfs/dbraw/zinc/10/57/36/585105736.db2.gz ASXIGGWTTHNHOZ-MRXNPFEDSA-N 0 3 240.350 0.902 20 30 BCEDHN CCN1CCC(=NNC(=S)NC)[C@@H](C)C1 ZINC000741452002 585114072 /nfs/dbraw/zinc/11/40/72/585114072.db2.gz TVGHRNHFPKIGGO-QMMMGPOBSA-N 0 3 228.365 0.798 20 30 BCEDHN C[C@@H]1CC(=NN2CCN(C)CC2)CCN1C ZINC000741450778 585114094 /nfs/dbraw/zinc/11/40/94/585114094.db2.gz AVWKNSHQSDMQSG-LLVKDONJSA-N 0 3 224.352 0.704 20 30 BCEDHN C#CCCN1CCC(NC(=O)[C@H](C)C#N)CC1 ZINC000743490672 585137533 /nfs/dbraw/zinc/13/75/33/585137533.db2.gz SXTCNAUGDUCBDX-LLVKDONJSA-N 0 3 233.315 0.750 20 30 BCEDHN C#CCCCNC(=O)N1CCCN(C)CC1 ZINC000745899765 585161298 /nfs/dbraw/zinc/16/12/98/585161298.db2.gz KJKRQPYQMDAAFL-UHFFFAOYSA-N 0 3 223.320 0.747 20 30 BCEDHN C=CCNC(=O)C(C#N)C(=O)CCCCOC ZINC000747018662 585174353 /nfs/dbraw/zinc/17/43/53/585174353.db2.gz RFZQYGNAPFLNQJ-JTQLQIEISA-N 0 3 238.287 0.814 20 30 BCEDHN C#CCCCNC(=O)N(C)CCN(C)C ZINC000747585044 585180983 /nfs/dbraw/zinc/18/09/83/585180983.db2.gz FZJNHQFUWFKEEM-UHFFFAOYSA-N 0 3 211.309 0.603 20 30 BCEDHN CC(C#N)C(=O)NCc1cccc(F)n1 ZINC000749114051 585199689 /nfs/dbraw/zinc/19/96/89/585199689.db2.gz SGQSQVIRPNXZOI-ZETCQYMHSA-N 0 3 207.208 0.997 20 30 BCEDHN CC[C@H](C)OCC(=O)C(C#N)C(=O)NC ZINC000752476005 585246695 /nfs/dbraw/zinc/24/66/95/585246695.db2.gz IXAJCTNGJNVRSS-YUMQZZPRSA-N 0 3 212.249 0.256 20 30 BCEDHN COC(=O)[C@]1(F)CCN(C(=O)C(C)C#N)C1 ZINC000752669159 585248728 /nfs/dbraw/zinc/24/87/28/585248728.db2.gz DUAOWVCANUWSCD-XCBNKYQSSA-N 0 3 228.223 0.260 20 30 BCEDHN CC(C#N)C(=O)N(CCS(C)(=O)=O)C1CC1 ZINC000753743799 585267873 /nfs/dbraw/zinc/26/78/73/585267873.db2.gz MCADNQRLDZPRAC-MRVPVSSYSA-N 0 3 244.316 0.182 20 30 BCEDHN Cn1ccnc1C=NNC1=N[C@@H]2CCCC[C@@H]2N1 ZINC000753934116 585272061 /nfs/dbraw/zinc/27/20/61/585272061.db2.gz FYMGEVGVTZLJFZ-AOOOYVTPSA-N 0 3 246.318 0.614 20 30 BCEDHN C#CC(=O)NC[C@@H](C)N1CCC[C@@H](C)C1 ZINC000753938317 585272510 /nfs/dbraw/zinc/27/25/10/585272510.db2.gz AKBLMDWDWRAZOE-GHMZBOCLSA-N 0 3 208.305 0.856 20 30 BCEDHN C#CC(=O)N[C@H](Cc1ccccc1)CN(C)C ZINC000753949593 585272912 /nfs/dbraw/zinc/27/29/12/585272912.db2.gz COIPFSYYNJRIPD-CYBMUJFWSA-N 0 3 230.311 0.909 20 30 BCEDHN C#CC(=O)N[C@H](C)CN1CCC[C@H](C)C1 ZINC000753957370 585273275 /nfs/dbraw/zinc/27/32/75/585273275.db2.gz QIAADCMIJVTYFX-WDEREUQCSA-N 0 3 208.305 0.856 20 30 BCEDHN C=CCCOCCNC(=S)NCCN(C)C ZINC000756851947 585324521 /nfs/dbraw/zinc/32/45/21/585324521.db2.gz NJDGDJJGRCGQCV-UHFFFAOYSA-N 0 3 245.392 0.605 20 30 BCEDHN C#CCNC(=O)CN1CC[C@H](C2CCC2)C1 ZINC000839677376 585336687 /nfs/dbraw/zinc/33/66/87/585336687.db2.gz SLBXXCBBGZJJQY-LBPRGKRZSA-N 0 3 220.316 0.858 20 30 BCEDHN CCC(=NNC1=NC[C@@H](C)N1)c1ccn(C)n1 ZINC000758126451 585349783 /nfs/dbraw/zinc/34/97/83/585349783.db2.gz JSQBWDQGDREGFL-MRVPVSSYSA-N 0 3 234.307 0.472 20 30 BCEDHN C#CCOCCN[C@@H](Cc1ccccc1)C(N)=O ZINC000758145960 585350682 /nfs/dbraw/zinc/35/06/82/585350682.db2.gz FTHSGYVQSCUYFE-ZDUSSCGKSA-N 0 3 246.310 0.322 20 30 BCEDHN C#CCCNc1nc(NC)nc(NCCC#C)n1 ZINC000758453320 585356017 /nfs/dbraw/zinc/35/60/17/585356017.db2.gz RHNCKXOUNSITQX-UHFFFAOYSA-N 0 3 244.302 0.784 20 30 BCEDHN CNC(=O)C(C#N)C(=O)CCc1ccncc1 ZINC000759215234 585365748 /nfs/dbraw/zinc/36/57/48/585365748.db2.gz CPDOBNZPKSRIDN-JTQLQIEISA-N 0 3 231.255 0.469 20 30 BCEDHN CCS(=O)(=O)CCN(C)C(=O)C(C)C#N ZINC000760046271 585384701 /nfs/dbraw/zinc/38/47/01/585384701.db2.gz CPJKTQZBNCUFLZ-QMMMGPOBSA-N 0 3 232.305 0.039 20 30 BCEDHN CC(C#N)C(=O)NCCC1(C)OCCO1 ZINC000760107849 585385779 /nfs/dbraw/zinc/38/57/79/585385779.db2.gz ZSNDKXZZORBSBS-QMMMGPOBSA-N 0 3 212.249 0.415 20 30 BCEDHN C#CCCN1CCC[C@H]1CS(=O)(=O)NC ZINC000760858778 585400078 /nfs/dbraw/zinc/40/00/78/585400078.db2.gz AKBJJDFVCFREKH-JTQLQIEISA-N 0 3 230.333 0.023 20 30 BCEDHN CC(C)NC(=O)C(C#N)C(=O)[C@@H]1CCSC1 ZINC000762070049 585425600 /nfs/dbraw/zinc/42/56/00/585425600.db2.gz UNJSLUYYVBKZMR-RKDXNWHRSA-N 0 3 240.328 0.973 20 30 BCEDHN C=CCN(CC=C)C(=O)CN[C@H](CO)C1CC1 ZINC000763078129 585443067 /nfs/dbraw/zinc/44/30/67/585443067.db2.gz CWXUXSPKAAEMNP-GFCCVEGCSA-N 0 3 238.331 0.548 20 30 BCEDHN C=C(CN(C)C)C(=O)NCC(F)(F)F ZINC000764122055 585460409 /nfs/dbraw/zinc/46/04/09/585460409.db2.gz UVHKOYLWMFSEPV-UHFFFAOYSA-N 0 3 210.199 0.783 20 30 BCEDHN C=C(CN(C)C)C(=O)N(CCC#N)CCC#N ZINC000764425131 585465336 /nfs/dbraw/zinc/46/53/36/585465336.db2.gz SDBWAMFKKRPDNR-UHFFFAOYSA-N 0 3 234.303 0.760 20 30 BCEDHN C=C(CN(C)C)C(=O)Nc1ccc(=O)n(C)c1 ZINC000764420191 585465390 /nfs/dbraw/zinc/46/53/90/585465390.db2.gz YIENOHCFANDDFT-UHFFFAOYSA-N 0 3 235.287 0.442 20 30 BCEDHN C=C(CN(C)C)C(=O)NC[C@H](C)C[C@H](C)O ZINC000764552459 585467795 /nfs/dbraw/zinc/46/77/95/585467795.db2.gz QDFDXBHDMSNOHO-KOLCDFICSA-N 0 3 228.336 0.627 20 30 BCEDHN C=C(CN(C)C)C(=O)NC[C@H](C)C[C@@H](C)O ZINC000764552461 585467994 /nfs/dbraw/zinc/46/79/94/585467994.db2.gz QDFDXBHDMSNOHO-MWLCHTKSSA-N 0 3 228.336 0.627 20 30 BCEDHN C=C(CN(C)C)C(=O)NC[C@@](C)(O)CC ZINC000764575345 585468126 /nfs/dbraw/zinc/46/81/26/585468126.db2.gz JYSXYMGKDRBBCQ-NSHDSACASA-N 0 3 214.309 0.381 20 30 BCEDHN C=C(CN(C)C)C(=O)N(C)CC[C@@H](C)O ZINC000764602559 585468682 /nfs/dbraw/zinc/46/86/82/585468682.db2.gz CUXUNOQPMIGAQG-SNVBAGLBSA-N 0 3 214.309 0.334 20 30 BCEDHN C=C(CN(C)C)C(=O)NCC[C@@H](O)CC ZINC000764630420 585469427 /nfs/dbraw/zinc/46/94/27/585469427.db2.gz GNSMSVQSNZAQDX-JTQLQIEISA-N 0 3 214.309 0.381 20 30 BCEDHN C=C(CN(C)C)C(=O)N[C@H](C)[C@@H](CO)SC ZINC000764631245 585469542 /nfs/dbraw/zinc/46/95/42/585469542.db2.gz JROUKPXKFCQVQE-NXEZZACHSA-N 0 3 246.376 0.333 20 30 BCEDHN C=C(CN(C)C)C(=O)N[C@@H](CC)CC#N ZINC000764656352 585470378 /nfs/dbraw/zinc/47/03/78/585470378.db2.gz HSIOEEBYCRTSGG-JTQLQIEISA-N 0 3 209.293 0.913 20 30 BCEDHN CC(C)N(C)CC(=O)NC1=NO[C@H](C)C1 ZINC000765383345 585485028 /nfs/dbraw/zinc/48/50/28/585485028.db2.gz GNHVKMCAIRBKIQ-MRVPVSSYSA-N 0 3 213.281 0.565 20 30 BCEDHN C#CCNC(=O)CN1C[C@H](C)N(CC)C[C@@H]1C ZINC000766254323 585499393 /nfs/dbraw/zinc/49/93/93/585499393.db2.gz OROQCERKUPQOPK-RYUDHWBXSA-N 0 3 237.347 0.150 20 30 BCEDHN CCO[C@H]1CCCC1=NNC1=N[C@@H](C)CN1 ZINC000766455962 585502843 /nfs/dbraw/zinc/50/28/43/585502843.db2.gz VTPQXVBNVNQBSX-WPRPVWTQSA-N 0 3 224.308 0.869 20 30 BCEDHN C#CCCCN1CCN([C@H](CC)CO)CC1 ZINC000766902642 585510731 /nfs/dbraw/zinc/51/07/31/585510731.db2.gz MDTMUUGOPQOXSM-CYBMUJFWSA-N 0 3 224.348 0.788 20 30 BCEDHN C#CCCCN1CCN([C@@H](CC)CO)CC1 ZINC000766902643 585510781 /nfs/dbraw/zinc/51/07/81/585510781.db2.gz MDTMUUGOPQOXSM-ZDUSSCGKSA-N 0 3 224.348 0.788 20 30 BCEDHN C#CCCCN1CCC[C@H]1CS(N)(=O)=O ZINC000766917346 585511523 /nfs/dbraw/zinc/51/15/23/585511523.db2.gz GNSTUSSGUCEZMB-JTQLQIEISA-N 0 3 230.333 0.153 20 30 BCEDHN C#CCCCN1CCC[C@H](S(=O)(=O)NC)C1 ZINC000766918331 585511449 /nfs/dbraw/zinc/51/14/49/585511449.db2.gz JVFLSCLAYFFKMA-NSHDSACASA-N 0 3 244.360 0.413 20 30 BCEDHN C#CCCCN1CCC(CS(N)(=O)=O)CC1 ZINC000766938955 585512092 /nfs/dbraw/zinc/51/20/92/585512092.db2.gz TWCDWKOTTLTDEM-UHFFFAOYSA-N 0 3 244.360 0.400 20 30 BCEDHN C[C@H]1CCN(CC(=O)NCCC#N)C[C@H]1C ZINC000766984481 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C[C@@H](N)C(=O)N[C@@H]1Cc2ccc(C#N)cc2C1 ZINC000868037598 589545994 /nfs/dbraw/zinc/54/59/94/589545994.db2.gz GIYQPVQYMGEVAI-PRHODGIISA-N 0 3 229.283 0.489 20 30 BCEDHN C[C@@H]1CN(C(=O)c2coc(C#N)c2)[C@H](C)CN1 ZINC000870913446 589696677 /nfs/dbraw/zinc/69/66/77/589696677.db2.gz VACXPDJVPAAYDC-RKDXNWHRSA-N 0 3 233.271 0.974 20 30 BCEDHN CC[C@@H](N)C(=O)N[C@H]1Cc2ccc(C#N)cc2C1 ZINC000871012669 589711175 /nfs/dbraw/zinc/71/11/75/589711175.db2.gz ZZUGWHVHRREGTB-QWHCGFSZSA-N 0 3 243.310 0.879 20 30 BCEDHN C#CCN1CCC(C(=O)N[C@@H](C)CCO)CC1 ZINC000123555419 589751674 /nfs/dbraw/zinc/75/16/74/589751674.db2.gz VJUWUFPYKQLSTP-NSHDSACASA-N 0 3 238.331 0.219 20 30 BCEDHN COC(=O)C1CC(NC(=O)C(C)C#N)C1 ZINC000871547678 589766985 /nfs/dbraw/zinc/76/69/85/589766985.db2.gz FMNDQQLZCAZPSY-KKMMWDRVSA-N 0 3 210.233 0.214 20 30 BCEDHN C#C[C@H](NC[C@H](O)CC(C)(C)O)[C@H]1CCCO1 ZINC000872206649 589892369 /nfs/dbraw/zinc/89/23/69/589892369.db2.gz ZIDPSYVSAHWXKB-GRYCIOLGSA-N 0 3 241.331 0.279 20 30 BCEDHN CC[C@@H]1COCCN1CCNC(=O)C(C)C#N ZINC000874701730 590124354 /nfs/dbraw/zinc/12/43/54/590124354.db2.gz BSFQYUWEFRMKOU-GHMZBOCLSA-N 0 3 239.319 0.373 20 30 BCEDHN C=C[C@H](O)C(=O)N1CC[C@@H]2[C@@H]1CCCN2C ZINC000874825052 590142435 /nfs/dbraw/zinc/14/24/35/590142435.db2.gz IILNTUGQDJHDOR-VWYCJHECSA-N 0 3 224.304 0.228 20 30 BCEDHN C=C[C@](C)(O)C(=O)N1CC[C@@H]2[C@H]1CCCN2C ZINC000874828447 590142752 /nfs/dbraw/zinc/14/27/52/590142752.db2.gz WMBCCMRGFZPYIX-WZRBSPASSA-N 0 3 238.331 0.619 20 30 BCEDHN CON=CC(=O)N1CC[C@@H]2[C@H]1CCCN2C ZINC000874831093 590143494 /nfs/dbraw/zinc/14/34/94/590143494.db2.gz XZUNGNXNYCNKSZ-NXEZZACHSA-N 0 3 225.292 0.314 20 30 BCEDHN C#CC[C@H](CCOC)NC(=O)NCCN(C)C ZINC000875918241 590176951 /nfs/dbraw/zinc/17/69/51/590176951.db2.gz NQPAZCZLZHGJFR-LLVKDONJSA-N 0 3 241.335 0.276 20 30 BCEDHN C#CC[C@H](COC)NC(=O)N(C)CCN(C)C ZINC000875924788 590177845 /nfs/dbraw/zinc/17/78/45/590177845.db2.gz VVDICAKSYQTTAW-LLVKDONJSA-N 0 3 241.335 0.228 20 30 BCEDHN C=C(Cl)C[C@H](N)C(=O)N[C@@H](C)C(=O)NCC ZINC000876564932 590216193 /nfs/dbraw/zinc/21/61/93/590216193.db2.gz OBPAMEVGXCAZGD-YUMQZZPRSA-N 0 3 247.726 0.097 20 30 BCEDHN C=C(Cl)C[C@@H](N)C(=O)N[C@H](CC)COC ZINC000876577776 590218096 /nfs/dbraw/zinc/21/80/96/590218096.db2.gz NYTQWSKMHJTOOW-RKDXNWHRSA-N 0 3 234.727 0.998 20 30 BCEDHN C=C(Cl)C[C@H](N)C(=O)N[C@@H](C)C(=O)OC ZINC000876599288 590220321 /nfs/dbraw/zinc/22/03/21/590220321.db2.gz ZINQXDMGBIVVDC-BQBZGAKWSA-N 0 3 234.683 0.134 20 30 BCEDHN C=C(Cl)C[C@@H](N)C(=O)NCCCNC(C)=O ZINC000876599256 590220557 /nfs/dbraw/zinc/22/05/57/590220557.db2.gz YRWLAYCRJUPCQM-SECBINFHSA-N 0 3 247.726 0.099 20 30 BCEDHN C=C(Cl)C[C@H](N)C(=O)N[C@H](C)CCOC ZINC000876636984 590224715 /nfs/dbraw/zinc/22/47/15/590224715.db2.gz HRJWJZABRCCYSM-BDAKNGLRSA-N 0 3 234.727 0.998 20 30 BCEDHN C=C(Cl)C[C@@H](N)C(=O)NCC(F)F ZINC000876655223 590226219 /nfs/dbraw/zinc/22/62/19/590226219.db2.gz HKUBMRMQCJQHRO-RXMQYKEDSA-N 0 3 212.627 0.838 20 30 BCEDHN C=C(Cl)C[C@H](N)C(=O)NC[C@@H](O)[C@@H](C)CC ZINC000876658777 590227269 /nfs/dbraw/zinc/22/72/69/590227269.db2.gz FWQPYRBOMOTEJZ-UJNFCWOMSA-N 0 3 248.754 0.980 20 30 BCEDHN C=C(Cl)C[C@@H](N)C(=O)NCc1nonc1C ZINC000876668155 590227805 /nfs/dbraw/zinc/22/78/05/590227805.db2.gz SALSPVNOMLCTTE-SSDOTTSWSA-N 0 3 244.682 0.464 20 30 BCEDHN C=C(Cl)C[C@H](N)C(=O)NC[C@H](CC)CCO ZINC000876668046 590227884 /nfs/dbraw/zinc/22/78/84/590227884.db2.gz FMGNINKVZHDFCU-ZJUUUORDSA-N 0 3 248.754 0.981 20 30 BCEDHN C=C(Cl)C[C@H](N)C(=O)NCCn1ccnc1 ZINC000876709019 590232732 /nfs/dbraw/zinc/23/27/32/590232732.db2.gz HASLQJKAZBWMPP-VIFPVBQESA-N 0 3 242.710 0.469 20 30 BCEDHN C=C(Cl)C[C@H](N)C(=O)N(C)c1cnn(C)c1 ZINC000876770330 590239793 /nfs/dbraw/zinc/23/97/93/590239793.db2.gz CVWIPANPPZFLFS-VIFPVBQESA-N 0 3 242.710 0.853 20 30 BCEDHN C=C(Cl)C[C@H](N)C(=O)N1CCN[C@@H](C)[C@H]1C ZINC000876830913 590247391 /nfs/dbraw/zinc/24/73/91/590247391.db2.gz ALRCSZZWEIYLDK-AEJSXWLSSA-N 0 3 245.754 0.665 20 30 BCEDHN C=C(Cl)C[C@@H](N)C(=O)N[C@H]1CCCC[C@@H]1O ZINC000876881722 590252968 /nfs/dbraw/zinc/25/29/68/590252968.db2.gz NMVOEYNFXHMXER-UTLUCORTSA-N 0 3 246.738 0.876 20 30 BCEDHN C=C(Cl)C[C@@H](N)C(=O)N[C@@H]1CCCC[C@H]1O ZINC000876880820 590253145 /nfs/dbraw/zinc/25/31/45/590253145.db2.gz NMVOEYNFXHMXER-OPRDCNLKSA-N 0 3 246.738 0.876 20 30 BCEDHN N#Cc1cccc(CN[C@@H](CO)C2CC2)n1 ZINC000877044766 590273997 /nfs/dbraw/zinc/27/39/97/590273997.db2.gz GYEIFGKCFHXIAJ-LBPRGKRZSA-N 0 3 217.272 0.814 20 30 BCEDHN C#CCCCCNCc1cnc(N)nc1N ZINC000877087867 590280524 /nfs/dbraw/zinc/28/05/24/590280524.db2.gz VFFQUDNVDVHSAH-UHFFFAOYSA-N 0 3 219.292 0.534 20 30 BCEDHN C=C(Cl)C[C@H](N)C(=O)Nc1cc[nH]n1 ZINC000877119553 590288922 /nfs/dbraw/zinc/28/89/22/590288922.db2.gz HONXCZRWSORRHL-LURJTMIESA-N 0 3 214.656 0.818 20 30 BCEDHN C=C(Cl)C[C@@H](NC(=O)[C@H](C)N)C(=O)OCC ZINC000877144567 590291439 /nfs/dbraw/zinc/29/14/39/590291439.db2.gz PVQSYLVJRVLXAC-JGVFFNPUSA-N 0 3 248.710 0.524 20 30 BCEDHN C[C@H](CC#N)N(C)C(=O)[C@]1(F)CCNC1 ZINC000877145555 590292419 /nfs/dbraw/zinc/29/24/19/590292419.db2.gz KTTYGQMPHIPWOY-SCZZXKLOSA-N 0 3 213.256 0.449 20 30 BCEDHN C=CCS(=O)(=O)CCNCCC[C@@H]1CCO1 ZINC000877194404 590298966 /nfs/dbraw/zinc/29/89/66/590298966.db2.gz LBQAQSHSXGPFGN-LLVKDONJSA-N 0 3 247.360 0.746 20 30 BCEDHN CN(C(=O)[C@]1(F)CCNC1)[C@H]1CCC[C@@H]1C#N ZINC000877196781 590299739 /nfs/dbraw/zinc/29/97/39/590299739.db2.gz KBLOHIOJZMYKBF-SCVCMEIPSA-N 0 3 239.294 0.839 20 30 BCEDHN CCNCC(=O)N(C)[C@H]1CCC[C@@H]1C#N ZINC000877197711 590299894 /nfs/dbraw/zinc/29/98/94/590299894.db2.gz WIYVAKTZOQKGKG-ZJUUUORDSA-N 0 3 209.293 0.747 20 30 BCEDHN CCNCC(=O)N(C)[C@@H]1CCC[C@@H]1C#N ZINC000877197708 590299950 /nfs/dbraw/zinc/29/99/50/590299950.db2.gz WIYVAKTZOQKGKG-NXEZZACHSA-N 0 3 209.293 0.747 20 30 BCEDHN C=C(Cl)C[C@H](N)C(=O)N(C)Cc1ncc[nH]1 ZINC000877233475 590302041 /nfs/dbraw/zinc/30/20/41/590302041.db2.gz UMAYZICYLIJTOZ-QMMMGPOBSA-N 0 3 242.710 0.838 20 30 BCEDHN C#Cc1ccc(CN2CC[C@@H](O)[C@@H](O)C2)cc1 ZINC000877749798 590414513 /nfs/dbraw/zinc/41/45/13/590414513.db2.gz WRVHGFSCPOBJJW-KGLIPLIRSA-N 0 3 231.295 0.595 20 30 BCEDHN C[C@H](CCC#N)CN(C)CCS(N)(=O)=O ZINC000877827027 590428869 /nfs/dbraw/zinc/42/88/69/590428869.db2.gz LDRRNRIKIYNGSZ-SECBINFHSA-N 0 3 233.337 0.147 20 30 BCEDHN C=CC[C@H](C)N1CCN(C[C@H](C)O)CC1 ZINC000878047229 590481082 /nfs/dbraw/zinc/48/10/82/590481082.db2.gz CSSDMCVLFBBMKN-RYUDHWBXSA-N 0 3 212.337 0.949 20 30 BCEDHN C=CC[C@H](C)N1CC[C@H](NS(C)(=O)=O)C1 ZINC000878112675 590497078 /nfs/dbraw/zinc/49/70/78/590497078.db2.gz UNAJLRUDTGERSL-UWVGGRQHSA-N 0 3 232.349 0.575 20 30 BCEDHN C=CC[C@@H](C)N1CCN2C(=O)NC[C@@H]2C1 ZINC000878174720 590516144 /nfs/dbraw/zinc/51/61/44/590516144.db2.gz SLPUQMFHKZVGIF-NXEZZACHSA-N 0 3 209.293 0.660 20 30 BCEDHN C#CCCN1CCN(Cc2cc[nH]c(=O)c2)CC1 ZINC000878313938 590541115 /nfs/dbraw/zinc/54/11/15/590541115.db2.gz NKSZYWCRWAYHJG-UHFFFAOYSA-N 0 3 245.326 0.928 20 30 BCEDHN C=CC[C@H](C)N1CCC[C@@H](S(N)(=O)=O)C1 ZINC000878342839 590553149 /nfs/dbraw/zinc/55/31/49/590553149.db2.gz IXTFZIDYNMPZDI-VHSXEESVSA-N 0 3 232.349 0.704 20 30 BCEDHN C=CC[C@@H](C)N1CCN(CCO)[C@@H](C)C1 ZINC000878465286 590572981 /nfs/dbraw/zinc/57/29/81/590572981.db2.gz QTSAWNGXNNNDRR-NEPJUHHUSA-N 0 3 212.337 0.949 20 30 BCEDHN C#CCN(C)C[C@H](O)C[C@](C)(O)C1CC1 ZINC000878500314 590580442 /nfs/dbraw/zinc/58/04/42/590580442.db2.gz DRPNAUJQYWMCKY-NEPJUHHUSA-N 0 3 211.305 0.463 20 30 BCEDHN C=CCN(CCOC)C[C@H](O)CC(C)(C)O ZINC000878503670 590581404 /nfs/dbraw/zinc/58/14/04/590581404.db2.gz WBMLUJUQMMMYNF-LLVKDONJSA-N 0 3 231.336 0.643 20 30 BCEDHN C#C[C@@H](C)N(C)C[C@H](O)CC1(O)CCOCC1 ZINC000878516951 590585245 /nfs/dbraw/zinc/58/52/45/590585245.db2.gz LXQYDOXAVRVTLG-VXGBXAGGSA-N 0 3 241.331 0.232 20 30 BCEDHN C[C@@H]1CN(C[C@H](O)C2CC2)C[C@@H](C)N1CC#N ZINC000878772345 590621182 /nfs/dbraw/zinc/62/11/82/590621182.db2.gz LFEITQSJFNRZKV-WZRBSPASSA-N 0 3 237.347 0.675 20 30 BCEDHN C#C[C@@H]1CCCN(CCn2cnnn2)C1 ZINC000878844159 590628971 /nfs/dbraw/zinc/62/89/71/590628971.db2.gz RVGZDHXCNKLHPZ-SNVBAGLBSA-N 0 3 205.265 0.018 20 30 BCEDHN C#CCCCCCN[C@]1(C(N)=O)CCOC1 ZINC000878847403 590633059 /nfs/dbraw/zinc/63/30/59/590633059.db2.gz QQHXIZKBUUNZLV-GFCCVEGCSA-N 0 3 224.304 0.414 20 30 BCEDHN C#CCN(C[C@@H]1CNC(=O)C1)C1CSC1 ZINC000878909828 590647325 /nfs/dbraw/zinc/64/73/25/590647325.db2.gz CSYBYFJOAPEZJK-VIFPVBQESA-N 0 3 224.329 0.173 20 30 BCEDHN C=C[C@H](CO)NC[C@H]1CCC2(CCOCC2)O1 ZINC000878995411 590672019 /nfs/dbraw/zinc/67/20/19/590672019.db2.gz QSBRNRRHEZVTCA-VXGBXAGGSA-N 0 3 241.331 0.851 20 30 BCEDHN C#CCCN(CCOC)C[C@@H]1CCc2ncnn21 ZINC000878997611 590672873 /nfs/dbraw/zinc/67/28/73/590672873.db2.gz BLEPAYZZUNZCGA-LBPRGKRZSA-N 0 3 248.330 0.737 20 30 BCEDHN C#CCCN(CCOC)C[C@@H](O)CC(C)(C)O ZINC000878999436 590674706 /nfs/dbraw/zinc/67/47/06/590674706.db2.gz MMIFCZSZWGYGSU-LBPRGKRZSA-N 0 3 243.347 0.480 20 30 BCEDHN C=C(C)[C@@H](CO)N1CCC([C@H](F)C(N)=O)CC1 ZINC000879042836 590685343 /nfs/dbraw/zinc/68/53/43/590685343.db2.gz XULHXHWFZAQWRQ-MNOVXSKESA-N 0 3 244.310 0.459 20 30 BCEDHN C=CCN1CCCC[C@H]1CNC(=O)NC ZINC000879333059 590749444 /nfs/dbraw/zinc/74/94/44/590749444.db2.gz PRSOTPWYYRJFTQ-JTQLQIEISA-N 0 3 211.309 0.956 20 30 BCEDHN C=C(C)CCN1CCC[C@H]2OCCNC(=O)[C@@H]21 ZINC000879721132 590854843 /nfs/dbraw/zinc/85/48/43/590854843.db2.gz JWWFNSKGAIANDQ-VXGBXAGGSA-N 0 3 238.331 0.932 20 30 BCEDHN CC[C@H](C#N)C(=O)N[C@@H](CO)CN1CCCC1 ZINC000879992736 590905206 /nfs/dbraw/zinc/90/52/06/590905206.db2.gz SHLUOJXTULTXRB-GHMZBOCLSA-N 0 3 239.319 0.109 20 30 BCEDHN C#CCC1(O)CCN(C[C@H](COC)OC)CC1 ZINC000880482841 591055526 /nfs/dbraw/zinc/05/55/26/591055526.db2.gz SKZKCYQAIFYSGW-GFCCVEGCSA-N 0 3 241.331 0.498 20 30 BCEDHN C=C(C)[C@H](CO)N1CCC2(CC1)COCCO2 ZINC000880546634 591087518 /nfs/dbraw/zinc/08/75/18/591087518.db2.gz XEQINFMCYQKYKJ-LBPRGKRZSA-N 0 3 241.331 0.805 20 30 BCEDHN C=C(C)[C@@H](CO)N1CCC2(CC1)COCCO2 ZINC000880546633 591087645 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/nfs/dbraw/zinc/70/30/13/343703013.db2.gz FWCFQDBERNWSQT-OLZOCXBDSA-N 0 3 223.316 0.919 20 30 BCEDHN Oc1ccccc1/C=N/C[C@H]1CN2CCN1CC2 ZINC000178981067 346969514 /nfs/dbraw/zinc/96/95/14/346969514.db2.gz TXOIKWWZRJGNBA-NCPSJORJSA-N 0 3 245.326 0.811 20 30 BCEDHN CC(C)(C#N)C[C@H](O)CN1C[C@H]2C[C@@]2(O)C1 ZINC000603087021 349865464 /nfs/dbraw/zinc/86/54/64/349865464.db2.gz NHXOUKVCDZSBNR-JFGNBEQYSA-N 0 3 224.304 0.354 20 30 BCEDHN N#CCSCCCN1C[C@@H]2C[C@]2(O)C1 ZINC000603088720 349866317 /nfs/dbraw/zinc/86/63/17/349866317.db2.gz OGVDSXNJBMAIMJ-UWVGGRQHSA-N 0 3 212.318 0.700 20 30 BCEDHN C=CCOCC(=O)NC[C@H](C)N(C)C ZINC000354581495 133505624 /nfs/dbraw/zinc/50/56/24/133505624.db2.gz PTNIXGGYGRZYIV-VIFPVBQESA-N 0 3 200.282 0.255 20 30 BCEDHN C[C@@H](C#N)C(=O)N(C)C[C@@H]1CCCN1C ZINC000092630723 343960481 /nfs/dbraw/zinc/96/04/81/343960481.db2.gz QKCFNTLZZVURIL-UWVGGRQHSA-N 0 3 209.293 0.699 20 30 BCEDHN C=CC[C@H]1CCN(CC(=O)N2CCOCC2)C1 ZINC000625703127 344047448 /nfs/dbraw/zinc/04/74/48/344047448.db2.gz YNZHXRRXICRWRM-LBPRGKRZSA-N 0 3 238.331 0.743 20 30 BCEDHN C#CCSCCNC(=O)CN(CC)CC ZINC000156112142 166201483 /nfs/dbraw/zinc/20/14/83/166201483.db2.gz FDPZFJYESOILJY-UHFFFAOYSA-N 0 3 228.361 0.811 20 30 BCEDHN CN(C)C[C@H](CO)NC(=O)C1(C#N)CCCC1 ZINC000588863823 344195966 /nfs/dbraw/zinc/19/59/66/344195966.db2.gz WOIZWOSYXXWYMD-SNVBAGLBSA-N 0 3 239.319 0.109 20 30 BCEDHN C[C@@H]1C[C@@H](NC(=O)CSCC#N)CCN1C ZINC000408222467 344260957 /nfs/dbraw/zinc/26/09/57/344260957.db2.gz AONXDXXDZHKIHY-ZJUUUORDSA-N 0 3 241.360 0.842 20 30 BCEDHN C#CCN(C)CCCNC(=O)CCn1cccn1 ZINC000294000563 344297307 /nfs/dbraw/zinc/29/73/07/344297307.db2.gz OUSXYBHVYHIMPN-UHFFFAOYSA-N 0 3 248.330 0.345 20 30 BCEDHN C#CCN(C)CCCNC(=O)c1cscn1 ZINC000293939629 344276198 /nfs/dbraw/zinc/27/61/98/344276198.db2.gz IYFFHUCCKHBUPB-UHFFFAOYSA-N 0 3 237.328 0.828 20 30 BCEDHN C=CCNC(=O)[C@@H](C)N[C@H](C)[C@H](C)OC ZINC000290413598 344282318 /nfs/dbraw/zinc/28/23/18/344282318.db2.gz AAFYNHWVEDQCJZ-BBBLOLIVSA-N 0 3 214.309 0.690 20 30 BCEDHN COC(=O)[C@@H]1CN(C(=O)C(C)C#N)C[C@H]1C ZINC000094853912 344331561 /nfs/dbraw/zinc/33/15/61/344331561.db2.gz QDMHJCQVMHXPFW-DJLDLDEBSA-N 0 3 224.260 0.414 20 30 BCEDHN C#CCN(C)CCCNC(=O)c1ccon1 ZINC000294030078 344309732 /nfs/dbraw/zinc/30/97/32/344309732.db2.gz RJWLWNHIMPKMJU-UHFFFAOYSA-N 0 3 221.260 0.360 20 30 BCEDHN CC(=O)NC[C@H]1CCCCN1C(=O)C(C)C#N ZINC000600807001 344376951 /nfs/dbraw/zinc/37/69/51/344376951.db2.gz WUSGXSOXLSCQIK-MWLCHTKSSA-N 0 3 237.303 0.663 20 30 BCEDHN CN(CC(=O)N1CC(C)(C#N)C1)C1CCC1 ZINC000600826513 344381393 /nfs/dbraw/zinc/38/13/93/344381393.db2.gz OPICKTGLFQFDGB-UHFFFAOYSA-N 0 3 221.304 0.843 20 30 BCEDHN COc1cc(CN[C@@H](C)CC(N)=O)ccc1C#N ZINC000234851404 344392725 /nfs/dbraw/zinc/39/27/25/344392725.db2.gz DTGQVGYAHFVTOB-VIFPVBQESA-N 0 3 247.298 0.920 20 30 BCEDHN C[C@@H]1[C@H](N[C@@H]2CC[C@@H](C#N)C2)CCS1(=O)=O ZINC000381494504 344513006 /nfs/dbraw/zinc/51/30/06/344513006.db2.gz ZSWGVNNZDNHRIA-GWOFURMSSA-N 0 3 242.344 0.844 20 30 BCEDHN CC(C)N1CCN(C(=O)C(C)C#N)CC1 ZINC000044823384 344547346 /nfs/dbraw/zinc/54/73/46/344547346.db2.gz KVLRYRXIGCVSCM-JTQLQIEISA-N 0 3 209.293 0.699 20 30 BCEDHN CCCN1CCN(C(=O)C(C)C#N)CC1 ZINC000044812004 344548875 /nfs/dbraw/zinc/54/88/75/344548875.db2.gz CSXMSJILFPPGLM-JTQLQIEISA-N 0 3 209.293 0.700 20 30 BCEDHN CC(C#N)C(=O)NCCCn1ccnc1 ZINC000044814451 344549899 /nfs/dbraw/zinc/54/98/99/344549899.db2.gz MQIARFXEQNOBQT-SECBINFHSA-N 0 3 206.249 0.549 20 30 BCEDHN CC(C#N)C(=O)N[C@@H](C)Cn1cccn1 ZINC000044824864 344551507 /nfs/dbraw/zinc/55/15/07/344551507.db2.gz LSZUTDCUNWJSQH-IUCAKERBSA-N 0 3 206.249 0.547 20 30 BCEDHN CCNC(=O)CN(CC)C(=O)C(C)C#N ZINC000044826221 344551805 /nfs/dbraw/zinc/55/18/05/344551805.db2.gz DBQUDIHAADIUMJ-QMMMGPOBSA-N 0 3 211.265 0.131 20 30 BCEDHN CCCNC(=O)CCNC(=O)C(C)C#N ZINC000045088906 344557971 /nfs/dbraw/zinc/55/79/71/344557971.db2.gz CWLBXGFOALYKLA-MRVPVSSYSA-N 0 3 211.265 0.179 20 30 BCEDHN C=CCNC(=O)CN[C@@H]1[C@H](C)O[C@@H](C)[C@H]1C ZINC000625974323 344638245 /nfs/dbraw/zinc/63/82/45/344638245.db2.gz XTVPIIBQWYBGDY-WDCWCFNPSA-N 0 3 226.320 0.690 20 30 BCEDHN C=C(C)[C@@H](CO)N1C[C@](C)(CO)[C@](C)(CO)C1 ZINC000625973104 344638420 /nfs/dbraw/zinc/63/84/20/344638420.db2.gz IJAPFYIYPFFNKN-UPJWGTAASA-N 0 3 243.347 0.236 20 30 BCEDHN CC(C#N)C(=O)N1CC[C@H](Nc2ncccn2)C1 ZINC000577873585 344639931 /nfs/dbraw/zinc/63/99/31/344639931.db2.gz FYGHPCDSJAULMO-ZJUUUORDSA-N 0 3 245.286 0.649 20 30 BCEDHN C=CCCCN1CCC(NS(N)(=O)=O)CC1 ZINC000626034125 344684938 /nfs/dbraw/zinc/68/49/38/344684938.db2.gz OXIXSYBUPOFFIV-UHFFFAOYSA-N 0 3 247.364 0.210 20 30 BCEDHN C=CCNC(=O)[C@@H](C)N(C)C[C@H]1C[C@@H](O)C1 ZINC000626043353 344694315 /nfs/dbraw/zinc/69/43/15/344694315.db2.gz NSZVMRYADYYNCN-MXWKQRLJSA-N 0 3 226.320 0.380 20 30 BCEDHN C=CCN1CC[C@@H](N(C)C[C@H]2C[C@@H](O)C2)C1=O ZINC000626046837 344697744 /nfs/dbraw/zinc/69/77/44/344697744.db2.gz TZYQDDSAPVTODA-GRYCIOLGSA-N 0 3 238.331 0.476 20 30 BCEDHN C[C@H](C#N)CNC(=O)C1CCN(C)CC1 ZINC000259957742 344701843 /nfs/dbraw/zinc/70/18/43/344701843.db2.gz LLLYPOLGMHSTFC-SECBINFHSA-N 0 3 209.293 0.604 20 30 BCEDHN C=C(C)[C@@H](CO)N1CCN(CCCF)CC1 ZINC000626070806 344714174 /nfs/dbraw/zinc/71/41/74/344714174.db2.gz CFSSHJIIOKBETH-GFCCVEGCSA-N 0 3 230.327 0.901 20 30 BCEDHN CN(C)C[C@](C)(O)CNC(=O)C1(C#N)CCC1 ZINC000153338586 344853512 /nfs/dbraw/zinc/85/35/12/344853512.db2.gz HWQBUUCBGUVQFY-LLVKDONJSA-N 0 3 239.319 0.109 20 30 BCEDHN C#C[C@@H](C)NC(=O)N[C@H](C)C1=CCN(C)CC1 ZINC000274787748 166208724 /nfs/dbraw/zinc/20/87/24/166208724.db2.gz KTPPDXALUHXKTM-GHMZBOCLSA-N 0 3 235.331 0.958 20 30 BCEDHN C#CCNC(=O)N1CCC[C@@H]2CN(C)CC[C@H]21 ZINC000153282870 344844882 /nfs/dbraw/zinc/84/48/82/344844882.db2.gz PIDZSOXILKTNSB-VXGBXAGGSA-N 0 3 235.331 0.745 20 30 BCEDHN CC(C)C(=O)NCCNC(=O)C(C)C#N ZINC000357877560 345062040 /nfs/dbraw/zinc/06/20/40/345062040.db2.gz LTPSAACJVIWKEZ-MRVPVSSYSA-N 0 3 211.265 0.034 20 30 BCEDHN C=CCCS(=O)(=O)NC[C@@H]1C[C@H](F)CN1 ZINC000367778281 345219213 /nfs/dbraw/zinc/21/92/13/345219213.db2.gz KJUVOUFAOPMYLO-IUCAKERBSA-N 0 3 236.312 0.182 20 30 BCEDHN CS(=O)(=O)C1(CN[C@@H]2CC[C@H](C#N)C2)CC1 ZINC000331450124 345268426 /nfs/dbraw/zinc/26/84/26/345268426.db2.gz GRWYDLFVKIRTLP-VHSXEESVSA-N 0 3 242.344 0.845 20 30 BCEDHN C#CCNC(=O)[C@H](C)N1CC[C@@H](C)[C@@H]1C ZINC000248328384 345361378 /nfs/dbraw/zinc/36/13/78/345361378.db2.gz CTABDBUOPOGCAI-VWYCJHECSA-N 0 3 208.305 0.855 20 30 BCEDHN CC[C@@H](C(=O)N1CCOC[C@@H]1C#N)N(C)C ZINC000408471545 345328896 /nfs/dbraw/zinc/32/88/96/345328896.db2.gz SRVSECQJXNHVMQ-UWVGGRQHSA-N 0 3 225.292 0.078 20 30 BCEDHN N#C[C@@H]1CC[C@@H](N[C@@H]2CCCCNC2=O)C1 ZINC000331688364 345438263 /nfs/dbraw/zinc/43/82/63/345438263.db2.gz WLYKFZVRSPJWCE-GMTAPVOTSA-N 0 3 221.304 0.937 20 30 BCEDHN C=CCCCN1CC[C@H](S(=O)(=O)NCC)C1 ZINC000092843206 345644916 /nfs/dbraw/zinc/64/49/16/345644916.db2.gz KOOCTXKGROZMMU-NSHDSACASA-N 0 3 246.376 0.966 20 30 BCEDHN C#CCN1C[C@H](C(=O)NCCOC)CC[C@H]1C ZINC000144309560 345708694 /nfs/dbraw/zinc/70/86/94/345708694.db2.gz IDFGQAPZAZMZOQ-VXGBXAGGSA-N 0 3 238.331 0.483 20 30 BCEDHN N#Cc1cccc(OC[C@@H]2CNCCO2)c1 ZINC000070649769 345794718 /nfs/dbraw/zinc/79/47/18/345794718.db2.gz CEZUECZJYMZCML-LBPRGKRZSA-N 0 3 218.256 0.925 20 30 BCEDHN CSCCN(C)C(=O)[C@H](N)CCCC#N ZINC000563207556 323101929 /nfs/dbraw/zinc/10/19/29/323101929.db2.gz PPDJVIFOZJTJKH-SECBINFHSA-N 0 3 229.349 0.829 20 30 BCEDHN C[C@@H](C#N)NC(=O)c1cnn(CCN(C)C)c1 ZINC000601018955 345996887 /nfs/dbraw/zinc/99/68/87/345996887.db2.gz ZJAXDVGLGBYWQT-VIFPVBQESA-N 0 3 235.291 0.087 20 30 BCEDHN CC#CC[C@@H](CO)NCc1nc(C)ccc1O ZINC000641769024 362708883 /nfs/dbraw/zinc/70/88/83/362708883.db2.gz OCIHXAJECMHCOM-NSHDSACASA-N 0 3 234.299 0.960 20 30 BCEDHN CC#CC[C@H](CO)NCc1ccncc1N ZINC000641766673 362699785 /nfs/dbraw/zinc/69/97/85/362699785.db2.gz ADUAFRDBTWIYHW-LLVKDONJSA-N 0 3 219.288 0.528 20 30 BCEDHN CC#CC[C@H](CO)NCc1cncn1C ZINC000641769608 362704025 /nfs/dbraw/zinc/70/40/25/362704025.db2.gz VYMGIEFFZGVEQV-SNVBAGLBSA-N 0 3 207.277 0.284 20 30 BCEDHN CN(CCNC(=O)[C@]1(O)CCSC1)C1CC1 ZINC000328963949 537975593 /nfs/dbraw/zinc/97/55/93/537975593.db2.gz LPMTXGGTKIGEDF-NSHDSACASA-N 0 3 244.360 0.905 20 30 BCEDHN CN1CC[C@@H](CNc2cncc(C#N)n2)C1 ZINC000401205961 346449465 /nfs/dbraw/zinc/44/94/65/346449465.db2.gz CMVMNGZHWCDKDS-VIFPVBQESA-N 0 3 217.276 0.712 20 30 BCEDHN CC(C#N)C(=O)NC[C@@H](CO)Cc1cccnc1 ZINC000577121328 365825926 /nfs/dbraw/zinc/82/59/26/365825926.db2.gz CIPFCONLPGWLMI-JQWIXIFHSA-N 0 3 247.298 0.508 20 30 BCEDHN CN1CC[C@@H]2CN(c3cncc(C#N)n3)C[C@@H]2C1 ZINC000401308073 346574096 /nfs/dbraw/zinc/57/40/96/346574096.db2.gz BPIPONCWOHEWRE-MNOVXSKESA-N 0 3 243.314 0.736 20 30 BCEDHN N#Cc1cccc(C(=O)NCCN2CCCC2)n1 ZINC000589608915 346717302 /nfs/dbraw/zinc/71/73/02/346717302.db2.gz SSRCOJFRSFHHNR-UHFFFAOYSA-N 0 3 244.298 0.779 20 30 BCEDHN CN(C[C@H](O)CN1CC[C@](F)(C#N)C1)C1CC1 ZINC000589261613 346682197 /nfs/dbraw/zinc/68/21/97/346682197.db2.gz CTYZDJFIJLKVRQ-RYUDHWBXSA-N 0 3 241.310 0.379 20 30 BCEDHN C=CCNC(=O)NC[C@H]1CN2CCC[C@H]2CO1 ZINC000368685361 347409751 /nfs/dbraw/zinc/40/97/51/347409751.db2.gz PARSXTDYBHDXKI-QWRGUYRKSA-N 0 3 239.319 0.335 20 30 BCEDHN CCC(=O)N[C@H]1CCCN(C(=O)C(C)C#N)C1 ZINC000335976192 347386364 /nfs/dbraw/zinc/38/63/64/347386364.db2.gz XVQZADXLHHRPJR-UWVGGRQHSA-N 0 3 237.303 0.663 20 30 BCEDHN C=C(C)CN(C)C(=O)[C@@H]1CN2CCN1CCC2 ZINC000364882334 347579855 /nfs/dbraw/zinc/57/98/55/347579855.db2.gz PLNAKEGHSFPQST-LBPRGKRZSA-N 0 3 237.347 0.411 20 30 BCEDHN CC(C#N)C(=O)N[C@H](C)[C@H](O)C(F)(F)F ZINC000591783845 347698891 /nfs/dbraw/zinc/69/88/91/347698891.db2.gz DIYNVBUNEHCWNX-PBXRRBTRSA-N 0 3 224.182 0.574 20 30 BCEDHN CO[C@H](CN1CCN(CCC#N)CC1)C1CC1 ZINC000591845739 347706405 /nfs/dbraw/zinc/70/64/05/347706405.db2.gz SNQUHMRYACOKAV-CYBMUJFWSA-N 0 3 237.347 0.943 20 30 BCEDHN CN1CC[C@H]2CCN(c3cncc(C#N)n3)[C@H]2C1 ZINC000591928348 347719727 /nfs/dbraw/zinc/71/97/27/347719727.db2.gz MLFOFSHHNWLMCC-JQWIXIFHSA-N 0 3 243.314 0.879 20 30 BCEDHN CN1CC[C@@H]2CCN(c3cncc(C#N)n3)[C@H]2C1 ZINC000591928349 347719885 /nfs/dbraw/zinc/71/98/85/347719885.db2.gz MLFOFSHHNWLMCC-PWSUYJOCSA-N 0 3 243.314 0.879 20 30 BCEDHN N#Cc1c[nH]nc1NC(=O)CNCC1CC1 ZINC000592256266 347764757 /nfs/dbraw/zinc/76/47/57/347764757.db2.gz AVVQAEZJKBPOHA-UHFFFAOYSA-N 0 3 219.248 0.219 20 30 BCEDHN N#CCCNC[C@@H]1CCCCN1CCO ZINC000592431592 347778208 /nfs/dbraw/zinc/77/82/08/347778208.db2.gz LRDZTRXTTDKMPO-NSHDSACASA-N 0 3 211.309 0.336 20 30 BCEDHN CC(C)NC(=O)CCN1CC[C@](O)(CC#N)C1 ZINC000592147517 347740991 /nfs/dbraw/zinc/74/09/91/347740991.db2.gz PKBUCYYDUKXLLQ-GFCCVEGCSA-N 0 3 239.319 0.252 20 30 BCEDHN N#CC[C@@]1(O)CCN(CCCn2ccnc2)C1 ZINC000592150466 347741506 /nfs/dbraw/zinc/74/15/06/347741506.db2.gz CZAYINASXJIULT-GFCCVEGCSA-N 0 3 234.303 0.624 20 30 BCEDHN N#CC[C@]1(O)CCN(CCCn2ccnc2)C1 ZINC000592150467 347741581 /nfs/dbraw/zinc/74/15/81/347741581.db2.gz CZAYINASXJIULT-LBPRGKRZSA-N 0 3 234.303 0.624 20 30 BCEDHN C=CCC[C@@H](O)CN1CC[C@@](O)(CC#N)C1 ZINC000592150729 347741798 /nfs/dbraw/zinc/74/17/98/347741798.db2.gz IBPAABVSFFYUBY-NEPJUHHUSA-N 0 3 224.304 0.664 20 30 BCEDHN CC(C)(O)CCN1CC[C@@](O)(CC#N)C1 ZINC000592151124 347742674 /nfs/dbraw/zinc/74/26/74/347742674.db2.gz MEMPKLRMBYHYSH-NSHDSACASA-N 0 3 212.293 0.498 20 30 BCEDHN N#CC[C@@]1(O)CCN(CCCCCO)C1 ZINC000592151103 347742712 /nfs/dbraw/zinc/74/27/12/347742712.db2.gz LYOLJPIUBIAISW-LLVKDONJSA-N 0 3 212.293 0.499 20 30 BCEDHN CSC[C@H](O)CN1CC[C@@](O)(CC#N)C1 ZINC000592155213 347745540 /nfs/dbraw/zinc/74/55/40/347745540.db2.gz YSTBUWYSKZHRKS-ZJUUUORDSA-N 0 3 230.333 0.061 20 30 BCEDHN COC(=O)[C@@H]1C[C@@H](O)CN([C@@H](C)CCC#N)C1 ZINC000592203931 347755702 /nfs/dbraw/zinc/75/57/02/347755702.db2.gz HZCBEZBXVDOKNJ-HBNTYKKESA-N 0 3 240.303 0.534 20 30 BCEDHN N#Cc1cnn2cc(CN[C@H]3CCOC3)cnc12 ZINC000592503572 347797482 /nfs/dbraw/zinc/79/74/82/347797482.db2.gz FWZLWDRKBRZDGF-NSHDSACASA-N 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/nfs/dbraw/zinc/89/95/09/348899509.db2.gz NWMUUWGQXRYCNL-JGVFFNPUSA-N 0 3 244.316 0.323 20 30 BCEDHN CC(C#N)C(=O)N1CCC[C@](O)(C2CC2)C1 ZINC000598183396 348909519 /nfs/dbraw/zinc/90/95/19/348909519.db2.gz DBQXPDAWDVIZDS-BXKDBHETSA-N 0 3 222.288 0.910 20 30 BCEDHN C=C[C@](C)(O)CC(=O)N[C@@H]1CCN(C)[C@H](C)C1 ZINC000354633261 348919158 /nfs/dbraw/zinc/91/91/58/348919158.db2.gz FZXNWMSFLQSKIB-WZRBSPASSA-N 0 3 240.347 0.912 20 30 BCEDHN COC(=O)c1occc1CNC(=O)C(C)C#N ZINC000598239686 348920782 /nfs/dbraw/zinc/92/07/82/348920782.db2.gz KVEJGNLGGKBNBJ-ZETCQYMHSA-N 0 3 236.227 0.842 20 30 BCEDHN CC(C#N)C(=O)NC[C@@H](CO)CC1CC1 ZINC000598292606 348923270 /nfs/dbraw/zinc/92/32/70/348923270.db2.gz IPPFKHJTPGRMLO-WPRPVWTQSA-N 0 3 210.277 0.671 20 30 BCEDHN CC[C@@H]1CN(C(=O)[C@@H](C)C#N)C[C@H](C)N1 ZINC000598532187 348990586 /nfs/dbraw/zinc/99/05/86/348990586.db2.gz UBVWJVUOGKJTMJ-LPEHRKFASA-N 0 3 209.293 0.745 20 30 BCEDHN CCC(C#N)C(=O)N[C@@H]1CCC[C@@H]1C(=O)OC ZINC000598534501 348990797 /nfs/dbraw/zinc/99/07/97/348990797.db2.gz SKIGDHZTPVMMGX-KXUCPTDWSA-N 0 3 238.287 0.994 20 30 BCEDHN CC(C)[C@@H]1CN(C(=O)[C@H](C)CC#N)CCN1 ZINC000598577000 348994028 /nfs/dbraw/zinc/99/40/28/348994028.db2.gz ZJLMAKFHLNMPBC-MNOVXSKESA-N 0 3 223.320 0.993 20 30 BCEDHN CC(C)(C#N)C[C@H](O)CN1CC[C@@]2(O)C[C@H]2C1 ZINC000598628432 349004816 /nfs/dbraw/zinc/00/48/16/349004816.db2.gz UYDONXYQYCDNGN-GMXVVIOVSA-N 0 3 238.331 0.744 20 30 BCEDHN C[C@@H]1CN(C[C@@H](O)CC(C)(C)C#N)CC[C@H]1O ZINC000598606432 349007167 /nfs/dbraw/zinc/00/71/67/349007167.db2.gz KDKNKFRPIDZHSQ-GRYCIOLGSA-N 0 3 240.347 0.990 20 30 BCEDHN C[C@H]1CCN(CCOCCC#N)C[C@H]1CO ZINC000598645500 349009100 /nfs/dbraw/zinc/00/91/00/349009100.db2.gz FMSWOVHZDRPGPU-RYUDHWBXSA-N 0 3 226.320 0.867 20 30 BCEDHN CN1CC[C@@H](NC[C@H](O)CC(C)(C)C#N)C1=O ZINC000598718720 349026573 /nfs/dbraw/zinc/02/65/73/349026573.db2.gz GNEZJCUGTUEKRY-NXEZZACHSA-N 0 3 239.319 0.107 20 30 BCEDHN CN1C[C@H](NC[C@@H](O)CC(C)(C)C#N)CC1=O ZINC000598718697 349027065 /nfs/dbraw/zinc/02/70/65/349027065.db2.gz CMWGRZFHGIWILB-ZJUUUORDSA-N 0 3 239.319 0.107 20 30 BCEDHN CN1C[C@H](NC[C@H](O)CC(C)(C)C#N)CC1=O ZINC000598718691 349027149 /nfs/dbraw/zinc/02/71/49/349027149.db2.gz CMWGRZFHGIWILB-NXEZZACHSA-N 0 3 239.319 0.107 20 30 BCEDHN N#Cc1ccc(CNCCN2CC[C@@H](O)C2)cc1 ZINC000599011107 349075731 /nfs/dbraw/zinc/07/57/31/349075731.db2.gz YPHRJPLONAYMHD-CQSZACIVSA-N 0 3 245.326 0.714 20 30 BCEDHN N#Cc1cccc(NCCN2CC[C@H](O)C2)n1 ZINC000599198934 349116664 /nfs/dbraw/zinc/11/66/64/349116664.db2.gz BMNKJPVTFZVLCJ-NSHDSACASA-N 0 3 232.287 0.432 20 30 BCEDHN C=C(C)[C@H](CO)N1CC[C@](OC)(C(=O)OC)C1 ZINC000599563039 349218777 /nfs/dbraw/zinc/21/87/77/349218777.db2.gz HTHKRCDGYRZBAH-CMPLNLGQSA-N 0 3 243.303 0.187 20 30 BCEDHN CC#CCCN1CC[C@](OC)(C(=O)OC)C1 ZINC000599565139 349219636 /nfs/dbraw/zinc/21/96/36/349219636.db2.gz OZMWKHLFEZTLBT-GFCCVEGCSA-N 0 3 225.288 0.664 20 30 BCEDHN COCCN1CC[C@H](NC[C@@H](C)C#N)C1 ZINC000309055255 323221158 /nfs/dbraw/zinc/22/11/58/323221158.db2.gz UBVNLSVGLROHMO-QWRGUYRKSA-N 0 3 211.309 0.456 20 30 BCEDHN CC(C#N)C(=O)NCC[C@@H](O)C(F)F ZINC000601762529 349336138 /nfs/dbraw/zinc/33/61/38/349336138.db2.gz HONKTVOSTAFDIT-NTSWFWBYSA-N 0 3 206.192 0.278 20 30 BCEDHN CC(C#N)C(=O)NCC[C@@H](O)C(F)F ZINC000601762530 349336530 /nfs/dbraw/zinc/33/65/30/349336530.db2.gz HONKTVOSTAFDIT-PHDIDXHHSA-N 0 3 206.192 0.278 20 30 BCEDHN CO[C@@H]1CN(C(=O)C(C)C#N)[C@@](C)(CO)C1 ZINC000601774094 349341222 /nfs/dbraw/zinc/34/12/22/349341222.db2.gz JYNVRHOHRLTIJS-ATZCPNFKSA-N 0 3 226.276 0.144 20 30 BCEDHN C#C[C@H](C)NC(=O)N1CC[C@@]2(CCN(C)C2)C1 ZINC000367774898 350237732 /nfs/dbraw/zinc/23/77/32/350237732.db2.gz ASEXHSNSUHVYHG-WCQYABFASA-N 0 3 235.331 0.745 20 30 BCEDHN CC(C#N)C(=O)NCCn1cc([N+](=O)[O-])cn1 ZINC000427594413 191083038 /nfs/dbraw/zinc/08/30/38/191083038.db2.gz QETFHAJWAAAEEF-ZETCQYMHSA-N 0 3 237.219 0.067 20 30 BCEDHN CCC[C@H](C#N)NC(=O)[C@@H]1CCN(C)C1 ZINC000386229700 362951778 /nfs/dbraw/zinc/95/17/78/362951778.db2.gz LYUPCZPEHTYHHQ-NXEZZACHSA-N 0 3 209.293 0.747 20 30 BCEDHN C=CCNC(=O)CN1CCN(CC(C)C)CC1 ZINC000049969299 350270108 /nfs/dbraw/zinc/27/01/08/350270108.db2.gz HIJGVHDHLIRBLF-UHFFFAOYSA-N 0 3 239.363 0.562 20 30 BCEDHN CN(CCNc1cc(C#N)ncn1)C1CC1 ZINC000309355042 350351001 /nfs/dbraw/zinc/35/10/01/350351001.db2.gz YFGGTESCMFLPMQ-UHFFFAOYSA-N 0 3 217.276 0.854 20 30 BCEDHN C=CCN1CCN(C(=O)[C@@H]2CCCN2C)CC1 ZINC000162703967 350417934 /nfs/dbraw/zinc/41/79/34/350417934.db2.gz HOYTVSIYBXVVEP-LBPRGKRZSA-N 0 3 237.347 0.411 20 30 BCEDHN CN(CCCCC#N)[C@@H]1CCN(C)C1=O ZINC000336651720 350419313 /nfs/dbraw/zinc/41/93/13/350419313.db2.gz VRPAMAZPWYMDIF-SNVBAGLBSA-N 0 3 209.293 0.843 20 30 BCEDHN CO[C@@H]1CN(CCCSCC#N)C[C@@H]1OC ZINC000336663272 350424682 /nfs/dbraw/zinc/42/46/82/350424682.db2.gz FTVJCXNBIDPTBO-PHIMTYICSA-N 0 3 244.360 0.979 20 30 BCEDHN C=CCN(CCOC)CCN1CCOCC1 ZINC000336666898 350428245 /nfs/dbraw/zinc/42/82/45/350428245.db2.gz LPLHXIIFVYDLSY-UHFFFAOYSA-N 0 3 228.336 0.453 20 30 BCEDHN C=CCN(C)CC1CCS(=O)(=O)CC1 ZINC000336673786 350431446 /nfs/dbraw/zinc/43/14/46/350431446.db2.gz QLPIYSAXTLBJKT-UHFFFAOYSA-N 0 3 217.334 0.929 20 30 BCEDHN CC#CCCN1CCC[C@H]1CS(=O)(=O)NC ZINC000336703714 350455072 /nfs/dbraw/zinc/45/50/72/350455072.db2.gz NRKLPSCDJQHKDJ-NSHDSACASA-N 0 3 244.360 0.413 20 30 BCEDHN C=CC[C@H](C)NC(=O)CNC[C@@H]1CCCO1 ZINC000159399330 191108280 /nfs/dbraw/zinc/10/82/80/191108280.db2.gz ILKHVYMZIQVDQL-QWRGUYRKSA-N 0 3 226.320 0.836 20 30 BCEDHN CC(C#N)C(=O)NCC[C@@H](O)C(F)(F)F ZINC000337033970 350544837 /nfs/dbraw/zinc/54/48/37/350544837.db2.gz HLUYXFSRLWSSIP-NTSWFWBYSA-N 0 3 224.182 0.576 20 30 BCEDHN C=C[C@@H](C(=O)OC)N1CCN(CC(C)C)CC1 ZINC000304220323 350716821 /nfs/dbraw/zinc/71/68/21/350716821.db2.gz LXGRMKBKNFQXQG-LBPRGKRZSA-N 0 3 240.347 0.988 20 30 BCEDHN CNC(=O)[C@@H](C)CN(C)CC1(CC#N)CC1 ZINC000234357797 350697169 /nfs/dbraw/zinc/69/71/69/350697169.db2.gz NKPXTTODCLYBRV-JTQLQIEISA-N 0 3 223.320 0.994 20 30 BCEDHN C=CCOCCN1CC[C@@H](OCCOC)C1 ZINC000339111186 350734943 /nfs/dbraw/zinc/73/49/43/350734943.db2.gz LNRINGDMNBKVCQ-GFCCVEGCSA-N 0 3 229.320 0.926 20 30 BCEDHN COCCO[C@@H]1CCN(CCOCCC#N)C1 ZINC000339112220 350734977 /nfs/dbraw/zinc/73/49/77/350734977.db2.gz USGMWXRHPVFQFX-GFCCVEGCSA-N 0 3 242.319 0.654 20 30 BCEDHN C=C[C@@](C)(O)C(=O)N[C@@H]1CCN(C(C)(C)C)C1 ZINC000617340323 350764276 /nfs/dbraw/zinc/76/42/76/350764276.db2.gz YUJDVUFYFZYHNP-ZWNOBZJWSA-N 0 3 240.347 0.912 20 30 BCEDHN C=C[C@@H](O)C(=O)N[C@H]1CCN(C(C)(C)C)C1 ZINC000617342941 350772754 /nfs/dbraw/zinc/77/27/54/350772754.db2.gz ITSYMXDYOZECIG-VHSXEESVSA-N 0 3 226.320 0.522 20 30 BCEDHN C[C@H](CNC(=O)C1(C#N)CC(C)C1)N(C)C ZINC000122347940 362983447 /nfs/dbraw/zinc/98/34/47/362983447.db2.gz INVMMHSLLQQJEC-SQLBVSGCSA-N 0 3 223.320 0.993 20 30 BCEDHN COC[C@H](O)CN1CCC[C@H](CC#N)C1 ZINC000397571551 350920283 /nfs/dbraw/zinc/92/02/83/350920283.db2.gz BZLYESQKWWGHLE-GHMZBOCLSA-N 0 3 212.293 0.619 20 30 BCEDHN CCCN1CC[C@@H](NC(=O)[C@@H](C)C#N)C1 ZINC000389905011 351054498 /nfs/dbraw/zinc/05/44/98/351054498.db2.gz SCANIRIXBUPHGT-VHSXEESVSA-N 0 3 209.293 0.747 20 30 BCEDHN C=C[C@@H](CO)NCc1ccc(C(N)=O)cc1 ZINC000289970444 351081597 /nfs/dbraw/zinc/08/15/97/351081597.db2.gz WBVYOVAAINJGAG-NSHDSACASA-N 0 3 220.272 0.422 20 30 BCEDHN C=C[C@H](CO)NCc1ccc(C(N)=O)cc1 ZINC000289970441 351081725 /nfs/dbraw/zinc/08/17/25/351081725.db2.gz WBVYOVAAINJGAG-LLVKDONJSA-N 0 3 220.272 0.422 20 30 BCEDHN Cc1cc(C#N)nc(N2CCN3CCC[C@@H]3C2)n1 ZINC000231903633 351451844 /nfs/dbraw/zinc/45/18/44/351451844.db2.gz AKHOBSUPKSUUJY-GFCCVEGCSA-N 0 3 243.314 0.941 20 30 BCEDHN C=CC[C@H](CO)CNCc1c[nH]nc1C ZINC000336728077 351548234 /nfs/dbraw/zinc/54/82/34/351548234.db2.gz HYHFFXJKTUBZFE-JTQLQIEISA-N 0 3 209.293 0.992 20 30 BCEDHN C=C[C@@H](C)NC(=O)[C@]1(COC)CCCCN1 ZINC000638003760 351882772 /nfs/dbraw/zinc/88/27/72/351882772.db2.gz SMZRCSRTBWDARO-ZYHUDNBSSA-N 0 3 226.320 0.836 20 30 BCEDHN C#CCN(C)CCCNC(=O)[C@H]1CO[C@H](C)C1 ZINC000328184065 351928666 /nfs/dbraw/zinc/92/86/66/351928666.db2.gz OCYPFLXFGPOEBX-VXGBXAGGSA-N 0 3 238.331 0.483 20 30 BCEDHN CC#CCN(C)CCCNS(=O)(=O)CC ZINC000339763068 191147747 /nfs/dbraw/zinc/14/77/47/191147747.db2.gz KIFCZFMAHRTBAT-UHFFFAOYSA-N 0 3 232.349 0.271 20 30 BCEDHN C=CCNC(=O)CNC(=O)[C@H](N)CCC(C)C ZINC000638282411 352120557 /nfs/dbraw/zinc/12/05/57/352120557.db2.gz SBOLETKLYVMSPV-SNVBAGLBSA-N 0 3 241.335 0.168 20 30 BCEDHN CC(C#N)C(=O)N[C@@H]1c2ccccc2C[C@H]1O ZINC000340227689 352085925 /nfs/dbraw/zinc/08/59/25/352085925.db2.gz FQRADJUVRKOGGV-GGZOMVNGSA-N 0 3 230.267 0.921 20 30 BCEDHN C=CCC[C@H](O)CN1CCC(O)(COC)CC1 ZINC000340229844 352088045 /nfs/dbraw/zinc/08/80/45/352088045.db2.gz AFEJWYUJCQDGCH-LBPRGKRZSA-N 0 3 243.347 0.787 20 30 BCEDHN C=CCOCCNC(=O)[C@H](C)NCC ZINC000638424027 352231306 /nfs/dbraw/zinc/23/13/06/352231306.db2.gz HQOFIKABMGMOOQ-VIFPVBQESA-N 0 3 200.282 0.303 20 30 BCEDHN C#CCN(C)C(=O)NC[C@H]1CCCN1C ZINC000291378572 352273887 /nfs/dbraw/zinc/27/38/87/352273887.db2.gz VVKOIRQPOXDJKR-SNVBAGLBSA-N 0 3 209.293 0.355 20 30 BCEDHN C[C@H](CCC#N)N(C)CCN1CCOCC1 ZINC000411220971 191171252 /nfs/dbraw/zinc/17/12/52/191171252.db2.gz GUAZNEYHCINYHR-GFCCVEGCSA-N 0 3 225.336 0.943 20 30 BCEDHN C=CCN(C)CCN(CC)CCC(=O)OC ZINC000411641680 191202521 /nfs/dbraw/zinc/20/25/21/191202521.db2.gz LWBREQVZULXVEY-UHFFFAOYSA-N 0 3 228.336 0.989 20 30 BCEDHN C=CCN(C)CCN(CC)CC(=O)NC ZINC000411644181 191202666 /nfs/dbraw/zinc/20/26/66/191202666.db2.gz QNTSBEWXSCDFHQ-UHFFFAOYSA-N 0 3 213.325 0.172 20 30 BCEDHN CCCN(CC(=O)OC)C(=O)C(C#N)CC ZINC000044827209 352443806 /nfs/dbraw/zinc/44/38/06/352443806.db2.gz DDMQINOJINCHNN-SECBINFHSA-N 0 3 226.276 0.948 20 30 BCEDHN C=CCN1CCC(NC(=O)[C@@H](C)OC)CC1 ZINC000171714492 166352099 /nfs/dbraw/zinc/35/20/99/166352099.db2.gz IXVZQMPDCVOZLA-SNVBAGLBSA-N 0 3 226.320 0.788 20 30 BCEDHN C[C@@H](CC(N)=O)NCc1cc(C#N)n(C)c1 ZINC000232316015 352618860 /nfs/dbraw/zinc/61/88/60/352618860.db2.gz FHLDJJJNIJNPSF-QMMMGPOBSA-N 0 3 220.276 0.250 20 30 BCEDHN C=CCN1CCN(C)C[C@@H](C(=O)OC)C1 ZINC000411913878 191226625 /nfs/dbraw/zinc/22/66/25/191226625.db2.gz WZLLDYLRCFMWMN-SNVBAGLBSA-N 0 3 212.293 0.209 20 30 BCEDHN C=CCOCCN1C[C@@H](O)C[C@H]1COC ZINC000411909841 191229680 /nfs/dbraw/zinc/22/96/80/191229680.db2.gz KSNDHRBWFPKVTL-QWRGUYRKSA-N 0 3 215.293 0.271 20 30 BCEDHN CC(C)(CN1CCOCC1)NCC1(C#N)CC1 ZINC000411999165 191236002 /nfs/dbraw/zinc/23/60/02/191236002.db2.gz QCPFPBZAUFNDTF-UHFFFAOYSA-N 0 3 237.347 0.991 20 30 BCEDHN C=CCNC(=O)CN[C@@H](C)C1(OC)CCC1 ZINC000412020741 191238404 /nfs/dbraw/zinc/23/84/04/191238404.db2.gz LZBQFIAWRJYZHJ-JTQLQIEISA-N 0 3 226.320 0.836 20 30 BCEDHN CC(C#N)C(=O)N1CCC[C@H]1C(C)(C)O ZINC000334215276 352814190 /nfs/dbraw/zinc/81/41/90/352814190.db2.gz JMEQJAHUDGGMEU-BDAKNGLRSA-N 0 3 210.277 0.908 20 30 BCEDHN C=CCN1C[C@@H](N2CCOCC2)C[C@H]1C ZINC000334230292 352847858 /nfs/dbraw/zinc/84/78/58/352847858.db2.gz JMMWZGNFQLYXIG-NEPJUHHUSA-N 0 3 210.321 0.967 20 30 BCEDHN CC(C#N)C(=O)NC[C@H]1CCOC[C@@H]1C ZINC000342900489 352915044 /nfs/dbraw/zinc/91/50/44/352915044.db2.gz IKQRCKVXZLSUSB-KXUCPTDWSA-N 0 3 210.277 0.935 20 30 BCEDHN CC(C#N)C(=O)N(CCO)Cc1cccnc1 ZINC000342962732 352919500 /nfs/dbraw/zinc/91/95/00/352919500.db2.gz VMBABCQBTNETAT-SNVBAGLBSA-N 0 3 233.271 0.562 20 30 BCEDHN C=CCNC(=O)CNC[C@](C)(OC)C1CC1 ZINC000638847373 353027687 /nfs/dbraw/zinc/02/76/87/353027687.db2.gz RAWPHONTNZQVTE-LBPRGKRZSA-N 0 3 226.320 0.693 20 30 BCEDHN CC(C#N)C(=O)N1CCC2(CN(C)C2)C1 ZINC000398672525 353127515 /nfs/dbraw/zinc/12/75/15/353127515.db2.gz MIIVLUTVOLEGSN-SECBINFHSA-N 0 3 207.277 0.310 20 30 BCEDHN C=C(Cl)CNC1CCN(C=O)CC1 ZINC000278753171 188095972 /nfs/dbraw/zinc/09/59/72/188095972.db2.gz OAAYIJUPXBNNBV-UHFFFAOYSA-N 0 3 202.685 0.949 20 30 BCEDHN CNC(=O)NC(=O)CN(C)C[C@@H]1CC=CCC1 ZINC000330852873 353194737 /nfs/dbraw/zinc/19/47/37/353194737.db2.gz RCVQDRLCMXANDC-SNVBAGLBSA-N 0 3 239.319 0.935 20 30 BCEDHN CNC(=O)N[C@H]1CCN(CCc2cccnc2)C1 ZINC000330948956 353203205 /nfs/dbraw/zinc/20/32/05/353203205.db2.gz NGIQTMVXMWDETR-LBPRGKRZSA-N 0 3 248.330 0.832 20 30 BCEDHN C=C[C@H](C)NC(=O)N[C@@H]1CCN(CCOC)C1 ZINC000330924811 353206602 /nfs/dbraw/zinc/20/66/02/353206602.db2.gz GHVFZJLVRAXYJR-WDEREUQCSA-N 0 3 241.335 0.785 20 30 BCEDHN N#CCCNC(=O)NC[C@H]1CCc2nccn2C1 ZINC000331013739 353212089 /nfs/dbraw/zinc/21/20/89/353212089.db2.gz WTNBEHSOIOLDKN-SNVBAGLBSA-N 0 3 247.302 0.863 20 30 BCEDHN CCC[C@@]1(CO)CCCN1CC(=O)NCC#N ZINC000331282466 353234135 /nfs/dbraw/zinc/23/41/35/353234135.db2.gz DCPWRVIRXPSBJO-LBPRGKRZSA-N 0 3 239.319 0.253 20 30 BCEDHN C=C[C@@](C)(O)CC(=O)NC[C@@H]1CCCN1CC ZINC000331163004 353224275 /nfs/dbraw/zinc/22/42/75/353224275.db2.gz GQGKOHYHYMADHQ-WCQYABFASA-N 0 3 240.347 0.914 20 30 BCEDHN CCN1CCC[C@@H]1CNC(=O)NCCC#N ZINC000331127666 353225028 /nfs/dbraw/zinc/22/50/28/353225028.db2.gz FBNWTKOEQPFEHG-SNVBAGLBSA-N 0 3 224.308 0.888 20 30 BCEDHN CCN1CCC[C@H]1CNC(=O)NCCC#N ZINC000331127665 353225094 /nfs/dbraw/zinc/22/50/94/353225094.db2.gz FBNWTKOEQPFEHG-JTQLQIEISA-N 0 3 224.308 0.888 20 30 BCEDHN COCCN1CC[C@@H](NC(=O)NCCF)C1 ZINC000331220727 353231444 /nfs/dbraw/zinc/23/14/44/353231444.db2.gz AFMXLQORGDUOGE-SECBINFHSA-N 0 3 233.287 0.180 20 30 BCEDHN C=CCNC(=O)CNCC(C)(C)COC ZINC000336764710 353256998 /nfs/dbraw/zinc/25/69/98/353256998.db2.gz QDOBBUNDCDWJLN-UHFFFAOYSA-N 0 3 214.309 0.551 20 30 BCEDHN N#Cc1ccnc(NCCN2CCCC2)n1 ZINC000231900680 188187805 /nfs/dbraw/zinc/18/78/05/188187805.db2.gz YSGKJVKHGZAOGV-UHFFFAOYSA-N 0 3 217.276 0.856 20 30 BCEDHN C=CCNC(=O)CN[C@H](COC)CC(C)C ZINC000336767238 353272058 /nfs/dbraw/zinc/27/20/58/353272058.db2.gz POBTVBHIBSTOSH-NSHDSACASA-N 0 3 228.336 0.939 20 30 BCEDHN N#Cc1csc(CNC[C@]2(O)CCOC2)c1 ZINC000126183169 188220593 /nfs/dbraw/zinc/22/05/93/188220593.db2.gz IOXGIBNYQYLMOH-LLVKDONJSA-N 0 3 238.312 0.861 20 30 BCEDHN CN(CCN1CCCC1)c1cnc(C#N)cn1 ZINC000071179091 353264651 /nfs/dbraw/zinc/26/46/51/353264651.db2.gz CFUOQMMZNCHHQV-UHFFFAOYSA-N 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C=CCNC(=O)[C@@H](C)N1CCC[C@@](O)(CC)C1 ZINC000640031292 358123392 /nfs/dbraw/zinc/12/33/92/358123392.db2.gz QXVFCWGSGMVIOV-YPMHNXCESA-N 0 3 240.347 0.914 20 30 BCEDHN C=CC[C@H](CO)NC(=O)[C@@H]1CCCN1CCC ZINC000547404409 325351593 /nfs/dbraw/zinc/35/15/93/325351593.db2.gz GSGZFMVRSCVADO-NEPJUHHUSA-N 0 3 240.347 0.914 20 30 BCEDHN CNC(=O)[C@@H]1CCCCN1C(=O)C(C)C#N ZINC000044826324 358556537 /nfs/dbraw/zinc/55/65/37/358556537.db2.gz KUTXRVJZTPTKFP-BDAKNGLRSA-N 0 3 223.276 0.273 20 30 BCEDHN COCCCN(CCOC)C(=O)C(C)C#N ZINC000044826332 358556990 /nfs/dbraw/zinc/55/69/90/358556990.db2.gz SIZZEKUDMCJEQA-JTQLQIEISA-N 0 3 228.292 0.658 20 30 BCEDHN C=C[C@@H](C)NC(=O)NC[C@@H]1CCCN1C ZINC000128469792 358576264 /nfs/dbraw/zinc/57/62/64/358576264.db2.gz QAIKVHIVXUGOFD-ZJUUUORDSA-N 0 3 211.309 0.954 20 30 BCEDHN N#CCCCN1CC[C@@H](CN2CCOCC2)C1 ZINC000129511178 358587654 /nfs/dbraw/zinc/58/76/54/358587654.db2.gz KRTOCORAAZONJX-CYBMUJFWSA-N 0 3 237.347 0.944 20 30 BCEDHN 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CCC(C#N)C(=O)NC(C)(C)CC(=O)OC ZINC000845602302 588235194 /nfs/dbraw/zinc/23/51/94/588235194.db2.gz IWIKSHQMYAVYLY-QMMMGPOBSA-N 0 3 226.276 0.994 20 30 BCEDHN CCC(C#N)C(=O)N[C@H](CC(=O)OC)C1CC1 ZINC000845748895 588243594 /nfs/dbraw/zinc/24/35/94/588243594.db2.gz KPKAGEXRKHWTAT-PSASIEDQSA-N 0 3 238.287 0.994 20 30 BCEDHN CCON(C)C(=O)CN[C@H]1CC[C@H](C#N)C1 ZINC000846066085 588255191 /nfs/dbraw/zinc/25/51/91/588255191.db2.gz ZMAYUDYTINLSSU-UWVGGRQHSA-N 0 3 225.292 0.678 20 30 BCEDHN CC(C#N)C(=O)NCCOC(=O)C1CC1 ZINC000846077319 588255515 /nfs/dbraw/zinc/25/55/15/588255515.db2.gz MMZULFHZSXZSSI-SSDOTTSWSA-N 0 3 210.233 0.215 20 30 BCEDHN C=C(C)CO[N-]C(=O)C1CC[NH+](C)CC1 ZINC000846538318 588272207 /nfs/dbraw/zinc/27/22/07/588272207.db2.gz UZOFGCTWCFLHRF-UHFFFAOYSA-N 0 3 212.293 0.952 20 30 BCEDHN C=C(CN(C)C)C(=O)NCCC1(CO)CCC1 ZINC000846561684 588277740 /nfs/dbraw/zinc/27/77/40/588277740.db2.gz CSWWUHFJLOASGB-UHFFFAOYSA-N 0 3 240.347 0.773 20 30 BCEDHN C#C[C@H](NCC[C@H]1CCNC1=O)[C@@H]1CCCO1 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588311801 /nfs/dbraw/zinc/31/18/01/588311801.db2.gz FXGHTMVZJFNNJG-NWDGAFQWSA-N 0 3 237.347 0.991 20 30 BCEDHN C=C(CN(C)C)C(=O)N(C[C@@H](C)O)C1CC1 ZINC000848359883 588374015 /nfs/dbraw/zinc/37/40/15/588374015.db2.gz TWIAUXXMEXJLSE-SNVBAGLBSA-N 0 3 226.320 0.476 20 30 BCEDHN C[C@H]1CCCN1CCNc1ccnc(C#N)n1 ZINC000848669786 588404503 /nfs/dbraw/zinc/40/45/03/588404503.db2.gz IXZUQXCJWXBKHW-JTQLQIEISA-N 0 3 231.303 0.666 20 30 BCEDHN C[C@@H]1CCCN1CCNc1ccnc(C#N)n1 ZINC000848669787 588404616 /nfs/dbraw/zinc/40/46/16/588404616.db2.gz IXZUQXCJWXBKHW-SNVBAGLBSA-N 0 3 231.303 0.666 20 30 BCEDHN CN(C)CCn1cc(-c2cncc(C#N)c2)nn1 ZINC000849136472 588453983 /nfs/dbraw/zinc/45/39/83/588453983.db2.gz GFJSSVACAAFJKK-UHFFFAOYSA-N 0 3 242.286 0.773 20 30 BCEDHN C#CCNC(=S)NC[C@@H]1CCN1C(C)(C)C ZINC000849267268 588468253 /nfs/dbraw/zinc/46/82/53/588468253.db2.gz OQUCPBKHDAXUKX-JTQLQIEISA-N 0 3 239.388 0.957 20 30 BCEDHN C=CCS(=O)(=O)CCN[C@H]1CO[C@@H](CC)C1 ZINC000850244553 588531369 /nfs/dbraw/zinc/53/13/69/588531369.db2.gz WFWKYFJXRPEPSN-MNOVXSKESA-N 0 3 247.360 0.744 20 30 BCEDHN COCCCNC(=O)C(C#N)C(=O)CCCF ZINC000850753018 588565261 /nfs/dbraw/zinc/56/52/61/588565261.db2.gz VBSNMOHNOQOXSJ-SECBINFHSA-N 0 3 244.266 0.598 20 30 BCEDHN CNC(=O)C(C#N)C(=O)C[C@H](C)n1ccc(C)n1 ZINC000850765379 588565825 /nfs/dbraw/zinc/56/58/25/588565825.db2.gz YXJFXIAPZWPNJI-UWVGGRQHSA-N 0 3 248.286 0.598 20 30 BCEDHN CNC(=O)C(C#N)C(=O)[C@H]1CC[C@@H](OC)C1 ZINC000850763572 588565847 /nfs/dbraw/zinc/56/58/47/588565847.db2.gz GHPSXVHERABBOC-DJLDLDEBSA-N 0 3 224.260 0.256 20 30 BCEDHN CNC(=O)C(C#N)C(=O)C[C@@H](C)n1ccc(C)n1 ZINC000850765378 588565873 /nfs/dbraw/zinc/56/58/73/588565873.db2.gz YXJFXIAPZWPNJI-NXEZZACHSA-N 0 3 248.286 0.598 20 30 BCEDHN C#CCOCCN1CCN(CC(C)C)CC1 ZINC000851711301 588615306 /nfs/dbraw/zinc/61/53/06/588615306.db2.gz YJBBCJSQLIZCFB-UHFFFAOYSA-N 0 3 224.348 0.910 20 30 BCEDHN C#CCOCCN1CCC(NC(C)=O)CC1 ZINC000851740363 588621149 /nfs/dbraw/zinc/62/11/49/588621149.db2.gz PQGDYKAOUUNMRF-UHFFFAOYSA-N 0 3 224.304 0.237 20 30 BCEDHN C#CCOCCN1CCC([C@@H](C)O)CC1 ZINC000851770164 588625675 /nfs/dbraw/zinc/62/56/75/588625675.db2.gz OWTMRENCLXAHPH-LLVKDONJSA-N 0 3 211.305 0.729 20 30 BCEDHN C#CCOCCN1CCC[C@@H](OCCO)C1 ZINC000851772651 588626127 /nfs/dbraw/zinc/62/61/27/588626127.db2.gz KQBSXDOELOLTDT-GFCCVEGCSA-N 0 3 227.304 0.110 20 30 BCEDHN C#CCOCCN1CC[C@H](c2nccn2C)C1 ZINC000851867336 588636988 /nfs/dbraw/zinc/63/69/88/588636988.db2.gz DSNBJRNEVAAALH-LBPRGKRZSA-N 0 3 233.315 0.859 20 30 BCEDHN C#CCOCCN1CCN(C)[C@@H](C)[C@H]1C ZINC000851889838 588640965 /nfs/dbraw/zinc/64/09/65/588640965.db2.gz PQZPMKMRESDULT-NWDGAFQWSA-N 0 3 210.321 0.661 20 30 BCEDHN C#C[C@H](NCCc1cn[nH]n1)[C@H]1CCCO1 ZINC000851949580 588647136 /nfs/dbraw/zinc/64/71/36/588647136.db2.gz GJTWVAYJHPFEPR-WDEREUQCSA-N 0 3 220.276 0.118 20 30 BCEDHN C#CCOCCN1CCN(C[C@@H](C)O)C[C@H]1C ZINC000851955081 588647475 /nfs/dbraw/zinc/64/74/75/588647475.db2.gz 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227.304 0.692 20 30 BCEDHN C#C[C@](C)(CC)NCCCS(N)(=O)=O ZINC000852102930 588663318 /nfs/dbraw/zinc/66/33/18/588663318.db2.gz TWMJZMDLCFYNFP-SECBINFHSA-N 0 3 218.322 0.057 20 30 BCEDHN C#C[C@](C)(CC)NCCN1C(=O)CN(C)C1=O ZINC000852105491 588664009 /nfs/dbraw/zinc/66/40/09/588664009.db2.gz VYCPAWZIIOZKMR-GFCCVEGCSA-N 0 3 237.303 0.272 20 30 BCEDHN C#CCOCCN1CC[C@](O)(C(F)F)C1 ZINC000852121333 588665125 /nfs/dbraw/zinc/66/51/25/588665125.db2.gz OFMMXVGNKVKGSW-SNVBAGLBSA-N 0 3 219.231 0.338 20 30 BCEDHN C#CCOCCN1CCC(C2(O)CC2)CC1 ZINC000852208501 588672207 /nfs/dbraw/zinc/67/22/07/588672207.db2.gz GCQHIIZJPSBHTA-UHFFFAOYSA-N 0 3 223.316 0.873 20 30 BCEDHN C#C[C@H](C)NC(=O)N[C@H]1CCN(CCC)C1 ZINC000852264086 588675204 /nfs/dbraw/zinc/67/52/04/588675204.db2.gz XJCCGMDAWGMCJT-QWRGUYRKSA-N 0 3 223.320 0.792 20 30 BCEDHN C=CCN(CCN1CCOC1=O)[C@@H](C)COC ZINC000852357839 588680061 /nfs/dbraw/zinc/68/00/61/588680061.db2.gz ITQPCROGZQWKDV-NSHDSACASA-N 0 3 242.319 0.962 20 30 BCEDHN C[C@@H](C#N)N(C[C@@H](O)CN1CCCC1)C1CC1 ZINC000852480955 588684138 /nfs/dbraw/zinc/68/41/38/588684138.db2.gz XWIYUKJVGNRKFF-AAEUAGOBSA-N 0 3 237.347 0.820 20 30 BCEDHN C#CCCN1CC[C@H](N(C)C(=O)N(C)C)C1 ZINC000852652927 588694200 /nfs/dbraw/zinc/69/42/00/588694200.db2.gz HTWPHYHHOSLKAI-NSHDSACASA-N 0 3 223.320 0.697 20 30 BCEDHN C=C[C@H](CO)NC[C@H]1CC2(CC2)C(=O)O1 ZINC000852714422 588697401 /nfs/dbraw/zinc/69/74/01/588697401.db2.gz OOWOCOCFGWNXCP-RKDXNWHRSA-N 0 3 211.261 0.219 20 30 BCEDHN C=C[C@H](CO)NC[C@@H](O)c1ccccn1 ZINC000852714970 588697570 /nfs/dbraw/zinc/69/75/70/588697570.db2.gz RRVXOSUOGFROFC-MWLCHTKSSA-N 0 3 208.261 0.252 20 30 BCEDHN C#CCCN(CCOC)C[C@@H]1COCCO1 ZINC000852748866 588699736 /nfs/dbraw/zinc/69/97/36/588699736.db2.gz JEDDPCCHNYRWOP-GFCCVEGCSA-N 0 3 227.304 0.374 20 30 BCEDHN C=CC[C@@H](C)NC(=O)C1=NO[C@@H](CN)C1 ZINC000852843276 588707688 /nfs/dbraw/zinc/70/76/88/588707688.db2.gz UVCOXHBQCRWFJD-HTQZYQBOSA-N 0 3 211.265 0.171 20 30 BCEDHN C=CCOCCCNC(=O)[C@]1(F)CCNC1 ZINC000852855472 588708573 /nfs/dbraw/zinc/70/85/73/588708573.db2.gz ZSMNYGYMNUGQBT-NSHDSACASA-N 0 3 230.283 0.397 20 30 BCEDHN CCC(F)(F)C(=O)[N-][C@@H]1C[NH2+]C[C@@H]1C#N ZINC000852874559 588709939 /nfs/dbraw/zinc/70/99/39/588709939.db2.gz AVJCPQIIIWDNGZ-NKWVEPMBSA-N 0 3 217.219 0.259 20 30 BCEDHN C=C(CN(C)C)C(=O)N1CCc2[nH]cnc2C1 ZINC000861761293 589177033 /nfs/dbraw/zinc/17/70/33/589177033.db2.gz BIMPWNOSGXQROV-UHFFFAOYSA-N 0 3 234.303 0.412 20 30 BCEDHN C=C(CN(C)C)C(=O)N1CCc2nc[nH]c2C1 ZINC000861761293 589177034 /nfs/dbraw/zinc/17/70/34/589177034.db2.gz BIMPWNOSGXQROV-UHFFFAOYSA-N 0 3 234.303 0.412 20 30 BCEDHN CCCCCCCNC(=O)C(=O)N(C)CCN ZINC000861785431 589178443 /nfs/dbraw/zinc/17/84/43/589178443.db2.gz HJLRPALAIDMZQB-UHFFFAOYSA-N 0 3 243.351 0.490 20 30 BCEDHN C#CCN(C)CCCNC(=O)Cn1nccc1C ZINC000861838203 589179989 /nfs/dbraw/zinc/17/99/89/589179989.db2.gz UVVGOVLJKJBBGT-UHFFFAOYSA-N 0 3 248.330 0.263 20 30 BCEDHN C=C[C@H](O)C(=O)N(CC)C1CCN(C)CC1 ZINC000861890795 589182463 /nfs/dbraw/zinc/18/24/63/589182463.db2.gz MTODCXSRKJUFLR-NSHDSACASA-N 0 3 226.320 0.476 20 30 BCEDHN CC#CC(=O)N(CC)C1CCN(C)CC1 ZINC000861892311 589182769 /nfs/dbraw/zinc/18/27/69/589182769.db2.gz FRXLCLSLJDZSKO-UHFFFAOYSA-N 0 3 208.305 0.952 20 30 BCEDHN CCCCCCCN1C[C@@H](O)[C@@H](O)C1 ZINC000118820819 589196280 /nfs/dbraw/zinc/19/62/80/589196280.db2.gz XZMLNXWJIHOCHE-PHIMTYICSA-N 0 3 201.310 0.994 20 30 BCEDHN C=C(CN(C)C)C(=O)NCc1cnn(CC)n1 ZINC000862382152 589206525 /nfs/dbraw/zinc/20/65/25/589206525.db2.gz QOXSXCVJCQDPSV-UHFFFAOYSA-N 0 3 237.307 0.032 20 30 BCEDHN C#CC[C@H]1CCN(C(=O)C(C)S(C)(=O)=O)C1 ZINC000862561023 589222327 /nfs/dbraw/zinc/22/23/27/589222327.db2.gz CBMSIPQGVFEIOK-UWVGGRQHSA-N 0 3 243.328 0.291 20 30 BCEDHN COC[C@@H]1CCCN1NC(=O)C(C)C#N ZINC000862599237 589227744 /nfs/dbraw/zinc/22/77/44/589227744.db2.gz DTDKTRNQIPESIL-BDAKNGLRSA-N 0 3 211.265 0.288 20 30 BCEDHN C=C(CN(C)C)C(=O)N[C@@H]1C[C@]1(C)OCC ZINC000862863654 589244916 /nfs/dbraw/zinc/24/49/16/589244916.db2.gz 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0.438 20 30 BCEDHN C#CCN(CC#C)C(=O)CN(C)C1CCC1 ZINC000863900517 589324564 /nfs/dbraw/zinc/32/45/64/589324564.db2.gz XANSZYDQBVUMKK-UHFFFAOYSA-N 0 3 218.300 0.566 