smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(n1c(=O)n(-c2ccc([N+](=O)[O-])cc2)c(=O)n1C(=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl ZINC000001648830 561678395 /nfs/dbraw/zinc/67/83/95/561678395.db2.gz CCBUCVOUUKQLEZ-UHFFFAOYSA-N 0 0 512.904 2.730 1 5 KFBFRN COc1c(O)c2c(=O)cc3c4c5c(cc(=O)c6c(O)c(OC)c(C[C@H](C)O)c(c(c1C[C@H](C)O)c24)c65)OCO3 ZINC000001761217 561679473 /nfs/dbraw/zinc/67/94/73/561679473.db2.gz DGAZLNHJYDOWLG-QWRGUYRKSA-N 0 0 534.517 2.899 1 5 in-vitro KFBFRN O=C([O-])Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(C[NH+]4CCC(c5ccccc5)CC4)c3)cc21 ZINC000013445032 561713119 /nfs/dbraw/zinc/71/31/19/561713119.db2.gz DHOYHGUZQYPTFA-UHFFFAOYSA-N 0 0 503.515 2.853 1 5 KFBFRN NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@@H]2CC(c3ccc4c(c3[N+](=O)[O-])OCO4)=NO2)cc1 ZINC000013489908 561716000 /nfs/dbraw/zinc/71/60/00/561716000.db2.gz OTHLZYQHDMOHRR-IBGZPJMESA-N 0 0 510.484 2.770 1 5 KFBFRN NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2CC(c3ccc4c(c3[N+](=O)[O-])OCO4)=NO2)cc1 ZINC000013489909 561715979 /nfs/dbraw/zinc/71/59/79/561715979.db2.gz OTHLZYQHDMOHRR-LJQANCHMSA-N 0 0 510.484 2.770 1 5 KFBFRN CC(C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(C)C)C(=O)C(F)(F)F ZINC000013762539 561728150 /nfs/dbraw/zinc/72/81/50/561728150.db2.gz HGXXCXYZYAEABN-KSZLIROESA-N 0 0 514.501 2.612 1 5 KFBFRN CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C ZINC000013762541 561728163 /nfs/dbraw/zinc/72/81/63/561728163.db2.gz HGXXCXYZYAEABN-BZSNNMDCSA-N 0 0 514.501 2.612 1 5 KFBFRN COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1cccc([N+](=O)[O-])c1 ZINC000013796716 561730071 /nfs/dbraw/zinc/73/00/71/561730071.db2.gz DNAOYEMCAUQUJY-UHFFFAOYSA-N 0 0 523.542 2.969 1 5 KFBFRN O=C([O-])c1cccc2oc3cc(C(=O)O[C@@H]4CCC[NH2+]C[C@H]4NC(=O)c4ccc(O)cc4)cc(O)c3c(=O)c21 ZINC000014944119 561742134 /nfs/dbraw/zinc/74/21/34/561742134.db2.gz YTBZBUKSRRHOIR-UYAOXDASSA-N 0 0 532.505 2.763 1 5 KFBFRN CCCn1c2[nH]c(-c3ccc(OCC(=O)NCCNC(=S)Nc4ccc([N+](=O)[O-])cc4)cc3)nc2c(=O)n(CCC)c1=O ZINC000025995262 561764993 /nfs/dbraw/zinc/76/49/93/561764993.db2.gz JGPIEQQRBBWDRJ-UHFFFAOYSA-N 0 0 608.681 2.763 1 5 KFBFRN NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(NNC(=S)N[C@@H]2Cc3ccccc3Cc3ccccc32)c([N+](=O)[O-])c1 ZINC000026273204 561777635 /nfs/dbraw/zinc/77/76/35/561777635.db2.gz IBWCUJNBHXAEAU-RPWUZVMVSA-N 0 0 580.692 2.912 1 5 KFBFRN CCCCOC(=O)Nc1cccc(NC(=O)NC(=O)N2CCN(C(=O)CN3c4ccc([N+](=O)[O-])cc4C(=O)C3=O)CC2)c1 ZINC000026568205 561797531 /nfs/dbraw/zinc/79/75/31/561797531.db2.gz