smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NCCc1c[nH]cn1)C(C)C)C(=O)[O-] ZINC000003824462 561683316 /nfs/dbraw/zinc/68/33/16/561683316.db2.gz RDECPKAPXFKZRQ-FKBYEOEOSA-N -1 3 501.653 1.842 1 0 KDAFHM C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cn(C4CC4)c4cc(N5CCNCC5)c(F)cc4c3=O)S[C@H]12 ZINC000003914921 561684518 /nfs/dbraw/zinc/68/45/18/561684518.db2.gz PNDNMTDXTWZSAH-MERTXCKOSA-N -1 3 558.588 1.250 1 0 KDAFHM CCOC(=O)CNC(=O)[C@H](CSC(=O)N([O-])c1ccc(Cl)cc1)NC(=O)CC[C@H](N)C(=O)OCC ZINC000003916162 561684979 /nfs/dbraw/zinc/68/49/79/561684979.db2.gz VHXBSZCNVRHQOU-HOTGVXAUSA-N -1 3 533.003 1.224 1 0 KDAFHM CS(=O)(=O)[N-]C[C@@]1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc(Cl)c(N)c2)=NO1 ZINC000003933020 561687909 /nfs/dbraw/zinc/68/79/09/561687909.db2.gz ZVDBIMWPWVSMPA-HSZRJFAPSA-N -1 3 579.060 1.683 1 0 KDAFHM COc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccccc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1[O-] ZINC000003944727 561689906 /nfs/dbraw/zinc/68/99/06/561689906.db2.gz MLGCATYQZVMGBG-PBWVOLNLSA-N -1 3 514.531 1.809 1 0 in-vitro KDAFHM CS(=O)(=O)[N-]C[C@]1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc(Cl)c(N)c2)=NO1 ZINC000005493069 561696120 /nfs/dbraw/zinc/69/61/20/561696120.db2.gz ZVDBIMWPWVSMPA-QHCPKHFHSA-N -1 3 579.060 1.683 1 0 KDAFHM CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O ZINC000005833136 561698906 /nfs/dbraw/zinc/69/89/06/561698906.db2.gz JTGHPHRGVNQTOD-RRFJBIMHSA-N -1 3 554.461 1.576 1 0 KDAFHM CCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N2C(=O)[C@@]3(C(=O)OC)O[C@]21[C@H]1C(=O)N(c2ccccc2)C([O-])=C13 ZINC000008018900 561703529 /nfs/dbraw/zinc/70/35/29/561703529.db2.gz JWVSNPHOJVPYOZ-PMPRDHIQSA-N -1 3 545.548 1.754 1 0 KDAFHM NC(=O)c1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc([O-])c3[nH]c(=O)sc32)cc1 ZINC000013524377 561717256 /nfs/dbraw/zinc/71/72/56/561717256.db2.gz YYQIZLIXMVHWQL-UHFFFAOYSA-N -1 3 507.634 1.590 1 0 KDAFHM CCCCOc1ccc(S(=O)(=O)N2CC(NC[C@H](O)c3ccc(O)c([N-]S(C)(=O)=O)c3)C2)cc1 ZINC000013534467 561717879 /nfs/dbraw/zinc/71/78/79/561717879.db2.gz OFVSLLMGVJGWPD-QFIPXVFZSA-N -1 3 513.638 1.639 1 0 KDAFHM O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ccccc1-c1nn[n-]n1 ZINC000013579397 561719958 /nfs/dbraw/zinc/71/99/58/561719958.db2.gz HVWKPDRACAPPCI-UHFFFAOYSA-N -1 3 501.885 1.992 1 0 KDAFHM O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ccccc1-c1nnn[n-]1 ZINC000013579397 561719956 /nfs/dbraw/zinc/71/99/56/561719956.db2.gz HVWKPDRACAPPCI-UHFFFAOYSA-N -1 3 501.885 1.992 1 0 KDAFHM Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@@H](CCCCNc3ncc[nH]3)C2)C(=O)[O-])c(C)c1 ZINC000013803559 561731104 /nfs/dbraw/zinc/73/11/04/561731104.db2.gz XSWBDJJHLSCEQS-HKUYNNGSSA-N -1 3 520.612 1.610 1 0 KDAFHM Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@H](CCCCNc3ncc[nH]3)C2)C(=O)[O-])c(C)c1 ZINC000013803561 561731077 /nfs/dbraw/zinc/73/10/77/561731077.db2.gz XSWBDJJHLSCEQS-MJGOQNOKSA-N -1 3 520.612 1.610 1 0 KDAFHM Cc1cc(C)c(S(=O)(=O)N[C@H](CNC(=O)C2=NO[C@@H](CCCCNc3ncc[nH]3)C2)C(=O)[O-])c(C)c1 ZINC000013803604 561731028 /nfs/dbraw/zinc/73/10/28/561731028.db2.gz XSWBDJJHLSCEQS-PKOBYXMFSA-N -1 3 520.612 1.610 1 0 KDAFHM Cc1cc(C)c(S(=O)(=O)N[C@H](CNC(=O)C2=NO[C@H](CCCCNc3ncc[nH]3)C2)C(=O)[O-])c(C)c1 ZINC000013803607 561731058 /nfs/dbraw/zinc/73/10/58/561731058.db2.gz XSWBDJJHLSCEQS-IEBWSBKVSA-N -1 3 520.612 1.610 1 0 KDAFHM O=C([O-])[C@H](CNC(=O)c1ccc2c(cnn2CCCNc2ncc[nH]2)c1)NS(=O)(=O)c1ccccc1 ZINC000013803638 561731062 /nfs/dbraw/zinc/73/10/62/561731062.db2.gz MNUAKHJZUZOURO-IBGZPJMESA-N -1 3 511.564 1.423 1 0 KDAFHM Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)c2ccc3c(cnn3CCCNc3ncc[nH]3)c2)C(=O)[O-])cc1 ZINC000013803640 561731090 /nfs/dbraw/zinc/73/10/90/561731090.db2.gz CJNNFXROLIUTAK-FQEVSTJZSA-N -1 3 525.591 1.732 1 0 KDAFHM COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(S(=O)(=O)CCN3CCOCC3)CCCNC2)C(=O)[O-])cc1 ZINC000014164541 561737178 /nfs/dbraw/zinc/73/71/78/561737178.db2.gz RLDCURKHNWEZOG-IADCTJSHSA-N -1 3 589.711 1.352 1 0 KDAFHM COc1ccnc(C(=O)N[C@H]2COC(=O)[C@@H](Cc3ccccc3)[C@@H](OC(=O)C(C)C)[C@@H](C)OC2=O)c1[O-] ZINC000014853336 560227132 /nfs/dbraw/zinc/22/71/32/560227132.db2.gz MLGCATYQZVMGBG-OBUYZQBDSA-N -1 3 514.531 1.809 1 0 in-vitro KDAFHM COc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccccc3)[C@@H](OC(=O)C(C)C)[C@@H](C)OC2=O)c1[O-] ZINC000014853341 560227079 /nfs/dbraw/zinc/22/70/79/560227079.db2.gz MLGCATYQZVMGBG-XNGFIGEISA-N -1 3 514.531 1.809 1 0 in-vitro KDAFHM O=C(Nc1cccc2c1C(=O)c1c(-c3ccc(C(=O)NCCN4CCOCC4)s3)n[n-]c1-2)NN1CCOCC1 ZINC000014945262 561742808 /nfs/dbraw/zinc/74/28/08/561742808.db2.gz CQYIIUAWJXWMGE-UHFFFAOYSA-N -1 3 551.629 1.780 1 0 KDAFHM CN(C)C(=O)[C@H]([C@H](N)C(=O)N1CC[C@H](F)C1)C1CCC([N-]S(=O)(=O)c2ccc(F)cc2F)CC1 ZINC000014963944 561749312 /nfs/dbraw/zinc/74/93/12/561749312.db2.gz UYJJHUSVSWNRCU-CNJFGLLESA-N -1 3 504.575 1.404 1 0 KDAFHM C[C@@H](C(=O)N1CCOCC1)N1CC[C@H]([N-]S(=O)(=O)c2ccc(-c3nnc(Cl)s3)s2)C1=O ZINC000014965186 561749478 /nfs/dbraw/zinc/74/94/78/561749478.db2.gz JRSNMAKJGFZLQH-QWRGUYRKSA-N -1 3 506.031 1.047 1 0 KDAFHM C[C@@H](C(=O)N1CCOCC1)N1CC[C@H]([N-]S(=O)(=O)c2ccc(-c3ncc(Cl)s3)s2)C1=O ZINC000014965190 561749412 /nfs/dbraw/zinc/74/94/12/561749412.db2.gz UYLYPFPUTRRLTD-RYUDHWBXSA-N -1 3 505.043 1.652 1 0 KDAFHM C[C@@H](C(=O)N1CCOCC1)N1CC[C@H]([N-]S(=O)(=O)c2cnc(-c3ccc(Cl)s3)s2)C1=O ZINC000014965199 561749535 /nfs/dbraw/zinc/74/95/35/561749535.db2.gz FXULWDDCWDGINP-RYUDHWBXSA-N -1 3 505.043 1.652 1 0 KDAFHM COc1c2ccc(c1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)CCCCC(=O)CCc1ccc([O-])c(c1)O2 ZINC000015251141 571737520 /nfs/dbraw/zinc/73/75/20/571737520.db2.gz RALVCBWUWHJOGL-SRUCACCHSA-N -1 3 504.532 1.600 1 0 endogenous,in-man KDAFHM COc1c2ccc(c1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)CCCCC(=O)CCc1ccc([O-])c(c1)O2 ZINC000015251144 571737633 /nfs/dbraw/zinc/73/76/33/571737633.db2.gz RALVCBWUWHJOGL-OYGZVTLKSA-N -1 3 504.532 1.600 1 0 endogenous,in-man KDAFHM COc1c2ccc(c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)CCCCC(=O)CCc1ccc([O-])c(c1)O2 ZINC000015251147 571737552 /nfs/dbraw/zinc/73/75/52/571737552.db2.gz RALVCBWUWHJOGL-HQRDVSCTSA-N -1 3 504.532 1.600 1 0 endogenous,in-man KDAFHM COc1c2ccc(c1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)CCCCC(=O)CCc1ccc([O-])c(c1)O2 ZINC000015251150 571737537 /nfs/dbraw/zinc/73/75/37/571737537.db2.gz RALVCBWUWHJOGL-FWJYYSRWSA-N -1 3 504.532 1.600 1 0 endogenous,in-man KDAFHM CCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N2C(=O)[C@@]3(C(=O)OC)O[C@]21[C@H]1C(=O)N(c2ccccc2)C([O-])=C13 ZINC000017611538 561757062 /nfs/dbraw/zinc/75/70/62/561757062.db2.gz JWVSNPHOJVPYOZ-WPSPSDEXSA-N -1 3 545.548 1.754 1 0 KDAFHM CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(CC(=O)[O-])CC1)CCCC3)C(=O)N2 ZINC000023310418 561761604 /nfs/dbraw/zinc/76/16/04/561761604.db2.gz BPMIILWVKNVIKR-JWGURIENSA-N -1 3 541.674 1.929 1 0 KDAFHM CS(=O)(=O)[N-][C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)NN)s1)C(c1ccccc1)c1ccccc1 ZINC000025971856 561763288 /nfs/dbraw/zinc/76/32/88/561763288.db2.gz USJGWEUTGWIYFM-XUZZJYLKSA-N -1 3 568.725 1.894 1 0 KDAFHM CS(=O)(=O)[N-][C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1csc(C(=N)NN)c1)C(c1ccccc1)c1ccccc1 ZINC000025972577 561763413 /nfs/dbraw/zinc/76/34/13/561763413.db2.gz JKSINGQSEHHBRE-XUZZJYLKSA-N -1 3 568.725 1.894 1 0 KDAFHM COc1ccc(C2=NO[C@@](C[N-]S(C)(=O)=O)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)cc1 ZINC000025974214 561763449 /nfs/dbraw/zinc/76/34/49/561763449.db2.gz HUVITOZOLBEYGQ-DEOSSOPVSA-N -1 3 559.626 1.456 1 0 KDAFHM COc1ccc(C2=NO[C@](C[N-]S(C)(=O)=O)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)cc1 ZINC000025974223 561763445 /nfs/dbraw/zinc/76/34/45/561763445.db2.gz