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)NC(=N)NC(=N)N1c1ccc(OCc2ccc(S(=O)(=O)Oc3cccc(C#N)c3)cc2)c(Cl)c1 ZINC000001727967 561679332 /nfs/dbraw/zinc/67/93/32/561679332.db2.gz SXDZGOSHYIQGSP-UHFFFAOYSA-N 0 3 539.017 3.744 1 30 KHEFHN CC1(C)NC(=N)NC(=N)N1c1ccc(OCc2ccc(S(=O)(=O)Oc3ccc(C#N)cc3)cc2)c(Cl)c1 ZINC000001727971 561679349 /nfs/dbraw/zinc/67/93/49/561679349.db2.gz PKCVXZDCTNXPEW-UHFFFAOYSA-N 0 3 539.017 3.744 1 30 KHEFHN CC1(C)NC(=N)NC(=N)N1c1ccc(OCc2ccc(S(=O)(=O)Oc3ccccc3C#N)cc2)c(Cl)c1 ZINC000001728477 561679460 /nfs/dbraw/zinc/67/94/60/561679460.db2.gz INFPDTBBUFMGNI-UHFFFAOYSA-N 0 3 539.017 3.744 1 30 KHEFHN CC[NH+](CC)CCOc1ccc(C[C@@](C)(C(=O)N[O-])S(=O)(=O)c2ccc(-c3ccco3)cc2)cc1 ZINC000003820503 561683281 /nfs/dbraw/zinc/68/32/81/561683281.db2.gz PJEQSSFWNBHRSL-SANMLTNESA-N 0 3 500.617 3.948 1 30 KHEFHN CCC1=C(C(N)=O)[C@@H](c2ccc(F)cc2F)N(C(=O)NCCCN2CCC(C#N)(c3ccccc3)CC2)C(=O)N1 ZINC000003979353 561692296 /nfs/dbraw/zinc/69/22/96/561692296.db2.gz PGWWSFHSBLBNGD-RUZDIDTESA-N 0 3 550.610 3.838 1 30 KHEFHN COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(C#N)(c3ccccc3)CC2)C(=O)N1 ZINC000003979354 561692220 /nfs/dbraw/zinc/69/22/20/561692220.db2.gz JXDBPRQKWGFDFQ-SANMLTNESA-N 0 3 581.620 3.762 1 30 KHEFHN COc1cc2c(cc1OCCN1CCCCC1)ncnc2N1CCN(C(=S)NCc2ccc3c(c2)OCO3)CC1 ZINC000003986740 561692978 /nfs/dbraw/zinc/69/29/78/561692978.db2.gz OPERODSHFKUEFT-UHFFFAOYSA-N 0 3 564.712 3.840 1 30 KHEFHN N#CNC(=NCCCOc1cccc(CN2CCCCC2)c1)NCCNC(=O)c1ccc(N=[N+]=[N-])cc1 ZINC000013456538 561713670 /nfs/dbraw/zinc/71/36/70/561713670.db2.gz KCIRGKUCOMHQQE-UHFFFAOYSA-N 0 3 503.611 3.829 1 30 KHEFHN N#CNC(=NCCNC(=O)CCCc1ccccc1)NCCCOc1cccc(CN2CCCCC2)c1 ZINC000013456606 561713731 /nfs/dbraw/zinc/71/37/31/561713731.db2.gz SGJWVPNPXHYIGM-UHFFFAOYSA-N 0 3 504.679 3.597 1 30 KHEFHN N#CNC(=NCCCNC(=O)CCc1ccccc1)NCCCOc1cccc(CN2CCCCC2)c1 ZINC000013456609 561713734 /nfs/dbraw/zinc/71/37/34/561713734.db2.gz UAWFAILHFVXMBS-UHFFFAOYSA-N 0 3 504.679 3.597 1 30 KHEFHN COc1cc2c(cc1OCCN1CCCCC1)ncnc2N1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000013475656 561714680 /nfs/dbraw/zinc/71/46/80/561714680.db2.gz NAICBUGWESMBMT-UHFFFAOYSA-N 0 3 515.618 3.729 1 30 KHEFHN CC[NH+](CC)CCOc1ccc(C[C@](C)(C(=O)N[O-])S(=O)(=O)c2ccc(-c3ccco3)cc2)cc1 ZINC000013520911 561717062 /nfs/dbraw/zinc/71/70/62/561717062.db2.gz PJEQSSFWNBHRSL-AREMUKBSSA-N 0 3 500.617 3.948 1 30 KHEFHN N#Cc1c2nc(I)nc(N3CCN(CCc4ccccc4)CC3)c2n2c1CCCC2 ZINC000013559635 561719629 /nfs/dbraw/zinc/71/96/29/561719629.db2.gz HTTPBCMCJZSPEO-UHFFFAOYSA-N 0 3 512.399 3.609 1 30 KHEFHN CCOCCOCCOc1cccc(N2CCN(CCCCc3c[nH]c4ccc(C(N)=O)cc34)CC2)c1C#N ZINC000013582458 561720149 /nfs/dbraw/zinc/72/01/49/561720149.db2.gz ZSUFDIUGZONWRS-UHFFFAOYSA-N 0 3 533.673 3.715 1 30 KHEFHN C=CCNc1nc(NCC=C)nc(N2CCC(NC[C@@H](c3ccccc3)S(=O)(=O)c3ccccc3)CC2)n1 ZINC000013650734 561722951 /nfs/dbraw/zinc/72/29/51/561722951.db2.gz ZSNJOKMQGJLQOC-VWLOTQADSA-N 0 3 533.702 3.841 1 30 KHEFHN C=CCNc1nc(NCC=C)nc(N2CCC(NC[C@H](c3ccccc3)S(=O)(=O)c3ccccc3)CC2)n1 ZINC000013650735 561722990 /nfs/dbraw/zinc/72/29/90/561722990.db2.gz ZSNJOKMQGJLQOC-RUZDIDTESA-N 0 3 533.702 3.841 1 30 KHEFHN COCCN1CCC(Oc2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)CC1 ZINC000013676358 561724149 /nfs/dbraw/zinc/72/41/49/561724149.db2.gz WNPXWVCMSQKVNE-UHFFFAOYSA-N 0 3 518.658 3.916 1 30 KHEFHN CC(C)(C)N1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1 ZINC000013676396 561724158 /nfs/dbraw/zinc/72/41/58/561724158.db2.gz LJDJFTDNISLGMV-UHFFFAOYSA-N 0 3 508.692 3.803 1 30 KHEFHN C=C(COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C(=O)OC ZINC000013730996 561725129 /nfs/dbraw/zinc/72/51/29/561725129.db2.gz CAAHFTSIXKSWPY-FSYRHIKOSA-N 0 3 512.606 3.975 1 30 KHEFHN CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1 ZINC000013809176 561731785 /nfs/dbraw/zinc/73/17/85/561731785.db2.gz KOEKJPAUBRTOCK-RUZDIDTESA-N 0 3 511.548 3.989 1 30 KHEFHN CN1C=C(C(=O)NCCCN2CCC(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)NC1=O ZINC000013809201 561731725 /nfs/dbraw/zinc/73/17/25/561731725.db2.gz LKCYPDONQAJLQQ-RUZDIDTESA-N 0 3 511.548 3.941 1 30 KHEFHN CCN(CC)CCCN1C=C2C(=CC(=O)[C@](C)(OC(=O)c3cccs3)C2=O)C=C1CCCC(=O)OC ZINC000013817295 561732098 /nfs/dbraw/zinc/73/20/98/561732098.db2.gz SRZUXVWJJJTJEN-MHZLTWQESA-N 0 3 514.644 3.900 1 30 KHEFHN CCN(CC)CCCN1C=C2C(=CC(=O)[C@@](C)(OC(=O)c3cccs3)C2=O)C=C1CCCC(=O)OC ZINC000013817299 561732112 /nfs/dbraw/zinc/73/21/12/561732112.db2.gz SRZUXVWJJJTJEN-HHHXNRCGSA-N 0 3 514.644 3.900 1 30 KHEFHN CCC1=C(C(N)=O)[C@H](c2ccc(F)cc2F)N(C(=O)NCCCN2CCC(C#N)(c3ccccc3)CC2)C(=O)N1 ZINC000014096337 561736417 /nfs/dbraw/zinc/73/64/17/561736417.db2.gz PGWWSFHSBLBNGD-VWLOTQADSA-N 0 3 550.610 3.838 1 30 KHEFHN COCC1=C(C(=O)OC)[C@@H](c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(C#N)(c3ccccc3)CC2)C(=O)N1 ZINC000014096338 561736466 /nfs/dbraw/zinc/73/64/66/561736466.db2.gz JXDBPRQKWGFDFQ-AREMUKBSSA-N 0 3 581.620 3.762 1 30 KHEFHN COc1cc2c(cc1OCCCN1CCN(C)CC1)ncc(C#N)c2Nc1cc(OC)c(OC)c(OC)c1 ZINC000022930936 561760327 /nfs/dbraw/zinc/76/03/27/561760327.db2.gz VOUVVBUKNLBXGS-UHFFFAOYSA-N 0 3 521.618 3.901 1 30 KHEFHN C=CCNc1nc(NCC=C)nc(NCCN2CCN(C3c4ccccc4CCc4ccccc43)CC2)n1 ZINC000022934043 561760549 /nfs/dbraw/zinc/76/05/49/561760549.db2.gz DFEKJGMNFDNJQB-UHFFFAOYSA-N 0 3 510.690 3.985 1 30 KHEFHN N#CNC(=NCCCOc1cccc(CN2CCCCC2)c1)NCCNC(=O)c1cc(I)c(N)c(I)c1 ZINC000026293348 561781053 /nfs/dbraw/zinc/78/10/53/561781053.db2.gz FHQIGMPUFCCKMC-UHFFFAOYSA-N 0 3 729.405 3.679 1 30 KHEFHN N#CNC(=NCCCCOc1cccc(CN2CCCCC2)c1)NCCNC(=O)c1cccc(I)c1 