smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1C ZINC000003975459 561691967 /nfs/dbraw/zinc/69/19/67/561691967.db2.gz DLMPCEBSXNLTAT-XMMPIXPASA-N 0 3 524.587 4.581 1 30 KJEFHN C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(C[C@@H]2CC=CCC2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000006003495 561700974 /nfs/dbraw/zinc/70/09/74/561700974.db2.gz IKOUVIXVVKUGRM-GDLZYMKVSA-N 0 3 585.836 4.993 1 30 KJEFHN C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(C[C@@H](C)CC)CCCN(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000006003515 561701105 /nfs/dbraw/zinc/70/11/05/561701105.db2.gz SNSWWRDSINTZSL-DEOSSOPVSA-N 0 3 561.814 4.683 1 30 KJEFHN C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(CCC(C)C)CCCN(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000006003526 561701078 /nfs/dbraw/zinc/70/10/78/561701078.db2.gz VNDCEDQHPARBRZ-UHFFFAOYSA-N 0 3 561.814 4.683 1 30 KJEFHN C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(C2CCCC2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000006003540 561701117 /nfs/dbraw/zinc/70/11/17/561701117.db2.gz VQAAEJGLYPKBNZ-UHFFFAOYSA-N 0 3 559.798 4.580 1 30 KJEFHN N#CNC(=NCCCCOc1cccc(CN2CCCCC2)c1)NCCCNC(=O)c1ccc(N=[N+]=[N-])cc1 ZINC000013456576 561713601 /nfs/dbraw/zinc/71/36/01/561713601.db2.gz YYBQDPLTJJRGCC-UHFFFAOYSA-N 0 3 531.665 4.610 1 30 KJEFHN O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCC[N@@H+]1Cc1ccccc1[O-])Nc1ccccc1 ZINC000013489676 561716035 /nfs/dbraw/zinc/71/60/35/561716035.db2.gz YUQZQAGAQUEFRO-SXOMAYOGSA-N 0 3 529.710 4.891 1 30 KJEFHN O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCC[N@H+]1Cc1ccccc1[O-])Nc1ccccc1 ZINC000013489676 561716033 /nfs/dbraw/zinc/71/60/33/561716033.db2.gz YUQZQAGAQUEFRO-SXOMAYOGSA-N 0 3 529.710 4.891 1 30 KJEFHN O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1Cc1ccc(O)cc1)Nc1ccccc1 ZINC000013489678 561715956 /nfs/dbraw/zinc/71/59/56/561715956.db2.gz YYOVPCXQEQNQFG-SXOMAYOGSA-N 0 3 529.710 4.891 1 30 KJEFHN CN(C)C[C@@H](O)COc1ccc(Nc2cc(N(CCC#N)c3cc(Cl)ccc3Cl)ncn2)cc1 ZINC000013537917 561718032 /nfs/dbraw/zinc/71/80/32/561718032.db2.gz ZCMULLRERXYJLF-LJQANCHMSA-N 0 3 501.418 4.880 1 30 KJEFHN CN(C)C[C@H](O)COc1ccc(Nc2cc(N(CCC#N)c3cc(Cl)ccc3Cl)ncn2)cc1 ZINC000013537920 561717980 /nfs/dbraw/zinc/71/79/80/561717980.db2.gz ZCMULLRERXYJLF-IBGZPJMESA-N 0 3 501.418 4.880 1 30 KJEFHN CN(C)C[C@@H](O)COc1ccc(Nc2nccc(N(CCC#N)c3cc(Cl)ccc3Cl)n2)cc1 ZINC000013538058 561718042 /nfs/dbraw/zinc/71/80/42/561718042.db2.gz HUUHWIKDYLSDJJ-LJQANCHMSA-N 0 3 501.418 4.880 1 30 KJEFHN CN(C)C[C@H](O)COc1ccc(Nc2nccc(N(CCC#N)c3cc(Cl)ccc3Cl)n2)cc1 ZINC000013538061 561717993 /nfs/dbraw/zinc/71/79/93/561717993.db2.gz HUUHWIKDYLSDJJ-IBGZPJMESA-N 0 3 501.418 4.880 1 30 KJEFHN CC(=O)Nc1ccc(-c2nc3c(C#N)c4n(c3c(N3CCN(CCc5ccccc5)CC3)n2)CCCC4)cc1 ZINC000013559637 561719552 /nfs/dbraw/zinc/71/95/52/561719552.db2.gz IKKSYCBKUKNWIG-UHFFFAOYSA-N 0 3 519.653 4.629 1 30 KJEFHN C[C@H]1C(=O)NCCN1C(=NC1CCCCC1)Nc1ccc(C(=O)NCCc2ccc(Cl)cc2Cl)cc1 ZINC000013581476 561720028 /nfs/dbraw/zinc/72/00/28/561720028.db2.gz NYPNUAIQIYFFLN-SFHVURJKSA-N 0 3 530.500 4.696 1 30 KJEFHN C[C@@H]1C(=O)NCCN1C(=NC1CCCCC1)Nc1ccc(C(=O)NCCc2ccc(Cl)cc2Cl)cc1 ZINC000013581478 561720062 /nfs/dbraw/zinc/72/00/62/561720062.db2.gz NYPNUAIQIYFFLN-GOSISDBHSA-N 0 3 530.500 4.696 1 30 KJEFHN COCCNCCOc1ccc(COc2ccccc2Nc2nc(C#N)nc3c2ncn3C2CCCC2)cc1 ZINC000013584945 561720395 /nfs/dbraw/zinc/72/03/95/561720395.db2.gz MLAYQZHQPOWWIL-UHFFFAOYSA-N 0 3 527.629 4.750 1 30 KJEFHN COC(=O)[C@H](CCSC)N(Cc1ccccc1)C1CCN(Cc2cncn2Cc2ccc(C#N)cc2)CC1 ZINC000013586738 561720538 /nfs/dbraw/zinc/72/05/38/561720538.db2.gz NQWIMMAFBCNASI-LJAQVGFWSA-N 0 3 531.726 4.564 1 30 KJEFHN COc1cc2ncc(C#N)c(Nc3ccc(-n4ccnc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C ZINC000013609440 561721860 /nfs/dbraw/zinc/72/18/60/561721860.db2.gz OCOAWZRMFFUFOR-SNAWJCMRSA-N 0 3 501.978 4.754 1 30 KJEFHN C=CCNc1nc(N2CCC(N[C@@H]3c4ccccc4COc4ccccc43)CC2)nc2c1ncn2CC=C ZINC000013759613 561727537 /nfs/dbraw/zinc/72/75/37/561727537.db2.gz ZZUINDNCFCBQEP-AREMUKBSSA-N 0 3 507.642 4.851 1 30 KJEFHN C=CCNc1nc(N2CCC(N[C@H]3c4ccccc4COc4ccccc43)CC2)nc2c1ncn2CC=C ZINC000013759615 561727518 /nfs/dbraw/zinc/72/75/18/561727518.db2.gz ZZUINDNCFCBQEP-SANMLTNESA-N 0 3 507.642 4.851 1 30 KJEFHN O=C1C(=Cc2ccc(-c3ccccc3)cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 ZINC000013761224 561727806 /nfs/dbraw/zinc/72/78/06/561727806.db2.gz DVOIJAPNWLCYFS-ADNBMCCVSA-N 0 3 505.614 4.886 1 30 KJEFHN O=C1C(=Cc2ccc(-c3ccccc3)cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 ZINC000013761225 561727782 /nfs/dbraw/zinc/72/77/82/561727782.db2.gz DVOIJAPNWLCYFS-UUJPRRBXSA-N 0 3 505.614 4.886 1 30 KJEFHN Cn1c2c(nc1C(F)(F)F)[C@H](Cc1ccc(F)cc1)N(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)CC2 ZINC000014210473 561737982 /nfs/dbraw/zinc/73/79/82/561737982.db2.gz SHXFVDFLOALCAW-IERDGZPVSA-N 0 3 528.472 4.624 1 30 KJEFHN Cn1c2c(nc1C(F)(F)F)[C@@H](Cc1ccc(F)cc1)N(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)CC2 ZINC000014210475 561737951 /nfs/dbraw/zinc/73/79/51/561737951.db2.gz SHXFVDFLOALCAW-IIBYNOLFSA-N 0 3 528.472 4.624 1 30 KJEFHN N#CNC(=NCCCCOc1cccc(CN2CCCCC2)c1)NCCNc1ccc(N=[N+]=[N-])cc1[N+](=O)[O-] ZINC000026292475 561780747 /nfs/dbraw/zinc/78/07/47/561780747.db2.gz ZLIWYFTWXSXVHI-UHFFFAOYSA-N 0 3 534.625 4.810 1 30 KJEFHN CC(C)(C)OC(=O)Nc1ccc(CC(=O)NCCNC(=NCCCCOc2cccc(CN3CCCCC3)c2)NC#N)cc1 ZINC000026294454 561781155 /nfs/dbraw/zinc/78/11/55/561781155.db2.gz WRLNFIHWLHBNHH-UHFFFAOYSA-N 0 3 605.784 4.554 1 30 KJEFHN C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(C(=O)C(C)C)CC2)CC1 ZINC000026296960 561781634 /nfs/dbraw/zinc/78/16/34/561781634.db2.gz VKQLNHVNHKXWJD-UHFFFAOYSA-N 0 3 510.700 4.900 1 30 KJEFHN C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(C(=O)C3CC3)CC2)CC1 ZINC000026375868 561781864 /nfs/dbraw/zinc/78/18/64/561781864.db2.gz HENUVGOJALLNNX-UHFFFAOYSA-N 0 3 508.684 4.654 1 30 KJEFHN N#CNC(=NCCCOc1cccc(CN2CCCCC2)c1)NCCCNc1ccc(N=[N+]=[N-])cc1[N+](=O)[O-] ZINC000026376126 561782041 /nfs/dbraw/zinc/78/20/41/561782041.db2.gz