smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)CCNC(c2ccccc2)c2ccccc2)CC1 ZINC000013833154 563000215 /nfs/dbraw/zinc/00/02/15/563000215.db2.gz YKSPIJQUDAXYIS-AREMUKBSSA-N 0 3 453.590 3.868 1 30 JHEFHN COc1cccc(C(=O)Nc2ccc(-c3ccc(-c4ccccc4)n3CC(=O)[N-]C(N)=[NH2+])cc2)c1 ZINC000029040180 563091342 /nfs/dbraw/zinc/09/13/42/563091342.db2.gz MDOSRCPRSHWNNO-UHFFFAOYSA-N 0 3 467.529 3.883 1 30 JHEFHN O=C(NO)[C@H](Cc1cccc(Oc2ccccc2)c1)C(=O)NC1CCN(Cc2ccccc2)CC1 ZINC000035276015 563119900 /nfs/dbraw/zinc/11/99/00/563119900.db2.gz GSGBEYZGSGCHBM-AREMUKBSSA-N 0 3 473.573 3.924 1 30 JHEFHN CN1CCC[C@@H](Oc2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)C1 ZINC000013676352 562983359 /nfs/dbraw/zinc/98/33/59/562983359.db2.gz NWEIXEOPBCOVDD-RUZDIDTESA-N 0 3 474.605 3.899 1 30 JHEFHN N[C@@H](CC(=O)N1CCc2c(c(C(F)(F)F)nn2CC(F)(F)F)C1)Cc1cc(F)ccc1F ZINC000014948938 563006981 /nfs/dbraw/zinc/00/69/81/563006981.db2.gz QUTYSRGNWJBZBW-GFCCVEGCSA-N 0 3 470.364 3.587 1 30 JHEFHN CN1CCN(CCCOc2ccccc2Nc2nc(C#N)nc3c2ncn3C2CCCC2)CC1 ZINC000022932248 563018450 /nfs/dbraw/zinc/01/84/50/563018450.db2.gz VWGLHPDSAYQVRM-UHFFFAOYSA-N 0 3 460.586 3.573 1 30 in-vitro JHEFHN N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@H]1CC(F)(F)F)Cc1cc(F)c(F)cc1F ZINC000036311004 563125670 /nfs/dbraw/zinc/12/56/70/563125670.db2.gz VZCRKITZXZKETR-NOZJJQNGSA-N 0 3 489.342 3.510 1 30 JHEFHN CCCN1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1 ZINC000036351984 563127206 /nfs/dbraw/zinc/12/72/06/563127206.db2.gz ADROOOBIKREWPX-UHFFFAOYSA-N 0 3 490.604 3.992 1 30 JHEFHN N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CCN2CC[C@@H](O)C2)C(=O)NC2CCCCC2)CC3)c1 ZINC000028649841 563073665 /nfs/dbraw/zinc/07/36/65/563073665.db2.gz CEJXTXWESVRIDW-YEEIMHOPSA-N 0 3 450.627 3.779 1 30 JHEFHN CCC[NH+]1CCC(CNC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)(C(=O)N[O-])CC1 ZINC000036351976 563127160 /nfs/dbraw/zinc/12/71/60/563127160.db2.gz GTCRWKBEGBSXDD-UHFFFAOYSA-N 0 3 490.604 3.850 1 30 JHEFHN CCN(CC)CCN1c2cc(Cl)cc(C#CCO)c2[C@](O)(c2ccc3ccccc3c2)C1=O ZINC000013471147 562965540 /nfs/dbraw/zinc/96/55/40/562965540.db2.gz LRHVZVGXCWUXPU-HHHXNRCGSA-N 0 3 462.977 3.761 1 30 JHEFHN COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c5cc(C#N)ccc5sc4c3=O)C[C@@H]21 ZINC000013807870 