smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCCCCCCCCCCC(=O)N[C@H](C[NH+]1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2 ZINC000014128166 561736928 /nfs/dbraw/zinc/73/69/28/561736928.db2.gz BBTZZVJOQCCAOR-DLFZDVPBSA-N 1 0 516.767 6.553 10 30 KKEERO COc1cc(Nc2c(C#N)ncc3cc(OCCCN4CC[NH+](C)CC4)c(OC)cc32)c(Cl)cc1Cl ZINC000100614176 554432618 /nfs/dbraw/zinc/43/26/18/554432618.db2.gz PICKMQXYAMDEPF-UHFFFAOYSA-N 1 0 530.456 5.190 10 30 KKEERO O=C(/C=C/c1cn(C[C@@H](O)C[NH2+]CCc2c[nH]c3cc(F)ccc23)c2ccccc12)c1ccc(Br)cc1 ZINC000101382004 554748791 /nfs/dbraw/zinc/74/87/91/554748791.db2.gz HXHWDWDBYWPRDE-FRHHVXPKSA-N 1 0 560.467 6.114 10 30 KKEERO COc1ccc(/C=C2\COc3cc(OCCCCCCNc4c5ccccc5[nH+]c5c4CCCC5)ccc3C2=O)cc1 ZINC000103248550 562820039 /nfs/dbraw/zinc/82/00/39/562820039.db2.gz CBIYVBDPTVOIOY-XTCLZLMSSA-N 1 0 562.710 7.832 10 30 KKEERO C=C[C@@]1(C)C[C@H](OC(=O)CS[C@@H]2C[C@H]3CC[C@@H](C2)[N@H+]3C)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@@H]2C)[C@H](C)[C@H]1O ZINC000247847286 572246218 /nfs/dbraw/zinc/24/62/18/572246218.db2.gz STZYTFJPGGDRJD-PZQZMHKPSA-N 1 0 517.776 5.251 10 30 KKEERO CCCCCCCCCCCCCCCCOc1cc2c(cc1Br)c1cc(Br)ccc1n2CCCCC[N+](C)(C)C ZINC000757123980 717188566 /nfs/dbraw/zinc/18/85/66/717188566.db2.gz WWGBRUFODVZYFQ-UHFFFAOYSA-N 1 0 693.673 12.056 10 30 KKEERO N#CC(CC[NH+]1CCC(C(=O)OCCOc2ccccc2)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1 ZINC000004216093 561694377 /nfs/dbraw/zinc/69/43/77/561694377.db2.gz KISQOVVPIHYLRD-UHFFFAOYSA-N 1 0 544.695 6.542 10 30 in-man KKEERO COc1ccc(C(O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(OCCC#N)[NH+](C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000097974535 553968514 /nfs/dbraw/zinc/96/85/14/553968514.db2.gz PYRVCWBKTIQJDJ-CEXSRUIHSA-N 1 0 744.826 6.820 10 30 KKEERO COc1ccc(/N=C2\c3ccccc3N(CN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1 ZINC000101491013 554785814 /nfs/dbraw/zinc/78/58/14/554785814.db2.gz ZUJUWJSIYQTUNL-WUVHBKSUSA-N 1 0 516.645 5.527 10 30 KKEERO C=C(COC(=O)CCCCCC[n+]1ccsc1)COC(=O)NCCCCCCCCCCCCCCCCCC ZINC000043409169 562648251 /nfs/dbraw/zinc/64/82/51/562648251.db2.gz IUSFODTXNSYGCL-UHFFFAOYSA-O 1 0 579.912 9.073 10 30 KKEERO CCCCCCCCCC(=O)OC1(c2ccc(Br)cc2)CC[NH+](CCCC(=O)c2ccc(F)cc2)CC1 ZINC000008214507 561705182 /nfs/dbraw/zinc/70/51/82/561705182.db2.gz ZINCPWWBSRSXBH-UHFFFAOYSA-N 1 0 574.575 8.226 10 30 in-man KKEERO CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CCOC(=O)[C@@H]([NH3+])C(C)C)Cn1cnc2c1nc(N)[nH]c2=O ZINC000008214706 561705308 /nfs/dbraw/zinc/70/53/08/561705308.db2.gz ACBSZTQIFTYFGH-IAPPQJPRSA-N 1 0 618.864 6.039 10 30 investigational KKEERO C=CCOC(=O)Nc1ccc2c(c1)[nH+]c1cc(NC(=O)OCC=C)ccc1c2NCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21 ZINC000072130456 553641753 /nfs/dbraw/zinc/64/17/53/553641753.db2.gz RNBKZAUVHZDVGB-HRHHFINDSA-N 1 0 661.785 5.111 10 30 in-vitro KKEERO COc1cc(Nc2c(C#N)cnc3cc(OCC4CC[NH+](C)CC4)c(OC)cc32)c(Cl)cc1Cl ZINC000003819451 561683123 /nfs/dbraw/zinc/68/31/23/561683123.db2.gz TXAYKQMEBQBGLR-UHFFFAOYSA-N 1 0 501.414 5.895 10 30 KKEERO c1ccc(Nc2ccc(C(c3ccc(Nc4ccccc4)cc3)=C3C=CC(=[NH+]c4ccccc4)C=C3)cc2)cc1 ZINC000031622262 553861509 /nfs/dbraw/zinc/86/15/09/553861509.db2.gz MIIMIZNJMPQNKO-UHFFFAOYSA-N 1 0 515.660 9.874 10 30 in-vitro KKEERO CC[N@@H+]1CCC[C@@H](/N=C2\C[C@@H](c3ccc(Cl)c(Cl)c3)Cc3c2c(=O)c2cc(Cl)ccc2n3O)C1 ZINC000027083684 561835662 /nfs/dbraw/zinc/83/56/62/561835662.db2.gz YAYGKGUWCYVNQE-MWNAQAALSA-N 1 0 518.872 6.202 10 30 KKEERO CC[N@@H+]1CCC[C@@H](/N=C2\C[C@H](c3ccc(Cl)c(Cl)c3)Cc3c2c(=O)c2cc(Cl)ccc2n3O)C1 ZINC000040477047 562077468 /nfs/dbraw/zinc/07/74/68/562077468.db2.gz YAYGKGUWCYVNQE-YXFSHEQISA-N 1 0 518.872 6.202 10 30 KKEERO C=C[C@H]1C[N@+]2(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC[C@H]1C[C@@H]2[C@H](C)c1ccnc2ccc(OC)cc21 ZINC000585672865 717185024 /nfs/dbraw/zinc/18/50/24/717185024.db2.gz KHQJNQFUGPMHOB-KQTLQDLRSA-N 1 0 549.579 7.996 10 30 KKEERO C=CCO[C@H](c1ccnc2ccccc21)[C@H]1C[C@@H]2CC[N+]1(Cc1c3ccccc3cc3ccccc31)C[C@@H]2C=C ZINC000004202296 717097838 /nfs/dbraw/zinc/09/78/38/717097838.db2.gz FMZHUVRPDSGQIP-HLVMGUNLSA-N 1 0 525.716 8.396 10 30 KKEERO CC(C)(C)OC(=O)NCCCCCN1C(Nc2ccc(-c3ccccc3)cc2)=[NH+]c2ccccc2[C@H]1CC(=O)NCc1ccccc1 ZINC000049769853 562677909 /nfs/dbraw/zinc/67/79/09/562677909.db2.gz IOVUWPHJDGHLAZ-PGUFJCEWSA-N 1 0 631.821 8.211 10 30 KKEERO C#CCNC(=O)CCCCC[N+]1=C(C=CC=CC=C2N(C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21 ZINC000205998114 571572151 /nfs/dbraw/zinc/57/21/51/571572151.db2.gz AYVUBCDPIPUAPY-UHFFFAOYSA-O 1 0 520.741 6.797 10 30 KKEERO C=C[C@H]1C[N@+]2(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc21 ZINC000952961423 717195331 /nfs/dbraw/zinc/19/53/31/717195331.db2.gz NENDKISITPLPDR-CVKCSIQJSA-N 1 0 521.525 6.917 10 30 KKEERO C=C(COC(=O)CCCCC[n+]1ccccc1)COC(=O)NCCCCCCCCCCCCCCCCCC ZINC000014088610 561736145 /nfs/dbraw/zinc/73/61/45/561736145.db2.gz LUEXYWXHKONSPA-UHFFFAOYSA-O 1 0 559.856 8.622 10 30 KKEERO CC(C)(C)OC(=O)NCCCCCN1C(Nc2ccc(-c3ccccc3)cc2)=[NH+]c2ccccc2[C@@H]1CC(=O)NCc1ccccc1 ZINC000049769855 562677923 /nfs/dbraw/zinc/67/79/23/562677923.db2.gz IOVUWPHJDGHLAZ-DHUJRADRSA-N 1 0 631.821 8.211 10 30 KKEERO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@H](NC(=S)NC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12)c1ccnc2ccc(OC)cc21 ZINC000096908734 562799439 /nfs/dbraw/zinc/79/94/39/562799439.db2.gz CBYOYRDTFFPIRX-FGTKMHLOSA-N 1 0 650.977 8.479 10 30 KKEERO FC(F)(F)C(Oc1nc(OC(C(F)(F)F)C(F)(F)F)nc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)n1)C(F)(F)F ZINC000150358622 571463643 /nfs/dbraw/zinc/46/36/43/571463643.db2.gz AIUDTBRTPCMJAJ-UHFFFAOYSA-N 1 0 663.463 6.527 10 30 KKEERO C=CCO[C@H](c1ccnc2ccccc21)[C@@H]1C[C@@H]2CC[N+]1(Cc1c3ccccc3cc3ccccc31)C[C@@H]2C=C ZINC000004202294 717097862 /nfs/dbraw/zinc/09/78/62/717097862.db2.gz FMZHUVRPDSGQIP-ZTSJFYERSA-N 1 0 525.716 8.396 10 30 KKEERO CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])COP(=O)(O[C@@H](C)c1ccccc1[N+](=O)[O-])O[C@@H](C)c1ccccc1[N+](=O)[O-] ZINC000072399521 553651222 /nfs/dbraw/zinc/65/12/22/553651222.db2.gz RMOWUMVOVFOKDL-LECPFALKSA-N 1 0 677.776 9.429 10 30 in-vitro KKEERO CCCCCCCCCCCCCCCCCCO[C@H]1C[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1 ZINC000014243410 561738299 /nfs/dbraw/zinc/73/82/99/561738299.db2.gz AEBQYQRMRZSJQU-ZQWAWDFXSA-N 1 0 575.855 8.120 10 30 KKEERO Cc1ccc(C(=O)Nc2cc(C[NH+]3CCCC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1 ZINC000095592248 562775843 /nfs/dbraw/zinc/77/58/43/562775843.db2.gz UHWZHRQDJOKBQY-UHFFFAOYSA-N 1 0 503.528 5.304 10 30 KKEERO COc1cc2c(cc1N1CCC([NH+]3CCCC3)CC1)ncc(C#N)c2Nc1ccc(Sc2nccn2C)c(Cl)c1 ZINC000011726212 561709916 /nfs/dbraw/zinc/70/99/16/561709916.db2.gz CVAKNHIXTWLGJO-UHFFFAOYSA-N 1 0 574.154 6.461 10 30 in-man KKEERO CC[N@@H+]1CCC[C@H](/N=C2\C[C@H](c3ccc(Cl)c(Cl)c3)Cc3c2c(=O)c2cc(Cl)ccc2n3O)C1 ZINC000040477045 562077336 /nfs/dbraw/zinc/07/73/36/562077336.db2.gz YAYGKGUWCYVNQE-KJOYSZJISA-N 1 0 518.872 6.202 10 30 KKEERO C=CCO[C@@H](c1ccnc2ccccc21)[C@@H]1C[C@@H]2CC[N+]1(Cc1c3ccccc3cc3ccccc31)C[C@@H]2C=C ZINC000004202293 717097882 /nfs/dbraw/zinc/09/78/82/717097882.db2.gz FMZHUVRPDSGQIP-CRZHELCZSA-N 1 0 525.716 8.396 10 30 KKEERO C#CCN1CCC2=C(C1)c1c(OC(=O)[C@H](C)CC[N@@H+]3CCCC[C@@H]3C)cc([C@@H](C)[C@@H](C)CCCCC)cc1OC2(C)C ZINC000169292355 562852012 /nfs/dbraw/zinc/85/20/12/562852012.db2.gz ZWLPJYVIMWAEDC-CRNKYVSFSA-N 1 0 576.866 8.076 10 30 in-man KKEERO N#Cc1cnc2c(Cl)cc(NCc3cn(C4CC[NH2+]CC4)nn3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000040973094 562086946 /nfs/dbraw/zinc/08/69/46/562086946.db2.gz YIFLRNURKJVDHB-UHFFFAOYSA-N 