SVRPBUFBZVAMNK-UHFFFAOYSA-N 0 3 534.625 4.810 1 30 KJEFHN C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(C(=O)OCC)CC2)CC1 ZINC000026376601 561782164 /nfs/dbraw/zinc/78/21/64/561782164.db2.gz JQPHWWSHVFGYHV-UHFFFAOYSA-N 0 3 512.672 4.874 1 30 KJEFHN CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN([C@H](CO)C(N)=O)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026400028 561788008 /nfs/dbraw/zinc/78/80/08/561788008.db2.gz ROETYKQAPNITRN-GAOIYXDDSA-N 0 3 730.521 4.987 1 30 KJEFHN N#Cc1cc(F)ccc1C1CCN(CCCNC(=O)C2=C(C(F)(F)F)NC(=O)N[C@@H]2c2ccc(F)c(F)c2)CC1 ZINC000026657173 561809631 /nfs/dbraw/zinc/80/96/31/561809631.db2.gz PSQXMJPYXNSOJY-HSZRJFAPSA-N 0 3 565.518 4.532 1 30 KJEFHN CC(C)C[C@H]1CN[C@H](C(=O)NCCCCCC(=O)NO)Cc2ccc(cc2)OCCCCC[C@H]1C(=O)OC(C)(C)C ZINC000026732540 561816882 /nfs/dbraw/zinc/81/68/82/561816882.db2.gz DTHRQNYHGPKVIC-ITHJLQSDSA-N 0 3 575.791 4.942 1 30 KJEFHN O=c1c2cc(Cl)ccc2[n-]c2c1C(=[NH+]CCCN(CCO)CCO)C[C@@H](c1ccc(Cl)cc1Cl)C2 ZINC000027085231 561836165 /nfs/dbraw/zinc/83/61/65/561836165.db2.gz LZZHUIOYTSKLOT-RWGYWVCDSA-N 0 3 536.887 4.684 1 30 KJEFHN O=c1c2cc(Cl)ccc2[n-]c2c1C(=[NH+]CCCN(CCO)CCO)C[C@H](c1ccc(Cl)cc1Cl)C2 ZINC000027085238 561836192 /nfs/dbraw/zinc/83/61/92/561836192.db2.gz LZZHUIOYTSKLOT-JZZDQAFYSA-N 0 3 536.887 4.684 1 30 KJEFHN CCN(CC)CC/N=C1\C[C@@H](c2cc(OC)c(OC)c(OC)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027087777 561836721 /nfs/dbraw/zinc/83/67/21/561836721.db2.gz HOCBKJLIMSEOOC-AEYHNIDISA-N 0 3 528.049 4.779 1 30 KJEFHN CCN(CC)CC/N=C1\C[C@H](c2cc(OC)c(OC)c(OC)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027087783 561836828 /nfs/dbraw/zinc/83/68/28/561836828.db2.gz HOCBKJLIMSEOOC-GBFJIPRGSA-N 0 3 528.049 4.779 1 30 KJEFHN N=C(NO)c1cccc(CN2C(=O)N(Cc3cccc(/C(N)=N\O)c3)[C@H](CCc3ccc(F)cc3)[C@@H](O)[C@H]2Cc2ccc(F)cc2)c1 ZINC000027093767 561837717 /nfs/dbraw/zinc/83/77/17/561837717.db2.gz GNPYXBMOZFIQNG-XWHIBYANSA-N 0 3 642.707 4.775 1 30 KJEFHN C=CCOc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314 ZINC000027102550 561839142 /nfs/dbraw/zinc/83/91/42/561839142.db2.gz HRGWOBWNQPZNAE-VKQIGKSZSA-N 0 3 545.079 4.875 1 30 KJEFHN O=C1[C@H](Cc2ccc(OCc3ccccc3)cc2)N(CCC#Cc2ccccc2)C(=O)N1CCN1CCCC1 ZINC000027183518 561842151 /nfs/dbraw/zinc/84/21/51/561842151.db2.gz MWEDDBPDJBHBFP-HKBQPEDESA-N 0 3 521.661 4.979 1 30 KJEFHN C=C1[C@@H](OC(=O)C[C@H](c2ccccc2)N(C)C)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]34[C@H](C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@@]123)C4(C)C ZINC000027310618 561850619 /nfs/dbraw/zinc/85/06/19/561850619.db2.gz MLDJHRMLCGGPCX-MPVHDEDSSA-N 0 3 651.797 4.994 1 30 KJEFHN C=C1[C@@H](OC(=O)C[C@H](c2ccccc2)N(C)C)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]34[C@H](C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@]123)C4(C)C ZINC000027310623 561850583 /nfs/dbraw/zinc/85/05/83/561850583.db2.gz MLDJHRMLCGGPCX-PLNYQQSISA-N 0 3 651.797 4.994 1 30 KJEFHN C=C1[C@@H](OC(=O)C[C@@H](c2ccccc2)N(C)C)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]34[C@H](C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@@]123)C4(C)C ZINC000027310628 561850626 /nfs/dbraw/zinc/85/06/26/561850626.db2.gz MLDJHRMLCGGPCX-UCWRNPJKSA-N 0 3 651.797 4.994 1 30 KJEFHN C=C1[C@@H](OC(=O)C[C@@H](c2ccccc2)N(C)C)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]34[C@H](C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@]123)C4(C)C ZINC000027310632 561850591 /nfs/dbraw/zinc/85/05/91/561850591.db2.gz MLDJHRMLCGGPCX-ZXYGRJGVSA-N 0 3 651.797 4.994 1 30 KJEFHN CNC(=O)C1(N2CCOCC2=O)CCN(CC[C@H](CN(C)C(=O)c2cc(C#N)cc3ccccc32)c2ccc(Cl)c(Cl)c2)CC1 ZINC000027312830 561851079 /nfs/dbraw/zinc/85/10/79/561851079.db2.gz DLHSSQJBIRRJJA-AREMUKBSSA-N 0 3 650.607 4.704 1 30 KJEFHN CNC(=O)C1(N2CCOCC2=O)CCN(CC[C@H](CN(C)C(=O)c2c3ccccc3cc(C#N)c2OC)c2ccc(Cl)c(Cl)c2)CC1 ZINC000027323453 561853027 /nfs/dbraw/zinc/85/30/27/561853027.db2.gz BCFFZBYIVJMBPO-RUZDIDTESA-N 0 3 680.633 4.712 1 30 KJEFHN CCN(CC)CCN1c2cc(C#CCCC(=O)N3CCOCC3)cc(C(F)(F)F)c2[C@](O)(c2ccc3ccccc3c2)C1=O ZINC000027523720 561865171 /nfs/dbraw/zinc/86/51/71/561865171.db2.gz WWMWHXCJRJZLFM-MGBGTMOVSA-N 0 3 607.673 4.773 1 30 KJEFHN CCN(CC)CCN1c2cc(C#CCCC(=O)N3CCOCC3)cc(C(F)(F)F)c2[C@@](O)(c2ccc3ccccc3c2)C1=O ZINC000027523721 561865192 /nfs/dbraw/zinc/86/51/92/561865192.db2.gz WWMWHXCJRJZLFM-XIFFEERXSA-N 0 3 607.673 4.773 1 30 KJEFHN S=C(NCCN1CCCCC1)N/N=C/c1c2ccccc2c(/C=N/NC(=S)NCCN2CCCCC2)c2ccccc12 ZINC000027559197 561870243 /nfs/dbraw/zinc/87/02/43/561870243.db2.gz RCFGWHZKCVJBDF-VJTPSNAYSA-N 0 3 602.878 4.561 1 30 KJEFHN COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(=O)OCCC#N)[C@@H]2c2ccc([N+](=O)[O-])cc2)CC1 ZINC000027564551 561871832 /nfs/dbraw/zinc/87/18/32/561871832.db2.gz CIMSZTVVTWKOJY-SKDBZILTSA-N 0 3 629.714 4.840 1 30 KJEFHN COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(=O)OCCC#N)[C@H]2c2ccc([N+](=O)[O-])cc2)CC1 ZINC000027564553 561871843 /nfs/dbraw/zinc/87/18/43/561871843.db2.gz CIMSZTVVTWKOJY-ONLUTYIHSA-N 0 3 629.714 4.840 1 30 KJEFHN CCOc1cc2ncc(C#N)c(Nc3ccc(N4CCOCC4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C ZINC000028124350 561904761 /nfs/dbraw/zinc/90/47/61/561904761.db2.gz YMGSXLGOBDZXQH-AATRIKPKSA-N 0 3 535.048 4.795 1 30 KJEFHN CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cc(-c3ccccc3)cc2C2CCN(C)CC2)cc1 ZINC000028223542 561907577 /nfs/dbraw/zinc/90/75/77/561907577.db2.gz WGPIMMRNIAYWBT-UHFFFAOYSA-N 0 3 547.677 4.509 1 30 KJEFHN CN1CCN(Cc2cc(Nc3cc(C(F)(F)F)nc(NC(=N)Nc4ccc(C(F)(F)F)cc4)n3)ccc2O)CC1 ZINC000028251782 561911001 /nfs/dbraw/zinc/91/10/01/561911001.db2.gz SWCXUTJPLLTNTG-UHFFFAOYSA-N 0 3 568.526 4.769 1 30 KJEFHN CN1CCN(Cc2cc(Nc3cc(C(F)(F)F)nc(NC(=N)Nc4ccc(C(=O)c5ccccc5)cc4)n3)ccc2O)CC1 ZINC000028257426 561911762 /nfs/dbraw/zinc/91/17/62/561911762.db2.gz UIOBXYCYXPMGCG-UHFFFAOYSA-N 0 3 604.637 4.981 1 30 KJEFHN CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)c1nccs1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 ZINC000028363787 561917194 /nfs/dbraw/zinc/91/71/94/561917194.db2.gz WYISQCKXGKXPAA-WMBTUWJCSA-N 0 3 540.774 4.852 1 30 KJEFHN