562995402 /nfs/dbraw/zinc/99/54/02/562995402.db2.gz QVUBNAGFZOXDDD-OXJNMPFZSA-N 0 3 472.570 3.859 1 30 JHEFHN N#Cc1cc(F)ccc1C1CCN(CCCNC(=O)C2=CNC(=O)N[C@@H]2c2ccc(F)c(F)c2)CC1 ZINC000013809173 562995699 /nfs/dbraw/zinc/99/56/99/562995699.db2.gz KFFBTOAYJRDMAT-XMMPIXPASA-N 0 3 497.521 3.599 1 30 JHEFHN COc1ccc(C)c(Nc2c(C#N)cnc3cc4[nH]c(NCCN5CCOCC5)nc4cc32)c1 ZINC000013818539 562997026 /nfs/dbraw/zinc/99/70/26/562997026.db2.gz WPYJUTQUGYKHKX-UHFFFAOYSA-N 0 3 457.538 3.788 1 30 JHEFHN CCO/N=C(/c1ccc(F)c(F)c1)c1ccc(CN2CCC3(CC2)OCc2cc(=O)n(C)cc23)cn1 ZINC000045322568 563188574 /nfs/dbraw/zinc/18/85/74/563188574.db2.gz DGQYAOWRSYHPCE-ZXPTYKNPSA-N 0 3 494.542 3.869 1 30 JHEFHN N#CNC(=NCCCOc1cccc(CN2CCCCC2)c1)NCCCNc1ccccc1[N+](=O)[O-] ZINC000013456516 562965210 /nfs/dbraw/zinc/96/52/10/562965210.db2.gz UYPMZYWVHNCDNY-UHFFFAOYSA-N 0 3 493.612 3.868 1 30 JHEFHN N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CCN2CC[C@@H](O)C2)C(=O)Nc2ccc4c(c2)OCO4)CC3)c1 ZINC000028649833 563073637 /nfs/dbraw/zinc/07/36/37/563073637.db2.gz HNKGQFCSTNCCEX-BBFADADBSA-N 0 3 488.588 3.698 1 30 JHEFHN Cc1ccc(S(=O)(=O)n2cc3c4c2C(=O)C(NCCc2c[nH]c5ccccc25)=CC4=NCC3)cc1 ZINC000028895580 563085705 /nfs/dbraw/zinc/08/57/05/563085705.db2.gz DDIOUTKBVWFWIF-UHFFFAOYSA-N 0 3 484.581 3.773 1 30 JHEFHN C=CCN(CCCN1CCc2cc(OC)c(OC)cc2CC1=O)CCc1ccc(OC)c(OC)c1 ZINC000029313364 563099884 /nfs/dbraw/zinc/09/98/84/563099884.db2.gz RVZJIUQJCGMUJU-UHFFFAOYSA-N 0 3 482.621 3.769 1 30 JHEFHN Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/CCN1CCC(NS(C)(=O)=O)CC1 ZINC000045351831 563191922 /nfs/dbraw/zinc/19/19/22/563191922.db2.gz XTCHBPCWJUSYFA-HWKANZROSA-N 0 3 478.622 3.904 1 30 JHEFHN CC1=C(C(=O)NCCCN2CCC(c3ccccc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1 ZINC000013809163 562995701 /nfs/dbraw/zinc/99/57/01/562995701.db2.gz WWSQNSZOZLXYNN-RUZDIDTESA-N 0 3 493.558 3.850 1 30 JHEFHN N#Cc1cccc(NC(=O)N(CCN2CC[C@@H](O)C2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)c1 ZINC000028649951 563073816 /nfs/dbraw/zinc/07/38/16/563073816.db2.gz JJGWCKOXSNTSOU-HDEUIXPWSA-N 0 3 469.589 3.841 1 30 JHEFHN CCNC1(C(N)=O)CCN(c2cnc(-c3ccc(Cl)cc3)c(-c3ccc(C#N)cc3)n2)CC1 ZINC000040972950 563161425 /nfs/dbraw/zinc/16/14/25/563161425.db2.gz WISKPMADFGRBHA-UHFFFAOYSA-N 0 3 460.969 3.769 1 30 JHEFHN