smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C[C@H]1CN2CCc3c4ccc(O)cc4[nH]c3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C ZINC000006040346 562936534 /nfs/dbraw/zinc/93/65/34/562936534.db2.gz DGQWMSVZRIPJMR-HVYZTVOGSA-N 0 3 466.629 5.695 1 30 JKEFHN CN(C)CCC[NH+]=C1C[C@H](c2ccc(Cl)cc2Cl)Cc2[n-]c3ccc(Cl)cc3c(=O)c21 ZINC000009293981 562955840 /nfs/dbraw/zinc/95/58/40/562955840.db2.gz QPVVEWNCFBEZTH-OJJWHYOESA-N 0 3 476.835 6.371 1 30 JKEFHN N#Cc1cccc(NC(=O)Nc2ccccc2[C@@H](O)CN2CCC(Cc3ccc(F)cc3)CC2)c1 ZINC000013475806 562967073 /nfs/dbraw/zinc/96/70/73/562967073.db2.gz RAJQVVGUPOWQBU-MHZLTWQESA-N 0 3 472.564 5.329 1 30 JKEFHN C[N+]1(Cc2cc([O-])ccc2NC(=O)Nc2cccc(C#N)c2)CCC(Cc2ccccc2)CC1 ZINC000013475874 562967154 /nfs/dbraw/zinc/96/71/54/562967154.db2.gz GUTYBXUEHQNHMD-UHFFFAOYSA-O 0 3 455.582 5.507 1 30 JKEFHN N#Cc1cccc(C2=CC[C@@H](N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)c1 ZINC000013641328 562980110 /nfs/dbraw/zinc/98/01/10/562980110.db2.gz UTJCQPIKWKOHIS-HSZRJFAPSA-N 0 3 466.988 5.917 1 30 JKEFHN CCCCN(CC#CC(=O)Nc1cc2c(cn1)ncnc2Nc1ccc(F)c(Cl)c1)CCCC ZINC000013682435 562984153 /nfs/dbraw/zinc/98/41/53/562984153.db2.gz GHQPLJWMCNPRIH-UHFFFAOYSA-N 0 3 482.991 5.405 1 30 JKEFHN N#Cc1cccc([C@@]23C[C@@H]2[C@H](N(CCN2CCCCC2)C(=O)Nc2ccc(F)c(Cl)c2)CC3)c1 ZINC000013685120 562984327 /nfs/dbraw/zinc/98/43/27/562984327.db2.gz WNDOJEOSZDWKHH-AVPJRLCVSA-N 0 3 481.015 5.791 1 30 JKEFHN Cc1ccccc1C1(O)CCN(CCC[C@]2(C#N)c3ccccc3CSc3ccccc32)CC1 ZINC000013801989 562994186 /nfs/dbraw/zinc/99/41/86/562994186.db2.gz IYXCAMJFHKALAM-LJAQVGFWSA-N 0 3 468.666 6.174 1 30 JKEFHN N#CC(CCCN1CCC(O)(c2ccc3ccccc3c2)CC1)(c1ccccc1)c1ccccc1 ZINC000013802033 562994258 /nfs/dbraw/zinc/99/42/58/562994258.db2.gz CTEBIEGHNJYKDL-UHFFFAOYSA-N 0 3 460.621 6.413 1 30 JKEFHN COc1ccc([C@@H](C#N)CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)cc1Br ZINC000013802075 562994265 /nfs/dbraw/zinc/99/42/65/562994265.db2.gz ZIGSTFJZTOHULE-GOSISDBHSA-N 0 3 477.830 5.482 1 30 JKEFHN N#C[C@@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1c(F)c(F)c(F)c(F)c1F ZINC000013802083 562994299 /nfs/dbraw/zinc/99/42/99/562994299.db2.gz SFINWUNHLAYVIS-CYBMUJFWSA-N 0 3 458.858 5.406 1 30 JKEFHN N#C[C@@](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)C1CCCCC1 ZINC000013802216 562994314 /nfs/dbraw/zinc/99/43/14/562994314.db2.gz JMFSDHXFZZFQKE-MHZLTWQESA-N 0 3 451.054 6.445 1 30 JKEFHN N#C[C@](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)N1CCCCC1 ZINC000013802222 562994337 /nfs/dbraw/zinc/99/43/37/562994337.db2.gz CUIGXBUECCRLGR-AREMUKBSSA-N 0 3 452.042 5.309 1 30 JKEFHN COc1ccc(CCN(C)CC#CCC[C@@](O)(c2ccccc2)C2SCCCS2)cc1OC ZINC000013821811 562997722 /nfs/dbraw/zinc/99/77/22/562997722.db2.gz LBMXYOVJGOCDTD-HHHXNRCGSA-N 0 3 485.715 5.046 1 30 JKEFHN CN(C)CC#CCCC1([C@@]2(O)c3ccccc3Sc3ccc(Cl)cc32)SCCCS1 ZINC000013821770 562997731 /nfs/dbraw/zinc/99/77/31/562997731.db2.gz VRVDBEGFLVTWMH-XMMPIXPASA-N 0 3 476.132 5.952 1 30 JKEFHN CCN(CC)CC#CCCCCC1(C2(O)c3ccccc3Oc3ccccc32)SCCCS1 ZINC000013821763 562997768 /nfs/dbraw/zinc/99/77/68/562997768.db2.gz JAPGVSRRMMBIET-UHFFFAOYSA-N 0 3 481.727 6.500 1 30 JKEFHN CCCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3ccc(=O)oc3c2)c1 ZINC000014947440 563006900 /nfs/dbraw/zinc/00/69/00/563006900.db2.gz FTRXEEOTFGUKHN-UHFFFAOYSA-N 0 3 480.605 5.753 1 30 JKEFHN COc1ccc(S(=O)(=O)c2ccc([C@@H](C#N)C3CCN(C4CCCCC4)CC3)cc2)cc1 ZINC000026268001 563025031 /nfs/dbraw/zinc/02/50/31/563025031.db2.gz QDDPQJCCXUPHKY-AREMUKBSSA-N 0 3 452.620 5.180 1 30 JKEFHN CN(C)CCC[NH+]=C1C[C@@H](c2ccc(Cl)cc2Cl)Cc2[n-]c3cc(Cl)ccc3c(=O)c21 ZINC000027086565 563039172 /nfs/dbraw/zinc/03/91/72/563039172.db2.gz AAWFFIKIQUOWQS-APYYXTLJSA-N 0 3 476.835 5.959 1 30 JKEFHN COCCC/N=C1\C[C@H](c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027084497 563039244 /nfs/dbraw/zinc/03/92/44/563039244.db2.gz DZCXMKFPUBNXKQ-GKSOTIHOSA-N 0 3 478.898 5.467 1 30 JKEFHN CCN(CC)CC[NH+]=C1C[C@@H](c2ccc(Cl)cc2Cl)Cc2[n-]c3ccc(Cl)cc3c(=O)c21 ZINC000027087880 563039286 /nfs/dbraw/zinc/03/92/86/563039286.db2.gz OOMZUFARHFKYFY-WXJTWXPQSA-N 0 3 490.862 6.349 1 30 JKEFHN C[C@H](C[NH+]=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2[n-]c3ccc(Cl)cc3c(=O)c21)N(C)C ZINC000027088124 563039297 /nfs/dbraw/zinc/03/92/97/563039297.db2.gz IYEMKLWMRYOYIC-VUFIIJKXSA-N 0 3 475.942 5.670 1 30 JKEFHN CN(C)CCC/N=C1\C[C@@H](c2ccccc2C(F)(F)F)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027091689 563039510 /nfs/dbraw/zinc/03/95/10/563039510.db2.gz UIJMMEMDLMIWJZ-VAXTVUGKSA-N 0 3 491.941 5.382 1 30 JKEFHN CSc1ccc([C@H]2Cc3[n-]c4ccc(Cl)cc4c(=O)c3C(=[NH+]CCCN(C)C)C2)cc1 ZINC000027091608 563039527 /nfs/dbraw/zinc/03/95/27/563039527.db2.gz OWIXMDVQABIPCS-QNAXDZHFSA-N 0 3 454.039 5.374 1 30 JKEFHN CN(C)CCC/N=C1\C[C@@H](c2c(Cl)cccc2Cl)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027096701 563039751 /nfs/dbraw/zinc/03/97/51/563039751.db2.gz FIMZRFMXNHVXBC-NHNRPBERSA-N 0 3 492.834 5.670 1 30 JKEFHN CCN(CC)[C@H](C)C(=O)Nc1nc2cc3nc(NC(=O)[C@@H](C)N(CC)CC)sc3cc2s1 ZINC000027109665 563040623 /nfs/dbraw/zinc/04/06/23/563040623.db2.gz