20 30 BCEDHN CN1CC[C@@H](CNC(=O)c2coc(C#N)c2)C1 ZINC000864959954 589402575 /nfs/dbraw/zinc/40/25/75/589402575.db2.gz CRLLZDXPUHHATQ-VIFPVBQESA-N 0 3 233.271 0.833 20 30 BCEDHN C#CCNC(=S)N1CCN(C)C(C)(C)CC1 ZINC000865258056 589417012 /nfs/dbraw/zinc/41/70/12/589417012.db2.gz QYLBGCJTJCBLEG-UHFFFAOYSA-N 0 3 239.388 0.910 20 30 BCEDHN C#C[C@@H](C)NC(=O)c1cnn(CCN(C)C)c1 ZINC000867501898 589523462 /nfs/dbraw/zinc/52/34/62/589523462.db2.gz NENXQCYDPOUKCW-SNVBAGLBSA-N 0 3 234.303 0.196 20 30 BCEDHN N#Cc1ccc2c(c1)C[C@H](NC(=O)C1(N)CC1)C2 ZINC000868038542 589545550 /nfs/dbraw/zinc/54/55/50/589545550.db2.gz VSFMUXIXUJPGQR-GFCCVEGCSA-N 0 3 241.294 0.633 20 30 BCEDHN C=CCNC(=O)C(C#N)C(=O)[C@@H]1CCCCO1 ZINC000121981539 589545699 /nfs/dbraw/zinc/54/56/99/589545699.db2.gz LCFZZWMUJCWYFG-ZJUUUORDSA-N 0 3 236.271 0.567 20 30 BCEDHN 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/nfs/dbraw/zinc/90/19/72/584901972.db2.gz IPCFFLUMNRLKAC-SNVBAGLBSA-N 0 3 236.319 0.794 20 30 BCEDHN C#CCNC(=S)N[C@H]1CN(C2CC2)C[C@@H]1C ZINC000758240787 584905249 /nfs/dbraw/zinc/90/52/49/584905249.db2.gz GPXZADGGXJTZNY-ONGXEEELSA-N 0 3 237.372 0.566 20 30 BCEDHN C=C(CN(C)C)C(=O)N(CC)CCC(=O)NC ZINC000888269656 584913011 /nfs/dbraw/zinc/91/30/11/584913011.db2.gz LDOWUFWCDZPLNX-UHFFFAOYSA-N 0 3 241.335 0.089 20 30 BCEDHN C=CCNC(=S)NC[C@H]1CCCN(C)C1 ZINC000730954629 584920565 /nfs/dbraw/zinc/92/05/65/584920565.db2.gz FXVWWNBAHJDIFD-SNVBAGLBSA-N 0 3 227.377 0.978 20 30 BCEDHN CNC(=O)C(C#N)C(=O)C1CCSCC1 ZINC000733052481 584942539 /nfs/dbraw/zinc/94/25/39/584942539.db2.gz KPBDLNBJJPAKFM-QMMMGPOBSA-N 0 3 226.301 0.584 20 30 BCEDHN C#CCCCN1CCCN(C(N)=O)CC1 ZINC000766896392 584944500 /nfs/dbraw/zinc/94/45/00/584944500.db2.gz SFOMSBSJYRRLKO-UHFFFAOYSA-N 0 3 209.293 0.486 20 30 BCEDHN CCc1nn(C)c(Cl)c1C=NNC(=N)N ZINC000734744554 584967600 /nfs/dbraw/zinc/96/76/00/584967600.db2.gz SUCLVVSRWWTQLI-UHFFFAOYSA-N 0 3 228.687 0.453 20 30 BCEDHN Cc1[nH]cnc1C=NNC1=N[C@H]2CCCC[C@@H]2N1 ZINC000755813698 584985418 /nfs/dbraw/zinc/98/54/18/584985418.db2.gz GFGLPKYDGRKDQZ-UWVGGRQHSA-N 0 3 246.318 0.912 20 30 BCEDHN Cc1nc[nH]c1C=NNC1=N[C@H]2CCCC[C@@H]2N1 ZINC000755813698 584985419 /nfs/dbraw/zinc/98/54/19/584985419.db2.gz GFGLPKYDGRKDQZ-UWVGGRQHSA-N 0 3 246.318 0.912 20 30 BCEDHN C#CCOCCC(=O)N[C@@H](CN(C)C)C(C)C ZINC000755904195 584999375 /nfs/dbraw/zinc/99/93/75/584999375.db2.gz NKETZHAUYCBGKT-LBPRGKRZSA-N 0 3 240.347 0.729 20 30 BCEDHN C=C[C@H](O)C(=O)N1CCC12CCN(C)CC2 ZINC000889221770 584999987 /nfs/dbraw/zinc/99/99/87/584999987.db2.gz RDZZLLUCNOLIMG-JTQLQIEISA-N 0 3 224.304 0.230 20 30 BCEDHN CN(Cc1ccccc1)C[C@H](O)CNCCC#N ZINC000819270168 585000892 /nfs/dbraw/zinc/00/08/92/585000892.db2.gz UXWDSZHCYPITQK-CQSZACIVSA-N 0 3 247.342 0.983 20 30 BCEDHN C[C@@]1(O)CCN(C[C@@H](O)CC2(C#N)CCC2)C1 ZINC000886033048 585036511 /nfs/dbraw/zinc/03/65/11/585036511.db2.gz RAEHFEFHNOBTIP-NWDGAFQWSA-N 0 3 238.331 0.888 20 30 BCEDHN C#CCN(C)CCCNC(=O)N1CC(C)(C)C1 ZINC000838623479 585063825 /nfs/dbraw/zinc/06/38/25/585063825.db2.gz DMSLUQNUILHXJX-UHFFFAOYSA-N 0 3 237.347 0.993 20 30 BCEDHN C#C[C@@H](NCCc1cn[nH]c1)[C@H]1CCCO1 ZINC000838935930 585081768 /nfs/dbraw/zinc/08/17/68/585081768.db2.gz IAUPJJVAQDLOPA-VXGBXAGGSA-N 0 3 219.288 0.723 20 30 BCEDHN C#CCC[C@@H](C)OC(=O)C1CCN(C)C1=O ZINC000839041761 585090045 /nfs/dbraw/zinc/09/00/45/585090045.db2.gz GYGZRMRABJFTOR-ZJUUUORDSA-N 0 3 223.272 0.810 20 30 BCEDHN C#CCSCCNC(=O)CN(C)CCC ZINC000740147904 585096286 /nfs/dbraw/zinc/09/62/86/585096286.db2.gz GDNKTOJNISZEMA-UHFFFAOYSA-N 0 3 228.361 0.811 20 30 BCEDHN CNC(=O)C(C#N)C(=O)[C@@H](C)SC ZINC000103330528 585098220 /nfs/dbraw/zinc/09/82/20/585098220.db2.gz KFEXIUWXQJTWBS-PHDIDXHHSA-N 0 3 200.263 0.193 20 30 BCEDHN C#CCN1CCC[C@H](NCc2ccc(C)nn2)C1 ZINC000886209317 585112889 /nfs/dbraw/zinc/11/28/89/585112889.db2.gz KIEXOVDNCPDBSN-AWEZNQCLSA-N 0 3 244.342 0.972 20 30 BCEDHN C[C@H]1CC(=NN2CCN(C)CC2)CCN1C ZINC000741450785 585113969 /nfs/dbraw/zinc/11/39/69/585113969.db2.gz AVWKNSHQSDMQSG-NSHDSACASA-N 0 3 224.352 0.704 20 30 BCEDHN C#CCCNC(=O)Nc1ccn(CCN(C)C)n1 ZINC000743203450 585133987 /nfs/dbraw/zinc/13/39/87/585133987.db2.gz FGBWKTTXPCAXOA-UHFFFAOYSA-N 0 3 249.318 0.590 20 30 BCEDHN CC(C#N)C(=O)NCCN1C(=S)N=NC1C ZINC000743499961 585137504 /nfs/dbraw/zinc/13/75/04/585137504.db2.gz RGDORGJPSWWAOR-ZCFIWIBFSA-N 0 3 239.304 0.151 20 30 BCEDHN CC(C#N)C(=O)NC[C@](C)(O)c1ccco1 ZINC000743651820 585138333 /nfs/dbraw/zinc/13/83/33/585138333.db2.gz UEJAKEZFNAUATR-KCJUWKMLSA-N 0 3 222.244 0.763 20 30 BCEDHN CNC(=O)C(C#N)C(=O)[C@H](C)c1ccco1 ZINC000744034631 585142317 /nfs/dbraw/zinc/14/23/17/585142317.db2.gz DJEUTYCLWLYNBZ-SFYZADRCSA-N 0 3 220.228 0.838 20 30 BCEDHN C=CCNC(=S)NCCN1CC[C@@H](C)C1 ZINC000745180464 585157473 /nfs/dbraw/zinc/15/74/73/585157473.db2.gz CHSDIBJQOZMMMQ-SNVBAGLBSA-N 0 3 227.377 0.978 20 30 BCEDHN C=CCNC(=S)NCCN1CC[C@H](C)C1 ZINC000745180463 585157717 /nfs/dbraw/zinc/15/77/17/585157717.db2.gz CHSDIBJQOZMMMQ-JTQLQIEISA-N 0 3 227.377 0.978 20 30 BCEDHN N=C(N)NN=C1CCOc2cc3c(cc21)OCO3 ZINC000745584379 585159846 /nfs/dbraw/zinc/15/98/46/585159846.db2.gz NZRGZUKKBVALNH-UHFFFAOYSA-N 0 3 248.242 0.385 20 30 BCEDHN C#CCCCNC(=O)N[C@H]1CCN(C2CC2)C1 ZINC000745821825 585161036 /nfs/dbraw/zinc/16/10/36/585161036.db2.gz APHGNIGPMVWOBR-NSHDSACASA-N 0 3 235.331 0.936 20 30 BCEDHN C#CCCNC(=O)CN1[C@H](C)CC[C@@H]1C ZINC000746261369 585166717 /nfs/dbraw/zinc/16/67/17/585166717.db2.gz SYMDWTMPIYHRKN-PHIMTYICSA-N 0 3 208.305 0.999 20 30 BCEDHN C#CCCN1CCN([C@H](C)c2n[nH]c(C)n2)CC1 ZINC000839529790 585168416 /nfs/dbraw/zinc/16/84/16/585168416.db2.gz ZMUDDCCZBNMJIZ-LLVKDONJSA-N 0 3 247.346 0.815 20 30 BCEDHN CC(C#N)C(=O)NC1CCC(C)(O)CC1 ZINC000749461560 585202694 /nfs/dbraw/zinc/20/26/94/585202694.db2.gz PJXCVPDZGGTBCY-SILCLGDVSA-N 0 3 210.277 0.956 20 30 BCEDHN C=CCCN1CCN(CCCCO)CC1 ZINC000750055504 585210000 /nfs/dbraw/zinc/21/00/00/585210000.db2.gz XMFVFPLFDQDMEA-UHFFFAOYSA-N 0 3 212.337 0.953 20 30 BCEDHN CCOC(=O)C1CCC(N=NC(=N)N)CC1 ZINC000750912948 585221921 /nfs/dbraw/zinc/22/19/21/585221921.db2.gz SVPYNPVKKXVBSM-UHFFFAOYSA-N 0 3 226.280 0.579 20 30 BCEDHN C[C@@H]1[C@@H](C)CCN1CC(=O)NCCC#N ZINC000752092187 585242353 /nfs/dbraw/zinc/24/23/53/585242353.db2.gz LVWWALSUZSJWEH-VHSXEESVSA-N 0 3 209.293 0.747 20 30 BCEDHN C[C@@H]1CN(C)CC1N=Nc1ncnc2[nH]cnc21 ZINC000752164443 585243256 /nfs/dbraw/zinc/24/32/56/585243256.db2.gz LSCRJXYXFQMRQN-SSDOTTSWSA-N 0 3 245.290 0.702 20 30 BCEDHN CC[C@@H](C)OCC(=O)C(C#N)C(=O)NC ZINC000752476004 585246631 /nfs/dbraw/zinc/24/66/31/585246631.db2.gz IXAJCTNGJNVRSS-SFYZADRCSA-N 0 3 212.249 0.256 20 30 BCEDHN CC(=O)OC1CCN(C(=O)C(C)C#N)CC1 ZINC000753718934 585267015 /nfs/dbraw/zinc/26/70/15/585267015.db2.gz VEMYYLRIWHFCSG-QMMMGPOBSA-N 0 3 224.260 0.700 20 30 BCEDHN Cn1nncc1C=NNC1=N[C@@H]2CCCC[C@H]2N1 ZINC000753935033 585272614 /nfs/dbraw/zinc/27/26/14/585272614.db2.gz MDYCGLUMYLDRKM-NXEZZACHSA-N 0 3 247.306 0.009 20 30 BCEDHN C#CC(=O)NC1CCN(CCOC(C)C)CC1 ZINC000754061572 585276845 /nfs/dbraw/zinc/27/68/45/585276845.db2.gz XBUZSMCQRBURMV-UHFFFAOYSA-N 0 3 238.331 0.625 20 30 BCEDHN C#CCCCN1CCC[C@@H](S(N)(=O)=O)C1 ZINC000754110274 585278596 /nfs/dbraw/zinc/27/85/96/585278596.db2.gz YUZVIMDXYJIXEB-SNVBAGLBSA-N 0 3 230.333 0.153 20 30 BCEDHN C#CCOCCC(=O)N[C@@H]1CCN(C2CC2)C1 ZINC000755656759 585303561 /nfs/dbraw/zinc/30/35/61/585303561.db2.gz KNMJMKCIHHQXAR-LLVKDONJSA-N 0 3 236.315 0.379 20 30 BCEDHN C#CCOCCC(=O)NCCN1CCC[C@H]1C ZINC000756810940 585323659 /nfs/dbraw/zinc/32/36/59/585323659.db2.gz YDHUAIWBDJBYLS-GFCCVEGCSA-N 0 3 238.331 0.627 20 30 BCEDHN C#CCNC(=S)NCCCN(C)CCOC ZINC000758189002 585351365 /nfs/dbraw/zinc/35/13/65/585351365.db2.gz JFBXZUCUGCOADQ-UHFFFAOYSA-N 0 3 243.376 0.052 20 30 BCEDHN C#CCNC(=S)N[C@H]1CCCN(C)C1 ZINC000758209472 585351896 /nfs/dbraw/zinc/35/18/96/585351896.db2.gz LFXXZYVGOHZJCP-VIFPVBQESA-N 0 3 211.334 0.178 20 30 BCEDHN C#CCNC(=S)N(C)[C@@H]1CCN(C2CC2)C1 ZINC000758230761 585352599 /nfs/dbraw/zinc/35/25/99/585352599.db2.gz QSYXZCWBBQHTLH-LLVKDONJSA-N 0 3 237.372 0.663 20 30 BCEDHN C#CCNC(=S)N[C@H]1CCN(C)[C@@H](C)C1 ZINC000758248215 585353012 /nfs/dbraw/zinc/35/30/12/585353012.db2.gz UOSRUYWQPXQIGD-UWVGGRQHSA-N 0 3 225.361 0.566 20 30 BCEDHN C#CCNC(=O)CN[C@@H]1Cc2cccc(O)c2C1 ZINC000759722478 585379268 /nfs/dbraw/zinc/37/92/68/585379268.db2.gz MFSDOBFGJFSTHB-LLVKDONJSA-N 0 3 244.294 0.198 20 30 BCEDHN C#CCCN1CCN(C2CCOCC2)CC1 ZINC000760841943 585399291 /nfs/dbraw/zinc/39/92/91/585399291.db2.gz DEFYPCIFTRHVSW-UHFFFAOYSA-N 0 3 222.332 0.806 20 30 BCEDHN CCO[C@H](CC(=O)C(C#N)C(=O)NC)C(C)C ZINC000761054961 585404600 /nfs/dbraw/zinc/40/46/00/585404600.db2.gz XFGQBQHUVVJZIN-GXSJLCMTSA-N 0 3 240.303 0.892 20 30 BCEDHN C#CCCN1CCC2(CC1)NC(=O)N(C)C2=O ZINC000761106119 585409983 /nfs/dbraw/zinc/40/99/83/585409983.db2.gz SXGWSUOISXGZAB-UHFFFAOYSA-N 0 3 235.287 0.026 20 30 BCEDHN C=CCN1CC(=O)N(CCN(C)C2CC2)C1=O ZINC000761148221 585411311 /nfs/dbraw/zinc/41/13/11/585411311.db2.gz AQHTYVWLQHXEQV-UHFFFAOYSA-N 0 3 237.303 0.531 20 30 BCEDHN C=CCNC(=O)C(C#N)C(=O)[C@H]1CCSC1 ZINC000762067481 585425632 /nfs/dbraw/zinc/42/56/32/585425632.db2.gz HRVCPMSOUZDABI-DTWKUNHWSA-N 0 3 238.312 0.751 20 30 BCEDHN C#CCN1CCN(C(=O)C2(N(C)C)CCC2)CC1 ZINC000763015870 585441339 /nfs/dbraw/zinc/44/13/39/585441339.db2.gz JYOMVXIRTRLXSC-UHFFFAOYSA-N 0 3 249.358 0.248 20 30 BCEDHN C[C@H](N[C@@H](CO)C1CC1)C(=O)N(C)CCC#N ZINC000763066218 585442769 /nfs/dbraw/zinc/44/27/69/585442769.db2.gz IHKCEZNGXRKULQ-ONGXEEELSA-N 0 3 239.319 0.107 20 30 BCEDHN C=C(CN(C)C)C(=O)NCCCn1ccnc1 ZINC000763898531 585456531 /nfs/dbraw/zinc/45/65/31/585456531.db2.gz BPAHQIZLBQBBID-UHFFFAOYSA-N 0 3 236.319 0.507 20 30 BCEDHN C=C(CN(C)C)C(=O)Nc1ccc(C(N)=O)cc1 ZINC000763899241 585456561 /nfs/dbraw/zinc/45/65/61/585456561.db2.gz PRABJUPGZXDGAP-UHFFFAOYSA-N 0 3 247.298 0.842 20 30 BCEDHN C=C(CN(C)C)C(=O)NCCCC(=O)OC ZINC000763973818 585457957 /nfs/dbraw/zinc/45/79/57/585457957.db2.gz SLUDSUPKRUNJOS-UHFFFAOYSA-N 0 3 228.292 0.174 20 30 BCEDHN C=C(CN(C)C)C(=O)Nc1cccc(C(N)=O)c1 ZINC000763988468 585458243 /nfs/dbraw/zinc/45/82/43/585458243.db2.gz PFRAQATVPFLXHA-UHFFFAOYSA-N 0 3 247.298 0.842 20 30 BCEDHN C=C(CN(C)C)C(=O)NC(C)(C)C(=O)OC ZINC000764226987 585461834 /nfs/dbraw/zinc/46/18/34/585461834.db2.gz BZLAUECDWODLEC-UHFFFAOYSA-N 0 3 228.292 0.172 20 30 BCEDHN C=C(CN(C)C)C(=O)NCCC(=O)NC(C)C ZINC000764310369 585463552 /nfs/dbraw/zinc/46/35/52/585463552.db2.gz KNIOMMYLRGQQHW-UHFFFAOYSA-N 0 3 241.335 0.135 20 30 BCEDHN C=C(CN(C)C)C(=O)NCCOCC ZINC000764348094 585464002 /nfs/dbraw/zinc/46/40/02/585464002.db2.gz SCYIIWPUYJRCBH-UHFFFAOYSA-N 0 3 200.282 0.257 20 30 BCEDHN CC#CC(=O)N1CC[C@@H](N2CCCC2)C1 ZINC000764470440 585465871 /nfs/dbraw/zinc/46/58/71/585465871.db2.gz IRTDARADCKAIBV-LLVKDONJSA-N 0 3 206.289 0.706 20 30 BCEDHN C=C(CN(C)C)C(=O)N(C)Cc1cnccn1 ZINC000764540198 585467667 /nfs/dbraw/zinc/46/76/67/585467667.db2.gz MEZMYLDMSNNDMO-UHFFFAOYSA-N 0 3 234.303 0.553 20 30 BCEDHN C=C(CN(C)C)C(=O)NCc1cccc(CO)c1 ZINC000764611812 585468867 /nfs/dbraw/zinc/46/88/67/585468867.db2.gz WNSSHXZMTLXARU-UHFFFAOYSA-N 0 3 248.326 0.913 20 30 BCEDHN C=C(CN(C)C)C(=O)N[C@@H](C)[C@@H](CO)SC ZINC000764631317 585469393 /nfs/dbraw/zinc/46/93/93/585469393.db2.gz JROUKPXKFCQVQE-VHSXEESVSA-N 0 3 246.376 0.333 20 30 BCEDHN C=C(CN(C)C)C(=O)N[C@H](CO)CC(C)C ZINC000764628050 585469457 /nfs/dbraw/zinc/46/94/57/585469457.db2.gz USSXMRNFSXXWQK-NSHDSACASA-N 0 3 228.336 0.627 20 30 BCEDHN CC(=O)O[C@@H]1CCCN(C(=O)C(C)C#N)C1 ZINC000765065249 585480682 /nfs/dbraw/zinc/48/06/82/585480682.db2.gz ISGFDJSUCYYOMG-PSASIEDQSA-N 0 3 224.260 0.700 20 30 BCEDHN C#CCCCN1CCN(C(C)=O)C[C@H]1C ZINC000766905922 585511322 /nfs/dbraw/zinc/51/13/22/585511322.db2.gz NAYJXJOGEMBLIG-LLVKDONJSA-N 0 3 208.305 0.952 20 30 BCEDHN C#CCCCN1CCC[C@H]1CS(=O)(=O)NC ZINC000766915277 585511462 /nfs/dbraw/zinc/51/14/62/585511462.db2.gz BRTVHRCAZUALTE-NSHDSACASA-N 0 3 244.360 0.413 20 30 BCEDHN C#CCCCN1CCOC[C@@H]1C[C@H](C)O ZINC000767032504 585512808 /nfs/dbraw/zinc/51/28/08/585512808.db2.gz XYBRVGMODHICIH-RYUDHWBXSA-N 0 3 211.305 0.872 20 30 BCEDHN COC(=O)c1ccc(C(C)=NNC(=N)N)cc1 ZINC000767743408 585525272 /nfs/dbraw/zinc/52/52/72/585525272.db2.gz JKIAZLZBNZCMNM-UHFFFAOYSA-N 0 3 234.259 0.680 20 30 BCEDHN C#CCC(C)(C)C(=O)NC[C@@]1(O)CCN(C)C1 ZINC000768444854 585538858 /nfs/dbraw/zinc/53/88/58/585538858.db2.gz ALSPNMIHICQFHE-ZDUSSCGKSA-N 0 3 238.331 0.219 20 30 BCEDHN C#C[C@@H](C)N(C)Cc1ccn(C)c(=O)c1 ZINC000769962619 585567842 /nfs/dbraw/zinc/56/78/42/585567842.db2.gz GLMXGPBFOWKUGY-SNVBAGLBSA-N 0 3 204.273 0.839 20 30 BCEDHN N=C(N)NN=Cc1cccc2nccn21 ZINC000771098635 585590412 /nfs/dbraw/zinc/59/04/12/585590412.db2.gz SFAQBMKELSGCFT-UHFFFAOYSA-N 0 3 202.221 0.151 20 30 BCEDHN C#Cc1ccc(C(=O)N[C@@H](C)CN(C)C)nc1 ZINC000805427641 585592221 /nfs/dbraw/zinc/59/22/21/585592221.db2.gz IKFJVVKKNMHWGG-JTQLQIEISA-N 0 3 231.299 0.743 20 30 BCEDHN N#Cc1ccc(C=NNC(=N)N)c(F)c1 ZINC000772841576 585625151 /nfs/dbraw/zinc/62/51/51/585625151.db2.gz RQDYHKQYVDPTON-UHFFFAOYSA-N 0 3 205.196 0.514 20 30 BCEDHN C#C[C@@H](C)NC(=O)[C@H]1CCCN1CCC ZINC000772972359 585628567 /nfs/dbraw/zinc/62/85/67/585628567.db2.gz GKQMMOBSRBGAQI-GHMZBOCLSA-N 0 3 208.305 0.999 20 30 BCEDHN C[C@@H](O)c1ncc(C=NNC(=N)N)s1 ZINC000773035635 585629869 /nfs/dbraw/zinc/62/98/69/585629869.db2.gz URQOPDINGCQVKA-SCSAIBSYSA-N 0 3 213.266 0.013 20 30 BCEDHN C#C[C@H](C)NC(=O)N[C@H]1CCN(C)[C@H](C)C1 ZINC000773596314 585641411 /nfs/dbraw/zinc/64/14/11/585641411.db2.gz AYEDJZBCSVQBND-AXFHLTTASA-N 0 3 223.320 0.790 20 30 BCEDHN CON=CC(=O)N1CC[C@H](N2CCCC2)C1 ZINC000773905222 585646283 /nfs/dbraw/zinc/64/62/83/585646283.db2.gz BQVFJRZGXLLTOC-JTQLQIEISA-N 0 3 225.292 0.315 20 30 BCEDHN CCN(CCNC(=O)C=NOC)C1CC1 ZINC000773927339 585646401 /nfs/dbraw/zinc/64/64/01/585646401.db2.gz APOMCKMXJWQGJM-UHFFFAOYSA-N 0 3 213.281 0.219 20 30 BCEDHN CON=CC(=O)NC[C@H](C)N(C)C1CC1 ZINC000773921636 585646548 /nfs/dbraw/zinc/64/65/48/585646548.db2.gz JBWBFXXNLARXLR-QMMMGPOBSA-N 0 3 213.281 0.218 20 30 BCEDHN C#CCCN1C[C@H](OCCOC)C[C@H](CO)C1 ZINC000773965815 585647474 /nfs/dbraw/zinc/64/74/74/585647474.db2.gz UTNSYYHNHUUKRF-QWHCGFSZSA-N 0 3 241.331 0.356 20 30 BCEDHN CON=CC(=O)N[C@H]1C[C@@H](C)N(C2CC2)C1 ZINC000774039089 585648822 /nfs/dbraw/zinc/64/88/22/585648822.db2.gz FRUFOOOOJUZVQG-BDAKNGLRSA-N 0 3 225.292 0.360 20 30 BCEDHN CC(C)[C@H](C#N)OC(=O)C1CCN(C)C1=O ZINC000774034780 585648875 /nfs/dbraw/zinc/64/88/75/585648875.db2.gz BEUJKKPJRBPMBC-IUCAKERBSA-N 0 3 224.260 0.556 20 30 BCEDHN C[C@@H](CC#N)OC(=O)C1CCN(C)C1=O ZINC000774086635 585649857 /nfs/dbraw/zinc/64/98/57/585649857.db2.gz JXNOTLLEOGLNTI-YUMQZZPRSA-N 0 3 210.233 0.310 20 30 BCEDHN C#CCNC(=O)CCN[C@@H](C)c1ccnn1C ZINC000774158492 585652272 /nfs/dbraw/zinc/65/22/72/585652272.db2.gz NFMAIRJXIOKUIN-JTQLQIEISA-N 0 3 234.303 0.210 20 30 BCEDHN 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C=C[C@H](CO)NC[C@@H]1CC2(CC2)C(=O)O1 ZINC000852714421 588697683 /nfs/dbraw/zinc/69/76/83/588697683.db2.gz OOWOCOCFGWNXCP-BDAKNGLRSA-N 0 3 211.261 0.219 20 30 BCEDHN C#CCNC(=O)[C@@H](C)N1CC2CC1(C)C2 ZINC000852786219 588701804 /nfs/dbraw/zinc/70/18/04/588701804.db2.gz UTEGBGBRZIQRCS-GRZMOONWSA-N 0 3 206.289 0.609 20 30 BCEDHN CCC(F)(F)C(=O)[N-][C@H]1C[NH2+]C[C@@H]1C#N ZINC000852874557 588709954 /nfs/dbraw/zinc/70/99/54/588709954.db2.gz AVJCPQIIIWDNGZ-BQBZGAKWSA-N 0 3 217.219 0.259 20 30 BCEDHN C=CCN(C(=O)C1=NO[C@@H](CN)C1)C1CC1 ZINC000852889144 588711409 /nfs/dbraw/zinc/71/14/09/588711409.db2.gz OXLKZROHVZLMCB-SECBINFHSA-N 0 3 223.276 0.267 20 30 BCEDHN C=CCN(C(=O)C1=NO[C@H](CN)C1)C1CC1 ZINC000852889145 588711452 /nfs/dbraw/zinc/71/14/52/588711452.db2.gz OXLKZROHVZLMCB-VIFPVBQESA-N 0 3 223.276 0.267 20 30 BCEDHN C=CCCCCCNC(=O)C1=NO[C@H](CN)C1 ZINC000852896756 588712059 /nfs/dbraw/zinc/71/20/59/588712059.db2.gz GYYOETFQEWZFFQ-JTQLQIEISA-N 0 3 239.319 0.953 20 30 BCEDHN 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30 BCEDHN C#C[C@@H]1CCCN(C(=O)N[C@@H](C)CN(C)C)C1 ZINC000847372506 588311662 /nfs/dbraw/zinc/31/16/62/588311662.db2.gz OPKKWLXYWMNFEJ-NWDGAFQWSA-N 0 3 237.347 0.991 20 30 BCEDHN C#C[C@H]1CCCN(C(=O)N[C@@H](C)CN(C)C)C1 ZINC000847372507 588311728 /nfs/dbraw/zinc/31/17/28/588311728.db2.gz OPKKWLXYWMNFEJ-RYUDHWBXSA-N 0 3 237.347 0.991 20 30 BCEDHN C=C(CN(C)C)C(=O)Nc1nc(C)c[nH]1 ZINC000847571683 588317083 /nfs/dbraw/zinc/31/70/83/588317083.db2.gz FELWMSVKMOIXPF-UHFFFAOYSA-N 0 3 208.265 0.774 20 30 BCEDHN C#C[C@@H]1CCCN(C(=O)C(=C)CN(C)C)C1 ZINC000848280443 588370058 /nfs/dbraw/zinc/37/00/58/588370058.db2.gz YZMDENXGDJASNT-GFCCVEGCSA-N 0 3 220.316 0.976 20 30 BCEDHN C#CC(=O)N[C@@H]1CCCN2CCCC[C@H]12 ZINC000848350912 588372933 /nfs/dbraw/zinc/37/29/33/588372933.db2.gz VOFOGAFEBNHLQZ-GHMZBOCLSA-N 0 3 206.289 0.753 20 30 BCEDHN C=C(Cl)CNC(=O)N[C@@H](CN)C(F)(F)F ZINC000848595241 588401292 /nfs/dbraw/zinc/40/12/92/588401292.db2.gz JUUDDYZFPZZWGY-YFKPBYRVSA-N 0 3 245.632 0.928 20 30 BCEDHN C=C[C@@](C)(O)c1cn(CCN(C)C)nn1 ZINC000849136106 588453928 /nfs/dbraw/zinc/45/39/28/588453928.db2.gz AWKLVYTVAIWNOL-SNVBAGLBSA-N 0 3 210.281 0.233 20 30 BCEDHN CNC(NCc1nnc(-c2ccncc2)[n-]1)=[NH+]C ZINC000849214736 588461975 /nfs/dbraw/zinc/46/19/75/588461975.db2.gz KGXUXSXXBRWFQJ-UHFFFAOYSA-N 0 3 245.290 0.162 20 30 BCEDHN C=CCS(=O)(=O)CCN[C@H]1CO[C@H](CC)C1 ZINC000850244552 588531452 /nfs/dbraw/zinc/53/14/52/588531452.db2.gz WFWKYFJXRPEPSN-GHMZBOCLSA-N 0 3 247.360 0.744 20 30 BCEDHN C[C@H](CC#N)C(=O)C(C#N)C(=O)NC1CC1 ZINC000850758349 588565399 /nfs/dbraw/zinc/56/53/99/588565399.db2.gz DBKGRUZXVARTBC-VXNVDRBHSA-N 0 3 219.244 0.524 20 30 BCEDHN CNC(=O)C(C#N)C(=O)[C@@H](C)Cc1ccco1 ZINC000850764506 588565877 /nfs/dbraw/zinc/56/58/77/588565877.db2.gz RDRSKLYHBXPZST-WCBMZHEXSA-N 0 3 234.255 0.913 20 30 BCEDHN C#CCOCCN1CCN(C(C)C)CC1 ZINC000851719908 588616770 /nfs/dbraw/zinc/61/67/70/588616770.db2.gz VPPQKQJJRSHHQW-UHFFFAOYSA-N 0 3 210.321 0.662 20 30 BCEDHN C#CCOCCN1CCC(CC(N)=O)CC1 ZINC000851727974 588618336 /nfs/dbraw/zinc/61/83/36/588618336.db2.gz CJMYDUPJDHCLEQ-UHFFFAOYSA-N 0 3 224.304 0.224 20 30 BCEDHN C#CCOCCNC1(C(N)=O)CCCC1 ZINC000851847245 588634616 /nfs/dbraw/zinc/63/46/16/588634616.db2.gz RNJQNZQNCFWBLE-UHFFFAOYSA-N 0 3 210.277 0.024 20 30 BCEDHN C#CCOCCN1C[C@@H](C)N(C)C[C@H]1C ZINC000851887669 588640437 /nfs/dbraw/zinc/64/04/37/588640437.db2.gz SVSLONPFSQRRDM-VXGBXAGGSA-N 0 3 210.321 0.661 20 30 BCEDHN C#C[C@@H](NCCc1cn[nH]n1)[C@@H]1CCCO1 ZINC000851949576 588647139 /nfs/dbraw/zinc/64/71/39/588647139.db2.gz GJTWVAYJHPFEPR-MNOVXSKESA-N 0 3 220.276 0.118 20 30 BCEDHN C#CCOCCN1CC[C@H](OCCOC)C1 ZINC000851965653 588648460 /nfs/dbraw/zinc/64/84/60/588648460.db2.gz SUJFFFSZCOGZDG-LBPRGKRZSA-N 0 3 227.304 0.374 20 30 BCEDHN C#CCOCCN[C@H](C(=O)NCC)C(C)C ZINC000852088580 588660799 /nfs/dbraw/zinc/66/07/99/588660799.db2.gz LNXRDWMQPLTMBN-NSHDSACASA-N 0 3 226.320 0.387 20 30 BCEDHN C#C[C@](C)(CC)NCC(=O)NC(=O)NCC=C ZINC000852096475 588661871 /nfs/dbraw/zinc/66/18/71/588661871.db2.gz CEJJSDBTJLEFIU-GFCCVEGCSA-N 0 3 237.303 0.390 20 30 BCEDHN C#C[C@](C)(CC)NCC(=O)N1CCO[C@H](C)C1 ZINC000852096805 588661985 /nfs/dbraw/zinc/66/19/85/588661985.db2.gz FTZRDKTXFQMPHE-DGCLKSJQSA-N 0 3 238.331 0.625 20 30 BCEDHN C#C[C@](C)(CC)NCCNS(=O)(=O)CC ZINC000852098967 588662238 /nfs/dbraw/zinc/66/22/38/588662238.db2.gz AFPUFOKKTHRENL-SNVBAGLBSA-N 0 3 232.349 0.317 20 30 BCEDHN C#C[C@@](C)(CC)NCCCS(=O)(=O)NC ZINC000852102934 588663471 /nfs/dbraw/zinc/66/34/71/588663471.db2.gz TYVJEGBGXRERKW-JTQLQIEISA-N 0 3 232.349 0.317 20 30 BCEDHN C#CCOCCN1CCC[C@@H](n2ccnn2)C1 ZINC000852191473 588670935 /nfs/dbraw/zinc/67/09/35/588670935.db2.gz YIHULIIQXGPCKN-GFCCVEGCSA-N 0 3 234.303 0.565 20 30 BCEDHN C#CC1CCN(CCN2C(=O)CN(C)C2=O)CC1 ZINC000852206078 588671903 /nfs/dbraw/zinc/67/19/03/588671903.db2.gz XWSGXPYZULEWAN-UHFFFAOYSA-N 0 3 249.314 0.226 20 30 BCEDHN C#CCOCCN1CCC([C@H](C)CO)CC1 ZINC000852213143 588672975 /nfs/dbraw/zinc/67/29/75/588672975.db2.gz GNNSIJJXXTVKST-GFCCVEGCSA-N 0 3 225.332 0.977 20 30 BCEDHN C[C@H](C#N)OCCN1CC[C@H](Cn2ccnn2)C1 ZINC000852313717 588678099 /nfs/dbraw/zinc/67/80/99/588678099.db2.gz LXITUFJQDCFFIJ-NEPJUHHUSA-N 0 3 249.318 0.529 20 30 BCEDHN C=CCN(CCC(=O)N(C)OC)[C@H](C)COC ZINC000852356442 588679768 /nfs/dbraw/zinc/67/97/68/588679768.db2.gz FDKXCSVRCXPLOG-LLVKDONJSA-N 0 3 244.335 0.919 20 30 BCEDHN C#CCCN1CC[C@@H](N2CCOC2=O)C1 ZINC000852437682 588680694 /nfs/dbraw/zinc/68/06/94/588680694.db2.gz ZZJHNCPFNXFUDM-SNVBAGLBSA-N 0 3 208.261 0.536 20 30 BCEDHN CC#CCCN1CC[C@H](N2CCOC2=O)C1 ZINC000852438735 588682337 /nfs/dbraw/zinc/68/23/37/588682337.db2.gz WOEWYTZOSBATOH-NSHDSACASA-N 0 3 222.288 0.926 20 30 BCEDHN C=C(C)[C@H](CO)N1CC[C@@H](N2CCOC2=O)C1 ZINC000852435710 588682340 /nfs/dbraw/zinc/68/23/40/588682340.db2.gz AHBZDAYQYHEBBX-MNOVXSKESA-N 0 3 240.303 0.450 20 30 BCEDHN C=CCOCCN1CC[C@@H](N2CCOC2=O)C1 ZINC000852442861 588682497 /nfs/dbraw/zinc/68/24/97/588682497.db2.gz MQZNBZYXWPYPNS-LLVKDONJSA-N 0 3 240.303 0.716 20 30 BCEDHN C=C1C[C@H]2CC[C@@H](C1)N2CCS(N)(=O)=O ZINC000852686170 588695840 /nfs/dbraw/zinc/69/58/40/588695840.db2.gz PJQQRWMFGYNMFW-AOOOYVTPSA-N 0 3 230.333 0.458 20 30 BCEDHN C=C[C@H](CO)NCCC(=O)OCCCC ZINC000852714668 588697663 /nfs/dbraw/zinc/69/76/63/588697663.db2.gz XSBBYEBGLJYQNM-SNVBAGLBSA-N 0 3 215.293 0.856 20 30 BCEDHN C#CCCN(CCOC)CCc1cn[nH]c1 ZINC000852748849 588699742 /nfs/dbraw/zinc/69/97/42/588699742.db2.gz ISQMAPIPVDEFMG-UHFFFAOYSA-N 0 3 221.304 0.924 20 30 BCEDHN C=CCCCN(C)C(=O)C1=NO[C@@H](CN)C1 ZINC000852843733 588707678 /nfs/dbraw/zinc/70/76/78/588707678.db2.gz GDUPFVPHNYWJPU-SECBINFHSA-N 0 3 225.292 0.515 20 30 BCEDHN C[C@@]1(C#N)CCN(C(=O)[C@]2(F)CCNC2)C1 ZINC000852916375 588713113 /nfs/dbraw/zinc/71/31/13/588713113.db2.gz HDKZRRBDNSTCND-QWRGUYRKSA-N 0 3 225.267 0.450 20 30 BCEDHN CCCCCCCNC(=O)C(=O)NC1CNC1 ZINC000861777470 589177581 /nfs/dbraw/zinc/17/75/81/589177581.db2.gz TVAWTESPIZROTP-UHFFFAOYSA-N 0 3 241.335 0.161 20 30 BCEDHN C#CC[C@@H]1CCN(C(=O)C(C)S(C)(=O)=O)C1 ZINC000862561024 589222287 /nfs/dbraw/zinc/22/22/87/589222287.db2.gz CBMSIPQGVFEIOK-VHSXEESVSA-N 0 3 243.328 0.291 20 30 BCEDHN C#CC[C@H]1CCN(C(=O)[C@H]2CCCN2C)C1 ZINC000862566161 589222887 /nfs/dbraw/zinc/22/28/87/589222887.db2.gz JAMBRPGHPNYDQQ-NWDGAFQWSA-N 0 3 220.316 0.952 20 30 BCEDHN C=C(CN(C)C)C(=O)N1CCC[C@@H]1COC ZINC000862963273 589249008 /nfs/dbraw/zinc/24/90/08/589249008.db2.gz GKDBAGCRLKPKIV-LLVKDONJSA-N 0 3 226.320 0.742 20 30 BCEDHN FC(F)CNN=C1CN2C[C@@H]1CCC2 ZINC000863095480 589255672 /nfs/dbraw/zinc/25/56/72/589255672.db2.gz GMULQHZYRWYMNZ-ZETCQYMHSA-N 0 3 203.236 0.923 20 30 BCEDHN CC(=NNc1ccnc(C)c1)c1cnnn1C ZINC000863159441 589264188 /nfs/dbraw/zinc/26/41/88/589264188.db2.gz RCHXHTYYXSBKGL-UHFFFAOYSA-N 0 3 230.275 0.777 20 30 BCEDHN C[C@H]1CC(=Nn2ccc(=O)[nH]c2=O)CCN1C ZINC000863184010 589269515 /nfs/dbraw/zinc/26/95/15/589269515.db2.gz GMGYBFWZPHPWLE-QMMMGPOBSA-N 0 3 236.275 0.267 20 30 BCEDHN C#CC[C@H](CCOC)NC[C@@H](O)C(F)(F)F 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20 30 BCEDHN C=CCN(C[C@@H](O)CN(C)CCOC)C1CC1 ZINC000563628366 323132385 /nfs/dbraw/zinc/13/23/85/323132385.db2.gz FIJWWGJVTFUQFL-ZDUSSCGKSA-N 0 3 242.363 0.576 20 30 BCEDHN CCc1nc(C#N)cc(N2CCN[C@@H](C)C2)n1 ZINC000308241563 346764662 /nfs/dbraw/zinc/76/46/62/346764662.db2.gz JVRCGLMTSNEZHH-VIFPVBQESA-N 0 3 231.303 0.709 20 30 BCEDHN CCc1nc(C#N)cc(N2CCN[C@H](C)C2)n1 ZINC000308241562 346764783 /nfs/dbraw/zinc/76/47/83/346764783.db2.gz JVRCGLMTSNEZHH-SECBINFHSA-N 0 3 231.303 0.709 20 30 BCEDHN CN1C[C@@H]2CCN(C(=O)CSCC#N)[C@@H]2C1 ZINC000590043518 346766318 /nfs/dbraw/zinc/76/63/18/346766318.db2.gz BDCXCJKOTDUUJM-VHSXEESVSA-N 0 3 239.344 0.406 20 30 BCEDHN CN1C[C@H]2CCN(C(=O)c3ccc(C#N)[nH]3)[C@@H]2C1 ZINC000590046996 346767564 /nfs/dbraw/zinc/76/75/64/346767564.db2.gz RVCSPOILAQYRKV-BXKDBHETSA-N 0 3 244.298 0.662 20 30 BCEDHN N#CCCOCCN1CC[C@H](n2cncn2)C1 ZINC000590174955 346787986 /nfs/dbraw/zinc/78/79/86/346787986.db2.gz URYINNXGQAOULE-NSHDSACASA-N 0 3 235.291 0.455 20 30 BCEDHN CN1C[C@H]2CCN(C(=O)C3(C#N)CCC3)[C@@H]2C1 ZINC000590440734 347114206 /nfs/dbraw/zinc/11/42/06/347114206.db2.gz BGRQSEWZXPBRRW-GHMZBOCLSA-N 0 3 233.315 0.843 20 30 BCEDHN CN1C[C@H]2CCN(C(=O)CC3(C#N)CC3)[C@H]2C1 ZINC000590444170 347118100 /nfs/dbraw/zinc/11/81/00/347118100.db2.gz LSRNWIUXFRIZPG-MNOVXSKESA-N 0 3 233.315 0.843 20 30 BCEDHN C[C@H](C#N)C(=O)NCCNc1ccncc1 ZINC000309699555 347135268 /nfs/dbraw/zinc/13/52/68/347135268.db2.gz SHYADWRBULHZDS-SECBINFHSA-N 0 3 218.260 0.769 20 30 BCEDHN C[C@@H](C#N)CNS(=O)(=O)CCCN(C)C ZINC000601360141 347262082 /nfs/dbraw/zinc/26/20/82/347262082.db2.gz VLVCHKKHAALLHF-VIFPVBQESA-N 0 3 233.337 0.017 20 30 BCEDHN C[C@@H]1CN(CCCC#N)CCN1CCO ZINC000187716079 347263331 /nfs/dbraw/zinc/26/33/31/347263331.db2.gz MMOAZQKSMCKUQQ-LLVKDONJSA-N 0 3 211.309 0.289 20 30 BCEDHN C=CCNC(=O)NC[C@@H]1CN2CCC[C@@H]2CO1 ZINC000368685359 347409819 /nfs/dbraw/zinc/40/98/19/347409819.db2.gz PARSXTDYBHDXKI-GHMZBOCLSA-N 0 3 239.319 0.335 20 30 BCEDHN C=C[C@](C)(O)C(=O)NC[C@H]1CCN1C(C)(C)C ZINC000617004854 347576001 /nfs/dbraw/zinc/57/60/01/347576001.db2.gz ZGKDVIROBQBBFM-MFKMUULPSA-N 0 3 240.347 0.912 20 30 BCEDHN N#C[C@@]1(C(=O)N2C[C@@H]3CCC[C@@H]3C2)CCNC1 ZINC000591615706 347679528 /nfs/dbraw/zinc/67/95/28/347679528.db2.gz SRRFBZAIOQSLNO-LOWVWBTDSA-N 0 3 233.315 0.748 20 30 BCEDHN CN1C[C@@H]2CCCN(c3ccc(C#N)nn3)[C@@H]2C1 ZINC000591830142 347702595 /nfs/dbraw/zinc/70/25/95/347702595.db2.gz RFRAADXJPBVXIY-CMPLNLGQSA-N 0 3 243.314 0.879 20 30 BCEDHN N#CCCNC[C@H]1CCCCN1CCO ZINC000592431591 347778379 /nfs/dbraw/zinc/77/83/79/347778379.db2.gz LRDZTRXTTDKMPO-LLVKDONJSA-N 0 3 211.309 0.336 20 30 BCEDHN CN1CCC[C@H](NC(=O)[C@H](N)CCCC#N)C1 ZINC000592047394 347724340 /nfs/dbraw/zinc/72/43/40/347724340.db2.gz KZASWERCKAZXNC-WDEREUQCSA-N 0 3 238.335 0.218 20 30 BCEDHN C=C(C)[C@H](CO)N1C[C@@H](C)[C@H](C(=O)OC)C1 ZINC000592129368 347739228 /nfs/dbraw/zinc/73/92/28/347739228.db2.gz AHXQFWHANUTRNO-MXWKQRLJSA-N 0 3 227.304 0.664 20 30 BCEDHN Cc1nccn1CCN1CC[C@](O)(CC#N)C1 ZINC000592150798 347741622 /nfs/dbraw/zinc/74/16/22/347741622.db2.gz GRKANOUMADXJQS-GFCCVEGCSA-N 0 3 234.303 0.542 20 30 BCEDHN C=CCC[C@H](O)CN1CC[C@@](O)(CC#N)C1 ZINC000592150731 347741846 /nfs/dbraw/zinc/74/18/46/347741846.db2.gz