N#CC(C(=O)C(=NNc1nc(=S)[nH]n1N)[C@@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000005722397 562934665 /nfs/dbraw/zinc/93/46/65/562934665.db2.gz JGSXQIPIMRJNPJ-PZATZFLDSA-N 0 3 485.360 3.539 1 30 JHEFHN COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cccc(C#N)c54)c3=O)C[C@@H]21 ZINC000013807885 562995438 /nfs/dbraw/zinc/99/54/38/562995438.db2.gz YXDRSHNCFCDNEE-QFBILLFUSA-N 0 3 472.570 3.859 1 30 JHEFHN COc1ccc(S(=O)(=O)N(Cc2ccc(CN(C)C)cc2)c2c(C)cccc2C(=O)NO)cc1 ZINC000026751530 563035258 /nfs/dbraw/zinc/03/52/58/563035258.db2.gz LYVGWVHFXOYMDJ-UHFFFAOYSA-N 0 3 483.590 3.580 1 30 JHEFHN Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(C)(C)C)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000028979372 563090365 /nfs/dbraw/zinc/09/03/65/563090365.db2.gz VMOZPKFTEJFSFL-UKILVPOCSA-N 0 3 490.604 3.846 1 30 JHEFHN N#CNC(=NCCCCOc1cccc(CN2CCCCC2)c1)NCCCNC(=O)c1ccccc1 ZINC000013456573 562965257 /nfs/dbraw/zinc/96/52/57/562965257.db2.gz DTFNZJNFUAPOAD-UHFFFAOYSA-N 0 3 490.652 3.668 1 30 JHEFHN O=C(NO)[C@@H](Cc1cccc(Oc2ccccc2)c1)C(=O)N[C@H]1CCN(Cc2ccccc2)C1 ZINC000035271723 563119703 /nfs/dbraw/zinc/11/97/03/563119703.db2.gz CJALLFWSUFRIGC-DHLKQENFSA-N 0 3 459.546 3.534 1 30 JHEFHN N#CC(C(=O)C(=NNc1nc(=S)[nH]n1N)[C@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000005722395 562934628 /nfs/dbraw/zinc/93/46/28/562934628.db2.gz JGSXQIPIMRJNPJ-HCLDHDOJSA-N 0 3 485.360 3.539 1 30 JHEFHN Cn1cnc2c1cc(-c1ccc(OCCCN3CCN(C)CC3)c(C(F)(F)F)c1)nc2C#N ZINC000058538233 563206969 /nfs/dbraw/zinc/20/69/69/563206969.db2.gz RAOWCBOEDQCALX-UHFFFAOYSA-N 0 3 458.488 3.542 1 30 JHEFHN C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CCO)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022033848 563016748 /nfs/dbraw/zinc/01/67/48/563016748.db2.gz JFQRQSMATKRWQP-UMTXDNHDSA-N 0 3 465.638 3.820 1 30 JHEFHN COc1cc(/C=N\c2cc3cccc4c3c(c2)C(=O)N(CCN(C)C)C4=O)cc(OC)c1OC ZINC000028712268 563076854 /nfs/dbraw/zinc/07/68/54/563076854.db2.gz ZJFPFDBFRNKQKN-DICXZTSXSA-N 0 3 461.518 3.774 1 30 JHEFHN NC(=S)NN=C(CCN1CCCC1)C[C@H](c1ccccc1)C1C(=O)O[C@@H]2CCCC=C2C1=O ZINC000033493296 563110627 /nfs/dbraw/zinc/11/06/27/563110627.db2.gz ZKWYVCDYODDQID-HEKZSSHOSA-N 0 3 468.623 3.683 1 30 JHEFHN O=C(NO)[C@@H](Cc1cccc(Oc2ccccc2)c1)C(=O)NC1CCN(Cc2ccccc2)CC1 ZINC000035276022 