UJEIWWDEUKJVOH-ZIAGYGMSSA-N 0 3 476.672 5.543 1 30 JKEFHN CCN(CC)[C@@H](C)C(=O)Nc1nc2cc3nc(NC(=O)[C@H](C)N(CC)CC)sc3cc2s1 ZINC000027109667 563040664 /nfs/dbraw/zinc/04/06/64/563040664.db2.gz UJEIWWDEUKJVOH-KBPBESRZSA-N 0 3 476.672 5.543 1 30 JKEFHN CN(C)C[C@H]1CCC/C(=C\c2ccc(OC(=O)/C=C/c3ccc(Cl)c(Cl)c3)cc2)C1=O ZINC000027305550 563042436 /nfs/dbraw/zinc/04/24/36/563042436.db2.gz GVDVILCHMUMRCB-FQXGUJHZSA-N 0 3 458.385 5.926 3 30 JKEFHN COC(=O)C1(c2ccccc2)CCN(CCCC2(C#N)c3ccccc3Cc3ccccc32)CC1 ZINC000027524750 563045364 /nfs/dbraw/zinc/04/53/64/563045364.db2.gz DHQFBISIBXCGCO-UHFFFAOYSA-N 0 3 464.609 5.387 1 30 JKEFHN CN1CCC(CNC(=O)Nc2cc(Cl)ccc2Cl)(c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000028118337 563056789 /nfs/dbraw/zinc/05/67/89/563056789.db2.gz UGTWSKWWLKZDSQ-UHFFFAOYSA-N 0 3 493.438 6.317 1 30 JKEFHN CN1CCC(CNC(=O)Nc2ccc(F)c(F)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000028126509 563056998 /nfs/dbraw/zinc/05/69/98/563056998.db2.gz DEBHKDIXPHKCQM-UHFFFAOYSA-N 0 3 460.528 5.289 1 30 JKEFHN Cc1cc(C)cc(-c2ccc(OCCN(C)C)c(/C=C/C(=O)c3ccc(NCCN(C)C)cc3)c2)c1 ZINC000028477131 563066097 /nfs/dbraw/zinc/06/60/97/563066097.db2.gz LJVUBSZMDAZVBP-UKTHLTGXSA-N 0 3 485.672 5.780 1 30 JKEFHN C#CCN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(C(C)=O)cc(C(C)=O)c1 ZINC000028604020 563071483 /nfs/dbraw/zinc/07/14/83/563071483.db2.gz MOOPIJCZPWGNKW-FIPFOOKPSA-N 0 3 491.607 5.089 1 30 JKEFHN CCN(CCO)CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1 ZINC000028649896 563073640 /nfs/dbraw/zinc/07/36/40/563073640.db2.gz SYCUQEJOHPJJCG-VBANMALSSA-N 0 3 499.030 5.009 1 30 JKEFHN N#Cc1cc(Cl)cc(-c2ccc(C[NH+]3CCC4(CC3)C(=O)[N-]C(=O)N4c3ccccc3)cc2)c1 ZINC000028704573 563075264 /nfs/dbraw/zinc/07/52/64/563075264.db2.gz WTLYLECSPNWKCS-UHFFFAOYSA-N 0 3 470.960 5.174 1 30 JKEFHN N#Cc1cc(Cl)cc(-c2ccc(CN3CCC4(CC3)C(=O)NC(=O)N4c3ccccc3)cc2)c1 ZINC000028704573 563075265 /nfs/dbraw/zinc/07/52/65/563075265.db2.gz WTLYLECSPNWKCS-UHFFFAOYSA-N 0 3 470.960 5.174 1 30 JKEFHN COc1cc(Nc2c(C#N)cnc3cc(C#CCCN(C)C)c(OC)cc32)c(Cl)cc1Cl ZINC000028888033 563085024 /nfs/dbraw/zinc/08/50/24/563085024.db2.gz FQEBHBKIDZHPHV-UHFFFAOYSA-N 0 3 469.372 5.477 1 30 JKEFHN CN1CCN(Cc2ccc(-c3cc4c(ncc(C#N)c4Nc4ccc5[nH]ccc5c4)s3)cc2)CC1 ZINC000029046570 563092513 /nfs/dbraw/zinc/09/25/13/563092513.db2.gz OPMCPILSGDNUOY-UHFFFAOYSA-N 0 3 478.625 5.807 1 30 JKEFHN CN(CC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C[C@H](O)COc1ccc(C#N)cc1 ZINC000034608018 563114077 /nfs/dbraw/zinc/11/40/77/563114077.db2.gz DJQSNUJALDBVKV-OZXSUGGESA-N 0 3 484.518 5.459 1 30 JKEFHN O=C1CC[C@]2(Cc3ccccc3)Cc3cc(O)ccc3C2=C1c1ccc(OCCN2CCCCC2)cc1 ZINC000034633822 563114252 /nfs/dbraw/zinc/11/42/52/563114252.db2.gz GFKGHNYRKPBMSP-XIFFEERXSA-N 0 3 493.647 6.316 1 30 JKEFHN O=C1/C(=N/c2cccc(C(F)(F)F)c2)c2ccccc2N1c1cccc(OCCN2CCCCC2)c1 ZINC000034637958 563114346 /nfs/dbraw/zinc/11/43/46/563114346.db2.gz VDHJFMYZISLNOU-HMZBKAONSA-N 0 3 493.529 6.369 1 30 JKEFHN CCCCCCCN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2ccccc2[nH]c1[C@@H]3O5 ZINC000036215673 563124245 /nfs/dbraw/zinc/12/42/45/563124245.db2.gz GOLXYWIDKOWDCQ-FQYQUSJJSA-N 0 3 458.602 5.133 1 30 JKEFHN CCC(=O)N(c1ccccc1)C1CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1 ZINC000043195277 563168319 /nfs/dbraw/zinc/16/83/19/563168319.db2.gz CDXQVQPFRQLXCB-UHFFFAOYSA-N 0 3 451.614 5.794 1 30 JKEFHN CCCCCCCNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc21 ZINC000043362106 563169672 /nfs/dbraw/zinc/16/96/72/563169672.db2.gz PFRJIUCYWXEYSZ-UHFFFAOYSA-N 0 3 476.646 6.885 1 30 JKEFHN CCCCCCCCC[C@H]1N=C(N)NC(=N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl ZINC000043366177 563169730 /nfs/dbraw/zinc/16/97/30/563169730.db2.gz ZCRIUQDEUVZKDU-IBGZPJMESA-N 0 3 492.879 5.759 1 30 JKEFHN CCCCCCCCCC(=O)N(CCN(C)C)[C@@H](C)c1nc2ccccc2c(=O)n1-c1ccccc1 ZINC000043490768 563170130 /nfs/dbraw/zinc/17/01/30/563170130.db2.gz ARVFKACRAZKMRL-DEOSSOPVSA-N 0 3 490.692 5.978 1 30 JKEFHN CCCCCCC[C@H]1CCc2cccc3c(CCN4CCN(c5cc(C)ccn5)CC4)c(C)n1c32 ZINC000043946867 563171408 /nfs/dbraw/zinc/17/14/08/563171408.db2.gz FPIUMCLGIRRCOE-MHZLTWQESA-N 0 3 472.721 6.866 1 30 JKEFHN CC(C)(C)c1ccc(NC(=O)c2ccc(CN3CCCN(Cc4cccc(C#N)c4)CC3)cc2)cc1 ZINC000045193377 563176684 /nfs/dbraw/zinc/17/66/84/563176684.db2.gz YQGJAQMHNJJIRI-UHFFFAOYSA-N 0 3 480.656 5.816 1 30 JKEFHN N#Cc1ccc(CN2CCCN(Cc3cccc(NC(=O)c4ccc(Cl)c(Cl)c4)c3)CC2)cc1 ZINC000045210310 563179336 /nfs/dbraw/zinc/17/93/36/563179336.db2.gz WTIMVXZVUOXEIB-UHFFFAOYSA-N 0 3 493.438 5.825 1 30 JKEFHN CC[NH+](CC)CCC[C@H](C)N=C(Nc1ccc(C#N)cc1[O-])Nc1ccccc1Br ZINC000045228419 563180371 /nfs/dbraw/zinc/18/03/71/563180371.db2.gz YZGZPIRKUCFNPM-KRWDZBQOSA-N 0 3 472.431 5.417 1 30 JKEFHN CC(C)(C)c1ccc(NC(=O)c2cccc(CN3CCCN(Cc4cccc(C#N)c4)CC3)c2)cc1 ZINC000045301376 563185782 /nfs/dbraw/zinc/18/57/82/563185782.db2.gz PQKIOSPCDNTETO-UHFFFAOYSA-N 0 3 480.656 5.816 1 30 JKEFHN Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1ccc(OCCN2CCCC2)cc1 ZINC000045303277 563187218 /nfs/dbraw/zinc/18/72/18/563187218.db2.gz PEDXJGLVPJEZIK-QPJJXVBHSA-N 