IBPAABVSFFYUBY-RYUDHWBXSA-N 0 3 224.304 0.664 20 30 BCEDHN N#CC[C@]1(O)CCN(CC[C@H]2CCOC2)C1 ZINC000592152845 347743905 /nfs/dbraw/zinc/74/39/05/347743905.db2.gz FORRRWFHUWMLED-RYUDHWBXSA-N 0 3 224.304 0.763 20 30 BCEDHN CC(C)[C@@H](O)CN1CC[C@](O)(CC#N)C1 ZINC000592154569 347744421 /nfs/dbraw/zinc/74/44/21/347744421.db2.gz UEPAPYFGGPFLEH-WDEREUQCSA-N 0 3 212.293 0.354 20 30 BCEDHN CC#CCCN1C[C@@H](O)C[C@H](C(=O)OC)C1 ZINC000592209173 347757732 /nfs/dbraw/zinc/75/77/32/347757732.db2.gz VODZHPHKOIGAMT-QWRGUYRKSA-N 0 3 225.288 0.256 20 30 BCEDHN CC[C@H](CNC(=O)C(C)C#N)C(=O)OC ZINC000592863896 347826914 /nfs/dbraw/zinc/82/69/14/347826914.db2.gz KAKRYNGBXYKQJG-HTQZYQBOSA-N 0 3 212.249 0.461 20 30 BCEDHN C[C@H](CF)NC[C@@H]1CNc2c(C#N)cnn2C1 ZINC000592513397 347792740 /nfs/dbraw/zinc/79/27/40/347792740.db2.gz AFWNOEMUFJYECX-RKDXNWHRSA-N 0 3 237.282 0.744 20 30 BCEDHN CCN(CC(=O)NCC#N)[C@@H](C)C(C)C ZINC000066664808 347860674 /nfs/dbraw/zinc/86/06/74/347860674.db2.gz SCONGLVOWRWMHM-JTQLQIEISA-N 0 3 211.309 0.993 20 30 BCEDHN CC[C@H](C#N)C(=O)Nc1cnn(CCN(C)C)c1 ZINC000593444178 347892177 /nfs/dbraw/zinc/89/21/77/347892177.db2.gz SHQAOCXCDGFSMO-SNVBAGLBSA-N 0 3 249.318 0.933 20 30 BCEDHN CC[C@H](C#N)C(=O)N(CCOC)CCN(C)C ZINC000593449856 347897888 /nfs/dbraw/zinc/89/78/88/347897888.db2.gz AISDJZRILCLHHT-LLVKDONJSA-N 0 3 241.335 0.573 20 30 BCEDHN CCC(C#N)C(=O)N[C@@H](CF)C(=O)OC ZINC000593708381 347931100 /nfs/dbraw/zinc/93/11/00/347931100.db2.gz OHYUEXWXRYLRSB-BQBZGAKWSA-N 0 3 216.212 0.163 20 30 BCEDHN CCC(C#N)C(=O)N[C@H](CF)C(=O)OC ZINC000593708383 347931218 /nfs/dbraw/zinc/93/12/18/347931218.db2.gz OHYUEXWXRYLRSB-RNFRBKRXSA-N 0 3 216.212 0.163 20 30 BCEDHN CC[C@H](C#N)C(=O)N1CC[C@H]2CN(C)C[C@H]21 ZINC000593721615 347937130 /nfs/dbraw/zinc/93/71/30/347937130.db2.gz QYQMBANCHOZVLO-OUAUKWLOSA-N 0 3 221.304 0.699 20 30 BCEDHN CC[C@@H](C#N)C(=O)NCCN(C)CCCOC ZINC000593486218 347904654 /nfs/dbraw/zinc/90/46/54/347904654.db2.gz QGBYFNYOQDMUSD-NSHDSACASA-N 0 3 241.335 0.621 20 30 BCEDHN CC(C)[C@@H](C(=O)NC[C@H](C)C#N)N(C)C ZINC000532050393 323169960 /nfs/dbraw/zinc/16/99/60/323169960.db2.gz JHVHAYXGTYHQML-ZJUUUORDSA-N 0 3 211.309 0.848 20 30 BCEDHN CC[C@H](C#N)C(=O)NCCN1CC[C@H](C)C1 ZINC000593499465 347906663 /nfs/dbraw/zinc/90/66/63/347906663.db2.gz SFOGGTCMQFLWPG-WDEREUQCSA-N 0 3 223.320 0.994 20 30 BCEDHN CC[C@H](C#N)C(=O)N1CCNC(C)(C)C1 ZINC000593502360 347907326 /nfs/dbraw/zinc/90/73/26/347907326.db2.gz QDEMFBNSQYWCLI-SECBINFHSA-N 0 3 209.293 0.747 20 30 BCEDHN CCOC(=O)C[C@@H](C)NC(=O)C(C#N)CC ZINC000593526764 347911017 /nfs/dbraw/zinc/91/10/17/347911017.db2.gz LANVKOCPGBWKIE-RKDXNWHRSA-N 0 3 226.276 0.994 20 30 BCEDHN N#Cc1ccc(CN[C@H]2C[C@@H](C(N)=O)C2)o1 ZINC000593670542 347925128 /nfs/dbraw/zinc/92/51/28/347925128.db2.gz SSRCBRQOAJMOFW-OCAPTIKFSA-N 0 3 219.244 0.505 20 30 BCEDHN CC(C#N)C(=O)N1CCOC[C@@H]1c1ccnn1C ZINC000593882470 347955956 /nfs/dbraw/zinc/95/59/56/347955956.db2.gz ILBGTYJUGVREGF-MWLCHTKSSA-N 0 3 248.286 0.480 20 30 BCEDHN CC(C#N)C(=O)NCC[C@@]1(O)CCCOC1 ZINC000593884689 347956326 /nfs/dbraw/zinc/95/63/26/347956326.db2.gz VHWHUXVXMXWRBM-KOLCDFICSA-N 0 3 226.276 0.194 20 30 BCEDHN N#CC1(C(=O)NC[C@@H]2C[C@H](F)CN2)CCCC1 ZINC000593906252 347968716 /nfs/dbraw/zinc/96/87/16/347968716.db2.gz IGDKIZMQPHJGDH-UWVGGRQHSA-N 0 3 239.294 0.887 20 30 BCEDHN C[C@@H](CCC#N)N1CCN2C[C@H](O)C[C@H]2C1 ZINC000594026070 347992155 /nfs/dbraw/zinc/99/21/55/347992155.db2.gz ZLLDAQHLMMMUJO-SDDRHHMPSA-N 0 3 223.320 0.429 20 30 BCEDHN C[C@@H]1CNCCN1C(=O)[C@@H](N)CCCCC#N ZINC000594427963 348045071 /nfs/dbraw/zinc/04/50/71/348045071.db2.gz YPDHJUKVNVFYKZ-MNOVXSKESA-N 0 3 238.335 0.218 20 30 BCEDHN N#CCCCC[C@H](N)C(=O)NCC1(CO)CC1 ZINC000594434254 348045605 /nfs/dbraw/zinc/04/56/05/348045605.db2.gz LYTTWMVWHDSZFE-JTQLQIEISA-N 0 3 239.319 0.286 20 30 BCEDHN N#CCCCC[C@@H](N)C(=O)NC[C@@H]1CCCO1 ZINC000594426142 348052073 /nfs/dbraw/zinc/05/20/73/348052073.db2.gz NNRWLUXXDDJSHH-WDEREUQCSA-N 0 3 239.319 0.693 20 30 BCEDHN COC(=O)[C@@H](C)NC(=O)[C@H](N)CCCCC#N ZINC000594426241 348052256 /nfs/dbraw/zinc/05/22/56/348052256.db2.gz DMKMAMLOHHLZKK-RKDXNWHRSA-N 0 3 241.291 0.075 20 30 BCEDHN C[C@H]1CN(C(=O)[C@@H](N)CCCCC#N)CCN1 ZINC000594425608 348052365 /nfs/dbraw/zinc/05/23/65/348052365.db2.gz LNDVCALYBPQQFL-QWRGUYRKSA-N 0 3 238.335 0.218 20 30 BCEDHN COCCNCCNC(=O)CCCCC#N ZINC000594437249 348053767 /nfs/dbraw/zinc/05/37/67/348053767.db2.gz AFGGSTHODMCTGS-UHFFFAOYSA-N 0 3 227.308 0.423 20 30 BCEDHN CO[C@H]1CCN(C(=O)[C@H](N)CCCCC#N)C1 ZINC000594442278 348054859 /nfs/dbraw/zinc/05/48/59/348054859.db2.gz CFAXDKOFZBPAFJ-WDEREUQCSA-N 0 3 239.319 0.645 20 30 BCEDHN COCC1(CNC(=O)[C@@H](N)CCCC#N)CC1 ZINC000594448022 348056401 /nfs/dbraw/zinc/05/64/01/348056401.db2.gz ODNHSHOCGVQCHD-JTQLQIEISA-N 0 3 239.319 0.550 20 30 BCEDHN C[C@@H]1C[C@@H](NC(=O)[C@H](N)CCCCC#N)CO1 ZINC000594449779 348057689 /nfs/dbraw/zinc/05/76/89/348057689.db2.gz NUFNEDMLYUIJET-GMTAPVOTSA-N 0 3 239.319 0.691 20 30 BCEDHN Cc1cc(C#N)c(=O)n(C[C@H]2CNCCO2)c1 ZINC000594696920 348100867 /nfs/dbraw/zinc/10/08/67/348100867.db2.gz SWVNRQMDFCUWBZ-LLVKDONJSA-N 0 3 233.271 0.017 20 30 BCEDHN C[C@@H](C#N)CNC1CCN([C@@H]2CCOC2)CC1 ZINC000594612697 348083480 /nfs/dbraw/zinc/08/34/80/348083480.db2.gz PQEFGDZTNIOEJL-WCQYABFASA-N 0 3 237.347 0.989 20 30 BCEDHN C#CCN(C)CCCNC(=O)NC[C@@H]1C[C@H]1C ZINC000491749523 362857374 /nfs/dbraw/zinc/85/73/74/362857374.db2.gz SXVGKNMBIFHABS-NEPJUHHUSA-N 0 3 237.347 0.897 20 30 BCEDHN N#CC[C@H]1CCCN(CCc2cn[nH]n2)C1 ZINC000595623927 348292200 /nfs/dbraw/zinc/29/22/00/348292200.db2.gz YXBZHRNOUBYRRJ-SNVBAGLBSA-N 0 3 219.292 0.973 20 30 BCEDHN N#CC[C@H]1CCCN(CCc2c[nH]nn2)C1 ZINC000595623927 348292204 /nfs/dbraw/zinc/29/22/04/348292204.db2.gz YXBZHRNOUBYRRJ-SNVBAGLBSA-N 0 3 219.292 0.973 20 30 BCEDHN C[C@H]1CN(CCCC#N)[C@@H](C)CN1CCO ZINC000595548929 348268671 /nfs/dbraw/zinc/26/86/71/348268671.db2.gz BFDLQLSFWHYGQE-RYUDHWBXSA-N 0 3 225.336 0.677 20 30 BCEDHN C[C@@H]1CN(CCO)[C@@H](C)CN1CCCC#N ZINC000595548925 348268779 /nfs/dbraw/zinc/26/87/79/348268779.db2.gz BFDLQLSFWHYGQE-NEPJUHHUSA-N 0 3 225.336 0.677 20 30 BCEDHN C[C@H]1CN(CCO)CCN1CCCC#N ZINC000595522860 348270243 /nfs/dbraw/zinc/27/02/43/348270243.db2.gz OWOWXCBJPIAQAB-NSHDSACASA-N 0 3 211.309 0.289 20 30 BCEDHN CCN1CCCN(CC(=O)NCC#N)[C@H](C)C1 ZINC000595535521 348276088 /nfs/dbraw/zinc/27/60/88/348276088.db2.gz GWQNPXNBPZSWGX-LLVKDONJSA-N 0 3 238.335 0.042 20 30 BCEDHN CC1(C)C[C@@H](N2CC[C@](O)(CC#N)C2)CO1 ZINC000595557134 348279412 /nfs/dbraw/zinc/27/94/12/348279412.db2.gz HKLVBSXBOVLCGW-ZYHUDNBSSA-N 0 3 224.304 0.904 20 30 BCEDHN N#CC[C@@H]1CCCN(C[C@H](O)Cn2cccn2)C1 ZINC000595615874 348288782 /nfs/dbraw/zinc/28/87/82/348288782.db2.gz UJOFFGWGKDBWCB-STQMWFEESA-N 0 3 248.330 0.870 20 30 BCEDHN C=C(C)CN1C[C@@H](C)N(CCO)C[C@@H]1C ZINC000419325725 192122744 /nfs/dbraw/zinc/12/27/44/192122744.db2.gz LMSSAQCLUDDGQQ-NEPJUHHUSA-N 0 3 212.337 0.949 20 30 BCEDHN C=CCN(CCC(=O)NC(N)=O)[C@H](C)COC ZINC000595644954 348295430 /nfs/dbraw/zinc/29/54/30/348295430.db2.gz CWYLSSLYUCZYIC-SECBINFHSA-N 0 3 243.307 0.094 20 30 BCEDHN C=CCC[C@@H](O)CN[C@H]1CCO[C@H]1C(=O)OC ZINC000595661814 348300334 /nfs/dbraw/zinc/30/03/34/348300334.db2.gz IQGBBWUGRDYWCB-OUAUKWLOSA-N 0 3 243.303 0.234 20 30 BCEDHN C[C@@H](CNC(=O)N1CC[C@](C)(C#N)C1)N(C)C ZINC000595642468 348304224 /nfs/dbraw/zinc/30/42/24/348304224.db2.gz IXKHSVMYXBKHCH-CMPLNLGQSA-N 0 3 238.335 0.882 20 30 BCEDHN C[C@@H]1CN(CCOCCC#N)C[C@@H](C)C1O ZINC000595734028 348318436 /nfs/dbraw/zinc/31/84/36/348318436.db2.gz SYKLIBBSHLWZRO-GHMZBOCLSA-N 0 3 226.320 0.865 20 30 BCEDHN N#CCCOCCN1CC[C@@]2(O)C[C@H]2C1 ZINC000595757583 348331907 /nfs/dbraw/zinc/33/19/07/348331907.db2.gz NGNYGXHRQSZQJP-WDEREUQCSA-N 0 3 210.277 0.373 20 30 BCEDHN C=CCN(CC(=O)NCC(=O)OC)C(C)(C)C ZINC000595764272 348333501 /nfs/dbraw/zinc/33/35/01/348333501.db2.gz YJMDIFLJXAZJLB-UHFFFAOYSA-N 0 3 242.319 0.562 20 30 BCEDHN C=CCN(CC(=O)NC(=O)NC)C(C)(C)C ZINC000595762552 348333694 /nfs/dbraw/zinc/33/36/94/348333694.db2.gz AFJGNJYVXKLXBT-UHFFFAOYSA-N 0 3 227.308 0.729 20 30 BCEDHN COC(=O)[C@H]1C[C@@H](N(C)CCOCCC#N)C1 ZINC000595854868 348357076 /nfs/dbraw/zinc/35/70/76/348357076.db2.gz ABXWUCJPTKSJGD-PHIMTYICSA-N 0 3 240.303 0.800 20 30 BCEDHN CCN(C[C@@H](O)CN(C)C1CC1)[C@H](C)C#N ZINC000595819464 348359219 /nfs/dbraw/zinc/35/92/19/348359219.db2.gz AYWQMNBNNUTUSY-PWSUYJOCSA-N 0 3 225.336 0.675 20 30 BCEDHN CC(C)CC1(NCC(=O)NCC#N)CC1 ZINC000595831390 348365854 /nfs/dbraw/zinc/36/58/54/348365854.db2.gz MXTGAUICBQYVCF-UHFFFAOYSA-N 0 3 209.293 0.794 20 30 BCEDHN CC[C@@H](N)C(=O)NCCc1ccc(C#N)cc1 ZINC000595938791 348408867 /nfs/dbraw/zinc/40/88/67/348408867.db2.gz SLPZLIZJKWQAIO-GFCCVEGCSA-N 0 3 231.299 0.954 20 30 BCEDHN N#CCCC[C@H](N)C(=O)N1CC[C@H]2C[C@H]2C1 ZINC000595945642 348411848 /nfs/dbraw/zinc/41/18/48/348411848.db2.gz VAVAIMJRFJECJZ-DCAQKATOSA-N 0 3 221.304 0.876 20 30 BCEDHN C[C@@]1(C#N)CCN(C(=O)C2(N)CCC2)C1 ZINC000595980082 348415025 /nfs/dbraw/zinc/41/50/25/348415025.db2.gz FLZPVDPIGVIZTE-JTQLQIEISA-N 0 3 207.277 0.630 20 30 BCEDHN CC(C)NCC(=O)N1CC[C@](C)(C#N)C1 ZINC000595981854 348416682 /nfs/dbraw/zinc/41/66/82/348416682.db2.gz QUSZXAQYWABGAD-LLVKDONJSA-N 0 3 209.293 0.747 20 30 BCEDHN C[C@@]1(C#N)CCN(C(=O)C[C@@H]2CNCCO2)C1 ZINC000595982856 348418512 /nfs/dbraw/zinc/41/85/12/348418512.db2.gz YEFBSBKFKYFKSV-PWSUYJOCSA-N 0 3 237.303 0.127 20 30 BCEDHN C[C@@]1(C#N)CCN(C[C@@H]2CNCCO2)C1 ZINC000595905633 348396096 /nfs/dbraw/zinc/39/60/96/348396096.db2.gz WMHDUFYQOJVDPL-QWRGUYRKSA-N 0 3 209.293 0.210 20 30 BCEDHN C=CCCN1CCC[C@H]1C(=O)NCC(=O)OC ZINC000419346325 192125835 /nfs/dbraw/zinc/12/58/35/192125835.db2.gz NHWKQCTYROIINQ-JTQLQIEISA-N 0 3 240.303 0.316 20 30 BCEDHN CN(C)C[C@@H](CO)Nc1cccc(C#N)n1 ZINC000596242385 348485185 /nfs/dbraw/zinc/48/51/85/348485185.db2.gz GBCCTYSFQBVARH-JTQLQIEISA-N 0 3 220.276 0.288 20 30 BCEDHN Cc1ccnc(N[C@H](CO)CN(C)C)c1C#N ZINC000596243345 348485285 /nfs/dbraw/zinc/48/52/85/348485285.db2.gz JYXFMSIYPXMZLL-JTQLQIEISA-N 0 3 234.303 0.596 20 30 BCEDHN CN1CC[C@@H]2CCN(c3cc(C#N)cnn3)[C@H]2C1 ZINC000596188679 348457373 /nfs/dbraw/zinc/45/73/73/348457373.db2.gz KYGVRWZBLXJHIR-NEPJUHHUSA-N 0 3 243.314 0.879 20 30 BCEDHN CN1CC[C@@H]2CN(c3c(C#N)cnn3C)C[C@@H]21 ZINC000596262908 348478677 /nfs/dbraw/zinc/47/86/77/348478677.db2.gz IVNBXJSCWVCMJR-KOLCDFICSA-N 0 3 231.303 0.432 20 30 BCEDHN CN(CC1CN(C)C1)c1cccc(C#N)n1 ZINC000596453857 348551935 /nfs/dbraw/zinc/55/19/35/348551935.db2.gz OZWKRLHLPITRJD-UHFFFAOYSA-N 0 3 216.288 0.951 20 30 BCEDHN C#CCN1CCC(C(=O)NC2=NO[C@H](C)C2)CC1 ZINC000270865933 187399316 /nfs/dbraw/zinc/39/93/16/187399316.db2.gz VEIZJNDSTISDOY-SNVBAGLBSA-N 0 3 249.314 0.570 20 30 BCEDHN COCCN1CC[C@H](NC(=O)[C@@H](C)CC#N)C1 ZINC000597172637 348668931 /nfs/dbraw/zinc/66/89/31/348668931.db2.gz ILDWVVOXHMBGJH-QWRGUYRKSA-N 0 3 239.319 0.373 20 30 BCEDHN C=C[C@H](O)C(=O)N1C[C@@H](SC)[C@@H](N(C)C)C1 ZINC000597446131 348738719 /nfs/dbraw/zinc/73/87/19/348738719.db2.gz LLLVAGXWQGWNJB-LPEHRKFASA-N 0 3 244.360 0.037 20 30 BCEDHN C=C1CCN(C(=O)C(C)S(C)(=O)=O)CC1 ZINC000264485304 192373386 /nfs/dbraw/zinc/37/33/86/192373386.db2.gz MUOJQVRWTVACNZ-SECBINFHSA-N 0 3 231.317 0.598 20 30 BCEDHN CC(C#N)C(=O)N1CC[C@@H](O)C(F)(F)C1 ZINC000597998318 348854302 /nfs/dbraw/zinc/85/43/02/348854302.db2.gz BIBJJKMYWVMADZ-RNFRBKRXSA-N 0 3 218.203 0.375 20 30 BCEDHN CC(C#N)C(=O)NCCN1C[C@@H](C)OC[C@@H]1C ZINC000598001340 348854916 /nfs/dbraw/zinc/85/49/16/348854916.db2.gz ZGLVKBUOLIPUHF-OUAUKWLOSA-N 0 3 239.319 0.371 20 30 BCEDHN N#CCC1CN(C(=O)[C@@H]2CCCN2C2CC2)C1 ZINC000598022288 348861554 /nfs/dbraw/zinc/86/15/54/348861554.db2.gz CPHPEYLSVKTLMQ-LBPRGKRZSA-N 0 3 233.315 0.985 20 30 BCEDHN CCCN1CC[C@H](NC(=O)CSCC#N)C1 ZINC000598341603 348933117 /nfs/dbraw/zinc/93/31/17/348933117.db2.gz DLRGFRSKXHBKEP-JTQLQIEISA-N 0 3 241.360 0.844 20 30 BCEDHN CCN(C(=O)C(C)S(C)(=O)=O)[C@@H](C)C#N ZINC000598348611 348935925 /nfs/dbraw/zinc/93/59/25/348935925.db2.gz BLUJJBZWWXNBMB-JGVFFNPUSA-N 0 3 232.305 0.180 20 30 BCEDHN CC(C#N)C(=O)N[C@@H]1CC[C@H](C)S(=O)(=O)C1 ZINC000598185658 348909115 /nfs/dbraw/zinc/90/91/15/348909115.db2.gz OXAAJFSBEKKLLU-HRDYMLBCSA-N 0 3 244.316 0.228 20 30 BCEDHN CC(C#N)C(=O)N(C)C[C@H]1COCCO1 ZINC000598185819 348909573 /nfs/dbraw/zinc/90/95/73/348909573.db2.gz YOULRSQTSYZHFC-BDAKNGLRSA-N 0 3 212.249 0.020 20 30 BCEDHN CC(C#N)C(=O)N1C[C@@H](C)C(O)[C@H](C)C1 ZINC000598188350 348910218 /nfs/dbraw/zinc/91/02/18/348910218.db2.gz OBLAABCMOGGAEU-IWSPIJDZSA-N 0 3 210.277 0.621 20 30 BCEDHN CCC(C#N)C(=O)N[C@@](C)(CCF)C(=O)OC ZINC000598291967 348922868 /nfs/dbraw/zinc/92/28/68/348922868.db2.gz ZIKHMLPNPYZOEF-KCJUWKMLSA-N 0 3 244.266 0.944 20 30 BCEDHN CC(C#N)C(=O)NCC(O)(C1CC1)C1CC1 ZINC000598289383 348923004 /nfs/dbraw/zinc/92/30/04/348923004.db2.gz VSWCGXCDLBRPCQ-QMMMGPOBSA-N 0 3 222.288 0.813 20 30 BCEDHN CC(C#N)C(=O)N[C@H]1C[C@H](O)C12CCC2 ZINC000598302048 348923633 /nfs/dbraw/zinc/92/36/33/348923633.db2.gz DCIIJLZOVOVLOM-VGMNWLOBSA-N 0 3 208.261 0.566 20 30 BCEDHN CC(C#N)C(=O)N[C@@H]1C[C@H](O)C12CCC2 ZINC000598302045 348923944 /nfs/dbraw/zinc/92/39/44/348923944.db2.gz DCIIJLZOVOVLOM-HLTSFMKQSA-N 0 3 208.261 0.566 20 30 BCEDHN CC(C#N)C(=O)N1C[C@H](C)[C@](C)(CO)C1 ZINC000598448210 348975031 /nfs/dbraw/zinc/97/50/31/348975031.db2.gz MNGRHMZVYSYNJQ-YWVKMMECSA-N 0 3 210.277 0.623 20 30 BCEDHN CCCN(CC(N)=O)C[C@@H](O)CC(C)(C)C#N ZINC000598619060 349001739 /nfs/dbraw/zinc/00/17/39/349001739.db2.gz UZYVYNZRWYXILN-JTQLQIEISA-N 0 3 241.335 0.484 20 30 BCEDHN CC(C)[C@H]1CN(C(=O)[C@H](C)C#N)CCN1 ZINC000598572019 348993605 /nfs/dbraw/zinc/99/36/05/348993605.db2.gz KALQNZUDCIDFKM-NXEZZACHSA-N 0 3 209.293 0.602 20 30 BCEDHN CC(C)[C@H]1CN(C(=O)[C@@H](C)CC#N)CCN1 ZINC000598577002 348994185 /nfs/dbraw/zinc/99/41/85/348994185.db2.gz ZJLMAKFHLNMPBC-WDEREUQCSA-N 0 3 223.320 0.993 20 30 BCEDHN CC(C)[C@H]1CN(C(=O)[C@H](C)CC#N)CCN1 ZINC000598576999 348994427 /nfs/dbraw/zinc/99/44/27/348994427.db2.gz ZJLMAKFHLNMPBC-GHMZBOCLSA-N 0 3 223.320 0.993 20 30 BCEDHN CC(C)N(CC(N)=O)C[C@H](O)CC(C)(C)C#N ZINC000598586926 348995426 /nfs/dbraw/zinc/99/54/26/348995426.db2.gz LDUOSUBANRZPHF-SNVBAGLBSA-N 0 3 241.335 0.483 20 30 BCEDHN CC(C)(C#N)C[C@H](O)CN1CC[C@H](O)C1 ZINC000598588845 348996311 /nfs/dbraw/zinc/99/63/11/348996311.db2.gz CRSLYOUCVRTESR-UWVGGRQHSA-N 0 3 212.293 0.354 20 30 BCEDHN CC(C)(C#N)C[C@@H](O)CN1CC[C@H](O)C1 ZINC000598588847 348996586 /nfs/dbraw/zinc/99/65/86/348996586.db2.gz CRSLYOUCVRTESR-VHSXEESVSA-N 0 3 212.293 0.354 20 30 BCEDHN COCCN(CCO)C[C@H](O)CC(C)(C)C#N ZINC000598589190 348996620 /nfs/dbraw/zinc/99/66/20/348996620.db2.gz GVOYGHJGRUFCFB-LLVKDONJSA-N 0 3 244.335 0.228 20 30 BCEDHN CC(=O)NCCN(C)C[C@H](O)CC(C)(C)C#N ZINC000598626133 349003645 /nfs/dbraw/zinc/00/36/45/349003645.db2.gz SGOJSYZXUFDXID-LLVKDONJSA-N 0 3 241.335 0.355 20 30 BCEDHN CC(C#N)C(=O)N[C@@H]1CCC[C@H]([S@@](C)=O)C1 ZINC000598753963 349037629 /nfs/dbraw/zinc/03/76/29/349037629.db2.gz AUHMKTONKDNFEH-SJBBUJNXSA-N 0 3 242.344 0.952 20 30 BCEDHN Cc1cc(NCCN2CC[C@@H](O)C2)c(C#N)cn1 ZINC000599176030 349104116 /nfs/dbraw/zinc/10/41/16/349104116.db2.gz OUDQQRIQHKJOKA-GFCCVEGCSA-N 0 3 246.314 0.162 20 30 BCEDHN COC(=O)CCCCN1CC[C@@](O)(CC#N)C1 ZINC000599455585 349189220 /nfs/dbraw/zinc/18/92/20/349189220.db2.gz SXRZJYKRKVASPW-LBPRGKRZSA-N 0 3 240.303 0.680 20 30 BCEDHN CO[C@@H]1COC[C@@H]1NC[C@@H](O)CC1(C#N)CC1 ZINC000599437131 349175949 /nfs/dbraw/zinc/17/59/49/349175949.db2.gz FUMUDAZRIOJPSE-GARJFASQSA-N 0 3 240.303 0.045 20 30 BCEDHN COC(=O)[C@@]1(OC)CCN([C@@H](C)CCC#N)C1 ZINC000599563533 349219078 /nfs/dbraw/zinc/21/90/78/349219078.db2.gz ILWWXKWXRBNRDS-CMPLNLGQSA-N 0 3 240.303 0.943 20 30 BCEDHN CN(Cc1ccc(C#N)cn1)[C@H]1C[C@@H](C(N)=O)C1 ZINC000599644533 349239655 /nfs/dbraw/zinc/23/96/55/349239655.db2.gz KDUCHISQQBIIGH-KLPPZKSPSA-N 0 3 244.298 0.649 20 30 BCEDHN C=CC[C@H]1CCN(CC(=O)NCC(=O)OC)C1 ZINC000599526317 349207531 /nfs/dbraw/zinc/20/75/31/349207531.db2.gz KYCUISBWVQRADM-JTQLQIEISA-N 0 3 240.303 0.174 20 30 BCEDHN COC(=O)[C@@]1(C)CN(C(=O)C(C)C#N)C[C@@H]1C ZINC000601708394 349328856 /nfs/dbraw/zinc/32/88/56/349328856.db2.gz VIYBIXQFWXRFRE-AUTRQRHGSA-N 0 3 238.287 0.804 20 30 BCEDHN CO[C@@H]1CN(C(=O)C(C)C#N)[C@](C)(CO)C1 ZINC000601774100 349341126 /nfs/dbraw/zinc/34/11/26/349341126.db2.gz JYNVRHOHRLTIJS-YWVKMMECSA-N 0 3 226.276 0.144 20 30 BCEDHN CC(C#N)C(=O)N(C)[C@@H]1CCCCN(C)C1=O ZINC000601795872 349344856 /nfs/dbraw/zinc/34/48/56/349344856.db2.gz MLKSLUVYQBFCHG-VHSXEESVSA-N 0 3 237.303 0.615 20 30 BCEDHN CC(C#N)C(=O)N(C)[C@H]1CCCCN(C)C1=O ZINC000601795871 349344913 /nfs/dbraw/zinc/34/49/13/349344913.db2.gz MLKSLUVYQBFCHG-UWVGGRQHSA-N 0 3 237.303 0.615 20 30 BCEDHN CN(C)CCn1cc(C(=O)N2CC(C#N)C2)cn1 ZINC000601602409 349310793 /nfs/dbraw/zinc/31/07/93/349310793.db2.gz PSHSMBOAJFFGEU-UHFFFAOYSA-N 0 3 247.302 0.040 20 30 BCEDHN CN(C)Cc1cccc(NCC(=O)NCC#N)c1 ZINC000601930338 349383956 /nfs/dbraw/zinc/38/39/56/349383956.db2.gz GULHCNYZAGKYIA-UHFFFAOYSA-N 0 3 246.314 0.800 20 30 BCEDHN C=CCNC(=O)CN1CCCCC[C@H]1CCO ZINC000342067328 538045094 /nfs/dbraw/zinc/04/50/94/538045094.db2.gz SAXOFUANOFNGFM-LBPRGKRZSA-N 0 3 240.347 0.916 20 30 BCEDHN Cc1nc(N2C[C@H](O)[C@@H](N(C)C)C2)ccc1C#N ZINC000292043215 180005072 /nfs/dbraw/zinc/00/50/72/180005072.db2.gz VKLNTPQSBJFHCI-RYUDHWBXSA-N 0 3 246.314 0.373 20 30 BCEDHN CC(C#N)C(=O)N1CCC[C@@H](n2ccnn2)C1 ZINC000425008029 191025532 /nfs/dbraw/zinc/02/55/32/191025532.db2.gz ROMXGBXXDXNSRY-NXEZZACHSA-N 0 3 233.275 0.601 20 30 BCEDHN C=CCCOCCN[C@H](C)CS(=O)(=O)CC ZINC000132343907 191032275 /nfs/dbraw/zinc/03/22/75/191032275.db2.gz COCRZRGRVQUHLN-LLVKDONJSA-N 0 3 249.376 0.992 20 30 BCEDHN CC(C)(C#N)CCN1CCC(O)(CO)CC1 ZINC000313637761 350163677 /nfs/dbraw/zinc/16/36/77/350163677.db2.gz MMNYDWJUBIXLMI-UHFFFAOYSA-N 0 3 226.320 0.745 20 30 BCEDHN CC(C#N)C(=O)N[C@H]1CCC[C@@]1(C)CO ZINC000427010470 191049681 /nfs/dbraw/zinc/04/96/81/191049681.db2.gz ZACCGGRDRPZTPY-YWVKMMECSA-N 0 3 210.277 0.813 20 30 BCEDHN CC(C#N)C(=O)N1CCOC[C@@H]1C1CC1 ZINC000334864870 350184066 /nfs/dbraw/zinc/18/40/66/350184066.db2.gz YNHYYTQMYXEIEU-PSASIEDQSA-N 0 3 208.261 0.783 20 30 BCEDHN COC(=O)CC1(NC(=O)C(C)C#N)CCC1 ZINC000427453972 191076077 /nfs/dbraw/zinc/07/60/77/191076077.db2.gz UXAMKKUROCMXLS-QMMMGPOBSA-N 0 3 224.260 0.748 20 30 BCEDHN C=CCCCCN1C[C@@H](C)O[C@H](C(N)=O)C1 ZINC000563935869 323327600 /nfs/dbraw/zinc/32/76/00/323327600.db2.gz IGJXAAWCEFDIQW-MNOVXSKESA-N 0 3 226.320 0.917 20 30 BCEDHN COCCN(C(=O)C(C)C#N)[C@H]1CCO[C@@H]1C ZINC000427995980 191105683 /nfs/dbraw/zinc/10/56/83/191105683.db2.gz MOQQIHGSYHDZLA-MXWKQRLJSA-N 0 3 240.303 0.798 20 30 BCEDHN CC#CCN(C)C[C@@H](O)CO[C@@H](C)COC ZINC000339755113 350818796 /nfs/dbraw/zinc/81/87/96/350818796.db2.gz WCRCMPPKSYUKJK-NWDGAFQWSA-N 0 3 229.320 0.354 20 30 BCEDHN C=CCNC(=O)CN(CC)C[C@H]1CCOC1 ZINC000052072272 350906601 /nfs/dbraw/zinc/90/66/01/350906601.db2.gz MMXSYFOURMZOES-LLVKDONJSA-N 0 3 226.320 0.647 20 30 BCEDHN C[C@@H](O)CN(CCO)CCC(C)(C)C#N ZINC000336692079 350995873 /nfs/dbraw/zinc/99/58/73/350995873.db2.gz NACPLEVAUSPNFO-SNVBAGLBSA-N 0 3 214.309 0.601 20 30 BCEDHN CC(C#N)C(=O)N[C@H](C)c1cnn(C)c1 ZINC000336699057 351042199 /nfs/dbraw/zinc/04/21/99/351042199.db2.gz OUCIYVDLFIYZDT-HTQZYQBOSA-N 0 3 206.249 0.757 20 30 BCEDHN C=C[C@@H](CO)NCc1cccc2nccn21 ZINC000289937651 351011166 /nfs/dbraw/zinc/01/11/66/351011166.db2.gz UDHGGHZRRWELIZ-JTQLQIEISA-N 0 3 217.272 0.971 20 30 BCEDHN CC[C@H](C#N)C(=O)NCCN1CCCC1 ZINC000054134191 351312266 /nfs/dbraw/zinc/31/22/66/351312266.db2.gz HCPKGPPWOAPXHA-SNVBAGLBSA-N 0 3 209.293 0.748 20 30 BCEDHN CN1CC=C(CNC(=O)C(C)(C)C#N)CC1 ZINC000271875823 351442955 /nfs/dbraw/zinc/44/29/55/351442955.db2.gz MGIBXKFDGZMCPA-UHFFFAOYSA-N 0 3 221.304 0.914 20 30 BCEDHN CNC(=O)[C@H]1CCN(CC2(CC#N)CC2)C1 ZINC000398493283 351557620 /nfs/dbraw/zinc/55/76/20/351557620.db2.gz DDZSZIBSMCLVDU-JTQLQIEISA-N 0 3 221.304 0.748 20 30 BCEDHN CC#CCCNC(=O)CN1CC[C@H](C)C1 ZINC000577767259 366056277 /nfs/dbraw/zinc/05/62/77/366056277.db2.gz WTSYVEMSVIWIBJ-NSHDSACASA-N 0 3 208.305 0.858 20 30 BCEDHN C=CCNC(=O)[C@@]1(COC)CCCCN1 ZINC000637870598 351736353 /nfs/dbraw/zinc/73/63/53/351736353.db2.gz CZHWWVBNPBMFQT-NSHDSACASA-N 0 3 212.293 0.447 20 30 BCEDHN Cn1cc(CN[C@@H]2CC[C@H]2O)cc1C#N ZINC000335282309 180651796 /nfs/dbraw/zinc/65/17/96/180651796.db2.gz RWGHUCFSFBRMKO-GHMZBOCLSA-N 0 3 205.261 0.510 20 30 BCEDHN C#CCN(CC#N)C(=O)[C@@H](CC)N(C)C ZINC000282105013 351923279 /nfs/dbraw/zinc/92/32/79/351923279.db2.gz WJRUDTOWYFZHAF-SNVBAGLBSA-N 0 3 207.277 0.312 20 30 BCEDHN C=CCC[C@@H](O)CN1CCC(O)(COC)CC1 ZINC000340229841 352088206 /nfs/dbraw/zinc/08/82/06/352088206.db2.gz AFEJWYUJCQDGCH-GFCCVEGCSA-N 0 3 243.347 0.787 20 30 BCEDHN C=CCOCCCNC(=O)[C@@H](C)NCC ZINC000638415594 352225989 /nfs/dbraw/zinc/22/59/89/352225989.db2.gz OFLFEAGASIEXAE-SNVBAGLBSA-N 0 3 214.309 0.693 20 30 BCEDHN C=C[C@@H](O)C(=O)N[C@@H](C)C1=CCN(C)CC1 ZINC000613374749 363150394 /nfs/dbraw/zinc/15/03/94/363150394.db2.gz IENYDHWZQASFAD-GXSJLCMTSA-N 0 3 224.304 0.300 20 30 BCEDHN C=CC[C@H]1CCN(C(=O)C[C@H]2CNCCO2)C1 ZINC000638471509 352282410 /nfs/dbraw/zinc/28/24/10/352282410.db2.gz FYAVGVPJYVJHRD-RYUDHWBXSA-N 0 3 238.331 0.790 20 30 BCEDHN C=CCN(C)CCN(CC)C[C@@H](O)COC ZINC000411646602 191202044 /nfs/dbraw/zinc/20/20/44/191202044.db2.gz VTCIMVSARJMJAW-GFCCVEGCSA-N 0 3 230.352 0.433 20 30 BCEDHN C=CCN(C)CCN(CC)CC(=O)N(C)CC ZINC000411642517 191202661 /nfs/dbraw/zinc/20/26/61/191202661.db2.gz NJUKHKIOWGQCNM-UHFFFAOYSA-N 0 3 241.379 0.904 20 30 BCEDHN CC[C@H](C#N)C(=O)NC1CCN(C)CC1 ZINC000044822563 352434194 /nfs/dbraw/zinc/43/41/94/352434194.db2.gz HGJCZVYTPWKGGT-SECBINFHSA-N 0 3 209.293 0.747 20 30 BCEDHN CCC(C#N)C(=O)N(C)C[C@H](C)C(=O)OC ZINC000044827125 352444088 /nfs/dbraw/zinc/44/40/88/352444088.db2.gz BQEGAMKDUGJQON-DTWKUNHWSA-N 0 3 226.276 0.804 20 30 BCEDHN Cn1cnc(CCNCc2cc(C#N)n(C)c2)n1 ZINC000232315578 352619473 /nfs/dbraw/zinc/61/94/73/352619473.db2.gz RXYPMJYAQBMKGH-UHFFFAOYSA-N 0 3 244.302 0.358 20 30 BCEDHN CC#CCN1CCN(C)C[C@H](C(=O)OC)C1 ZINC000411899096 191228092 /nfs/dbraw/zinc/22/80/92/191228092.db2.gz AZGGPZYRJRIJCK-NSHDSACASA-N 0 3 224.304 0.046 20 30 BCEDHN C=C[C@H](C)NCc1ccc(S(N)(=O)=O)cc1 ZINC000638747287 352682188 /nfs/dbraw/zinc/68/21/88/352682188.db2.gz FINKAZSESBQAEX-VIFPVBQESA-N 0 3 240.328 0.998 20 30 BCEDHN CC(C#N)C(=O)N1CCOCC2(CC2)C1 ZINC000334177905 352763793 /nfs/dbraw/zinc/76/37/93/352763793.db2.gz DNOYZXATCCFROV-SECBINFHSA-N 0 3 208.261 0.785 20 30 BCEDHN C=CCN1CC[C@@H](NC(C)(C)COC)C1=O ZINC000336759463 166358191 /nfs/dbraw/zinc/35/81/91/166358191.db2.gz JAKVFKRKYLRXPL-SNVBAGLBSA-N 0 3 226.320 0.788 20 30 BCEDHN CC(C)N1CCN(C(=O)C(C)C#N)CC1=O ZINC000335969751 535189476 /nfs/dbraw/zinc/18/94/76/535189476.db2.gz BZKWKTBGIUYRTK-VIFPVBQESA-N 0 3 223.276 0.225 20 30 BCEDHN CC(C#N)C(=O)NC[C@H]1CCOC[C@H]1C ZINC000342900490 352914861 /nfs/dbraw/zinc/91/48/61/352914861.db2.gz IKQRCKVXZLSUSB-OPRDCNLKSA-N 0 3 210.277 0.935 20 30 BCEDHN C=CCCCN1CC[C@H]2OCC(=O)N[C@H]2C1 ZINC000366795695 352931916 /nfs/dbraw/zinc/93/19/16/352931916.db2.gz IFHUNUVRLSKHDJ-WDEREUQCSA-N 0 3 224.304 0.542 20 30 BCEDHN CC(C#N)C(=O)N[C@@H]1COc2ccccc2C1=O ZINC000342981633 352933024 /nfs/dbraw/zinc/93/30/24/352933024.db2.gz CKFKIDNJCCFGSA-WCBMZHEXSA-N 0 3 244.250 0.906 20 30 BCEDHN C=CCNC(=O)CN[C@H](C)[C@H]1CC1(F)F ZINC000638846838 353027105 /nfs/dbraw/zinc/02/71/05/353027105.db2.gz HSRYTXLVHMSGBI-HTQZYQBOSA-N 0 3 218.247 0.922 20 30 BCEDHN C=CCNC(=O)CNC[C@H](OC)[C@H](C)CC ZINC000638847545 353027609 /nfs/dbraw/zinc/02/76/09/353027609.db2.gz SBKHKSLRCCWNRR-MNOVXSKESA-N 0 3 228.336 0.939 20 30 BCEDHN C=CCNC(=O)CN1CCC[C@H](CO)[C@@H]1C ZINC000412102063 191262473 /nfs/dbraw/zinc/26/24/73/191262473.db2.gz ZDZRXEJMYQWKEC-WDEREUQCSA-N 0 3 226.320 0.381 20 30 BCEDHN CN1CC[C@H](C(=O)N[C@H](C#N)C(C)(C)C)C1 ZINC000334356008 352996298 /nfs/dbraw/zinc/99/62/98/352996298.db2.gz LZUMVGXDBMWKFQ-VHSXEESVSA-N 0 3 223.320 0.993 20 30 BCEDHN CCCNC(=O)CN[C@H]1CC[C@H](C#N)C1 ZINC000336752315 353071292 /nfs/dbraw/zinc/07/12/92/353071292.db2.gz GDWFQMUTFQPGMS-UWVGGRQHSA-N 0 3 209.293 0.794 20 30 BCEDHN CCCNC(=O)CN[C@H]1CC[C@@H](C#N)C1 ZINC000336752317 353071618 /nfs/dbraw/zinc/07/16/18/353071618.db2.gz GDWFQMUTFQPGMS-ZJUUUORDSA-N 0 3 209.293 0.794 20 30 BCEDHN C=C[C@](C)(CCOC)C(=O)NCCN(C)C ZINC000275761188 188093224 /nfs/dbraw/zinc/09/32/24/188093224.db2.gz UXDBPDFOMBRUES-GFCCVEGCSA-N 0 3 228.336 0.893 20 30 BCEDHN C=C(C)CN1CCC(NC(=O)[C@H](C)O)CC1 ZINC000276331651 188093899 /nfs/dbraw/zinc/09/38/99/188093899.db2.gz IQHVYVFFPVAOPX-JTQLQIEISA-N 0 3 226.320 0.524 20 30 BCEDHN CC#CC(=O)N(C)[C@H]1CCN(C)[C@@H](C)C1 ZINC000278749824 188095220 /nfs/dbraw/zinc/09/52/20/188095220.db2.gz FEDWWWMHRGCNAU-QWRGUYRKSA-N 0 3 208.305 0.951 20 30 BCEDHN C=C(Cl)CNC(=O)[C@H](N)C1CCOCC1 ZINC000261577002 188087356 /nfs/dbraw/zinc/08/73/56/188087356.db2.gz KTEGNLDMSYDZJS-SECBINFHSA-N 0 3 232.711 0.609 20 30 BCEDHN C=CCC[C@H](O)CN1CC[C@H](NC(=O)NC)C1 ZINC000330939231 353202232 /nfs/dbraw/zinc/20/22/32/353202232.db2.gz CTQZMSOPCNZTCE-QWRGUYRKSA-N 0 3 241.335 0.521 20 30 BCEDHN CNC(=O)N[C@H]1CCN(CCCOC)C1 ZINC000330939153 353202287 /nfs/dbraw/zinc/20/22/87/353202287.db2.gz CLALYCPELOXESX-VIFPVBQESA-N 0 3 215.297 0.231 20 30 BCEDHN CNC(=O)N[C@@H]1CCN(CCCOC)C1 ZINC000330939152 353202413 /nfs/dbraw/zinc/20/24/13/353202413.db2.gz CLALYCPELOXESX-SECBINFHSA-N 0 3 215.297 0.231 20 30 BCEDHN COC[C@H](CCO)N[C@H]1CC[C@H](C#N)C1 ZINC000336762588 353204565 /nfs/dbraw/zinc/20/45/65/353204565.db2.gz NYJJRZNEUCNJMC-DCAQKATOSA-N 0 3 212.293 0.666 20 30 BCEDHN CCN(CCCO)C(=O)NC[C@@H]1CCCN1C ZINC000330933946 353207125 /nfs/dbraw/zinc/20/71/25/353207125.db2.gz GGKNBUMUYWEACG-NSHDSACASA-N 0 3 243.351 0.699 20 30 BCEDHN Cc1nc(CNC(=O)N(C)CCN(C)C)no1 ZINC000331049205 353213115 /nfs/dbraw/zinc/21/31/15/353213115.db2.gz HIWFLPQQLQRXKE-UHFFFAOYSA-N 0 3 241.295 0.285 20 30 BCEDHN C=C[C@@H](CO)NC(=O)[C@@H]1CCCN1CCC ZINC000331145964 353222583 /nfs/dbraw/zinc/22/25/83/353222583.db2.gz MHEHYZHTWJYTSM-QWRGUYRKSA-N 0 3 226.320 0.524 20 30 BCEDHN C#CCNC(=O)NCCN1CCC(C)CC1 ZINC000077668446 353361105 /nfs/dbraw/zinc/36/11/05/353361105.db2.gz WJLZYISBGMJVQD-UHFFFAOYSA-N 0 3 223.320 0.651 20 30 BCEDHN C=CC[C@H](CC)NC(=O)C(C)S(C)(=O)=O ZINC000281171741 