ZINC000026294086 561781002 /nfs/dbraw/zinc/78/10/02/561781002.db2.gz GOSIDFUWXOVALS-UHFFFAOYSA-N 0 3 602.521 3.882 1 30 KHEFHN C[NH+](C)CCCCNC(=O)CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccc(Cl)cc1)CC(=O)N[O-] ZINC000026397994 561787537 /nfs/dbraw/zinc/78/75/37/561787537.db2.gz QCHJWCBHICZTTP-VPUSJEBWSA-N 0 3 608.224 3.594 1 30 KHEFHN O[C@H](Cn1cnc2c1ncnc2C#Cc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000026576417 561800204 /nfs/dbraw/zinc/80/02/04/561800204.db2.gz ATBZEFHHRJQERJ-LJAQVGFWSA-N 0 3 528.660 3.994 1 30 KHEFHN O[C@@H](Cn1cnc2c1ncnc2C#Cc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000026576418 561800271 /nfs/dbraw/zinc/80/02/71/561800271.db2.gz ATBZEFHHRJQERJ-GDLZYMKVSA-N 0 3 528.660 3.994 1 30 KHEFHN CC[C@@H](C)[C@@H](CN(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)[O-])NC[C@@H]([NH3+])CS ZINC000026578516 561803454 /nfs/dbraw/zinc/80/34/54/561803454.db2.gz MLYOWFLFJBACFK-WZJDRPDSSA-N 0 3 574.857 3.684 1 30 KHEFHN Cc1ccc(CCC[C@H](CC(=O)N[O-])C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCCC[NH+](C)C)cc1 ZINC000026653303 561808702 /nfs/dbraw/zinc/80/87/02/561808702.db2.gz FWRANZUQAGPBMV-FTJBHMTQSA-N 0 3 516.727 3.743 1 30 KHEFHN COCC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1 ZINC000026657168 561809572 /nfs/dbraw/zinc/80/95/72/561809572.db2.gz KQUFPVZMSZOANN-AREMUKBSSA-N 0 3 541.574 3.616 1 30 KHEFHN C=CCN(CCOc1cccc2ccccc21)CCc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1 ZINC000026750993 561819686 /nfs/dbraw/zinc/81/96/86/561819686.db2.gz SABMKYCAGMMMCT-UHFFFAOYSA-N 0 3 502.658 3.675 1 30 KHEFHN COCCOc1cc2c(cc1OCCN1CCCCC1)ncnc2N1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000027299748 561848918 /nfs/dbraw/zinc/84/89/18/561848918.db2.gz CRUSCVHGWRDRGJ-UHFFFAOYSA-N 0 3 559.671 3.745 1 30 KHEFHN COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)c2cc1OCCN1CCCCC1 ZINC000027299755 561848903 /nfs/dbraw/zinc/84/89/03/561848903.db2.gz RWFRKABSKXTCJU-UHFFFAOYSA-N 0 3 559.671 3.745 1 30 KHEFHN CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCCN1CCN(CCOCc2ccc(O)c(C(N)=O)c2)CC1 ZINC000027561733 561870931 /nfs/dbraw/zinc/87/09/31/561870931.db2.gz LOKLTBZVOBVECV-UHFFFAOYSA-N 0 3 630.668 3.543 1 30 KHEFHN C#CCN(Cc1cc2c(cc1C)nc(CN(C)CCN(C)C)[nH]c2=O)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)c(F)c1 ZINC000027758710 561883821 /nfs/dbraw/zinc/88/38/21/561883821.db2.gz ZYKSJLAMYCFPOX-UHFFFAOYSA-N 0 3 613.694 3.842 1 30 KHEFHN O=C1N(CC#CCN2CCCCC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC#CCN1CCCCC1 ZINC000027890458 561889812 /nfs/dbraw/zinc/88/98/12/561889812.db2.gz DDKJLKRJQBXZPX-NWJWHWDBSA-N 0 3 596.816 3.647 1 30 KHEFHN N[C@@H](CS)C(=O)N1CCC(CC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CC1 ZINC000028003553 561895010 /nfs/dbraw/zinc/89/50/10/561895010.db2.gz WQNXXZXCTCEEJF-RPLLCQBOSA-N 0 3 621.045 3.716 1 30 KHEFHN N[C@@H](CS)C(=O)N1CCC(CC(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CC1 ZINC000028003557 561895101 /nfs/dbraw/zinc/89/51/01/561895101.db2.gz WQNXXZXCTCEEJF-IGKIAQTJSA-N 0 3 621.045 3.716 1 30 KHEFHN CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cc(Br)cc2C2CCN(C)CC2)cc1 ZINC000028222186 561907398 /nfs/dbraw/zinc/90/73/98/561907398.db2.gz JNFDCDGQVIEXPD-UHFFFAOYSA-N 0 3 550.475 3.605 1 30 KHEFHN Cc1nnc2n1-c1sc(C#CCn3c(=O)n(CCN(C)C)c(=O)c4ccccc43)cc1C(c1ccccc1Cl)=NC2 ZINC000028226880 561908182 /nfs/dbraw/zinc/90/81/82/561908182.db2.gz PPERRSXIJAPWBD-UHFFFAOYSA-N 0 3 584.105 3.732 1 30 KHEFHN CN1CCN(Cc2cc(Nc3cc(C(F)(F)F)nc(NC(=N)Nc4ccccc4)n3)ccc2O)CC1 ZINC000028256230 561911493 /nfs/dbraw/zinc/91/14/93/561911493.db2.gz KFVYFJZJNYJEIV-UHFFFAOYSA-N 0 3 500.529 3.750 1 30 KHEFHN C=CCNC(=O)[C@@H]1CC2(CCN(C(=O)[C@@H](CCCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21 ZINC000028706024 561949245 /nfs/dbraw/zinc/94/92/45/561949245.db2.gz MNOOKLHGPNNZON-XNMGPUDCSA-N 0 3 530.713 3.581 1 30 KHEFHN CC(C)(C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1)NC(=O)CN ZINC000028823608 561968336 /nfs/dbraw/zinc/96/83/36/561968336.db2.gz IHCSNCPUXYAQOH-UHFFFAOYSA-N 0 3 558.495 3.782 1 30 KHEFHN N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@H]1Cc1ccc(F)cc1)Cc1cc(F)c(F)cc1F ZINC000028958958 561983686 /nfs/dbraw/zinc/98/36/86/561983686.db2.gz ILWOOGUHZKNTQQ-DNVCBOLYSA-N 0 3 515.433 3.939 1 30 KHEFHN N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@@H]1Cc1ccccc1F)Cc1cc(F)c(F)cc1F ZINC000028967955 561985487 /nfs/dbraw/zinc/98/54/87/561985487.db2.gz VVYNDQBBGPUYHW-KUHUBIRLSA-N 0 3 515.433 3.939 1 30 KHEFHN N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@H]1Cc1ccccc1F)Cc1cc(F)c(F)cc1F ZINC000028967962 561985454 /nfs/dbraw/zinc/98/54/54/561985454.db2.gz VVYNDQBBGPUYHW-AUUYWEPGSA-N 0 3 515.433 3.939 1 30 KHEFHN N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@@H]1Cc1ccc(F)cc1)Cc1cc(F)c(F)cc1F ZINC000028967968 561985520 /nfs/dbraw/zinc/98/55/20/561985520.db2.gz FZCRAZHUTJJBEB-BEFAXECRSA-N 0 3 515.433 3.939 1 30 KHEFHN N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@H]1Cc1ccc(F)cc1)Cc1cc(F)c(F)cc1F ZINC000028967989 561985459 /nfs/dbraw/zinc/98/54/59/561985459.db2.gz FZCRAZHUTJJBEB-DNVCBOLYSA-N 0 3 515.433 3.939 1 30 KHEFHN C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c3nc(N)nc4N3CCNCC3)CC2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000029055640 561995025 /nfs/dbraw/zinc/99/50/25/561995025.db2.gz INFWNSWURGLZNM-SINKWZLYSA-N 0 3 751.011 3.839 1 30 KHEFHN Cc1cccc(NC(=O)N[C@H]2N=C(c3cccc(OCC(=O)NCCSCc4csc(NC(=N)N)n4)c3)c3ccccc3N(C)C2=O)c1 ZINC000029212299 562005977 /nfs/dbraw/zinc/00/59/77/562005977.db2.gz PUMVZQPDPMFSFN-GDLZYMKVSA-N 0 3 685.836 3.746 1 30 KHEFHN Cc1cccc(NC(=O)N[C@@H]2N=C(c3cccc(OCC(=O)NCCSCc4csc(NC(=N)N)n4)c3)c3ccccc3N(C)C2=O)c1 ZINC000029212306 562005908 /nfs/dbraw/zinc/00/59/08/562005908.db2.gz PUMVZQPDPMFSFN-LJAQVGFWSA-N 0 3 685.836 3.746 1 30 KHEFHN CN1c2ccccc2C(c2ccccc2)=N[C@@H](NC(=O)Nc2cccc(CC(=O)NCCSCc3csc(NC(=N)N)n3)c2)C1=O ZINC000029214095 562006240 /nfs/dbraw/zinc/00/62/40/562006240.db2.gz IXKLVQSHOHLDCH-NDEPHWFRSA-N 0 3 655.810 3.602 1 30 KHEFHN CN1c2ccccc2C(c2ccccc2)=N[C@@H](NC(=O)Nc2cccc(C(=O)NCCSCc3csc(NC(=N)N)n3)c2)C1=O ZINC000029216360 562006461 /nfs/dbraw/zinc/00/64/61/562006461.db2.gz KPVDSHPOPXBPGL-SANMLTNESA-N 0 3 641.783 3.673 1 30 KHEFHN Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCCSCc3csc(NC(=N)N)n3)C2=O)c1 ZINC000029217090 562006650 /nfs/dbraw/zinc/00/66/50/562006650.db2.gz TYYIQPKNUREZGD-NDEPHWFRSA-N 0 3 655.810 3.738 1 30 KHEFHN Cc1cccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCCSCc3csc(NC(=N)N)n3)C2=O)c1 ZINC000029217096 562006641 /nfs/dbraw/zinc/00/66/41/562006641.db2.gz TYYIQPKNUREZGD-MUUNZHRXSA-N 0 3 655.810 3.738 1 30 KHEFHN CC1=C(C(=O)NC[C@H](C)CN2CCC(C#N)(c3ccccn3)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1 ZINC000029392250 562017691 /nfs/dbraw/zinc/01/76/91/562017691.db2.gz VSLQTFZJPROMOL-GHTZIAJQSA-N 0 3 507.585 3.547 1 30 KHEFHN CC1=C(C(=O)NC[C@@H](C)CN2CCC(C#N)(c3ccccn3)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1 ZINC000029392254 562017663 /nfs/dbraw/zinc/01/76/63/562017663.db2.gz VSLQTFZJPROMOL-WIYYLYMNSA-N 0 3 507.585 3.547 1 30 KHEFHN CN(C)c1cccc2c1cccc2S(=O)(=O)NCCNC(=NCCCOc1cccc(CN2CCCCC2)c1)NC#N ZINC000029414906 562022657 /nfs/dbraw/zinc/02/26/57/562022657.db2.gz QDGYDRMUJVIATQ-UHFFFAOYSA-N 0 3 591.782 3.655 1 30 KHEFHN N#CNC(=NCCNC(=O)CCCCCNc1ccc([N+](=O)[O-])c2nonc21)NCCCOc1cccc(CN2CCCCC2)c1 ZINC000029416759 562022985 /nfs/dbraw/zinc/02/29/85/562022985.db2.gz IZDGKFRIKNVWQY-UHFFFAOYSA-N 0 3 634.742 3.691 1 30 KHEFHN O=C(CN(CCCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C(=O)C1CCN(c2ccncc2)CC1)ON1CCOCC1 ZINC000034689267 562039850 /nfs/dbraw/zinc/03/98/50/562039850.db2.gz JEWICXVFJNGFJA-UHFFFAOYSA-N 0 3 615.152 3.588 1 30 KHEFHN CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(C#N)nc2Cl)CC1 ZINC000034775315 562040397 /nfs/dbraw/zinc/04/03/97/562040397.db2.gz RMGICGFOXRNYOB-QGZVFWFLSA-N 0 3 519.071 3.723 1 30 KHEFHN COc1cc2c(cc1OCCCN1CCC(CO)CC1)ncnc2Nc1cc(CC(=O)Nc2cccc(C#N)c2)[nH]n1 ZINC000034802989 562042353 /nfs/dbraw/zinc/04/23/53/562042353.db2.gz RKEDDEYMKFGVCU-UHFFFAOYSA-N 0 3 570.654 3.631 1 30 KHEFHN COc1ccc2c3c1O[C@@]1(C)C(=O)C=C[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)[C@@H](C2)N(CC2CC2)CC[C@]314 ZINC000036221229 562051440 /nfs/dbraw/zinc/05/14/40/562051440.db2.gz AKKJUDSRXGKWBT-COFNRKPKSA-N 0 3 541.604 3.740 1 30 KHEFHN CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(-c3ccsc3CNCc3ccccc3)n2)cc1 ZINC000038145063 562064145 /nfs/dbraw/zinc/06/41/45/562064145.db2.gz DIRTVMFYFQMXKK-UHFFFAOYSA-N 0 3 531.663 3.887 1 30 KHEFHN C[C@H](C(=O)C=CC(=O)NCCCN(C)C)c1cc2c(cn1)ncnc2Nc1cccc(Br)c1 ZINC000040862850 562080901 /nfs/dbraw/zinc/08/09/01/562080901.db2.gz NYISQBMJXBCDEP-FDMDGMSGSA-N 0 3 511.424 3.828 1 30 KHEFHN C[C@@H](C(=O)C=CC(=O)NCCCN(C)C)c1cc2c(cn1)ncnc2Nc1cccc(Br)c1 ZINC000040862852 562080951 /nfs/dbraw/zinc/08/09/51/562080951.db2.gz NYISQBMJXBCDEP-ROJDOSBLSA-N 0 3 511.424 3.828 1 30 KHEFHN CN(CC(=O)N1CCN(C(=O)c2ccc(C#N)cc2)C[C@@H]1CN1CCCC1)c1ccc(Cl)c(Cl)c1 ZINC000040980389 562087494 /nfs/dbraw/zinc/08/74/94/562087494.db2.gz SROYOOALXHIGHJ-QFIPXVFZSA-N 0 3 514.457 3.750 1 30 KHEFHN CN(CC(=O)N1CCN(C(=O)c2ccc(C#N)cc2)C[C@H]1CN1CCCC1)c1ccc(Cl)c(Cl)c1 ZINC000040980391 562087428 /nfs/dbraw/zinc/08/74/28/562087428.db2.gz SROYOOALXHIGHJ-JOCHJYFZSA-N 0 3 514.457 3.750 1 30 KHEFHN COc1cc2c(cc1OCCN1CCCCC1)ncnc2N1CCN(C(=S)Nc2ccc(Cl)nn2)CC1 ZINC000042202375 562087450 /nfs/dbraw/zinc/08/74/50/562087450.db2.gz IWAFNBCPEKLKLO-UHFFFAOYSA-N 0 3 543.097 3.686 1 30 KHEFHN COc1cc2c(cc1OCCN1CCCCC1)ncnc2N1CCN(C(=S)Nc2ccnc(C#N)c2)CC1 ZINC000042202511 562087422 /nfs/dbraw/zinc/08/74/22/562087422.db2.gz NUFJHZIFGOWTIC-UHFFFAOYSA-N 0 3 532.674 3.509 1 30 KHEFHN CN[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]1O[C@H]1c2cc3ccccc3cc2[C@H]2[C@@H]1C=C[C@]21C(=O)C=Cc2ccc(OC)cc21 ZINC000044304943 562653292 /nfs/dbraw/zinc/65/32/92/562653292.db2.gz JDIJVHOCLRRXFM-GAPXANRISA-N 0 3 539.628 3.778 1 30 KHEFHN CN[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]1O[C@@H]1c2cc3ccccc3cc2[C@@H]2[C@H]1C=C[C@@]21C(=O)C=Cc2ccc(OC)cc21 ZINC000044305282 562653393 /nfs/dbraw/zinc/65/33/93/562653393.db2.gz JDIJVHOCLRRXFM-VWRKRVATSA-N 0 3 539.628 3.778 1 30 KHEFHN CCCCN(CC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N3CCN(C[C@@H]4CCCO4)CC3)O2)nn1)CCCC ZINC000044358618 562655365 /nfs/dbraw/zinc/65/53/65/562655365.db2.gz WMFYTCWETSTMNN-XZSXWPNRSA-N 0 3 570.823 3.990 1 30 KHEFHN CCCCN(CC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N3CCN(C[C@H]4CCCO4)CC3)O2)nn1)CCCC ZINC000044358625 562655362 /nfs/dbraw/zinc/65/53/62/562655362.db2.gz WMFYTCWETSTMNN-ZOCWNIPISA-N 0 3 570.823 3.990 1 30 KHEFHN N#Cc1ccc(CN2CCC(N3CCN(c4ccc(C(=O)NCc5ccc(F)cc5)cn4)CC3)CC2)cc1 ZINC000045258344 562659938 /nfs/dbraw/zinc/65/99/38/562659938.db2.gz HUFURECDUXVMKN-UHFFFAOYSA-N 0 3 512.633 3.809 1 30 KHEFHN COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)C#Cc5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314 ZINC000045301004 562660459 /nfs/dbraw/zinc/66/04/59/562660459.db2.gz CDKZODPLDWSATB-QVDUQQMDSA-N 0 3 517.025 3.657 1 30 KHEFHN