563119973 /nfs/dbraw/zinc/11/99/73/563119973.db2.gz GSGBEYZGSGCHBM-SANMLTNESA-N 0 3 473.573 3.924 1 30 JHEFHN Cc1cc(-n2ccc(N3CCNC3=O)n2)c2c(n1)N(c1ccc(C#N)cc1C(F)(F)F)CC2 ZINC000038360301 563134077 /nfs/dbraw/zinc/13/40/77/563134077.db2.gz XPFMBALMCILRQA-UHFFFAOYSA-N 0 3 453.428 3.690 1 30 JHEFHN CN1CCC(C)(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1 ZINC000013676376 562983331 /nfs/dbraw/zinc/98/33/31/562983331.db2.gz NXSZCSJUPBDVTG-UHFFFAOYSA-N 0 3 479.650 3.866 1 30 JHEFHN N#Cc1ncc(C(=O)N[C@H](Cc2ccccn2)CN2CCCC2)c(NCC2CCC3(CC3)CC2)n1 ZINC000040380597 563137697 /nfs/dbraw/zinc/13/76/97/563137697.db2.gz FQIORMPHDPHLKL-JOCHJYFZSA-N 0 3 473.625 3.562 1 30 JHEFHN N#Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N[C@@H]3CCN(CC4CCCCC4)C3)c2)c1 ZINC000045322163 563188411 /nfs/dbraw/zinc/18/84/11/563188411.db2.gz OKTYMTYATHKOHQ-HSZRJFAPSA-N 0 3 466.607 3.743 1 30 JHEFHN CN1CCC(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1 ZINC000013676370 562983329 /nfs/dbraw/zinc/98/33/29/562983329.db2.gz LMNJIWUQNVZFKE-UHFFFAOYSA-N 0 3 465.623 3.692 1 30 JHEFHN COc1ccc2c(c1)/C(=N\OCCN1CCCCC1)c1c-2c(N2CCNCC2)nc2ccccc12 ZINC000029056672 563093629 /nfs/dbraw/zinc/09/36/29/563093629.db2.gz XBOLAXKZIMALDV-TVKQRKNISA-N 0 3 471.605 3.888 1 30 JHEFHN NC(=S)NN=C(CCN1CCCC1)C[C@@H](c1ccccc1)C1C(=O)O[C@@H]2CCCC=C2C1=O ZINC000033493298 563110619 /nfs/dbraw/zinc/11/06/19/563110619.db2.gz ZKWYVCDYODDQID-XOYCXUACSA-N 0 3 468.623 3.683 1 30 JHEFHN O=C1CC[C@@]2(NCC#Cc3ccc(Cl)cc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 ZINC000045285250 563183784 /nfs/dbraw/zinc/18/37/84/563183784.db2.gz AJQMWPWKTSOHEA-ZLPBPMGLSA-N 0 3 489.015 3.828 1 30 JHEFHN CN1CCC[C@H](Oc2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)C1 ZINC000013676354 562983339 /nfs/dbraw/zinc/98/33/39/562983339.db2.gz NWEIXEOPBCOVDD-VWLOTQADSA-N 0 3 474.605 3.899 1 30 JHEFHN CN1CCC[C@H]1COc1ccc(-c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)cc1 ZINC000013676356 562983352 /nfs/dbraw/zinc/98/33/52/562983352.db2.gz FSDBGHFCFNNHLR-DEOSSOPVSA-N 0 3 474.605 3.899 1 30 JHEFHN CCN1CCN(CCCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1 ZINC000058538351 563207053 /nfs/dbraw/zinc/20/70/53/563207053.db2.gz WRILSUPEKWTWKI-UHFFFAOYSA-N 0 3 472.515 3.932 1 30 JHEFHN