HUVITOZOLBEYGQ-XMMPIXPASA-N -1 3 559.626 1.456 1 0 KDAFHM CS(=O)(=O)[N-]C[C@@]1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc3onc(N)c3c2)=NO1 ZINC000025980580 561763881 /nfs/dbraw/zinc/76/38/81/561763881.db2.gz TYOJRLVJXRQLFG-XMMPIXPASA-N -1 3 585.624 1.171 1 0 KDAFHM CS(=O)(=O)[N-]C[C@]1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc3onc(N)c3c2)=NO1 ZINC000025980588 561763777 /nfs/dbraw/zinc/76/37/77/561763777.db2.gz TYOJRLVJXRQLFG-DEOSSOPVSA-N -1 3 585.624 1.171 1 0 KDAFHM CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS(=O)(=O)c1ccccn1)[N-]S(C)(=O)=O ZINC000026015900 561766353 /nfs/dbraw/zinc/76/63/53/561766353.db2.gz RKGLEZQAQGIHHP-KKUQBAQOSA-N -1 3 630.789 1.633 1 0 KDAFHM CCCC[C@@H](C(=O)N[C@@H](CC(=O)[O-])[C@@H](Cc1ccccc1)C(N)=O)n1nnnc1[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN ZINC000026150683 561767649 /nfs/dbraw/zinc/76/76/49/561767649.db2.gz PFYGPKZYJDATEB-DNZIZEQUSA-N -1 3 617.711 1.548 1 0 KDAFHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](CCC(=O)N1CCC2(CCN(c3ccc(C(N)=[NH2+])cc3)C2=O)CC1)C(=O)[O-] ZINC000026175723 561770878 /nfs/dbraw/zinc/77/08/78/561770878.db2.gz DYYSGNJUTBUSGU-IBGZPJMESA-N -1 3 560.633 1.133 1 0 KDAFHM COc1ccccc1CNC(=[NH2+])c1ccc(C2=NO[C@@H](CC(=O)NC[C@H]([N-]S(=O)(=O)c3c(C)noc3C)C(=O)[O-])C2)cc1 ZINC000026280829 561779019 /nfs/dbraw/zinc/77/90/19/561779019.db2.gz TZNONWHMJMACBE-GGAORHGYSA-N -1 3 612.665 1.846 1 0 KDAFHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(=[NH2+])NCc3cccc(F)c3)cc2)=NO1)C(=O)[O-] ZINC000026280835 561779005 /nfs/dbraw/zinc/77/90/05/561779005.db2.gz KETXXGYWJMZTGU-GGAORHGYSA-N -1 3 600.629 1.977 1 0 KDAFHM Cn1ccc(=O)n(C[C@@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N([O-])C=O)c1=O ZINC000026393005 561786166 /nfs/dbraw/zinc/78/61/66/561786166.db2.gz IBBWGNRWVQJYIM-HNNXBMFYSA-N -1 3 543.476 1.928 1 0 KDAFHM Cn1ccc(=O)n(C[C@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N([O-])C=O)c1=O ZINC000026393009 561786146 /nfs/dbraw/zinc/78/61/46/561786146.db2.gz IBBWGNRWVQJYIM-OAHLLOKOSA-N -1 3 543.476 1.928 1 0 KDAFHM CS(=O)(=O)N[C@H](COCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCC[N-]S(=O)(=O)c1ccc(-c2ccccn2)s1 ZINC000026479236 561791557 /nfs/dbraw/zinc/79/15/57/561791557.db2.gz UESYZEHOFSAWKC-RRPNLBNLSA-N -1 3 713.860 1.636 1 0 KDAFHM CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCN([O-])C=O)NC(=O)[C@H]2CCCN2C1=O ZINC000026479944 561791555 /nfs/dbraw/zinc/79/15/55/561791555.db2.gz HXBBWXNGRCPZMD-AQENTZESSA-N -1 3 573.691 1.151 1 0 KDAFHM CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCN([O-])C=O)NC(=O)[C@@H]2CCCCN2C1=O ZINC000026482138 561791843 /nfs/dbraw/zinc/79/18/43/561791843.db2.gz SWFNNXRBXDNPEJ-UMESGILHSA-N -1 3 587.718 1.541 1 0 KDAFHM CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCN([O-])C=O)NC(=O)[C@@H]2CCCCN2C1=O ZINC000026482330 561791891 /nfs/dbraw/zinc/79/18/91/561791891.db2.gz BSZDYXIGRXVGOC-WKNJGTSGSA-N -1 3 573.691 1.151 1 0 KDAFHM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)COC[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-] ZINC000026482985 561791991 /nfs/dbraw/zinc/79/19/91/561791991.db2.gz JUIVTUOMDOIPTG-RYCFVGSHSA-N -1 3 556.660 1.126 1 0 KDAFHM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)COC[C@@H](C)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)[O-] ZINC000026482993 561792039 /nfs/dbraw/zinc/79/20/39/561792039.db2.gz JUIVTUOMDOIPTG-HVVFZDMJSA-N -1 3 556.660 1.126 1 0 KDAFHM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CSCCNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-] ZINC000026483489 561792114 /nfs/dbraw/zinc/79/21/14/561792114.db2.gz NWZGUWGWACWBGZ-HJOGWXRNSA-N -1 3 558.701 1.454 1 0 KDAFHM CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCN([O-])C=O)NC(=O)[C@H]2CCCCN2C1=O ZINC000026486868 561792538 /nfs/dbraw/zinc/79/25/38/561792538.db2.gz BSZDYXIGRXVGOC-AQENTZESSA-N -1 3 573.691 1.151 1 0 KDAFHM CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCN([O-])C=O)NC(=O)[C@H]2CCCCN2C1=O ZINC000026487191 561792640 /nfs/dbraw/zinc/79/26/40/561792640.db2.gz SWFNNXRBXDNPEJ-HAARDXOJSA-N -1 3 587.718 1.541 1 0 KDAFHM CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCN([O-])C=O)NC(=O)[C@@H]2CCCN2C1=O ZINC000026487767 561792780 /nfs/dbraw/zinc/79/27/80/561792780.db2.gz HXBBWXNGRCPZMD-WKNJGTSGSA-N -1 3 573.691 1.151 1 0 KDAFHM N[C@@H](Cc1ccc(O)cc1)C(=O)NC/C=C/CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000026491204 561793321 /nfs/dbraw/zinc/79/33/21/561793321.db2.gz UUYZLRBCIYMWSZ-QXLCTWCWSA-N -1 3 522.602 1.128 1 0 KDAFHM COC(=O)[C@H]1Cc2ccc([O-])c(c2)Oc2ccc(cc2)C[C@H](NC(C)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1 ZINC000026494915 561794129 /nfs/dbraw/zinc/79/41/29/561794129.db2.gz ZZGFITOJDYJAOJ-CCDWMCETSA-N -1 3 561.591 1.879 1 0 KDAFHM CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCCN([O-])C=O)NC(=O)[C@H]2CCCCN2C1=O ZINC000026497004 561794439 /nfs/dbraw/zinc/79/44/39/561794439.db2.gz GCBOZRVKRVLULH-ZPOGELFWSA-N -1 3 601.745 1.931 1 0 KDAFHM CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCCN([O-])C=O)NC(=O)[C@@H]2CCCCN2C1=O ZINC000026497012 561794582 /nfs/dbraw/zinc/79/45/82/561794582.db2.gz GCBOZRVKRVLULH-LFOFZZIDSA-N -1 3 601.745 1.931 1 0 KDAFHM COC(=O)[C@H]1Cc2ccc([O-])c(c2)Oc2ccc(cc2)C[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1 ZINC000026501020 561795484 /nfs/dbraw/zinc/79/54/84/561795484.db2.gz OYUVAYNPMPDLBV-RJGXRXQPSA-N -1 3 519.554 1.701 1 0 KDAFHM O=C([O-])[C@H](CNC(=O)c1ccc2c(c1)C(=O)N(CCC1CC[NH2+]CC1)C2)[N-]S(=O)(=O)c1cccs1 ZINC000026508766 561797003 /nfs/dbraw/zinc/79/70/03/561797003.db2.gz TVTYTTGLAUMQMH-IBGZPJMESA-N -1 3 520.633 1.255 1 0 KDAFHM COC(=O)[C@@H]1Cc2ccc(cc2)Oc2cc(ccc2[O-])C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1 ZINC000026508991 561797013 /nfs/dbraw/zinc/79/70/13/561797013.db2.gz HMIWDSDBFYDRPY-HJOGWXRNSA-N -1 3 604.616 1.596 1 0 KDAFHM COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1[N-]S(=O)(=O)c1ccc(S(N)(=O)=O)cc1 ZINC000026646157 561807548 /nfs/dbraw/zinc/80/75/48/561807548.db2.gz SXQQCGIJAURFQM-UHFFFAOYSA-N -1 3 623.710 1.179 1 0 KDAFHM CCCCS(=O)(=O)[N-][C@H]1CO[C@@H](C/C=C/C(=O)OCCCCCCCCC(=O)OC)[C@H](O)[C@@H]1O ZINC000026666119 561811325 /nfs/dbraw/zinc/81/13/25/561811325.db2.gz XIUTYZMBGBHBME-FPIKEZRGSA-N -1 3 507.646 1.588 1 0 KDAFHM CS(=O)(=O)Nc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc([O-])c3[nH]c(=O)sc32)cc1 ZINC000026948180 561828681 /nfs/dbraw/zinc/82/86/81/561828681.db2.gz MAAOWWNLDLETQH-UHFFFAOYSA-N -1 3 557.716 1.863 1 0 KDAFHM CC(C)(C)[C@H](NCCCc1c[nH]cn1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000027183345 561842104 /nfs/dbraw/zinc/84/21/04/561842104.db2.gz RXNSVMOCVKTVBN-QNWVGRARSA-N -1 3 526.638 1.135 1 0 KDAFHM N=C(N)c1csc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NCC(=O)[O-])C(c2ccccc2)c2ccccc2)n1 ZINC000027186527 561842659 /nfs/dbraw/zinc/84/26/59/561842659.db2.gz PNRJDXLLDVWYNY-GBXCKJPGSA-N -1 3 534.642 1.909 1 0 KDAFHM CCCCOC(=O)N1C[C@@]2(CC(C(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)[O-])=NO2)C[C@H]1CNc1ncc[nH]1 ZINC000027299620 561848715 /nfs/dbraw/zinc/84/87/15/561848715.db2.gz TZNXKIAIKROUOK-AHPZTNMXSA-N -1 3 633.728 1.821 1 0 KDAFHM Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@]3(C2)C[C@@H](CNc2ncc[nH]2)N(C(=O)OCc2cccnc2)C3)C(=O)[O-])c(C)c1 ZINC000027299971 561848923 /nfs/dbraw/zinc/84/89/23/561848923.db2.gz KCNHHQRQBVCSLO-RSDZZNSJSA-N -1 3 668.733 1.616 1 0 KDAFHM O=C([O-])[C@H](CNC(=O)C1=NO[C@@H](CCCCNc2[nH]cc[nH+]2)C1)[N-]S(=O)(=O)c1c(Cl)cccc1Cl ZINC000027310685 561850567 /nfs/dbraw/zinc/85/05/67/561850567.db2.gz XALBNVRGPPBLSG-LRDDRELGSA-N -1 3 547.421 1.992 1 0 KDAFHM O=C([O-])[C@H](CNC(=O)C1=NO[C@H](CCCCNc2[nH]cc[nH+]2)C1)[N-]S(=O)(=O)c1c(Cl)cccc1Cl ZINC000027310691 561850571 /nfs/dbraw/zinc/85/05/71/561850571.db2.gz XALBNVRGPPBLSG-WBMJQRKESA-N -1 3 547.421 1.992 1 0 KDAFHM O=C([O-])[C@H](CNC(=O)C1=NO[C@@H](CCCCNc2ncc[nH]2)C1)NS(=O)(=O)c1cccc2ccccc21 ZINC000027313188 561851076 /nfs/dbraw/zinc/85/10/76/561851076.db2.gz XFDKWSFQBFPAAC-PXNSSMCTSA-N -1 3 528.591 1.838 1 0 KDAFHM O=C([O-])[C@H](CNC(=O)C1=NO[C@H](CCCCNc2ncc[nH]2)C1)NS(=O)(=O)c1cccc2ccccc21 ZINC000027313194 561851108 /nfs/dbraw/zinc/85/11/08/561851108.db2.gz XFDKWSFQBFPAAC-XLIONFOSSA-N -1 3 528.591 1.838 1 0 KDAFHM Cc1cccc(Cl)c1S(=O)(=O)N[C@@H](CNC(=O)C1=NO[C@@H](CCCCNc2ncc[nH]2)C1)C(=O)[O-] ZINC000027316327 561851626 /nfs/dbraw/zinc/85/16/26/561851626.db2.gz KJEBFTVYEJJYBP-YOEHRIQHSA-N -1 3 527.003 1.647 1 0 KDAFHM Cc1cccc(Cl)c1S(=O)(=O)N[C@@H](CNC(=O)C1=NO[C@H](CCCCNc2ncc[nH]2)C1)C(=O)[O-] ZINC000027316332 561851761 /nfs/dbraw/zinc/85/17/61/561851761.db2.gz KJEBFTVYEJJYBP-PBHICJAKSA-N -1 3 527.003 1.647 1 0 KDAFHM CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](CNC(=O)c2ccc3c(cnn3CCCNc3ncc[nH]3)c2)C(=O)[O-])cc1 ZINC000027650054 561876413 /nfs/dbraw/zinc/87/64/13/561876413.db2.gz RCNKQRRXCAYIPG-NRFANRHFSA-N -1 3 568.616 1.382 1 0 KDAFHM COc1ccc(S(=O)(=O)N[C@@H](CNC(=O)c2ccc3c(cnn3CCCNc3ncc[nH]3)c2)C(=O)[O-])cc1 ZINC000027657088 561877975 /nfs/dbraw/zinc/87/79/75/561877975.db2.gz DRFDCVQCCLEVPB-FQEVSTJZSA-N -1 3 541.590 1.432 1 0 KDAFHM CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3c(cc2C1=O)OCO3)C(=O)[O-] ZINC000027734816 561881697 /nfs/dbraw/zinc/88/16/97/561881697.db2.gz HGYBTJHBZBLHNW-FSSWDIPSSA-N -1 3 566.611 1.332 1 0 KDAFHM CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2ccccc2C1=O)C(=O)[O-] ZINC000027743075 561882802 /nfs/dbraw/zinc/88/28/02/561882802.db2.gz WSCXNRYTEGYOOB-VJBWXMMDSA-N -1 3 522.602 1.604 1 0 KDAFHM COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@]2(S(=O)(=O)CCNCCCN(C)C)CCCNC2)C(=O)[O-])cc1 ZINC000027993679 561893419 /nfs/dbraw/zinc/89/34/19/561893419.db2.gz CJASQSIGTKSMFJ-QABMSTFYSA-N -1 3 604.770 1.561 1 0 KDAFHM COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(S(=O)(=O)CCNCCCN(C)C)CCCNC2)C(=O)[O-])cc1 ZINC000027993684 561893423 /nfs/dbraw/zinc/89/34/23/561893423.db2.gz CJASQSIGTKSMFJ-NGQVCNFZSA-N -1 3 604.770 1.561 1 0 KDAFHM COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@]2(S(=O)(=O)CCN3CCOCC3)CCCNC2)C(=O)[O-])cc1 ZINC000027993691 561893449 /nfs/dbraw/zinc/89/34/49/561893449.db2.gz RLDCURKHNWEZOG-MUAVYFROSA-N -1 3 589.711 1.352 1 0 KDAFHM COC(=O)C[N-]C(=O)C(F)(F)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C ZINC000028000887 561894695 /nfs/dbraw/zinc/89/46/95/561894695.db2.gz HEDPACPYFUGUAZ-URVUXULASA-N -1 3 610.655 1.748 1 0 KDAFHM COC(=O)C[N-]C(=O)C(F)(F)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C ZINC000028000892 561894709 /nfs/dbraw/zinc/89/47/09/561894709.db2.gz HEDPACPYFUGUAZ-ONTIZHBOSA-N -1 3 610.655 1.748 1 0 KDAFHM CCOc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nc2c(C3CCCC3)nn(C)c2c(=O)[n-]1 ZINC000028136101 561906570 /nfs/dbraw/zinc/90/65/70/561906570.db2.gz KQRMPLPRESELFZ-UHFFFAOYSA-N -1 3 530.651 1.679 1 0 KDAFHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](CNC(=O)N1CCC2(CC1)CCN(c1cc[nH+]cc1)CC2)C(=O)[O-] ZINC000028264244 561912477 /nfs/dbraw/zinc/91/24/77/561912477.db2.gz QJTMDUFVKLGAAJ-IBGZPJMESA-N -1 3 520.612 1.510 1 0 KDAFHM CCOc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[n-]1 ZINC000028352096 561915657 /nfs/dbraw/zinc/91/56/57/561915657.db2.gz JKKDCZMQLGLGTR-UHFFFAOYSA-N -1 3 530.651 1.748 1 0 KDAFHM CCC[C@H](NC(=O)[C@@H]1[C@@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nn[n-]n1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccncc1 ZINC000028360471 561916720 /nfs/dbraw/zinc/91/67/20/561916720.db2.gz BKDGCMAGCCQTOD-MBJXKSHXSA-N -1 3 736.919 1.948 1 0 KDAFHM CCC[C@H](NC(=O)[C@@H]1[C@@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nnn[n-]1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccncc1 ZINC000028360471 561916719 /nfs/dbraw/zinc/91/67/19/561916719.db2.gz BKDGCMAGCCQTOD-MBJXKSHXSA-N -1 3 736.919 1.948 1 0 KDAFHM CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nn[n-]n1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccncc1 ZINC000028360485 561916728 /nfs/dbraw/zinc/91/67/28/561916728.db2.gz BKDGCMAGCCQTOD-PLNJWLRJSA-N -1 3 736.919 1.948 1 0 KDAFHM CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nnn[n-]1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccncc1 ZINC000028360485 561916727 /nfs/dbraw/zinc/91/67/27/561916727.db2.gz BKDGCMAGCCQTOD-PLNJWLRJSA-N -1 3 736.919 1.948 1 0 KDAFHM CCC[C@H](NC(=O)[C@@H]1[C@@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nn[n-]n1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)CC ZINC000028367465 561917836 /nfs/dbraw/zinc/91/78/36/561917836.db2.gz HTJALJYRNROJGI-NOVKMFLJSA-N -1 3 687.887 1.590 1 0 KDAFHM CCC[C@H](NC(=O)[C@@H]1[C@@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nnn[n-]1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)CC ZINC000028367465 561917833 /nfs/dbraw/zinc/91/78/33/561917833.db2.gz HTJALJYRNROJGI-NOVKMFLJSA-N -1 3 687.887 1.590 1 0 KDAFHM CS(=O)(=O)[N-][C@@H](CNC(=O)c1ccc(-c2ccccc2S(N)(=O)=O)cc1)C(=O)Nc1ccc(Br)cn1 ZINC000028369317 561918062 /nfs/dbraw/zinc/91/80/62/561918062.db2.gz LGZCUIPYZVKZLT-SFHVURJKSA-N -1 3 596.485 1.445 1 0 KDAFHM CS(=O)(=O)[N-][C@H](CNC(=O)c1ccc(-c2ccccc2S(N)(=O)=O)cc1)C(=O)Nc1ccc(Br)cn1 ZINC000028369325 561918083 /nfs/dbraw/zinc/91/80/83/561918083.db2.gz LGZCUIPYZVKZLT-GOSISDBHSA-N -1 3 596.485 1.445 1 0 KDAFHM CN[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-])C(C)C ZINC000028385562 561920893 /nfs/dbraw/zinc/92/08/93/561920893.db2.gz ANIKUQYMEBXPOG-QORCZRPOSA-N -1 3 538.645 1.467 1 0 KDAFHM CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000028387212 561921435 /nfs/dbraw/zinc/92/14/35/561921435.db2.gz OJLKUGHWQOZDMH-ZJZGAYNASA-N -1 3 524.618 1.206 1 0 KDAFHM CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000028387218 561921424 /nfs/dbraw/zinc/92/14/24/561921424.db2.gz QMPOYTKMXHPCTF-OJMYLLANSA-N -1 3 609.724 1.101 1 0 KDAFHM CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000028387224 561921352 /nfs/dbraw/zinc/92/13/52/561921352.db2.gz QMPOYTKMXHPCTF-KKASSDGMSA-N -1 3 609.724 1.101 1 0 KDAFHM CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N([C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-])C1CCCCC1 ZINC000028389068 561921860 /nfs/dbraw/zinc/92/18/60/561921860.db2.gz CPCDMCRMDUXWOH-RAAUGIHRSA-N -1 3 601.745 1.533 1 0 KDAFHM CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000028392044 561922500 /nfs/dbraw/zinc/92/25/00/561922500.db2.gz GZYDEORLFAWHGU-UXXDJHJKSA-N -1 3 630.142 1.364 1 0 KDAFHM C[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-])C(C)(C)C ZINC000028397573 561923344 /nfs/dbraw/zinc/92/33/44/561923344.db2.gz QZSKAMODKPRYLL-DAZBKPSJSA-N -1 3 609.724 1.101 1 0 KDAFHM C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000028456419 561923888 /nfs/dbraw/zinc/92/38/88/561923888.db2.gz WMJDFJUTYPFTKN-NELKFLMZSA-N -1 3 643.741 1.297 1 0 KDAFHM CC(C)[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-])C(C)C ZINC000028456823 561923952 /nfs/dbraw/zinc/92/39/52/561923952.db2.gz OKARVXQPGJAHDE-XLIKFSOKSA-N -1 3 623.751 1.347 1 0 KDAFHM CC(C)C[C@@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000028458730 561924555 /nfs/dbraw/zinc/92/45/55/561924555.db2.gz ONYSDGJBRDRMGJ-NBBGBEJASA-N -1 3 609.724 1.101 1 0 KDAFHM CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000028459749 561924817 /nfs/dbraw/zinc/92/48/17/561924817.db2.gz XWAVIXQZSTUJQI-WRTIUAHLSA-N -1 3 645.757 1.864 1 0 KDAFHM CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-])N(C)C ZINC000028459914 561924887 /nfs/dbraw/zinc/92/48/87/561924887.db2.gz YEBGRKHNXPEHRQ-CQJMVLFOSA-N -1 3 552.672 1.809 1 0 KDAFHM CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000028459920 561924907 /nfs/dbraw/zinc/92/49/07/561924907.db2.gz DRGKFBMUMVQMQF-KKASSDGMSA-N -1 3 609.724 1.101 1 0 KDAFHM CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cccc2ccccc21)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000028460190 561924910 /nfs/dbraw/zinc/92/49/10/561924910.db2.gz ZXEYYFFMECZFKH-WRTIUAHLSA-N -1 3 645.757 1.864 1 0 KDAFHM COc1ccc([O-])c(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccccc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)n1 ZINC000028473319 561927336 /nfs/dbraw/zinc/92/73/36/561927336.db2.gz OIZQBRISGBWNCG-PBWVOLNLSA-N -1 3 514.531 1.809 1 0 KDAFHM COc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccc(NC=O)cc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1[O-] ZINC000028474116 561927479 /nfs/dbraw/zinc/92/74/79/561927479.db2.gz VWWKUIWEUYKWMW-HZNUMKHLSA-N -1 3 557.556 1.378 1 0 KDAFHM COc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccc(N(C)C)cc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1[O-] ZINC000028474300 561927620 /nfs/dbraw/zinc/92/76/20/561927620.db2.gz SWPDFJGFZJQVBH-XXPWESIGSA-N -1 3 557.600 1.875 1 0 KDAFHM CC(=O)O[C@H]1O[C@H]([C@@H]2c3cccc([O-])c3C(=O)c3c(O)cc(C)cc32)[C@H](O)[C@@H](OC(=O)C=C(C)C)[C@H]1O ZINC000028652346 561946158 /nfs/dbraw/zinc/94/61/58/561946158.db2.gz NVWRUTJMHZBGQX-ZSXTWDPGSA-N -1 3 512.511 1.970 1 0 biogenic,in-vitro KDAFHM CC(=O)O[C@H]1O[C@H]([C@@]2(O)c3cccc([O-])c3C(=O)c3c(O)cc(C)cc32)[C@H](O)[C@@H](OC(=O)C=C(C)C)[C@H]1O ZINC000028652352 561946145 /nfs/dbraw/zinc/94/61/45/561946145.db2.gz CWTBVTWONZDFAF-IQKWJPHWSA-N -1 3 528.510 1.074 1 0 biogenic,in-vitro KDAFHM CC(=O)O[C@H]1O[C@H]([C@]2(O)c3cccc([O-])c3C(=O)c3c(O)cc(C)cc32)[C@H](O)[C@@H](OC(=O)C=C(C)C)[C@H]1O ZINC000028652356 561946174 /nfs/dbraw/zinc/94/61/74/561946174.db2.gz CWTBVTWONZDFAF-DKYHJMRNSA-N -1 3 528.510 1.074 1 0 biogenic,in-vitro KDAFHM CON(C(=O)[C@@H](CCc1cccc[n+]1[O-])[N-]S(=O)(=O)Cc1ccccc1)[C@@H](CCC(=O)[O-])C(=O)NCc1cc(Cl)ccc1C[NH3+] ZINC000028706256 561949492 /nfs/dbraw/zinc/94/94/92/561949492.db2.gz SCUUXVLFVPNWAQ-SXOMAYOGSA-N -1 3 662.165 1.793 1 0 KDAFHM NCc1ccc(Cl)cc1CNC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1 ZINC000028706262 561949515 /nfs/dbraw/zinc/94/95/15/561949515.db2.gz MJNGSVGAWLRENR-IZZNHLLZSA-N -1 3 632.139 1.519 1 0 KDAFHM NCc1ccc(Cl)cc1CNC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1 ZINC000028706264 561949480 /nfs/dbraw/zinc/94/94/80/561949480.db2.gz MJNGSVGAWLRENR-UIOOFZCWSA-N -1 3 632.139 1.519 1 0 KDAFHM NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCc1ccc(O)cc1)NCC(=O)[O-] ZINC000028706304 561949582 /nfs/dbraw/zinc/94/95/82/561949582.db2.gz ZPSJUJRQJVQURK-YADHBBJMSA-N -1 3 502.999 1.787 1 0 KDAFHM CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000028711174 561951792 /nfs/dbraw/zinc/95/17/92/561951792.db2.gz RSGIMSLIHIRVQV-CQJMVLFOSA-N -1 3 563.655 1.687 1 0 KDAFHM Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)N[C@@H](Cc2ccccc2)C(=O)C(F)(F)C(=O)[N-]CC(=O)N2CCCCC2)c1 ZINC000028756125 561956077 /nfs/dbraw/zinc/95/60/77/561956077.db2.gz DXFBFEWXAOUEQI-DEOSSOPVSA-N -1 3 608.646 1.862 1 0 KDAFHM Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)N[C@H](Cc2ccccc2)C(=O)C(F)(F)C(=O)[N-]CC(=O)N2CCCCC2)c1 ZINC000028756128 561956036 /nfs/dbraw/zinc/95/60/36/561956036.db2.gz DXFBFEWXAOUEQI-XMMPIXPASA-N -1 3 608.646 1.862 1 0 KDAFHM COC(=O)C[N-]C(=O)C(F)(F)C(=O)[C@@H](Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O ZINC000028756317 561956202 /nfs/dbraw/zinc/95/62/02/561956202.db2.gz XAMQZXSJYFEDPF-HXUWFJFHSA-N -1 3 555.538 1.022 1 0 KDAFHM COC(=O)C[N-]C(=O)C(F)(F)C(=O)[C@H](Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O ZINC000028756319 561956179 /nfs/dbraw/zinc/95/61/79/561956179.db2.gz XAMQZXSJYFEDPF-FQEVSTJZSA-N -1 3 555.538 1.022 1 0 KDAFHM COC(=O)CS(=O)(=O)[N-]c1ccccc1N1CCN(C(=O)[C@@H](CCCc2ccccc2)NC(=O)C(C)(C)N)CC1 ZINC000028876791 561975822 /nfs/dbraw/zinc/97/58/22/561975822.db2.gz KVFZRXGMADLPOG-HSZRJFAPSA-N -1 3 573.716 1.495 1 0 KDAFHM CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCN(c2ccccc2NS(=O)(=O)CC(=O)[O-])CC1 ZINC000028876796 561975774 /nfs/dbraw/zinc/97/57/74/561975774.db2.gz XEQZWAYIVODKJP-JOCHJYFZSA-N -1 3 559.689 1.407 1 0 KDAFHM C[C@@]1(O)[C@H](O)[C@@H](COC(=S)[N-]Cc2ccccc2)O[C@H]1n1cnc2c1ncnc2N[C@@H]1CCOC1 ZINC000029040314 561990487 /nfs/dbraw/zinc/99/04/87/561990487.db2.gz PRSAGONULJGHQI-ZACNCZFRSA-N -1 3 500.581 1.128 1 0 KDAFHM C[C@@]1(O)[C@H](O)[C@@H](COC(=S)[N-]Cc2ccccc2)O[C@H]1n1cnc2c1nc(Cl)nc2N[C@@H]1CCOC1 ZINC000029040327 561990515 /nfs/dbraw/zinc/99/05/15/561990515.db2.gz OYNHYGRSQZDDGV-KOZJHOLOSA-N -1 3 535.026 1.781 1 0 KDAFHM C[C@@]1(O)[C@H](O)[C@@H](COC(=S)[N-]C2CCCC2)O[C@H]1n1cnc2c1nc(Cl)nc2N[C@@H]1CCOC1 ZINC000029040333 561990512 /nfs/dbraw/zinc/99/05/12/561990512.db2.gz QQABXBMXBMRMEY-RDHYOHSBSA-N -1 3 513.020 1.524 1 0 KDAFHM CC(C)CCn1nc(-c2cccs2)c([O-])c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)CCN)ccc3N2)c1=O ZINC000029046715 561993010 /nfs/dbraw/zinc/99/30/10/561993010.db2.gz PLFXFJUFSRWQKF-UHFFFAOYSA-N -1 3 566.687 1.985 1 0 KDAFHM CC(C)CCn1nc(-c2cccs2)c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)CCN)ccc3N2)c1[O-] ZINC000029046715 561993008 /nfs/dbraw/zinc/99/30/08/561993008.db2.gz PLFXFJUFSRWQKF-UHFFFAOYSA-N -1 3 566.687 1.985 1 0 KDAFHM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1ccccc1 ZINC000029127558 561999995 /nfs/dbraw/zinc/99/99/95/561999995.db2.gz HZMOVNXNZYMORW-WZFFGLSISA-N -1 3 611.740 1.577 1 0 KDAFHM CCOC(=O)c1sc(NC(=O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(C)C)nc1C ZINC000029128182 562000574 /nfs/dbraw/zinc/00/05/74/562000574.db2.gz KYFPEDBTBBBTSK-QKYIWSEVSA-N -1 3 704.847 1.519 1 0 KDAFHM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1ccccc1O ZINC000029128245 562000720 /nfs/dbraw/zinc/00/07/20/562000720.db2.gz SNCLUHXMCTZVHZ-BHECOEPCSA-N -1 3 627.739 1.283 1 0 KDAFHM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(O)c1 ZINC000029128308 562000715 /nfs/dbraw/zinc/00/07/15/562000715.db2.gz YTGHNCWHASLJIK-WZFFGLSISA-N -1 3 627.739 1.283 1 0 KDAFHM CCOC(=O)CNC(=O)c1ccc(N2CCC([NH2+]C[C@H](O)c3ccc([O-])c([N-]S(C)(=O)=O)c3)CC2)cc1 ZINC000029234678 562009520 /nfs/dbraw/zinc/00/95/20/562009520.db2.gz SZTDHZDMVLKTOM-QHCPKHFHSA-N -1 3 534.635 1.349 1 0 KDAFHM N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000029318275 562012816 /nfs/dbraw/zinc/01/28/16/562012816.db2.gz JHNLCQILABXXEA-XWGVYQGASA-N -1 3 500.559 1.526 1 0 KDAFHM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)NCc1ccccc1 ZINC000029323266 562013155 /nfs/dbraw/zinc/01/31/55/562013155.db2.gz NMEOLDNNQLZEIR-ZWWPDORQSA-N -1 3 625.767 1.255 1 0 KDAFHM CC[C@@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029395225 562018394 /nfs/dbraw/zinc/01/83/94/562018394.db2.gz BCJUIXKEZBFONV-UATPHRJKSA-N -1 3 611.762 1.073 1 0 KDAFHM CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029395228 562018408 /nfs/dbraw/zinc/01/84/08/562018408.db2.gz BCJUIXKEZBFONV-BQSWGBOTSA-N -1 3 611.762 1.073 1 0 KDAFHM CC[C@@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@H](CC)C(=O)[O-] ZINC000029395230 562018386 /nfs/dbraw/zinc/01/83/86/562018386.db2.gz BCJUIXKEZBFONV-GGKYTPRKSA-N -1 3 611.762 1.073 1 0 KDAFHM CC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])[C@@H](C)CC)C(=O)[O-] ZINC000029395233 562018391 /nfs/dbraw/zinc/01/83/91/562018391.db2.gz BCJUIXKEZBFONV-XNQPPGSRSA-N -1 3 611.762 1.073 1 0 KDAFHM CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@H](C(=O)N[C@@H](CC)C(=O)[O-])[C@@H](C)CC ZINC000029398943 562019358 /nfs/dbraw/zinc/01/93/58/562019358.db2.gz XVFOTUZZIWEJJJ-HYDRUCDASA-N -1 3 593.722 1.366 1 0 KDAFHM CC[C@H](C)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029398949 562019301 /nfs/dbraw/zinc/01/93/01/562019301.db2.gz XPXZDWWAZUVRHS-PRWKWXBKSA-N -1 3 593.722 1.366 1 0 KDAFHM CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)[O-] ZINC000029399819 