0 3 463.585 6.132 1 30 JKEFHN Cc1ccc2[nH]c(-c3ccc(C=CC(=O)NC4CCN(Cc5ccccc5)CC4)cc3)nc2c1 ZINC000045324283 563189107 /nfs/dbraw/zinc/18/91/07/563189107.db2.gz OXJIFDHHGHKRSG-GXDHUFHOSA-N 0 3 450.586 6.173 1 30 JKEFHN Cc1ccc2nc(-c3ccc(C=CC(=O)NC4CCN(Cc5ccccc5)CC4)cc3)[nH]c2c1 ZINC000045324283 563189108 /nfs/dbraw/zinc/18/91/08/563189108.db2.gz OXJIFDHHGHKRSG-GXDHUFHOSA-N 0 3 450.586 6.173 1 30 JKEFHN CCN(CC)CC#CCCC1(C2(O)c3ccccc3C=Cc3ccccc32)SCCCS1 ZINC000001913801 562924151 /nfs/dbraw/zinc/92/41/51/562924151.db2.gz VMWYJDOMGFHGSP-UHFFFAOYSA-N 0 3 463.712 6.098 1 30 JKEFHN OC1(C2(CCC#CCN3CCCCC3)SCCCS2)c2ccccc2Oc2ccccc21 ZINC000001913782 562924170 /nfs/dbraw/zinc/92/41/70/562924170.db2.gz SBEKNMRJAREYDQ-UHFFFAOYSA-N 0 3 465.684 5.864 1 30 JKEFHN C=CCn1c2ccccc2nc1C(=O)c1oc2cccc(OCCCNCc3cccnc3)c2c1C ZINC000001912795 562924186 /nfs/dbraw/zinc/92/41/86/562924186.db2.gz IHYFRBDAUXNJOF-UHFFFAOYSA-N 0 3 480.568 5.462 1 30 JKEFHN N#CC1(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2CCc2ccccc21 ZINC000002007745 562924482 /nfs/dbraw/zinc/92/44/82/562924482.db2.gz HLJAUIIGTPYTIX-UHFFFAOYSA-N 0 3 471.044 6.012 1 30 JKEFHN C=C(CN(C)C)C(=O)Nc1cc2c(cc1OCC)ncc(C#N)c2Nc1ccc(F)c(Cl)c1 ZINC000013492825 562970062 /nfs/dbraw/zinc/97/00/62/562970062.db2.gz SKHNDANTAUGBJJ-UHFFFAOYSA-N 0 3 467.932 5.098 1 30 JKEFHN C=C(C)c1ccc2c(c1)c(-c1ccc(OCCN3CCCCC3)cc1)cc1cc(O)cc(C)c12 ZINC000013494069 562970483 /nfs/dbraw/zinc/97/04/83/562970483.db2.gz SRTXEUWYNWJPNW-UHFFFAOYSA-N 0 3 451.610 7.572 1 30 JKEFHN COc1cc(Nc2c(C#N)cnc3cc(OC4CCN(C)CC4)c(OC)cc32)c(Cl)cc1Cl ZINC000013559845 562975196 /nfs/dbraw/zinc/97/51/96/562975196.db2.gz SRTONYAWGLMSSN-UHFFFAOYSA-N 0 3 487.387 5.647 1 30 JKEFHN N#Cc1cccc(-c2ccc(N(CCN3CCCC3)C(=O)Nc3ccc(C(F)(F)F)c(F)c3)cc2)c1 ZINC000013648101 562980902 /nfs/dbraw/zinc/98/09/02/562980902.db2.gz XEZTZOZLTARYHV-UHFFFAOYSA-N 0 3 496.508 6.517 1 30 JKEFHN N#Cc1cccc(C2=C[C@H](N(CCN3CCCC3)C(=O)Nc3cc(Cl)cc(Cl)c3)CC2)c1 ZINC000013685090 562984320 /nfs/dbraw/zinc/98/43/20/562984320.db2.gz VTYHUUVATIQVFT-XMMPIXPASA-N 0 3 469.416 6.041 1 30 JKEFHN Cc1ccccc1C1(O)CCN(CCC[C@@]2(C#N)c3ccccc3CSc3ccccc32)CC1 ZINC000013801986 562994208 /nfs/dbraw/zinc/99/42/08/562994208.db2.gz IYXCAMJFHKALAM-GDLZYMKVSA-N 0 3 468.666 6.174 1 30 JKEFHN N#C[C@]1(CCCN2CCC(O)(c3ccccc3)CC2)c2ccccc2CSc2ccccc21 ZINC000013801980 562994239 /nfs/dbraw/zinc/99/42/39/562994239.db2.gz HTHXBKNIPFOYKZ-MUUNZHRXSA-N 0 3 454.639 5.866 1 30 JKEFHN N#CC(CCCN1CCC(O)(c2cc(Cl)cc(Cl)c2)CC1)(c1ccccc1)c1ccccc1 ZINC000013802041 562994287 /nfs/dbraw/zinc/99/42/87/562994287.db2.gz JDLFQOUTQUGCED-UHFFFAOYSA-N 0 3 479.451 6.567 1 30 JKEFHN CN(C)c1ccc(C2(O)CCN(CCCC(C#N)(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000013802050 562994303 /nfs/dbraw/zinc/99/43/03/562994303.db2.gz QOUZNWCOTSZVFY-UHFFFAOYSA-N 0 3 453.630 5.326 1 30 JKEFHN N#C[C@@]1(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2COc2ccccc21 ZINC000013802006 562994330 /nfs/dbraw/zinc/99/43/30/562994330.db2.gz YKFWLTHKZUBSHE-NDEPHWFRSA-N 0 3 473.016 5.806 1 30 JKEFHN CN(C)CC#CCCC1([C@]2(O)c3ccccc3Sc3ccc(Cl)cc32)SCCCS1 ZINC000013821772 562997789 /nfs/dbraw/zinc/99/77/89/562997789.db2.gz VRVDBEGFLVTWMH-DEOSSOPVSA-N 0 3 476.132 5.952 1 30 JKEFHN C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N(C(C)C)C(C)C)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938806 563019349 /nfs/dbraw/zinc/01/93/49/563019349.db2.gz CYICNDXWTYTFMA-UQARTHHBSA-N 0 3 477.693 5.624 1 30 JKEFHN C=C(CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000023360847 563020178 /nfs/dbraw/zinc/02/01/78/563020178.db2.gz UKFMBLJGGNWPFD-UHFFFAOYSA-N 0 3 462.584 5.792 1 30 JKEFHN CN(C)CCC[NH+]=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2[n-]c3cccc(Cl)c3c(=O)c21 ZINC000027084977 563039153 /nfs/dbraw/zinc/03/91/53/563039153.db2.gz CVQWYWHYDBEXNW-YFMMNMFTSA-N 0 3 475.942 5.671 1 30 JKEFHN CN(C)CCC[NH+]=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2[n-]c3ccc(F)cc3c(=O)c21 ZINC000027087564 563039311 /nfs/dbraw/zinc/03/93/11/563039311.db2.gz RACYILFFYGISNY-OIRWQNPYSA-N 0 3 459.487 5.157 1 30 JKEFHN CN(C)CCC[NH+]=C1C[C@H](c2ccc(Cl)c(Cl)c2)Cc2[n-]c3ccc(Cl)cc3c(=O)c21 ZINC000027090568 563039484 /nfs/dbraw/zinc/03/94/84/563039484.db2.gz MGRBSEXNHYZSSS-DIGIQAAXSA-N 0 3 476.835 5.959 1 30 JKEFHN CSc1ccc([C@@H]2Cc3[n-]c4ccc(Cl)cc4c(=O)c3C(=[NH+]CCCN(C)C)C2)cc1 ZINC000027091614 563039504 /nfs/dbraw/zinc/03/95/04/563039504.db2.gz OWIXMDVQABIPCS-UPWLQVFWSA-N 0 3 454.039 5.374 1 30 JKEFHN CN(C)CCC/N=C1\C[C@@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027092272 563039574 /nfs/dbraw/zinc/03/95/74/563039574.db2.gz HAXUIQUBHUXTBM-WVZIWNLSSA-N 0 3 492.834 5.670 1 30 JKEFHN CCc1ccc2[n-]c3c(c(=O)c2c1)C(=[NH+]CCCN(C)C)C[C@@H](c1ccc(C(F)(F)F)cc1)C3 ZINC000027094960 563039726 /nfs/dbraw/zinc/03/97/26/563039726.db2.gz IEDTYRVFACWVDZ-BNZHDBJFSA-N 0 3 469.551 5.580 1 30 JKEFHN CN(C)C[C@@H]1CCC/C(=C\c2ccc(OC(=O)/C=C/c3ccc(Br)cc3)cc2)C1=O ZINC000027309804 563042493 /nfs/dbraw/zinc/04/24/93/563042493.db2.gz UBPOKGSPUNCFQH-XTDXODRJSA-N 0 3 468.391 5.382 1 30 JKEFHN N#CC(CCCN1CCC(O)(c2ccc(-c3ccccc3)cc2)CC1)(c1ccccc1)c1ccccc1 