CCc1c(C(=O)N2CCc3cc4ccnc(N5CCN(C(C)C)CC5)c4cc32)cnn1-c1ccc(C#N)cc1 ZINC000028528310 561932955 /nfs/dbraw/zinc/93/29/55/561932955.db2.gz AMELELHWAJMSSS-UHFFFAOYSA-N 0 3 519.653 4.588 1 30 KJEFHN N#Cc1cccc(-c2ccc(CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CCN3CC[C@H](O)C3)cc2)c1 ZINC000028529509 561934210 /nfs/dbraw/zinc/93/42/10/561934210.db2.gz BUGRTZMNHWAJRY-NDEPHWFRSA-N 0 3 565.501 4.999 1 30 KJEFHN N#Cc1cccc(-c2ccc(CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CCN3CC[C@@H](O)C3)cc2)c1 ZINC000028529827 561934425 /nfs/dbraw/zinc/93/44/25/561934425.db2.gz BUGRTZMNHWAJRY-MUUNZHRXSA-N 0 3 565.501 4.999 1 30 KJEFHN CN(C)CCOc1ccc(C(=O)N2C/C(=C\c3ccc([N+](=O)[O-])cc3)C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000028642715 561943856 /nfs/dbraw/zinc/94/38/56/561943856.db2.gz VGJYQIWXICQKNH-WZGDJCGDSA-N 0 3 556.575 4.636 1 30 KJEFHN N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CCN2CC[C@@H](O)C2)C(=O)Nc2cccc(Br)c2)CC3)c1 ZINC000028649943 561945710 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O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(Oc5ccccn5)c(Cl)c4)c3s2)C1)N1CCOCC1 ZINC000044358510 562655311 /nfs/dbraw/zinc/65/53/11/562655311.db2.gz LJKWMYHCZOUEOQ-UYAOXDASSA-N 0 3 577.066 4.826 1 30 KJEFHN O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(Sc5ccccn5)cc4)c3s2)C1)N1CCOCC1 ZINC000044361144 562655731 /nfs/dbraw/zinc/65/57/31/562655731.db2.gz WCDMWNJUWOHGEY-NHCUHLMSSA-N 0 3 558.689 4.532 1 30 KJEFHN NC(=O)O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1 ZINC000044386500 562655883 /nfs/dbraw/zinc/65/58/83/562655883.db2.gz QAIGLWIBJKERDJ-IEBWSBKVSA-N 0 3 538.004 4.984 1 30 KJEFHN Cc1cc(Oc2ccc(Nc3ncnc4cc(C#C[C@@H]5C[C@@H](OC(=O)N6CCOCC6)CN5)sc43)cc2Cl)no1 ZINC000044387059 562656026 /nfs/dbraw/zinc/65/60/26/562656026.db2.gz SBYLTLVZZWSDEP-IEBWSBKVSA-N 0 3 581.054 4.728 1 30 KJEFHN CN(C)[C@H]1CCN(C(=O)[C@@]2(Cc3ccc(OCc4cc(-c5ccccc5)nc5ccccc45)cc3)C[C@@H]2C(=O)NO)C1 ZINC000044406258 562656818 /nfs/dbraw/zinc/65/68/18/562656818.db2.gz QOTFFMOJDUMNES-SSADEFIASA-N 0 3 564.686 4.698 1 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CCOc1cc(C)ccc1N1CCN(CCN2CCC(NC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)CC1 ZINC000049627060 562667520 /nfs/dbraw/zinc/66/75/20/562667520.db2.gz RRPRBBAXXUIYHP-UHFFFAOYSA-N 0 3 551.735 4.949 1 30 KJEFHN COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\OCc3ccccc3)cc(N(C)S(C)(=O)=O)c2)c1 ZINC000049639370 562667716 /nfs/dbraw/zinc/66/77/16/562667716.db2.gz LYVMHNNDJFSBDO-BFBYKYGFSA-N 0 3 694.801 4.802 1 30 KJEFHN COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\OCC(C)C)cc(N3CCCCS3(=O)=O)c2)c1 ZINC000049639928 562667855 /nfs/dbraw/zinc/66/78/55/562667855.db2.gz JCUUWKUBIIMJSF-NLPFSADNSA-N 0 3 686.822 4.792 1 30 KJEFHN CCCO/N=C(/C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1 ZINC000049669760 562668144 /nfs/dbraw/zinc/66/81/44/562668144.db2.gz FBEUIWQATNZQON-BJNFDGMPSA-N 0 3 672.795 4.546 1 30 KJEFHN CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccccc5)cc4)c3)nn2CCCN2CCOCC2)C1 ZINC000049695476 562670602 /nfs/dbraw/zinc/67/06/02/562670602.db2.gz GBKAEAJGSOLAES-UHFFFAOYSA-N 0 3 658.268 4.933 1 30 KJEFHN COc1ccc(CNCc2ccc(C#Cc3cc(-c4nn(CCCN5CCOCC5)c5c4CN(S(C)(=O)=O)CC5)ccc3Cl)cc2)cc1 ZINC000049695478 562670610 /nfs/dbraw/zinc/67/06/10/562670610.db2.gz RDBXEODYTOMMBB-UHFFFAOYSA-N 0 3 688.294 4.942 1 30 KJEFHN N#CC1(c2ccccc2)CCN(c2nc(NCCCN3CCCC3=O)nc(N3CCC[C@H]4CCCC[C@@H]43)n2)CC1 ZINC000049710727 562671776 /nfs/dbraw/zinc/67/17/76/562671776.db2.gz VDRSFSFACICAMC-RSXGOPAZSA-N 0 3 542.732 4.517 1 30 KJEFHN N#CC1(c2ccccc2)CCN(c2nc(NCCCN3CCCC3=O)nc(N3CCC[C@@H]4CCCC[C@@H]43)n2)CC1 ZINC000049710732 562671767 /nfs/dbraw/zinc/67/17/67/562671767.db2.gz VDRSFSFACICAMC-AHWVRZQESA-N 0 3 542.732 4.517 1 30 KJEFHN CCCCCCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCC(C[NH2+]C[C@H](O)c3cc4cc[nH]c4c([N-]S(C)(=O)=O)c3)CC2)cc1 ZINC000049720618 562672116 /nfs/dbraw/zinc/67/21/16/562672116.db2.gz QZDIEECEYDQLGV-PMERELPUSA-N 0 3 676.906 4.745 1 30 KJEFHN CCCCCCCCCCCCNCC(=O)O[C@H]1[C@]23O[C@H]2C[C@H]2C4=C(CC[C@@H]2[C@@]32O[C@H]2[C@@H]2O[C@@]21C(C)C)C(=O)OC4 ZINC000049746549 562674468 /nfs/dbraw/zinc/67/44/68/562674468.db2.gz PHMFDQAJGBHDKS-VHUSLIQXSA-N 0 3 571.755 4.774 1 30 KJEFHN COc1cc2c(cc1OCCN1CCCC1)ncnc2N1CCN(C(=S)Nc2ccc(Br)cc2)CC1 ZINC000049769953 562677922 /nfs/dbraw/zinc/67/79/22/562677922.db2.gz QGMOCBWMTMWSQZ-UHFFFAOYSA-N 0 3 571.545 4.615 1 30 KJEFHN CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)CN(C)CCc1ccccn1 ZINC000049778052 562680843 /nfs/dbraw/zinc/68/08/43/562680843.db2.gz DVGMHJCTTBZAAP-RHNUXINZSA-N 0 3 695.909 4.528 1 30 KJEFHN CN(C)[C@H]1CCN(C(=O)C2CCN(c3ccnc4c3c(/C=C3\Oc5ccc(NC(=O)Nc6cccnc6)cc5C3=O)cn4C)CC2)C1 ZINC000049793669 562685074 /nfs/dbraw/zinc/68/50/74/562685074.db2.gz IFLLAMPXDVHCSI-TXINOJMASA-N 0 3 634.741 4.607 1 30 KJEFHN CN(C)[C@@H]1CCN(C(=O)C2CCN(c3ccnc4c3c(/C=C3\Oc5ccc(NC(=O)Nc6cccnc6)cc5C3=O)cn4C)CC2)C1 ZINC000049793670 562685048 /nfs/dbraw/zinc/68/50/48/562685048.db2.gz IFLLAMPXDVHCSI-QHINJFEUSA-N 0 3 634.741 4.607 1 30 KJEFHN Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)[N-]C4(C(=O)N5CCN(C(=O)C[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1 ZINC000049799777 562685411 /nfs/dbraw/zinc/68/54/11/562685411.db2.gz SZUYSSJXWHWXNT-UHFFFAOYSA-N 0 3 691.702 4.706 1 30 KJEFHN CC#Cc1sc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCOCC2)nc1-c1cccc2ccccc21 ZINC000049802316 562685636 /nfs/dbraw/zinc/68/56/36/562685636.db2.gz WOZSGFALNANZEC-OICBGKIFSA-N 0 3 544.721 4.518 1 30 KJEFHN CCC[C@@H]1C(C(C)=O)=C(C)N(CC(=O)OC(C)C)C(C)=C1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1 ZINC000049803584 562686164 /nfs/dbraw/zinc/68/61/64/562686164.db2.gz TYNIQBHKVGZKJG-YKILCQELSA-N 0 3 619.803 4.694 1 30 KJEFHN CCC[C@H]1C(C(C)=O)=C(C)N(CC(=O)OC(C)C)C(C)=C1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1 ZINC000049803585 562686172 /nfs/dbraw/zinc/68/61/72/562686172.db2.gz TYNIQBHKVGZKJG-OWHBQTKESA-N 0 3 619.803 4.694 1 30 KJEFHN CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)C3C=C(C)C(=O)[C@@]3(O)[C@H](O)C(CO)=C[C@H]2[C@@H]2C(C)(C)[C@@]21OC(C)=O