JGFAJTLEFAXHGK-UHFFFAOYSA-N 0 0 595.569 2.559 1 5 KFBFRN O=C([O-])c1cccc2oc3cc(C(=O)O[C@@H]4CCC[NH2+]C[C@@H]4NC(=O)c4ccc(O)cc4)cc(O)c3c(=O)c21 ZINC000026578675 561803667 /nfs/dbraw/zinc/80/36/67/561803667.db2.gz YTBZBUKSRRHOIR-AZUAARDMSA-N 0 0 532.505 2.763 1 5 KFBFRN CC(C)(C)NC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc([N+](=O)[O-])cc2)CSC1(C)C ZINC000026663577 561810756 /nfs/dbraw/zinc/81/07/56/561810756.db2.gz JQTIFLNFYNBCAF-FDFHNCONSA-N 0 0 542.658 2.892 1 5 KFBFRN C[C@H]1O[C@@H](n2cc(I)c3c2ncnc3SCc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H]1O ZINC000026730520 561816678 /nfs/dbraw/zinc/81/66/78/561816678.db2.gz ZIHSWCUDGBRTCF-POFSUORWSA-N 0 0 528.328 2.876 1 5 KFBFRN CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc([N+](=O)[O-])cc4)CC3)c(F)c2)C(=O)O1 ZINC000026836070 561824319 /nfs/dbraw/zinc/82/43/19/561824319.db2.gz WHKCBVKIROLBDO-ZSIUJALASA-N 0 0 511.510 2.557 1 5 KFBFRN O=[N+]([O-])c1ncnn1CC(I)=C(I)I ZINC000027639622 561875110 /nfs/dbraw/zinc/87/51/10/561875110.db2.gz WEJJJHSGSVRKCA-UHFFFAOYSA-N 0 0 531.817 2.660 1 5 KFBFRN CC[N+](CC)(CC)CCCC[N+](CC)(CC)CCCCC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)([O-])[O-] ZINC000027891168 561889830 /nfs/dbraw/zinc/88/98/30/561889830.db2.gz NPHTVZMGDLIRQS-JIMJEQGWSA-P 0 0 634.752 2.837 1 5 KFBFRN CCOC(=O)[C@@]12CN(C)C[C@@](C(=O)OCC)(C1=O)[C@@H](c1cccc([N+](=O)[O-])c1)N(C)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000028108917 561902745 /nfs/dbraw/zinc/90/27/45/561902745.db2.gz MWIMIZVPVMLWEM-VLHNATBGSA-N 0 0 554.556 2.844 1 5 KFBFRN CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000028108993 561902767 /nfs/dbraw/zinc/90/27/67/561902767.db2.gz YCZAREAHOZXNLL-HEXNFIEUSA-N 0 0 577.656 2.701 1 5 KFBFRN O=c1c2ccc3c4ccc5c(=O)n(CCN6CCOCC6)c(=O)c6ccc(c7ccc(c(=O)n1CCN1CCOCC1)c2c37)c4c56 ZINC000028126527 561904889 /nfs/dbraw/zinc/90/48/89/561904889.db2.gz ZHFBTSZCGOZXQU-UHFFFAOYSA-N 0 0 616.674 2.627 1 5 KFBFRN CCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)[C@@H](C)O)C(C)C ZINC000028463347 561925795 /nfs/dbraw/zinc/92/57/95/561925795.db2.gz DHJAWPMDJISKEQ-XLVSJZGOSA-N 0 0 689.210 2.862 1 5 KFBFRN CCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)[C@H](C)O)C(C)C ZINC000028463351 561925755 /nfs/dbraw/zinc/92/57/55/561925755.db2.gz DHJAWPMDJISKEQ-YYBZEBGOSA-N 0 0 689.210 2.862 1 5 KFBFRN O=C1NC(=O)c2c1c1c3cc(F)c(F)cc3[nH]c1c1c2c2cc(F)c(F)cc2n1[C@@H]1O[C@H](CF)[C@H](O)[C@@H](O)[C@H]1O ZINC000028471598 561927109 /nfs/dbraw/zinc/92/71/09/561927109.db2.gz KWQGUJPOCXJTLI-XUNXZZRJSA-N 0 