353436452 /nfs/dbraw/zinc/43/64/52/353436452.db2.gz XXWFQFNSGQSBPL-IUCAKERBSA-N 0 3 233.333 0.890 20 30 BCEDHN CC#CC(=O)NCCCN(C)CCOC ZINC000282851224 353490869 /nfs/dbraw/zinc/49/08/69/353490869.db2.gz QGKZSTFGEGNSIM-UHFFFAOYSA-N 0 3 212.293 0.094 20 30 BCEDHN CC#CC(=O)N[C@H]1CN(C2CC2)C[C@H]1C ZINC000283164078 353491752 /nfs/dbraw/zinc/49/17/52/353491752.db2.gz KFXMGSCSJQZHLC-KOLCDFICSA-N 0 3 206.289 0.609 20 30 BCEDHN C#CCCCC(=O)NCCN(C)CCOC ZINC000192027979 353532208 /nfs/dbraw/zinc/53/22/08/353532208.db2.gz PNNUAHNNVNNUCO-UHFFFAOYSA-N 0 3 226.320 0.484 20 30 BCEDHN C=CC[C@@H](CO)CN[C@@H](C)CS(=O)(=O)CC ZINC000336777404 353495756 /nfs/dbraw/zinc/49/57/56/353495756.db2.gz IIYZMDVTTYXTMU-WDEREUQCSA-N 0 3 249.376 0.584 20 30 BCEDHN C=CCNC(=O)CN1CCC[C@@](C)(O)CC1 ZINC000230377357 353496068 /nfs/dbraw/zinc/49/60/68/353496068.db2.gz GJPUHRCBFWNNNL-GFCCVEGCSA-N 0 3 226.320 0.526 20 30 BCEDHN C#CCC(CC#C)C(=O)NC[C@@H]1CCCN1C ZINC000287561542 353579246 /nfs/dbraw/zinc/57/92/46/353579246.db2.gz PCDMWJAAJACDPZ-ZDUSSCGKSA-N 0 3 232.327 0.860 20 30 BCEDHN C#CCN(C(=O)N[C@@H](C)CN(C)C)C1CC1 ZINC000288071652 353592362 /nfs/dbraw/zinc/59/23/62/353592362.db2.gz QXOHZTDINLIHDQ-JTQLQIEISA-N 0 3 223.320 0.744 20 30 BCEDHN C=CCCC[N@@H+]1CCC[C@@]2(C1)NC(=O)[N-]C2=O ZINC000192657895 353561930 /nfs/dbraw/zinc/56/19/30/353561930.db2.gz DONUQXXWAHQZJW-LBPRGKRZSA-N 0 3 237.303 0.627 20 30 BCEDHN C=CCCC[N@H+]1CCC[C@@]2(C1)NC(=O)[N-]C2=O ZINC000192657895 353561931 /nfs/dbraw/zinc/56/19/31/353561931.db2.gz DONUQXXWAHQZJW-LBPRGKRZSA-N 0 3 237.303 0.627 20 30 BCEDHN C=CCN1CCC(NC(=O)c2cncn2C)CC1 ZINC000289650413 353624379 /nfs/dbraw/zinc/62/43/79/353624379.db2.gz XZXKVDGGKSKGBG-UHFFFAOYSA-N 0 3 248.330 0.800 20 30 BCEDHN C=C[C@@](C)(O)CC(=O)NCCN(C)C1CC1 ZINC000290182398 353651505 /nfs/dbraw/zinc/65/15/05/353651505.db2.gz PSBGXQPBCLUGDP-GFCCVEGCSA-N 0 3 226.320 0.524 20 30 BCEDHN C=CCN1CCC(NC(=O)c2ncn(C)n2)CC1 ZINC000290249517 353652024 /nfs/dbraw/zinc/65/20/24/353652024.db2.gz MXVRMZWNIUHORQ-UHFFFAOYSA-N 0 3 249.318 0.195 20 30 BCEDHN C#CCC[NH+]1CCC(c2nc(=O)[n-][nH]2)CC1 ZINC000289159275 353619079 /nfs/dbraw/zinc/61/90/79/353619079.db2.gz DMCZTJNXSNDXDJ-UHFFFAOYSA-N 0 3 220.276 0.301 20 30 BCEDHN C#C[C@H](C)NC(=O)C12CCCN1CCC2 ZINC000290843873 353674116 /nfs/dbraw/zinc/67/41/16/353674116.db2.gz YEIGTEROPBEWSG-JTQLQIEISA-N 0 3 206.289 0.753 20 30 BCEDHN C#C[C@H](NC(=O)N[C@@H](C)CN(C)C)C(C)C ZINC000291314675 353686226 /nfs/dbraw/zinc/68/62/26/353686226.db2.gz QVVKDZKFMBTSTI-QWRGUYRKSA-N 0 3 225.336 0.894 20 30 BCEDHN C#C[C@H](C)NC(=O)CC1CCN(C)CC1 ZINC000291488889 353694152 /nfs/dbraw/zinc/69/41/52/353694152.db2.gz BAPJIUYMMXAPMP-JTQLQIEISA-N 0 3 208.305 0.856 20 30 BCEDHN C#CCN(C)C(=O)N[C@@H](C)C1=CCN(C)CC1 ZINC000292799817 353724620 /nfs/dbraw/zinc/72/46/20/353724620.db2.gz CRUKDBVCAOWAPY-NSHDSACASA-N 0 3 235.331 0.911 20 30 BCEDHN C=CCOCCN1CCC(CC(N)=O)CC1 ZINC000293568278 353748853 /nfs/dbraw/zinc/74/88/53/353748853.db2.gz SMSSWVZKONTXMZ-UHFFFAOYSA-N 0 3 226.320 0.776 20 30 BCEDHN C#CCCCC(=O)NCCCN(C)CC#C ZINC000293971029 353765617 /nfs/dbraw/zinc/76/56/17/353765617.db2.gz LYQXVUHRWBXINH-UHFFFAOYSA-N 0 3 220.316 0.861 20 30 BCEDHN CN1CCC(C(=O)N[C@H](C#N)C2CC2)CC1 ZINC000345449169 353826180 /nfs/dbraw/zinc/82/61/80/353826180.db2.gz OMMJUHJBLCFAKE-LLVKDONJSA-N 0 3 221.304 0.747 20 30 BCEDHN C#CCN(C)CCCNc1ccc2nncn2n1 ZINC000294839397 353790124 /nfs/dbraw/zinc/79/01/24/353790124.db2.gz AXNLHMCCOXQSHL-UHFFFAOYSA-N 0 3 244.302 0.491 20 30 BCEDHN C#CCO[C@H](C)C(=O)NC[C@H]1CCCN1C ZINC000294862532 353791743 /nfs/dbraw/zinc/79/17/43/353791743.db2.gz AYGYJJFIZNIZJS-GHMZBOCLSA-N 0 3 224.304 0.235 20 30 BCEDHN C#CCN(C)CCCNC(=O)Nc1cnn(C)c1 ZINC000297290987 353848093 /nfs/dbraw/zinc/84/80/93/353848093.db2.gz LRTHACVALJHWKM-UHFFFAOYSA-N 0 3 249.318 0.497 20 30 BCEDHN CN(CCN1CCCC1)C(=O)CSCC#N ZINC000343485641 353906654 /nfs/dbraw/zinc/90/66/54/353906654.db2.gz ZMXWLYGEJFQWFR-UHFFFAOYSA-N 0 3 241.360 0.797 20 30 BCEDHN CN1CCC[C@@H]1CNC(=O)NCCCC#N ZINC000343824240 354015225 /nfs/dbraw/zinc/01/52/25/354015225.db2.gz AWDHYJJPRDAXOE-SNVBAGLBSA-N 0 3 224.308 0.684 20 30 BCEDHN CC#CCNC(=O)N[C@H]1CCCN(C)[C@H]1C ZINC000343927810 354045250 /nfs/dbraw/zinc/04/52/50/354045250.db2.gz JVKJDFRAOCFLMN-QWRGUYRKSA-N 0 3 223.320 0.792 20 30 BCEDHN N#CCCCNC(=O)N[C@H]1CCN(C2CC2)C1 ZINC000343932195 354045956 /nfs/dbraw/zinc/04/59/56/354045956.db2.gz UIFXYCPYJCIDIE-JTQLQIEISA-N 0 3 236.319 0.826 20 30 BCEDHN CC(C#N)C(=O)N(CCO)CC(F)F ZINC000231317329 363342009 /nfs/dbraw/zinc/34/20/09/363342009.db2.gz LMLDNULSRHIPGW-ZCFIWIBFSA-N 0 3 206.192 0.232 20 30 BCEDHN C[C@]1(NCC(=O)NCC#N)CCO[C@@H]1C1CC1 ZINC000344368032 354244200 /nfs/dbraw/zinc/24/42/00/354244200.db2.gz XKVONHCKVYAFGE-NEPJUHHUSA-N 0 3 237.303 0.173 20 30 BCEDHN C=C(C)C[C@@H](C)C(=O)NC[C@]1(O)CCN(C)C1 ZINC000344385110 354257591 /nfs/dbraw/zinc/25/75/91/354257591.db2.gz IYQCPSODZPOPJD-DGCLKSJQSA-N 0 3 240.347 0.772 20 30 BCEDHN CCN(C)C(=O)[C@H](C)NC(=O)C(C)C#N ZINC000231861001 363356524 /nfs/dbraw/zinc/35/65/24/363356524.db2.gz VCYMKEQZQATICP-YUMQZZPRSA-N 0 3 211.265 0.129 20 30 BCEDHN CCN(C)C(=O)[C@@H](C)NC(=O)C(C)C#N ZINC000231860999 363356565 /nfs/dbraw/zinc/35/65/65/363356565.db2.gz VCYMKEQZQATICP-JGVFFNPUSA-N 0 3 211.265 0.129 20 30 BCEDHN C[C@H](C#N)C(=O)N[C@H]1C[C@H](C)N(C2CC2)C1 ZINC000331756537 134001636 /nfs/dbraw/zinc/00/16/36/134001636.db2.gz IXBNZZCHENLEMA-UTLUCORTSA-N 0 3 221.304 0.887 20 30 BCEDHN C[C@@H](C(=O)NCC#CCO)N1CCCCCC1 ZINC000332058497 134003743 /nfs/dbraw/zinc/00/37/43/134003743.db2.gz XXOADYCKDNWRPM-LBPRGKRZSA-N 0 3 238.331 0.363 20 30 BCEDHN N#C[C@H]1CC[C@@H](NC(=O)[C@H](N)C2CCC2)C1 ZINC000332057453 134003790 /nfs/dbraw/zinc/00/37/90/134003790.db2.gz WHXJDSCKMHXUHD-JMJZKYOTSA-N 0 3 221.304 0.922 20 30 BCEDHN N#Cc1ccc(CNCC2(CO)COC2)s1 ZINC000336661079 181108375 /nfs/dbraw/zinc/10/83/75/181108375.db2.gz BLUOCEASEDBLMV-UHFFFAOYSA-N 0 3 238.312 0.718 20 30 BCEDHN N#Cc1ccc(CNCCN2CCCOCC2)o1 ZINC000289373724 181108592 /nfs/dbraw/zinc/10/85/92/181108592.db2.gz BNJAOGVDTLQMKW-UHFFFAOYSA-N 0 3 249.314 0.963 20 30 BCEDHN N#Cc1ccc(CN2CC[C@H](C(N)=O)C2)s1 ZINC000157186687 181105443 /nfs/dbraw/zinc/10/54/43/181105443.db2.gz RDCVICBSTSWOHV-QMMMGPOBSA-N 0 3 235.312 0.927 20 30 BCEDHN 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/nfs/dbraw/zinc/72/10/22/584721022.db2.gz IWOIFEDXBKGMRA-RYUDHWBXSA-N 0 3 248.330 0.900 20 30 BCEDHN C=CCS(=O)(=O)CCN[C@@H]1CCC[C@@H]1OC ZINC000903147628 584732332 /nfs/dbraw/zinc/73/23/32/584732332.db2.gz LUZPKPPZADAESI-MNOVXSKESA-N 0 3 247.360 0.744 20 30 BCEDHN N#Cc1sccc1S(=O)(=O)[N-]CCC[NH3+] ZINC000903479836 584778288 /nfs/dbraw/zinc/77/82/88/584778288.db2.gz IBIWYQXENCHEOS-UHFFFAOYSA-N 0 3 245.329 0.247 20 30 BCEDHN N#C[C@H]1CCCN(C[C@@H]2CCC3(CNC3)O2)C1 ZINC000903563703 584782263 /nfs/dbraw/zinc/78/22/63/584782263.db2.gz JXXKJXCWNKFLQJ-NEPJUHHUSA-N 0 3 235.331 0.743 20 30 BCEDHN C#CCN1CCC[C@H]1C(=O)NC[C@@H](C)N(C)C ZINC000730276038 584898018 /nfs/dbraw/zinc/89/80/18/584898018.db2.gz FKVZNHJIVTYOOY-NEPJUHHUSA-N 0 3 237.347 0.150 20 30 BCEDHN C[C@H](CO)N(C)N=C1CCN(C)[C@@H](C)C1 ZINC000842541399 584901841 /nfs/dbraw/zinc/90/18/41/584901841.db2.gz RIMNBQYOMRCOGV-VHSXEESVSA-N 0 3 213.325 0.769 20 30 BCEDHN C[C@@H](CO)N(C)N=C1CCN(C)[C@H](C)C1 ZINC000842541400 584901849 /nfs/dbraw/zinc/90/18/49/584901849.db2.gz RIMNBQYOMRCOGV-ZJUUUORDSA-N 0 3 213.325 0.769 20 30 BCEDHN CCN(CCC(=O)NC)C(=O)C(C)C#N ZINC000888264258 584901981 /nfs/dbraw/zinc/90/19/81/584901981.db2.gz HVWFBMIYXZQUFH-QMMMGPOBSA-N 0 3 211.265 0.131 20 30 BCEDHN C#CCCCCNC(=S)NCCN(C)C ZINC000758432686 584905792 /nfs/dbraw/zinc/90/57/92/584905792.db2.gz AEBKGPCNEIMQHN-UHFFFAOYSA-N 0 3 227.377 0.816 20 30 BCEDHN C#CCNC(=O)CCNCc1cnn(CC)c1 ZINC000732569382 584938813 /nfs/dbraw/zinc/93/88/13/584938813.db2.gz CPAMWKDSXVVDEZ-UHFFFAOYSA-N 0 3 234.303 0.132 20 30 BCEDHN CNC(=O)C(C#N)C(=O)C1CCSCC1 ZINC000733052479 584942543 /nfs/dbraw/zinc/94/25/43/584942543.db2.gz KPBDLNBJJPAKFM-MRVPVSSYSA-N 0 3 226.301 0.584 20 30 BCEDHN C=CCN(C(=O)C(C)S(C)(=O)=O)C(C)C ZINC000733094864 584943222 /nfs/dbraw/zinc/94/32/22/584943222.db2.gz ONQAQCHISFVXDM-VIFPVBQESA-N 0 3 233.333 0.843 20 30 BCEDHN C=CCN(C(=O)C(C)S(C)(=O)=O)C(C)C ZINC000733094863 584943247 /nfs/dbraw/zinc/94/32/47/584943247.db2.gz ONQAQCHISFVXDM-SECBINFHSA-N 0 3 233.333 0.843 20 30 BCEDHN C#CCNC(=O)CN1CCCC[C@@H]1[C@H](O)CC ZINC000733997646 584956301 /nfs/dbraw/zinc/95/63/01/584956301.db2.gz SZCVZSPQUFYLMK-VXGBXAGGSA-N 0 3 238.331 0.361 20 30 BCEDHN CNC(=O)C(C#N)C(=O)C[C@H](C)n1cccc1 ZINC000735206961 584974261 /nfs/dbraw/zinc/97/42/61/584974261.db2.gz NVHUUICHBHVSQB-UWVGGRQHSA-N 0 3 233.271 0.894 20 30 BCEDHN CNC(=O)C(C#N)C(=O)C[C@@H](C)n1cccc1 ZINC000735206956 584974301 /nfs/dbraw/zinc/97/43/01/584974301.db2.gz NVHUUICHBHVSQB-NXEZZACHSA-N 0 3 233.271 0.894 20 30 BCEDHN CN(Cc1ccccc1)C[C@@H](O)CNCCC#N ZINC000819270164 585000735 /nfs/dbraw/zinc/00/07/35/585000735.db2.gz UXWDSZHCYPITQK-AWEZNQCLSA-N 0 3 247.342 0.983 20 30 BCEDHN CC(C#N)C(=O)NCc1cnn(CCF)c1 ZINC000888322583 585002312 /nfs/dbraw/zinc/00/23/12/585002312.db2.gz BFLREFVRITZLFX-MRVPVSSYSA-N 0 3 224.239 0.628 20 30 BCEDHN CC(C#N)C(=O)NC[C@H](O)c1ccco1 ZINC000736668675 585008966 /nfs/dbraw/zinc/00/89/66/585008966.db2.gz AUDGDYSXGFOQTI-SFYZADRCSA-N 0 3 208.217 0.589 20 30 BCEDHN CC(C#N)C(=O)NCCNc1ccc(C#N)cn1 ZINC000736669106 585009038 /nfs/dbraw/zinc/00/90/38/585009038.db2.gz VMLJIALYYVKEMI-SECBINFHSA-N 0 3 243.270 0.641 20 30 BCEDHN CC(C#N)C(=O)NCCS(=O)(=O)C(C)(C)C ZINC000736680831 585009465 /nfs/dbraw/zinc/00/94/65/585009465.db2.gz XIQVKVCHVUYWMU-MRVPVSSYSA-N 0 3 246.332 0.476 20 30 BCEDHN CC(C#N)C(=O)N1CCC[C@@H]1C1OCCO1 ZINC000888432614 585024222 /nfs/dbraw/zinc/02/42/22/585024222.db2.gz CZMLUIWRIJBKPT-DTWKUNHWSA-N 0 3 224.260 0.510 20 30 BCEDHN CC(C#N)C(=O)N1CCC[C@H]1C1OCCO1 ZINC000888432613 585024238 /nfs/dbraw/zinc/02/42/38/585024238.db2.gz CZMLUIWRIJBKPT-BDAKNGLRSA-N 0 3 224.260 0.510 20 30 BCEDHN C#CCN(C)CCCNC(=O)N1CC[C@@H]1C ZINC000838624225 585063896 /nfs/dbraw/zinc/06/38/96/585063896.db2.gz NFGXFVVGRXJCAE-NSHDSACASA-N 0 3 223.320 0.745 20 30 BCEDHN C=CCONC(=O)NCC1(N(C)C)CCC1 ZINC000838709957 585066388 /nfs/dbraw/zinc/06/63/88/585066388.db2.gz QTSKQURUOYKPBM-UHFFFAOYSA-N 0 3 227.308 0.888 20 30 BCEDHN C=CCONC(=O)N1CC[C@@]2(CCN(C)C2)C1 ZINC000838713895 585067343 /nfs/dbraw/zinc/06/73/43/585067343.db2.gz VMNHJTQOTAYDMW-GFCCVEGCSA-N 0 3 239.319 0.841 20 30 BCEDHN C#CCC[C@H](C)OC(=O)C1CCN(C)C1=O ZINC000839041748 585090028 /nfs/dbraw/zinc/09/00/28/585090028.db2.gz GYGZRMRABJFTOR-UWVGGRQHSA-N 0 3 223.272 0.810 20 30 BCEDHN C#Cc1ccc(CN2C[C@H](O)[C@H](CO)C2)cc1 ZINC000839166995 585095403 /nfs/dbraw/zinc/09/54/03/585095403.db2.gz VFQGCKCQJCPWAQ-KBPBESRZSA-N 0 3 231.295 0.453 20 30 BCEDHN FC(F)CNN=C1CN2CCC1CC2 ZINC000740617557 585103573 /nfs/dbraw/zinc/10/35/73/585103573.db2.gz WPDUGLIUBYGAGH-UHFFFAOYSA-N 0 3 203.236 0.923 20 30 BCEDHN C#CCCCNC(=S)NCCN(C)C ZINC000743010480 585132867 /nfs/dbraw/zinc/13/28/67/585132867.db2.gz DFMUDMLDJJUQDR-UHFFFAOYSA-N 0 3 213.350 0.426 20 30 BCEDHN CC1(C)C(N=NC(=N)N)[C@@H]2CCCO[C@H]21 ZINC000743417216 585136505 /nfs/dbraw/zinc/13/65/05/585136505.db2.gz GFQDFSFGYDIAGD-POYBYMJQSA-N 0 3 210.281 0.660 20 30 BCEDHN C#CCCN1CCC(NC(=O)c2cnc[nH]2)CC1 ZINC000743493124 585137401 /nfs/dbraw/zinc/13/74/01/585137401.db2.gz HUACEDVYTXQJJE-UHFFFAOYSA-N 0 3 246.314 0.627 20 30 BCEDHN CC(C#N)C(=O)NC[C@@](C)(O)c1ccco1 ZINC000743651822 585138330 /nfs/dbraw/zinc/13/83/30/585138330.db2.gz UEJAKEZFNAUATR-LDYMZIIASA-N 0 3 222.244 0.763 20 30 BCEDHN CNC(=O)C(C#N)C(=O)[C@@H](C)c1ccco1 ZINC000744034628 585142185 /nfs/dbraw/zinc/14/21/85/585142185.db2.gz DJEUTYCLWLYNBZ-JGVFFNPUSA-N 0 3 220.228 0.838 20 30 BCEDHN C#CCCNC(=O)NC[C@H]1CCCN1CC ZINC000745839688 585160829 /nfs/dbraw/zinc/16/08/29/585160829.db2.gz LCVMCXIBAXUZFQ-LLVKDONJSA-N 0 3 223.320 0.793 20 30 BCEDHN C#CCCNC(=O)NC[C@@H]1CCCN1CC ZINC000745839689 585160964 /nfs/dbraw/zinc/16/09/64/585160964.db2.gz LCVMCXIBAXUZFQ-NSHDSACASA-N 0 3 223.320 0.793 20 30 BCEDHN C#CCCNC(=O)N[C@@H]1CCN(C)[C@@H](C)C1 ZINC000745858975 585161168 /nfs/dbraw/zinc/16/11/68/585161168.db2.gz VSMHOIDNDUUNIN-WDEREUQCSA-N 0 3 223.320 0.792 20 30 BCEDHN CNC(=O)C1(NC(=O)C(C)C#N)CCCC1 ZINC000746197919 585165049 /nfs/dbraw/zinc/16/50/49/585165049.db2.gz RHPBQMUGBAHWRR-QMMMGPOBSA-N 0 3 223.276 0.321 20 30 BCEDHN C#CCCNC(=O)CN1[C@H](C)CC[C@H]1C ZINC000746261117 585166558 /nfs/dbraw/zinc/16/65/58/585166558.db2.gz SYMDWTMPIYHRKN-GHMZBOCLSA-N 0 3 208.305 0.999 20 30 BCEDHN C=CCNC(=O)C(C#N)C(=O)CCCCOC ZINC000747018666 585174230 /nfs/dbraw/zinc/17/42/30/585174230.db2.gz RFZQYGNAPFLNQJ-SNVBAGLBSA-N 0 3 238.287 0.814 20 30 BCEDHN COc1ccc2c(c1)OCC2=NNC(=N)N ZINC000749158566 585200146 /nfs/dbraw/zinc/20/01/46/585200146.db2.gz QHWRKSNJDVGGTH-UHFFFAOYSA-N 0 3 220.232 0.275 20 30 BCEDHN CC(C#N)C(=O)NC1CCC(C)(O)CC1 ZINC000749461559 585202299 /nfs/dbraw/zinc/20/22/99/585202299.db2.gz PJXCVPDZGGTBCY-FKTRJACZSA-N 0 3 210.277 0.956 20 30 BCEDHN C#CCNC(=O)NCCN1CCC(OC)CC1 ZINC000751030832 585223766 /nfs/dbraw/zinc/22/37/66/585223766.db2.gz SPIKKVINRRQKFL-UHFFFAOYSA-N 0 3 239.319 0.030 20 30 BCEDHN C=CCNC(=O)C(C#N)C(=O)CCOCC ZINC000751827042 585237261 /nfs/dbraw/zinc/23/72/61/585237261.db2.gz PCUBAXKBMIAELW-SECBINFHSA-N 0 3 224.260 0.424 20 30 BCEDHN C[C@@H](CO)NN=Cc1ccc2c(c1)CCN2C ZINC000752733654 585249311 /nfs/dbraw/zinc/24/93/11/585249311.db2.gz YLGSHFQPBUVXLD-JTQLQIEISA-N 0 3 233.315 0.983 20 30 BCEDHN C=C(C)[C@@H](CO)N1CCC2(CC1)OCCO2 ZINC000752857456 585250696 /nfs/dbraw/zinc/25/06/96/585250696.db2.gz VKJOSFAIZNPHFD-LLVKDONJSA-N 0 3 227.304 0.762 20 30 BCEDHN C#CCCN1CCN([C@@H](CC)CO)CC1 ZINC000752858937 585250972 /nfs/dbraw/zinc/25/09/72/585250972.db2.gz ZWDLEYQXHSZVKU-LBPRGKRZSA-N 0 3 210.321 0.398 20 30 BCEDHN C#CCOCCNC(=O)CN1[C@H](C)CC[C@@H]1C ZINC000753227840 585255657 /nfs/dbraw/zinc/25/56/57/585255657.db2.gz PHBKHRVCRJFBRD-TXEJJXNPSA-N 0 3 238.331 0.625 20 30 BCEDHN CC(C)N(CCS(C)(=O)=O)C(=O)C(C)C#N ZINC000753757364 585268161 /nfs/dbraw/zinc/26/81/61/585268161.db2.gz XBENKDVYCQVZGJ-SECBINFHSA-N 0 3 246.332 0.428 20 30 BCEDHN C#CC(=O)N1CCN(c2ccncc2)CC1 ZINC000753901182 585271715 /nfs/dbraw/zinc/27/17/15/585271715.db2.gz YJWNKLHEISSGNF-UHFFFAOYSA-N 0 3 215.256 0.363 20 30 BCEDHN C#CC(=O)NC[C@@H](C)N1CCC[C@H](C)C1 ZINC000753938323 585272468 /nfs/dbraw/zinc/27/24/68/585272468.db2.gz AKBLMDWDWRAZOE-WDEREUQCSA-N 0 3 208.305 0.856 20 30 BCEDHN Cn1cc(C=NNC2=N[C@@H]3CCCC[C@H]3N2)cn1 ZINC000753935342 585272535 /nfs/dbraw/zinc/27/25/35/585272535.db2.gz NRSHONWQTSVOPR-GHMZBOCLSA-N 0 3 246.318 0.614 20 30 BCEDHN C#CC(=O)N[C@@H](C)CN1CCC[C@H](C)C1 ZINC000753957369 585273430 /nfs/dbraw/zinc/27/34/30/585273430.db2.gz QIAADCMIJVTYFX-QWRGUYRKSA-N 0 3 208.305 0.856 20 30 BCEDHN C#CC(=O)NCc1ccccc1OCCN(C)C ZINC000753981987 585274088 /nfs/dbraw/zinc/27/40/88/585274088.db2.gz OYPDHWHZDFNEGZ-UHFFFAOYSA-N 0 3 246.310 0.876 20 30 BCEDHN C#CC(=O)Nc1cnn(CCN(C)C)c1 ZINC000753998825 585274686 /nfs/dbraw/zinc/27/46/86/585274686.db2.gz LRNYFXAJMSICIZ-UHFFFAOYSA-N 0 3 206.249 0.016 20 30 BCEDHN C#CC(=O)NCc1ccc(OCCN(C)C)cc1 ZINC000754001471 585274819 /nfs/dbraw/zinc/27/48/19/585274819.db2.gz XHMTXRSETWZZPO-UHFFFAOYSA-N 0 3 246.310 0.876 20 30 BCEDHN C#CC(=O)NC1CCN(CC(=C)C)CC1 ZINC000754023766 585275521 /nfs/dbraw/zinc/27/55/21/585275521.db2.gz OPMZNAJUUSNHPE-UHFFFAOYSA-N 0 3 206.289 0.776 20 30 BCEDHN C#CC(=O)N(CCN(C)C)Cc1ccco1 ZINC000754068159 585277046 /nfs/dbraw/zinc/27/70/46/585277046.db2.gz DDJAIUGXHRSPAR-UHFFFAOYSA-N 0 3 220.272 0.803 20 30 BCEDHN C#CCOCCC(=O)NC[C@@H](C)N(C)C ZINC000755485958 585300453 /nfs/dbraw/zinc/30/04/53/585300453.db2.gz RNNFJNLJNHFSIY-SNVBAGLBSA-N 0 3 212.293 0.093 20 30 BCEDHN COc1cc2c(c(C=NNC(=N)N)c1)O[C@@H](C)C2 ZINC000755631810 585302750 /nfs/dbraw/zinc/30/27/50/585302750.db2.gz AARYSCAQWYTEAJ-ZETCQYMHSA-N 0 3 248.286 0.836 20 30 BCEDHN C[C@H]1CN(C2CC2)CC1=Nn1cnnc1 ZINC000755873717 585308900 /nfs/dbraw/zinc/30/89/00/585308900.db2.gz LCJICXSNYFWYNV-QMMMGPOBSA-N 0 3 205.265 0.596 20 30 BCEDHN C#CCOCCC(=O)N[C@@H]1CN(CC)C[C@H]1C ZINC000755963058 585311472 /nfs/dbraw/zinc/31/14/72/585311472.db2.gz SDHUISAZKFOJNZ-VXGBXAGGSA-N 0 3 238.331 0.483 20 30 BCEDHN CC(C)[C@H]1CCN(CC(=O)NCCC#N)C1 ZINC000755995239 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238.331 0.579 20 30 BCEDHN C#CCNC(=O)CN1CC(C)(C)C[C@H]1C ZINC000839660776 585334265 /nfs/dbraw/zinc/33/42/65/585334265.db2.gz OMRSXRKBPXKRIC-SNVBAGLBSA-N 0 3 208.305 0.856 20 30 BCEDHN CCOC(=O)[C@H]1CCC(N=NC(=N)N)C[C@H]1C ZINC000758097731 585349025 /nfs/dbraw/zinc/34/90/25/585349025.db2.gz HPXLZOLIXWASDB-APPZFPTMSA-N 0 3 240.307 0.825 20 30 BCEDHN C#CCNC(=S)NC1CCN(CC)CC1 ZINC000758184813 585351256 /nfs/dbraw/zinc/35/12/56/585351256.db2.gz NTNBRXHHPGLORU-UHFFFAOYSA-N 0 3 225.361 0.568 20 30 BCEDHN C#CCNC(=S)NC[C@H](C)N1CCCC1 ZINC000758187421 585351439 /nfs/dbraw/zinc/35/14/39/585351439.db2.gz AICHUSLHPIKXJB-JTQLQIEISA-N 0 3 225.361 0.568 20 30 BCEDHN C#CCNC(=S)NC[C@@H](C)N1CCCCC1 ZINC000758203183 585351968 /nfs/dbraw/zinc/35/19/68/585351968.db2.gz JZRFJEMRUFSAPC-LLVKDONJSA-N 0 3 239.388 0.958 20 30 BCEDHN C#CCNC(=S)N1CC[C@H](N2CCCC2)C1 ZINC000758218383 585352108 /nfs/dbraw/zinc/35/21/08/585352108.db2.gz WQRWLIVGTUIFEK-NSHDSACASA-N 0 3 237.372 0.664 20 30 BCEDHN C#CCNC(=S)N[C@@H]1CCN(C)[C@@H](C)C1 ZINC000758248216 585352828 /nfs/dbraw/zinc/35/28/28/585352828.db2.gz UOSRUYWQPXQIGD-VHSXEESVSA-N 0 3 225.361 0.566 20 30 BCEDHN N=C(N)NN=Cc1ccc(N2CCCC2)nc1 ZINC000758355584 585354507 /nfs/dbraw/zinc/35/45/07/585354507.db2.gz WSXMBRMKRDYTFQ-UHFFFAOYSA-N 0 3 232.291 0.499 20 30 BCEDHN CNC(=O)C(C#N)C(=O)CCc1cccnc1 ZINC000759215794 585365774 /nfs/dbraw/zinc/36/57/74/585365774.db2.gz HXVCZMNPDLPICM-SNVBAGLBSA-N 0 3 231.255 0.469 20 30 BCEDHN CCOC(=O)[C@@H]1CCC(N=NC(=N)N)[C@@H](C)C1 ZINC000761256006 585412989 /nfs/dbraw/zinc/41/29/89/585412989.db2.gz XLJGOTNNFHVDSL-JGVFFNPUSA-N 0 3 240.307 0.825 20 30 BCEDHN CCOC(=O)[C@@H]1CCC(N=NC(=N)N)[C@H](C)C1 ZINC000761256004 585413048 /nfs/dbraw/zinc/41/30/48/585413048.db2.gz XLJGOTNNFHVDSL-HTQZYQBOSA-N 0 3 240.307 0.825 20 30 BCEDHN Cn1cnc2cc(C=NNC(=N)N)ccc21 ZINC000761251154 585413072 /nfs/dbraw/zinc/41/30/72/585413072.db2.gz BAAFPCLJWPADPO-UHFFFAOYSA-N 0 3 216.248 0.390 20 30 BCEDHN C[C@@H]1CC(N=Nc2ncnc3[nH]cnc32)CN1C ZINC000761812415 585419346 /nfs/dbraw/zinc/41/93/46/585419346.db2.gz PJVDMWQNVBWULC-SSDOTTSWSA-N 0 3 245.290 0.845 20 30 BCEDHN CN1CCC(=NNC2=N[C@H]3CCCC[C@@H]3N2)C1=O ZINC000761828134 585419420 /nfs/dbraw/zinc/41/94/20/585419420.db2.gz LYPQPWRQCMRVMK-IUCAKERBSA-N 0 3 249.318 0.065 20 30 BCEDHN CN1CCC(=NNC2=N[C@@H]3CCCC[C@@H]3N2)C1=O ZINC000761828133 585419622 /nfs/dbraw/zinc/41/96/22/585419622.db2.gz LYPQPWRQCMRVMK-DTORHVGOSA-N 0 3 249.318 0.065 20 30 BCEDHN CNC(=O)C(C#N)C(=O)[C@@H]1CCSC1 ZINC000762067551 585425519 /nfs/dbraw/zinc/42/55/19/585425519.db2.gz IHUDIZJKZIREHJ-RNFRBKRXSA-N 0 3 212.274 0.194 20 30 BCEDHN N#CC(C(=O)NC1CC1)C(=O)[C@H]1CCSC1 ZINC000762069379 585425544 /nfs/dbraw/zinc/42/55/44/585425544.db2.gz QLTNJKODDMRRDZ-CBAPKCEASA-N 0 3 238.312 0.727 20 30 BCEDHN CNC(=O)C(C#N)C(=O)[C@@H]1CCSC1 ZINC000762067553 585425580 /nfs/dbraw/zinc/42/55/80/585425580.db2.gz IHUDIZJKZIREHJ-RQJHMYQMSA-N 0 3 212.274 0.194 20 30 BCEDHN CC(C#N)C(=O)NCCc1ccc(O)c(O)c1 ZINC000762262362 585430381 /nfs/dbraw/zinc/43/03/81/585430381.db2.gz YDMPTFMLDPWUFG-MRVPVSSYSA-N 0 3 234.255 0.916 20 30 BCEDHN C=C(CN(C)C)C(=O)N1CCN(CC)CC1 ZINC000763876618 585455938 /nfs/dbraw/zinc/45/59/38/585455938.db2.gz VRXUWCSMOPMGFB-UHFFFAOYSA-N 0 3 225.336 0.268 20 30 BCEDHN C=C(CN(C)C)C(=O)NCCCOCC ZINC000763917617 585457005 /nfs/dbraw/zinc/45/70/05/585457005.db2.gz ADSBQIGCXWBKQJ-UHFFFAOYSA-N 0 3 214.309 0.647 20 30 BCEDHN C=C(CN(C)C)C(=O)NCc1ccnc(C)n1 ZINC000764408299 585463890 /nfs/dbraw/zinc/46/38/90/585463890.db2.gz KBDSZJLTDPJLDJ-UHFFFAOYSA-N 0 3 234.303 0.519 20 30 BCEDHN C=C(CN(C)C)C(=O)N(C)CCOC ZINC000764441791 585465636 /nfs/dbraw/zinc/46/56/36/585465636.db2.gz JOEMFPJVOVTGDC-UHFFFAOYSA-N 0 3 200.282 0.209 20 30 BCEDHN C=C(CN(C)C)C(=O)NC[C@](C)(O)CC ZINC000764575344 585468224 /nfs/dbraw/zinc/46/82/24/585468224.db2.gz JYSXYMGKDRBBCQ-LLVKDONJSA-N 0 3 214.309 0.381 20 30 BCEDHN C=C(CN(C)C)C(=O)NC[C@@H](O)c1ccccc1 ZINC000764627973 585469454 /nfs/dbraw/zinc/46/94/54/585469454.db2.gz GBMXSEMBJNYONV-CYBMUJFWSA-N 0 3 248.326 0.954 20 30 BCEDHN C=C(CN(C)C)C(=O)N1CCOCC12CCC2 ZINC000764628671 585469528 /nfs/dbraw/zinc/46/95/28/585469528.db2.gz WHQUMQDNOWGXND-UHFFFAOYSA-N 0 3 238.331 0.886 20 30 BCEDHN CC(=O)O[C@H]1CCCN(C(=O)C(C)C#N)C1 ZINC000765065251 585480593 /nfs/dbraw/zinc/48/05/93/585480593.db2.gz ISGFDJSUCYYOMG-SCZZXKLOSA-N 0 3 224.260 0.700 20 30 BCEDHN CCc1cnccc1C(C)=NNC(=N)N ZINC000765572640 585489992 /nfs/dbraw/zinc/48/99/92/585489992.db2.gz MFVRLAZMFCVGFX-UHFFFAOYSA-N 0 3 205.265 0.851 20 30 BCEDHN C#CCCCN1CCC(S(=O)(=O)NC)CC1 ZINC000766901096 585510406 /nfs/dbraw/zinc/51/04/06/585510406.db2.gz LFTTXGCRMJSNEZ-UHFFFAOYSA-N 0 3 244.360 0.413 20 30 BCEDHN C#CCCCN1CCC[C@@H](S(=O)(=O)NC)C1 ZINC000766918330 585511613 /nfs/dbraw/zinc/51/16/13/585511613.db2.gz JVFLSCLAYFFKMA-LLVKDONJSA-N 0 3 244.360 0.413 20 30 BCEDHN C#CCCCN1CCN(C(C)(C)CO)CC1 ZINC000766922722 585511845 /nfs/dbraw/zinc/51/18/45/585511845.db2.gz XJAJDIDABXSRKL-UHFFFAOYSA-N 0 3 224.348 0.788 20 30 BCEDHN C#C[C@@H](C)NC(=O)[C@@H]1CCCN1CCC ZINC000772972361 585628721 /nfs/dbraw/zinc/62/87/21/585628721.db2.gz GKQMMOBSRBGAQI-MNOVXSKESA-N 0 3 208.305 0.999 20 30 BCEDHN C#C[C@H](C)NC(=O)N[C@@H]1CCN(C)[C@H](C)C1 ZINC000773596319 585641379 /nfs/dbraw/zinc/64/13/79/585641379.db2.gz AYEDJZBCSVQBND-HBNTYKKESA-N 0 3 223.320 0.790 20 30 BCEDHN C#C[C@@H](C)NC(=O)N[C@H]1CCN(CC2CC2)C1 ZINC000773596289 585641416 /nfs/dbraw/zinc/64/14/16/585641416.db2.gz ADJGIHPWVRHMCU-PWSUYJOCSA-N 0 3 235.331 0.792 20 30 BCEDHN CC[C@H]1CCCCN1CCNC(=O)C=NOC ZINC000773960325 585647110 /nfs/dbraw/zinc/64/71/10/585647110.db2.gz SEZHDGPUQAKCMH-NSHDSACASA-N 0 3 241.335 0.999 20 30 BCEDHN C#CCCN1C[C@@H](CO)C[C@H](OCCOC)C1 ZINC000773965816 585647367 /nfs/dbraw/zinc/64/73/67/585647367.db2.gz UTNSYYHNHUUKRF-STQMWFEESA-N 0 3 241.331 0.356 20 30 BCEDHN C[C@H](CC#N)OC(=O)C1CCN(C)C1=O ZINC000774086632 585649789 /nfs/dbraw/zinc/64/97/89/585649789.db2.gz JXNOTLLEOGLNTI-SFYZADRCSA-N 0 3 210.233 0.310 20 30 BCEDHN C#CCNC(=O)CCN[C@H](C)c1ccnn1C ZINC000774158497 585652147 /nfs/dbraw/zinc/65/21/47/585652147.db2.gz NFMAIRJXIOKUIN-SNVBAGLBSA-N 0 3 234.303 0.210 20 30 BCEDHN CN1CCC(C(=O)OC(C)(C)C#N)C1=O ZINC000774194570 585653317 /nfs/dbraw/zinc/65/33/17/585653317.db2.gz VOAJWGNTWBZBFN-SSDOTTSWSA-N 0 3 210.233 0.310 20 30 BCEDHN C[C@@H](OC(=O)C1CCN(C)C1=O)C(C)(C)C#N ZINC000774232239 585654702 /nfs/dbraw/zinc/65/47/02/585654702.db2.gz JPAAJMVDTBCKCW-RKDXNWHRSA-N 0 3 238.287 0.946 20 30 BCEDHN C#C[C@@H](OC(=O)C1CCN(C)C1=O)C1CC1 ZINC000774242441 585654983 /nfs/dbraw/zinc/65/49/83/585654983.db2.gz PZMBGTLSPRGTQT-VHSXEESVSA-N 0 3 221.256 0.420 20 30 BCEDHN C=C[C@@H](CC)OC(=O)C1CCN(C)C1=O ZINC000774292993 585656156 /nfs/dbraw/zinc/65/61/56/585656156.db2.gz QWOZOQFJVVZNAE-DTWKUNHWSA-N 0 3 211.261 0.973 20 30 BCEDHN C=CC[C@@H](CO)CNC(=S)NCCN(C)C ZINC000774563693 585661169 /nfs/dbraw/zinc/66/11/69/585661169.db2.gz IEWFBMSOMACGKX-SNVBAGLBSA-N 0 3 245.392 0.197 20 30 BCEDHN C#C[C@@H](NC(=O)CN(C)CCC)[C@@H]1CCCO1 ZINC000775322353 585675739 /nfs/dbraw/zinc/67/57/39/585675739.db2.gz CCTWRVFSKOAAIU-NEPJUHHUSA-N 0 3 238.331 0.625 20 30 BCEDHN C#C[C@H](NC(=O)CN(C)CCC)[C@H]1CCCO1 ZINC000775322354 585675771 /nfs/dbraw/zinc/67/57/71/585675771.db2.gz CCTWRVFSKOAAIU-NWDGAFQWSA-N 0 3 238.331 0.625 20 30 BCEDHN C#C[C@H](NC[C@@H](O)Cn1cccn1)[C@@H]1CCCO1 ZINC000775789137 585684831 /nfs/dbraw/zinc/68/48/31/585684831.db2.gz AXNGHXATUKNYOZ-AGIUHOORSA-N 0 3 249.314 0.014 20 30 BCEDHN C#CCN(C[C@@H](O)CC1(O)CCC1)C1CC1 ZINC000859253327 589024317 /nfs/dbraw/zinc/02/43/17/589024317.db2.gz ZRQMJHXKKDINBO-LBPRGKRZSA-N 0 3 223.316 0.750 20 30 BCEDHN C#CCCCN1CCN(Cc2nnc(C)[nH]2)CC1 ZINC000775985946 585688937 /nfs/dbraw/zinc/68/89/37/585688937.db2.gz ARYBTHILECEQSK-UHFFFAOYSA-N 0 3 247.346 0.644 20 30 BCEDHN CN(C)c1ccncc1C=NN1CCN(C)CC1 ZINC000776177219 585691779 /nfs/dbraw/zinc/69/17/79/585691779.db2.gz KTBCJTPMPKZZMG-UHFFFAOYSA-N 0 3 247.346 0.729 20 30 BCEDHN CN(C)c1ccncc1C=NN1C(=O)CNC1=O ZINC000776187083 585692196 /nfs/dbraw/zinc/69/21/96/585692196.db2.gz HHZAEUXETMLUMN-UHFFFAOYSA-N 0 3 247.258 0.033 20 30 BCEDHN COC[C@H](C)N=NC1CCN2CCC[C@H]12 ZINC000777894025 585722483 /nfs/dbraw/zinc/72/24/83/585722483.db2.gz FMHHGBLIHPLDRQ-GXSJLCMTSA-N 0 3 211.309 0.835 20 30 BCEDHN CC(=NNC1=NC[C@@H](C)N1)c1ccncc1 ZINC000779791104 585763771 /nfs/dbraw/zinc/76/37/71/585763771.db2.gz FNUQZJZTIQSABX-MRVPVSSYSA-N 0 3 217.276 0.743 20 30 BCEDHN C[C@@H]1CNC(NN=C2C[C@@H](C)N(C3CC3)C2)=N1 ZINC000779799562 585764625 /nfs/dbraw/zinc/76/46/25/585764625.db2.gz VKOBZGRGHZDPDO-RKDXNWHRSA-N 0 3 235.335 0.536 20 30 BCEDHN C[C@H]1CNC(NN=C2C[C@H](C)N(C3CC3)C2)=N1 ZINC000779799561 585764641 /nfs/dbraw/zinc/76/46/41/585764641.db2.gz VKOBZGRGHZDPDO-IUCAKERBSA-N 0 3 235.335 0.536 20 30 BCEDHN C[C@H]1CN(C)CC1N=Nc1ccncc1 ZINC000779811752 585766325 /nfs/dbraw/zinc/76/63/25/585766325.db2.gz TZABNQLUGJAFJV-VIFPVBQESA-N 0 3 204.277 0.853 20 30 BCEDHN C#CCCN1CCN(CC(C)(C)O)[C@@H](C)C1 ZINC000782010252 585806697 /nfs/dbraw/zinc/80/66/97/585806697.db2.gz DTQRRRNZVANLIW-LBPRGKRZSA-N 0 3 224.348 0.787 20 30 BCEDHN C[C@H]1CN=C(NN=C2COCc3ccccc32)N1 ZINC000782266725 585813366 /nfs/dbraw/zinc/81/33/66/585813366.db2.gz CSBNDNBEVFAXIF-VIFPVBQESA-N 0 3 244.298 0.858 20 30 BCEDHN C=CCNC(=O)C(C#N)C(=O)[C@@H]1CO[C@H](C)C1 ZINC000784490535 585861228 /nfs/dbraw/zinc/86/12/28/585861228.db2.gz GJISZCIWYZXMRV-KXUCPTDWSA-N 0 3 236.271 0.422 20 30 BCEDHN CC(C)NC(=O)C(C#N)C(=O)[C@@H]1CO[C@H](C)C1 ZINC000784490954 585861336 /nfs/dbraw/zinc/86/13/36/585861336.db2.gz MTHQFMLWAYUDBL-KXUCPTDWSA-N 0 3 238.287 0.645 20 30 BCEDHN C=C(C)[C@H](CO)N1CC[C@@H](C(=O)OC)[C@@H]1C ZINC000787324755 585906733 /nfs/dbraw/zinc/90/67/33/585906733.db2.gz MCNQZROMYRXMHP-AXFHLTTASA-N 0 3 227.304 0.807 20 30 BCEDHN N#CCCNC(=O)N1CC[C@@H](N2CCCC2)C1 ZINC000787371495 585908194 /nfs/dbraw/zinc/90/81/94/585908194.db2.gz KXMFJHNUFASOPF-LLVKDONJSA-N 0 3 236.319 0.780 20 