ZINC000027524389 563045379 /nfs/dbraw/zinc/04/53/79/563045379.db2.gz WPIAMWKAKJABOK-UHFFFAOYSA-N 0 3 486.659 6.927 1 30 JKEFHN CC(=O)C1(c2ccccc2)CCN(CCC[C@@]2(C#N)c3ccccc3CSc3ccccc32)CC1 ZINC000027525706 563045443 /nfs/dbraw/zinc/04/54/43/563045443.db2.gz KVCPIUWEJLGMRP-WJOKGBTCSA-N 0 3 480.677 6.505 1 30 JKEFHN C#CCN(C)CC(=C)[C@@H]1CCC(C)=C[C@@H]1c1c(OC(C)=O)cc(CCCCC)cc1OC(C)=O ZINC000027876137 563052664 /nfs/dbraw/zinc/05/26/64/563052664.db2.gz RCPKOGSRHPDUIV-UIOOFZCWSA-N 0 3 465.634 5.831 1 30 JKEFHN CCC(CC)C(=O)Nc1sc2c(c1C#N)CC[C@H](N(C)Cc1ccc(Cl)cc1Cl)C2 ZINC000028127945 563057008 /nfs/dbraw/zinc/05/70/08/563057008.db2.gz CCPYJKBUUNBZNC-KRWDZBQOSA-N 0 3 464.462 6.291 1 30 JKEFHN CCNCc1cc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(Cl)cc3)n2)ccc1OC ZINC000028255701 563059099 /nfs/dbraw/zinc/05/90/99/563059099.db2.gz IDRHWDCMYDJDOM-UHFFFAOYSA-N 0 3 493.921 5.069 1 30 JKEFHN Cc1cc(C)cc(-c2ccc(N3CCN(C)CC3)c(/C=C/C(=O)c3cccc(NCCN(C)C)c3)c2)c1 ZINC000028472926 563065620 /nfs/dbraw/zinc/06/56/20/563065620.db2.gz DLMABFNBFNURQH-ZRDIBKRKSA-N 0 3 496.699 5.592 1 30 JKEFHN Cc1cc(C)cc(-c2ccc(OCCN(C)C)c(/C=C/C(=O)c3ccccc3OCCN(C)C)c2)c1 ZINC000028474151 563065819 /nfs/dbraw/zinc/06/58/19/563065819.db2.gz UJANORWICPKZMM-ACCUITESSA-N 0 3 486.656 5.747 1 30 JKEFHN Cc1cc(C)cc(-c2ccc(OCCN(C)C)c(/C=C/C(=O)c3ccc(CN(C)C)cc3)c2)c1 ZINC000028521169 563066314 /nfs/dbraw/zinc/06/63/14/563066314.db2.gz VJKVQZXEVCCJSZ-ACCUITESSA-N 0 3 456.630 5.869 1 30 JKEFHN N#Cc1cccc(-c2ccc(CN(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)cc2)c1 ZINC000028529462 563068435 /nfs/dbraw/zinc/06/84/35/563068435.db2.gz SUOHNQVVMPDEJB-UHFFFAOYSA-N 0 3 476.983 6.148 1 30 JKEFHN Brc1ccc2[nH]cc([C@H]3Nc4ccc(C#CCN5CCCCC5)cc4[C@H]4OCC[C@H]43)c2c1 ZINC000028760427 563078152 /nfs/dbraw/zinc/07/81/52/563078152.db2.gz CEKZXBKPLLILBN-RZDWPUGNSA-N 0 3 490.445 6.012 1 30 JKEFHN Cc1ccc2cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)n3CC(=O)[N-]C(N)=[NH2+])ccc2c1 ZINC000029040071 563091241 /nfs/dbraw/zinc/09/12/41/563091241.db2.gz SJVLEBCBDKRVSR-UHFFFAOYSA-N 0 3 450.464 5.103 1 30 JKEFHN N#Cc1cccc(Nc2ccc3c(c2)C(=CNc2ccc(C[NH+]4CCCCC4)cc2)C(=O)[N-]C3=O)c1 ZINC000029049195 563092773 /nfs/dbraw/zinc/09/27/73/563092773.db2.gz ZPKYKSLYWITTCC-IMRQLAEWSA-N 0 3 477.568 5.011 1 30 JKEFHN CCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2)N2CCN(CCc3cccs3)CC2)cc1 ZINC000029466932 563104248 /nfs/dbraw/zinc/10/42/48/563104248.db2.gz OWKANIJRHGBPCD-OHYPFYFLSA-N 0 3 474.674 5.169 1 30 JKEFHN N#CCOc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 ZINC000029568874 563107551 /nfs/dbraw/zinc/10/75/51/563107551.db2.gz FWVNIQVKUXPNNK-UHFFFAOYSA-N 0 3 483.591 5.245 1 30 JKEFHN CCCCCCCCN(CCN(C)C)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1 ZINC000036184726 563123716 /nfs/dbraw/zinc/12/37/16/563123716.db2.gz VJWQZJJOZYRZFD-JOCHJYFZSA-N 0 3 466.645 5.810 1 30 JKEFHN O=C1/C(=N/c2cccc(C(F)(F)F)c2)c2ccccc2N1c1ccccc1OCCN1CCCC1 ZINC000036185059 563123865 /nfs/dbraw/zinc/12/38/65/563123865.db2.gz IXDXPZGUAOSJTI-QCKNELIISA-N 0 3 479.502 5.979 1 30 JKEFHN O=C1/C(=N/c2cccc(C(F)(F)F)c2)c2ccccc2N1c1cccc(OCCN2CCCC2)c1 ZINC000036215325 563124219 /nfs/dbraw/zinc/12/42/19/563124219.db2.gz HXCJZIBJTFITNI-QCKNELIISA-N 0 3 479.502 5.979 1 30 JKEFHN Cn1c2ccc(Cl)cc2c(NC2CCN(Cc3ccc4ccccc4c3)CC2)c(C#N)c1=O ZINC000036351520 563126858 /nfs/dbraw/zinc/12/68/58/563126858.db2.gz DRUMVTPJIGDIHS-UHFFFAOYSA-N 0 3 456.977 5.293 1 30 JKEFHN C[C@@H](O[C@H]1CN2C(=O)[C@H](N)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000043168859 563168017 /nfs/dbraw/zinc/16/80/17/563168017.db2.gz AAMSRIRJJDBNAA-NWWCEUSISA-N 0 3 490.419 5.035 1 30 JKEFHN CCCCCCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)[C@@H](N)Cc1ccccc1 ZINC000043328002 563169546 /nfs/dbraw/zinc/16/95/46/563169546.db2.gz CLKPHAQAUVERIL-FTJBHMTQSA-N 0 3 457.703 5.365 1 30 JKEFHN CCCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc32)c(NC)c1 ZINC000043362192 563169695 /nfs/dbraw/zinc/16/96/95/563169695.db2.gz ABPWTYPXRUXGBO-UHFFFAOYSA-N 0 3 490.673 7.276 1 30 JKEFHN CCCCCCCCCC(=O)N(CCN(C)C)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccccc1 ZINC000043490771 563170128 /nfs/dbraw/zinc/17/01/28/563170128.db2.gz ARVFKACRAZKMRL-XMMPIXPASA-N 0 3 490.692 5.978 1 30 JKEFHN CCCCCCCCC=CCCCCCCCC(=O)N[C@@H](CO)Cc1ccc(C([O-])=C[N+]#N)cc1 ZINC000043523498 563170200 /nfs/dbraw/zinc/17/02/00/563170200.db2.gz AGWOKEJCVGLMRC-RKVKURJASA-N 0 3 483.697 6.227 1 30 JKEFHN CCCCCCCCC=CCCCCCCCC(=O)N[C@H](CO)Cc1ccc(C([O-])=C[N+]#N)cc1 ZINC000043524087 563170211 /nfs/dbraw/zinc/17/02/11/563170211.db2.gz AGWOKEJCVGLMRC-ZDQMOETHSA-N 0 3 483.697 6.227 1 30 JKEFHN CCCCCCCCCCCCCCCC(=O)N[C@H](CN1CCCC1)[C@@H](O)c1ccc(O)cc1 ZINC000043706384 563171040 /nfs/dbraw/zinc/17/10/40/563171040.db2.gz CLNWNLAQIZVCHW-PXJZQJOASA-N 0 3 474.730 6.488 1 30 JKEFHN CCCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc32)c(OC)c1 ZINC000043845694 563171157 /nfs/dbraw/zinc/17/11/57/563171157.db2.gz KZAQIPVMTXIUJF-UHFFFAOYSA-N 0 3 491.657 7.242 1 30 JKEFHN CC1(C)CN(CCC2CCC(NC(=O)/C=C/c3ccc(F)cc3F)CC2)Cc2ccc(C#N)cc21 