562019443 /nfs/dbraw/zinc/01/94/43/562019443.db2.gz XLVQZOYCEFFESK-XFGIAHHESA-N -1 3 613.712 1.173 1 0 KDAFHM CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)[O-] ZINC000029399825 562019497 /nfs/dbraw/zinc/01/94/97/562019497.db2.gz XLVQZOYCEFFESK-RGZCGWDISA-N -1 3 613.712 1.173 1 0 KDAFHM CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029400222 562019583 /nfs/dbraw/zinc/01/95/83/562019583.db2.gz VPNWSWQSODGQDU-YLGVKUCZSA-N -1 3 627.739 1.563 1 0 KDAFHM CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029403727 562020288 /nfs/dbraw/zinc/02/02/88/562020288.db2.gz ONULSBMAGJYJNA-YLGVKUCZSA-N -1 3 627.739 1.563 1 0 KDAFHM CC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])[C@@H](C)CC)C(=O)[O-] ZINC000029403735 562020295 /nfs/dbraw/zinc/02/02/95/562020295.db2.gz ONULSBMAGJYJNA-VERJEBBNSA-N -1 3 627.739 1.563 1 0 KDAFHM CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029403743 562020236 /nfs/dbraw/zinc/02/02/36/562020236.db2.gz YKKQKXOFTRUMHD-BQSWGBOTSA-N -1 3 611.762 1.073 1 0 KDAFHM CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC(=O)[O-] ZINC000029404888 562020390 /nfs/dbraw/zinc/02/03/90/562020390.db2.gz STPAXVLLCFADQC-QIBSBUDHSA-N -1 3 627.739 1.565 1 0 KDAFHM CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)[O-])C(C)C ZINC000029405935 562020712 /nfs/dbraw/zinc/02/07/12/562020712.db2.gz HMEXSDPPTLXVOF-GOQCWZIISA-N -1 3 641.766 1.809 1 0 KDAFHM CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000029405947 562020657 /nfs/dbraw/zinc/02/06/57/562020657.db2.gz XUBZJKQOLJQSQT-WAOXOFBASA-N -1 3 679.775 1.119 1 0 KDAFHM CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029406043 562020715 /nfs/dbraw/zinc/02/07/15/562020715.db2.gz XPXZDWWAZUVRHS-HLFCFCHVSA-N -1 3 593.722 1.366 1 0 KDAFHM CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000029406322 562020631 /nfs/dbraw/zinc/02/06/31/562020631.db2.gz MRQDXMMUBYFXSQ-QPGFMSSHSA-N -1 3 639.750 1.659 1 0 KDAFHM CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029407724 562021060 /nfs/dbraw/zinc/02/10/60/562021060.db2.gz QMIBKVBXPRNFIA-GIYJSHOWSA-N -1 3 643.738 1.269 1 0 KDAFHM CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)[O-] ZINC000029407735 562021091 /nfs/dbraw/zinc/02/10/91/562021091.db2.gz OWDOCURJLMAIAG-QPGFMSSHSA-N -1 3 673.833 1.906 1 0 KDAFHM CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)[O-] ZINC000029407868 562021084 /nfs/dbraw/zinc/02/10/84/562021084.db2.gz DWYHGQBSKAPHNX-LBDWYMBGSA-N -1 3 613.712 1.175 1 0 KDAFHM CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029407874 562021052 /nfs/dbraw/zinc/02/10/52/562021052.db2.gz MLJIIULVLQPHGH-PRWKWXBKSA-N -1 3 593.722 1.366 1 0 KDAFHM CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029408490 562021252 /nfs/dbraw/zinc/02/12/52/562021252.db2.gz IMASMZOZYZWXIC-GIYJSHOWSA-N -1 3 643.738 1.269 1 0 KDAFHM CCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)[O-])[C@@H](C)CC ZINC000029469534 562025216 /nfs/dbraw/zinc/02/52/16/562025216.db2.gz KFZNONIHSWTLKK-KTHKBMNISA-N -1 3 603.761 1.684 1 0 KDAFHM CCOC(=O)CNC(=O)[C@@H](CSC(=O)N([O-])c1ccc(Cl)cc1)NC(=O)CC[C@@H](N)C(=O)OCC ZINC000029479973 562027131 /nfs/dbraw/zinc/02/71/31/562027131.db2.gz VHXBSZCNVRHQOU-HZPDHXFCSA-N -1 3 533.003 1.224 1 0 KDAFHM CCOC(=O)CNC(=O)[C@H](CSC(=O)N([O-])c1ccc(Cl)cc1)NC(=O)CC[C@@H](N)C(=O)OCC ZINC000029479976 562027108 /nfs/dbraw/zinc/02/71/08/562027108.db2.gz VHXBSZCNVRHQOU-CVEARBPZSA-N -1 3 533.003 1.224 1 0 KDAFHM CCOC(=O)CNC(=O)[C@@H](CSC(=O)N([O-])c1ccc(Cl)cc1)NC(=O)CC[C@H](N)C(=O)OCC ZINC000029479979 562027100 /nfs/dbraw/zinc/02/71/00/562027100.db2.gz VHXBSZCNVRHQOU-JKSUJKDBSA-N -1 3 533.003 1.224 1 0 KDAFHM CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)N3CCN(C(N)=O)CC3)ccc1OCC)[n-]c2=O ZINC000029486407 562028367 /nfs/dbraw/zinc/02/83/67/562028367.db2.gz NOSZJVZUMLQOJU-UHFFFAOYSA-N -1 3 503.585 1.060 1 0 KDAFHM CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)CNCCc1ccccc1 ZINC000029570540 562035627 /nfs/dbraw/zinc/03/56/27/562035627.db2.gz FKRXECWXOZRRNL-VSPOGIRPSA-N -1 3 552.672 1.626 1 0 KDAFHM CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](CC(=O)[O-])C(=O)CNCCc1ccccc1 ZINC000029570543 562035630 /nfs/dbraw/zinc/03/56/30/562035630.db2.gz FKRXECWXOZRRNL-YBZFOXLFSA-N -1 3 552.672 1.626 1 0 KDAFHM CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)N3CCC(C(N)=O)CC3)ccc1OCC)[n-]c2=O ZINC000034026147 562038105 /nfs/dbraw/zinc/03/81/05/562038105.db2.gz PFCWOOWJWPQFAV-UHFFFAOYSA-N -1 3 502.597 1.561 1 0 KDAFHM O=CN([O-])[C@@H](CCc1ncccn1)CS(=O)(=O)N1CCN(c2ccc(OCC(F)(F)F)cn2)CC1 ZINC000034608627 562039306 /nfs/dbraw/zinc/03/93/06/562039306.db2.gz XEBASGQLOSSZJH-INIZCTEOSA-N -1 3 518.518 1.114 1 0 KDAFHM CNC(=O)c1cc(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[n-]c32)n[nH]1 ZINC000034820933 562043623 /nfs/dbraw/zinc/04/36/23/562043623.db2.gz RQEHECFCYWRCQF-UHFFFAOYSA-N -1 3 503.494 1.619 1 0 KDAFHM CN(C)C(=O)c1cc(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[n-]c32)n[nH]1 ZINC000034820935 562043816 /nfs/dbraw/zinc/04/38/16/562043816.db2.gz OUDOUURDHJHJKX-UHFFFAOYSA-N -1 3 517.521 1.961 1 0 KDAFHM NC(=[NH2+])c1ccc(C2=NO[C@@H](CC(=O)NC[C@H]([N-]S(=O)(=O)c3ccccc3C(F)(F)F)C(=O)[O-])C2)cc1 ZINC000038158581 562070113 /nfs/dbraw/zinc/07/01/13/562070113.db2.gz RMCKIUNDLQGNRA-PBHICJAKSA-N -1 3 541.508 1.420 1 0 KDAFHM O=CN([O-])[C@@H](CCCc1ncccn1)CS(=O)(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000038456111 562072067 /nfs/dbraw/zinc/07/20/67/562072067.db2.gz SEFFUKHXSNXXNA-KRWDZBQOSA-N -1 3 502.519 1.581 1 0 KDAFHM O=CN([O-])[C@@H](CCCc1ncccn1)CS(=O)(=O)N1CCN(c2ccc(Br)cn2)CC1 ZINC000038456860 562072051 /nfs/dbraw/zinc/07/20/51/562072051.db2.gz KOKUKBSLFSEGAT-KRWDZBQOSA-N -1 3 513.418 1.325 1 0 in-vitro KDAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(N3CCCC3)nn(CCC3CC3)c1=O)[N-]2 ZINC000040408769 562075189 /nfs/dbraw/zinc/07/51/89/562075189.db2.gz KMOJGDJFMHWZFM-UHFFFAOYSA-N -1 3 522.609 1.282 1 0 KDAFHM CCN(CC)c1nn(CCC(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)c1O ZINC000040917244 562084126 /nfs/dbraw/zinc/08/41/26/562084126.db2.gz YXHWNTRXNUQAEO-UHFFFAOYSA-N -1 3 526.641 1.774 1 0 KDAFHM CC(C)CCn1nc(N2CCCC2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)c1=O ZINC000040917273 562084154 /nfs/dbraw/zinc/08/41/54/562084154.db2.gz QUWPELVBLLLYGL-UHFFFAOYSA-N -1 3 524.625 1.528 1 0 in-vitro KDAFHM CCCN(C)c1nn(CCC(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)c1O ZINC000040917809 562084147 /nfs/dbraw/zinc/08/41/47/562084147.db2.gz ZRCJUEIDUCSFEC-UHFFFAOYSA-N -1 3 526.641 1.774 1 0 KDAFHM CC(C)CCn1nc(N(C)C(C)C)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)c1=O ZINC000040918048 562084252 /nfs/dbraw/zinc/08/42/52/562084252.db2.gz HQJVPSGXTRMVJB-UHFFFAOYSA-N -1 3 526.641 1.772 1 0 KDAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3CCC[C@@H]3N(Cc3ccccn3)C1=O)[N-]2 ZINC000040918886 562084393 /nfs/dbraw/zinc/08/43/93/562084393.db2.gz OKOLONVZWFKRPH-WBVHZDCISA-N -1 3 517.589 1.989 1 0 KDAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@H]3CCC[C@@H]3N(Cc3ccccn3)C1=O)[N-]2 ZINC000040918887 562084474 /nfs/dbraw/zinc/08/44/74/562084474.db2.gz OKOLONVZWFKRPH-RDJZCZTQSA-N -1 3 517.589 1.989 1 0 KDAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3CCC[C@H]3N(Cc3ccccn3)C1=O)[N-]2 ZINC000040918888 562084466 /nfs/dbraw/zinc/08/44/66/562084466.db2.gz OKOLONVZWFKRPH-NVXWUHKLSA-N -1 3 517.589 1.989 1 0 KDAFHM CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc([N-]S(C)(=O)=O)cc1OC ZINC000040935352 562084969 /nfs/dbraw/zinc/08/49/69/562084969.db2.gz DOPWKZJMYVHQGX-HFSMHLIXSA-N -1 3 509.625 1.998 1 0 KDAFHM CCOC(=O)c1sc([N-]c2nc(N3CCN(C)CC3)cc(N3CCN(CCN(C)C)CC3)n2)nc1C ZINC000040953450 562086319 /nfs/dbraw/zinc/08/63/19/562086319.db2.gz INTLSFATTZEYKD-UHFFFAOYSA-N -1 3 517.704 