30 BCEDHN C[C@@H]1CC(=NN[C@@H]2CCOC2)CCN1C ZINC000788444910 585923894 /nfs/dbraw/zinc/92/38/94/585923894.db2.gz FQERIDLCFDHBMQ-MWLCHTKSSA-N 0 3 211.309 0.835 20 30 BCEDHN C#CC(C)(C)N(C)C[C@H](O)CC(=O)OCC ZINC000859280038 589026931 /nfs/dbraw/zinc/02/69/31/589026931.db2.gz HWUXBJVWLXFZGB-SNVBAGLBSA-N 0 3 227.304 0.644 20 30 BCEDHN C=C(CO)C(=O)N(C)C1CCN(C)CC1 ZINC000791291358 585976034 /nfs/dbraw/zinc/97/60/34/585976034.db2.gz VPFDLLAUMKRGEG-UHFFFAOYSA-N 0 3 212.293 0.088 20 30 BCEDHN C=C(CN(C)C)C(=O)N(CC(N)=O)CC(C)C ZINC000791314595 585977122 /nfs/dbraw/zinc/97/71/22/585977122.db2.gz VTGRQLRSILANHS-UHFFFAOYSA-N 0 3 241.335 0.074 20 30 BCEDHN C=C(CO)C(=O)N1CC[C@@H](N2CCCC2)C1 ZINC000791347709 585978315 /nfs/dbraw/zinc/97/83/15/585978315.db2.gz MHDQRZHLPZNYIE-LLVKDONJSA-N 0 3 224.304 0.232 20 30 BCEDHN C=C(CO)C(=O)NCCN1CCCC[C@H]1CC ZINC000791364595 585979120 /nfs/dbraw/zinc/97/91/20/585979120.db2.gz VVJYPVFDKZGQCK-GFCCVEGCSA-N 0 3 240.347 0.916 20 30 BCEDHN C=C(CO)C(=O)N(C)[C@H]1CCN(C)C[C@H]1C ZINC000791370888 585979201 /nfs/dbraw/zinc/97/92/01/585979201.db2.gz SHKLEKMZJWQPBC-KOLCDFICSA-N 0 3 226.320 0.334 20 30 BCEDHN C#C[C@@H](C)N(C)C[C@@H](O)CC(=O)OCC ZINC000859281616 589027231 /nfs/dbraw/zinc/02/72/31/589027231.db2.gz UAMPMKGVAAQSDV-ZJUUUORDSA-N 0 3 213.277 0.254 20 30 BCEDHN C=C(CN(C)C)C(=O)N1CCn2cncc2C1 ZINC000793513640 586021279 /nfs/dbraw/zinc/02/12/79/586021279.db2.gz CCCLGDSINOIRCZ-UHFFFAOYSA-N 0 3 234.303 0.343 20 30 BCEDHN C=C(CN(C)C)C(=O)N[C@H]1CCc2[nH]cnc2C1 ZINC000793565890 586023298 /nfs/dbraw/zinc/02/32/98/586023298.db2.gz GDEQUDNPNJGCAI-JTQLQIEISA-N 0 3 248.330 0.501 20 30 BCEDHN C=C(CN(C)C)C(=O)N[C@H]1CCc2nc[nH]c2C1 ZINC000793565890 586023299 /nfs/dbraw/zinc/02/32/99/586023299.db2.gz GDEQUDNPNJGCAI-JTQLQIEISA-N 0 3 248.330 0.501 20 30 BCEDHN Cn1cnc(C=NNC2=N[C@@H]3CCCC[C@@H]3N2)c1 ZINC000794523261 586041770 /nfs/dbraw/zinc/04/17/70/586041770.db2.gz GGLSCKPTLBSKMT-PHIMTYICSA-N 0 3 246.318 0.614 20 30 BCEDHN C#CC(C)(C)N(C)CCN1C(=O)CCC1=O ZINC000794578689 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CN(CCC#N)C[C@H](O)CN1CCC1(C)C ZINC000591241771 347633085 /nfs/dbraw/zinc/63/30/85/347633085.db2.gz NDOLDISNOHZSMZ-NSHDSACASA-N 0 3 225.336 0.677 20 30 BCEDHN CC(C)C1CN(C[C@@H](O)CN(C)CCC#N)C1 ZINC000591241797 347633212 /nfs/dbraw/zinc/63/32/12/347633212.db2.gz TXXUAFGTYYXWOM-ZDUSSCGKSA-N 0 3 239.363 0.781 20 30 BCEDHN CN(C)C1(CNC(=O)c2cccc(C#N)n2)CC1 ZINC000591321576 347638335 /nfs/dbraw/zinc/63/83/35/347638335.db2.gz PEGVFSAQCGMNPJ-UHFFFAOYSA-N 0 3 244.298 0.777 20 30 BCEDHN COCC#CCN1CCC[C@@](C)(C(=O)OC)C1 ZINC000591055411 347611997 /nfs/dbraw/zinc/61/19/97/347611997.db2.gz XLMVTKWCTINSSG-CYBMUJFWSA-N 0 3 239.315 0.911 20 30 BCEDHN COC[C@H]1CCCN1C(=O)[C@H](N)CCCC#N ZINC000591625977 347680254 /nfs/dbraw/zinc/68/02/54/347680254.db2.gz PRAHCXQCFYLWDQ-GHMZBOCLSA-N 0 3 239.319 0.645 20 30 BCEDHN COC[C@H]1CCCN1C(=O)[C@@H](N)CCCC#N ZINC000591625978 347680290 /nfs/dbraw/zinc/68/02/90/347680290.db2.gz PRAHCXQCFYLWDQ-MNOVXSKESA-N 0 3 239.319 0.645 20 30 BCEDHN N#CC1(CN[C@@H]2CCC[C@@H]2N2CC[C@@H](O)C2)CC1 ZINC000591663585 347683670 /nfs/dbraw/zinc/68/36/70/347683670.db2.gz CHDNXNHSFIDGAV-UPJWGTAASA-N 0 3 249.358 0.867 20 30 BCEDHN COC1(CO)CCN(CCCC#N)CC1 ZINC000401748594 347718226 /nfs/dbraw/zinc/71/82/26/347718226.db2.gz MAMJMHZAIFXINK-UHFFFAOYSA-N 0 3 212.293 0.763 20 30 BCEDHN CC1(C)CN[C@@H]1C(=O)N[C@@H]1CC[C@H](C#N)C1 ZINC000591687969 347689673 /nfs/dbraw/zinc/68/96/73/347689673.db2.gz WGQVMIBUAFHXJA-IVZWLZJFSA-N 0 3 221.304 0.793 20 30 BCEDHN C=CCN1CCC(NC(=O)c2ccn(C)n2)CC1 ZINC000592068441 347726894 /nfs/dbraw/zinc/72/68/94/347726894.db2.gz IPRJOLQLYXHEJH-UHFFFAOYSA-N 0 3 248.330 0.800 20 30 BCEDHN N#CC[C@@]1(O)CCN(CC2(O)CCCC2)C1 ZINC000592151803 347743200 /nfs/dbraw/zinc/74/32/00/347743200.db2.gz RJCWEFVMUWWNDT-GFCCVEGCSA-N 0 3 224.304 0.642 20 30 BCEDHN N#CC[C@@]1(O)CCN(CC[C@H]2CCOC2)C1 ZINC000592152844 347743551 /nfs/dbraw/zinc/74/35/51/347743551.db2.gz FORRRWFHUWMLED-NWDGAFQWSA-N 0 3 224.304 0.763 20 30 BCEDHN CCOCC[C@@H](O)CN1CC[C@](O)(CC#N)C1 ZINC000592152793 347743853 /nfs/dbraw/zinc/74/38/53/347743853.db2.gz DEGIXQPUZCZVIA-VXGBXAGGSA-N 0 3 242.319 0.124 20 30 BCEDHN CCC[C@H](O)CN1CC[C@@](O)(CC#N)C1 ZINC000592154136 347744186 /nfs/dbraw/zinc/74/41/86/347744186.db2.gz PPHMCTFSMCNVKK-QWRGUYRKSA-N 0 3 212.293 0.498 20 30 BCEDHN CCC[C@@H](O)CN1CC[C@@](O)(CC#N)C1 ZINC000592154135 347744772 /nfs/dbraw/zinc/74/47/72/347744772.db2.gz PPHMCTFSMCNVKK-MNOVXSKESA-N 0 3 212.293 0.498 20 30 BCEDHN COC(=O)[C@@H]1C[C@H](O)CN(CCCCC#N)C1 ZINC000592196996 347749886 /nfs/dbraw/zinc/74/98/86/347749886.db2.gz DKOUNOIPFZBTOY-MNOVXSKESA-N 0 3 240.303 0.536 20 30 BCEDHN C=CCOCCN1C[C@H](O)C[C@H](C(=O)OC)C1 ZINC000592194626 347750229 /nfs/dbraw/zinc/75/02/29/347750229.db2.gz PPVHBBATDOQURZ-WDEREUQCSA-N 0 3 243.303 0.045 20 30 BCEDHN C=C(C)CN1C[C@@H](O)C[C@H](C(=O)OC)C1 ZINC000592195627 347750233 /nfs/dbraw/zinc/75/02/33/347750233.db2.gz IBHUQJGGBVDCBC-UWVGGRQHSA-N 0 3 213.277 0.418 20 30 BCEDHN CC#CCCN1C[C@H](O)C[C@@H](C(=O)OC)C1 ZINC000592209171 347757358 /nfs/dbraw/zinc/75/73/58/347757358.db2.gz VODZHPHKOIGAMT-GHMZBOCLSA-N 0 3 225.288 0.256 20 30 BCEDHN C=CCCN1C[C@H](C(=O)OC)C[C@H](O)C1 ZINC000592207365 347757375 /nfs/dbraw/zinc/75/73/75/347757375.db2.gz OUYLYEODLMVOSQ-ZJUUUORDSA-N 0 3 213.277 0.418 20 30 BCEDHN CC#CCCN1C[C@H](C(=O)OC)C[C@H](O)C1 ZINC000592209172 347757531 /nfs/dbraw/zinc/75/75/31/347757531.db2.gz VODZHPHKOIGAMT-MNOVXSKESA-N 0 3 225.288 0.256 20 30 BCEDHN N#Cc1cnn2cc(CN[C@@H]3CCOC3)cnc12 ZINC000592503571 347797462 /nfs/dbraw/zinc/79/74/62/347797462.db2.gz FWZLWDRKBRZDGF-LLVKDONJSA-N 0 3 243.270 0.479 20 30 BCEDHN CC[C@H](C(=O)N1CC[C@@](O)(CC#N)C1)N(C)C ZINC000592844845 347821691 /nfs/dbraw/zinc/82/16/91/347821691.db2.gz GIISXULBBUACBW-PWSUYJOCSA-N 0 3 239.319 0.204 20 30 BCEDHN C[C@H](O)CCNCc1cnc2c(C#N)cnn2c1 ZINC000592514285 347792777 /nfs/dbraw/zinc/79/27/77/347792777.db2.gz ZZPPUZDRDTVFRY-VIFPVBQESA-N 0 3 245.286 0.461 20 30 BCEDHN CCC(C#N)C(=O)NC(C)(C)C(=O)OC ZINC000593404661 347884161 /nfs/dbraw/zinc/88/41/61/347884161.db2.gz TUSXTZCTWLCYLC-SSDOTTSWSA-N 0 3 212.249 0.604 20 30 BCEDHN CCC(C#N)C(=O)N[C@](C)(COC)C(=O)OC ZINC000593518324 347903564 /nfs/dbraw/zinc/90/35/64/347903564.db2.gz YZTXKHOJRHWZOY-LDYMZIIASA-N 0 3 242.275 0.230 20 30 BCEDHN CCC(C#N)C(=O)NC[C@H](C)C(=O)OC ZINC000593447205 347892651 /nfs/dbraw/zinc/89/26/51/347892651.db2.gz VWGWPFUGMWRNTL-YUMQZZPRSA-N 0 3 212.249 0.461 20 30 BCEDHN CC[C@H](C#N)C(=O)NCCCN(C)CCOC ZINC000593410253 347893123 /nfs/dbraw/zinc/89/31/23/347893123.db2.gz MWXSOMOGUWWPNX-LLVKDONJSA-N 0 3 241.335 0.621 20 30 BCEDHN CC[C@@H](C#N)C(=O)N(CCOC)CCN(C)C ZINC000593449857 347898172 /nfs/dbraw/zinc/89/81/72/347898172.db2.gz AISDJZRILCLHHT-NSHDSACASA-N 0 3 241.335 0.573 20 30 BCEDHN CCOC(=O)[C@H](C)N(C)C(=O)C(C#N)CC ZINC000593457890 347898935 /nfs/dbraw/zinc/89/89/35/347898935.db2.gz OERATFVXEOQWMV-IUCAKERBSA-N 0 3 226.276 0.946 20 30 BCEDHN CCC(C#N)C(=O)N(CC(=O)OC)C1CC1 ZINC000593509409 347901732 /nfs/dbraw/zinc/90/17/32/347901732.db2.gz KNBFQVRHRKZJIM-QMMMGPOBSA-N 0 3 224.260 0.700 20 30 BCEDHN CCC(C#N)C(=O)N[C@@H](CF)C(=O)OC ZINC000593708384 347931392 /nfs/dbraw/zinc/93/13/92/347931392.db2.gz OHYUEXWXRYLRSB-RQJHMYQMSA-N 0 3 216.212 0.163 20 30 BCEDHN CC[C@H](C#N)C(=O)N1CC[C@H]2CN(C)C[C@@H]21 ZINC000593721616 347936932 /nfs/dbraw/zinc/93/69/32/347936932.db2.gz QYQMBANCHOZVLO-VWYCJHECSA-N 0 3 221.304 0.699 20 30 BCEDHN CCC(C#N)C(=O)N1CC[C@](C)(C(=O)OC)C1 ZINC000593523569 347904676 /nfs/dbraw/zinc/90/46/76/347904676.db2.gz PIKSHTJHGFPEHT-CABZTGNLSA-N 0 3 238.287 0.948 20 30 BCEDHN CC[C@@H](C#N)C(=O)NCCN1CC[C@H](C)C1 ZINC000593499464 347906693 /nfs/dbraw/zinc/90/66/93/347906693.db2.gz SFOGGTCMQFLWPG-QWRGUYRKSA-N 0 3 223.320 0.994 20 30 BCEDHN CC[C@H](C#N)C(=O)NCCN1CC[C@@H](C)C1 ZINC000593499462 347906729 /nfs/dbraw/zinc/90/67/29/347906729.db2.gz SFOGGTCMQFLWPG-GHMZBOCLSA-N 0 3 223.320 0.994 20 30 BCEDHN CCC(C#N)C(=O)N[C@H](CC(F)F)C(=O)OC ZINC000593565461 347911994 /nfs/dbraw/zinc/91/19/94/347911994.db2.gz IXPQMMFGVAEPMS-NKWVEPMBSA-N 0 3 248.229 0.849 20 30 BCEDHN CCC(C#N)C(=O)NCC1(C(=O)OC)CC1 ZINC000593617892 347915867 /nfs/dbraw/zinc/91/58/67/347915867.db2.gz CKNFSNBDNGRRQM-QMMMGPOBSA-N 0 3 224.260 0.606 20 30 BCEDHN CC(C#N)C(=O)NCCC1(CO)CCC1 ZINC000593878485 347962422 /nfs/dbraw/zinc/96/24/22/347962422.db2.gz CEIXSOVYIPEEQY-VIFPVBQESA-N 0 3 210.277 0.815 20 30 BCEDHN C#C[C@H](C)N(C)CC(O)CN(C)[C@@H](C)C#C ZINC000491325666 362850618 /nfs/dbraw/zinc/85/06/18/362850618.db2.gz FTQKOYMTACRWPU-RYUDHWBXSA-N 0 3 222.332 0.254 20 30 BCEDHN N#CCCC[C@H](N)C(=O)N1CCCCN1 ZINC000593911295 347970082 /nfs/dbraw/zinc/97/00/82/347970082.db2.gz YJCSAUXWVCAJSB-VIFPVBQESA-N 0 3 210.281 0.135 20 30 BCEDHN CC(C)(C#N)CCCN[C@]1(C(N)=O)CCOC1 ZINC000577408133 365948622 /nfs/dbraw/zinc/94/86/22/365948622.db2.gz IRIMACOTXDRYQJ-GFCCVEGCSA-N 0 3 239.319 0.550 20 30 BCEDHN CC[C@@H](CC#N)NCCCN1C(=O)CNC1=O ZINC000594009400 347985037 /nfs/dbraw/zinc/98/50/37/347985037.db2.gz IVDOSSUWOSWWRX-VIFPVBQESA-N 0 3 238.291 0.210 20 30 BCEDHN Cn1cncc1CCCN1CC[C@](O)(CC#N)C1 ZINC000594016077 347989824 /nfs/dbraw/zinc/98/98/24/347989824.db2.gz SOOYGQLNWBSACN-CYBMUJFWSA-N 0 3 248.330 0.703 20 30 BCEDHN C[C@H]1CCN(CC(=O)N(CC#N)C2CC2)C1 ZINC000594247616 348025674 /nfs/dbraw/zinc/02/56/74/348025674.db2.gz AHMZJLQCIYPTIZ-JTQLQIEISA-N 0 3 221.304 0.843 20 30 BCEDHN CN(C)C[C@](C)(O)CNC(=O)CCCCC#N ZINC000594325447 348033936 /nfs/dbraw/zinc/03/39/36/348033936.db2.gz GGXWGMZNXHJMOS-GFCCVEGCSA-N 0 3 241.335 0.499 20 30 BCEDHN CCN(CCO)CCNC(=O)CCCCC#N ZINC000594341585 348036599 /nfs/dbraw/zinc/03/65/99/348036599.db2.gz QWSKVEDDRIPQPA-UHFFFAOYSA-N 0 3 241.335 0.501 20 30 BCEDHN N#CCCCC[C@@H](N)C(=O)N1CCSCC1 ZINC000594430336 348046064 /nfs/dbraw/zinc/04/60/64/348046064.db2.gz ZQRKSJUVSSHJGT-SNVBAGLBSA-N 0 3 241.360 0.973 20 30 BCEDHN CC(C#N)C(=O)NCc1nnn(C(C)(C)C)n1 ZINC000594398338 348046608 /nfs/dbraw/zinc/04/66/08/348046608.db2.gz QYUMOYSEVXYJLG-ZETCQYMHSA-N 0 3 236.279 0.204 20 30 BCEDHN COC[C@@H](C)NC(=O)[C@H](N)CCCCC#N ZINC000594425074 348051215 /nfs/dbraw/zinc/05/12/15/348051215.db2.gz JPTPZLHVADOQQV-NXEZZACHSA-N 0 3 227.308 0.549 20 30 BCEDHN COC[C@@H](C)NC(=O)[C@@H](N)CCCCC#N ZINC000594425079 348051433 /nfs/dbraw/zinc/05/14/33/348051433.db2.gz JPTPZLHVADOQQV-ZJUUUORDSA-N 0 3 227.308 0.549 20 30 BCEDHN N#CCCCC[C@@H](N)C(=O)NCC1CC1 ZINC000594426029 348052122 /nfs/dbraw/zinc/05/21/22/348052122.db2.gz CBACLFCXQRWSMY-SNVBAGLBSA-N 0 3 209.293 0.924 20 30 BCEDHN COCCN(C)C(=O)[C@H](N)CCCCC#N ZINC000594425866 348052281 /nfs/dbraw/zinc/05/22/81/348052281.db2.gz BGYYTVINDRVJAQ-SNVBAGLBSA-N 0 3 227.308 0.502 20 30 BCEDHN CN(C(=O)[C@@H](N)CCCCC#N)C1CC(O)C1 ZINC000594468476 348053852 /nfs/dbraw/zinc/05/38/52/348053852.db2.gz MNUCSPDMSNQSRJ-ILDUYXDCSA-N 0 3 239.319 0.379 20 30 BCEDHN C#C[C@H](NC(=O)NC[C@H](C)N(C)C)C(C)C ZINC000491325810 362851062 /nfs/dbraw/zinc/85/10/62/362851062.db2.gz HEKCASAZNGQUBL-QWRGUYRKSA-N 0 3 225.336 0.894 20 30 BCEDHN N#CC1(c2ccc(CNC(CO)CO)cc2)CC1 ZINC000594929474 348139559 /nfs/dbraw/zinc/13/95/59/348139559.db2.gz KDCSAXMYHJUBFM-UHFFFAOYSA-N 0 3 246.310 0.685 20 30 BCEDHN C=CCNC(=O)CN[C@H](C)[C@@H]1C[C@@H]1C(=O)OC ZINC000594941980 348143839 /nfs/dbraw/zinc/14/38/39/348143839.db2.gz FBQAGTBSNSWCHY-UTLUCORTSA-N 0 3 240.303 0.076 20 30 BCEDHN C[NH2+]C[C@@H](C)[N-]S(=O)(=O)c1ccc(C#N)o1 ZINC000595118969 348197534 /nfs/dbraw/zinc/19/75/34/348197534.db2.gz KUCCWRIIKNWLKZ-SSDOTTSWSA-N 0 3 243.288 0.037 20 30 BCEDHN C=CCOCCNC(=O)[C@@H](N)CCCCC#N ZINC000595258327 348205211 /nfs/dbraw/zinc/20/52/11/348205211.db2.gz BRYNNESVWLVOCQ-NSHDSACASA-N 0 3 239.319 0.716 20 30 BCEDHN N#CCCCCC(=O)N1CC[C@@H](F)[C@H](N)C1 ZINC000595260995 348206370 /nfs/dbraw/zinc/20/63/70/348206370.db2.gz QQLGMIPJVXLENY-NXEZZACHSA-N 0 3 227.283 0.968 20 30 BCEDHN N#CCCCCNC(=O)N1CC[C@@H](F)[C@H](N)C1 ZINC000595264746 348207678 /nfs/dbraw/zinc/20/76/78/348207678.db2.gz CESKSECYGOMBQI-NXEZZACHSA-N 0 3 242.298 0.761 20 30 BCEDHN N#Cc1ccc(CCN2C[C@@H](O)C[C@H]2CO)cc1 ZINC000595403849 348240102 /nfs/dbraw/zinc/24/01/02/348240102.db2.gz MXJAELFXWBXTQJ-KBPBESRZSA-N 0 3 246.310 0.528 20 30 BCEDHN C#CCN(C)CCCNC(=O)NC[C@@H]1C[C@@H]1C ZINC000491749525 362857426 /nfs/dbraw/zinc/85/74/26/362857426.db2.gz SXVGKNMBIFHABS-RYUDHWBXSA-N 0 3 237.347 0.897 20 30 BCEDHN C=CC[C@@H]1CCCN([C@H](C)C(=O)NC(N)=O)C1 ZINC000595658091 348297831 /nfs/dbraw/zinc/29/78/31/348297831.db2.gz FQKHNTLSVLMTCL-NXEZZACHSA-N 0 3 239.319 0.858 20 30 BCEDHN COC(=O)[C@@H]1OCC[C@@H]1N[C@@H]1CC[C@H](C#N)C1 ZINC000595665424 348302119 /nfs/dbraw/zinc/30/21/19/348302119.db2.gz ZSHFWTBITKLKLX-ZRUFSTJUSA-N 0 3 238.287 0.599 20 30 BCEDHN C=CCCN1C[C@H](C)N(CCO)C[C@H]1C ZINC000419328228 192121872 /nfs/dbraw/zinc/12/18/72/192121872.db2.gz OGQKTCFKSYCNAR-NEPJUHHUSA-N 0 3 212.337 0.949 20 30 BCEDHN C#CCN(C)CCCNC(=O)COC(C)C ZINC000294090678 323183177 /nfs/dbraw/zinc/18/31/77/323183177.db2.gz XOHAVBAVINBKCQ-UHFFFAOYSA-N 0 3 226.320 0.483 20 30 BCEDHN CSCC[C@H](N)C(=O)N1CC[C@@](C)(C#N)C1 ZINC000595981873 348416743 /nfs/dbraw/zinc/41/67/43/348416743.db2.gz QYPNXBVUBWBZGJ-ONGXEEELSA-N 0 3 241.360 0.829 20 30 BCEDHN C=CCCN1CCC[C@@H]1C(=O)NCC(=O)OC ZINC000419346326 192125903 /nfs/dbraw/zinc/12/59/03/192125903.db2.gz NHWKQCTYROIINQ-SNVBAGLBSA-N 0 3 240.303 0.316 20 30 BCEDHN C[C@@]1(F)CNCCN(c2ccc(C#N)c(N)n2)C1 ZINC000596014388 348430113 /nfs/dbraw/zinc/43/01/13/348430113.db2.gz OQHXOAOUKNHZPR-GFCCVEGCSA-N 0 3 249.293 0.673 20 30 BCEDHN C[C@H]1CN(c2ncc(C#N)cc2F)CCN1 ZINC000596015324 348430641 /nfs/dbraw/zinc/43/06/41/348430641.db2.gz BOZTWNIDNZZLPO-QMMMGPOBSA-N 0 3 220.251 0.890 20 30 BCEDHN C[C@@H]1[C@H](C)CN(CC(=O)NCC#N)[C@H]1C ZINC000419378032 192133217 /nfs/dbraw/zinc/13/32/17/192133217.db2.gz VLKVQXYQNDZSHG-BBBLOLIVSA-N 0 3 209.293 0.602 20 30 BCEDHN N#Cc1ccc(N2CC[C@@H](F)[C@H](N)C2)nc1 ZINC000596021083 348423678 /nfs/dbraw/zinc/42/36/78/348423678.db2.gz MTZPZZJIWYPUOQ-NXEZZACHSA-N 0 3 220.251 0.829 20 30 BCEDHN N#C[C@H]1CCC[C@H](N[C@H]2CCNC2=O)C1 ZINC000596096725 348444813 /nfs/dbraw/zinc/44/48/13/348444813.db2.gz YKZUBCZJCFLGSW-GUBZILKMSA-N 0 3 207.277 0.547 20 30 BCEDHN CN1CC[C@@H]2CCN(c3cc(C#N)cnn3)[C@@H]2C1 ZINC000596188682 348457479 /nfs/dbraw/zinc/45/74/79/348457479.db2.gz KYGVRWZBLXJHIR-VXGBXAGGSA-N 0 3 243.314 0.879 20 30 BCEDHN N#Cc1cnnc(N2CCN3CCC2CC3)c1 ZINC000596205244 348465850 /nfs/dbraw/zinc/46/58/50/348465850.db2.gz HPLPRFCPSFMEOI-UHFFFAOYSA-N 0 3 229.287 0.633 20 30 BCEDHN CC(C)[C@@H]1CN(C(=O)c2c[nH]c(C#N)c2)CCN1 ZINC000596500673 348570300 /nfs/dbraw/zinc/57/03/00/348570300.db2.gz DVRZBWNVJJHPJT-LBPRGKRZSA-N 0 3 246.314 0.956 20 30 BCEDHN C#CCN(CC#C)CCn1ccnc1C ZINC000270862766 187399443 /nfs/dbraw/zinc/39/94/43/187399443.db2.gz KFRIRMOTAJUSID-UHFFFAOYSA-N 0 3 201.273 0.760 20 30 BCEDHN COCCN(CCN(C)C)C(=O)[C@H](C)CC#N ZINC000597162152 348667293 /nfs/dbraw/zinc/66/72/93/348667293.db2.gz RVIAARLGXDYTCO-LLVKDONJSA-N 0 3 241.335 0.573 20 30 BCEDHN C[C@@H](CC#N)C(=O)N[C@@H]1CCN(C2CC2)C1 ZINC000596928554 348634693 /nfs/dbraw/zinc/63/46/93/348634693.db2.gz QVAIJTUTRCVHTO-VHSXEESVSA-N 0 3 221.304 0.889 20 30 BCEDHN C[C@@H](CC#N)C(=O)N[C@H]1CCN(C2CC2)C1 ZINC000596928553 348634753 /nfs/dbraw/zinc/63/47/53/348634753.db2.gz QVAIJTUTRCVHTO-UWVGGRQHSA-N 0 3 221.304 0.889 20 30 BCEDHN C[C@H](CC#N)C(=O)N[C@H]1CCN(C2CC2)C1 ZINC000596928555 348634801 /nfs/dbraw/zinc/63/48/01/348634801.db2.gz QVAIJTUTRCVHTO-ZJUUUORDSA-N 0 3 221.304 0.889 20 30 BCEDHN C=C[C@H](O)C(=O)N1C[C@H](SC)[C@@H](N(C)C)C1 ZINC000597446129 348738675 /nfs/dbraw/zinc/73/86/75/348738675.db2.gz LLLVAGXWQGWNJB-GUBZILKMSA-N 0 3 244.360 0.037 20 30 BCEDHN C[C@H](CC#N)C(=O)N1CC[C@H]2CN(C)C[C@@H]21 ZINC000597690041 348780533 /nfs/dbraw/zinc/78/05/33/348780533.db2.gz TVUINVZGFNDNFK-VWYCJHECSA-N 0 3 221.304 0.699 20 30 BCEDHN C[C@H](CC#N)C(=O)N1C[C@@H]2CCN(C)[C@@H]2C1 ZINC000597727083 348793537 /nfs/dbraw/zinc/79/35/37/348793537.db2.gz JTFNFHUROKYMMG-OUAUKWLOSA-N 0 3 221.304 0.699 20 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241.335 0.274 20 30 BCEDHN C#CC(=O)N1CCN(C2CC2)C[C@H](C)C1 ZINC000899144652 584176839 /nfs/dbraw/zinc/17/68/39/584176839.db2.gz IZQGAVDGFHXDEB-JTQLQIEISA-N 0 3 206.289 0.562 20 30 BCEDHN C#CC(=O)N1CCCN(c2ccncc2)CC1 ZINC000899175261 584179846 /nfs/dbraw/zinc/17/98/46/584179846.db2.gz VIWARSOHFVSUDH-UHFFFAOYSA-N 0 3 229.283 0.754 20 30 BCEDHN CC(C#N)C(=O)N[C@@H](CO)C[C@@H]1CCCO1 ZINC000899296648 584195031 /nfs/dbraw/zinc/19/50/31/584195031.db2.gz OKPCXFIYIMYWRO-BBBLOLIVSA-N 0 3 226.276 0.192 20 30 BCEDHN C#CCNC(=S)N1C[C@H]2CN(C)C[C@@]2(C)C1 ZINC000899640391 584222421 /nfs/dbraw/zinc/22/24/21/584222421.db2.gz FTRMTQIFHVZRET-PWSUYJOCSA-N 0 3 237.372 0.378 20 30 BCEDHN C=C(C)C(C)(C)C(=O)NCCN(C)CCO ZINC000899741423 584234446 /nfs/dbraw/zinc/23/44/46/584234446.db2.gz XDPQFRYUEOQGEH-UHFFFAOYSA-N 0 3 228.336 0.629 20 30 BCEDHN CC(C#N)C(=O)N1[C@@H]2CC[C@H]1CC(=O)N(C)C2 ZINC000899839703 584241894 /nfs/dbraw/zinc/24/18/94/584241894.db2.gz MBYZNFKOEJOMIX-LPEHRKFASA-N 0 3 235.287 0.368 20 30 BCEDHN 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0 3 210.281 0.805 20 30 BCEDHN C#CCN1CCC[C@@H](NCc2ccc(C)nn2)C1 ZINC000886209318 585112926 /nfs/dbraw/zinc/11/29/26/585112926.db2.gz KIEXOVDNCPDBSN-CQSZACIVSA-N 0 3 244.342 0.972 20 30 BCEDHN C[C@@H]1CC(=NN2CCOCC2)CCN1C ZINC000741451311 585114076 /nfs/dbraw/zinc/11/40/76/585114076.db2.gz FHLSLIYIEZDJBI-SNVBAGLBSA-N 0 3 211.309 0.789 20 30 BCEDHN N=C(N)NN=C1CCN(Cc2ccccc2)C1=O ZINC000743417174 585136409 /nfs/dbraw/zinc/13/64/09/585136409.db2.gz FTGQGTJIEYPTBR-UHFFFAOYSA-N 0 3 245.286 0.258 20 30 BCEDHN C#CCCN1CCC(NC(=O)c2cocn2)CC1 ZINC000743493188 585137449 /nfs/dbraw/zinc/13/74/49/585137449.db2.gz IUBKMMAWMNTWIM-UHFFFAOYSA-N 0 3 247.298 0.892 20 30 BCEDHN C#CCCN1CCC(NC(=O)c2cn[nH]c2)CC1 ZINC000743488174 585137520 /nfs/dbraw/zinc/13/75/20/585137520.db2.gz MHQXVGLHYJQBHP-UHFFFAOYSA-N 0 3 246.314 0.627 20 30 BCEDHN C=CCOCC(=O)NCCN1CCC[C@@H]1C ZINC000744346148 585149394 /nfs/dbraw/zinc/14/93/94/585149394.db2.gz WQFHTMWGAAZMLD-NSHDSACASA-N 0 3 226.320 0.790 20 30 BCEDHN C#CCCCNC(=O)NCCN(C)C1CC1 ZINC000745816519 585160867 /nfs/dbraw/zinc/16/08/67/585160867.db2.gz IDXKFCQPEUKNEI-UHFFFAOYSA-N 0 3 223.320 0.793 20 30 BCEDHN CC[C@](C)(CC(=O)OC)NC(=O)C(C)C#N ZINC000748599670 585194327 /nfs/dbraw/zinc/19/43/27/585194327.db2.gz OTIZZKQILRVZSI-GZMMTYOYSA-N 0 3 226.276 0.994 20 30 BCEDHN CC[C@@](C)(CC(=O)OC)NC(=O)C(C)C#N ZINC000748599673 585194467 /nfs/dbraw/zinc/19/44/67/585194467.db2.gz OTIZZKQILRVZSI-KCJUWKMLSA-N 0 3 226.276 0.994 20 30 BCEDHN COc1cc(C)c(C=NNC(=N)N)cc1OC ZINC000751517372 585231539 /nfs/dbraw/zinc/23/15/39/585231539.db2.gz RJPNCCKVJJDHRA-UHFFFAOYSA-N 0 3 236.275 0.829 20 30 BCEDHN C#CCOCCNC(=O)CN1[C@H](C)CC[C@H]1C ZINC000753227842 585255677 /nfs/dbraw/zinc/25/56/77/585255677.db2.gz PHBKHRVCRJFBRD-VXGBXAGGSA-N 0 3 238.331 0.625 20 30 BCEDHN CC(C#N)C(=O)N(CCS(C)(=O)=O)C1CC1 ZINC000753743800 585268029 /nfs/dbraw/zinc/26/80/29/585268029.db2.gz MCADNQRLDZPRAC-QMMMGPOBSA-N 0 3 244.316 0.182 20 30 BCEDHN CC(C)N(CCS(C)(=O)=O)C(=O)C(C)C#N ZINC000753757376 585268299 /nfs/dbraw/zinc/26/82/99/585268299.db2.gz XBENKDVYCQVZGJ-VIFPVBQESA-N 0 3 246.332 0.428 20 30 BCEDHN Cn1nncc1C=NNC1=N[C@H]2CCCC[C@@H]2N1 ZINC000753935035 585272429 /nfs/dbraw/zinc/27/24/29/585272429.db2.gz MDYCGLUMYLDRKM-UWVGGRQHSA-N 0 3 247.306 0.009 20 30 BCEDHN C#CCNC(=O)CN1CCN(C[C@@H]2C[C@H]2C)CC1 ZINC000754105788 585278723 /nfs/dbraw/zinc/27/87/23/585278723.db2.gz PIYBSCVTSHXNBC-OLZOCXBDSA-N 0 3 249.358 0.009 20 30 BCEDHN CC[C@H](NCC(=O)NCCC#N)[C@H]1CCCO1 ZINC000754522224 585285608 /nfs/dbraw/zinc/28/56/08/585285608.db2.gz YHJJYEDGAGXOGM-WDEREUQCSA-N 0 3 239.319 0.563 20 30 BCEDHN C#CCOCCC(=O)NC[C@H](C)N(C)C ZINC000755485957 585300599 /nfs/dbraw/zinc/30/05/99/585300599.db2.gz RNNFJNLJNHFSIY-JTQLQIEISA-N 0 3 212.293 0.093 20 30 BCEDHN COc1cc2c(c(C=NNC(=N)N)c1)O[C@H](C)C2 ZINC000755631806 585302898 /nfs/dbraw/zinc/30/28/98/585302898.db2.gz AARYSCAQWYTEAJ-SSDOTTSWSA-N 0 3 248.286 0.836 20 30 BCEDHN CC[C@H]1CCN(CC(=O)NCCC#N)C1 ZINC000755994486 585312178 /nfs/dbraw/zinc/31/21/78/585312178.db2.gz HPFASKUEXRRGEJ-JTQLQIEISA-N 0 3 209.293 0.748 20 30 BCEDHN C=C(C)[C@@H](CC(=O)C(C#N)C(=O)NC)OCC ZINC000756517314 585320464 /nfs/dbraw/zinc/32/04/64/585320464.db2.gz OXCQADQTJUNWBN-MWLCHTKSSA-N 0 3 238.287 0.813 20 30 BCEDHN CC(C#N)C(=O)NC1COC(C)(C)OC1 ZINC000756708674 585322523 /nfs/dbraw/zinc/32/25/23/585322523.db2.gz GCEKGUMGSWAMMF-ZETCQYMHSA-N 0 3 212.249 0.414 20 30 BCEDHN C#CCNC(=O)CN1CCC[C@@H]2COCC[C@H]21 ZINC000756902974 585325095 /nfs/dbraw/zinc/32/50/95/585325095.db2.gz XQZDWPRTGSVXTD-VXGBXAGGSA-N 0 3 236.315 0.237 20 30 BCEDHN CCOC(=O)[C@H]1CCC(N=NC(=N)N)C[C@@H]1C ZINC000758097838 585349085 /nfs/dbraw/zinc/34/90/85/585349085.db2.gz HPXLZOLIXWASDB-CBAPKCEASA-N 0 3 240.307 0.825 20 30 BCEDHN Cc1cc([N+](=O)[O-])ccc1C=NNC(=N)N ZINC000758103038 585349159 /nfs/dbraw/zinc/34/91/59/585349159.db2.gz FGVSQDLAQRFURZ-UHFFFAOYSA-N 0 3 221.220 0.720 20 30 BCEDHN C#CCNC(=S)N(C)C1CCN(CC)CC1 ZINC000758186037 585351137 /nfs/dbraw/zinc/35/11/37/585351137.db2.gz MRCHYKGHHYPSJD-UHFFFAOYSA-N 0 3 239.388 0.910 20 30 BCEDHN C#CCNC(=S)NC1CCN(C2CC2)CC1 ZINC000758185531 585351213 /nfs/dbraw/zinc/35/12/13/585351213.db2.gz KHDPXZHKYKDSSK-UHFFFAOYSA-N 0 3 237.372 0.711 20 30 BCEDHN C#CCNC(=S)NC[C@@H](C)N1CCCC1 ZINC000758187422 585351360 /nfs/dbraw/zinc/35/13/60/585351360.db2.gz AICHUSLHPIKXJB-SNVBAGLBSA-N 0 3 225.361 0.568 20 30 BCEDHN C#CCNC(=S)N1CC[C@@H](N2CCCC2)C1 ZINC000758218382 585352210 /nfs/dbraw/zinc/35/22/10/585352210.db2.gz WQRWLIVGTUIFEK-LLVKDONJSA-N 0 3 237.372 0.664 20 30 BCEDHN C#CCNC(=S)N1CC[C@H](N2CC=CC2)C1 ZINC000758247581 585353002 /nfs/dbraw/zinc/35/30/02/585353002.db2.gz QMVHPUWDEWSDSF-NSHDSACASA-N 0 3 235.356 0.440 20 30 BCEDHN C#CCCN(C)C[C@@H](O)COCCOC(C)C ZINC000760833852 585398756 /nfs/dbraw/zinc/39/87/56/585398756.db2.gz VFZVCAKNOQIVEN-CYBMUJFWSA-N 0 3 243.347 0.744 20 30 BCEDHN C#CCCN1CCC([C@@H](O)C(=O)OC)CC1 ZINC000760877535 585400598 /nfs/dbraw/zinc/40/05/98/585400598.db2.gz WNLAPAXENPZFJA-LLVKDONJSA-N 0 3 225.288 0.256 20 30 BCEDHN C#CCCCN1CC[C@H](NC(=O)NC2CC2)C1 ZINC000760895737 585401441 /nfs/dbraw/zinc/40/14/41/585401441.db2.gz CTHOWFKFDBXIHM-LBPRGKRZSA-N 0 3 235.331 0.936 20 30 BCEDHN C#CCSCCNC(=O)C1(N(C)C)CCC1 ZINC000763050964 585442421 /nfs/dbraw/zinc/44/24/21/585442421.db2.gz DEWBSOOJWTXSGH-UHFFFAOYSA-N 0 3 240.372 0.953 20 30 BCEDHN CCN(CC)CC(=O)NC1=NO[C@@H](C)C1 ZINC000763257129 585445293 /nfs/dbraw/zinc/44/52/93/585445293.db2.gz AJCQSICZYFTVDC-QMMMGPOBSA-N 0 3 213.281 0.567 20 30 BCEDHN C=C(CN(C)C)C(=O)NCc1ccncc1 ZINC000763898894 585456571 /nfs/dbraw/zinc/45/65/71/585456571.db2.gz LXYVRGAJGXLIOC-UHFFFAOYSA-N 0 3 219.288 0.816 20 30 BCEDHN C#CCNC(=O)[C@H](C)N(CC)C[C@@H]1CCOC1 ZINC000764198426 585461429 /nfs/dbraw/zinc/46/14/29/585461429.db2.gz YETZFFNOUJXSOZ-RYUDHWBXSA-N 0 3 238.331 0.483 20 30 BCEDHN C=C(CN(C)C)C(=O)N(CC)CCC(=O)OC ZINC000764416042 585465123 /nfs/dbraw/zinc/46/51/23/585465123.db2.gz GLMDEZPENVDYKY-UHFFFAOYSA-N 0 3 242.319 0.516 20 30 BCEDHN C=C(CN(C)C)C(=O)NCC(=O)OCC1CC1 ZINC000764473220 585466197 /nfs/dbraw/zinc/46/61/97/585466197.db2.gz QWXYSVNNLOUNCJ-UHFFFAOYSA-N 0 3 240.303 0.174 20 30 BCEDHN N#CCCNC(=O)CN1CC[C@H](C2CC2)C1 ZINC000764482895 585466415 /nfs/dbraw/zinc/46/64/15/585466415.db2.gz COTCJHJMINTFSN-NSHDSACASA-N 0 3 221.304 0.748 20 30 BCEDHN C=C(CN(C)C)C(=O)N(C)c1cnn(C)c1 ZINC000764563031 585467817 /nfs/dbraw/zinc/46/78/17/585467817.db2.gz GFXUKBQPZQPYEK-UHFFFAOYSA-N 0 3 222.292 0.501 20 30 BCEDHN C=C(CN(C)C)C(=O)NC[C@@H](C)C[C@@H](C)O ZINC000764552456 585467917 /nfs/dbraw/zinc/46/79/17/585467917.db2.gz QDFDXBHDMSNOHO-GXSJLCMTSA-N 0 3 228.336 0.627 20 30 BCEDHN C=C(CN(C)C)C(=O)N1CC[C@]2(CCOC2)C1 ZINC000764609723 585468846 /nfs/dbraw/zinc/46/88/46/585468846.db2.gz KZJSTYRSTHPVGS-ZDUSSCGKSA-N 0 3 238.331 0.743 20 30 BCEDHN C=C(CN(C)C)C(=O)N1CC[C@@]2(CCOC2)C1 ZINC000764609719 585468920 /nfs/dbraw/zinc/46/89/20/585468920.db2.gz KZJSTYRSTHPVGS-CYBMUJFWSA-N 0 3 238.331 0.743 20 30 BCEDHN CC(C#N)C(=O)N[C@@H]1CCCCC12OCCO2 ZINC000764913928 585477746 /nfs/dbraw/zinc/47/77/46/585477746.db2.gz OUSJZBPEYZKQHF-NXEZZACHSA-N 0 3 238.287 0.948 20 30 BCEDHN CC[C@H](C(=O)NC1=NO[C@@H](C)C1)N(C)C ZINC000765383437 585484967 /nfs/dbraw/zinc/48/49/67/585484967.db2.gz IDRHLTWYZCTMME-JGVFFNPUSA-N 0 3 213.281 0.565 20 30 BCEDHN CC[C@H](C(=O)NC1=NO[C@H](C)C1)N(C)C ZINC000765383436 585485069 /nfs/dbraw/zinc/48/50/69/585485069.db2.gz IDRHLTWYZCTMME-HTQZYQBOSA-N 0 3 213.281 0.565 20 30 BCEDHN Cc1nn2c(C=NNC(=N)N)c(C)nc2s1 ZINC000765573504 585490031 /nfs/dbraw/zinc/49/00/31/585490031.db2.gz WHJNCSFEJXDBBE-UHFFFAOYSA-N 0 3 237.292 0.225 20 30 BCEDHN C#CCNC(=O)CCN[C@H](C)c1ccccn1 ZINC000766736600 585507206 /nfs/dbraw/zinc/50/72/06/585507206.db2.gz ZAXJGSUJWLFKOH-LLVKDONJSA-N 0 3 231.299 0.872 20 30 BCEDHN C#CCCCN1CCO[C@H](CN(C)C)C1 ZINC000766898933 585510295 /nfs/dbraw/zinc/51/02/95/585510295.db2.gz KYKPKLAYSYMAIY-GFCCVEGCSA-N 0 3 210.321 0.662 20 30 BCEDHN C#CCCCN(C)C[C@H]1CCS(=O)(=O)C1 ZINC000766902524 585510596 /nfs/dbraw/zinc/51/05/96/585510596.db2.gz JUQQFRJCYNKVDJ-LLVKDONJSA-N 0 3 229.345 0.766 20 30 BCEDHN C=C(C)[C@@H](CO)N1CCC(c2nnc[nH]2)CC1 ZINC000767120451 585514492 /nfs/dbraw/zinc/51/44/92/585514492.db2.gz SPFBSIRMQVGDIS-LLVKDONJSA-N 0 3 236.319 0.921 20 30 BCEDHN CC(CCN(C)C)=NNS(=O)(=O)C(C)C ZINC000767381314 585518724 /nfs/dbraw/zinc/51/87/24/585518724.db2.gz YPJFMEAJROXZEP-UHFFFAOYSA-N 0 3 235.353 0.642 20 30 BCEDHN CC(=NNC(=N)N)c1ccccc1N(C)C ZINC000769570627 585559583 /nfs/dbraw/zinc/55/95/83/585559583.db2.gz SQMMGPZTEOQLJC-UHFFFAOYSA-N 0 3 219.292 0.960 20 30 BCEDHN C#CC(=O)NCCN1CCCC(C)(C)C1 ZINC000769707536 585562212 /nfs/dbraw/zinc/56/22/12/585562212.db2.gz KAVRRYHVFOVBNB-UHFFFAOYSA-N 0 3 208.305 0.858 20 30 BCEDHN C#CCNC(=O)CN1CCC[C@@]1(CO)CCC ZINC000769912187 585566113 /nfs/dbraw/zinc/56/61/13/585566113.db2.gz CHSXPYHBFHVNSF-CYBMUJFWSA-N 0 3 238.331 0.363 20 30 BCEDHN C#C[C@H](C)N(C)Cc1ccn(C)c(=O)c1 ZINC000769962617 585567820 /nfs/dbraw/zinc/56/78/20/585567820.db2.gz GLMXGPBFOWKUGY-JTQLQIEISA-N 0 3 204.273 0.839 20 30 BCEDHN C#C[C@H](C)N(C)CCCN1CCOC1=O ZINC000769963519 585567961 /nfs/dbraw/zinc/56/79/61/585567961.db2.gz VTUNWHBPPCGSDY-JTQLQIEISA-N 0 3 210.277 0.782 20 30 BCEDHN CN(Cc1ccc(C#N)cc1)C[C@H](O)CO ZINC000770265161 585572622 /nfs/dbraw/zinc/57/26/22/585572622.db2.gz GYWVSTSDROVFRW-LBPRGKRZSA-N 0 3 220.272 0.343 20 30 BCEDHN C#CCN1CCC[C@H]1C(=O)N[C@@H](C)CN(C)C ZINC000805427107 585592253 /nfs/dbraw/zinc/59/22/53/585592253.db2.gz ZOHUZZXBACFCHM-RYUDHWBXSA-N 0 3 237.347 0.150 20 30 BCEDHN CNC(=O)C(C#N)C(=O)[C@@H]1CCCCO1 ZINC000772554129 585618046 /nfs/dbraw/zinc/61/80/46/585618046.db2.gz MAPFBCCEKUEPNL-YUMQZZPRSA-N 0 3 210.233 0.010 20 30 BCEDHN N=C(N)NN=Cc1ncc(C2OCCO2)s1 ZINC000773033001 585629825 /nfs/dbraw/zinc/62/98/25/585629825.db2.gz AIMCAHLQVSZYQR-UHFFFAOYSA-N 0 3 241.276 0.005 20 30 BCEDHN CC(C#N)C(=O)NC[C@@H]1COC2(CCCC2)O1 ZINC000773691022 585642629 /nfs/dbraw/zinc/64/26/29/585642629.db2.gz ZCNANPVTISIHAZ-NXEZZACHSA-N 0 3 238.287 0.948 20 30 BCEDHN C=C(CO)C(=O)NCCN1CCC[C@H](C)C1 ZINC000773806505 585644244 /nfs/dbraw/zinc/64/42/44/585644244.db2.gz AYRIHJQHFVRKKQ-JTQLQIEISA-N 0 3 226.320 0.383 20 30 BCEDHN CON=CC(=O)NCCN1CCC(C)CC1 ZINC000773809196 585644257 /nfs/dbraw/zinc/64/42/57/585644257.db2.gz XEIRNOIWRKASFL-UHFFFAOYSA-N 0 3 227.308 0.467 20 30 BCEDHN C=CCNC(=O)C(C#N)C(=O)Cc1ccoc1 ZINC000773981032 585647586 /nfs/dbraw/zinc/64/75/86/585647586.db2.gz WIQZTQLPSRJDHT-JTQLQIEISA-N 0 3 232.239 0.833 20 30 BCEDHN C=C(CN(C)C)C(=O)N1CCOC2(CCC2)C1 ZINC000774094330 585650070 /nfs/dbraw/zinc/65/00/70/585650070.db2.gz XESLYBIQQXQLMZ-UHFFFAOYSA-N 0 3 238.331 0.886 20 30 BCEDHN C=C(CN(C)C)C(=O)N1CCOC[C@H]1C1CC1 ZINC000774094459 585650154 /nfs/dbraw/zinc/65/01/54/585650154.db2.gz YNQHJFAONUFXGK-LBPRGKRZSA-N 0 3 238.331 0.742 20 30 BCEDHN C=C(CN(C)C)C(=O)N[C@H](C)C(=O)N(C)CC ZINC000774094642 585650377 /nfs/dbraw/zinc/65/03/77/585650377.db2.gz FQSYNVOLSXWPPB-SNVBAGLBSA-N 0 3 241.335 0.087 20 30 BCEDHN C[C@H](C#N)COC(=O)C1CCN(C)C1=O ZINC000774213866 585653977 /nfs/dbraw/zinc/65/39/77/585653977.db2.gz BSCNSXMBHBTIBY-HTQZYQBOSA-N 0 3 210.233 0.168 20 30 BCEDHN C#C[C@H](NC1CCN(C=O)CC1)[C@H]1CCCO1 ZINC000774365426 585657076 /nfs/dbraw/zinc/65/70/76/585657076.db2.gz ZZPHELNVPQZJCL-QWHCGFSZSA-N 0 3 236.315 0.378 20 30 BCEDHN CC[N@@H+]1CCC(=NN=c2cc[n-]n2C)[C@H](C)C1 ZINC000774411320 585657846 /nfs/dbraw/zinc/65/78/46/585657846.db2.gz SIBLFNBWFJXIHB-SNVBAGLBSA-N 0 3 235.335 0.972 20 30 BCEDHN CC[N@H+]1CCC(=NN=c2cc[n-]n2C)[C@H](C)C1 ZINC000774411320 585657847 /nfs/dbraw/zinc/65/78/47/585657847.db2.gz SIBLFNBWFJXIHB-SNVBAGLBSA-N 0 3 235.335 0.972 20 30 BCEDHN CCN1CC[C@H]2CC[C@@H](C1)N2C(=O)C=NOC ZINC000774427730 585658613 /nfs/dbraw/zinc/65/86/13/585658613.db2.gz BONBOUCGJWWFRC-MNOVXSKESA-N 0 3 239.319 0.704 20 30 BCEDHN CON=CC(=O)N(C)[C@@H]1CCN(C)[C@H](C)C1 ZINC000774440261 585659164 /nfs/dbraw/zinc/65/91/64/585659164.db2.gz VDMQABYIJXYOTO-NXEZZACHSA-N 0 3 227.308 0.560 20 30 BCEDHN C#C[C@H](NC(=O)CN(C)CCC)[C@@H]1CCCO1 ZINC000775322355 585675596 /nfs/dbraw/zinc/67/55/96/585675596.db2.gz CCTWRVFSKOAAIU-RYUDHWBXSA-N 0 3 238.331 0.625 20 30 BCEDHN C#C[C@@H](NC(=O)CN(CC)CC)[C@H]1CCCO1 ZINC000775346036 585676275 /nfs/dbraw/zinc/67/62/75/585676275.db2.gz AXMRCTVULWREGC-VXGBXAGGSA-N 0 3 238.331 0.625 20 30 BCEDHN CCCCN(CCCO)CC(=O)NCCC#N ZINC000775560167 585679416 /nfs/dbraw/zinc/67/94/16/585679416.db2.gz COKXRIHVFXTTPB-UHFFFAOYSA-N 0 3 241.335 0.501 20 30 BCEDHN C#C[C@@H](NCCN1CCOCC1)[C@@H]1CCCO1 ZINC000775789688 585684707 /nfs/dbraw/zinc/68/47/07/585684707.db2.gz MYBXQOBIFUHKFP-OLZOCXBDSA-N 0 3 238.331 0.089 20 30 BCEDHN C#C[C@H](NC[C@H](O)Cn1cccn1)[C@H]1CCCO1 ZINC000775789140 585684827 /nfs/dbraw/zinc/68/48/27/585684827.db2.gz AXNGHXATUKNYOZ-RWMBFGLXSA-N 0 3 249.314 0.014 20 30 BCEDHN C#C[C@H](NCCC(=O)NC(C)C)[C@@H]1CCCO1 ZINC000775789201 585685012 /nfs/dbraw/zinc/68/50/12/585685012.db2.gz KZJPPHJHISTXCD-RYUDHWBXSA-N 0 3 238.331 0.672 20 30 BCEDHN C#C[C@@H](NCCc1cnn(C)c1)[C@H]1CCCO1 ZINC000775797820 585685042 /nfs/dbraw/zinc/68/50/42/585685042.db2.gz DZTDJJUUFDVCIZ-CHWSQXEVSA-N 0 3 233.315 0.733 20 30 BCEDHN C#C[C@H](NC[C@@H](O)COC(C)C)[C@@H]1CCCO1 ZINC000775799740 585685058 /nfs/dbraw/zinc/68/50/58/585685058.db2.gz MKOPZQSXJQNHJX-AGIUHOORSA-N 0 3 241.331 0.543 20 30 BCEDHN C=C(C)CN(CC)[C@@H]1CCC(=O)NC1=O ZINC000776103708 585690092 /nfs/dbraw/zinc/69/00/92/585690092.db2.gz YJGFVVQACJLADL-SECBINFHSA-N 0 3 210.277 0.690 20 30 BCEDHN COC[C@@H](C)N=NC1CCN2CCC[C@@H]12 ZINC000777894047 585722479 /nfs/dbraw/zinc/72/24/79/585722479.db2.gz FMHHGBLIHPLDRQ-KOLCDFICSA-N 0 3 211.309 0.835 20 30 BCEDHN C#CCCN1CCN(C[C@H](O)CSC)CC1 ZINC000778096743 585725612 /nfs/dbraw/zinc/72/56/12/585725612.db2.gz YXWNERLEPYJDHO-LBPRGKRZSA-N 0 3 242.388 0.351 20 30 BCEDHN CNC(=O)C(C#N)C(=O)[C@H](C)CCCOC ZINC000778294085 585730527 /nfs/dbraw/zinc/73/05/27/585730527.db2.gz JFPCGEZAPQSXAS-RKDXNWHRSA-N 0 3 226.276 0.504 20 30 BCEDHN C#CCCCN1CCN(CCO)[C@@H](C)C1 ZINC000778358322 585732259 /nfs/dbraw/zinc/73/22/59/585732259.db2.gz XPJOCAYLCSNDFF-LBPRGKRZSA-N 0 3 210.321 0.398 20 30 BCEDHN CC(C#N)C(=O)NCc1ccc(O)c(O)c1 ZINC000778918633 585742402 /nfs/dbraw/zinc/74/24/02/585742402.db2.gz MECBHYGAFMCOBA-SSDOTTSWSA-N 0 3 220.228 0.874 20 30 BCEDHN C#C[C@@H](NCCc1cn(C)nn1)[C@H]1CCCO1 ZINC000859258874 589025126 /nfs/dbraw/zinc/02/51/26/589025126.db2.gz VPRVVIBQZSPGLE-VXGBXAGGSA-N 0 3 234.303 0.128 20 30 BCEDHN C[C@@H]1CNC(NN=CC2CCOCC2)=N1 ZINC000779791212 585763868 /nfs/dbraw/zinc/76/38/68/585763868.db2.gz HWUGTCRVYYOSGU-MRVPVSSYSA-N 0 3 210.281 0.336 20 30 BCEDHN CC(=NNC1=NC[C@H](C)N1)c1nccs1 ZINC000779803338 585764940 /nfs/dbraw/zinc/76/49/40/585764940.db2.gz PIUUZZRMHSNOPR-LURJTMIESA-N 0 3 223.305 0.804 20 30 BCEDHN C#C[C@H](NC[C@@H](O)CC1(C#N)CC1)[C@@H]1CCCO1 ZINC000859257425 589025319 /nfs/dbraw/zinc/02/53/19/589025319.db2.gz BBBRUDSTRLQOEV-AVGNSLFASA-N 0 3 248.326 0.812 20 30 BCEDHN CC[C@@H]1C[C@H](C(=O)C(C#N)C(=O)NC)CCO1 ZINC000780313382 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0.792 20 30 BCEDHN C#C[C@H](CC)NC(=O)N[C@H]1CCCN(C)C1 ZINC000753171990 585254802 /nfs/dbraw/zinc/25/48/02/585254802.db2.gz MDZAQKXOMFKUSW-MNOVXSKESA-N 0 3 223.320 0.792 20 30 BCEDHN Cn1ccnc1C=NNC1=N[C@H]2CCCC[C@@H]2N1 ZINC000753934120 585272203 /nfs/dbraw/zinc/27/22/03/585272203.db2.gz FYMGEVGVTZLJFZ-UWVGGRQHSA-N 0 3 246.318 0.614 20 30 BCEDHN CC[C@@H]1CC[C@@H](C(=O)C(C#N)C(=O)NC)O1 ZINC000757307607 585331831 /nfs/dbraw/zinc/33/18/31/585331831.db2.gz WXOJYXGGXYHPKG-VGMNWLOBSA-N 0 3 224.260 0.399 20 30 BCEDHN C#CCCNC(=O)N[C@@H]1CN(C2CC2)C[C@H]1C ZINC000757749361 585345328 /nfs/dbraw/zinc/34/53/28/585345328.db2.gz AMHVAQHXDIJFFU-ZYHUDNBSSA-N 0 3 235.331 0.792 20 30 BCEDHN C#CCNC(=S)NCCN1CCCC1 ZINC000758187156 585351209 /nfs/dbraw/zinc/35/12/09/585351209.db2.gz BSRQCBHFPODOPV-UHFFFAOYSA-N 0 3 211.334 0.180 20 30 BCEDHN C#CCNC(=S)N(CCOC)CCN(C)C ZINC000758231429 585352355 /nfs/dbraw/zinc/35/23/55/585352355.db2.gz YGYCOESKZVSIAN-UHFFFAOYSA-N 0 3 243.376 0.004 20 30 BCEDHN C#CCNC(=S)N(C)[C@H]1CCN(C2CC2)C1 ZINC000758230763 585352624 /nfs/dbraw/zinc/35/26/24/585352624.db2.gz QSYXZCWBBQHTLH-NSHDSACASA-N 0 3 237.372 0.663 20 30 BCEDHN C#CCNC(=S)N(C)[C@H]1CCN(C)[C@@H](C)C1 ZINC000758247844 585352773 /nfs/dbraw/zinc/35/27/73/585352773.db2.gz SBTPFGJMWKUEBJ-QWRGUYRKSA-N 0 3 239.388 0.909 20 30 BCEDHN C#CCNC(=S)N(C)[C@H]1CCN(C)[C@H](C)C1 ZINC000758247838 585352831 /nfs/dbraw/zinc/35/28/31/585352831.db2.gz SBTPFGJMWKUEBJ-MNOVXSKESA-N 0 3 239.388 0.909 20 30 BCEDHN CCS(=O)(=O)CCN(C)C(=O)C(C)C#N ZINC000760046268 585384750 /nfs/dbraw/zinc/38/47/50/585384750.db2.gz CPJKTQZBNCUFLZ-MRVPVSSYSA-N 0 3 232.305 0.039 20 30 BCEDHN C#CCCN1CCN(C[C@@H]2CCOC2)CC1 ZINC000760843545 585399373 /nfs/dbraw/zinc/39/93/73/585399373.db2.gz LVVQTADIORKTRQ-ZDUSSCGKSA-N 0 3 222.332 0.664 20 30 BCEDHN C=CCC[C@H](O)CNC1(C(=O)NC)CCCC1 ZINC000760844192 585399423 /nfs/dbraw/zinc/39/94/23/585399423.db2.gz KSZXMGMFXWGMLV-NSHDSACASA-N 0 3 240.347 0.962 20 30 BCEDHN C#CCCN1CCC[C@@H]1CS(=O)(=O)NC ZINC000760858779 585400032 /nfs/dbraw/zinc/40/00/32/585400032.db2.gz AKBJJDFVCFREKH-SNVBAGLBSA-N 0 3 230.333 0.023 20 30 BCEDHN C=CCN1CC(=O)N(C2CCN(C)CC2)C1=O ZINC000760939199 585402325 /nfs/dbraw/zinc/40/23/25/585402325.db2.gz OEUHPXDXQVOFQH-UHFFFAOYSA-N 0 3 237.303 0.531 20 30 BCEDHN C=C(C)COCCNC(=S)NCCN(C)C ZINC000761829049 585419600 /nfs/dbraw/zinc/41/96/00/585419600.db2.gz RCGVKEJOFHKBSG-UHFFFAOYSA-N 0 3 245.392 0.605 20 30 BCEDHN C[C@@H]1CN(C)CC1N=Nc1cnn(C)c1 ZINC000761861005 585420605 /nfs/dbraw/zinc/42/06/05/585420605.db2.gz RVCPVUOUAXJHHB-MRVPVSSYSA-N 0 3 207.281 0.770 20 30 BCEDHN CC(C)NC(=O)C(C#N)C(=O)[C@H]1CCSC1 ZINC000762070048 585425473 /nfs/dbraw/zinc/42/54/73/585425473.db2.gz UNJSLUYYVBKZMR-IUCAKERBSA-N 0 3 240.328 0.973 20 30 BCEDHN CC(C)NC(=O)C(C#N)C(=O)[C@@H]1CCSC1 ZINC000762070046 585425482 /nfs/dbraw/zinc/42/54/82/585425482.db2.gz UNJSLUYYVBKZMR-BDAKNGLRSA-N 0 3 240.328 0.973 20 30 BCEDHN C=CCNC(=O)C(C#N)C(=O)[C@H]1CCSC1 ZINC000762067482 585425489 /nfs/dbraw/zinc/42/54/89/585425489.db2.gz HRVCPMSOUZDABI-IUCAKERBSA-N 0 3 238.312 0.751 20 30 BCEDHN C=CCNC(=O)C(C#N)C(=O)[C@@H]1CCSC1 ZINC000762067475 585425616 /nfs/dbraw/zinc/42/56/16/585425616.db2.gz HRVCPMSOUZDABI-BDAKNGLRSA-N 0 3 238.312 0.751 20 30 BCEDHN CC(=NNC(=N)N)c1ccc(C#N)s1 ZINC000762445950 585432327 /nfs/dbraw/zinc/43/23/27/585432327.db2.gz BVJIKJRZRTVINW-UHFFFAOYSA-N 0 3 207.262 0.827 20 30 BCEDHN C[C@H](C#N)CNC(=O)C1(N(C)C)CCC1 ZINC000762979332 585440549 /nfs/dbraw/zinc/44/05/49/585440549.db2.gz JHJGEOKZWAUTDQ-SECBINFHSA-N 0 3 209.293 0.747 20 30 BCEDHN C=CCN(CC=C)C(=O)CN[C@@H](CO)C1CC1 ZINC000763078133 585442912 /nfs/dbraw/zinc/44/29/12/585442912.db2.gz CWXUXSPKAAEMNP-LBPRGKRZSA-N 0 3 238.331 0.548 20 30 BCEDHN C=C(CN(C)C)C(=O)Nc1ccccc1C(N)=O ZINC000763996644 585458573 /nfs/dbraw/zinc/45/85/73/585458573.db2.gz QUCKTVSFVZYGSI-UHFFFAOYSA-N 0 3 247.298 0.842 20 30 BCEDHN C=C(CN(C)C)C(=O)NCc1nccs1 ZINC000764314503 585463559 /nfs/dbraw/zinc/46/35/59/585463559.db2.gz YSBQJIKLKIZTKQ-UHFFFAOYSA-N 0 3 225.317 0.877 20 30 BCEDHN C=C(CN(C)C)C(=O)N1CCSCC1 ZINC000764334002 585463673 /nfs/dbraw/zinc/46/36/73/585463673.db2.gz ICPPAGXRPKIYGF-UHFFFAOYSA-N 0 3 214.334 0.680 20 30 BCEDHN C=C(CN(C)C)C(=O)N(C)[C@H](C)CC#N ZINC000764498463 585466796 /nfs/dbraw/zinc/46/67/96/585466796.db2.gz HQOBMLHDVBMPPA-SNVBAGLBSA-N 0 3 209.293 0.865 20 30 BCEDHN C=C(CN(C)C)C(=O)N[C@@H](CC)COC ZINC000764537168 585467295 /nfs/dbraw/zinc/46/72/95/585467295.db2.gz KUUQKHLTKVIIHM-JTQLQIEISA-N 0 3 214.309 0.645 20 30 BCEDHN C=C(CN(C)C)C(=O)NCCn1cccc1 ZINC000764577434 585468057 /nfs/dbraw/zinc/46/80/57/585468057.db2.gz POPDDOIKOHDELD-UHFFFAOYSA-N 0 3 221.304 0.722 20 30 BCEDHN C=C(CN(C)C)C(=O)NCCSCCCO ZINC000764606819 585468952 /nfs/dbraw/zinc/46/89/52/585468952.db2.gz AMHMBOWVZKYUGG-UHFFFAOYSA-N 0 3 246.376 0.336 20 30 BCEDHN C=C(CN(C)C)C(=O)NC[C@@H](O)C(C)C ZINC000764629584 585469398 /nfs/dbraw/zinc/46/93/98/585469398.db2.gz KXSRWTQMCBOESP-SNVBAGLBSA-N 0 3 214.309 0.237 20 30 BCEDHN C=C(CN(C)C)C(=O)NC[C@H](O)c1ccccc1 ZINC000764627975 585469494 /nfs/dbraw/zinc/46/94/94/585469494.db2.gz GBMXSEMBJNYONV-ZDUSSCGKSA-N 0 3 248.326 0.954 20 30 BCEDHN C=C(CN(C)C)C(=O)N1CCC[C@@H]1C[C@@H](C)O ZINC000764626092 585469524 /nfs/dbraw/zinc/46/95/24/585469524.db2.gz MHMDQEWBQXTRFG-VXGBXAGGSA-N 0 3 240.347 0.866 20 30 BCEDHN C=C(C[NH+](C)C)C(=O)Nc1ncccc1[O-] ZINC000764666281 585470417 /nfs/dbraw/zinc/47/04/17/585470417.db2.gz NJPHENNYSINKTL-UHFFFAOYSA-N 0 3 221.260 0.844 20 30 BCEDHN C=C(CN(C)C)C(=O)NCC1(OC)CCC1 ZINC000764666362 585470476 /nfs/dbraw/zinc/47/04/76/585470476.db2.gz OSQSTBLTKOPMRC-UHFFFAOYSA-N 0 3 226.320 0.790 20 30 BCEDHN CC(C#N)C(=O)N[C@H]1CCCCC12OCCO2 ZINC000764913939 585477576 /nfs/dbraw/zinc/47/75/76/585477576.db2.gz OUSJZBPEYZKQHF-ZJUUUORDSA-N 0 3 238.287 0.948 20 30 BCEDHN C#CC(=O)NC[C@@H]1CCCCN1C1CC1 ZINC000765804290 585492777 /nfs/dbraw/zinc/49/27/77/585492777.db2.gz VMZBWDRFYGYYBX-NSHDSACASA-N 0 3 206.289 0.753 20 30 BCEDHN CC(=NNC1=NC[C@H](C)N1)c1ccnn1C ZINC000766029125 585496539 /nfs/dbraw/zinc/49/65/39/585496539.db2.gz IUVZAWNKPYBJDQ-ZETCQYMHSA-N 0 3 220.280 0.081 20 30 BCEDHN CCO[C@H]1CCCC1=NNC1=N[C@H](C)CN1 ZINC000766455960 585502829 /nfs/dbraw/zinc/50/28/29/585502829.db2.gz VTPQXVBNVNQBSX-SCZZXKLOSA-N 0 3 224.308 0.869 20 30 BCEDHN C#CCCCN1C[C@@H]2[C@H](C1)OCCN2C ZINC000766906987 585511304 /nfs/dbraw/zinc/51/13/04/585511304.db2.gz NJMWKLQYFNYVLK-NEPJUHHUSA-N 0 3 208.305 0.415 20 30 BCEDHN C#CCCCN1CC[C@@H](S(=O)(=O)NC)C1 ZINC000766932024 585512262 /nfs/dbraw/zinc/51/22/62/585512262.db2.gz PCCYBUQQBAXXQH-SNVBAGLBSA-N 0 3 230.333 0.023 20 30 BCEDHN C#CCCCN1CC[C@H](S(=O)(=O)NC)C1 ZINC000766932023 585512309 /nfs/dbraw/zinc/51/23/09/585512309.db2.gz PCCYBUQQBAXXQH-JTQLQIEISA-N 0 3 230.333 0.023 20 30 BCEDHN C#CCNC(=O)CN(C)CCCn1ccnc1C ZINC000767449100 585520583 /nfs/dbraw/zinc/52/05/83/585520583.db2.gz IDVKKHMDSYRESJ-UHFFFAOYSA-N 0 3 248.330 0.263 20 30 BCEDHN C=CCNC(=O)C(C#N)C(=O)[C@H]1C[C@@H]1C ZINC000769285423 585552490 /nfs/dbraw/zinc/55/24/90/585552490.db2.gz ZAGGRASURRKBNY-CIUDSAMLSA-N 0 3 206.245 0.653 20 30 BCEDHN C#C[C@H](NC[C@@H](O)CCOCC)[C@H]1CCCO1 ZINC000769790117 585563432 /nfs/dbraw/zinc/56/34/32/585563432.db2.gz URVHOISIQXCYCJ-RWMBFGLXSA-N 0 3 241.331 0.544 20 30 BCEDHN C#C[C@@H](C)N(C)CCCN1CCOC1=O ZINC000769963522 585568003 /nfs/dbraw/zinc/56/80/03/585568003.db2.gz VTUNWHBPPCGSDY-SNVBAGLBSA-N 0 3 210.277 0.782 20 30 BCEDHN C#Cc1ccc(C(=O)N[C@@H](C)CN(C)C)cn1 ZINC000805423028 585591853 /nfs/dbraw/zinc/59/18/53/585591853.db2.gz NVKVCICJZWKQOT-JTQLQIEISA-N 0 3 231.299 0.743 20 30 BCEDHN C=CCCCOC(=O)C1CCN(C)C1=O ZINC000772522013 585617493 /nfs/dbraw/zinc/61/74/93/585617493.db2.gz UCLAVLJFADFFRD-SECBINFHSA-N 0 3 211.261 0.974 20 30 BCEDHN CNC(=O)C(C#N)C(=O)COC1(C)CCC1 ZINC000772971320 585628511 /nfs/dbraw/zinc/62/85/11/585628511.db2.gz LEGYCHMBXWCSFM-MRVPVSSYSA-N 0 3 224.260 0.400 20 30 BCEDHN CN1CCC(ONC(=O)c2c[nH]c(C#N)c2)CC1 ZINC000773550797 585640451 /nfs/dbraw/zinc/64/04/51/585640451.db2.gz LWGUOFVJKRNFAR-UHFFFAOYSA-N 0 3 248.286 0.642 20 30 BCEDHN C#C[C@@H](C)NC(=O)N[C@@H]1CCN(CC2CC2)C1 ZINC000773596290 585641361 /nfs/dbraw/zinc/64/13/61/585641361.db2.gz ADJGIHPWVRHMCU-ZYHUDNBSSA-N 0 3 235.331 0.792 20 30 BCEDHN CC(C#N)C(=O)NC[C@H]1COC2(CCCC2)O1 ZINC000773691027 585642504 /nfs/dbraw/zinc/64/25/04/585642504.db2.gz ZCNANPVTISIHAZ-ZJUUUORDSA-N 0 3 238.287 0.948 20 30 BCEDHN CON=CC(=O)N(C)C1CCN(C)CC1 ZINC000773692776 585642638 /nfs/dbraw/zinc/64/26/38/585642638.db2.gz KPTKJGIMVHCFNT-UHFFFAOYSA-N 0 3 213.281 0.171 20 30 BCEDHN CON=CC(=O)N1CCN(C2CCCC2)CC1 ZINC000773773281 585643681 /nfs/dbraw/zinc/64/36/81/585643681.db2.gz QUQOMCVYGGLLNF-UHFFFAOYSA-N 0 3 239.319 0.705 20 30 BCEDHN C=C(CN(C)C)C(=O)N1CCC(C)(O)CC1 ZINC000774045278 585649051 /nfs/dbraw/zinc/64/90/51/585649051.db2.gz UFYNHAYSKHVPPC-UHFFFAOYSA-N 0 3 226.320 0.478 20 30 BCEDHN CON=CC(=O)N[C@@H]1C[C@@H](C)N(C2CC2)C1 ZINC000774039100 585649087 /nfs/dbraw/zinc/64/90/87/585649087.db2.gz FRUFOOOOJUZVQG-RKDXNWHRSA-N 0 3 225.292 0.360 20 30 BCEDHN C=C(CN(C)C)C(=O)N1CCN2CCC1CC2 ZINC000774095662 585650288 /nfs/dbraw/zinc/65/02/88/585650288.db2.gz LIZWJDXZNHGKML-UHFFFAOYSA-N 0 3 237.347 0.411 20 30 BCEDHN C#CC[C@@H](OC(=O)C1CCN(C)C1=O)C1CC1 ZINC000774156860 585652181 /nfs/dbraw/zinc/65/21/81/585652181.db2.gz VEOGEFYNWNVEMC-WDEREUQCSA-N 0 3 235.283 0.810 20 30 BCEDHN C[C@H](OC(=O)C1CCN(C)C1=O)C(C)(C)C#N ZINC000774232236 585654809 /nfs/dbraw/zinc/65/48/09/585654809.db2.gz JPAAJMVDTBCKCW-IUCAKERBSA-N 0 3 238.287 0.946 20 30 BCEDHN CN1c2ccc(C=NNC(=N)N)cc2CCC1=O ZINC000774364091 585656903 /nfs/dbraw/zinc/65/69/03/585656903.db2.gz QGHILOZSLZYXTH-UHFFFAOYSA-N 0 3 245.286 0.413 20 30 BCEDHN CON=CC(=O)NC[C@H](C)N1CCC[C@H](C)C1 ZINC000774383814 585657223 /nfs/dbraw/zinc/65/72/23/585657223.db2.gz YVFUEKUZLZUKSY-QWRGUYRKSA-N 0 3 241.335 0.855 20 30 BCEDHN CON=CC(=O)NC[C@@H](C)N1CCC(C)CC1 ZINC000774409654 585657470 /nfs/dbraw/zinc/65/74/70/585657470.db2.gz OTVCAORVSROYLK-LLVKDONJSA-N 0 3 241.335 0.855 20 30 BCEDHN CON=CC(=O)N[C@@H](C)CN1CCC[C@H](C)C1 ZINC000774404737 585657578 /nfs/dbraw/zinc/65/75/78/585657578.db2.gz UMWFWAAHWOZTCW-QWRGUYRKSA-N 0 3 241.335 0.855 20 30 BCEDHN CON=CC(=O)N(C)[C@@H]1CCN(C)[C@@H](C)C1 ZINC000774440290 585658968 /nfs/dbraw/zinc/65/89/68/585658968.db2.gz VDMQABYIJXYOTO-VHSXEESVSA-N 0 3 227.308 0.560 20 30 BCEDHN C#C[C@H](NC(=O)[C@@H](CC)N(C)C)[C@H]1CCCO1 ZINC000775353040 585676401 /nfs/dbraw/zinc/67/64/01/585676401.db2.gz ZNPBMQAHIUPPNK-QJPTWQEYSA-N 0 3 238.331 0.624 20 30 BCEDHN C#C[C@H](C)NC(=O)CCN1CCN(CC)CC1 ZINC000775382756 585676817 /nfs/dbraw/zinc/67/68/17/585676817.db2.gz YPKKLFFENGBVHO-LBPRGKRZSA-N 0 3 237.347 0.152 20 30 BCEDHN C#CCCN1CCN(CCC(=O)OC)C[C@H]1C ZINC000775561980 585679609 /nfs/dbraw/zinc/67/96/09/585679609.db2.gz ZOUPMBWGVUBJFL-GFCCVEGCSA-N 0 3 238.331 0.579 20 30 BCEDHN C#C[C@H](NCCn1ccnc1C)[C@H]1CCCO1 ZINC000775789921 585684737 /nfs/dbraw/zinc/68/47/37/585684737.db2.gz FEUCRPMKTKNIOZ-QWHCGFSZSA-N 0 3 233.315 0.962 20 30 BCEDHN C#C[C@H](NCCN1CCOCC1)[C@H]1CCCO1 ZINC000775789689 585684756 /nfs/dbraw/zinc/68/47/56/585684756.db2.gz MYBXQOBIFUHKFP-QWHCGFSZSA-N 0 3 238.331 0.089 20 30 BCEDHN C#C[C@H](NCCC1OCCCO1)[C@@H]1CCCO1 ZINC000775794818 585685077 /nfs/dbraw/zinc/68/50/77/585685077.db2.gz KHMQGIIGNOWAPR-RYUDHWBXSA-N 0 3 239.315 0.910 20 30 BCEDHN C#C[C@H](NCCc1cnn(C)c1)[C@@H]1CCCO1 ZINC000775797826 585685102 /nfs/dbraw/zinc/68/51/02/585685102.db2.gz DZTDJJUUFDVCIZ-STQMWFEESA-N 0 3 233.315 0.733 20 30 BCEDHN C#C[C@@H](NCCN1CCCC1=O)[C@@H]1CCCO1 ZINC000775801042 585685458 /nfs/dbraw/zinc/68/54/58/585685458.db2.gz VYBSSNULSNDBMN-NEPJUHHUSA-N 0 3 236.315 0.379 20 30 BCEDHN C#CCCCNC(=O)NCC1=CCN(C)CC1 ZINC000776049707 585689537 /nfs/dbraw/zinc/68/95/37/585689537.db2.gz MQPYNYSDUVOZGQ-UHFFFAOYSA-N 0 3 235.331 0.961 20 30 BCEDHN CN(C)c1ccncc1C=NN1CCOCC1 ZINC000776183905 585692156 /nfs/dbraw/zinc/69/21/56/585692156.db2.gz TUJLRXDDNVMXMO-UHFFFAOYSA-N 0 3 234.303 0.814 20 30 BCEDHN C#CCCN1CCN(C[C@@H](C)CO)CC1 ZINC000776594554 585702241 /nfs/dbraw/zinc/70/22/41/585702241.db2.gz MKUDMNCWZDLFHQ-GFCCVEGCSA-N 0 3 210.321 0.256 20 30 BCEDHN C#CCCN1CCN(CCC(=O)OCC)CC1 ZINC000776592740 585702418 /nfs/dbraw/zinc/70/24/18/585702418.db2.gz MKTYQZALCSXLTQ-UHFFFAOYSA-N 0 3 238.331 0.581 20 30 BCEDHN C#CC(=O)N1C[C@@H](SC)[C@@H](N2CCCC2)C1 ZINC000777319801 585710341 /nfs/dbraw/zinc/71/03/41/585710341.db2.gz RZJBZRHGVZWIAF-WDEREUQCSA-N 0 3 238.356 0.658 20 30 BCEDHN C#CC(=O)N(C)[C@H](C)C1CCN(C)CC1 ZINC000778408853 585734268 /nfs/dbraw/zinc/73/42/68/585734268.db2.gz DTTXTZJTERJXER-SNVBAGLBSA-N 0 3 208.305 0.808 20 30 BCEDHN C[C@@H]1CNC(NN=C2CN(C3CC3)C[C@H]2C)=N1 ZINC000779786488 585763298 /nfs/dbraw/zinc/76/32/98/585763298.db2.gz RFOOVOGDFKWONB-RKDXNWHRSA-N 0 3 235.335 0.394 20 30 BCEDHN CCC(=NNC1=NC[C@@H](C)N1)c1cnn(C)c1 ZINC000779791409 585763902 /nfs/dbraw/zinc/76/39/02/585763902.db2.gz ISZKVIMZISOVBF-MRVPVSSYSA-N 0 3 234.307 0.472 20 30 BCEDHN COCCCC(C)=NNC1=N[C@@H](C)CN1 ZINC000779794974 585764255 /nfs/dbraw/zinc/76/42/55/585764255.db2.gz NREKRPAMPQENOC-VIFPVBQESA-N 0 3 212.297 0.726 20 30 BCEDHN C[C@@H]1CN=C(NN=Cc2ccn(C)c2)N1 ZINC000779795253 585764476 /nfs/dbraw/zinc/76/44/76/585764476.db2.gz REQNXPVRPILBBM-MRVPVSSYSA-N 0 3 205.265 0.296 20 30 BCEDHN CC(C[C@H]1CCOC1)=NNC1=N[C@H](C)CN1 ZINC000779794337 585764505 /nfs/dbraw/zinc/76/45/05/585764505.db2.gz GTPAVVWPMQYCSS-NXEZZACHSA-N 0 3 224.308 0.726 20 30 BCEDHN C#C[C@H](NC[C@@H](O)CC1(C#N)CC1)[C@H]1CCCO1 ZINC000859257427 589025372 /nfs/dbraw/zinc/02/53/72/589025372.db2.gz BBBRUDSTRLQOEV-RWMBFGLXSA-N 0 3 248.326 0.812 20 30 BCEDHN C[C@@H]1CC(N=Nc2ccncc2)CN1C ZINC000779810026 585766203 /nfs/dbraw/zinc/76/62/03/585766203.db2.gz XWESYSAKQUWHKC-SECBINFHSA-N 0 3 204.277 0.995 20 30 BCEDHN Nc1ncc(C=NNCCN2CCCCC2)cn1 ZINC000781589932 585800003 /nfs/dbraw/zinc/80/00/03/585800003.db2.gz RGAVQCYZMAHVIG-UHFFFAOYSA-N 0 3 248.334 0.468 20 30 BCEDHN C#CCCN1CCN(CCO)C(C)(C)C1 ZINC000781960465 585805949 /nfs/dbraw/zinc/80/59/49/585805949.db2.gz JRILMLYKFAGNOU-UHFFFAOYSA-N 0 3 210.321 0.398 20 30 BCEDHN CC(C#N)C(=O)N[C@H]1CCCC2(C1)OCCO2 ZINC000782865621 585825055 /nfs/dbraw/zinc/82/50/55/585825055.db2.gz RCNRFFGOPJJDJB-UWVGGRQHSA-N 0 3 238.287 0.948 20 30 BCEDHN CN1CCC(NC(=S)NCCCC#N)CC1 ZINC000783757122 585842135 /nfs/dbraw/zinc/84/21/35/585842135.db2.gz ONWLBJDIEIWZJQ-UHFFFAOYSA-N 0 3 240.376 0.848 20 30 BCEDHN N=C(N)NN=C1CCC(=O)Nc2ccccc21 ZINC000783823238 585844187 /nfs/dbraw/zinc/84/41/87/585844187.db2.gz DBKHOIVGEQAKCV-UHFFFAOYSA-N 0 3 231.259 0.606 20 30 BCEDHN Cc1nn(-c2ccncc2)cc1C=NNC(=N)N ZINC000783824325 585844295 /nfs/dbraw/zinc/84/42/95/585844295.db2.gz QGJYDEFKYHOITK-UHFFFAOYSA-N 0 3 243.274 0.393 20 30 BCEDHN C[C@@H]1C[C@@H](C(=O)C(C#N)C(=O)NC2CC2)CO1 ZINC000784491089 585861369 /nfs/dbraw/zinc/86/13/69/585861369.db2.gz NZKGWWPXCPEIMV-MRTMQBJTSA-N 0 3 236.271 0.399 20 30 BCEDHN C#CCNC(=O)CN[C@@]1(C)CCO[C@H]1C1CC1 ZINC000784592618 585864264 /nfs/dbraw/zinc/86/42/64/585864264.db2.gz KRRNXPGNDIHRAY-STQMWFEESA-N 0 3 236.315 0.283 20 30 BCEDHN C#CCOCCNC(=O)[C@@H](CC)N(CC)CC ZINC000784602365 585864486 /nfs/dbraw/zinc/86/44/86/585864486.db2.gz YUZNSRIIJWFSHT-GFCCVEGCSA-N 0 3 240.347 0.873 20 30 BCEDHN C#CCOCCNC(=O)[C@H](CC)N(CC)CC ZINC000784602366 585864649 /nfs/dbraw/zinc/86/46/49/585864649.db2.gz YUZNSRIIJWFSHT-LBPRGKRZSA-N 0 3 240.347 0.873 20 30 BCEDHN C#CCNC(=O)CN1CC[C@H](C)C[C@H]1[C@@H](C)O ZINC000785546048 585875533 /nfs/dbraw/zinc/87/55/33/585875533.db2.gz KXQPQDGMRVKUCN-TUAOUCFPSA-N 0 3 238.331 0.217 20 30 BCEDHN CC(=NNC(=N)N)c1cnn(C(C)C)c1C ZINC000787152090 585902098 /nfs/dbraw/zinc/90/20/98/585902098.db2.gz PVVFUAGZJNHXBI-UHFFFAOYSA-N 0 3 222.296 0.979 20 30 BCEDHN C=C(C)[C@H](CO)N1CC[C@H](C(=O)OC)[C@@H]1C ZINC000787324760 585906940 /nfs/dbraw/zinc/90/69/40/585906940.db2.gz MCNQZROMYRXMHP-DCAQKATOSA-N 0 3 227.304 0.807 20 30 BCEDHN N#CCCNC(=O)N[C@H]1CCN(CC2CC2)C1 ZINC000787371881 585908269 /nfs/dbraw/zinc/90/82/69/585908269.db2.gz XCICOJXRPOYPSA-NSHDSACASA-N 0 3 236.319 0.684 20 30 BCEDHN C1C[C@@H]2C(N=N[C@H]3CCOC3)CCN2C1 ZINC000788447589 585924105 /nfs/dbraw/zinc/92/41/05/585924105.db2.gz OKNIQXWCOXMRNG-GXSJLCMTSA-N 0 3 209.293 0.589 20 30 BCEDHN C#CCN(C)C[C@@H](O)CC1(C#N)CCOCC1 ZINC000859276582 589026846 /nfs/dbraw/zinc/02/68/46/589026846.db2.gz ZXVLNHFSKIBOKI-LBPRGKRZSA-N 0 3 236.315 0.623 20 30 BCEDHN C=C(CO)C(=O)NCc1cccc(CN(C)C)c1 ZINC000791315206 585977154 /nfs/dbraw/zinc/97/71/54/585977154.db2.gz DWGPNCHDDFJGPS-UHFFFAOYSA-N 0 3 248.326 0.913 20 30 BCEDHN C=C(CO)C(=O)NC[C@H](C)N(C)C1CC1 ZINC000791347941 585978289 /nfs/dbraw/zinc/97/82/89/585978289.db2.gz AFCKAHVLFRAXDM-VIFPVBQESA-N 0 3 212.293 0.134 20 30 BCEDHN C=C(CO)C(=O)N(C)[C@H]1CCN(C)C[C@@H]1C ZINC000791370890 585979205 /nfs/dbraw/zinc/97/92/05/585979205.db2.gz SHKLEKMZJWQPBC-ONGXEEELSA-N 0 3 226.320 0.334 20 30 BCEDHN C=C(CO)C(=O)N(C)[C@@H]1CCN(C)C[C@@H]1C ZINC000791370887 585979398 /nfs/dbraw/zinc/97/93/98/585979398.db2.gz SHKLEKMZJWQPBC-GXSJLCMTSA-N 0 3 226.320 0.334 20 30 BCEDHN C=C(CN(C)C)C(=O)N(C)C[C@@H]1CCC[C@H]1O ZINC000791388599 585980059 /nfs/dbraw/zinc/98/00/59/585980059.db2.gz AMTJEMQYDVIIKA-NWDGAFQWSA-N 0 3 240.347 0.724 20 30 BCEDHN NC(=O)[C@@H]1CCN(CC#Cc2ccccc2)C1 ZINC000792217282 585997957 /nfs/dbraw/zinc/99/79/57/585997957.db2.gz MPQVQZQPZTXRRZ-CYBMUJFWSA-N 0 3 228.295 0.845 20 30 BCEDHN C#CCNC(=O)CN1CCCCC[C@H]1CCO ZINC000792924336 586006983 /nfs/dbraw/zinc/00/69/83/586006983.db2.gz HOPVZBKNDLBNGA-LBPRGKRZSA-N 0 3 238.331 0.363 20 30 BCEDHN C=C(CN(C)C)C(=O)N[C@H](CO)C1CCCC1 ZINC000794174400 586033715 /nfs/dbraw/zinc/03/37/15/586033715.db2.gz YGVBSGPBCDTMGA-GFCCVEGCSA-N 0 3 240.347 0.772 20 30 BCEDHN CO[C@@H]1CCCC(=NNC2=N[C@H](C)CN2)C1 ZINC000794530381 586042304 /nfs/dbraw/zinc/04/23/04/586042304.db2.gz LLLPOFPMYMUXNP-PSASIEDQSA-N 0 3 224.308 0.869 20 30 BCEDHN COC(=O)[C@H]1CCCC(=Nn2cnnc2)C1 ZINC000794857579 586050627 /nfs/dbraw/zinc/05/06/27/586050627.db2.gz VVWYGWUNVCOUJH-QMMMGPOBSA-N 0 3 222.248 0.845 20 30 BCEDHN C[C@@H]1COC(=O)C1=NNCCN1CCCCC1 ZINC000794897963 586054077 /nfs/dbraw/zinc/05/40/77/586054077.db2.gz WAJLZNKRDCZHMJ-SNVBAGLBSA-N 0 3 239.319 0.611 20 30 BCEDHN C=CCNN=C1CCN(CCC(=O)OC)CC1 ZINC000794998612 586063517 /nfs/dbraw/zinc/06/35/17/586063517.db2.gz OKQHQYCZUBSCKW-UHFFFAOYSA-N 0 3 239.319 0.777 20 30 BCEDHN C=CCOCCCOC(=O)C1CCN(C)C1=O ZINC000795598592 586088205 /nfs/dbraw/zinc/08/82/05/586088205.db2.gz SKYJJUDPCKKXGN-JTQLQIEISA-N 0 3 241.287 0.601 20 30 BCEDHN CC(COC(=O)c1ccc(C#N)o1)[N+](=O)[O-] ZINC000797279842 586124937 /nfs/dbraw/zinc/12/49/37/586124937.db2.gz LIOGJHHDSUKVOO-LURJTMIESA-N 0 3 224.172 0.973 20 30 BCEDHN C#CCC[C@@H](O)CNC(=O)CN(CC)CC ZINC000799079537 586155996 /nfs/dbraw/zinc/15/59/96/586155996.db2.gz PTOIOIHESBEKQI-LLVKDONJSA-N 0 3 226.320 0.219 20 30 BCEDHN C#CCCN1CCN(C[C@H](C)O)C[C@@H]1C ZINC000800374257 586213542 /nfs/dbraw/zinc/21/35/42/586213542.db2.gz MGVFGTWHLOQFMC-RYUDHWBXSA-N 0 3 210.321 0.397 20 30 BCEDHN C#CCCN1CCN(C[C@H](C)O)C[C@H]1C ZINC000800374255 586213587 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C=C(CN(C)C)C(=O)NCc1snnc1C ZINC000817019914 586779052 /nfs/dbraw/zinc/77/90/52/586779052.db2.gz AMMHKMSWMUZCOE-UHFFFAOYSA-N 0 3 240.332 0.581 20 30 BCEDHN C=C(CN(C)C)C(=O)NC1(CCO)CC1 ZINC000817132036 586783297 /nfs/dbraw/zinc/78/32/97/586783297.db2.gz CTCQWLNXTSLYNS-UHFFFAOYSA-N 0 3 212.293 0.135 20 30 BCEDHN C=CCOCCN[C@@H]1CCN[C@@H]1C(=O)OCC ZINC000817921636 586839898 /nfs/dbraw/zinc/83/98/98/586839898.db2.gz FLPGXLLJUZVXNR-MNOVXSKESA-N 0 3 242.319 0.072 20 30 BCEDHN C#CC(=O)N1CC[C@@]2(C1)CCCN(C)C2 ZINC000818169855 586877906 /nfs/dbraw/zinc/87/79/06/586877906.db2.gz IJGVTVFEPZNTIS-LBPRGKRZSA-N 0 3 206.289 0.564 20 30 BCEDHN CON=CC(=O)N1CC[C@@]2(C1)CCCN(C)C2 ZINC000818179383 586879238 /nfs/dbraw/zinc/87/92/38/586879238.db2.gz ZRRHWFKTFMIPIW-LBPRGKRZSA-N 0 3 239.319 0.563 20 30 BCEDHN C#CCN(C)CCCNC(=O)/C=C\COC ZINC000818593069 586904241 /nfs/dbraw/zinc/90/42/41/586904241.db2.gz KHUSWORPAFCSOP-ALCCZGGFSA-N 0 3 224.304 0.260 20 30 BCEDHN C#CCN(C)CCCNC(=O)C1=COCC1 ZINC000818599323 586904957 /nfs/dbraw/zinc/90/49/57/586904957.db2.gz JIZPQNBAGXTDMC-UHFFFAOYSA-N 0 3 222.288 0.362 20 30 BCEDHN C#CCSCCNC[C@H](C)S(C)(=O)=O ZINC000819092875 586930009 /nfs/dbraw/zinc/93/00/09/586930009.db2.gz GLTDAVXFRUREFU-VIFPVBQESA-N 