CO/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 ZINC000049614347 562666576 /nfs/dbraw/zinc/66/65/76/562666576.db2.gz NOHSCRMBTHXJAZ-TZUQGGKVSA-N 0 3 644.741 3.766 1 30 KHEFHN C=CCO/N=C(/C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(N(C)S(C)(=O)=O)c1 ZINC000049639560 562667790 /nfs/dbraw/zinc/66/77/90/562667790.db2.gz CALKIYRQFCXOGT-TZUQGGKVSA-N 0 3 644.741 3.788 1 30 KHEFHN COC(=O)C1CCN(C[C@H](O)Cn2nc(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1 ZINC000049695318 562670433 /nfs/dbraw/zinc/67/04/33/562670433.db2.gz WMAMQEQQNAMERO-SANMLTNESA-N 0 3 645.609 3.820 1 30 KHEFHN COC(=O)C1CCN(C[C@@H](O)Cn2nc(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1 ZINC000049695319 562670429 /nfs/dbraw/zinc/67/04/29/562670429.db2.gz WMAMQEQQNAMERO-AREMUKBSSA-N 0 3 645.609 3.820 1 30 KHEFHN CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCc1ccccn1 ZINC000049735187 562673418 /nfs/dbraw/zinc/67/34/18/562673418.db2.gz UYONZCXFVKYNKZ-IMKBVMFZSA-N 0 3 727.911 3.605 1 30 KHEFHN CCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCc1ccccn1 ZINC000049735187 562673417 /nfs/dbraw/zinc/67/34/17/562673417.db2.gz UYONZCXFVKYNKZ-IMKBVMFZSA-N 0 3 727.911 3.605 1 30 KHEFHN CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccccn1 ZINC000049735219 562673425 /nfs/dbraw/zinc/67/34/25/562673425.db2.gz KZTIMNXVBMUMKG-CPCREDONSA-N 0 3 699.857 3.885 1 30 KHEFHN CCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccccn1 ZINC000049735219 562673424 /nfs/dbraw/zinc/67/34/24/562673424.db2.gz KZTIMNXVBMUMKG-CPCREDONSA-N 0 3 699.857 3.885 1 30 KHEFHN CCCCCCCCCCC(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N(C)OC ZINC000049777523 562680144 /nfs/dbraw/zinc/68/01/44/562680144.db2.gz UCIIMHVJGMTPKP-GWTOPCPNSA-N 0 3 665.836 3.962 1 30 KHEFHN CCCCCCCCCCC(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N(C)OC ZINC000049777523 562680143 /nfs/dbraw/zinc/68/01/43/562680143.db2.gz UCIIMHVJGMTPKP-GWTOPCPNSA-N 0 3 665.836 3.962 1 30 KHEFHN CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(C)CCc1ccccn1 ZINC000049778098 562680911 /nfs/dbraw/zinc/68/09/11/562680911.db2.gz XTWPUBVVNIJMOQ-KVBYWJEESA-N 0 3 741.938 3.948 1 30 in-vitro KHEFHN CCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(C)CCc1ccccn1 ZINC000049778098 562680910 /nfs/dbraw/zinc/68/09/10/562680910.db2.gz XTWPUBVVNIJMOQ-KVBYWJEESA-N 0 3 741.938 3.948 1 30 in-vitro KHEFHN CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccccn1 ZINC000049780273 562681543 /nfs/dbraw/zinc/68/15/43/562681543.db2.gz AXJUVSJDKXZPDE-AFEGWXKPSA-N 0 3 713.884 3.563 1 30 KHEFHN CCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccccn1 ZINC000049780273 562681542 /nfs/dbraw/zinc/68/15/42/562681542.db2.gz AXJUVSJDKXZPDE-AFEGWXKPSA-N 0 3 713.884 3.563 1 30 KHEFHN CCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCn1ccnc1 ZINC000049780372 562681660 /nfs/dbraw/zinc/68/16/60/562681660.db2.gz XWUYQOQWFRDXEW-IMKBVMFZSA-N 0 3 744.942 3.645 1 30 KHEFHN CCCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCn1ccnc1 ZINC000049780372 562681659 /nfs/dbraw/zinc/68/16/59/562681659.db2.gz XWUYQOQWFRDXEW-IMKBVMFZSA-N 0 3 744.942 3.645 1 30 KHEFHN CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)Nc1ccccn1 ZINC000049781176 562682698 /nfs/dbraw/zinc/68/26/98/562682698.db2.gz OAWVVUAPNMPUFU-CPCREDONSA-N 0 3 699.857 3.885 1 30 KHEFHN CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)Nc1ccccn1 ZINC000049781176 562682697 /nfs/dbraw/zinc/68/26/97/562682697.db2.gz OAWVVUAPNMPUFU-CPCREDONSA-N 0 3 699.857 3.885 1 30 KHEFHN COc1cc2c(cc1OCCN1CCCC1)ncnc2N1CCN(C(=S)Nc2ccc(C#N)cc2)CC1 ZINC000049807226 562686357 /nfs/dbraw/zinc/68/63/57/562686357.db2.gz AQJAPASXXFSRQU-UHFFFAOYSA-N 0 3 517.659 3.724 1 30 KHEFHN C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CCCN(C(=O)CCn3cnc4c3nc(N)nc4N3CCNCC3)C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049833038 562687456 /nfs/dbraw/zinc/68/74/56/562687456.db2.gz GCUJWTHWCOICNH-IFWJKJDDSA-N 0 3 751.011 3.839 1 30 KHEFHN C=C[C@]1(C)C[C@@H](OC(=O)CS[C@H]2CCCN(C(=O)CCn3cnc4c3nc(N)nc4N3CCNCC3)C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049833039 562687448 /nfs/dbraw/zinc/68/74/48/562687448.db2.gz GCUJWTHWCOICNH-MSCUPNRLSA-N 0 3 751.011 3.839 1 30 KHEFHN O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(cnn5S(=O)(=O)c5cccc(F)c5)c4)c3s2)C1)N1CCOCC1 ZINC000049833178 562687583 /nfs/dbraw/zinc/68/75/83/562687583.db2.gz DNGKMKTZKCGWMO-FYYLOGMGSA-N 0 3 647.714 3.712 1 30 KHEFHN COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C2=CN(CC(=O)OC(C)C)C(C)=C(C(C)=O)[C@@H]2C)c1 ZINC000049853426 562688877 /nfs/dbraw/zinc/68/88/77/562688877.db2.gz OCFFIGQYGKBNEY-ZDERHKTGSA-N 0 3 577.722 3.523 1 30 KHEFHN COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C2=CN(CC(=O)OC(C)C)C(C)=C(C(C)=O)[C@H]2C)c1 ZINC000049853427 562688888 /nfs/dbraw/zinc/68/88/88/562688888.db2.gz OCFFIGQYGKBNEY-TVNVSJRUSA-N 0 3 577.722 3.523 1 30 KHEFHN 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)(OC)C[C@@H](C)/C(=N\OCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O ZINC000049888623 562691320 /nfs/dbraw/zinc/69/13/20/562691320.db2.gz ZDNHKHFWOOWCOI-WYSZMIFESA-N 0 3 692.891 3.726 1 30 KHEFHN C=CCO[C@]1(C)C[C@@H](C)C2=NCCN3C(=O)O[C@@](C)([C@H]3[C@H]2C)[C@@H](CC)OC(=O)C(C)=C([O-])[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H]([NH+](C)C)[C@H]1O ZINC000049892865 562692239 /nfs/dbraw/zinc/69/22/39/562692239.db2.gz GAOYISSYUROUIU-UGWDLRSTSA-N 0 3 663.853 3.632 1 30 KHEFHN CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cc(C#N)ccc2OC)cc(N2CCCC2=O)c1 ZINC000049917824 562693964 /nfs/dbraw/zinc/69/39/64/562693964.db2.gz NFIRRAPGUKKIIJ-URLMMPGGSA-N 0 3 555.679 3.617 1 30 KHEFHN N=C(N)Nc1nc(-c2cccc(NC(=O)CCCCCCCON3C(N)=NC(N)=NC34CCCCC4)c2)cs1 ZINC000049917875 562694096 /nfs/dbraw/zinc/69/40/96/562694096.db2.gz FRGYNKVIXDZEHS-UHFFFAOYSA-N 0 3 554.725 3.531 1 30 KHEFHN C=CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1 ZINC000053295611 562697345 /nfs/dbraw/zinc/69/73/45/562697345.db2.gz YTYMQDWICNCGED-DODOAAEWSA-N 0 3 607.817 3.648 1 30 KHEFHN C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(c2ccccc2C#N)S(C)(=O)=O)c1)C(=O)NC1CCCCC1 ZINC000058594237 562700675 /nfs/dbraw/zinc/70/06/75/562700675.db2.gz HVUSENQTTSYTSM-WJIXKWODSA-N 0 3 631.799 3.785 1 30 KHEFHN C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(c2ccc(C#N)cc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1 ZINC000058602946 562700886 /nfs/dbraw/zinc/70/08/86/562700886.db2.gz OUJNBZOVRLESMB-JPBRBXQBSA-N 0 3 631.799 3.785 1 30 KHEFHN C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c3nc(N)nc4N3CCNCC3)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000058603892 562700971 /nfs/dbraw/zinc/70/09/71/562700971.db2.gz INFWNSWURGLZNM-IKOGOXBZSA-N 0 3 751.011 3.839 1 30 KHEFHN C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(c2cccc(C#N)c2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1 ZINC000058638886 562701241 /nfs/dbraw/zinc/70/12/41/562701241.db2.gz KHMCHMYWEFEWGH-JPBRBXQBSA-N 0 3 631.799 3.785 1 30 KHEFHN C=CCN(C(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1 ZINC000058655430 562701331 /nfs/dbraw/zinc/70/13/31/562701331.db2.gz IUOKEVGFIRCTJQ-QGRQJHSQSA-N 0 3 651.874 3.635 1 30 KHEFHN C=C[C@@]1(F)CN(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc2N(C)C1=O ZINC000059222682 562701923 /nfs/dbraw/zinc/70/19/23/562701923.db2.gz RBXLZSWSJTUVKC-GDLZYMKVSA-N 0 3 551.667 3.673 1 30 KHEFHN C=C[C@]1(F)CN(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc2N(C)C1=O ZINC000059222683 562701908 /nfs/dbraw/zinc/70/19/08/562701908.db2.gz RBXLZSWSJTUVKC-LJAQVGFWSA-N 0 3 551.667 3.673 1 30 KHEFHN CS(=O)(=O)N1CCC([C@@H](CCN2C[C@@H]3CN(C(=O)S(=O)(=O)c4ccc(C#N)cc4Cl)C[C@@H]3C2)c2ccccc2)CC1 ZINC000064526597 562706640 /nfs/dbraw/zinc/70/66/40/562706640.db2.gz KNHCVYDKPHQRAR-NXCFDTQHSA-N 0 3 619.209 3.814 1 30 KHEFHN CS(=O)(=O)N1CCC([C@H](CCN2C[C@@H]3CN(C(=O)S(=O)(=O)c4ccc(C#N)cc4Cl)C[C@@H]3C2)c2ccccc2)CC1 ZINC000064526599 562706637 /nfs/dbraw/zinc/70/66/37/562706637.db2.gz KNHCVYDKPHQRAR-UODIDJSMSA-N 0 3 619.209 3.814 1 30 KHEFHN CCCCCCCCCCCSC(=O)[C@H](N)CCC(=O)N[C@@H](CCC[C@H](N)C(=O)OCC)C(=O)OCC ZINC000066123655 562712550 /nfs/dbraw/zinc/71/25/50/562712550.db2.gz BEIWHMOICMAHRI-ZRBLBEILSA-N 0 3 545.787 3.993 1 30 KHEFHN CCCCCCCCCCCSC(=O)[C@H](N)CCC(=O)N[C@H](CCC[C@H](N)C(=O)OCC)C(=O)OCC ZINC000066123656 562712572 /nfs/dbraw/zinc/71/25/72/562712572.db2.gz BEIWHMOICMAHRI-YTFSRNRJSA-N 0 3 545.787 3.993 1 30 KHEFHN CCCCCCCCCCCSC(=O)[C@H](N)CCC(=O)N[C@@H](CCC[C@@H](N)C(=O)OCC)C(=O)OCC ZINC000066123658 562712537 /nfs/dbraw/zinc/71/25/37/562712537.db2.gz BEIWHMOICMAHRI-ZLNRFVROSA-N 0 3 545.787 3.993 1 30 KHEFHN CCCCCCCCCCCSC(=O)[C@H](N)CCC(=O)N[C@H](CCC[C@@H](N)C(=O)OCC)C(=O)OCC ZINC000066123660 562712569 /nfs/dbraw/zinc/71/25/69/562712569.db2.gz BEIWHMOICMAHRI-DNVJHFABSA-N 0 3 545.787 3.993 1 30 KHEFHN CCO/N=C(/c1ccc(Br)cc1)C1CCN([C@@H](C)CNC(=O)c2c(C)cc[n+]([O-])c2C)CC1 ZINC000071296532 562717527 /nfs/dbraw/zinc/71/75/27/562717527.db2.gz ZAQPOANHTFMLPP-GIVZKRSOSA-N 0 3 517.468 3.970 1 30 KHEFHN CCO/N=C(/c1ccc(Br)cc1)C1CCN([C@H](C)CNC(=O)c2c(C)cc[n+]([O-])c2C)CC1 ZINC000071296533 562717557 /nfs/dbraw/zinc/71/75/57/562717557.db2.gz ZAQPOANHTFMLPP-RJNJXNQDSA-N 0 3 517.468 3.970 1 30 KHEFHN CCO/N=C(/c1ccc(Br)cc1)C1CCN(CCCNC(=O)c2c(C)cc[n+]([O-])c2C)CC1 ZINC000071315904 562717760 /nfs/dbraw/zinc/71/77/60/562717760.db2.gz WOHAHAIFRBHKOX-COOPMVRXSA-N 0 3 517.468 3.972 1 30 KHEFHN C[C@H](c1ccc(F)c(F)c1)n1cccc(C(=O)NCC#Cc2ccc3ncc(NC4CCN(C)CC4)nc3c2)c1=O ZINC000072317627 562733220 /nfs/dbraw/zinc/73/32/20/562733220.db2.gz DRGZFFGXPHTULZ-HXUWFJFHSA-N 0 3 556.617 3.967 1 30 KHEFHN CCCCCCCCCCCCCCCC(=O)OCCSC[C@H](N)C(=O)N[C@@H](CO)C(=O)OC ZINC000073196567 562735181 /nfs/dbraw/zinc/73/51/81/562735181.db2.gz XMGGLTFFCBNDCS-VXKWHMMOSA-N 0 3 504.734 3.722 1 30 KHEFHN CCCCCCCCCCCCCCCCOC(=O)CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)OC ZINC000073196569 562735183 /nfs/dbraw/zinc/73/51/83/562735183.db2.gz ARHPFTMJQUADHN-VXKWHMMOSA-N 0 3 504.734 3.722 1 30 KHEFHN CS(=O)(=O)Oc1cccc(CNC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)c1 ZINC000073219646 562736220 /nfs/dbraw/zinc/73/62/20/562736220.db2.gz IFVVAVDCKGJFSK-PMERELPUSA-N 0 3 546.645 3.556 1 30 KHEFHN CS(=O)(=O)c1cccc(CNC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)c1 ZINC000073223631 562736542 /nfs/dbraw/zinc/73/65/42/562736542.db2.gz IPGBSWJQXVYQBT-PMERELPUSA-N 0 3 530.646 3.621 1 30 KHEFHN Cc1ccncc1CN(c1ccc(OCC(N)=O)cc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(C#N)nc2C)CC1 ZINC000082155321 562740544 /nfs/dbraw/zinc/74/05/44/562740544.db2.gz QAPQEEFWZKTNFJ-XMMPIXPASA-N 0 3 583.737 3.817 1 30 KHEFHN Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)[N-]C4(C(=O)N5CCN(C(=O)C[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 ZINC000082181527 562741805 /nfs/dbraw/zinc/74/18/05/562741805.db2.gz MCEMICLHEZIZHG-UHFFFAOYSA-N 0 3 707.701 3.942 1 30 KHEFHN COc1ccc2c(c1OCc1cn(Cc3ccc(F)cc3)nn1)[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084671836 562748670 /nfs/dbraw/zinc/74/86/70/562748670.db2.gz XXNPDSNELBAHPP-RLPNJSHFSA-N 0 3 518.589 3.670 1 30 KHEFHN