ZINC000045167942 563173428 /nfs/dbraw/zinc/17/34/28/563173428.db2.gz PZDNGEBTJUZROO-XYOKQWHBSA-N 0 3 477.599 5.708 1 30 JKEFHN C[C@@H](N)C#Cc1cc2c(ncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)s1 ZINC000045210845 563179458 /nfs/dbraw/zinc/17/94/58/563179458.db2.gz UMGYMAXDIGYRMA-CQSZACIVSA-N 0 3 452.942 5.505 1 30 JKEFHN N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)c3cc4ccc(Cl)cc4[nH]3)CC1)C2 ZINC000045227102 563179951 /nfs/dbraw/zinc/17/99/51/563179951.db2.gz ZZSGUIIKZJFBOK-UHFFFAOYSA-N 0 3 461.009 5.430 1 30 JKEFHN CC[NH+](CC)CCC[C@@H](C)N=C(Nc1ccc(C#N)cc1[O-])Nc1ccccc1Br ZINC000045228416 563180377 /nfs/dbraw/zinc/18/03/77/563180377.db2.gz YZGZPIRKUCFNPM-QGZVFWFLSA-N 0 3 472.431 5.417 1 30 JKEFHN CCN1CCN(Cc2ccc3oc(-c4cncc(C#N)c4Nc4ccc5[nH]ccc5c4C)cc3c2)CC1 ZINC000045259249 563183049 /nfs/dbraw/zinc/18/30/49/563183049.db2.gz GXRHJQDLOAPBIK-UHFFFAOYSA-N 0 3 490.611 6.037 1 30 JKEFHN CCO/N=C(/c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1 ZINC000045259939 563183106 /nfs/dbraw/zinc/18/31/06/563183106.db2.gz CTNRLCXTSKIWEA-FSRJSHLRSA-N 0 3 481.518 5.309 1 30 JKEFHN Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1coc(CN2CCN(C3CCCC3)CC2)c1 ZINC000045261246 563183274 /nfs/dbraw/zinc/18/32/74/563183274.db2.gz PCMKNGBJTSLXPM-UHFFFAOYSA-N 0 3 480.616 5.807 1 30 JKEFHN Cc1ccc(S(=O)(=O)OCCC[C@@H]2OC3(CCN(Cc4ccccc4)CC3)c3ccccc32)cc1 ZINC000045319774 563187885 /nfs/dbraw/zinc/18/78/85/563187885.db2.gz YXBPEHPZLSDTFM-NDEPHWFRSA-N 0 3 491.653 5.743 1 30 JKEFHN Cc1ccc(S(=O)(=O)OCCC[C@H]2OC3(CCN(Cc4ccccc4)CC3)c3ccccc32)cc1 ZINC000045319771 563187931 /nfs/dbraw/zinc/18/79/31/563187931.db2.gz YXBPEHPZLSDTFM-MUUNZHRXSA-N 0 3 491.653 5.743 1 30 JKEFHN COC(=O)C[C@H]1c2ccccc2NC(=NCCCCCNC(=O)OC(C)(C)C)N1c1ccccc1 ZINC000045338841 563190871 /nfs/dbraw/zinc/19/08/71/563190871.db2.gz BCKICSSPDNUGHL-QHCPKHFHSA-N 0 3 480.609 5.274 1 30 JKEFHN Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1ccc(CN2CCC(O)CC2)cc1 ZINC000049054606 563200450 /nfs/dbraw/zinc/20/04/50/563200450.db2.gz CLENZPTUQALSKC-VOTSOKGWSA-N 0 3 463.585 5.614 1 30 JKEFHN CCCCCCCCCCc1cn(-c2ccc(C(=O)Nc3ccc4[nH]c(N)nc4c3)cc2)nn1 ZINC000049757412 563203286 /nfs/dbraw/zinc/20/32/86/563203286.db2.gz BIXLCEIAYIBGGP-UHFFFAOYSA-N 0 3 459.598 5.661 1 30 JKEFHN CCCCCCCCCCc1cn(-c2ccc(C(=O)Nc3ccc4nc(N)[nH]c4c3)cc2)nn1 ZINC000049757412 563203287 /nfs/dbraw/zinc/20/32/87/563203287.db2.gz BIXLCEIAYIBGGP-UHFFFAOYSA-N 0 3 459.598 5.661 1 30 JKEFHN CCCCCCCCCCCCCC[C@H](c1cccc(OC(=O)N(C)C)c1)N(C)Cc1ccccc1 ZINC000049777117 563203569 /nfs/dbraw/zinc/20/35/69/563203569.db2.gz CXERAUPCOHRKQP-WJOKGBTCSA-N 0 3 494.764 9.011 1 30 JKEFHN C[C@H](N)C#Cc1cc2c(ncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)s1 ZINC000059114931 563208810 /nfs/dbraw/zinc/20/88/10/563208810.db2.gz UMGYMAXDIGYRMA-AWEZNQCLSA-N 0 3 452.942 5.505 1 30 JKEFHN CC[C@H](C)[C@H](NC)C(=O)N[C@H]1C(=O)N[C@H](CC(C)C)C(=O)NC=Cc2ccc(cc2)O[C@H]1C(C)C ZINC000100772954 571817253 /nfs/dbraw/zinc/81/72/53/571817253.db2.gz ARFZEJYVBXGWDN-XNXOUXRZSA-N 0 3 486.657 5.361 1 30 endogenous,in-man JKEFHN N#Cc1cccc(NC(=O)Nc2ccccc2[C@H](O)CN2CCC(Cc3ccccc3)CC2)c1 ZINC000000588831 562918063 /nfs/dbraw/zinc/91/80/63/562918063.db2.gz OWMOPGNTGWYVRD-HHHXNRCGSA-N 0 3 454.574 5.190 1 30 JKEFHN N#Cc1cccc(NC(=O)Nc2c(CN3CCC(Cc4ccc(F)cc4)CC3)ccc3ccccc32)c1 ZINC000013475815 562967059 /nfs/dbraw/zinc/96/70/59/562967059.db2.gz GWUBGAVGGMEVNX-UHFFFAOYSA-N 0 3 492.598 6.949 1 30 JKEFHN COC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)c(NC(=O)Nc2cccc(C#N)c2)c1 ZINC000013475819 562967160 /nfs/dbraw/zinc/96/71/60/562967160.db2.gz PEPOHGUSRKBTBH-UHFFFAOYSA-N 0 3 482.584 5.444 1 30 JKEFHN CCCC[C@@]1(c2cccc(Oc3cc([C@](C)(N)c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O ZINC000013523579 562971244 /nfs/dbraw/zinc/97/12/44/562971244.db2.gz WKHUKTIZMOPZJE-KYJUHHDHSA-N 0 3 499.659 5.377 1 30 JKEFHN COc1ccc([C@](C#N)(CC#CCNCc2cc3ccccc3c3ccccc23)C(C)C)cc1OC ZINC000013556971 562973894 /nfs/dbraw/zinc/97/38/94/562973894.db2.gz OOWWFWADLYZIJG-YTTGMZPUSA-N 0 3 476.620 6.611 1 30 JKEFHN CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCC(C)(C)OC(=O)c2ccsc2)c1 ZINC000013589230 562977941 /nfs/dbraw/zinc/97/79/41/562977941.db2.gz FDMYJTMDGJVKKH-CSKARUKUSA-N 0 3 453.648 6.190 1 30 JKEFHN C=CCC(CC=C)(COc1cccc(CN(CC)C/C=C/C#CC(C)(C)C)c1)OCc1ccsc1 ZINC000013589234 562977953 /nfs/dbraw/zinc/97/79/53/562977953.db2.gz XQNKYYNURYUXIV-ZRDIBKRKSA-N 0 3 491.741 7.662 1 30 JKEFHN CC(C)N(CC#CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1)C(C)C ZINC000013682402 562984163 /nfs/dbraw/zinc/98/41/63/562984163.db2.gz UMWZSZYWDMVROC-UHFFFAOYSA-N 0 3 453.949 5.227 1 30 JKEFHN N#Cc1cccc([C@@]23C[C@@H]2[C@H](N(CCN2CCCC2)C(=O)Nc2ccc(F)c(Cl)c2)CC3)c1 ZINC000013685108 562984333 /nfs/dbraw/zinc/98/43/33/562984333.db2.gz WEANTTRJQXQJOS-YMVVMYQSSA-N 0 3 466.988 5.401 1 30 JKEFHN N#Cc1cccc(C2=C[C@@H](N(CCN3CCCC3)C(=O)Nc3cc(Cl)cc(Cl)c3)CC2)c1 ZINC000013685093 562984344 /nfs/dbraw/zinc/98/43/44/562984344.db2.gz VTYHUUVATIQVFT-DEOSSOPVSA-N 0 3 469.416 6.041 1 30 JKEFHN N#CC(CCCN1CCC(O)(c2ccc(C(F)(F)F)cc2)CC1)(c1ccccc1)c1ccccc1 