Cc1cc(COc2ccc(NC(=O)[C@H]3C[N@H+](CC4CC4)CC[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1 ZINC000013587729 562977297 /nfs/dbraw/zinc/97/72/97/562977297.db2.gz HMHMTFRLVFSEQY-DQEYMECFSA-N 0 3 488.588 3.914 1 30 JHEFHN Cc1cc(COc2ccc(NC(=O)[C@H]3C[N@@H+](CC4CC4)CC[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1 ZINC000013587729 562977298 /nfs/dbraw/zinc/97/72/98/562977298.db2.gz HMHMTFRLVFSEQY-DQEYMECFSA-N 0 3 488.588 3.914 1 30 JHEFHN C#CCOc1ccccc1CN1CC[C@H](N2CCc3cc(NC(=O)c4cc(C)on4)ccc32)C1 ZINC000045196188 563177860 /nfs/dbraw/zinc/17/78/60/563177860.db2.gz PWBCVIIZEUCZTE-QHCPKHFHSA-N 0 3 456.546 3.884 1 30 JHEFHN COc1cc2c(cc1OCCCN1CCN(C)CC1)ncc(C#N)c2Nc1nc2ccccc2[nH]1 ZINC000040975071 581099371 /nfs/dbraw/zinc/09/93/71/581099371.db2.gz DHGVOMBTMBBIFA-UHFFFAOYSA-N 0 3 471.565 3.751 1 30 JHEFHN CN1CCC(Oc2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)CC1 ZINC000013676344 562983324 /nfs/dbraw/zinc/98/33/24/562983324.db2.gz BWFJISBMXNYRDL-UHFFFAOYSA-N 0 3 474.605 3.899 1 30 JHEFHN COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N=C(N)NCCN1CCCC1 ZINC000036284525 563125166 /nfs/dbraw/zinc/12/51/66/563125166.db2.gz FUPXKXQKQTUFIK-UHFFFAOYSA-N 0 3 491.405 3.522 1 30 JHEFHN CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCC/C(=C\c2ccc(OCCN(C)C)cc2)C3=O)C(=O)O1 ZINC000040577055 563146578 /nfs/dbraw/zinc/14/65/78/563146578.db2.gz GQGKNLJGWSBTNY-DIXABZHVSA-N 0 3 491.588 3.691 1 30 JHEFHN CN(C)CCCNC(=O)C=CC(=O)Cc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 ZINC000040867237 563151283 /nfs/dbraw/zinc/15/12/83/563151283.db2.gz YVUDJQPCWZYLTL-CSKARUKUSA-N 0 3 496.409 3.872 1 30 JHEFHN CCCCCN1CCC[C@@H]1CNS(=O)(=O)c1cccc(C(=O)Nc2cccc(C#N)c2)c1 ZINC000045321975 563188309 /nfs/dbraw/zinc/18/83/09/563188309.db2.gz BRSNZZLUFJQHHO-JOCHJYFZSA-N 0 3 454.596 3.743 1 30 JHEFHN CCN(CC)CCN1c2cc(C#CCO)cc(Cl)c2[C@](O)(c2ccc3ccccc3c2)C1=O ZINC000013471152 562965447 /nfs/dbraw/zinc/96/54/47/562965447.db2.gz OHRYZRDOLHVZQW-HHHXNRCGSA-N 0 3 462.977 3.761 1 30 JHEFHN Cc1cc(Cc2ccc(C(=O)N[C@@H]3CN(CC(C)(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000028821951 563080873 /nfs/dbraw/zinc/08/08/73/563080873.db2.gz KEGZCMGJDRKBBL-UKILVPOCSA-N 0 3 474.605 3.716 1 30 JHEFHN COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c5cccc(C#N)c5sc4c3=O)C[C@@H]21 