ZINC000049888789 562691445 /nfs/dbraw/zinc/69/14/45/562691445.db2.gz VAIYGYMQYFLHTM-SKTVXCILSA-N 0 3 632.835 4.724 1 30 KJEFHN O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1)N1CCNCC1 ZINC000049889308 562691959 /nfs/dbraw/zinc/69/19/59/562691959.db2.gz QHVIPDJZOQGJIA-FYYLOGMGSA-N 0 3 607.111 4.930 1 30 KJEFHN CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)C(N)C(F)(F)F)c2)c(F)c1 ZINC000049898296 562692401 /nfs/dbraw/zinc/69/24/01/562692401.db2.gz HNCNOPJSIFXLIE-DEOSSOPVSA-N 0 3 657.568 4.859 1 30 KJEFHN CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)C(N)C(F)(F)F)c2)c(F)c1 ZINC000049898297 562692398 /nfs/dbraw/zinc/69/23/98/562692398.db2.gz HNCNOPJSIFXLIE-XMMPIXPASA-N 0 3 657.568 4.859 1 30 KJEFHN CS(=O)(=O)CCNC(=O)O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1 ZINC000049898748 562692804 /nfs/dbraw/zinc/69/28/04/562692804.db2.gz NWDMCJXGXJGDKM-IFMALSPDSA-N 0 3 644.150 4.659 1 30 KJEFHN CN(C)C(=O)O[C@@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3s2)C1 ZINC000049917737 562693824 /nfs/dbraw/zinc/69/38/24/562693824.db2.gz XHIBOOJRRZNBMM-GGAORHGYSA-N 0 3 555.639 4.752 1 30 KJEFHN C=CCN(C(=O)NCc1ccc(F)c(F)c1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1 ZINC000053230252 562696679 /nfs/dbraw/zinc/69/66/79/562696679.db2.gz TYGOFMUGGFHXDW-CMVGPNDKSA-N 0 3 580.720 4.663 1 30 KJEFHN C=CCN(C(=O)OCc1ccc(F)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1 ZINC000053293833 562697212 /nfs/dbraw/zinc/69/72/12/562697212.db2.gz ZLICCGHJXNURPA-UVMMSNCQSA-N 0 3 563.714 4.951 1 30 KJEFHN C=CCN(C(=O)Cc1ccc(Cl)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1 ZINC000053295033 562697298 /nfs/dbraw/zinc/69/72/98/562697298.db2.gz KNRRJCZEGGOTPL-UVMMSNCQSA-N 0 3 564.170 4.898 1 30 KJEFHN C=CCN(C(=O)OCc1ccc2c(c1)OCO2)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1 ZINC000053296912 562697405 /nfs/dbraw/zinc/69/74/05/562697405.db2.gz TYKUXRCFHITKJA-GVYVVWIYSA-N 0 3 589.733 4.541 1 30 KJEFHN C=CCN(C(=O)OCc1ccc(OC)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1 ZINC000053298855 562697534 /nfs/dbraw/zinc/69/75/34/562697534.db2.gz HSTRPZBEJNYABI-DODOAAEWSA-N 0 3 575.750 4.821 1 30 KJEFHN C=CCN(C(=O)NCc1ccc(F)cc1F)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1 ZINC000053298862 562697583 /nfs/dbraw/zinc/69/75/83/562697583.db2.gz NJPKXRZXJBFFPB-CMVGPNDKSA-N 0 3 580.720 4.663 1 30 KJEFHN C=CCN(C(=O)OCc1ccccc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1 ZINC000053312636 562697551 /nfs/dbraw/zinc/69/75/51/562697551.db2.gz BKDHQICAVDDNCH-ZQAZVOLISA-N 0 3 545.724 4.812 1 30 KJEFHN C=CCN(C(=O)NCc1ccc(F)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1 ZINC000053312640 562697577 /nfs/dbraw/zinc/69/75/77/562697577.db2.gz IFBNGEQGWKVIJV-UVMMSNCQSA-N 0 3 562.730 4.524 1 30 KJEFHN C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccnc2ccc(OC)cc21 ZINC000058487841 562698214 /nfs/dbraw/zinc/69/82/14/562698214.db2.gz HFYONUJFKSFYJJ-ZBDMAUNQSA-N 0 3 518.526 4.854 1 30 KJEFHN C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccc(F)cc2)CC1 ZINC000058583529 562700125 /nfs/dbraw/zinc/70/01/25/562700125.db2.gz YHAXTDKIZOEFNO-CMVGPNDKSA-N 0 3 608.711 4.859 1 30 KJEFHN C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2cccc(F)c2)CC1 ZINC000058583976 562700220 /nfs/dbraw/zinc/70/02/20/562700220.db2.gz RGZRUHNOAFJLNC-CMVGPNDKSA-N 0 3 608.711 4.859 1 30 KJEFHN C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2cccc(OC)c2)CC1 ZINC000058590557 562700308 /nfs/dbraw/zinc/70/03/08/562700308.db2.gz ZBGSMTBXIWTIOV-GVYVVWIYSA-N 0 3 620.747 4.729 1 30 KJEFHN N#Cc1cccc([C@@]23C[C@@H]2C[C@@H](N(CCN2CC[C@@H](O)C2)C(=O)Nc2cccc(Br)c2)CC3)c1 ZINC000064415804 562705029 /nfs/dbraw/zinc/70/50/29/562705029.db2.gz WVYKSNNPXHSIPD-SHXYWKPHSA-N 0 3 523.475 4.732 1 30 KJEFHN Cc1ccc(C#Cc2nc3ccc(NC(=O)N4CCN(c5ccccn5)CC4)cc3nc2OCCN2CCCC2)cc1 ZINC000064514038 562706507 /nfs/dbraw/zinc/70/65/07/562706507.db2.gz UYXFAAKCLVJQPA-UHFFFAOYSA-N 0 3 561.690 4.562 1 30 KJEFHN COc1cccc(C#Cc2nc3ccc(NC(=O)c4ccc(F)cc4)cc3nc2OC2CCN(C)CC2)c1 ZINC000064539239 562707500 /nfs/dbraw/zinc/70/75/00/562707500.db2.gz JNHCNTBUSPSWFS-UHFFFAOYSA-N 0 3 510.569 4.903 1 30 KJEFHN C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(CC2CCCCC2)CCCN(S(=O)(=O)c2ccc(OC)cc2)C1 ZINC000072104681 562720548 /nfs/dbraw/zinc/72/05/48/562720548.db2.gz IADINMLQCKJBSG-UHFFFAOYSA-N 0 3 603.851 4.918 1 30 KJEFHN C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(CC2CCCCC2)CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000072105314 562720762 /nfs/dbraw/zinc/72/07/62/562720762.db2.gz BGRRTNOFRHIGGK-UHFFFAOYSA-N 0 3 618.822 4.817 1 30 KJEFHN C=C1CN(S(=O)(=O)c2ccccc2)CCCN(CC2CCCCC2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000072105370 562720790 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562729462 /nfs/dbraw/zinc/72/94/62/562729462.db2.gz QAOIGWCWWITZTC-DQEYMECFSA-N 0 3 539.661 4.577 1 30 KJEFHN O=C(O[C@H]1CN[C@@H](C#Cc2cc3ncnc(Nc4ccc(Cc5ccccc5)cc4)c3s2)C1)N1CCOCC1 ZINC000072142246 562729482 /nfs/dbraw/zinc/72/94/82/562729482.db2.gz QAOIGWCWWITZTC-LOSJGSFVSA-N 0 3 539.661 4.577 1 30 KJEFHN CN1CCN(c2ccc(/C=C/C(=O)c3ccc(C(=O)/C=C/c4ccc(N5CCN(C)CC5)cc4)cc3)cc2)CC1 ZINC000072142595 562729574 /nfs/dbraw/zinc/72/95/74/562729574.db2.gz YDNRXZCDWGBANL-ZEELXFFVSA-N 0 3 534.704 4.982 1 30 KJEFHN COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c1c(CCC#N)ccc2F ZINC000073140304 562733593 /nfs/dbraw/zinc/73/35/93/562733593.db2.gz VUCADTGOPRKOHW-XJFCNFDWSA-N 0 3 568.640 4.540 1 30 KJEFHN COCCOc1ccc(N(Cc2cnccc2C)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(C#N)nc3C)CC2)cc1 ZINC000073196966 562735222 /nfs/dbraw/zinc/73/52/22/562735222.db2.gz RPCDXSLPDDMLJW-AREMUKBSSA-N 0 3 584.765 4.978 1 30 KJEFHN COc1ccc(N(Cc2cccc(C#N)n2)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(F)nc3C)CC2)cc1 ZINC000073198476 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Cc1cc(C)c(-c2nc3cc(N4CCNCC4)ncc3[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 ZINC000095583995 562773087 /nfs/dbraw/zinc/77/30/87/562773087.db2.gz XXSXHAXCDDVVBR-UHFFFAOYSA-N 