ZINC000013802047 562994284 /nfs/dbraw/zinc/99/42/84/562994284.db2.gz FFRJRCPNFUAZOW-UHFFFAOYSA-N 0 3 478.558 6.279 1 30 JKEFHN CCN(C)CC#CCCC1([C@@]2(O)c3ccccc3Sc3ccc(Cl)cc32)SCCCS1 ZINC000013821774 562997785 /nfs/dbraw/zinc/99/77/85/562997785.db2.gz AOJGPKYBDZRNMK-RUZDIDTESA-N 0 3 490.159 6.342 1 30 JKEFHN C#Cc1ccc(-c2sc3cc(O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1 ZINC000013834327 563000980 /nfs/dbraw/zinc/00/09/80/563000980.db2.gz CRLVKJCAHBZLJT-UHFFFAOYSA-N 0 3 481.617 6.351 1 30 JKEFHN C=C[C@H]1CN2CCc3c4ccccc4[nH]c3[C@@H]2C[C@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C ZINC000014616157 563006100 /nfs/dbraw/zinc/00/61/00/563006100.db2.gz JICXOAIUPFUZPK-LZBZAAENSA-N 0 3 450.630 5.990 1 30 JKEFHN CC(C)[C@@](C#N)(CCCN1CCN(CCOc2cccc3ccccc32)CC1)c1ccccc1 ZINC000022927351 563017875 /nfs/dbraw/zinc/01/78/75/563017875.db2.gz PZINYZDRRNIWJO-PMERELPUSA-N 0 3 455.646 5.734 1 30 JKEFHN C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CCCC)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938775 563019170 /nfs/dbraw/zinc/01/91/70/563019170.db2.gz CYJXAMPRIJGYPS-UAABGXCFSA-N 0 3 477.693 5.627 1 30 JKEFHN C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(C(C)C)C(C)C)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938772 563019202 /nfs/dbraw/zinc/01/92/02/563019202.db2.gz CYICNDXWTYTFMA-UAABGXCFSA-N 0 3 477.693 5.624 1 30 JKEFHN C=C(C)CN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022939653 563019439 /nfs/dbraw/zinc/01/94/39/563019439.db2.gz RBFSGWDVCZCZKJ-AWVRMFGXSA-N 0 3 463.666 5.237 1 30 JKEFHN COc1ccc(CCN2CCC(=Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 ZINC000026722196 563033897 /nfs/dbraw/zinc/03/38/97/563033897.db2.gz ZMTLNBBVFMZHTB-UHFFFAOYSA-N 0 3 456.565 5.643 1 30 JKEFHN CN(C)CCC/N=C1\C[C@@H](c2ccc(Cl)cc2Cl)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027083854 563039114 /nfs/dbraw/zinc/03/91/14/563039114.db2.gz ZEGKCQYWEHQXQE-YFJSACFQSA-N 0 3 492.834 5.670 1 30 JKEFHN C=CCNCC/N=C1\C[C@H](c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027086851 563039338 /nfs/dbraw/zinc/03/93/38/563039338.db2.gz FJHQQAGIOIVSPG-JJYGLQDCSA-N 0 3 489.925 5.206 1 30 JKEFHN C=CCNCC/N=C1\C[C@@H](c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027086857 563039370 /nfs/dbraw/zinc/03/93/70/563039370.db2.gz FJHQQAGIOIVSPG-COGPBVTASA-N 0 3 489.925 5.206 1 30 JKEFHN CN(C)CCC/N=C1\C[C@H](c2ccccc2C(F)(F)F)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027091697 563039481 /nfs/dbraw/zinc/03/94/81/563039481.db2.gz UIJMMEMDLMIWJZ-PRTAWZAISA-N 0 3 491.941 5.382 1 30 JKEFHN CN(C)CCC[NH+]=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2[n-]c3ccc(Cl)cc3c(=O)c21 ZINC000027091431 563039524 /nfs/dbraw/zinc/03/95/24/563039524.db2.gz IFVCLEFQGUJEES-OIRWQNPYSA-N 0 3 475.942 5.671 1 30 JKEFHN C[C@@H](C/N=C1\C[C@@H](c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O)N(C)C ZINC000027100934 563039948 /nfs/dbraw/zinc/03/99/48/563039948.db2.gz CCANBUNTBQGCPA-UPLVMDMLSA-N 0 3 491.941 5.380 1 30 JKEFHN CCN(CC)CC(=O)Nc1nc2c(cc(Cl)c3nc(NC(=O)CN(CC)CC)sc23)s1 ZINC000027110104 563040627 /nfs/dbraw/zinc/04/06/27/563040627.db2.gz HYSKRFWKRXGPGI-UHFFFAOYSA-N 0 3 483.063 5.419 1 30 JKEFHN C#CCN(C)CC(=C)[C@@H]1CCC(C)=C[C@H]1c1c(OC(C)=O)cc(CCCCC)cc1OC(C)=O ZINC000027876131 563052659 /nfs/dbraw/zinc/05/26/59/563052659.db2.gz RCPKOGSRHPDUIV-IZZNHLLZSA-N 0 3 465.634 5.831 1 30 JKEFHN C=C1CC[C@H](OC(=O)NCCN(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C ZINC000027990764 563054003 /nfs/dbraw/zinc/05/40/03/563054003.db2.gz JIMNFLCTZUNTIP-SODMLILKSA-N 0 3 498.796 7.915 1 30 JKEFHN CCC(CC)C(=O)Nc1sc2c(c1C#N)CC[C@@H](N(Cc1ccc(Cl)cc1Cl)C(C)C)C2 ZINC000028131530 563057326 /nfs/dbraw/zinc/05/73/26/563057326.db2.gz LBUDISJZPKCKEP-LJQANCHMSA-N 0 3 492.516 7.069 1 30 JKEFHN CCC(CC)C(=O)Nc1sc2c(c1C#N)CC[C@H](N(Cc1ccc(Cl)cc1Cl)C(C)C)C2 ZINC000028131523 563057333 /nfs/dbraw/zinc/05/73/33/563057333.db2.gz LBUDISJZPKCKEP-IBGZPJMESA-N 0 3 492.516 7.069 1 30 JKEFHN CCNC(=O)c1ccc(C(c2cccc(C#N)c2)=C2C[C@H]3CC[C@@H](C2)N3Cc2ccoc2)cc1 ZINC000028385446 563063239 /nfs/dbraw/zinc/06/32/39/563063239.db2.gz MWISESQRCDFQRU-MKPDMIMOSA-N 0 3 451.570 5.530 1 30 JKEFHN Cc1cc(C)cc(-c2ccc(OCCN(C)C)c(/C=C/C(=O)c3cccc(CN(C)C)c3)c2)c1 ZINC000028476216 563066004 /nfs/dbraw/zinc/06/60/04/563066004.db2.gz XWQVWVJLTQJJOI-ZRDIBKRKSA-N 0 3 456.630 5.869 1 30 JKEFHN N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CCNCCF)C(=O)Nc2cc(Cl)nc(Cl)c2)CC3)c1 ZINC000028650015 563073730 /nfs/dbraw/zinc/07/37/30/563073730.db2.gz PYMMJBIDAKHWTG-MFSJNOQSSA-N 0 3 490.410 5.163 1 30 JKEFHN N#Cc1ncc(C2=CC[C@H](N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1 ZINC000028650287 563073807 /nfs/dbraw/zinc/07/38/07/563073807.db2.gz JRLCWYOCLPIHDA-SFHVURJKSA-N 0 3 474.005 5.373 1 30 JKEFHN CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(CC)S(=O)(=O)c2cccs2)c1 ZINC000028764258 563078570 /nfs/dbraw/zinc/07/85/70/563078570.db2.gz YTCFMFOUOBTSDI-CSKARUKUSA-N 0 3 488.719 5.265 1 30 JKEFHN CN1CCN(Cc2ccccc2-c2cc3c(ncc(C#N)c3Nc3ccc4[nH]ccc4c3)s2)CC1 ZINC000029046443 