ZINC000013807891 562995419 /nfs/dbraw/zinc/99/54/19/562995419.db2.gz QTWYCMUXHLMHPF-OXJNMPFZSA-N 0 3 472.570 3.859 1 30 JHEFHN O=C1C(=Cc2ccccc2Cl)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 ZINC000040709724 563147574 /nfs/dbraw/zinc/14/75/74/563147574.db2.gz ORUZWURAIWMMFE-XSFLKHCWSA-N 0 3 463.961 3.872 1 30 JHEFHN CN(C)CCN1C(=O)c2cccc3c(N4CCN(C/C=C/c5ccc(C#N)cc5)CC4)ccc(c32)C1=O ZINC000045257828 563182879 /nfs/dbraw/zinc/18/28/79/563182879.db2.gz CAQWFNYRKVCDBU-SNAWJCMRSA-N 0 3 493.611 3.704 1 30 JHEFHN CCO/N=C(/c1ccc(F)c(F)c1)c1ccc(CN2CCC3(CC2)OCc2cn(C)c(=O)cc23)cn1 ZINC000045324362 563189186 /nfs/dbraw/zinc/18/91/86/563189186.db2.gz FPPIDMVDDSIXTQ-ZXPTYKNPSA-N 0 3 494.542 3.869 1 30 JHEFHN Cc1ncccc1[C@H](C#N)N1CCN(C(=O)CCNC(c2ccccc2)c2ccccc2)CC1 ZINC000013833155 563000246 /nfs/dbraw/zinc/00/02/46/563000246.db2.gz YKSPIJQUDAXYIS-SANMLTNESA-N 0 3 453.590 3.868 1 30 JHEFHN N#CNC(=NCCCCOc1cccc(CN2CCCCC2)c1)NCCNc1ccccc1[N+](=O)[O-] ZINC000013456519 562965195 /nfs/dbraw/zinc/96/51/95/562965195.db2.gz QOQBOCBKCFBTQX-UHFFFAOYSA-N 0 3 493.612 3.868 1 30 JHEFHN CC1S/C(=N/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)N(c2ccc(Br)cc2)C1=O ZINC000028651652 563073947 /nfs/dbraw/zinc/07/39/47/563073947.db2.gz IEQCCUAYLPZHBU-IHKIULADSA-N 0 3 474.296 3.538 1 30 JHEFHN CC(C)N1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(C#N)c2)CC1 ZINC000029042500 563091872 /nfs/dbraw/zinc/09/18/72/563091872.db2.gz RLVHHMUTZQQOFZ-UHFFFAOYSA-N 0 3 454.578 3.981 1 30 JHEFHN CCN1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1 ZINC000034312332 563113110 /nfs/dbraw/zinc/11/31/10/563113110.db2.gz RBUVXLALMRWKQA-UHFFFAOYSA-N 0 3 476.577 3.602 1 30 JHEFHN N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@@H]1CC(F)(F)F)Cc1cc(F)c(F)cc1F ZINC000036311002 563125685 /nfs/dbraw/zinc/12/56/85/563125685.db2.gz VZCRKITZXZKETR-RNCFNFMXSA-N 0 3 489.342 3.510 1 30 JHEFHN N#CNC(=NCCCCNC(=O)c1ccccc1)NCCCOc1cccc(CN2CCCCC2)c1 ZINC000013456579 562965232 /nfs/dbraw/zinc/96/52/32/562965232.db2.gz KRSJWHDWKQGTFW-UHFFFAOYSA-N 0 3 490.652 3.668 1 30 JHEFHN CCN(CC)CCN1c2cc(Cl)cc(C#CCO)c2[C@@](O)(c2ccc3ccccc3c2)C1=O ZINC000013471149 562965544 /nfs/dbraw/zinc/96/55/44/562965544.db2.gz LRHVZVGXCWUXPU-MHZLTWQESA-N 0 3 462.977 3.761 1 30 JHEFHN Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(C#N)cc3)[C@@H](C)C2)CC1 