0 3 519.653 4.543 1 30 KJEFHN CCc1ccc(/C=C\C(=O)NCC2c3cc(OC)c(OC)cc3CC3C4c5cc(OC)c(OC)cc5CC(C(C#N)N23)N4C)cc1 ZINC000095586142 562773833 /nfs/dbraw/zinc/77/38/33/562773833.db2.gz CWAVGBBEHISSAA-BXGKOTLKSA-N 0 3 622.766 4.884 1 30 KJEFHN O=C(C[C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccccc2)C(=O)[C@]2(C[C@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)C1 ZINC000095586228 562773902 /nfs/dbraw/zinc/77/39/02/562773902.db2.gz YPJPJVJYEPAABA-QKHZYRMWSA-N 0 3 667.810 4.905 1 30 KJEFHN O=C(C[C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)[C@]2(C[C@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)C1 ZINC000095587441 562774299 /nfs/dbraw/zinc/77/42/99/562774299.db2.gz MKAYDZNCHVJHQA-FKJQTBCWSA-N 0 3 712.807 4.814 1 30 KJEFHN CC(C)=CCC12OCC3C(CN4CCCCC4)C(C=C4C(=O)c5c(O)cc6c(c5OC431)C=CC(C)(C)O6)C2=O ZINC000095588731 562774744 /nfs/dbraw/zinc/77/47/44/562774744.db2.gz KKWLNGWRTMSKDF-JTFRKZAXSA-N 0 3 531.649 4.873 1 30 KJEFHN CC[NH+](CC)C[C@@H]1[C@H]2CO[C@@]3(CC=C(C)C)C(=O)[C@@H]1C=C1C(=O)c4c([O-])c5c(cc4O[C@]123)OC(C)(C)C=C5 ZINC000095591234 562775544 /nfs/dbraw/zinc/77/55/44/562775544.db2.gz PQOWXLIJPOSJDF-OWLAPSOSSA-N 0 3 519.638 4.729 1 30 KJEFHN CC[NH+](CC)CC1C2COC3(CC=C(C)C)C(=O)C1C=C1C(=O)c4c([O-])c5c(cc4OC123)OC(C)(C)C=C5 ZINC000095591234 562775543 /nfs/dbraw/zinc/77/55/43/562775543.db2.gz PQOWXLIJPOSJDF-OWLAPSOSSA-N 0 3 519.638 4.729 1 30 KJEFHN CCCC[C@@H](CC)COC(=O)/C=C/c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CCN1C ZINC000095591854 562775765 /nfs/dbraw/zinc/77/57/65/562775765.db2.gz UEPURLTVLUBLNB-CLSSMBRJSA-N 0 3 511.659 4.791 1 30 KJEFHN CCCCC(CC)COC(=O)/C=C\c1cc(OC)c(O)c2c1CC1C3C=C(OC)C(=O)CC23CCN1C ZINC000095591854 562775762 /nfs/dbraw/zinc/77/57/62/562775762.db2.gz UEPURLTVLUBLNB-CLSSMBRJSA-N 0 3 511.659 4.791 1 30 KJEFHN CCCC[C@H](CC)COC(=O)/C=C/c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CCN1C ZINC000095591855 562775759 /nfs/dbraw/zinc/77/57/59/562775759.db2.gz UEPURLTVLUBLNB-LJRCDXDHSA-N 0 3 511.659 4.791 1 30 KJEFHN COc1ccccc1/C=C1\CN(C(=O)C[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)C[C@@]2(C[C@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)C1=O ZINC000095592741 562775985 /nfs/dbraw/zinc/77/59/85/562775985.db2.gz GRNVKQKRRGMSRY-LCXIOLFPSA-N 0 3 697.836 4.914 1 30 KJEFHN NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C(=O)NCc5cccnc5)cc4)c3)nn2CCCN2CCSCC2)C1 ZINC000095593301 562776189 /nfs/dbraw/zinc/77/61/89/562776189.db2.gz IFCUEJZPEUAURM-UHFFFAOYSA-N 0 3 654.240 4.804 1 30 KJEFHN NC(=O)C(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCOCC2)C1 ZINC000095593960 562776360 /nfs/dbraw/zinc/77/63/60/562776360.db2.gz GEJJNKSHZCULKC-UHFFFAOYSA-N 0 3 685.656 4.639 1 30 KJEFHN COc1[nH]nc2ncc(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)cc21 ZINC000095594986 562776596 /nfs/dbraw/zinc/77/65/96/562776596.db2.gz PJUBIESWUWVCHJ-UHFFFAOYSA-N 0 3 562.596 4.693 1 30 KJEFHN COc1ccc(C#Cc2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)Nc5cccc(F)c5)C[C@H]34)cc2)cc1 ZINC000095599732 562778260 /nfs/dbraw/zinc/77/82/60/562778260.db2.gz NFUVCDACYBTMFH-IDZRBWSNSA-N 0 3 513.613 4.691 1 30 KJEFHN COc1ccc(C#Cc2ccc([C@@H]3[C@H](CO)N4CCCCN(C(=O)Nc5cccc(F)c5)C[C@@H]34)cc2)cc1 ZINC000095600020 562778578 /nfs/dbraw/zinc/77/85/78/562778578.db2.gz NFUVCDACYBTMFH-DTXPUJKBSA-N 0 3 513.613 4.691 1 30 KJEFHN COc1ccc(C#Cc2ccc([C@@H]3[C@H](CO)N4CCCCN(C(=O)Nc5ccc(F)cc5)C[C@@H]34)cc2)cc1 ZINC000095605436 562781507 /nfs/dbraw/zinc/78/15/07/562781507.db2.gz NLEUEIXLKXXQPH-DTXPUJKBSA-N 0 3 513.613 4.691 1 30 KJEFHN CC[C@H]1OC(=O)C(C)=C([O-])[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@](C)(OCC#Cc2cccs2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C ZINC000095606664 562782282 /nfs/dbraw/zinc/78/22/82/562782282.db2.gz OQQFVYBNXYBBJT-FBAQJXCFSA-N 0 3 743.964 4.559 1 30 KJEFHN CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCc3ccc(C#N)cc3)C(=O)O[C@@]21C ZINC000095609822 562784001 /nfs/dbraw/zinc/78/40/01/562784001.db2.gz LWMDBGAHYLUEBN-PABJEWGFSA-N 0 3 726.912 4.508 1 30 KJEFHN C=CCO[C@@H]1C[C@@H](C)C(=O)[C@H](C)[C@@]2(C)OC(=O)O[C@@H]2[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccs2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O ZINC000095612990 562785955 /nfs/dbraw/zinc/78/59/55/562785955.db2.gz FKVHSWPOULQERR-IGXVEBERSA-N 0 3 751.936 4.718 1 30 KJEFHN COC[C@H]1OC(=O)C(CN(C)c2ccncc2)=C2C(=O)C(=O)C3=C([C@H](OC(=O)CCCCN(C)c4ccc([N+](=O)[O-])c5nonc54)C[C@]4(C)C(=O)CC[C@@H]34)[C@]21C ZINC000095615799 562787564 /nfs/dbraw/zinc/78/75/64/562787564.db2.gz SHPAUVAVPOMLGP-KKDDOVGTSA-N 0 3 770.796 4.723 1 30 KJEFHN COc1ccc(C#Cc2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)Nc5ccc(F)cc5)C[C@H]34)cc2)cc1 ZINC000095873788 562790181 /nfs/dbraw/zinc/79/01/81/562790181.db2.gz NLEUEIXLKXXQPH-IDZRBWSNSA-N 0 3 513.613 4.691 1 30 KJEFHN COc1ccc(C#Cc2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)Nc5ccccc5F)C[C@H]34)cc2)cc1 ZINC000095874955 562790150 /nfs/dbraw/zinc/79/01/50/562790150.db2.gz KAEMBLIODMKWKM-IDZRBWSNSA-N 0 3 513.613 4.691 1 30 KJEFHN COc1ccc(C#Cc2ccc([C@@H]3[C@@H]4CN(C(=O)Nc5ccccc5F)CCCCN4[C@@H]3CO)cc2)cc1 ZINC000095874956 562790153 /nfs/dbraw/zinc/79/01/53/562790153.db2.gz KAEMBLIODMKWKM-FRXPANAUSA-N 0 3 513.613 4.691 1 30 KJEFHN COc1ccc(C#Cc2ccc([C@@H]3[C@H](CO)N4CCCCN(C(=O)Nc5ccccc5F)C[C@@H]34)cc2)cc1 ZINC000095874958 562790144 /nfs/dbraw/zinc/79/01/44/562790144.db2.gz KAEMBLIODMKWKM-DTXPUJKBSA-N 0 3 513.613 4.691 1 30 KJEFHN COc1ccc(C#Cc2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)Nc5ccccc5F)C[C@H]34)cc2)cc1 ZINC000095874959 562790158 /nfs/dbraw/zinc/79/01/58/562790158.db2.gz KAEMBLIODMKWKM-OCBJUFRSSA-N 0 3 513.613 4.691 1 30 KJEFHN COc1ccc(C#Cc2ccc([C@H]3[C@@H]4CN(C(=O)Nc5ccccc5F)CCCCN4[C@@H]3CO)cc2)cc1 ZINC000095874962 562790147 /nfs/dbraw/zinc/79/01/47/562790147.db2.gz KAEMBLIODMKWKM-JBOQNHBVSA-N 0 3 513.613 4.691 1 30 KJEFHN COc1ccc(C#Cc2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)Nc5cccc(F)c5)C[C@H]34)cc2)cc1 ZINC000095875070 562790161 /nfs/dbraw/zinc/79/01/61/562790161.db2.gz NFUVCDACYBTMFH-OCBJUFRSSA-N 0 3 513.613 4.691 