563092421 /nfs/dbraw/zinc/09/24/21/563092421.db2.gz FJNYEBCXQFBYTD-UHFFFAOYSA-N 0 3 478.625 5.807 1 30 JKEFHN CCN(CC)CC#CCCCC1(C(O)(c2ccccc2)c2ccccc2)SCCCS1 ZINC000029328183 563100501 /nfs/dbraw/zinc/10/05/01/563100501.db2.gz LJRVAQPGSKBHBP-UHFFFAOYSA-N 0 3 453.717 6.004 1 30 JKEFHN COc1ccc([C@@](C#N)(CC#CCN(C)Cc2c3ccccc3cc3ccccc32)C(C)C)cc1OC ZINC000029411461 563103331 /nfs/dbraw/zinc/10/33/31/563103331.db2.gz BARLBUQOAJUJJU-MGBGTMOVSA-N 0 3 490.647 6.953 1 30 JKEFHN O=C1CC[C@@]2(Cc3ccccc3)Cc3cc(O)ccc3C2=C1c1ccc(OCCN2CCCCC2)cc1 ZINC000034633821 563114213 /nfs/dbraw/zinc/11/42/13/563114213.db2.gz GFKGHNYRKPBMSP-MGBGTMOVSA-N 0 3 493.647 6.316 1 30 JKEFHN CN(C)CCOc1ccc(C2=C3c4ccc(O)cc4C[C@]3(Cc3ccccc3)CCC2=O)cc1 ZINC000034633828 563114227 /nfs/dbraw/zinc/11/42/27/563114227.db2.gz IAUSPZCQVJGJQM-SSEXGKCCSA-N 0 3 453.582 5.392 1 30 JKEFHN CN(C)CCOc1ccc(C2=C3c4ccc(O)cc4C[C@@]3(Cc3ccccc3)CCC2=O)cc1 ZINC000034633829 563114255 /nfs/dbraw/zinc/11/42/55/563114255.db2.gz IAUSPZCQVJGJQM-PMERELPUSA-N 0 3 453.582 5.392 1 30 JKEFHN N#Cc1ccc2[nH]c(C(c3ccc(-c4cccc(C#N)c4)cc3)=C3CCN(CC4CC4)CC3)nc2c1 ZINC000038157860 563132948 /nfs/dbraw/zinc/13/29/48/563132948.db2.gz YVBICYBCKCZIJK-UHFFFAOYSA-N 0 3 469.592 6.281 1 30 JKEFHN O/N=C/C1(c2ccccc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl ZINC000040395381 563139171 /nfs/dbraw/zinc/13/91/71/563139171.db2.gz DPBZECHCFPGDRS-OCXZUEBJSA-N 0 3 465.424 7.108 1 30 JKEFHN C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000040420543 563141312 /nfs/dbraw/zinc/14/13/12/563141312.db2.gz AJENICWBDVLDBL-OUWJTFHASA-N 0 3 465.722 6.955 1 30 JKEFHN Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1ccc(OCCCN2CCN(C)CC2)cc1 ZINC000040955128 563160703 /nfs/dbraw/zinc/16/07/03/563160703.db2.gz REVNTLJVVFYWNE-UHFFFAOYSA-N 0 3 480.616 5.170 1 30 JKEFHN C[C@@H](O[C@H]1CN2C(=O)[C@@H](N)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000043168857 563168055 /nfs/dbraw/zinc/16/80/55/563168055.db2.gz AAMSRIRJJDBNAA-FXVNIEKYSA-N 0 3 490.419 5.035 1 30 JKEFHN CCCCCCCCCC(=O)Oc1ccc2nc3c4c(ccc3[N+](=O)[O-])n(CCN(C)C)[nH]c4c2c1 ZINC000043393860 563169727 /nfs/dbraw/zinc/16/97/27/563169727.db2.gz QZGWBYKTVXJCIQ-UHFFFAOYSA-N 0 3 493.608 6.187 1 30 JKEFHN CCCCCCC[C@@H]1CCc2cccc3c(CCN4CCN(c5cc(C)ccn5)CC4)c(C)n1c32 ZINC000043946861 563171428 /nfs/dbraw/zinc/17/14/28/563171428.db2.gz FPIUMCLGIRRCOE-HHHXNRCGSA-N 0 3 472.721 6.866 1 30 JKEFHN N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)Nc3ccnc4ccccc43)CC1)C2 ZINC000045202584 563178848 /nfs/dbraw/zinc/17/88/48/563178848.db2.gz UTABQTNXXKDGMG-UHFFFAOYSA-N 0 3 453.590 5.235 1 30 JKEFHN Fc1cccc(COc2ccc(Nc3ncnc4sc(C#CCNC5CCC5)cc43)cc2Cl)c1 ZINC000045228109 563180300 /nfs/dbraw/zinc/18/03/00/563180300.db2.gz XBLHOXVQNKEROU-UHFFFAOYSA-N 0 3 493.007 6.300 1 30 JKEFHN CCOC(=O)Cc1csc(N=NC2C[C@H](c3ccc(C)cc3)N[C@@H](c3ccc(C)cc3)[C@@H]2C)n1 ZINC000045262014 563183366 /nfs/dbraw/zinc/18/33/66/563183366.db2.gz NANRMOWBBQSVHP-VIIIDLOCSA-N 0 3 476.646 5.745 1 30 JKEFHN COc1ccc(/C=N/OC[C@@H](CN2CCCCC2)OC(=O)c2ccccc2)cc1OC1CCCC1 ZINC000045298943 563185305 /nfs/dbraw/zinc/18/53/05/563185305.db2.gz IVZPMNSHGZWKFR-LBYSXPAKSA-N 0 3 480.605 5.079 1 30 JKEFHN Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1ccccc1OCCN1CCCC1 ZINC000045321300 563188062 /nfs/dbraw/zinc/18/80/62/563188062.db2.gz DDVKURVSLBGSOS-CMDGGOBGSA-N 0 3 463.585 6.132 1 30 JKEFHN Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/CCN1CCN(c2ccccc2)CC1 ZINC000045375352 563194204 /nfs/dbraw/zinc/19/42/04/563194204.db2.gz BDJSJCPWFZBQRA-FNORWQNLSA-N 0 3 462.601 5.712 1 30 JKEFHN Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1cccc(CN2CCN(C)CC2)c1 ZINC000049089374 563201899 /nfs/dbraw/zinc/20/18/99/563201899.db2.gz JMBOYLIMLIXSDW-VOTSOKGWSA-N 0 3 462.601 5.404 1 30 JKEFHN Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1ccc(CN2CCN(C)CC2)cc1 ZINC000049089396 563201922 /nfs/dbraw/zinc/20/19/22/563201922.db2.gz UJYYVUFESIJSEY-BQYQJAHWSA-N 0 3 462.601 5.404 1 30 JKEFHN C=C(C)[C@@H]1CC[C@]2(C3C=CC(=O)O3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049781324 563203600 /nfs/dbraw/zinc/20/36/00/563203600.db2.gz QGJJRNGAADQWML-ASYSZJHFSA-N 0 3 494.760 7.487 1 30 JKEFHN CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccccc1)c1cc(C#N)nc2ccc(OC)cc21 ZINC000059686670 563209146 /nfs/dbraw/zinc/20/91/46/563209146.db2.gz RFBHOAIOQDBIPO-VNGIZZMUSA-N 0 3 455.558 5.134 1 30 JKEFHN CCCCCCCC[N+](C)(C)CCCCOc1cc([O-])c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O ZINC000095560846 717138814 /nfs/dbraw/zinc/13/88/14/717138814.db2.gz MIYPMLQTNNTBLW-UHFFFAOYSA-O 0 3 482.641 5.778 1 30 JKEFHN CCCCC[C@H](/C=C/C(=O)CCc1ccc(O)c(OC)c1)Cc1cc(C[NH2+]CC)c([O-])c(OC)c1 ZINC000085597112 291580676 /nfs/dbraw/zinc/58/06/76/291580676.db2.gz CGFABFMSKMSXOE-QYFOZDBKSA-N 0 3 483.649 5.722 1 30 biogenic,in-vitro JKEFHN CN(C)CCN(C(=O)Nc1ccc(C(F)(F)F)c(F)c1)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000000595363 562918275 /nfs/dbraw/zinc/91/82/75/562918275.db2.gz 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CCCCCCCCn1cc2c3c1cccc3[C@H]1C[C@@H](C(=O)NC3CCCCC3)CN(C)[C@@H]1C2 