COc1ccc2c(c1OCc1cn(Cc3ccccc3)nn1)[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084687404 562748885 /nfs/dbraw/zinc/74/88/85/562748885.db2.gz NVDPSULOSGTMLR-RLPNJSHFSA-N 0 3 500.599 3.531 1 30 KHEFHN COc1ccc(Cn2cc(COc3c(OC)ccc4c3[C@@]35CCN(C)[C@@H](C4)[C@H]3C=C(OC)C(=O)C5)nn2)cc1 ZINC000084688040 562749101 /nfs/dbraw/zinc/74/91/01/562749101.db2.gz XGJHWBCJYMWVPK-FSGGQHMVSA-N 0 3 530.625 3.540 1 30 KHEFHN COc1ccc2c(c1OCc1cn(Cc3ccccc3C)nn1)[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084690165 562749471 /nfs/dbraw/zinc/74/94/71/562749471.db2.gz VAMYTGLGCJZMQL-FSGGQHMVSA-N 0 3 514.626 3.840 1 30 KHEFHN COc1ccc2c(c1OCc1cn(Cc3cccc(C)c3)nn1)[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084690453 562749614 /nfs/dbraw/zinc/74/96/14/562749614.db2.gz WBTYZENMWITHSG-FSGGQHMVSA-N 0 3 514.626 3.840 1 30 KHEFHN COc1ccc2c(c1OCc1cn(Cc3ccc(C)cc3)nn1)[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084690454 562749589 /nfs/dbraw/zinc/74/95/89/562749589.db2.gz ISFVCUDACAIDGF-FSGGQHMVSA-N 0 3 514.626 3.840 1 30 KHEFHN COc1ccc2c(c1OCc1cn(Cc3ccccc3F)nn1)[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084704087 562749809 /nfs/dbraw/zinc/74/98/09/562749809.db2.gz LZURAEBTPIULBD-XZFDQLJLSA-N 0 3 518.589 3.670 1 30 KHEFHN COc1ccc2c(c1OCc1cn(Cc3cccc(F)c3)nn1)[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084704090 562749803 /nfs/dbraw/zinc/74/98/03/562749803.db2.gz YNYOISDLBZRFHR-RLPNJSHFSA-N 0 3 518.589 3.670 1 30 KHEFHN C=C1[C@@H](OC(=O)C[C@@H](N)c2ccccc2)CC[C@]2(C)[C@@H]1[C@H](O)[C@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2O)C1(C)C ZINC000085493098 560075009 /nfs/dbraw/zinc/07/50/09/560075009.db2.gz YKERLVLZEAFDEN-DRNOWJSXSA-N 0 3 583.722 3.922 1 30 biogenic,in-vitro KHEFHN C/C=C1/C[C@@H](c2cc(NC[C@H](C)O)cc([C@@H](O)C[NH2+]C)c2)C#C[C@H]2CC(=O)Oc3cc([O-])c(cc32)C[C@H]([C@@](C)(O)C2CCC(=O)CC2)OC1=O ZINC000085571684 565145918 /nfs/dbraw/zinc/14/59/18/565145918.db2.gz ZAGDOJOMFLQLQM-LPLWRCPBSA-N 0 3 688.818 3.932 1 30 biogenic,in-vitro KHEFHN C[NH2+]C[C@@H]1CC[C@]2(O[C@@H]2CCc2ccnc(N)c2)C(=O)O[C@@H]2[C@@H](C1)c1c(cc3oc(C)cc([O-])c-3c1=O)OC2(C)C ZINC000085593985 560064837 /nfs/dbraw/zinc/06/48/37/560064837.db2.gz SYTOHBIRFHPYKH-ZETWNUMGSA-N 0 3 563.651 3.741 1 30 biogenic,in-vitro KHEFHN C[NH2+]C[C@@H]1CC[C@]2(O[C@@H]2CCc2ccnc(N)c2)C(=O)O[C@@H]2[C@@H](C1)c1c([O-])c3c(=O)cc(C)oc3cc1OC2(C)C ZINC000085593985 560064836 /nfs/dbraw/zinc/06/48/36/560064836.db2.gz SYTOHBIRFHPYKH-ZETWNUMGSA-N 0 3 563.651 3.741 1 30 biogenic,in-vitro KHEFHN Cc1cc([O-])c2c(=O)c3c(cc-2o1)O[C@@](C)(C1CC[NH2+]CC1)[C@@H]1OC(=O)[C@]2(CCCC[C@@H]31)O[C@@H]2Cc1cccc(C(N)N)c1 ZINC000085594024 565151079 /nfs/dbraw/zinc/15/10/79/565151079.db2.gz LGBIWAMAPKOUAO-PLMOSAQQSA-N 0 3 603.716 3.823 1 30 biogenic,in-vitro KHEFHN Cc1cc(=O)c2c([O-])c3c(cc2o1)O[C@@](C)(C1CC[NH2+]CC1)[C@@H]1OC(=O)[C@]2(CCCC[C@@H]31)O[C@@H]2Cc1cccc(C(N)N)c1 ZINC000085594024 565151074 /nfs/dbraw/zinc/15/10/74/565151074.db2.gz LGBIWAMAPKOUAO-PLMOSAQQSA-N 0 3 603.716 3.823 1 30 biogenic,in-vitro KHEFHN Cc1cc([O-])c2c(=O)c3c(cc-2o1)O[C@@](C)(C1CC[NH2+]CC1)[C@@H]1OC(=O)[C@@]2(CCCC[C@@H]31)O[C@@H]2Cc1cccc(C(N)N)c1 ZINC000085594026 565150742 /nfs/dbraw/zinc/15/07/42/565150742.db2.gz LGBIWAMAPKOUAO-OASWQBBPSA-N 0 3 603.716 3.823 1 30 biogenic,in-vitro KHEFHN Cc1cc(=O)c2c([O-])c3c(cc2o1)O[C@@](C)(C1CC[NH2+]CC1)[C@@H]1OC(=O)[C@@]2(CCCC[C@@H]31)O[C@@H]2Cc1cccc(C(N)N)c1 ZINC000085594026 565150737 /nfs/dbraw/zinc/15/07/37/565150737.db2.gz LGBIWAMAPKOUAO-OASWQBBPSA-N 0 3 603.716 3.823 1 30 biogenic,in-vitro KHEFHN COc1c(O)ccc2c1C#CCc1cc(cc(OCO)c1OCNC1CCCCC1)CC[C@@H](O)CC(=O)CC2 ZINC000085626643 560069134 /nfs/dbraw/zinc/06/91/34/560069134.db2.gz APCKXWXAJHHMHS-RUZDIDTESA-N 0 3 537.653 3.781 1 30 biogenic,in-vitro KHEFHN Cc1cccc(NC(=O)N[C@H]2N=C(c3cccc(OCC(=O)NCCCC(=O)NCCSCc4csc(NC(=N)N)n4)c3)c3ccccc3N(C)C2=O)c1 ZINC000095541715 562756281 /nfs/dbraw/zinc/75/62/81/562756281.db2.gz YHFQPSCSFUPBHC-MGBGTMOVSA-N 0 3 770.942 3.643 1 30 KHEFHN Cc1cccc(NC(=O)N[C@@H]2N=C(c3cccc(OCC(=O)NCCCC(=O)NCCSCc4csc(NC(=N)N)n4)c3)c3ccccc3N(C)C2=O)c1 ZINC000095541716 562756307 /nfs/dbraw/zinc/75/63/07/562756307.db2.gz YHFQPSCSFUPBHC-XIFFEERXSA-N 0 3 770.942 3.643 1 30 KHEFHN CCCCCCCCCCNC(=O)CCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000095551009 562760313 /nfs/dbraw/zinc/76/03/13/562760313.db2.gz KUMKLHAIUPBFGY-KLHCBHOXSA-N 0 3 782.884 3.589 1 30 KHEFHN C#CCN1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c2ncnc3N)CC1 ZINC000095554916 562761461 /nfs/dbraw/zinc/76/14/61/562761461.db2.gz MYCBKJICVQNKMP-UHFFFAOYSA-N 0 3 515.437 3.786 1 30 KHEFHN C=CCN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CC[C@@H](NC(=O)c1cccc(C(F)(F)F)c1)[C@@H]3O5 ZINC000095556742 562761873 /nfs/dbraw/zinc/76/18/73/562761873.db2.gz GVNPFGAZPGVTKN-HJUABUFYSA-N 0 3 500.517 3.550 1 30 KHEFHN CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@H](COS(=O)(=O)Cc4ccccc4)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCO)ccc43)cc2c1 ZINC000095556795 562761867 /nfs/dbraw/zinc/76/18/67/562761867.db2.gz NJNBUFWJWCUVGH-RUZDIDTESA-N 0 3 751.840 3.731 1 30 KHEFHN CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@@H](COS(=O)(=O)Cc4ccccc4)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCO)ccc43)cc2c1 ZINC000095556796 562761828 /nfs/dbraw/zinc/76/18/28/562761828.db2.gz NJNBUFWJWCUVGH-VWLOTQADSA-N 0 3 751.840 3.731 1 30 KHEFHN COc1ccc(C#Cc2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc2ccccc2)O3)cc1OC ZINC000095566978 562765433 /nfs/dbraw/zinc/76/54/33/562765433.db2.gz PHTFYJQBSHMQAT-BURCIIJTSA-N 0 3 543.664 3.851 1 30 KHEFHN