1 30 KJEFHN C=C1[C@H]2C[C@@H]3[C@@H](OC(C)=O)[C@H](OC(C)=O)C(C)=C(C(=O)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1OC(=O)C[C@H](c1ccccc1)N(C)C)C3(C)C ZINC000095910314 519081480 /nfs/dbraw/zinc/08/14/80/519081480.db2.gz AUGFKZXAYBYRAD-PLOJCQFFSA-N 0 3 709.833 4.846 1 30 biogenic,in-vitro KJEFHN C=C1[C@H](OC(=O)C[C@@H](c2ccccc2)N(C)C)CC[C@@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]34[C@H](C)C(=O)C[C@@H]([C@H](OC(C)=O)[C@]123)C4(C)C ZINC000095918922 565188895 /nfs/dbraw/zinc/18/88/95/565188895.db2.gz MLDJHRMLCGGPCX-QJMHQZJZSA-N 0 3 651.797 4.994 1 30 biogenic,in-vitro KJEFHN COCCN1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cccn([C@@H](C)c5ccc(F)c(F)c5)c4=O)cc3c2)CC1 ZINC000096176184 562792175 /nfs/dbraw/zinc/79/21/75/562792175.db2.gz RHAFCGFSTKPORR-QHCPKHFHSA-N 0 3 599.682 4.588 1 30 KJEFHN C[C@@H](c1cc(F)c(F)c(F)c1)n1cccc(C(=O)NCC#Cc2ccc3nccc(OC[C@@H]4CCCN(CCN5CCOCC5)C4)c3c2)c1=O ZINC000096176251 562792260 /nfs/dbraw/zinc/79/22/60/562792260.db2.gz KYRKFMANXRJXKR-XTEPFMGCSA-N 0 3 687.763 4.628 1 30 KJEFHN Cc1ncnc(C)c1C(=O)NCC[C@@H](C)N1CCC(N2C(=O)N(C3CCCCC3)C[C@H]2c2cccc(C#N)c2)CC1 ZINC000096285462 562795707 /nfs/dbraw/zinc/79/57/07/562795707.db2.gz MBWNJJUXRXDXKX-MNNSJKJDSA-N 0 3 557.743 4.750 1 30 KJEFHN Cc1ncnc(C)c1C(=O)NCC[C@H](C)N1CCC(N2C(=O)N(C3CCCCC3)C[C@H]2c2cccc(C#N)c2)CC1 ZINC000096285463 562795687 /nfs/dbraw/zinc/79/56/87/562795687.db2.gz MBWNJJUXRXDXKX-ZTOMLWHTSA-N 0 3 557.743 4.750 1 30 KJEFHN Cc1ncnc(C)c1C(=O)NCC[C@@H](C)N1CCC(N2C(=O)N(C3CCCCC3)C[C@@H]2c2cccc(C#N)c2)CC1 ZINC000096285464 562795750 /nfs/dbraw/zinc/79/57/50/562795750.db2.gz MBWNJJUXRXDXKX-KPURRNSFSA-N 0 3 557.743 4.750 1 30 KJEFHN Cc1ncnc(C)c1C(=O)NCC[C@H](C)N1CCC(N2C(=O)N(C3CCCCC3)C[C@@H]2c2cccc(C#N)c2)CC1 ZINC000096285465 562795763 /nfs/dbraw/zinc/79/57/63/562795763.db2.gz MBWNJJUXRXDXKX-PZGXJGMVSA-N 0 3 557.743 4.750 1 30 KJEFHN C=C1CC[C@@H]2[C@](C)(COC(=O)C3CCN(C)CC3)[C@H](OC(=O)C3CCN(C)CC3)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O ZINC000096924237 562802304 /nfs/dbraw/zinc/80/23/04/562802304.db2.gz NHVGKXHZMZRJHM-PKUOXGNGSA-N 0 3 582.782 4.553 1 30 KJEFHN COC(=O)C1=C(C)[NH+]=C(C)C(=C([O-])OC)N1c1cccc(NC(=S)NCCCN2CCN(C3CCCCC3)CC2)c1 ZINC000100884368 562808400 /nfs/dbraw/zinc/80/84/00/562808400.db2.gz YWHWSSAOCVODQE-BYCLXTJYSA-N 0 3 584.787 4.784 1 30 KJEFHN CCN(CCCCNC1=CC(=O)C(NCCCCN(CC)Cc2ccccc2OC)=CC1=O)Cc1ccccc1OC ZINC000101149199 562809485 /nfs/dbraw/zinc/80/94/85/562809485.db2.gz IHFVYVHVDULYKF-UHFFFAOYSA-N 0 3 576.782 4.707 1 30 KJEFHN O=c1c(=O)c(NCC(F)(F)C(F)(F)C(F)(F)F)c1NC/C=C\COc1csc(CN2CCCCC2)c1 ZINC000102198365 562812912 /nfs/dbraw/zinc/81/29/12/562812912.db2.gz JBQBSKQUWKCHBI-DJWKRKHSSA-N 0 3 543.505 4.622 1 30 KJEFHN CCN(Cc1ccc(C#N)cc1)C(=O)C1CCN(CCCN(C(=O)C2CCN(C(C)=O)CC2)c2cccc(Cl)c2)CC1 ZINC000103234229 562818524 /nfs/dbraw/zinc/81/85/24/562818524.db2.gz KGPSWGYQYVBPIP-UHFFFAOYSA-N 0 3 592.184 4.954 1 30 KJEFHN CCc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1ccncc1 ZINC000103270431 562822879 /nfs/dbraw/zinc/82/28/79/562822879.db2.gz PTTYMRAGPUTIAF-AWEZNQCLSA-N 0 3 517.508 4.890 1 30 KJEFHN CCc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)[N-][C@@H](C)C(F)(F)F)cn1)n2-c1cc[nH+]cc1 ZINC000103270431 562822878 /nfs/dbraw/zinc/82/28/78/562822878.db2.gz PTTYMRAGPUTIAF-AWEZNQCLSA-N 0 3 517.508 4.890 1 30 KJEFHN CCc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)[N-][C@@H](C)C(F)(F)F)cn1)n2-c1ccncc1 ZINC000103270431 562822877 /nfs/dbraw/zinc/82/28/77/562822877.db2.gz PTTYMRAGPUTIAF-AWEZNQCLSA-N 0 3 517.508 4.890 1 30 KJEFHN Cc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1ccncc1 ZINC000103270460 562822898 /nfs/dbraw/zinc/82/28/98/562822898.db2.gz LXUCNILCNPPDEP-AWEZNQCLSA-N 0 3 503.481 4.636 1 30 KJEFHN Cc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)[N-][C@@H](C)C(F)(F)F)cn1)n2-c1cc[nH+]cc1 ZINC000103270460 562822897 /nfs/dbraw/zinc/82/28/97/562822897.db2.gz LXUCNILCNPPDEP-AWEZNQCLSA-N 0 3 503.481 4.636 1 30 KJEFHN Cc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)[N-][C@@H](C)C(F)(F)F)cn1)n2-c1ccncc1 ZINC000103270460 562822896 /nfs/dbraw/zinc/82/28/96/562822896.db2.gz LXUCNILCNPPDEP-AWEZNQCLSA-N 0 3 503.481 4.636 1 30 KJEFHN C=CCN(C)CC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(OC)cc2)c1 ZINC000114349088 562828108 /nfs/dbraw/zinc/82/81/08/562828108.db2.gz NRBGHJOLFXFDFP-AREMUKBSSA-N 0 3 524.625 4.651 1 30 KJEFHN C=CCN(C)CC[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(OC)cc2)c1 ZINC000114349089 562828130 /nfs/dbraw/zinc/82/81/30/562828130.db2.gz NRBGHJOLFXFDFP-SANMLTNESA-N 0 3 524.625 4.651 1 30 KJEFHN COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccccc2C#N)n1 ZINC000138508057 562831961 /nfs/dbraw/zinc/83/19/61/562831961.db2.gz STHUXXRAITVCDA-UHFFFAOYSA-N 0 3 526.519 4.736 1 30 KJEFHN COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2ccccc2C#N)n1 ZINC000138508200 562831959 /nfs/dbraw/zinc/83/19/59/562831959.db2.gz HFEBCIMVOAUORI-UHFFFAOYSA-N 0 3 544.509 4.875 1 30 KJEFHN CCN1c2ccc(OCCCN(CCc3cccnc3)Cc3cccc(C#N)c3)cc2N(C)C(=O)C(C)(C)C1=O ZINC000139557008 562832612 /nfs/dbraw/zinc/83/26/12/562832612.db2.gz OXMXIXOKIIPOHL-UHFFFAOYSA-N 0 3 539.680 4.823 1 30 KJEFHN CCN1c2ccc(OCCCN(CCn3ccc4ccoc4c3=O)Cc3ccc(C#N)cc3)cc2N(C)C(=O)C(C)(C)C1=O ZINC000139568557 562832620 /nfs/dbraw/zinc/83/26/20/562832620.db2.gz UVMFWOKHXJEFRH-UHFFFAOYSA-N 0 3 595.700 4.793 1 30 KJEFHN Cc1ccc(C(=O)Nc2cccc(C(C)(C)C#N)c2)cc1Nc1ncnc2cnc(N3CCCN(C)CC3)nc21 ZINC000140610353 562833232 /nfs/dbraw/zinc/83/32/32/562833232.db2.gz RFZTXBLSVNFPGR-UHFFFAOYSA-N 0 3 535.656 4.667 1 30 KJEFHN C#CC1(NCc2cc(-c3ccc4c(n3)nc(N3CCOC[C@@H]3C)nc4N3CCOC[C@@H]3C)ccc2OC)CCCCC1 ZINC000143480665 562835059 /nfs/dbraw/zinc/83/50/59/562835059.db2.gz KKQILZMBUFXGDU-ZEQRLZLVSA-N 0 3 570.738 4.576 1 30 KJEFHN Cc1ccc(C(=O)Nc2cccc(C(C)(C)C#N)c2)cc1Nc1ncnc2cnc(N(C)CCN(C)C)nc21 ZINC000148181875 562840451 /nfs/dbraw/zinc/84/04/51/562840451.db2.gz OMKJGAWAPMMUIQ-UHFFFAOYSA-N 0 3 523.645 4.523 1 30 KJEFHN Cc1ccc(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1Nc1ncnc2cnc(N3CCCN(C)CC3)nc21 ZINC000148229412 562840590 /nfs/dbraw/zinc/84/05/90/562840590.db2.gz BTVFKWIZKYXOSP-UHFFFAOYSA-N 0 3 561.572 4.757 1 30 KJEFHN Cc1ccc(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1Nc1ncnc2cnc(N(C)CCN(C)C)nc21 ZINC000148232385 562840633 /nfs/dbraw/zinc/84/06/33/562840633.db2.gz JMZCMSCXNFDZTF-UHFFFAOYSA-N 0 3 549.561 4.612 1 30 KJEFHN COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc(F)c2C#N)n1 ZINC000148455042 562841347 /nfs/dbraw/zinc/84/13/47/562841347.db2.gz FYLYHBWFNYFXQV-UHFFFAOYSA-N 0 3 544.509 4.875 1 30 KJEFHN COc1ccc(C#N)c(Oc2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc2C(F)(F)F)c1 ZINC000148455253 562841365 /nfs/dbraw/zinc/84/13/65/562841365.db2.gz AHVUFWOEFZHVFY-UHFFFAOYSA-N 0 3 556.545 4.744 1 30 KJEFHN CCc1ncnc(-c2ccc(C(=O)N3CC[C@H](N4CCC(C)CC4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148670474 562841647 /nfs/dbraw/zinc/84/16/47/562841647.db2.gz CEWBWRHLEANWFL-QHCPKHFHSA-N 0 3 529.088 4.683 1 30 KJEFHN CCc1ncnc(-c2ccc(C(=O)N3CC[C@@H](N4CCC(C)CC4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148670682 562841607 /nfs/dbraw/zinc/84/16/07/562841607.db2.gz CEWBWRHLEANWFL-HSZRJFAPSA-N 0 3 529.088 4.683 1 30 KJEFHN CC[NH2+]CC/C=C1/C[C@@H](c2cc(CO)cc(NC[C@H](C)O)c2)C#C[C@H]2CC(=O)Oc3cc([O-])c(cc32)C[C@H]([C@]2(O)CCC[C@@H]3CC(=O)CC[C@@H]32)OC1=O ZINC000150344587 517667545 /nfs/dbraw/zinc/66/75/45/517667545.db2.gz JCQUNRMETBJERU-UTBAQMIMSA-N 0 3 728.883 4.542 1 30 biogenic,in-vitro KJEFHN C/C=C1/C[C@@H](c2cccc([C@@H](O)C[NH2+]C)c2)C#C[C@H]2CC(=O)Oc3cc([O-])c(cc32)C[C@H]([C@]2(O)CCC[C@H]3CC(=O)CC[C@H]32)OC1=O ZINC000150344628 291854688 /nfs/dbraw/zinc/85/46/88/291854688.db2.gz ZNVBAGQOWQJCKJ-WOOWODSNSA-N 0 3 641.761 4.530 1 30 biogenic,in-vitro KJEFHN CN[C@@H](CC(=O)O[C@H]1CC[C@]2(C)[C@H]([C@@H](OC(C)=O)[C@@H]3CC(=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(=O)c2cccnc2)C3(C)C)[C@]12CO2)c1ccccc1 ZINC000150355914 291866383 /nfs/dbraw/zinc/86/63/83/291866383.db2.gz WBELIWHXAWQQHE-DJDCZGGPSA-N 0 3 716.828 4.864 1 30 biogenic,in-vitro KJEFHN CCCN(CCC)Cc1ccc(C(=O)NC2=C3C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)C=CC=C(C)C(=O)NC(=CC2=O)C3=O)cc1 ZINC000150542983 562844277 /nfs/dbraw/zinc/84/42/77/562844277.db2.gz USKXMNONYIRXCO-ZDHKGVJKSA-N 0 3 762.945 4.814 1 30 KJEFHN CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CCCCC4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1 ZINC000167397481 562850765 /nfs/dbraw/zinc/85/07/65/562850765.db2.gz OKGVTZIBZSTGQP-UHFFFAOYSA-N 0 3 522.697 4.730 1 30 KJEFHN CCc1ncnc(-c2cc(Cl)c(C(=O)N3CCC4(CN(C)C4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167478929 562850898 /nfs/dbraw/zinc/85/08/98/562850898.db2.gz SBXOIJSXOMPXNF-UHFFFAOYSA-N 0 3 535.479 4.558 1 30 KJEFHN CCC1=C[C@@H]2CN(C1)CCc1c3ccccc3[nH]c1[C@@](C=O)(c1cc3c(cc1OC)N(C)[C@H]1[C@]34CCN3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000169295639 562852400 /nfs/dbraw/zinc/85/24/00/562852400.db2.gz FORDDGQEBKGBKC-QYFVRUCASA-N 0 3 762.948 4.822 1 30 KJEFHN O=C1/C(=C\c2ccccc2)S/C(=N\c2ccccc2)N1C[C@@H](O)CN1CCN(C2CCCCC2)CC1 ZINC000169307380 562853797 /nfs/dbraw/zinc/85/37/97/562853797.db2.gz SANBTOOACCJQFQ-ZSYMOUCSSA-N 0 3 504.700 4.602 1 30 KJEFHN O=C1/C(=C\c2ccccc2)S/C(=N\c2ccccc2)N1C[C@H](O)CN1CCN(C2CCCCC2)CC1 ZINC000169307381 562853824 /nfs/dbraw/zinc/85/38/24/562853824.db2.gz SANBTOOACCJQFQ-IRZACDTJSA-N 0 3 504.700 4.602 1 30 KJEFHN CSCC[C@@H]1C(=O)C(=C(CC23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)NCC(C)(C)CN(C)C)C(=O)N1C(C)=O ZINC000169309195 562854272 /nfs/dbraw/zinc/85/42/72/562854272.db2.gz UYEWYGHIUBXSEC-KRMUPGQESA-N 0 3 531.807 4.884 1 30 KJEFHN CSCC[C@H]1C(=O)C(=C(CC23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)NCC(C)(C)CN(C)C)C(=O)N1C(C)=O ZINC000169309197 562854254 /nfs/dbraw/zinc/85/42/54/562854254.db2.gz UYEWYGHIUBXSEC-AEYKTDOOSA-N 0 3 531.807 4.884 1 30 KJEFHN C[C@@H]1C[C@@H](OC(=O)/C=C/c2ccccc2)[C@@H]([C@@H]2CN(C)CCN(C)C2=O)[C@H](OC(=O)/C=C/c2ccccc2)[C@]2(C)C(=O)C=C[C@@H]12 ZINC000169322676 562856830 /nfs/dbraw/zinc/85/68/30/562856830.db2.gz OYKJXIPWLDGVHR-RXMRMEAXSA-N 0 3 610.751 4.674 1 30 KJEFHN C[C@@H]1C[C@@H](OC(=O)/C=C/c2ccccc2)[C@@H]([C@H]2CN(C)CCN(C)C2=O)[C@H](OC(=O)/C=C/c2ccccc2)[C@]2(C)C(=O)C=C[C@@H]12 ZINC000169322679 562856824 /nfs/dbraw/zinc/85/68/24/562856824.db2.gz OYKJXIPWLDGVHR-YBQDJSNNSA-N 0 3 610.751 4.674 1 30 KJEFHN CCN1CCN(CCNC(=O)[C@@H](Oc2cc3c4c(cnc3cc2OC)n(C)nc4-c2ccc(C#N)cc2)c2ccc(F)cc2)CC1 ZINC000169704816 562869116 /nfs/dbraw/zinc/86/91/16/562869116.db2.gz ZHJLPRDMDVRPOU-UMSFTDKQSA-N 0 3 621.717 4.682 1 30 KJEFHN CCN1CCN(CCNC(=O)[C@H](Oc2cc3c4c(cnc3cc2OC)n(C)nc4-c2ccc(C#N)cc2)c2ccc(F)cc2)CC1 ZINC000169704817 562869157 /nfs/dbraw/zinc/86/91/57/562869157.db2.gz ZHJLPRDMDVRPOU-UUWRZZSWSA-N 0 3 621.717 4.682 1 30 KJEFHN COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1O[C@@H](C(=O)NCCN(C)C)c1ccc(F)cc1 ZINC000169704818 562869122 /nfs/dbraw/zinc/86/91/22/562869122.db2.gz RRUMHRGSUHJEPD-SSEXGKCCSA-N 0 3 552.610 4.606 1 30 KJEFHN COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1O[C@H](C(=O)NCCN(C)C)c1ccc(F)cc1 ZINC000169704819 562869136 /nfs/dbraw/zinc/86/91/36/562869136.db2.gz RRUMHRGSUHJEPD-PMERELPUSA-N 0 3 552.610 4.606 1 30 KJEFHN C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N5CCN(C(=O)[C@@H]6CCCN6C(=O)c6ccc7ccccc7n6)CC5)C[C@]4(C)[C@H]3CC[C@@]21C ZINC000197909774 562872602 /nfs/dbraw/zinc/87/26/02/562872602.db2.gz HOUNMJYTCWEHQD-WGQHWTFVSA-N 0 3 652.880 4.730 1 30 KJEFHN CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCCN3CCCC3)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2[C@H]1CCO ZINC000198685043 562872827 /nfs/dbraw/zinc/87/28/27/562872827.db2.gz KRBOYVJOHNAAFC-LIIBOVGXSA-N 0 3 585.774 4.814 1 30 KJEFHN CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCCN3CCCC3)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2[C@@H]1CCO ZINC000198685076 562872851 /nfs/dbraw/zinc/87/28/51/562872851.db2.gz KRBOYVJOHNAAFC-WHAQVLKXSA-N 0 3 585.774 4.814 1 30 KJEFHN CO[C@H](CO)Cn1c(C#N)cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc54)CC3)ccc21 ZINC000221785516 562879290 /nfs/dbraw/zinc/87/92/90/562879290.db2.gz QXVQPHOTRMOPJS-NRFANRHFSA-N 