0 561.419 2.819 1 5 KFBFRN O=C1NC(=O)c2c1c1c3cc(F)c(F)cc3[nH]c1c1c2c2cc(F)c(F)cc2n1[C@@H]1O[C@H](CF)[C@H](O)[C@H](O)[C@H]1O ZINC000028471602 561927086 /nfs/dbraw/zinc/92/70/86/561927086.db2.gz KWQGUJPOCXJTLI-PIEWOZCVSA-N 0 0 561.419 2.819 1 5 KFBFRN O=C1NC(=O)c2c1c1c3cc(F)ccc3[nH]c1c1c2c2cc(F)ccc2n1[C@@H]1O[C@H](CO)C(F)(F)[C@H](O)[C@@H]1O ZINC000028472846 561927276 /nfs/dbraw/zinc/92/72/76/561927276.db2.gz BFHMVGJYMICIPN-SPTHLGFZSA-N 0 0 543.429 2.838 1 5 KFBFRN O=C1NC(=O)c2c1c1c3cc(F)ccc3[nH]c1c1c2c2cc(F)ccc2n1[C@@H]1O[C@H](CF)[C@H](O)[C@@H](O)[C@H]1O ZINC000028474380 561927675 /nfs/dbraw/zinc/92/76/75/561927675.db2.gz LWRCFNOETMMAJZ-XUNXZZRJSA-N 0 0 525.439 2.540 1 5 KFBFRN O=C1NC(=O)c2c1c1c3cc(F)ccc3[nH]c1c1c2c2cc(F)ccc2n1[C@@H]1O[C@H](CF)[C@H](O)[C@H](O)[C@H]1O ZINC000028474383 561927638 /nfs/dbraw/zinc/92/76/38/561927638.db2.gz LWRCFNOETMMAJZ-PIEWOZCVSA-N 0 0 525.439 2.540 1 5 KFBFRN Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3cc(C(N)=O)c(C(N)=O)c3[N+](=O)[O-])C[C@@H]2OC(=O)c2ccc(C)cc2)cc1 ZINC000028521130 561929158 /nfs/dbraw/zinc/92/91/58/561929158.db2.gz KWJUWTHQSSFVPF-PWRODBHTSA-N 0 0 550.524 2.581 1 5 KFBFRN CC(=O)NC[C@H]1CN(c2ccc(N3CCC(N(C(C)=O)c4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1 ZINC000028525560 561931333 /nfs/dbraw/zinc/93/13/33/561931333.db2.gz UIJQBRFTAMUXTM-SFHVURJKSA-N 0 0 503.487 2.810 1 5 KFBFRN O=C(NC(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)c2ncc(Br)cn2)cc1 ZINC000028571849 561939605 /nfs/dbraw/zinc/93/96/05/561939605.db2.gz UAMBTBYREUFXRQ-UHFFFAOYSA-N 0 0 506.294 2.942 1 5 KFBFRN COc1cc(/C=C/S(=O)(=O)CS(=O)(=O)/C=C/c2cc(OC)c(OC)cc2[N+](=O)[O-])c([N+](=O)[O-])cc1OC ZINC000028642698 561943686 /nfs/dbraw/zinc/94/36/86/561943686.db2.gz KRYDTTSMLDRWPL-KQQUZDAGSA-N 0 0 558.543 2.966 1 5 KFBFRN COC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)ccc1O ZINC000028712807 561953399 /nfs/dbraw/zinc/95/33/99/561953399.db2.gz HBQYXGCOBZXONZ-HJOGWXRNSA-N 0 0 604.620 2.603 1 5 KFBFRN COC(=O)c1ccc2oc(C(=O)[C@@H](Cc3ccccc3)NC(=O)Cn3c(-c4cccc([N+](=O)[O-])c4)ncc(N)c3=O)nc2c1 ZINC000028757318 561956849 /nfs/dbraw/zinc/95/68/49/561956849.db2.gz CONJELOHGJTPRI-HSZRJFAPSA-N 0 0 596.556 2.939 1 5 KFBFRN COC(=O)c1ccc2oc(C(=O)[C@H](Cc3ccccc3)NC(=O)Cn3c(-c4cccc([N+](=O)[O-])c4)ncc(N)c3=O)nc2c1 ZINC000028757320 561956809 /nfs/dbraw/zinc/95/68/09/561956809.db2.gz CONJELOHGJTPRI-QHCPKHFHSA-N 0 0 596.556 2.939 1 5 KFBFRN COCCOCCOCCCCCCCCOC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000028759267 561957433 /nfs/dbraw/zinc/95/74/33/561957433.db2.gz