C[C@@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(-c3ccccc3)cc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095567664 562765994 /nfs/dbraw/zinc/76/59/94/562765994.db2.gz AXBJPSYRCLUHNL-UMDYSXRGSA-N 0 3 562.732 3.987 1 30 KHEFHN C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2cc(C#C[C@H](C)O)ccc2S1(=O)=O ZINC000095570359 562768118 /nfs/dbraw/zinc/76/81/18/562768118.db2.gz AXBJPSYRCLUHNL-TXHDDHBJSA-N 0 3 562.732 3.987 1 30 KHEFHN C[C@@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(-c3ccccc3)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095570715 562768429 /nfs/dbraw/zinc/76/84/29/562768429.db2.gz AXBJPSYRCLUHNL-FXIKWKPTSA-N 0 3 562.732 3.987 1 30 KHEFHN C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(-c3ccccc3)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095571393 562769012 /nfs/dbraw/zinc/76/90/12/562769012.db2.gz AXBJPSYRCLUHNL-OSYMNAPVSA-N 0 3 562.732 3.987 1 30 KHEFHN C#Cc1ccc(C[C@H](NC(=O)COC)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)cc1 ZINC000095571727 562769189 /nfs/dbraw/zinc/76/91/89/562769189.db2.gz FUDKQBKYDLVSHY-GMQQYTKMSA-N 0 3 519.686 3.722 1 30 KHEFHN C#Cc1ccc(F)c(C[C@H](NC(=O)COC)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)c1 ZINC000095575692 562770379 /nfs/dbraw/zinc/77/03/79/562770379.db2.gz GSNQLUPJBZVXTJ-GMQQYTKMSA-N 0 3 537.676 3.861 1 30 KHEFHN C#Cc1cc(F)cc(C[C@H](NC(=O)COC)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)c1 ZINC000095577568 562771017 /nfs/dbraw/zinc/77/10/17/562771017.db2.gz QSNMNIQIQWYQGN-GMQQYTKMSA-N 0 3 537.676 3.861 1 30 KHEFHN C#Cc1cc(C[C@H](NC(=O)COC)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)ccc1F ZINC000095578199 562771168 /nfs/dbraw/zinc/77/11/68/562771168.db2.gz XMDOGYLRIDFOSQ-GMQQYTKMSA-N 0 3 537.676 3.861 1 30 KHEFHN C#Cc1cccc(C[C@H](NC(=O)COC)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)c1F ZINC000095578789 562771392 /nfs/dbraw/zinc/77/13/92/562771392.db2.gz DGWCRGXULLAKNL-KKUQBAQOSA-N 0 3 537.676 3.861 1 30 KHEFHN C#Cc1cccc(C[C@H](NC(=O)COC)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)c1 ZINC000095579323 562771533 /nfs/dbraw/zinc/77/15/33/562771533.db2.gz NVMABPBDYKXNKD-GMQQYTKMSA-N 0 3 519.686 3.722 1 30 KHEFHN CCNCC(=O)Nc1c(C)cc(CNC(N)=NC(=O)c2c(C)snc2-c2ccc(OC)cc2)cc1Cl ZINC000095580324 562771801 /nfs/dbraw/zinc/77/18/01/562771801.db2.gz CFOOPZRWMSOYBL-UHFFFAOYSA-N 0 3 529.066 3.882 1 30 KHEFHN C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2cc(C#C[C@H](C)O)ccc2S1(=O)=O ZINC000095598941 562777658 /nfs/dbraw/zinc/77/76/58/562777658.db2.gz AXBJPSYRCLUHNL-PBANKSGMSA-N 0 3 562.732 3.987 1 30 KHEFHN C[C@@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc(-c3ccccc3)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095599310 562777963 /nfs/dbraw/zinc/77/79/63/562777963.db2.gz AXBJPSYRCLUHNL-XDAUYTPDSA-N 0 3 562.732 3.987 1 30 KHEFHN C[C@@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc(-c3ccccc3)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095600268 562778727 /nfs/dbraw/zinc/77/87/27/562778727.db2.gz AXBJPSYRCLUHNL-CNFUJFEGSA-N 0 3 562.732 3.987 1 30 KHEFHN C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2ncc(C#C[C@H](C)O)cc2C1=O ZINC000095602328 562779979 /nfs/dbraw/zinc/77/99/79/562779979.db2.gz KSFWKEJSKQZBOG-PUMORYBASA-N 0 3 527.665 3.833 1 30 KHEFHN C[C@@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(-c3ccccc3)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095603097 562780346 /nfs/dbraw/zinc/78/03/46/562780346.db2.gz AXBJPSYRCLUHNL-BHUVWSLTSA-N 0 3 562.732 3.987 1 30 KHEFHN C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc(-c3ccccc3)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095603699 562780632 /nfs/dbraw/zinc/78/06/32/562780632.db2.gz AXBJPSYRCLUHNL-AOHZZOSCSA-N 0 3 562.732 3.987 1 30 KHEFHN C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2cc(C#C[C@H](C)O)ccc2S1(=O)=O ZINC000095604299 562780926 /nfs/dbraw/zinc/78/09/26/562780926.db2.gz AXBJPSYRCLUHNL-CYOUBLJMSA-N 0 3 562.732 3.987 1 30 KHEFHN CC#CCn1c(=O)c2c(ccn2Cc2ccc3cc(Br)ccc3n2)nc1N1CCC[C@@H](N)C1 ZINC000095604740 562781157 /nfs/dbraw/zinc/78/11/57/562781157.db2.gz INDPOUQLSXSXMZ-LJQANCHMSA-N 0 3 505.420 3.508 1 30 KHEFHN C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc(-c3ccccc3)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095605112 562781387 /nfs/dbraw/zinc/78/13/87/562781387.db2.gz AXBJPSYRCLUHNL-QNBZCSHPSA-N 0 3 562.732 3.987 1 30 KHEFHN 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#Cc2cccnc2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C ZINC000095606652 562782304 /nfs/dbraw/zinc/78/23/04/562782304.db2.gz NQRQIWQPKLDGCG-PBHMPTJCSA-N 0 3 738.923 3.893 1 30 KHEFHN CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC#Cc2ccc(-c3nnn(C)n3)s2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C ZINC000095606680 562782291 /nfs/dbraw/zinc/78/22/91/562782291.db2.gz OYSXXUOWRTXTJQ-NOYPCPCSSA-N 0 3 844.020 3.842 1 30 KHEFHN Cc1cccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCCCC(=O)NCCSCc3csc(NC(=N)N)n3)C2=O)c1 ZINC000095608799 562783726 /nfs/dbraw/zinc/78/37/26/562783726.db2.gz UEJRCQPXIWAFRB-JGCGQSQUSA-N 0 3 740.916 3.634 1 30 KHEFHN Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCCCC(=O)NCCSCc3csc(NC(=N)N)n3)C2=O)c1 ZINC000095608800 562783729 /nfs/dbraw/zinc/78/37/29/562783729.db2.gz UEJRCQPXIWAFRB-YTTGMZPUSA-N 0 3 740.916 3.634 1 30 KHEFHN 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#Cc2ccc(-c3nnn(C)n3)s2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C ZINC000095612626 562785699 /nfs/dbraw/zinc/78/56/99/562785699.db2.gz