0 3 558.630 4.706 1 30 KJEFHN N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc54)CC3)ccc2n1Cc1cn[nH]n1 ZINC000221785732 562879293 /nfs/dbraw/zinc/87/92/93/562879293.db2.gz QFXSVAILBORUFA-UHFFFAOYSA-N 0 3 551.602 4.865 1 30 KJEFHN COC[C@H](O)Cn1c(C#N)cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc54)CC3)ccc21 ZINC000221789754 562879281 /nfs/dbraw/zinc/87/92/81/562879281.db2.gz XIJLQIRAWOEATH-OAQYLSRUSA-N 0 3 558.630 4.706 1 30 KJEFHN COC[C@@H](O)Cn1c(C#N)cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc54)CC3)ccc21 ZINC000221789818 562879296 /nfs/dbraw/zinc/87/92/96/562879296.db2.gz XIJLQIRAWOEATH-NRFANRHFSA-N 0 3 558.630 4.706 1 30 KJEFHN CO[C@@H](CO)Cn1c(C#N)cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc54)CC3)ccc21 ZINC000221791366 562879306 /nfs/dbraw/zinc/87/93/06/562879306.db2.gz QXVQPHOTRMOPJS-OAQYLSRUSA-N 0 3 558.630 4.706 1 30 KJEFHN C[C@@H](C(N)=O)n1c(C#N)cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc54)CC3)ccc21 ZINC000221791890 562879266 /nfs/dbraw/zinc/87/92/66/562879266.db2.gz DFMXVFSCNICRHG-HNNXBMFYSA-N 0 3 541.603 4.745 1 30 KJEFHN C[C@H](C(N)=O)n1c(C#N)cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc54)CC3)ccc21 ZINC000221791955 562879304 /nfs/dbraw/zinc/87/93/04/562879304.db2.gz DFMXVFSCNICRHG-OAHLLOKOSA-N 0 3 541.603 4.745 1 30 KJEFHN N[C@H](C(=O)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)[C@@H](c1ccc(F)cc1)c1cc(F)cc(F)c1 ZINC000222606693 562879881 /nfs/dbraw/zinc/87/98/81/562879881.db2.gz CEQDBIUAQKDHKK-NPLHHVMXSA-N 0 3 656.599 4.919 1 30 KJEFHN CC(=O)Nc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCN3CCN(c4cc(C#N)cc(C(F)(F)F)c4)CC3)CC2)cc1 ZINC000253676072 562882748 /nfs/dbraw/zinc/88/27/48/562882748.db2.gz LXMMBRNGXUZPDD-OKDASEJXSA-N 0 3 577.673 4.585 1 30 KJEFHN CCCCCCCCCCCC(=O)N(CCCNC(=O)[C@H](N)Cc1ccccc1)CCCNC(=O)[C@H](N)Cc1ccccc1 ZINC000299839920 562888354 /nfs/dbraw/zinc/88/83/54/562888354.db2.gz TZJHMPIYNHJORW-CZNDPXEESA-N 0 3 607.884 4.889 1 30 KJEFHN CCCCCCCCCCCC(=O)N(CCCNC(=O)[C@@H](N)Cc1ccccc1)CCCNC(=O)[C@@H](N)Cc1ccccc1 ZINC000299839921 562888348 /nfs/dbraw/zinc/88/83/48/562888348.db2.gz TZJHMPIYNHJORW-LQJZCPKCSA-N 0 3 607.884 4.889 1 30 KJEFHN O=C(N[O-])[C@@]1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)c(Cl)c2)CCC2(C1)CC[NH2+]CC2 ZINC000299862012 562893479 /nfs/dbraw/zinc/89/34/79/562893479.db2.gz MKCKIGOKGYMJOH-JOCHJYFZSA-N 0 3 548.967 4.603 1 30 KJEFHN O=C(N[O-])[C@]1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)c(Cl)c2)CCC2(C1)CC[NH2+]CC2 ZINC000299862014 562893500 /nfs/dbraw/zinc/89/35/00/562893500.db2.gz MKCKIGOKGYMJOH-QFIPXVFZSA-N 0 3 548.967 4.603 1 30 KJEFHN COc1ccc(CCN=C(C)Nc2ccc3c(c2)[C@@H](NC(=O)c2ccc(Br)cc2)[C@H](O)C3)cc1 ZINC000473086345 562897063 /nfs/dbraw/zinc/89/70/63/562897063.db2.gz HIAHAOIBWTWJRB-CLJLJLNGSA-N 0 3 522.443 4.919 1 30 KJEFHN CC[C@@H]1CN(C)[C@H]2Cc3c4ccccc4[nH]c3C(N=Nc3ccc(Br)cn3)C[C@H]1[C@@H]2C(=O)OC ZINC000473101824 562898083 /nfs/dbraw/zinc/89/80/83/562898083.db2.gz KSGUZOYRVXFLMZ-LMRMYWATSA-N 0 3 524.463 4.833 1 30 KJEFHN CC[C@H]1CN(C)[C@H]2Cc3c4ccccc4[nH]c3C(N=Nc3ccc(Br)cn3)C[C@H]1[C@@H]2C(=O)OC ZINC000473101836 562898100 /nfs/dbraw/zinc/89/81/00/562898100.db2.gz KSGUZOYRVXFLMZ-ONBSAPLUSA-N 0 3 524.463 4.833 1 30 KJEFHN C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(CC2CCCCC2)CCCN(S(=O)(=O)c2ccc(N3CCOCC3)cc2)C1 ZINC000653709108 562908024 /nfs/dbraw/zinc/90/80/24/562908024.db2.gz FCKHYXZVJPMMAT-UHFFFAOYSA-N 0 3 658.931 4.746 1 30 KJEFHN O=C1/C(=C/c2ccc([O-])c(C[NH+]3CCCCC3)c2)CNC/C1=C\c1ccc([O-])c(C[NH+]2CCCCC2)c1 ZINC000653710293 562908149 /nfs/dbraw/zinc/90/81/49/562908149.db2.gz PDCVMFAYHATVLP-RYQLWAFASA-N 0 3 501.671 4.709 1 30 KJEFHN Cc1c2cc(C#N)n(CCO)c2ccc1CN1CCC(Nc2ncnc3sc(CC(F)(F)F)cc32)CC1 ZINC000653719638 562908703 /nfs/dbraw/zinc/90/87/03/562908703.db2.gz UETJRHPTKZEBKL-UHFFFAOYSA-N 0 3 528.604 5.000 1 30 KJEFHN COc1cc2c(cc(C#N)n2CC(N)=O)c(C)c1CN1CCC(Nc2ncnc3sc(CC(F)(F)F)cc32)CC1 ZINC000653721440 562908748 /nfs/dbraw/zinc/90/87/48/562908748.db2.gz YRNWQOLFUAOQEK-UHFFFAOYSA-N 0 3 571.629 4.501 1 30 KJEFHN COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCC(N=NC(=N)N)C2(C)C ZINC000653722882 562908843 /nfs/dbraw/zinc/90/88/43/562908843.db2.gz LSCDZQIBQGIXAQ-QCFMCPCVSA-N 0 3 585.134 4.871 1 30 KJEFHN COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(C)(C)C(N=NC(=N)N)CC2 ZINC000653725538 562909087 /nfs/dbraw/zinc/90/90/87/562909087.db2.gz BVIAHDDZYFNPKK-QCFMCPCVSA-N 0 3 585.134 4.871 1 30 KJEFHN Cc1c2cc(C#N)n(Cc3c[nH]nn3)c2cc([O-])c1C[NH+]1CCC(Nc2ncnc3sc(CC(F)(F)F)cc32)CC1 ZINC000653737432 562909772 /nfs/dbraw/zinc/90/97/72/562909772.db2.gz WSMBCZJTEKBSSO-UHFFFAOYSA-N 0 3 581.628 4.879 1 30 KJEFHN COc1cc(/C=C2\CCC/C(=C\c3ccc(OCCCN4CCN(C)CC4)c(OC)c3)C2=O)ccc1OCCCN1CCN(C)CC1 ZINC000653754321 562910825 /nfs/dbraw/zinc/91/08/25/562910825.db2.gz OIEYSKKXMPMKJQ-RPZUVYPISA-N 0 3 646.873 4.956 1 30 KJEFHN C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C[C@H](NCc1ccccc1)C1=CCOC1=O ZINC000653755584 562910831 /nfs/dbraw/zinc/91/08/31/562910831.db2.gz ACWQGBLIJIETIZ-HIEKICFDSA-N 0 3 523.670 4.902 1 30 KJEFHN C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C[C@@H](NCc1ccccc1)C1=CCOC1=O ZINC000653755585 562910864 /nfs/dbraw/zinc/91/08/64/562910864.db2.gz ACWQGBLIJIETIZ-OZBBJWENSA-N 0 3 523.670 4.902 1 30 KJEFHN Cc1c(CC(=O)NCCN(C)C)c2cc(NC(=O)c3ccc(C#N)cc3)ccc2n1C(=O)c1ccc(Br)cc1 ZINC000653787459 562912456 /nfs/dbraw/zinc/91/24/56/562912456.db2.gz USHFXLVLGCEPGF-UHFFFAOYSA-N 0 3 586.490 4.745 1 30 KJEFHN COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C#N)n1 ZINC000653864178 562916161 /nfs/dbraw/zinc/91/61/61/562916161.db2.gz WDRXGELIQZMTRU-UHFFFAOYSA-N 0 3 533.080 4.714 1 30 KJEFHN CCN(CC)CCCN1C=C2C(=O)[C@@](C)(OC(=O)CCc3ccccc3)C(=O)C=C2C=C1c1ccc(C#N)cc1 ZINC000017596093 561756799 /nfs/dbraw/zinc/75/67/99/561756799.db2.gz VMCGVPZYPZIWED-XIFFEERXSA-N 0 3 537.660 4.843 3 30 KJEFHN CCN(CC)CCCN1C=C2C(=O)[C@](C)(OC(=O)CCc3ccccc3)C(=O)C=C2C=C1c1ccc(C#N)cc1 ZINC000017596094 561756821 /nfs/dbraw/zinc/75/68/21/561756821.db2.gz VMCGVPZYPZIWED-MGBGTMOVSA-N 0 3 537.660 4.843 3 30 KJEFHN