QDROKTUYVZBIFC-QHCPKHFHSA-O 0 0 530.616 2.795 1 5 KFBFRN COCCOCCOCCCCCCCCOC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000028759269 561957426 /nfs/dbraw/zinc/95/74/26/561957426.db2.gz QDROKTUYVZBIFC-HSZRJFAPSA-O 0 0 530.616 2.795 1 5 KFBFRN CO[C@H]1[C@H](O)[C@H]2[C@@H](O[C@@H]1CO)n1c3ccc([N+](=O)[O-])cc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O ZINC000028762779 561958580 /nfs/dbraw/zinc/95/85/80/561958580.db2.gz LTVFJQRLTQTTKP-SFSUPHRBSA-N 0 0 528.477 2.515 1 5 KFBFRN NN1C(=S)N=NC1CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000028815840 561963488 /nfs/dbraw/zinc/96/34/88/561963488.db2.gz KEBKGTFHUQKJHH-UHFFFAOYSA-N 0 0 609.679 2.756 1 5 KFBFRN CCOC(=O)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[NH2+][C@H](C(=O)[O-])[C@H]1[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1 ZINC000028885438 561977585 /nfs/dbraw/zinc/97/75/85/561977585.db2.gz ONKHBRBELFCSDB-DEPZDMCYSA-N 0 0 556.568 2.950 1 5 KFBFRN CC(=O)NC[C@H]1CN(c2ccc(N(C)C3CCN(C(=O)/C=C/c4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1 ZINC000028958994 561983781 /nfs/dbraw/zinc/98/37/81/561983781.db2.gz CSEYLDQHTDHEAZ-PDGUBNMISA-N 0 0 529.525 2.929 1 5 KFBFRN O=c1c2cc(NCCCCCO)c3c(=O)n(CCCCCO)c(=O)c4cc(NCCCCCO)c(c(=O)n1CCCCCO)c2c43 ZINC000029041161 561991107 /nfs/dbraw/zinc/99/11/07/561991107.db2.gz NYOCCGINQBJWOC-UHFFFAOYSA-N 0 0 640.778 2.540 1 5 KFBFRN COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CCCn1c2c(-c3ccccc3)nnn2c2c(c3ccccc3n2C)c1=O ZINC000029054791 561994820 /nfs/dbraw/zinc/99/48/20/561994820.db2.gz DEEUUUMDFVKZNT-OAQYLSRUSA-N 0 0 552.595 2.607 1 5 KFBFRN COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCCn1c2c(-c3ccccc3)nnn2c2c(c3ccccc3n2C)c1=O ZINC000029054795 561994829 /nfs/dbraw/zinc/99/48/29/561994829.db2.gz DEEUUUMDFVKZNT-NRFANRHFSA-N 0 0 552.595 2.607 1 5 KFBFRN CO[C@@H](CN(c1ccccc1CO)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)n1cnc2c1ncnc2Cl ZINC000029127576 561999913 /nfs/dbraw/zinc/99/99/13/561999913.db2.gz GKCFCHRFIMUFKL-SFHVURJKSA-N 0 0 518.939 2.921 1 5 KFBFRN CO[C@H](CN(c1ccccc1CO)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)n1cnc2c1ncnc2Cl ZINC000029127577 562000006 /nfs/dbraw/zinc/00/00/06/562000006.db2.gz GKCFCHRFIMUFKL-GOSISDBHSA-N 0 0 518.939 2.921 1 5 KFBFRN CO[C@@H](CN(c1ccccc1CO)S(=O)(=O)c1ccccc1[N+](=O)[O-])n1cnc2c1ncnc2Cl ZINC000029127578 561999937 /nfs/dbraw/zinc/99/99/37/561999937.db2.gz DGISPCDHSUKQHC-SFHVURJKSA-N 0 0 518.939 2.921 1 5 KFBFRN CO[C@H](CN(c1ccccc1CO)S(=O)(=O)c1ccccc1[N+](=O)[O-])n1cnc2c1ncnc2Cl ZINC000029127579 562000078 /nfs/dbraw/zinc/00/00/78/562000078.db2.gz DGISPCDHSUKQHC-GOSISDBHSA-N 0 0 518.939 2.921 1 5 KFBFRN COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccc(CO)cc3c3c4c(c5c6cc(CO)ccc6n2c5c31)C(=O)NC4 ZINC000029254134 562011460 /nfs/dbraw/zinc/01/14/60/562011460.db2.gz SIBOQVCECFIQAO-YMUMJAELSA-N 0 0 527.533 2.640 1 5 in-vivo KFBFRN Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(Oc3cccc([N+](=O)[O-])c3)Oc3cccc([N+](=O)[O-])c3)O2)c(=O)[nH]c1=O ZINC000029466832 562024487 /nfs/dbraw/zinc/02/44/87/562024487.db2.gz 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ZINC000071296354 562717490 /nfs/dbraw/zinc/71/74/90/562717490.db2.gz ZCUMUBHAKIPVLX-DENIHFKCSA-N 0 0 522.514 2.988 1 5 KFBFRN O=C(c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000072114945 562722843 /nfs/dbraw/zinc/72/28/43/562722843.db2.gz KWYJFPZJBURMGG-UHFFFAOYSA-N 0 0 519.539 2.645 1 5 KFBFRN C[C@]12CC[C@@H]3c4ccc(OCCCOC[C@H]5O[C@@H](n6cnc7c6ncnc7N)[C@H](O)[C@@H]5O)c([N+](=O)[O-])c4CC[C@H]3[C@@H]1CCC2=O ZINC000072115285 562722931 /nfs/dbraw/zinc/72/29/31/562722931.db2.gz YSCDPJNHIZWUGF-TZDASRNBSA-N 0 0 622.679 2.847 1 5 KFBFRN C[C@]12CC[C@@H]3c4ccc(OCCCOC[C@H]5O[C@H](n6cnc7c6ncnc7N)[C@H](O)[C@@H]5O)c([N+](=O)[O-])c4CC[C@H]3[C@@H]1CCC2=O ZINC000072115286 562722909 /nfs/dbraw/zinc/72/29/09/562722909.db2.gz YSCDPJNHIZWUGF-LPTIQIOTSA-N 0 0 622.679 2.847 1 5 KFBFRN COc1ccc(CN2CCN(CCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3ccccc3[N+](=O)[O-])CC2)c(OC)c1OC ZINC000072116408 562723111 /nfs/dbraw/zinc/72/31/11/562723111.db2.gz YZVWKJMWZXLVFK-UHFFFAOYSA-N 0 0 635.678 2.693 1 5 KFBFRN COc1cc(/C(=C2/O[C@@H]([C@H](O)CO)[C@H]3OC(C)(C)O[C@@H]23)c2cccc([N+](=O)[O-])c2)cc(OC)c1OC ZINC000072119611 562723827 /nfs/dbraw/zinc/72/38/27/562723827.db2.gz KLYQTETWJGJOOO-VXLRDGHJSA-N 0 0 503.504 2.652 1 5 KFBFRN COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C3=N1 ZINC000072152769 562730157 /nfs/dbraw/zinc/73/01/57/562730157.db2.gz HFZQQJUBTFJUGV-FUJBFKHSSA-N 0 0 660.661 2.870 1 5 KFBFRN CO[C@@H](CN(c1ccccc1CO)S(=O)(=O)c1ccccc1[N+](=O)[O-])n1cnc2ncnc(Cl)c21 ZINC000072182045 562732779 /nfs/dbraw/zinc/73/27/79/562732779.db2.gz MUQVACYHYVTDDF-SFHVURJKSA-N 0 0 518.939 2.921 1 5 KFBFRN CO[C@H](CN(c1ccccc1CO)S(=O)(=O)c1ccccc1[N+](=O)[O-])n1cnc2ncnc(Cl)c21 ZINC000072182046 562732791 /nfs/dbraw/zinc/73/27/91/562732791.db2.gz MUQVACYHYVTDDF-GOSISDBHSA-N 0 0 518.939 2.921 1 5 KFBFRN C=C(C(=C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000073243000 562737011 /nfs/dbraw/zinc/73/70/11/562737011.db2.gz BBSBDQDGVXWKOT-UHFFFAOYSA-N 0 0 