ZINC000022927064 563017856 /nfs/dbraw/zinc/01/78/56/563017856.db2.gz KQHWUFNWNPCEGY-UGKGYDQZSA-N 0 3 460.626 3.727 1 30 JHEFHN CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2C=C(O)NC(=N)NCCCC(N)=O)cc1 ZINC000029129185 563096728 /nfs/dbraw/zinc/09/67/28/563096728.db2.gz MYRWJPSGSVKXQC-UHFFFAOYSA-N 0 3 496.011 3.961 1 30 JHEFHN CCCCCN1CCC[C@H]1CNS(=O)(=O)c1cccc(C(=O)Nc2cccc(C#N)c2)c1 ZINC000045321978 563188380 /nfs/dbraw/zinc/18/83/80/563188380.db2.gz BRSNZZLUFJQHHO-QFIPXVFZSA-N 0 3 454.596 3.743 1 30 JHEFHN C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(C/C=C/c5ccccc5)CC4)[C@H]3[C@@H]3O[C@]312 ZINC000082051647 524226923 /nfs/dbraw/zinc/22/69/23/524226923.db2.gz XVVRRFBYFQNSIN-BVUFSXJWSA-N 0 3 450.623 3.843 1 30 JHEFHN Cc1cc(COc2ccc(NC(=O)[C@H]3CC[N@@H+](C(C)C)C[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1 ZINC000013587725 562977288 /nfs/dbraw/zinc/97/72/88/562977288.db2.gz XKFUMWBMSCFOSW-ZEQRLZLVSA-N 0 3 476.577 3.913 1 30 JHEFHN Cc1cc(COc2ccc(NC(=O)[C@H]3CC[N@H+](C(C)C)C[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1 ZINC000013587725 562977290 /nfs/dbraw/zinc/97/72/90/562977290.db2.gz XKFUMWBMSCFOSW-ZEQRLZLVSA-N 0 3 476.577 3.913 1 30 JHEFHN N#C[C@@H](c1cccnc1)N1CCN(C(=O)CNCCC(c2ccccc2)c2ccccc2)CC1 ZINC000013729264 562985160 /nfs/dbraw/zinc/98/51/60/562985160.db2.gz CHWAVQSGTPLHGW-MHZLTWQESA-N 0 3 453.590 3.602 1 30 JHEFHN COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c5ccc(C#N)cc5sc4c3=O)C[C@@H]21 ZINC000013807864 562995407 /nfs/dbraw/zinc/99/54/07/562995407.db2.gz BEGSWXFCPNJFKG-OXJNMPFZSA-N 0 3 472.570 3.859 1 30 JHEFHN CC1S/C(=N/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)N(c2ccc(Br)cc2)C1=O ZINC000028651655 563073945 /nfs/dbraw/zinc/07/39/45/563073945.db2.gz IEQCCUAYLPZHBU-GYUUNECJSA-N 0 3 474.296 3.538 1 30 JHEFHN CN1CCN(c2ccc(NC=C3C(=O)NC(=O)c4ccc(C#Cc5ccccc5)cc43)cc2)CC1 ZINC000040423063 563142145 /nfs/dbraw/zinc/14/21/45/563142145.db2.gz CFLIWEGBKXQVBS-OOAXWGSJSA-N 0 3 462.553 3.561 1 30 JHEFHN C#CCOc1ccccc1CN1CC[C@@H](N2CCc3cc(NC(=O)c4cc(C)on4)ccc32)C1 ZINC000045196185 563177843 /nfs/dbraw/zinc/17/78/43/563177843.db2.gz PWBCVIIZEUCZTE-HSZRJFAPSA-N 0 3 456.546 3.884 1 30 JHEFHN N[C@@H](CC(=O)N1CCc2nn(CC(F)(F)F)c(C(F)(F)F)c2C1)Cc1cc(F)ccc1F