1.597 1 0 KDAFHM CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cc(NCCN(C)C)cc(-c3ccccc3)n2)CC1 ZINC000043074543 562645669 /nfs/dbraw/zinc/64/56/69/562645669.db2.gz JTFDKUJCXKJJCD-QFIPXVFZSA-N -1 3 554.648 1.986 1 0 KDAFHM O=C([N-]OC[C@H](O)CO)c1c2n(c(=O)c(F)c1Nc1ccc(I)cc1F)CCC2 ZINC000043205682 562646989 /nfs/dbraw/zinc/64/69/89/562646989.db2.gz RTFKPEGPVPIODZ-SNVBAGLBSA-N -1 3 521.258 1.436 1 0 KDAFHM NC(=[NH2+])c1ccc(C2=NO[C@H](CC(=O)NC[C@H]([N-]S(=O)(=O)c3ccccc3C(F)(F)F)C(=O)[O-])C2)cc1 ZINC000043409156 562648253 /nfs/dbraw/zinc/64/82/53/562648253.db2.gz RMCKIUNDLQGNRA-YOEHRIQHSA-N -1 3 541.508 1.420 1 0 KDAFHM CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c([O-])c(C(=O)NCCN(C)C)c(=O)oc3c2C)OC1(C)C ZINC000043781366 562650874 /nfs/dbraw/zinc/65/08/74/562650874.db2.gz HQIPANSCDGGIIT-ZYPUAGOQSA-N -1 3 587.626 1.850 1 0 KDAFHM CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)NCCCCCC(=O)N[C@@H](CC)C(=O)[O-] ZINC000044118647 562652414 /nfs/dbraw/zinc/65/24/14/562652414.db2.gz KIIDOUHWVRZYSD-ZURQEGGNSA-N -1 3 593.722 1.512 1 0 KDAFHM CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000044323247 562654262 /nfs/dbraw/zinc/65/42/62/562654262.db2.gz MLJIIULVLQPHGH-HLFCFCHVSA-N -1 3 593.722 1.366 1 0 KDAFHM COc1cc([O-])c2c(c1)[C@@](O)([C@H]1OC[C@H](OC(C)=O)[C@H](OC(=O)C=C(C)C)[C@H]1O)c1cc(C)cc(O)c1C2=O ZINC000044358881 562655407 /nfs/dbraw/zinc/65/54/07/562655407.db2.gz OLGFJNYTTKMULR-GWEDQHIASA-N -1 3 542.537 1.765 1 0 KDAFHM O=C1[N-]C(=O)c2c1c1c(cc2-c2ccccc2Cl)n(CCO)c2c1=CC(O)(O)[C@H](OCCCn1cccc1)C=2 ZINC000044406468 562656839 /nfs/dbraw/zinc/65/68/39/562656839.db2.gz KZUUCZQIQMISKO-HSZRJFAPSA-N -1 3 547.995 1.370 1 0 KDAFHM O=C1[N-]C(=O)c2c1c1c(cc2-c2ccccc2Cl)n(CCO)c2c1=CC(O)(O)[C@@H](OCCCn1cccc1)C=2 ZINC000044406471 562656854 /nfs/dbraw/zinc/65/68/54/562656854.db2.gz KZUUCZQIQMISKO-QHCPKHFHSA-N -1 3 547.995 1.370 1 0 KDAFHM CC(C)CCn1nc(N2CCCCC2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)c1=O ZINC000044431142 562657753 /nfs/dbraw/zinc/65/77/53/562657753.db2.gz JNXKOQZOOSLQJC-UHFFFAOYSA-N -1 3 538.652 1.918 1 0 KDAFHM CC(C)(C)CCn1nc(N2CCCC2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)c1=O ZINC000044431262 562657794 /nfs/dbraw/zinc/65/77/94/562657794.db2.gz DHEWIAANKVYIMN-UHFFFAOYSA-N -1 3 538.652 1.918 1 0 KDAFHM Cc1cc(O)c2c(c1)[C@](O)(C[C@H]1OC[C@@H](OC(=O)c3ccccc3)[C@@H](O)[C@@H]1O)c1cccc([O-])c1C2=O ZINC000044431268 562657804 /nfs/dbraw/zinc/65/78/04/562657804.db2.gz DHPCXWBWRWPXDU-JJUHLTJSSA-N -1 3 506.507 1.923 1 0 KDAFHM Cc1cc(O)c2c(c1)[C@@](O)(C[C@H]1OC[C@@H](OC(=O)c3ccccc3)[C@@H](O)[C@@H]1O)c1cccc([O-])c1C2=O ZINC000044431270 562657801 /nfs/dbraw/zinc/65/78/01/562657801.db2.gz DHPCXWBWRWPXDU-VRAYHDTKSA-N -1 3 506.507 1.923 1 0 KDAFHM CC(C)CCn1nc(N2CCC[C@H]2C)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)c1=O ZINC000044431283 562657812 /nfs/dbraw/zinc/65/78/12/562657812.db2.gz MPCXSAJVQRBYAR-CQSZACIVSA-N -1 3 538.652 1.916 1 0 KDAFHM CC(C)CCn1nc(N2CCC[C@@H]2C)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)c1=O ZINC000044431285 562657806 /nfs/dbraw/zinc/65/78/06/562657806.db2.gz MPCXSAJVQRBYAR-AWEZNQCLSA-N -1 3 538.652 1.916 1 0 KDAFHM NC(=O)CN1CCC([N-]S(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1 ZINC000045388523 562662476 /nfs/dbraw/zinc/66/24/76/562662476.db2.gz SJYCJTGBSSKKBW-UHFFFAOYSA-N -1 3 505.540 1.766 1 0 KDAFHM COC(=O)[N-]C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)C=Cc1ccccc1 ZINC000049033713 562663475 /nfs/dbraw/zinc/66/34/75/562663475.db2.gz CILYGHOKSMHDPF-TYOAQRMGSA-N -1 3 506.559 1.417 1 0 KDAFHM COC([O-])=NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)C=Cc1ccccc1 ZINC000049033713 562663474 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572.438 1.422 1 0 KDAFHM Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N([O-])C=O)CCN(C(=O)N3CCC3)CC2)CC1 ZINC000071294247 562716817 /nfs/dbraw/zinc/71/68/17/562716817.db2.gz DDRRRYMVRWYNKI-UHFFFAOYSA-N -1 3 511.645 1.774 1 0 KDAFHM N[C@H]1CCCCCCC[C@@H](C(=O)NCc2ccccc2CC(=O)[O-])NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O ZINC000071294449 562716901 /nfs/dbraw/zinc/71/69/01/562716901.db2.gz UPQSBIJHSFWBPL-SDHOMARFSA-N -1 3 538.645 1.919 1 0 KDAFHM Cc1cc(S(C)(=O)=O)ccc1CCC1CCN(S(=O)(=O)CC2(N([O-])C=O)CCOCC2)CC1 ZINC000071294942 562717058 /nfs/dbraw/zinc/71/70/58/562717058.db2.gz VYEJHVQIVKCLHC-UHFFFAOYSA-N -1 3 502.655 1.770 1 0 KDAFHM COc1cc([O-])c2c(c1Br)C(=O)OCC(=O)NCC(=S)N[C@H](c1nc(CN)no1)CSC2 ZINC000071295174 562717161 /nfs/dbraw/zinc/71/71/61/562717161.db2.gz VLBRTBHBTJTUOC-VIFPVBQESA-N -1 3 546.425 1.183 1 0 KDAFHM N[C@H]1CCCCCC[C@@H](C(=O)NCc2ccccc2CC(=O)[O-])NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O ZINC000071295215 562717153 /nfs/dbraw/zinc/71/71/53/562717153.db2.gz QYFCXOPXINLRHA-HJOGWXRNSA-N -1 3 524.618 1.529 1 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/nfs/dbraw/zinc/72/27/21/562722721.db2.gz DTMYNACTWAXUFY-BUISIRTESA-N -1 3 732.879 1.792 1 0 KDAFHM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1cc(O)ccc1[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@H](C)c1ccccc1 ZINC000072114769 562722787 /nfs/dbraw/zinc/72/27/87/562722787.db2.gz DTMYNACTWAXUFY-PSDJLRAMSA-N -1 3 732.879 1.792 1 0 KDAFHM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1cc(O)ccc1[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)NC(C)(C)c1ccccc1 ZINC000072116589 562723169 /nfs/dbraw/zinc/72/31/69/562723169.db2.gz KBMWHTLSVZWOAL-MRSWLAJFSA-N -1 3 746.906 1.967 1 0 KDAFHM N[C@@H](CC(=O)[O-])C(=O)N1C[C@@H](C(=O)NCCc2c[nH]c3ccccc23)[C@H](C(=O)NCCc2c[nH]c3ccccc23)C1 ZINC000072118172 562723456 /nfs/dbraw/zinc/72/34/56/562723456.db2.gz QSMMRWHWTDHPSN-SMIHKQSGSA-N -1 3 558.639 1.543 1 0 KDAFHM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(c4nc(NCCCN5CCOCC5)nc(NCCCN5CCOCC5)n4)CC3)c(F)c21 ZINC000072132818 562726875 /nfs/dbraw/zinc/72/68/75/562726875.db2.gz NQAZFFPUORKHTN-UHFFFAOYSA-N -1 3 700.792 1.778 1 0 KDAFHM COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(I)c(=O)[n-]c2=O)C(F)(F)[C@@H]1O)Oc1ccccc1 ZINC000072179705 562732386 /nfs/dbraw/zinc/73/23/86/562732386.db2.gz CYANMFQQOGTUKN-VWMAFHGDSA-N -1 3 631.263 1.390 1 0 KDAFHM COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cc(I)c(=O)[n-]c2=O)C(F)(F)[C@@H]1O)Oc1ccccc1 ZINC000072179706 562732390 /nfs/dbraw/zinc/73/23/90/562732390.db2.gz CYANMFQQOGTUKN-QXHNAFGHSA-N -1 3 631.263 1.390 1 0 KDAFHM Cc1ccc2nonc2c1S(=O)(=O)[N-]CCC(=O)N1CCN(c2ccc(Br)cn2)CC1 ZINC000073166803 562734546 /nfs/dbraw/zinc/73/45/46/562734546.db2.gz MFIUNGSRXHLPHL-UHFFFAOYSA-N -1 3 509.386 1.706 1 0 KDAFHM CCCn1nc2c(nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3OCCOC)[n-]c2=O)c1CC ZINC000073197192 562735286 /nfs/dbraw/zinc/73/52/86/562735286.db2.gz FWJACKDTNAEBQS-UHFFFAOYSA-N -1 3 533.655 1.918 1 0 KDAFHM CCCn1nc2c(nc(-c3cc(S(=O)(=O)N4CCN(C)CC4)cnc3OCCOC)[n-]c2=O)c1CC ZINC000073198773 562735860 /nfs/dbraw/zinc/73/58/60/562735860.db2.gz UKRJHUGUGVOKRF-UHFFFAOYSA-N -1 3 519.628 1.528 1 0 KDAFHM CC(=O)Nc1nc(C)c(S(=O)(=O)[N-]CCC(=O)N2CCN(c3ccc(Br)cn3)CC2)s1 ZINC000073220481 562736231 /nfs/dbraw/zinc/73/62/31/562736231.db2.gz MDGKDGQHIUUBEB-UHFFFAOYSA-N -1 3 531.458 1.585 1 0 KDAFHM COc1ccc(CC(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c2cc(O)ccc2[O-])C(C)C)cc1 ZINC000073223509 562736536 /nfs/dbraw/zinc/73/65/36/562736536.db2.gz QQBYDXJTZSLADT-KLJDGLGGSA-N -1 3 613.756 1.973 1 0 KDAFHM O=C(CC[N-]S(=O)(=O)c1ccc(F)c2nonc21)N1CCN(c2ccc(Br)cn2)CC1 ZINC000073240469 562736907 /nfs/dbraw/zinc/73/69/07/562736907.db2.gz ZLWGFCLTBXCLKR-UHFFFAOYSA-N -1 3 513.349 1.537 1 0 KDAFHM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1cc(O)ccc1[O-])C(C)C)C(=O)NC(C)(C)Cc1ccccc1 ZINC000073240771 562736945 /nfs/dbraw/zinc/73/69/45/562736945.db2.gz GLSQAISLEXGMLQ-GNKBHMEESA-N -1 3 583.730 1.964 1 0 KDAFHM