514.406 2.594 1 5 KFBFRN CC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(C)(C)Cc1ccc([N+](=O)[O-])cc1 ZINC000082165112 562741408 /nfs/dbraw/zinc/74/14/08/562741408.db2.gz VAUCOQZSVVAURP-YCVJPRETSA-N 0 0 668.792 2.797 1 5 KFBFRN COC(=O)C1=C(OC(=O)/C(=C/c2ccccc2)c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)OC)[C@@]2(O)[C@@H](C(=O)OC)[C@H](C)C[C@@H]1[C@@H]2C(=O)OC ZINC000082186298 562742422 /nfs/dbraw/zinc/74/24/22/562742422.db2.gz WPWUOUCLQAWSMJ-JWTLCJCFSA-N 0 0 651.621 2.874 1 5 KFBFRN COC(=O)C1=C(OC(=O)/C(=C/c2ccccc2)c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)OC)[C@@]2(O)[C@@H](C(=O)OC)[C@H](C)C[C@@H]1[C@@H]2C(=O)OC ZINC000082186304 562742421 /nfs/dbraw/zinc/74/24/21/562742421.db2.gz WPWUOUCLQAWSMJ-DSEVNTPCSA-N 0 0 651.621 2.874 1 5 KFBFRN O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1)c1cc(C(=O)N2COC[C@@H]2Cc2ccc(O)cc2)cc([N+](=O)[O-])c1 ZINC000084653293 562746807 /nfs/dbraw/zinc/74/68/07/562746807.db2.gz OCEKAXGXWFDOHS-ASVWTAOFSA-N 0 0 692.689 2.862 1 5 KFBFRN CCC[C@H]1COCN1C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[nH]n3)c2)cc([N+](=O)[O-])c1 ZINC000084653294 562746832 /nfs/dbraw/zinc/74/68/32/562746832.db2.gz SKTOZEYZJJNRJX-URORMMCBSA-N 0 0 628.646 2.714 1 5 KFBFRN O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1)c1cc(C(=O)N2CCCCC2)cc([N+](=O)[O-])c1 ZINC000084653863 562747053 /nfs/dbraw/zinc/74/70/53/562747053.db2.gz RBEKYMFJAUCIRM-UIOOFZCWSA-N 0 0 598.620 2.742 1 5 KFBFRN CC(C)[C@H]1COCN1C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[nH]n3)c2)cc([N+](=O)[O-])c1 ZINC000084668345 562747558 /nfs/dbraw/zinc/74/75/58/562747558.db2.gz NGJSGCUZQXKDDM-VJGNERBWSA-N 0 0 628.646 2.570 1 5 KFBFRN CSCC[C@H]1COCN1C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[nH]n3)c2)cc([N+](=O)[O-])c1 ZINC000084668346 562747517 /nfs/dbraw/zinc/74/75/17/562747517.db2.gz QEBGNLAPLOJSNT-URORMMCBSA-N 0 0 660.713 2.667 1 5 KFBFRN CC[C@@H](C)[C@H]1COCN1C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[nH]n3)c2)cc([N+](=O)[O-])c1 ZINC000084668347 562747539 /nfs/dbraw/zinc/74/75/39/562747539.db2.gz ODJQKHZFDSQPSJ-DVVHOTARSA-N 0 0 642.673 2.960 1 5 KFBFRN CC[C@H](C)[C@H]1COCN1C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[nH]n3)c2)cc([N+](=O)[O-])c1 ZINC000084668348 562747543 /nfs/dbraw/zinc/74/75/43/562747543.db2.gz ODJQKHZFDSQPSJ-ZVEQRLQVSA-N 0 0 642.673 2.960 1 5 KFBFRN CC(C)C[C@H]1COCN1C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[nH]n3)c2)cc([N+](=O)[O-])c1 ZINC000084756790 562752307 /nfs/dbraw/zinc/75/23/07/562752307.db2.gz