ZINC000043426967 563169948 /nfs/dbraw/zinc/16/99/48/563169948.db2.gz WIQKPGRQNPLWGC-KODFZCBSSA-N 0 3 463.710 6.411 1 30 JKEFHN CCCCCCCCCCCCCCCCNc1ccc(C=NNC(=N)NCc2ccccc2)cc1 ZINC000043705799 563170946 /nfs/dbraw/zinc/17/09/46/563170946.db2.gz GKTXSDFDOHBOGL-LSWMGQQCSA-N 0 3 491.768 8.018 1 30 JKEFHN Fc1cccc(COc2ccc(Nc3ncnc4sc(C#C[C@H]5CCCCN5)cc43)cc2Cl)c1 ZINC000045167732 563173313 /nfs/dbraw/zinc/17/33/13/563173313.db2.gz UAEMWPZDQUTZQF-LJQANCHMSA-N 0 3 493.007 6.300 1 30 JKEFHN Fc1cccc(COc2ccc(Nc3ncnc4sc(C#C[C@@H]5CCCCN5)cc43)cc2Cl)c1 ZINC000045167730 563173315 /nfs/dbraw/zinc/17/33/15/563173315.db2.gz UAEMWPZDQUTZQF-IBGZPJMESA-N 0 3 493.007 6.300 1 30 JKEFHN N#Cc1ccc(NC(=NC2CC[NH+](Cc3ccccc3)CC2)Nc2ccccc2Cl)c([O-])c1 ZINC000045187472 563174460 /nfs/dbraw/zinc/17/44/60/563174460.db2.gz AZSIWXUMYCGBIW-UHFFFAOYSA-N 0 3 459.981 5.271 1 30 JKEFHN N#Cc1ccc2c(c1)CN(CCC1CCC(NC(=O)c3cc4ccccc4cc3N)CC1)CC2 ZINC000045187583 563174476 /nfs/dbraw/zinc/17/44/76/563174476.db2.gz KLMROBSZKGQFEB-UHFFFAOYSA-N 0 3 452.602 5.031 1 30 JKEFHN C=Cc1ccccc1C1(O)CCN(CCCCNC(=O)c2ccc(-c3ccc(C#N)cc3)cc2)CC1 ZINC000045192391 563176276 /nfs/dbraw/zinc/17/62/76/563176276.db2.gz RTUGJIDCAKQWQS-UHFFFAOYSA-N 0 3 479.624 5.362 1 30 JKEFHN Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1cccc(OCCN2CCCC2)c1 ZINC000045245644 563181776 /nfs/dbraw/zinc/18/17/76/563181776.db2.gz IWZNOWDHBWUZLK-BQYQJAHWSA-N 0 3 463.585 6.132 1 30 JKEFHN Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1cc2cc(CN3CCCCC3)ccc2s1 ZINC000045256196 563182692 /nfs/dbraw/zinc/18/26/92/563182692.db2.gz ZDISSWUDAVTQSK-UHFFFAOYSA-N 0 3 477.637 7.354 1 30 JKEFHN CC(C)c1ccc(NC(=O)c2cccc(CN3CCCN(Cc4cccc(C#N)c4)CC3)c2)cc1 ZINC000045334435 563189461 /nfs/dbraw/zinc/18/94/61/563189461.db2.gz CIBISGITUNWBSU-UHFFFAOYSA-N 0 3 466.629 5.642 1 30 JKEFHN CCN(CC)CCOc1ccc2c(c1)C(=O)/C(=C/c1ccc(CN(C)Cc3ccccc3)cc1)C2 ZINC000045358026 563192684 /nfs/dbraw/zinc/19/26/84/563192684.db2.gz 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1 30 JKEFHN CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)c1cccs1)c1ccccc1 ZINC000045386056 563194492 /nfs/dbraw/zinc/19/44/92/563194492.db2.gz SSRKNCDKTZOVPB-CUYJMHBOSA-N 0 3 483.655 5.711 1 30 JKEFHN Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1ccccc1CN1CCN(C)CC1 ZINC000049034727 563198556 /nfs/dbraw/zinc/19/85/56/563198556.db2.gz GJIHZDZOVHMYJS-BQYQJAHWSA-N 0 3 462.601 5.404 1 30 JKEFHN Cc1ccc2[nH]c(-c3ccc(C=CC(=O)NC4CCN(Cc5ccccc5)CC4)cc3)nc2c1 ZINC000051028170 563204766 /nfs/dbraw/zinc/20/47/66/563204766.db2.gz OXJIFDHHGHKRSG-UVTDQMKNSA-N 0 3 450.586 6.173 1 30 JKEFHN Cc1ccc2nc(-c3ccc(C=CC(=O)NC4CCN(Cc5ccccc5)CC4)cc3)[nH]c2c1 ZINC000051028170 563204767 /nfs/dbraw/zinc/20/47/67/563204767.db2.gz OXJIFDHHGHKRSG-UVTDQMKNSA-N 0 3 450.586 6.173 1 30 JKEFHN Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccccc3)CC2)ncc1Br ZINC000053294109 563205585 /nfs/dbraw/zinc/20/55/85/563205585.db2.gz UFZKXRFAXDLHOV-UHFFFAOYSA-N 0 3 492.421 5.596 1 30 JKEFHN 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460.599 5.127 1 30 JKEFHN N#Cc1ccc(C2=CC[C@H](N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1 ZINC000028650267 563073773 /nfs/dbraw/zinc/07/37/73/563073773.db2.gz OKAMPOAKKCFXPX-IBGZPJMESA-N 0 3 473.017 5.978 1 30 JKEFHN CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)Cc2cccs2)c1 ZINC000028765346 563078611 /nfs/dbraw/zinc/07/86/11/563078611.db2.gz PFXWEANFKZMMHE-VQHVLOKHSA-N 0 3 488.719 5.016 1 30 JKEFHN N#Cc1ccc(Nc2ccc3c(c2)C(=CNc2ccc(C[NH+]4CCCCC4)cc2)C(=O)[N-]C3=O)cc1 ZINC000029049183 563092765 /nfs/dbraw/zinc/09/27/65/563092765.db2.gz UURMTQDDSATVND-IMRQLAEWSA-N 0 3 477.568 5.011 1 30 JKEFHN N#Cc1ccccc1Nc1ccc2c(c1)C(=CNc1ccc(C[NH+]3CCCCC3)cc1)C(=O)[N-]C2=O ZINC000029049302 563092857 /nfs/dbraw/zinc/09/28/57/563092857.db2.gz WUFWXEAREHVTSF-ITYLOYPMSA-N 0 3 477.568 5.011 1 30 JKEFHN CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2C=C(O)NC(=N)NCCCSC)cc1 ZINC000029129141 563096563 /nfs/dbraw/zinc/09/65/63/563096563.db2.gz LKJDBYNCRGUHRD-UHFFFAOYSA-N 0 3 499.080 5.448 1 30 JKEFHN COc1ccc([C@](C#N)(CC#CCN(C)CC2c3ccccc3-c3ccccc32)C(C)C)cc1OC ZINC000029408982 563102993 /nfs/dbraw/zinc/10/29/93/563102993.db2.gz SGCGOFLHXMRAON-YTTGMZPUSA-N 0 3 478.636 6.259 1 30 JKEFHN CN(C)CCOc1cccc(N2c3ccccc3/C(=N\c3cccc(C(F)(F)F)c3)C2=O)c1 ZINC000036185062 563123830 /nfs/dbraw/zinc/12/38/30/563123830.db2.gz NHMZBFDXHUGWJQ-BYNJWEBRSA-N 0 3 453.464 5.445 1 30 JKEFHN C[C@@H](O[C@H]1CC[C@@H](NCC(N)=O)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000036330254 563125875 /nfs/dbraw/zinc/12/58/75/563125875.db2.gz BNZXSKJMIPTBKX-FRIZENJKSA-N 0 3 492.435 5.331 1 30 JKEFHN CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)NCCN(C)C)NC(=O)C(C)(C)C ZINC000038156698 563132710 /nfs/dbraw/zinc/13/27/10/563132710.db2.gz UAJCZBPGGHQBNM-QKTRXYFASA-N 0 3 497.765 5.423 1 30 JKEFHN N=C(CCCCCCCCCCCCC(=N)NOC(=O)c1ccccc1)NOC(=O)c1ccccc1 ZINC000040934091 563157186 /nfs/dbraw/zinc/15/71/86/563157186.db2.gz OIBLORYNYXLOQH-UHFFFAOYSA-N 0 3 494.636 6.136 1 30 JKEFHN 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