COc1ccc(C(=O)Nc2cccc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1 ZINC000082137939 562739035 /nfs/dbraw/zinc/73/90/35/562739035.db2.gz IOUMBCGOXOKZAE-CLIYFGAVSA-N -1 3 650.685 1.613 1 0 KDAFHM COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)[C@H](C)NC(=O)Cn1cc(F)c(=O)[n-]c1=O ZINC000082140187 562739346 /nfs/dbraw/zinc/73/93/46/562739346.db2.gz CXBXYCQVVDRDNJ-QSTVQZCDSA-N -1 3 625.562 1.009 1 0 KDAFHM COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)[C@H](CCSC)NC(=O)Cn1cc(F)c(=O)[n-]c1=O ZINC000082140283 562739378 /nfs/dbraw/zinc/73/93/78/562739378.db2.gz XKIGZPGDNSIRSJ-SXNBUFJJSA-N -1 3 685.683 1.742 1 0 KDAFHM COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)[C@@H](CCSC)NC(=O)Cn1cc(F)c(=O)[n-]c1=O ZINC000082140286 562739400 /nfs/dbraw/zinc/73/94/00/562739400.db2.gz XKIGZPGDNSIRSJ-XFFJOWCWSA-N -1 3 685.683 1.742 1 0 KDAFHM CCCCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(CCN(C)C)nc2c(=O)[n-]1 ZINC000082149200 562739645 /nfs/dbraw/zinc/73/96/45/562739645.db2.gz KYLOFMQLLNEPBT-UHFFFAOYSA-N -1 3 560.725 1.811 1 0 KDAFHM COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)Cn1cc(F)c(=O)[n-]c1=O ZINC000082152559 562740048 /nfs/dbraw/zinc/74/00/48/562740048.db2.gz MIISEHCRIQHSQJ-SBQFXOPASA-N -1 3 554.483 1.504 1 0 KDAFHM COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)[C@@H](NC(=O)Cn1cc(F)c(=O)[n-]c1=O)C(C)C ZINC000082155591 562740586 /nfs/dbraw/zinc/74/05/86/562740586.db2.gz MNSVCUXGZJCPES-CBZOUXFGSA-N -1 3 653.616 1.645 1 0 KDAFHM COc1cccc(CC(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c2cc(O)ccc2[O-])C(C)C)c1 ZINC000082158152 562741062 /nfs/dbraw/zinc/74/10/62/562741062.db2.gz IBWCUFNCKBVVNU-KLJDGLGGSA-N -1 3 613.756 1.973 1 0 KDAFHM O=C([N-]OC[C@@H](O)CO)c1c2n(c(=O)c(F)c1Nc1ccc(I)cc1F)CCC2 ZINC000084616146 562744578 /nfs/dbraw/zinc/74/45/78/562744578.db2.gz RTFKPEGPVPIODZ-JTQLQIEISA-N -1 3 521.258 1.436 1 0 KDAFHM COc1ccc(/C=C/c2cc([O-])cc(OCc3cn(C(COC(CO)CO)COC(CO)CO)nn3)c2)cc1 ZINC000084687147 562748860 /nfs/dbraw/zinc/74/88/60/562748860.db2.gz YLWLHYJTBRPZSG-NSCUHMNNSA-N -1 3 545.589 1.022 1 0 KDAFHM CNCc1cc(OC)c(OC)c2c1[C@H]1[C@@H](O2)c2c(-c3cccc(O)c3)cc3c(c2O[C@@H]1O)N[C@@H]1C=C[C@]2(C(=O)[O-])O[C@@]1(O3)[C@H](O)[C@@H](O)[C@@H]2O ZINC000085488329 565123973 /nfs/dbraw/zinc/12/39/73/565123973.db2.gz KYYHZBPWFFUJOU-MCXXWPIRSA-N -1 3 678.647 1.099 1 0 biogenic,in-vitro KDAFHM COc1c2c(ccc1OCNCCC(C)C)[C@@H]1COc3cc(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)ccc3[C@@H]1O2 ZINC000085488714 560075722 /nfs/dbraw/zinc/07/57/22/560075722.db2.gz ODRCWJLCUCXXML-MYXLUGLHSA-N -1 3 561.584 1.548 1 0 biogenic,in-vitro KDAFHM CCNc1cc(O[C@@H]2O[C@@]3(CCc4c(OC)c([O-])c(OCCc5ccccc5)c(O)c4C(=O)OC3)[C@@H](O)[C@H](O)[C@H]2O)c(OCNC(=[NH2+])NC)cc1C(=O)[O-] ZINC000085489492 291699164 /nfs/dbraw/zinc/69/91/64/291699164.db2.gz AMLCWXQWRXLCPX-FYXMDKFFSA-N -1 3 756.762 1.298 1 0 biogenic,in-vitro KDAFHM CCc1cccc(CCOc2c([O-])c(OC)cc(C(=O)OC[C@H]3O[C@@H](Oc4ccc(C(=O)[O-])cc4OCNC(=[NH2+])NC)[C@H](O)[C@@H](O)[C@@H]3O)c2O)c1 ZINC000085489586 291703356 /nfs/dbraw/zinc/70/33/56/291703356.db2.gz HTPXNBPNCBBGCU-IBSCYSODSA-N -1 3 715.709 1.112 1 0 biogenic,in-vitro KDAFHM CNC(=[NH2+])NCOc1cc(C(=O)[O-])ccc1O[C@@H]1O[C@@]2(CCc3c(cc(OCCc4ccccc4)c([O-])c3OC)C(=O)OC2)[C@@H](O)[C@H](O)[C@H]1O ZINC000085489605 291704615 /nfs/dbraw/zinc/70/46/15/291704615.db2.gz GFBDVMLHKPGRRG-MLZFTXJYSA-N -1 3 697.694 1.160 1 0 biogenic,in-vitro KDAFHM CCc1cccc(CCOc2cc(C(=O)OC[C@H]3O[C@@H](Oc4ccc(C(=O)[O-])cc4OCNC(=[NH2+])NC)[C@H](O)[C@@H](O)[C@@H]3O)cc(OC)c2[O-])c1 ZINC000085489607 291703368 /nfs/dbraw/zinc/70/33/68/291703368.db2.gz IIMAMZRGXOJVJJ-FQUVSSRKSA-N -1 3 699.710 1.406 1 0 biogenic,in-vitro KDAFHM CNC(=[NH2+])NCOc1cc(C(=O)[O-])c(N[C@H](C)CCC(C)C)cc1O[C@@H]1O[C@H](COC(=O)c2cc(OC)c([O-])c(OC)c2)[C@@H](O)[C@H](O)[C@H]1O ZINC000085489710 565125108 /nfs/dbraw/zinc/12/51/08/565125108.db2.gz SYAPZEBQCYYIIT-XZLVVIHNSA-N -1 3 694.735 1.468 1 0 biogenic,in-vitro KDAFHM COc1cc(C(=O)[O-])ccc1O[C@@H]1O[C@H](COC(=O)c2cc(OC)c(O)c(OCNCCC(C)C)c2)[C@@H](O)[C@H](O)[C@H]1O ZINC000085489852 291714069 /nfs/dbraw/zinc/71/40/69/291714069.db2.gz JWOUZTAQVXQWCP-UHPMKFJGSA-N -1 3 595.598 1.123 1 0 biogenic,in-vitro KDAFHM C[C@@H](C/C=C/c1ccccc1)CCN[C@H](O)[C@@]1(O)[C@@H](O)[C@H](O)[C@@H](C(=O)[O-])O[C@H]1Oc1ccc2c(c1)oc(C(N)=O)c(-c1ccc(O)cc1)c2=O ZINC000085491223 291722304 /nfs/dbraw/zinc/72/23/04/291722304.db2.gz CVNVBEDUCWKTGJ-KOMQWMLZSA-N -1 3 690.702 1.943 1 0 biogenic,in-vitro KDAFHM C[NH2+]CCOc1ccc(-c2cc([O-])c3c(=O)c(OC4(O)CCCCC4)c(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]4O)cc-3o2)cc1 ZINC000085506496 565130835 /nfs/dbraw/zinc/13/08/35/565130835.db2.gz KNBOMKLXXSYWBZ-YWDHUMEGSA-N -1 3 617.604 1.066 1 0 biogenic,in-vitro KDAFHM CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(=O)[O-])[C@H](C)CC ZINC000085589330 571784720 /nfs/dbraw/zinc/78/47/20/571784720.db2.gz SKGLAZSLOGYCCA-PEFXOJROSA-N -1 3 504.628 1.399 1 0 endogenous,in-man KDAFHM CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)[O-])[C@H](C)CC ZINC000085589334 574416690 /nfs/dbraw/zinc/41/66/90/574416690.db2.gz NSLIVCMCAULZET-WFJLUAAKSA-N -1 3 617.788 1.930 1 0 endogenous,in-man KDAFHM COc1cc2cc(C)c(C(=O)CCC(=O)c3cc[nH]c3)c([O-])c2c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000085592494 291715618 /nfs/dbraw/zinc/71/56/18/291715618.db2.gz QNXIFUCWDXHNKT-DIRPNFRISA-N -1 3 514.507 1.001 1 0 biogenic,in-vitro KDAFHM CC[C@H]1NC(=O)[C@@H]2Cc3ccc([O-])c(c3)Oc3ccc(cc3)C[C@@H](C(=O)N2C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H](C)NC1=O ZINC000085648318 517835040 /nfs/dbraw/zinc/83/50/40/517835040.db2.gz LAURNMAITKOPRR-BBFXSTSRSA-N -1 3 770.884 1.933 1 0 biogenic,in-vitro KDAFHM COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(c([O-])c4)Oc4cc(ccc4OC)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000095535668 562753746 /nfs/dbraw/zinc/75/37/46/562753746.db2.gz ACJSHPYSQXBJLC-BRVKVQDUSA-N -1 3 786.883 1.552 1 0 KDAFHM CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])C1=O ZINC000095538256 562754586 /nfs/dbraw/zinc/75/45/86/562754586.db2.gz IRVWFEPKJPEGIM-KBCQHTJQSA-N -1 3 756.901 1.816 1 0 KDAFHM CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N1Cc2[nH]cnc2C[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000095538389 562754752 /nfs/dbraw/zinc/75/47/52/562754752.db2.gz PDPLYQGIOLHNRW-LEEJNGLHSA-N -1 3 786.931 1.413 1 0 KDAFHM CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N1Cc2nc[nH]c2C[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000095538389 562754751 /nfs/dbraw/zinc/75/47/51/562754751.db2.gz PDPLYQGIOLHNRW-LEEJNGLHSA-N -1 3 786.931 1.413 1 0 KDAFHM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1cc(O)ccc1[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C2N=NC(=S)O2)c1 ZINC000095538476 562754805 /nfs/dbraw/zinc/75/48/05/562754805.db2.gz DSGJCZLFIYZHCK-JONZOVCNSA-N -1 3 804.927 1.892 1 0 KDAFHM CC[C@H](C)[C@H](CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C ZINC000095541693 562756272 /nfs/dbraw/zinc/75/62/72/562756272.db2.gz VKZZHWOYPFIRCS-NBLDUJLVSA-N -1 3 788.947 1.578 1 0 KDAFHM CC[C@H](C)[C@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C ZINC000095541693 562756271 /nfs/dbraw/zinc/75/62/71/562756271.db2.gz VKZZHWOYPFIRCS-NBLDUJLVSA-N -1 3 788.947 1.578 1 0 KDAFHM CC[C@H](C)[C@H](NC(=O)C[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000095542250 562756624 /nfs/dbraw/zinc/75/66/24/562756624.db2.gz DHRSIRLKLYCBKS-AHNKTNHSSA-N -1 3 788.947 1.578 1 0 KDAFHM CCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])[C@@H](C)CC ZINC000095543276 562757178 /nfs/dbraw/zinc/75/71/78/562757178.db2.gz MXJAVUJFDFNLLJ-PTQLHCGHSA-N -1 3 788.947 1.722 1 0 KDAFHM CCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])[C@@H](C)CC ZINC000095543276 562757177 /nfs/dbraw/zinc/75/71/77/562757177.db2.gz MXJAVUJFDFNLLJ-PTQLHCGHSA-N -1 3 788.947 1.722 1 0 KDAFHM COc1ccc(C[C@@H]2C(=O)N[C@H](C)C(=O)N(C)[C@@H]3Cc4ccc(cc4)Oc4cc(ccc4[O-])C[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000095546071 562758308 /nfs/dbraw/zinc/75/83/08/562758308.db2.gz VXVGFMUNENQGFW-XSBGKSDLSA-N -1 3 756.857 1.543 1 0 KDAFHM COc1ccc(C[C@@H]2C(=O)N[C@H](C)C(=O)N(C)[C@@H]3C(=O)N(C)[C@@H](Cc4ccc([O-])c(c4)Oc4ccc(cc4)[C@H]3O)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N2C)cc1 ZINC000095546217 562758396 /nfs/dbraw/zinc/75/83/96/562758396.db2.gz TWOWSRSKGJSZHZ-LWVOUPCSSA-N -1 3 772.856 1.034 1 0 KDAFHM CC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2nnn[n-]2)c1 ZINC000095548650 562759353 /nfs/dbraw/zinc/75/93/53/562759353.db2.gz JMMBTKXOEDSJLM-ZMXRKGGISA-N -1 3 812.929 1.658 1 0 KDAFHM CC(C)[C@H](NC(=O)[C@H](NCc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C[C@H]1NC(=O)[N-]C1=O)C(C)(C)C)C(=O)NCc1ccccc1 ZINC000095558054 562762319 /nfs/dbraw/zinc/76/23/19/562762319.db2.gz GDTZYVOLMLPULF-IOSIPAJPSA-N -1 3 755.917 1.819 1 0 KDAFHM CC(C)[C@H](NC(=O)[C@H](NCc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C[C@@H]1NC(=O)[N-]C1=O)C(C)(C)C)C(=O)NCc1ccccc1 ZINC000095558055 562762342 /nfs/dbraw/zinc/76/23/42/562762342.db2.gz GDTZYVOLMLPULF-UTPQNRESSA-N -1 3 755.917 1.819 1 0 KDAFHM Cc1cccc2c1O[P@](=O)(O[C@H]1C[C@H](n3cc(I)c(=O)[n-]c3=O)O[C@@H]1CO)OC2 ZINC000095558290 562762395 /nfs/dbraw/zinc/76/23/95/562762395.db2.gz QDJHBNNBIMGPTN-NTOHGGQQSA-N -1 3 536.215 1.832 1 0 KDAFHM Cc1cccc2c1O[P@@](=O)(O[C@H]1C[C@H](n3cc(I)c(=O)[n-]c3=O)O[C@@H]1CO)OC2 ZINC000095558291 562762382 /nfs/dbraw/zinc/76/23/82/562762382.db2.gz QDJHBNNBIMGPTN-RJZJTGBASA-N -1 3 536.215 1.832 1 0 KDAFHM O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CO[P@@]3(=O)OCc4ccccc4O3)O2)cc1I ZINC000095558331 562762452 /nfs/dbraw/zinc/76/24/52/562762452.db2.gz JACXXNKFZHKOCV-GHTGELJISA-N -1 3 522.188 1.524 1 0 KDAFHM O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CO[P@]3(=O)OCc4ccccc4O3)O2)cc1I ZINC000095558332 562762419 /nfs/dbraw/zinc/76/24/19/562762419.db2.gz JACXXNKFZHKOCV-IVXCFOLUSA-N -1 3 522.188 1.524 1 0 KDAFHM Cc1cccc2c1O[P@](=O)(OC[C@H]1O[C@@H](n3cc(I)c(=O)[n-]c3=O)C[C@@H]1O)OC2 ZINC000095558694 562762512 /nfs/dbraw/zinc/76/25/12/562762512.db2.gz KUZUMGUBLCNMDV-NTOHGGQQSA-N -1 3 536.215 1.832 1 0 KDAFHM Cc1cccc2c1O[P@@](=O)(OC[C@H]1O[C@@H](n3cc(I)c(=O)[n-]c3=O)C[C@@H]1O)OC2 ZINC000095558695 562762495 /nfs/dbraw/zinc/76/24/95/562762495.db2.gz KUZUMGUBLCNMDV-RJZJTGBASA-N -1 3 536.215 1.832 1 0 KDAFHM O=c1[n-]c(=O)n([C@H]2C[C@H](O[P@@]3(=O)OCc4ccccc4O3)[C@@H](CO)O2)cc1I ZINC000095562816 562763807 /nfs/dbraw/zinc/76/38/07/562763807.db2.gz CCEGZNVLECSRNC-MBXFPINISA-N -1 3 522.188 1.524 1 0 KDAFHM O=c1[n-]c(=O)n([C@H]2C[C@H](O[P@]3(=O)OCc4ccccc4O3)[C@@H](CO)O2)cc1I ZINC000095562817 562763805 /nfs/dbraw/zinc/76/38/05/562763805.db2.gz CCEGZNVLECSRNC-WITSAJCMSA-N -1 3 522.188 1.524 1 0 KDAFHM CC[C@H]1OC(=O)C(C)=C([O-])[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2OC(=O)O[C@@]21C ZINC000095564358 562764252 /nfs/dbraw/zinc/76/42/52/562764252.db2.gz ZRNGEZBIUYKYOG-DAXAJXKBSA-N -1 3 629.744 1.876 1 0 KDAFHM CC(C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1ccccc1 ZINC000095575287 562770299 /nfs/dbraw/zinc/77/02/99/562770299.db2.gz LIKFEAQTFGMWCB-LWKPCFGXSA-N -1 3 515.431 1.458 1 0 KDAFHM CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1ccccc1 ZINC000095575288 562770289 /nfs/dbraw/zinc/77/02/89/562770289.db2.gz LIKFEAQTFGMWCB-OTDDTASUSA-N -1 3 515.431 1.458 1 0 KDAFHM CCOC(=O)[C@@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1ccccc1)C(C)C ZINC000095578601 562771325 /nfs/dbraw/zinc/77/13/25/562771325.db2.gz QXJWNDQTQWYEMS-LHHBZNIKSA-N -1 3 529.458 1.705 1 0 KDAFHM CCOC(=O)[C@@H](N[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1ccccc1)C(C)C ZINC000095578602 562771286 /nfs/dbraw/zinc/77/12/86/562771286.db2.gz QXJWNDQTQWYEMS-VYBHGTGOSA-N -1 3 529.458 1.705 1 0 KDAFHM CCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1ccccc1 ZINC000095579121 562771445 /nfs/dbraw/zinc/77/14/45/562771445.db2.gz KUOJLBIRZUVJDZ-RBCVHUJXSA-N -1 3 501.404 1.069 1 0 KDAFHM CCOC(=O)C(C)(C)N[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1ccccc1 ZINC000095580180 562771810 /nfs/dbraw/zinc/77/18/10/562771810.db2.gz WRFGLUBSIIZGQU-PADLZVEQSA-N -1 3 515.431 1.459 1 0 KDAFHM CC[C@H](C)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](N)C(C)C)C(C)C)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000095588657 562774711 /nfs/dbraw/zinc/77/47/11/562774711.db2.gz WNLJDDUDQICBAH-NQPQJUOKSA-N -1 3 704.910 1.831 1 0 KDAFHM CC(C)C[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](N)C(C)C)C(C)C)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-])C(C)C ZINC000095588878 562774799 /nfs/dbraw/zinc/77/47/99/562774799.db2.gz BMEQUJFAYBYIFH-IFZRAKSQSA-N -1 3 690.883 1.441 1 0 KDAFHM CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](N)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)C(=O)N[C@@H](COCc1ccccc1)C(=O)[O-] ZINC000095593252 562776134 /nfs/dbraw/zinc/77/61/34/562776134.db2.gz SPBVSGWHYOLQNW-UIOKGQRHSA-N -1 3 698.814 1.987 1 0 KDAFHM CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](N)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)C(=O)N[C@@H](COCc1ccccc1)C(=O)[O-] ZINC000095593253 562776125 /nfs/dbraw/zinc/77/61/25/562776125.db2.gz SPBVSGWHYOLQNW-LFSQHCFKSA-N -1 3 698.814 1.987 1 0 KDAFHM CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](N)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)C(=O)N[C@@H](C)C(=O)[O-] ZINC000095596370 562776977 /nfs/dbraw/zinc/77/69/77/562776977.db2.gz XCOFHBLIDSJNDN-DXIAENBRSA-N -1 3 654.761 1.623 1 0 KDAFHM CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](N)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)C(=O)N[C@@H](C)C(=O)[O-] ZINC000095596371 562776954 /nfs/dbraw/zinc/77/69/54/562776954.db2.gz XCOFHBLIDSJNDN-MBDKOVTFSA-N -1 3 654.761 1.623 1 0 KDAFHM CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)Cn1[n-]c(=O)c2ccccc2c1=O)[C@@H](C)OCc1ccccc1)C(C)C ZINC000095606993 562782576 /nfs/dbraw/zinc/78/25/76/562782576.db2.gz WVCBNUTYVOLXDN-RVLYMCFOSA-N -1 3 775.904 1.464 1 0 KDAFHM CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)Cn1[n-]c(=O)c2ccccc2c1=O)[C@H](C)OCc1ccccc1)C(C)C ZINC000095606994 562782549 /nfs/dbraw/zinc/78/25/49/562782549.db2.gz WVCBNUTYVOLXDN-YAWWYNMGSA-N -1 3 775.904 1.464 1 0 KDAFHM CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000095607660 562782994 /nfs/dbraw/zinc/78/29/94/562782994.db2.gz SQWZNTJOPGXAGA-RQCPJVKZSA-N -1 3 788.947 1.578 1 0 KDAFHM CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000095607660 562782993 /nfs/dbraw/zinc/78/29/93/562782993.db2.gz SQWZNTJOPGXAGA-RQCPJVKZSA-N -1 3 788.947 1.578 1 0 KDAFHM CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000095607835 562783150 /nfs/dbraw/zinc/78/31/50/562783150.db2.gz HYBPQVRYAVCDCZ-BJDCTHFYSA-N -1 3 788.947 1.578 1 0 KDAFHM CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000095607835 562783149 /nfs/dbraw/zinc/78/31/49/562783149.db2.gz HYBPQVRYAVCDCZ-BJDCTHFYSA-N -1 3 788.947 1.578 1 0 KDAFHM CCN1[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCC[N-]S(=O)(=O)c2ccc(-c3ccccn3)s2)Cc2cc3c(cc2S1(=O)=O)OCCO3 ZINC000095608087 562783369 /nfs/dbraw/zinc/78/33/69/562783369.db2.gz PMYZWRMMIATWCB-UIOOFZCWSA-N -1 3 753.881 1.908 1 0 KDAFHM CCN1[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCC[N-]S(=O)(=O)c2ccc(-c3ccccn3)s2)Cc2cc3c(cc2S1(=O)=O)OCCO3 ZINC000095608088 562783355 /nfs/dbraw/zinc/78/33/55/562783355.db2.gz PMYZWRMMIATWCB-IZZNHLLZSA-N -1 3 753.881 1.908 1 0 KDAFHM COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4[O-])C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000095610652 562784555 /nfs/dbraw/zinc/78/45/55/562784555.db2.gz 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