XZAALRNRYPELIE-NRZVZKSDSA-N 0 3 826.030 3.750 1 30 KHEFHN NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1nc(NC(=O)C(=Cc2ccccc2)c2ccccc2)n[n-]1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000095614328 562786586 /nfs/dbraw/zinc/78/65/86/562786586.db2.gz FYBMJYGUSUOFHS-CMFSLASXSA-N 0 3 789.942 3.663 1 30 KHEFHN C[C@@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc(-c3ccccc3)cc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095734392 562788758 /nfs/dbraw/zinc/78/87/58/562788758.db2.gz AXBJPSYRCLUHNL-DTTPJGKXSA-N 0 3 562.732 3.987 1 30 KHEFHN C[C@@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(-c3ccccc3)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095734566 562788742 /nfs/dbraw/zinc/78/87/42/562788742.db2.gz AXBJPSYRCLUHNL-NBTLCYJSSA-N 0 3 562.732 3.987 1 30 KHEFHN O=S(=O)(Cc1ccccc1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1 ZINC000095874206 562790178 /nfs/dbraw/zinc/79/01/78/562790178.db2.gz POMWDDPXYDEPMP-OIFRRMEBSA-N 0 3 500.664 3.841 1 30 KHEFHN 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@H](O)[C@H](c1ccccc1)N(C)C)C3(C)C ZINC000095910319 517319985 /nfs/dbraw/zinc/31/99/85/517319985.db2.gz NPRVQNPPCYLJJE-KMXSKCLISA-N 0 3 725.832 3.817 1 30 biogenic,in-vitro KHEFHN CCN1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)CC1 ZINC000096176157 562792130 /nfs/dbraw/zinc/79/21/30/562792130.db2.gz XYYJHGDUPLHHPM-UHFFFAOYSA-N 0 3 556.617 3.796 1 30 KHEFHN CCN1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cncn([C@@H](C)c5ccc(F)c(F)c5)c4=O)cc3n2)CC1 ZINC000096176161 562792126 /nfs/dbraw/zinc/79/21/26/562792126.db2.gz YJHJOFKZMBMCBY-FQEVSTJZSA-N 0 3 571.632 3.752 1 30 KHEFHN COCCN1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cccn([C@@H](C)c5ccc(F)c(F)c5)c4=O)cc3n2)CC1 ZINC000096176162 562792124 /nfs/dbraw/zinc/79/21/24/562792124.db2.gz DNLZVSVKDXRJBB-QFIPXVFZSA-N 0 3 600.670 3.983 1 30 KHEFHN COCCN1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cccn([C@@H](CO)c5ccc(F)c(F)c5)c4=O)cc3c2)CC1 ZINC000096176183 562792136 /nfs/dbraw/zinc/79/21/36/562792136.db2.gz ZRNAAFXVJQSBAZ-YTTGMZPUSA-N 0 3 615.681 3.561 1 30 KHEFHN CN1CC[C@H](Oc2ccnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc32)C1 ZINC000096176213 562792187 /nfs/dbraw/zinc/79/21/87/562792187.db2.gz YUSFKKAHKZVIRL-QFIPXVFZSA-N 0 3 528.559 3.587 1 30 KHEFHN CN1CCC(Oc2ccnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc32)CC1 ZINC000096176218 562792189 /nfs/dbraw/zinc/79/21/89/562792189.db2.gz MYHVBYXQAQVZCY-UHFFFAOYSA-N 0 3 542.586 3.978 1 30 KHEFHN C=CC[C@@H]1CN(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc2N(C)C1=O ZINC000096271649 562793854 /nfs/dbraw/zinc/79/38/54/562793854.db2.gz DWBXNQKRJAOIHK-OAQYLSRUSA-N 0 3 547.704 3.971 1 30 KHEFHN C=CC[C@H]1CN(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc2N(C)C1=O ZINC000096271650 562793900 /nfs/dbraw/zinc/79/39/00/562793900.db2.gz DWBXNQKRJAOIHK-NRFANRHFSA-N 0 3 547.704 3.971 1 30 KHEFHN CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c3ccccc3n(-c3ccccc3C#N)c2C#N)c2ccccc2OC12CCOCC2 ZINC000096285020 562795358 /nfs/dbraw/zinc/79/53/58/562795358.db2.gz CWXNEODDUDWHDU-WKRVVKTRSA-N 0 3 588.668 3.941 1 30 KHEFHN C#CCN(CCO)CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)c2cc1OC ZINC000096314031 562796499 /nfs/dbraw/zinc/79/64/99/562796499.db2.gz MQKDXIHEYWTCLH-UHFFFAOYSA-N 0 3 564.643 3.855 1 30 KHEFHN CCCCCCCC(=O)O[C@]12[C@H]([C@@H]3C=C(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=CC4[C@@]3(O)[C@H](C)[C@H]1OC(=O)c1ccccc1)C2(C)C ZINC000096904337 562798300 /nfs/dbraw/zinc/79/83/00/562798300.db2.gz QXFOVBNLMKQJFC-NNGASTTLSA-N 0 3 610.744 3.677 1 30 KHEFHN N#Cc1c([N-]C(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CCN(CCC1CC[NH2+]CC1)C2 ZINC000096913659 562800348 /nfs/dbraw/zinc/80/03/48/562800348.db2.gz VNOCQKQONOKQOW-UHFFFAOYSA-N 0 3 612.605 3.948 1 30 KHEFHN COc1cc2c(cc1OCCN1CCCCC1)ncnc2N1CCN(C(=S)Nc2ccncc2)CC1 ZINC000100057586 562806458 /nfs/dbraw/zinc/80/64/58/562806458.db2.gz IRUHXTQOEHKLSG-UHFFFAOYSA-N 0 3 507.664 3.638 1 30 KHEFHN COc1cc2c(cc1OCCN1CCCCC1)ncnc2N1CCN(C(=S)Nc2cccnc2)CC1 ZINC000100057621 562806486 /nfs/dbraw/zinc/80/64/86/562806486.db2.gz VVVVOEUKMSUAAI-UHFFFAOYSA-N 0 3 507.664 3.638 1 30 KHEFHN CCOc1cc2ncnc(NC3=CC(=O)C(OCc4cccc(OC)c4)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C ZINC000101105786 562809229 /nfs/dbraw/zinc/80/92/29/562809229.db2.gz SULRERSGIWVFEH-JXMROGBWSA-N 0 3 557.607 3.642 1 30 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515.589 3.568 1 30 KHEFHN COc1ccc(F)cc1-c1c2cc(C3=C[C@@H]4CN(CC(=O)N5CCC[C@H]5CO)C[C@H]4C3)[nH]c2ncc1C#N ZINC000473215496 562904037 /nfs/dbraw/zinc/90/40/37/562904037.db2.gz RSTIWHPPSZINQJ-KNKQGSTJSA-N 0 3 515.589 3.568 1 30 KHEFHN C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2ncc(C#C[C@H](C)O)cc2C1=O ZINC000072122975 562724613 /nfs/dbraw/zinc/72/46/13/562724613.db2.gz KSFWKEJSKQZBOG-HTWFIQDWSA-N 0 3 527.665 3.833 3 30 KHEFHN C[C@@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc(-c3ccccc3)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000072138538 562728802 /nfs/dbraw/zinc/72/88/02/562728802.db2.gz AXBJPSYRCLUHNL-GTEDWBNGSA-N 0 3 562.732 3.987 3 30 KHEFHN C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(-c3ccccc3)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000072139612 562729008 /nfs/dbraw/zinc/72/90/08/562729008.db2.gz AXBJPSYRCLUHNL-HSFWNXDSSA-N 0 3 562.732 3.987 3 30 KHEFHN C[C@@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccc(-c3ccccc3)cc1)O2 ZINC000072140853 562729186 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