ZINC000014948941 563006930 /nfs/dbraw/zinc/00/69/30/563006930.db2.gz IIIUOGQBWUGOHS-GFCCVEGCSA-N 0 3 470.364 3.587 1 30 JHEFHN CN(C)CCOc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2 ZINC000014958208 563008048 /nfs/dbraw/zinc/00/80/48/563008048.db2.gz ABGJWJKFXLDNGE-UHFFFAOYSA-N 0 3 460.922 3.528 1 30 JHEFHN COc1ccc(C#CCN2CCN(C)CC2)cc1-c1n[nH]c2nc(Nc3ccc(F)cc3F)ncc21 ZINC000028566048 563069578 /nfs/dbraw/zinc/06/95/78/563069578.db2.gz UXUUMXOGVXEWPW-UHFFFAOYSA-N 0 3 489.530 3.649 1 30 JHEFHN COc1cccc(NC(=O)N(CCN2CC[C@@H](O)C2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)c1 ZINC000028649811 563073686 /nfs/dbraw/zinc/07/36/86/563073686.db2.gz KKSUGOFUOUUNLT-RHQYCBDASA-N 0 3 474.605 3.978 1 30 JHEFHN CNC(=O)O/N=C1\N(C)CN(c2ccccc2)C12CCN(CCCC(=O)c1ccc(F)cc1)CC2 ZINC000001641855 562922097 /nfs/dbraw/zinc/92/20/97/562922097.db2.gz FGJZLEUXEXSNEM-OLFWJLLRSA-N 0 3 481.572 3.702 1 30 JHEFHN Cc1cc(-n2ccc(N3CCNC3=O)n2)c2c(n1)N(c1ccc(C#N)cc1OC(F)(F)F)CC2 ZINC000034443270 563113689 /nfs/dbraw/zinc/11/36/89/563113689.db2.gz DWNDRELDFGWLJC-UHFFFAOYSA-N 0 3 469.427 3.570 1 30 JHEFHN CCCCCCCCCCCC/C=C\[C@H](SC[C@H](N)C(=O)NCCO)[C@H](O)CCCO ZINC000042784701 563162688 /nfs/dbraw/zinc/16/26/88/563162688.db2.gz QFJHZJIMMQDXPG-SRFNBEMJSA-N 0 3 460.725 3.525 1 30 JHEFHN O=C(NO)[C@H](Cc1cccc(Oc2ccccc2)c1)C(=O)N[C@H]1CCN(Cc2ccccc2)C1 ZINC000035271716 563119695 /nfs/dbraw/zinc/11/96/95/563119695.db2.gz CJALLFWSUFRIGC-WIOPSUGQSA-N 0 3 459.546 3.534 1 30 JHEFHN CCN(CC)CCN1c2cc(C#CCO)cc(Cl)c2[C@@](O)(c2ccc3ccccc3c2)C1=O ZINC000013471154 562965482 /nfs/dbraw/zinc/96/54/82/562965482.db2.gz OHRYZRDOLHVZQW-MHZLTWQESA-N 0 3 462.977 3.761 1 30 JHEFHN N#C[C@H](c1cccnc1)N1CCN(C(=O)CNCCC(c2ccccc2)c2ccccc2)CC1 ZINC000013729268 562985154 /nfs/dbraw/zinc/98/51/54/562985154.db2.gz CHWAVQSGTPLHGW-HHHXNRCGSA-N 0 3 453.590 3.602 1 30 JHEFHN COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(N(O)c5ccc(F)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314 ZINC000027760193 563051502 /nfs/dbraw/zinc/05/15/02/563051502.db2.gz FGTLBQWYLIGALG-LHIMOPHOSA-N 0 3 462.521 3.647 1 30 JHEFHN N#Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCN(CC4CCCCC4)C3)c2)c1 ZINC000045322168 563188471 /nfs/dbraw/zinc/18/84/71/563188471.db2.gz OKTYMTYATHKOHQ-QHCPKHFHSA-N 0 3 466.607 3.743 1 30 JHEFHN