0 3 235.374 0.376 20 30 BCEDHN C#CCOCCNC[C@H](O)c1ccccc1 ZINC000819224955 586940462 /nfs/dbraw/zinc/94/04/62/586940462.db2.gz RMAWMJROHVCHHJ-ZDUSSCGKSA-N 0 3 219.284 0.959 20 30 BCEDHN C=CCn1cc(CNC(=O)C(=C)CN(C)C)nn1 ZINC000819605986 586981147 /nfs/dbraw/zinc/98/11/47/586981147.db2.gz KFQRROLPGPLIPZ-UHFFFAOYSA-N 0 3 249.318 0.198 20 30 BCEDHN OCCN1CCC(N=Nc2ccccn2)CC1 ZINC000819806645 586996118 /nfs/dbraw/zinc/99/61/18/586996118.db2.gz UOWWUPIXNNEIQF-UHFFFAOYSA-N 0 3 234.303 0.938 20 30 BCEDHN OCCN1CCC(N=Nc2cccnn2)CC1 ZINC000819808879 586996636 /nfs/dbraw/zinc/99/66/36/586996636.db2.gz XGXRRXMCBPYUGT-UHFFFAOYSA-N 0 3 235.291 0.333 20 30 BCEDHN OCCN1CCC(=NOC2CCOCC2)CC1 ZINC000819810037 586996648 /nfs/dbraw/zinc/99/66/48/586996648.db2.gz 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BCEDHN C=C(CN(C)C)C(=O)N1CC[C@@H]2CC[C@@H](O)[C@@H]21 ZINC000863733632 589313913 /nfs/dbraw/zinc/31/39/13/589313913.db2.gz SUZBSVAGCPLJFN-QJPTWQEYSA-N 0 3 238.331 0.476 20 30 BCEDHN CCC(C#N)C(=O)N1C[C@@H]2COC(=O)[C@@H]2C1 ZINC000863752547 589314508 /nfs/dbraw/zinc/31/45/08/589314508.db2.gz ZAXZHUWBXVKDKZ-IWSPIJDZSA-N 0 3 222.244 0.168 20 30 BCEDHN C#CC[C@@H](CCOC)NC(=O)Cc1nc[nH]c1C ZINC000863782277 589317200 /nfs/dbraw/zinc/31/72/00/589317200.db2.gz XFFMGCGHUXLZRT-NSHDSACASA-N 0 3 249.314 0.805 20 30 BCEDHN C#CC[C@H](CCOC)NC(=O)C(=C)CN(C)C ZINC000863781149 589317242 /nfs/dbraw/zinc/31/72/42/589317242.db2.gz ITIQNAHISUSFIK-GFCCVEGCSA-N 0 3 238.331 0.649 20 30 BCEDHN C#CC[C@@H](CCOC)NC(=O)[C@@H](CC)N(C)C ZINC000863785096 589317852 /nfs/dbraw/zinc/31/78/52/589317852.db2.gz ADGGUWCJKAMOFL-NWDGAFQWSA-N 0 3 240.347 0.871 20 30 BCEDHN C=CCCCC(=O)NCCN1CC[C@H](O)C1 ZINC000863832495 589322409 /nfs/dbraw/zinc/32/24/09/589322409.db2.gz YFKKNUYZTOHVAW-NSHDSACASA-N 0 3 226.320 0.526 20 30 BCEDHN C#CCN(C[C@@H](O)C[C@](C)(O)C1CC1)C1CC1 ZINC000863970113 589330019 /nfs/dbraw/zinc/33/00/19/589330019.db2.gz PMPJTCJTMLMNPK-KBPBESRZSA-N 0 3 237.343 0.996 20 30 BCEDHN N#Cc1cc(C(=O)NCCN2CCCC2)co1 ZINC000864612078 589383593 /nfs/dbraw/zinc/38/35/93/589383593.db2.gz RQVZIQPXXLFNAH-UHFFFAOYSA-N 0 3 233.271 0.977 20 30 BCEDHN C[C@H](CNC(=O)c1coc(C#N)c1)N(C)C ZINC000864827476 589396870 /nfs/dbraw/zinc/39/68/70/589396870.db2.gz ICOLWJFSLQBSKC-MRVPVSSYSA-N 0 3 221.260 0.831 20 30 BCEDHN CN(C)c1ccc(C#N)cc1CNCCO ZINC000865403800 589433717 /nfs/dbraw/zinc/43/37/17/589433717.db2.gz POUSLDATLUDZEG-UHFFFAOYSA-N 0 3 219.288 0.706 20 30 BCEDHN N#CCCN1CCN(c2ccnc(CO)c2)CC1 ZINC000866217039 589481070 /nfs/dbraw/zinc/48/10/70/589481070.db2.gz KETHTHZVSKOJAN-UHFFFAOYSA-N 0 3 246.314 0.610 20 30 BCEDHN C#CCSCCN[C@H](C)CS(=O)(=O)CC ZINC000121080317 589493287 /nfs/dbraw/zinc/49/32/87/589493287.db2.gz NHUXPKJDNZIJNI-SNVBAGLBSA-N 0 3 249.401 0.766 20 30 BCEDHN C#CCN(CC)S(=O)(=O)CCCN(C)C ZINC000866590610 589501827 /nfs/dbraw/zinc/50/18/27/589501827.db2.gz VTKSZGNDQCZZNV-UHFFFAOYSA-N 0 3 232.349 0.223 20 30 BCEDHN CN[C@@H](C)C(=O)N[C@@H]1Cc2ccc(C#N)cc2C1 ZINC000868037975 589545956 /nfs/dbraw/zinc/54/59/56/589545956.db2.gz JYCFDSRCMWFXEC-TVQRCGJNSA-N 0 3 243.310 0.750 20 30 BCEDHN CN1C[C@H]2CCN(C(=O)c3coc(C#N)c3)[C@@H]2C1 ZINC000868519452 589562568 /nfs/dbraw/zinc/56/25/68/589562568.db2.gz BTGVTLSGNOMFBK-BXKDBHETSA-N 0 3 245.282 0.927 20 30 BCEDHN C=CCONC(=O)c1cnn(CCN(C)C)c1 ZINC000868763015 589575603 /nfs/dbraw/zinc/57/56/03/589575603.db2.gz BHOQWGAKTQXFMQ-UHFFFAOYSA-N 0 3 238.291 0.292 20 30 BCEDHN CC#CC(=O)N1CCN(C)C(C)(C)CC1 ZINC000871156457 589740217 /nfs/dbraw/zinc/74/02/17/589740217.db2.gz APZMUDPRZJOHSI-UHFFFAOYSA-N 0 3 208.305 0.952 20 30 BCEDHN C=C[C@@H](O)C(=O)N1CCN(C)C(C)(C)CC1 ZINC000871158366 589741352 /nfs/dbraw/zinc/74/13/52/589741352.db2.gz ZMZQJYAOCVMTRA-SNVBAGLBSA-N 0 3 226.320 0.476 20 30 BCEDHN C#C[C@H](NC[C@@H](O)CC(C)(C)O)[C@@H]1CCCO1 ZINC000872206651 589892067 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590587644 /nfs/dbraw/zinc/58/76/44/590587644.db2.gz OFRSCFWYZWAJTR-SKDRFNHKSA-N 0 3 237.303 0.625 20 30 BCEDHN C=CC[C@@H](C)[N@H+]1CCC[C@@]2(C1)NC(=O)[N-]C2=O ZINC000878529971 590587645 /nfs/dbraw/zinc/58/76/45/590587645.db2.gz OFRSCFWYZWAJTR-SKDRFNHKSA-N 0 3 237.303 0.625 20 30 BCEDHN CC(C)[C@H](O)CCN1CC[C@](O)(CC#N)C1 ZINC000878760842 590619196 /nfs/dbraw/zinc/61/91/96/590619196.db2.gz CXIYGPAAVNLCTE-VXGBXAGGSA-N 0 3 226.320 0.744 20 30 BCEDHN C#CC1CCN(CCc2nnnn2C)CC1 ZINC000878763380 590620040 /nfs/dbraw/zinc/62/00/40/590620040.db2.gz AXQHCUGRHADHOY-UHFFFAOYSA-N 0 3 219.292 0.098 20 30 BCEDHN C#C[C@H]1CCCN(CCn2cnnn2)C1 ZINC000878844158 590628430 /nfs/dbraw/zinc/62/84/30/590628430.db2.gz RVGZDHXCNKLHPZ-JTQLQIEISA-N 0 3 205.265 0.018 20 30 BCEDHN C#C[C@H]1CCCN(C[C@@H](O)CC(C)(C)O)C1 ZINC000878844087 590631532 /nfs/dbraw/zinc/63/15/32/590631532.db2.gz QNGHSLYXYMSYNL-RYUDHWBXSA-N 0 3 225.332 0.854 20 30 BCEDHN C#C[C@H]1CCCN(C[C@H](O)CC(C)(C)O)C1 ZINC000878844086 590631701 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C#CCC1(O)CCN(Cc2cnc[nH]2)CC1 ZINC000880484529 591057956 /nfs/dbraw/zinc/05/79/56/591057956.db2.gz ZDMDGEJVIYNUTN-UHFFFAOYSA-N 0 3 219.288 0.760 20 30 BCEDHN C=C(CC)CN1CC[C@@](O)(C(=O)OC)C1 ZINC000880565722 591096595 /nfs/dbraw/zinc/09/65/95/591096595.db2.gz GRNQITNWNGGISW-NSHDSACASA-N 0 3 213.277 0.562 20 30 BCEDHN C#CCCN1CCC[C@H]2CCNC(=O)[C@H]21 ZINC000880522732 591082078 /nfs/dbraw/zinc/08/20/78/591082078.db2.gz CAAFRGAAZBEQAG-QWRGUYRKSA-N 0 3 206.289 0.610 20 30 BCEDHN COC(=O)[C@@]1(O)CCN([C@H](C)CCC#N)C1 ZINC000880565139 591087172 /nfs/dbraw/zinc/08/71/72/591087172.db2.gz BUUXBDDKTWYYQK-MWLCHTKSSA-N 0 3 226.276 0.288 20 30 BCEDHN COC(=O)[C@]1(O)CCN(CCCCC#N)C1 ZINC000880562310 591094261 /nfs/dbraw/zinc/09/42/61/591094261.db2.gz YWCRHOSQZTVKNY-NSHDSACASA-N 0 3 226.276 0.290 20 30 BCEDHN C=C(CC)CN1CC[C@](O)(C(=O)OC)C1 ZINC000880565721 591095311 /nfs/dbraw/zinc/09/53/11/591095311.db2.gz GRNQITNWNGGISW-LLVKDONJSA-N 0 3 213.277 0.562 20 30 BCEDHN CC[C@@](C)(N)c1cn(CCO[C@H](C)C#N)nn1 ZINC000881324499 591191604 /nfs/dbraw/zinc/19/16/04/591191604.db2.gz WAUFRAXOJBHLGT-MWLCHTKSSA-N 0 3 237.307 0.791 20 30 BCEDHN C[C@H](N)c1cn(CC2(C#N)CCC2)nn1 ZINC000881381361 591198106 /nfs/dbraw/zinc/19/81/06/591198106.db2.gz XOYORNRSFOMHOA-QMMMGPOBSA-N 0 3 205.265 0.992 20 30 BCEDHN C=CCC[C@H](O)Cn1cc([C@@H](C)N)nn1 ZINC000881406389 591201728 /nfs/dbraw/zinc/20/17/28/591201728.db2.gz IHJJDRPCAYVFCS-BDAKNGLRSA-N 0 3 210.281 0.625 20 30 BCEDHN CC(C#N)C(=O)NC[C@H](CO)Cc1ccoc1 ZINC000881721958 591267018 /nfs/dbraw/zinc/26/70/18/591267018.db2.gz KNGQULUTDRWVMU-MWLCHTKSSA-N 0 3 236.271 0.706 20 30 BCEDHN C[C@@H](CC(N)=O)NCC#Cc1ccccc1 ZINC000129424462 591294030 /nfs/dbraw/zinc/29/40/30/591294030.db2.gz ROSHCCAOZDLPKU-NSHDSACASA-N 0 3 216.284 0.892 20 30 BCEDHN CO[C@@H]1COCC[C@H]1N(C)C(=O)C(C)C#N ZINC000882367475 591338893 /nfs/dbraw/zinc/33/88/93/591338893.db2.gz TWPXOAFFZQZSRU-OPRDCNLKSA-N 0 3 226.276 0.408 20 30 BCEDHN Cc1nc(C#N)cc(NC[C@H]2CSCCN2)n1 ZINC000882728617 591423585 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219.288 0.853 20 30 BCEDHN CC(C#N)C(=O)NC1CCN(CC(F)F)CC1 ZINC000609620113 387405635 /nfs/dbraw/zinc/40/56/35/387405635.db2.gz OFGDNTZAWPAELD-QMMMGPOBSA-N 0 3 245.273 0.992 20 30 BCEDHN C#CCN(CC)C[C@H](O)Cn1cccn1 ZINC000267310305 387409693 /nfs/dbraw/zinc/40/96/93/387409693.db2.gz MKDNTVKEWZUHIU-NSHDSACASA-N 0 3 207.277 0.199 20 30 BCEDHN C#CCNC(=O)[C@]1(N)C[C@@H](OCC)C1(C)C ZINC000162522629 387409712 /nfs/dbraw/zinc/40/97/12/387409712.db2.gz JYFWBXNVIPKJIQ-BXKDBHETSA-N 0 3 224.304 0.268 20 30 BCEDHN CCCCOCCNC(=O)[C@@H](N)CCCC#N ZINC000424095663 387497127 /nfs/dbraw/zinc/49/71/27/387497127.db2.gz AVKFJOHRWSTWCD-NSHDSACASA-N 0 3 241.335 0.940 20 30 BCEDHN Cc1nc(CCNCc2nc(C#N)cs2)n[nH]1 ZINC000352795394 387514177 /nfs/dbraw/zinc/51/41/77/387514177.db2.gz JHWCDXSLDRAOAL-UHFFFAOYSA-N 0 3 248.315 0.774 20 30 BCEDHN Cc1nnc(CCNCc2nc(C#N)cs2)[nH]1 ZINC000352795394 387514182 /nfs/dbraw/zinc/51/41/82/387514182.db2.gz JHWCDXSLDRAOAL-UHFFFAOYSA-N 0 3 248.315 0.774 20 30 BCEDHN CC#CCN[C@H]1CCCC[C@H]1n1cc(CO)nn1 ZINC000276286923 387522494 /nfs/dbraw/zinc/52/24/94/387522494.db2.gz GYBVBVJWLKMFRT-QWHCGFSZSA-N 0 3 248.330 0.867 20 30 BCEDHN C[C@H]1CN(C(=O)[C@H](N)CCCC#N)CCO1 ZINC000424059961 387473837 /nfs/dbraw/zinc/47/38/37/387473837.db2.gz BZBBTVQRZSHSBG-VHSXEESVSA-N 0 3 225.292 0.255 20 30 BCEDHN CC[C@H](NC(=O)[C@@H](N)CCCC#N)C(=O)OC ZINC000424077287 387480304 /nfs/dbraw/zinc/48/03/04/387480304.db2.gz BFSDUZRKWIQKAW-IUCAKERBSA-N 0 3 241.291 0.075 20 30 BCEDHN CSCCCNC(=O)[C@@H](N)CCCC#N ZINC000424081907 387486314 /nfs/dbraw/zinc/48/63/14/387486314.db2.gz LBPDXSNSCZKVNJ-VIFPVBQESA-N 0 3 229.349 0.877 20 30 BCEDHN C#CCN(C)CCCNC(=O)CC(C)(C)OC ZINC000327972762 387600533 /nfs/dbraw/zinc/60/05/33/387600533.db2.gz GPNFLUJTCJLJCN-UHFFFAOYSA-N 0 3 240.347 0.873 20 30 BCEDHN C=C[C@@](C)(O)CC(=O)N(C)C[C@@H]1CCCN1C ZINC000422041657 387547347 /nfs/dbraw/zinc/54/73/47/387547347.db2.gz URCZXPZIPHZHGH-WCQYABFASA-N 0 3 240.347 0.866 20 30 BCEDHN CC#CC(=O)N(C)[C@@H]1CCN(C)[C@@H](C)C1 ZINC000278749825 387553632 /nfs/dbraw/zinc/55/36/32/387553632.db2.gz FEDWWWMHRGCNAU-WDEREUQCSA-N 0 3 208.305 0.951 20 30 BCEDHN C#CCN1CC[C@@H](N2CCN(C)CC2)[C@@H](C)C1 ZINC000362075065 387569439 /nfs/dbraw/zinc/56/94/39/387569439.db2.gz CGPKROBTJWRGMI-UONOGXRCSA-N 0 3 235.375 0.577 20 30 BCEDHN CCc1cc(NC(=O)[C@@H](N)CCCC#N)n(C)n1 ZINC000424132718 387637718 /nfs/dbraw/zinc/63/77/18/387637718.db2.gz WRVLENLNQIQFDT-JTQLQIEISA-N 0 3 249.318 0.942 20 30 BCEDHN C[C@]1(CNC(=O)[C@@H](N)CCCC#N)CCCO1 ZINC000424134411 387639892 /nfs/dbraw/zinc/63/98/92/387639892.db2.gz IBRBGXOPJAAOJW-CMPLNLGQSA-N 0 3 239.319 0.693 20 30 BCEDHN CC(C)[C@@H](CCO)NC(=O)[C@H](N)CCCC#N ZINC000424140274 387690131 /nfs/dbraw/zinc/69/01/31/387690131.db2.gz NYNZWQXOKKXYSZ-GHMZBOCLSA-N 0 3 241.335 0.531 20 30 BCEDHN C#CCN(C)CCCNC(=O)c1ccc(F)nc1 ZINC000328031230 387692645 /nfs/dbraw/zinc/69/26/45/387692645.db2.gz VIKPEUDBIVEFJI-UHFFFAOYSA-N 0 3 249.289 0.906 20 30 BCEDHN 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ZINC000108339903 388016283 /nfs/dbraw/zinc/01/62/83/388016283.db2.gz DLJKLIWEKHMBNW-SNVBAGLBSA-N 0 3 241.360 0.701 20 30 BCEDHN C=CCN(C)C[C@@H](O)CO[C@@H](C)COC ZINC000447269233 388060083 /nfs/dbraw/zinc/06/00/83/388060083.db2.gz AKTTUSRPGNNLGE-WDEREUQCSA-N 0 3 217.309 0.517 20 30 BCEDHN N#CC1(C(=O)NCCN2CCCC2)CCC1 ZINC000083795520 388061813 /nfs/dbraw/zinc/06/18/13/388061813.db2.gz FNPKHZQPJPXEAD-UHFFFAOYSA-N 0 3 221.304 0.892 20 30 BCEDHN CCn1cccc(CNC(=O)C(C)C#N)c1=O ZINC000447623037 388083721 /nfs/dbraw/zinc/08/37/21/388083721.db2.gz WAUDPUDQDWRGSZ-VIFPVBQESA-N 0 3 233.271 0.644 20 30 BCEDHN CC(C#N)C(=O)N(C)[C@@H](C)CN1CCOCC1 ZINC000447657732 388086085 /nfs/dbraw/zinc/08/60/85/388086085.db2.gz VPNJGBMAQQRIDT-QWRGUYRKSA-N 0 3 239.319 0.325 20 30 BCEDHN CC(C#N)C(=O)N(C)[C@H](C)CN1CCOCC1 ZINC000447657733 388086225 /nfs/dbraw/zinc/08/62/25/388086225.db2.gz VPNJGBMAQQRIDT-WDEREUQCSA-N 0 3 239.319 0.325 20 30 BCEDHN C=CCC1(C(=O)N[C@H](CO)CN(C)C)CCC1 ZINC000646210975 388165552 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C#CCNC(=O)N1C[C@@H](c2ccccc2)[C@H](N)C1 ZINC000491713538 388314006 /nfs/dbraw/zinc/31/40/06/388314006.db2.gz JZCBTSQLJIGGKS-QWHCGFSZSA-N 0 3 243.310 0.756 20 30 BCEDHN C#C[C@@H](CC)NC(=O)N[C@@H](C)CN(C)C ZINC000491717042 388314410 /nfs/dbraw/zinc/31/44/10/388314410.db2.gz PIIKKWDPMWFLOD-UWVGGRQHSA-N 0 3 211.309 0.648 20 30 BCEDHN C#CCNC(=O)CCNCc1ccnc(OC)c1 ZINC000491724097 388314750 /nfs/dbraw/zinc/31/47/50/388314750.db2.gz FFVXQNUPOYTTIO-UHFFFAOYSA-N 0 3 247.298 0.319 20 30 BCEDHN C#CCN(C(=O)CN(C)CCC)C1CC1 ZINC000491736723 388316423 /nfs/dbraw/zinc/31/64/23/388316423.db2.gz UZUOVGBZEXIKHQ-UHFFFAOYSA-N 0 3 208.305 0.952 20 30 BCEDHN C#C[C@H](C)N(C)C(=O)CN1CC[C@@H](C)C1 ZINC000491775717 388319731 /nfs/dbraw/zinc/31/97/31/388319731.db2.gz VJMSXSUEYLMHDG-MNOVXSKESA-N 0 3 208.305 0.808 20 30 BCEDHN C#C[C@@H](CC)NC(=O)C1CCN(C)CC1 ZINC000491815782 388323220 /nfs/dbraw/zinc/32/32/20/388323220.db2.gz LSGKDJMNJHAQCH-NSHDSACASA-N 0 3 208.305 0.856 20 30 BCEDHN C#C[C@H](NC(=O)/C=C\CN(C)C)C(C)C ZINC000490986093 388261388 /nfs/dbraw/zinc/26/13/88/388261388.db2.gz QESBKGMZIVWYIX-TVRMLOFPSA-N 0 3 208.305 0.878 20 30 BCEDHN C#CCN1CCC([C@H](C)NC(C)=O)CC1 ZINC000491041166 388266523 /nfs/dbraw/zinc/26/65/23/388266523.db2.gz XVWAMTMURVHNKW-JTQLQIEISA-N 0 3 208.305 0.856 20 30 BCEDHN C#C[C@@H](C)N(C)CCN1CCO[C@@H](C)C1 ZINC000491043863 388267168 /nfs/dbraw/zinc/26/71/68/388267168.db2.gz FCPSXIAXNWEBPF-NEPJUHHUSA-N 0 3 210.321 0.661 20 30 BCEDHN C=CCOCCN1CC[C@@](O)(C(F)F)C1 ZINC000451421384 388271025 /nfs/dbraw/zinc/27/10/25/388271025.db2.gz BMAQFLNSQLUSGK-JTQLQIEISA-N 0 3 221.247 0.891 20 30 BCEDHN C#CCNC(=O)CCN1C[C@@H](C)N(C)[C@@H](C)C1 ZINC000491122190 388271266 /nfs/dbraw/zinc/27/12/66/388271266.db2.gz UEMFUUDOASNPMY-TXEJJXNPSA-N 0 3 237.347 0.150 20 30 BCEDHN C#CCNC(=O)CCN(C)Cc1cccc(C)n1 ZINC000491120813 388271377 /nfs/dbraw/zinc/27/13/77/388271377.db2.gz NWSJTNCXSGJVRD-UHFFFAOYSA-N 0 3 245.326 0.961 20 30 BCEDHN C#CCNC(=O)CCN(C)C[C@H]1CCCCO1 ZINC000491154738 388273236 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MWNXUPGCWSZNTD-UHFFFAOYSA-N 0 3 244.298 0.878 20 30 BCEDHN C=CCNC(=O)NC(=O)CN(C)CCC1CC1 ZINC000135265718 388488380 /nfs/dbraw/zinc/48/83/80/388488380.db2.gz OXEVDBBKJHKSBS-UHFFFAOYSA-N 0 3 239.319 0.730 20 30 BCEDHN C=C[C@H](O)C(=O)NC[C@H](C)N1CCC(C)CC1 ZINC000646775628 388497514 /nfs/dbraw/zinc/49/75/14/388497514.db2.gz KUXWUHHNHJVYPN-RYUDHWBXSA-N 0 3 240.347 0.770 20 30 BCEDHN CC#CCNC(=O)N[C@@H]1C[C@H](C)N(C2CC2)C1 ZINC000135679652 388505483 /nfs/dbraw/zinc/50/54/83/388505483.db2.gz FCGLGKWNAASNKX-WDEREUQCSA-N 0 3 235.331 0.934 20 30 BCEDHN C=C(C)[C@H](CO)N(C)CCN1CCOCC1 ZINC000649283986 388533893 /nfs/dbraw/zinc/53/38/93/388533893.db2.gz RCCMSXUTSJGWJR-LBPRGKRZSA-N 0 3 228.336 0.187 20 30 BCEDHN Cc1nnc(N(C)CCN(C)C)c(C#N)c1C ZINC000107062666 388599094 /nfs/dbraw/zinc/59/90/94/388599094.db2.gz FDBSPARDGWLPQM-UHFFFAOYSA-N 0 3 233.319 0.963 20 30 BCEDHN CC(C#N)C(=O)N[C@H]1Cc2ccccc2NC1=O ZINC000529952861 388599300 /nfs/dbraw/zinc/59/93/00/388599300.db2.gz IVNYYASOIFNYDX-KWQFWETISA-N 0 3 243.266 0.826 20 30 BCEDHN CN1CCC[C@H]1CNC(=O)c1ccc(C#N)cn1 ZINC000107764840 388606293 /nfs/dbraw/zinc/60/62/93/388606293.db2.gz ZWDWOXXCYQRUIX-NSHDSACASA-N 0 3 244.298 0.777 20 30 BCEDHN CN1CC[C@@H](CNC(=O)c2ccc(C#N)cn2)C1 ZINC000107928364 388609248 /nfs/dbraw/zinc/60/92/48/388609248.db2.gz JLPQXNGUMXWRSM-NSHDSACASA-N 0 3 244.298 0.635 20 30 BCEDHN C=CCNC(=O)N(C)CCN(C)C1CC1 ZINC000184725863 388581747 /nfs/dbraw/zinc/58/17/47/388581747.db2.gz NNNULMMVXFHGOQ-UHFFFAOYSA-N 0 3 211.309 0.908 20 30 BCEDHN Cc1ccnc(NC[C@@]2(O)CCN(C)C2)c1C#N ZINC000358327085 388622205 /nfs/dbraw/zinc/62/22/05/388622205.db2.gz WRSZVBXLLCWRIQ-ZDUSSCGKSA-N 0 3 246.314 0.740 20 30 BCEDHN COC[C@H](O)CNCc1ccc(C#N)c(F)c1 ZINC000404142757 388633462 /nfs/dbraw/zinc/63/34/62/388633462.db2.gz MQKVQNQQZYLBCB-LLVKDONJSA-N 0 3 238.262 0.794 20 30 BCEDHN C=CCNC(=O)[C@@H](C)N[C@H](COC)C(C)C ZINC000083399489 388638610 /nfs/dbraw/zinc/63/86/10/388638610.db2.gz PQSHXTBIQIEMTK-GHMZBOCLSA-N 0 3 228.336 0.938 20 30 BCEDHN 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BCEDHN CCOC(=O)C[C@@H](C)NC(=O)C(C)C#N ZINC000351947189 535710664 /nfs/dbraw/zinc/71/06/64/535710664.db2.gz NLVAUZJGSFLTEA-JGVFFNPUSA-N 0 3 212.249 0.604 20 30 BCEDHN CN(C)C[C@@](C)(O)CNC(=O)CCCC#N ZINC000360359507 535950262 /nfs/dbraw/zinc/95/02/62/535950262.db2.gz AFIBHNGWZARKFO-NSHDSACASA-N 0 3 227.308 0.109 20 30 BCEDHN CNC(=O)[C@@H]1CCCN(C(=O)C(C)C#N)C1 ZINC000227770944 536357941 /nfs/dbraw/zinc/35/79/41/536357941.db2.gz WDXIWLURFISDJB-RKDXNWHRSA-N 0 3 223.276 0.131 20 30 BCEDHN CNC(=O)[C@@]1(C)CCN(C(=O)C(C)C#N)C1 ZINC000230900284 536371440 /nfs/dbraw/zinc/37/14/40/536371440.db2.gz IWBGFDGXHHGASF-KWQFWETISA-N 0 3 223.276 0.131 20 30 BCEDHN COc1cccc(CNC(=[NH2+])NC2CC2)c1[O-] ZINC000264294315 537097062 /nfs/dbraw/zinc/09/70/62/537097062.db2.gz QJEKHQYXIUYOCL-UHFFFAOYSA-N 0 3 235.287 0.968 20 30 BCEDHN CNC(=O)C(C#N)C(=O)CC[C@H]1CCCCO1 ZINC000111945577 583075700 /nfs/dbraw/zinc/07/57/00/583075700.db2.gz CYUHNMDGAJMIEE-NXEZZACHSA-N 0 3 238.287 0.791 20 30 BCEDHN C=CCNC(=O)C(C#N)C(=O)Cc1cscn1 ZINC000853098433 588719620 /nfs/dbraw/zinc/71/96/20/588719620.db2.gz JEUIJBRJNLMNGX-SECBINFHSA-N 0 3 249.295 0.697 20 30 BCEDHN C#Cc1cccnc1N1CCCN(CCO)CC1 ZINC000853272088 588730262 /nfs/dbraw/zinc/73/02/62/588730262.db2.gz NNKDNGJHHYSKIM-UHFFFAOYSA-N 0 3 245.326 0.567 20 30 BCEDHN C[C@@H]1CN=C(NN=C2CCCn3nccc32)N1 ZINC000853329954 588733553 /nfs/dbraw/zinc/73/35/53/588733553.db2.gz HKHWYYNEORTPSV-MRVPVSSYSA-N 0 3 232.291 0.318 20 30 BCEDHN C#CCN(C)CCCNC(=O)NC[C@H](O)CC ZINC000854094598 588774578 /nfs/dbraw/zinc/77/45/78/588774578.db2.gz XHWGKPQFHCCKAG-LLVKDONJSA-N 0 3 241.335 0.012 20 30 BCEDHN COC(OC)[C@H](C)NC(=O)C(C)C#N ZINC000854463559 588788318 /nfs/dbraw/zinc/78/83/18/588788318.db2.gz VVAIHQKPOBTDGY-RQJHMYQMSA-N 0 3 200.238 0.270 20 30 BCEDHN C#CC[C@@H](CO)NC(=O)[C@H](C(C)C)N(C)C ZINC000854545639 588792823 /nfs/dbraw/zinc/79/28/23/588792823.db2.gz MZCSUYWXGOBUFD-QWRGUYRKSA-N 0 3 226.320 0.073 20 30 BCEDHN CC(C#N)C(=O)N[C@@H](CCO)C(F)(F)F ZINC000854618816 588796259 /nfs/dbraw/zinc/79/62/59/588796259.db2.gz HVDILOWKNIEZJC-RITPCOANSA-N 0 3 224.182 0.576 20 30 BCEDHN CC#CC(=O)N1CCOC[C@H]1[C@H]1CCCN1C ZINC000854642391 588798944 /nfs/dbraw/zinc/79/89/44/588798944.db2.gz LNKCXLRUEPEUBO-NEPJUHHUSA-N 0 3 236.315 0.331 20 30 BCEDHN C#CCN(C)CCCNC(=O)c1ncccc1F ZINC000854664410 588800027 /nfs/dbraw/zinc/80/00/27/588800027.db2.gz SVKYBYQJEUICOG-UHFFFAOYSA-N 0 3 249.289 0.906 20 30 BCEDHN C#C[C@H](CO)NC(=O)[C@H](CC)N(CC)CC ZINC000854770099 588805983 /nfs/dbraw/zinc/80/59/83/588805983.db2.gz AJJMVXWAKZSHFZ-MNOVXSKESA-N 0 3 226.320 0.217 20 30 BCEDHN CN(C)CCONC(=O)CC(C)(C)C#N ZINC000854945021 588817488 /nfs/dbraw/zinc/81/74/88/588817488.db2.gz GUFCIRVUEDFZJN-UHFFFAOYSA-N 0 3 213.281 0.536 20 30 BCEDHN CN(C)CCONC(=O)c1ccc(C#N)[nH]1 ZINC000854945857 588818051 /nfs/dbraw/zinc/81/80/51/588818051.db2.gz SGASAZRBVHMYAJ-UHFFFAOYSA-N 0 3 222.248 0.109 20 30 BCEDHN C#CC1(O)CN(C(=O)[C@@H]2CCCN2C(C)C)C1 ZINC000890528638 582468240 /nfs/dbraw/zinc/46/82/40/582468240.db2.gz PTDSMBADOBDWHT-NSHDSACASA-N 0 3 236.315 0.066 20 30 BCEDHN C=C(CN(C)C)C(=O)N(C)C1(COC)CC1 ZINC000855338267 588828480 /nfs/dbraw/zinc/82/84/80/588828480.db2.gz DKJOXPHMZGRKTJ-UHFFFAOYSA-N 0 3 226.320 0.742 20 30 BCEDHN C#CCO[C@H](C)C(=O)N(CC)[C@@H]1CCN(C)C1 ZINC000855361695 588829031 /nfs/dbraw/zinc/82/90/31/588829031.db2.gz HBACUEJHLRRMBY-VXGBXAGGSA-N 0 3 238.331 0.577 20 30 BCEDHN CC#CC(=O)N(CC)[C@H]1CCN(CC)C1 ZINC000855491384 588838160 /nfs/dbraw/zinc/83/81/60/588838160.db2.gz QIQLZUCYLDOVRA-NSHDSACASA-N 0 3 208.305 0.952 20 30 BCEDHN CC(C#N)C(=O)N[C@@H]1COC[C@@H]1C1CC1 ZINC000891053526 582604292 /nfs/dbraw/zinc/60/42/92/582604292.db2.gz AEIWJSJCPVYBID-SZEHBUNVSA-N 0 3 208.261 0.687 20 30 BCEDHN C=C[C@H](C)ONC(=O)NC[C@@](C)(O)CN(C)C ZINC000845627030 582620836 /nfs/dbraw/zinc/62/08/36/582620836.db2.gz MSYADYRPUUOXIW-GXSJLCMTSA-N 0 3 245.323 0.104 20 30 BCEDHN C=CC(C)(C)NC(=O)[C@@H]1CN2CCN1CCC2 ZINC000891269312 582649422 /nfs/dbraw/zinc/64/94/22/582649422.db2.gz HAAVVCXPZJBZJJ-NSHDSACASA-N 0 3 237.347 0.457 20 30 BCEDHN C#CCO[N-]C(=O)CCCC[NH+]1CCCC1 ZINC000855602596 588841451 /nfs/dbraw/zinc/84/14/51/588841451.db2.gz DAXGAAWFLWMEDU-UHFFFAOYSA-N 0 3 224.304 0.934 20 30 BCEDHN C=CCNC(=O)NCCN1CC[C@H](C)C1 ZINC000891438113 582684958 /nfs/dbraw/zinc/68/49/58/582684958.db2.gz FUFIWEQNYJHHDC-JTQLQIEISA-N 0 3 211.309 0.813 20 30 BCEDHN C#CCSCC(=O)N(C)C[C@H]1CCCN1C ZINC000891906989 582736240 /nfs/dbraw/zinc/73/62/40/582736240.db2.gz PNDCZICVUVUBHT-LLVKDONJSA-N 0 3 240.372 0.905 20 30 BCEDHN C=C(CN(C)C)C(=O)N1C[C@@H]2COC[C@]2(C)C1 ZINC000855834884 588849620 /nfs/dbraw/zinc/84/96/20/588849620.db2.gz DFLWLRAHFCQFDY-YPMHNXCESA-N 0 3 238.331 0.599 20 30 BCEDHN C=C(CN(C)C)C(=O)NC[C@H](CO)CC1CC1 ZINC000855914403 588853745 /nfs/dbraw/zinc/85/37/45/588853745.db2.gz SNUDTOOHOOZNGP-GFCCVEGCSA-N 0 3 240.347 0.629 20 30 BCEDHN Cc1cc(N)nc(NC2CCN(CC#N)CC2)n1 ZINC000892402520 582876844 /nfs/dbraw/zinc/87/68/44/582876844.db2.gz CBICNDGUNAHGFL-UHFFFAOYSA-N 0 3 246.318 0.767 20 30 BCEDHN C=C[C@H](CO)NC(=O)C1(N(C)C)CCC1 ZINC000856275988 588866373 /nfs/dbraw/zinc/86/63/73/588866373.db2.gz KZPQHSDBMNJVQT-SECBINFHSA-N 0 3 212.293 0.134 20 30 BCEDHN C#CCCNC(=O)N[C@H]1CCN(CCC)C1 ZINC000852107492 583002456 /nfs/dbraw/zinc/00/24/56/583002456.db2.gz LXODYWVRNZFRJW-NSHDSACASA-N 0 3 223.320 0.793 20 30 BCEDHN C=CC[C@H](CO)NC[C@H](O)c1ccccn1 ZINC000853110460 583028594 /nfs/dbraw/zinc/02/85/94/583028594.db2.gz ZXMWZZFIKMOXTD-PWSUYJOCSA-N 0 3 222.288 0.642 20 30 BCEDHN C#CCCCNC(=O)N1C[C@H]2CN(C)C[C@@]2(C)C1 ZINC000893302132 583094808 /nfs/dbraw/zinc/09/48/08/583094808.db2.gz BIGCPEMKUAULNN-OCCSQVGLSA-N 0 3 249.358 0.993 20 30 BCEDHN C#CCC[C@H](O)CNc1nc(C)cc(N)n1 ZINC000893674306 583193415 /nfs/dbraw/zinc/19/34/15/583193415.db2.gz ZACZJFXIXFCRGA-VIFPVBQESA-N 0 3 220.276 0.553 20 30 BCEDHN C#C[C@H](N[C@@H](C)COCCOC)[C@@H]1CCCO1 ZINC000893677214 583195761 /nfs/dbraw/zinc/19/57/61/583195761.db2.gz QVDWUSBDUULHCU-AVGNSLFASA-N 0 3 241.331 0.808 20 30 BCEDHN Cc1nc(C#N)cc(N2CC[C@H]3CN(C)C[C@H]32)n1 ZINC000893933511 583251753 /nfs/dbraw/zinc/25/17/53/583251753.db2.gz ABEWSXUPAXZVOI-CMPLNLGQSA-N 0 3 243.314 0.797 20 30 BCEDHN CN1C[C@H]2CCN(c3ccnc(C#N)n3)[C@@H]2C1 ZINC000893940323 583254638 /nfs/dbraw/zinc/25/46/38/583254638.db2.gz MQAQGKPKULHQPN-NXEZZACHSA-N 0 3 229.287 0.489 20 30 BCEDHN CN1C[C@H]2CCN(c3cc(C#N)ncn3)[C@H]2C1 ZINC000893942173 583256139 /nfs/dbraw/zinc/25/61/39/583256139.db2.gz ZMKMGKBMTDDPTD-KOLCDFICSA-N 0 3 229.287 0.489 20 30 BCEDHN C[C@H](C#N)CNC(=O)N1CC[C@@H]2CN(C)C[C@H]21 ZINC000894107569 583307581 /nfs/dbraw/zinc/30/75/81/583307581.db2.gz FSPGZSYUOZHSJQ-GMTAPVOTSA-N 0 3 236.319 0.492 20 30 BCEDHN C#CCN(CC)C[C@H](O)CC1(O)CCCC1 ZINC000878167841 583365502 /nfs/dbraw/zinc/36/55/02/583365502.db2.gz ZLONYMMVYXHMCU-GFCCVEGCSA-N 0 3 225.332 0.998 20 30 BCEDHN COCc1cnc(C=NNC(=N)N)s1 ZINC000814796377 583370609 /nfs/dbraw/zinc/37/06/09/583370609.db2.gz AJLWHMZTBAYUED-UHFFFAOYSA-N 0 3 213.266 0.106 20 30 BCEDHN C=CC[C@@H](C)N1CCN(CCO)[C@H](C)C1 ZINC000878465289 583375330 /nfs/dbraw/zinc/37/53/30/583375330.db2.gz QTSAWNGXNNNDRR-VXGBXAGGSA-N 0 3 212.337 0.949 20 30 BCEDHN CC#CCCNC(=O)N1CC[C@H]2CN(C)C[C@H]21 ZINC000894272661 583403445 /nfs/dbraw/zinc/40/34/45/583403445.db2.gz ZVLJYIWEDLSNLG-NWDGAFQWSA-N 0 3 235.331 0.745 20 30 BCEDHN C=CCOCCNC[C@@H]1[C@@H](C(=O)OC)C1(F)F ZINC000894432345 583457049 /nfs/dbraw/zinc/45/70/49/583457049.db2.gz YLYZDOGQCSDPNJ-BDAKNGLRSA-N 0 3 249.257 0.833 20 30 BCEDHN C=CC[C@H](CO)NC[C@@H]1[C@@H](C(=O)OC)C1(F)F ZINC000894461120 583466571 /nfs/dbraw/zinc/46/65/71/583466571.db2.gz NHZNOJZMRCWGOP-HLTSFMKQSA-N 0 3 249.257 0.567 20 30 BCEDHN CC1(C)CCN(CCNC(=O)NCCC#N)C1 ZINC000894485063 583470581 /nfs/dbraw/zinc/47/05/81/583470581.db2.gz JXVTUGAOFGLILW-UHFFFAOYSA-N 0 3 238.335 0.931 20 30 BCEDHN C=CCOCCN(C)[C@@H]1CCOC[C@H]1OC ZINC000880437618 583537665 /nfs/dbraw/zinc/53/76/65/583537665.db2.gz OHUVZGROYGBUOP-VXGBXAGGSA-N 0 3 229.320 0.925 20 30 BCEDHN CCC[C@@H]1CN(c2ncncc2C#N)CCN1 ZINC000895058466 583575559 /nfs/dbraw/zinc/57/55/59/583575559.db2.gz LOYJUXQUIIOJHX-LLVKDONJSA-N 0 3 231.303 0.927 20 30 BCEDHN C[C@H]([NH2+][C@H]1CCCN([O-])C1=O)[C@H]1CCCO1 ZINC000895156569 583608064 /nfs/dbraw/zinc/60/80/64/583608064.db2.gz DANFNYSPJOSJPC-LPEHRKFASA-N 0 3 228.292 0.524 20 30 BCEDHN O=C1[C@H]([NH2+]CCC[C@H]2CCO2)CCCN1[O-] ZINC000895158846 583608433 /nfs/dbraw/zinc/60/84/33/583608433.db2.gz PIHXZSCDFASPRF-VHSXEESVSA-N 0 3 228.292 0.525 20 30 BCEDHN O=C1[C@H]([NH2+][C@H]2CCCOCC2)CCCN1[O-] ZINC000895159524 583608975 /nfs/dbraw/zinc/60/89/75/583608975.db2.gz HEIBGWHWJQUJFS-VHSXEESVSA-N 0 3 228.292 0.525 20 30 BCEDHN CC[C@H](COC)[NH2+][C@H]1CCCN([O-])C1=O ZINC000895160210 583609097 /nfs/dbraw/zinc/60/90/97/583609097.db2.gz KWVNVALXWFFQEN-BDAKNGLRSA-N 0 3 216.281 0.381 20 30 BCEDHN N#C[C@@H]1CC[C@@H](N[C@H]2CCCN(O)C2=O)C1 ZINC000895160703 583609649 /nfs/dbraw/zinc/60/96/49/583609649.db2.gz OSCYYRVOEAVUPG-BBBLOLIVSA-N 0 3 223.276 0.648 20 30 BCEDHN C[C@H](C[C@H]1CCOC1)[NH2+][C@H]1CCCN([O-])C1=O ZINC000895160984 583609666 /nfs/dbraw/zinc/60/96/66/583609666.db2.gz QFRXGRJDMPYHHS-MXWKQRLJSA-N 0 3 242.319 0.771 20 30 BCEDHN O=C1[C@H]([NH2+][C@@H]2CCCOC2)CCCN1[O-] ZINC000895160612 583609796 /nfs/dbraw/zinc/60/97/96/583609796.db2.gz BUMHMLYXGXQBQL-RKDXNWHRSA-N 0 3 214.265 0.135 20 30 BCEDHN COC1CC([NH2+][C@@H]2CCCN([O-])C2=O)C1 ZINC000895159780 583609912 /nfs/dbraw/zinc/60/99/12/583609912.db2.gz ICYTWGVAYYTJFI-AMDVSUOASA-N 0 3 214.265 0.134 20 30 BCEDHN COCC[C@@H](C)[NH2+][C@@H]1CCCN([O-])C1=O ZINC000895161827 583610583 /nfs/dbraw/zinc/61/05/83/583610583.db2.gz UUYOVYMJYNRUHH-RKDXNWHRSA-N 0 3 216.281 0.381 20 30 BCEDHN C[C@@H]1OCC[C@H]1[NH2+][C@H]1CCCN([O-])C1=O ZINC000895162855 583610978 /nfs/dbraw/zinc/61/09/78/583610978.db2.gz OHRSRKBNPLDIPH-YIZRAAEISA-N 0 3 214.265 0.134 20 30 BCEDHN O=C1[C@@H]([NH2+]C[C@H]2CCCOC2)CCCN1[O-] ZINC000895163301 583611125 /nfs/dbraw/zinc/61/11/25/583611125.db2.gz SVNIFVXQUNRCLW-ZJUUUORDSA-N 0 3 228.292 0.383 20 30 BCEDHN C=CCONC(=O)N1CCC12CCN(C)CC2 ZINC000895249526 583632268 /nfs/dbraw/zinc/63/22/68/583632268.db2.gz VMCPFBNLWQTEBV-UHFFFAOYSA-N 0 3 239.319 0.984 20 30 BCEDHN C=C[C@H](CO)NC[C@@H]1[C@H](C(=O)OC)C1(F)F ZINC000895339826 583654602 /nfs/dbraw/zinc/65/46/02/583654602.db2.gz AIWWQCAXDRTGFR-BWZBUEFSSA-N 0 3 235.230 0.177 20 30 BCEDHN C=C[C@H](CO)NC[C@@H]1[C@@H](C(=O)OC)C1(F)F ZINC000895339829 583654725 /nfs/dbraw/zinc/65/47/25/583654725.db2.gz AIWWQCAXDRTGFR-PRJMDXOYSA-N 0 3 235.230 0.177 20 30 BCEDHN C#CCCCNC(=O)N[C@@H]1CNCCC1(F)F ZINC000841887158 583656819 /nfs/dbraw/zinc/65/68/19/583656819.db2.gz ZJPLIEHIMVCEPT-SECBINFHSA-N 0 3 245.273 0.696 20 30 BCEDHN C=C(C)CONC(=O)N1CC[C@@H]2CN(C)C[C@@H]21 ZINC000895579370 583694868 /nfs/dbraw/zinc/69/48/68/583694868.db2.gz QEMRXBRPPGLZDT-MNOVXSKESA-N 0 3 239.319 0.840 20 30 BCEDHN C#C[C@H](C)NC(=O)N1CC[C@H]2CN(C)C[C@H]21 ZINC000895675245 583704076 /nfs/dbraw/zinc/70/40/76/583704076.db2.gz CUHSUUGUVBELHL-GARJFASQSA-N 0 3 221.304 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