ALNYFUWFPZEFTO-KCHLEUMXSA-N 0 0 642.673 2.960 1 5 KFBFRN CC(C)(C)[C@H]1COCN1C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[nH]n3)c2)cc([N+](=O)[O-])c1 ZINC000084756795 562752285 /nfs/dbraw/zinc/75/22/85/562752285.db2.gz FXWYYENCIQLKEJ-VJGNERBWSA-N 0 0 642.673 2.960 1 5 KFBFRN COC(=O)[C@@H]([C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H]([NH3+])CC(C)C)Cc2ccc(c([N+](=O)[O-])c2)Oc2cc1cc(OC)c2OC)N(C)C ZINC000095543898 562757515 /nfs/dbraw/zinc/75/75/15/562757515.db2.gz HGLPZVRQGLHTKV-CCMSJFFCSA-N 0 0 748.834 2.807 1 5 KFBFRN COC(=O)[C@@H]([C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H]([NH3+])CC(C)C)Cc2ccc(c([N+](=O)[O-])c2)Oc2cc1cc(OC)c2OC)N(C)C ZINC000095543899 562757529 /nfs/dbraw/zinc/75/75/29/562757529.db2.gz HGLPZVRQGLHTKV-KMSMMDGVSA-N 0 0 748.834 2.807 1 5 KFBFRN CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccc([N+](=O)[O-])cc1)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nccs1 ZINC000095594069 562776381 /nfs/dbraw/zinc/77/63/81/562776381.db2.gz JBDKOUHQPLAILD-UDIDDNNKSA-N 0 0 630.724 2.727 1 5 KFBFRN CC[C@H](C)[C@H](OCc1ccccc1)[C@H]1C([N+](=O)[O-])[C@H](c2ccccc2)N(C(=O)C[NH3+])[C@]1(C)C(=O)NCCC(=O)[O-] ZINC000095596023 562776871 /nfs/dbraw/zinc/77/68/71/562776871.db2.gz FUELQTGWYFWOJC-POVNMVQCSA-N 0 0 554.644 2.771 1 5 KFBFRN 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562917807 /nfs/dbraw/zinc/91/78/07/562917807.db2.gz XOBSRDDCUBHDNV-CAUOKAGQSA-N 0 0 550.436 2.776 1 5 KFBFRN NC(=O)C1(NC(=O)[C@@H]2C[C@@]3(CC(c4cccc(NC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)c4)=NO3)CN2C(=O)c2ccccc2)CC1 ZINC000008691378 561708047 /nfs/dbraw/zinc/70/80/47/561708047.db2.gz RKJUOOABWJTTNE-QCDSWUKFSA-N 0 0 641.597 2.667 3 5 KFBFRN NC(=O)C1(NC(=O)[C@@H]2C[C@]3(CC(c4cccc(NC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)c4)=NO3)CN2C(=O)c2ccccc2)CC1 ZINC000008691379 561708035 /nfs/dbraw/zinc/70/80/35/561708035.db2.gz RKJUOOABWJTTNE-SETSBSEESA-N 0 0 641.597 2.667 3 5 KFBFRN O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1cn(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc12 ZINC000012476872 561710878 /nfs/dbraw/zinc/71/08/78/561710878.db2.gz ZOXSBICEEGXPGW-GOTSBHOMSA-N 0 0 518.551 2.555 3 5 KFBFRN C/C=C(/C)C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@H](C(N)=O)N(C(=O)Cc2ccc([N+](=O)[O-])cc2)C3)c1 ZINC000013478895 561714915 /nfs/dbraw/zinc/71/49/15/561714915.db2.gz IBHZYVCGSGJSPS-OZKIBYDBSA-N 0 0 505.531 2.692 3 5 KFBFRN C/C=C(/C)C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@H](C(N)=O)N(C(=O)Cc2ccc([N+](=O)[O-])cc2)C3)c1 ZINC000013478897 561714950 /nfs/dbraw/zinc/71/49/50/561714950.db2.gz IBHZYVCGSGJSPS-JRSPHYHYSA-N 0 0 505.531 2.692 3 5 KFBFRN C/C=C\C=C/C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@H](C(N)=O)N(C(=O)Cc2ccc([N+](=O)[O-])cc2)C3)c1 ZINC000013478985 561714981 /nfs/dbraw/zinc/71/49/81/561714981.db2.gz MJUACEVUAHVMSU-HXVGGJPMSA-N 0 0 517.542 2.858 3 5 KFBFRN C/C=C\C=C/C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@H](C(N)=O)N(C(=O)Cc2ccc([N+](=O)[O-])cc2)C3)c1 ZINC000013478987 561715020 /nfs/dbraw/zinc/71/50/20/561715020.db2.gz MJUACEVUAHVMSU-KQNBRLAESA-N 0 0 517.542 2.858 3 5 KFBFRN NC(=O)C[C@@H](NC(=O)Cc1ccc(Cl)cc1)c1ccc(NCCCN2CCCC2=O)c([N+](=O)[O-])c1 ZINC000015937559 561753480 /nfs/dbraw/zinc/75/34/80/561753480.db2.gz ALGCGZMAHOHBFT-HXUWFJFHSA-N 0 0 501.971 2.948 3 5 KFBFRN NC(=O)C[C@H](NC(=O)Cc1ccc(Cl)cc1)c1ccc(NCCCN2CCCC2=O)c([N+](=O)[O-])c1 ZINC000015937560 561753510 /nfs/dbraw/zinc/75/35/10/561753510.db2.gz ALGCGZMAHOHBFT-FQEVSTJZSA-N 0 0 501.971 2.948 3 5 KFBFRN C/C=C/C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)C3)c1 ZINC000017307228 561754804 /nfs/dbraw/zinc/75/48/04/561754804.db2.gz LBYRHJDKAYLCDH-SSJVAUIJSA-N 0 0 536.501 2.589 3 5 KFBFRN C/C=C/C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)C3)c1 ZINC000017307231 561754767 /nfs/dbraw/zinc/75/47/67/561754767.db2.gz LBYRHJDKAYLCDH-CYMWQBLKSA-N 0 0 536.501 2.589 3 5 KFBFRN C/C=C(\C)C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)C3)c1 ZINC000017307271 561754862 /nfs/dbraw/zinc/75/48/62/561754862.db2.gz RPEDKYHSVHLADO-RWXQFOKWSA-N 0 0 550.528 2.979 3 5 KFBFRN C/C=C(\C)C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)C3)c1 ZINC000017307274 561754895 /nfs/dbraw/zinc/75/48/95/561754895.db2.gz RPEDKYHSVHLADO-FYAGMGQMSA-N 0 0 550.528 2.979 3 5 KFBFRN C/C=C/C=C\C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C3)c1 ZINC000017307381 561754942 /nfs/dbraw/zinc/75/49/42/561754942.db2.gz PWEMMBFJAHAEKQ-WVALCCGQSA-N 0 0 548.512 2.837 3 5 KFBFRN C/C=C/C=C\C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C3)c1 ZINC000017307384 561754910 /nfs/dbraw/zinc/75/49/10/561754910.db2.gz PWEMMBFJAHAEKQ-RCKVKLHVSA-N 0 0 548.512 2.837 3 5 KFBFRN C/C=C(\C)C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C3)c1 ZINC000017307416 561754940 /nfs/dbraw/zinc/75/49/40/561754940.db2.gz PUQJPPQFJPBJBC-ISFWURMOSA-N 0 0 536.501 2.671 3 5 KFBFRN C/C=C(\C)C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C3)c1 ZINC000017307419 561754961 /nfs/dbraw/zinc/75/49/61/561754961.db2.gz PUQJPPQFJPBJBC-JNOTVYAJSA-N 0 0 536.501 2.671 3 5 KFBFRN