1 0 511.392 5.424 10 30 KKEERO CNC(=O)[C@@H](c1ccccc1)[n+]1ccc2cc(OC)c(OC)cc2c1CCc1ccc(C(F)(F)F)cc1 ZINC000299853188 562891097 /nfs/dbraw/zinc/89/10/97/562891097.db2.gz GXLLHVAGVUSWTO-HHHXNRCGSA-O 1 0 509.548 5.284 10 30 KKEERO CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1ccc(Cl)cc1Cl ZINC000100336496 717142935 /nfs/dbraw/zinc/14/29/35/717142935.db2.gz HPUYEUTXMLWFIL-UHFFFAOYSA-O 1 0 528.673 9.338 10 30 KKEERO C=C[C@H]1C[N@+]2(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC[C@@]1(C)C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc21 ZINC000575433868 717184333 /nfs/dbraw/zinc/18/43/33/717184333.db2.gz RFZQASKDHJCTEN-WLUDMBFXSA-N 1 0 565.578 7.316 10 30 KKEERO CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])COP(=O)(O[C@H](C)c1ccccc1[N+](=O)[O-])O[C@H](C)c1ccccc1[N+](=O)[O-] ZINC000072399523 553651185 /nfs/dbraw/zinc/65/11/85/553651185.db2.gz RMOWUMVOVFOKDL-ADAKKEPMSA-N 1 0 677.776 9.429 10 30 in-vitro KKEERO C#CCN1CCC2=C(C1)c1c(OC(=O)CCC[NH+]3CCCCC3)cc([C@H](C)[C@H](C)CCCCC)cc1OC2(C)C ZINC000004213921 561694190 /nfs/dbraw/zinc/69/41/90/561694190.db2.gz MCVPMHDADNVRKF-KAYWLYCHSA-N 1 0 548.812 7.442 10 30 in-man KKEERO COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2OP(OCCC#N)[NH+](C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000097974532 553968440 /nfs/dbraw/zinc/96/84/40/553968440.db2.gz UNOTXUFIWPRZJX-GBIXHSDWSA-N 1 0 744.826 6.820 10 30 KKEERO C#CCN1CCC2=C(C1)c1c(OC(=O)CCC[NH+]3CCCCC3)cc([C@H](C)[C@@H](C)CCCCC)cc1OC2(C)C ZINC000011681450 561709705 /nfs/dbraw/zinc/70/97/05/561709705.db2.gz MCVPMHDADNVRKF-RRPNLBNLSA-N 1 0 548.812 7.442 10 30 in-man KKEERO COc1cc(Nc2c(C#N)cnc3cc(OCCC4CC[NH+](C)CC4)c(OC)cc32)c(Cl)cc1Cl ZINC000013554020 561718599 /nfs/dbraw/zinc/71/85/99/561718599.db2.gz FCIILWHQWNLPJU-UHFFFAOYSA-N 1 0 515.441 6.285 10 30 KKEERO CCCCCCCCCCCCCCCCCCO[C@@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1 ZINC000014243411 561738294 /nfs/dbraw/zinc/73/82/94/561738294.db2.gz AEBQYQRMRZSJQU-WEZIJMHWSA-N 1 0 575.855 8.120 10 30 KKEERO CCCCCCCCCCCCCCCCCCO[C@@H]1C[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1 ZINC000014243409 561738345 /nfs/dbraw/zinc/73/83/45/561738345.db2.gz AEBQYQRMRZSJQU-VTIYRKAUSA-N 1 0 575.855 8.120 10 30 KKEERO CC[N@@H+]1CCC[C@H](/N=C2\C[C@@H](c3ccc(Cl)c(Cl)c3)Cc3c2c(=O)c2cc(Cl)ccc2n3O)C1 ZINC000027083690 561835637 /nfs/dbraw/zinc/83/56/37/561835637.db2.gz YAYGKGUWCYVNQE-WPNWEIQWSA-N 1 0 518.872 6.202 10 30 KKEERO CCCCCCCC[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000102555964 554964315 /nfs/dbraw/zinc/96/43/15/554964315.db2.gz LCWUQVYLNORODJ-UHFFFAOYSA-N 1 0 503.308 7.794 10 30 KKEERO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@@H](Nc1c(=O)c(=O)c1Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccccc21 ZINC000575629741 562905814 /nfs/dbraw/zinc/90/58/14/562905814.db2.gz FWJUZWUOETZTNW-SEMUBUJISA-N 1 0 600.563 6.662 10 30 KKEERO C=CCOC(=O)Nc1ccc2c(c1)[nH+]c1cc(NC(=O)OCC=C)ccc1c2NCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21 ZINC000072130455 553641736 /nfs/dbraw/zinc/64/17/36/553641736.db2.gz RNBKZAUVHZDVGB-WWDWLDGVSA-N 1 0 661.785 5.111 10 30 in-vitro KKEERO C#CCN1CCC2=C(C1)c1c(OC(=O)CCC[NH+]3CCCCC3)cc([C@@H](C)[C@H](C)CCCCC)cc1OC2(C)C ZINC000011681457 561709723 /nfs/dbraw/zinc/70/97/23/561709723.db2.gz MCVPMHDADNVRKF-SXOMAYOGSA-N 1 0 548.812 7.442 10 30 in-man KKEERO C#CCN1CCC2=C(C1)c1c(OC(=O)CCC[NH+]3CCCCC3)cc([C@@H](C)[C@@H](C)CCCCC)cc1OC2(C)C ZINC000011681465 561709758 /nfs/dbraw/zinc/70/97/58/561709758.db2.gz MCVPMHDADNVRKF-SVBPBHIXSA-N 1 0 548.812 7.442 10 30 in-man KKEERO COc1ccc(/C=C2\COc3cc(OCCCCCCNc4c5ccccc5[nH+]c5c4CCCC5)ccc3C2=O)cc1OC ZINC000103248540 562820066 /nfs/dbraw/zinc/82/00/66/562820066.db2.gz VSPGZOQDCVJWLW-YYADALCUSA-N 1 0 592.736 7.841 10 30 KKEERO CC[N+](CC)(CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1)CC(=O)c1ccccc1 ZINC000003168424 717095645 /nfs/dbraw/zinc/09/56/45/717095645.db2.gz QSYSDLPQANEFTO-UHFFFAOYSA-N 1 0 501.587 6.621 10 30 KKEERO C=CCO[C@@H](c1ccnc2ccccc21)[C@H]1C[C@@H]2CC[N+]1(Cc1c3ccccc3cc3ccccc31)C[C@@H]2C=C ZINC000004202295 717097620 /nfs/dbraw/zinc/09/76/20/717097620.db2.gz FMZHUVRPDSGQIP-ZFWMEARLSA-N 1 0 525.716 8.396 10 30 KKEERO C=CCOC(=O)Nc1ccc2c(c1)[nH+]c1cc(NC(=O)OCC=C)ccc1c2NCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 ZINC000072130457 553641713 /nfs/dbraw/zinc/64/17/13/553641713.db2.gz RNBKZAUVHZDVGB-VWYPKUQYSA-N 1 0 661.785 5.111 10 30 in-vitro KKEERO O=C(/C=C/c1cn(C[C@H](O)C[NH2+]CCc2c[nH]c3cc(F)ccc23)c2ccccc12)c1ccc(Br)cc1 ZINC000101382000 554748747 /nfs/dbraw/zinc/74/87/47/554748747.db2.gz HXHWDWDBYWPRDE-VISBSAOHSA-N 1 0 560.467 6.114 10 30 KKEERO CC[N+](CC)(CC)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000103630366 555459514 /nfs/dbraw/zinc/45/95/14/555459514.db2.gz JCLFTMYBAXOLRT-UHFFFAOYSA-N 1 0 516.284 6.575 10 30 KKEERO COc1cc(Nc2cc(C#N)nc3cc(OCCCN4CC[NH+](C)CC4)c(OC)cc32)c(Cl)cc1Cl ZINC000070471839 562716368 /nfs/dbraw/zinc/71/63/68/562716368.db2.gz ALUXPRDJABOEAG-UHFFFAOYSA-N 1 0 530.456 5.190 10 30 KKEERO CCCCCCCCCCCCCCCCCC[C@H]1CC(=O)N(CCC[N+](C)(C)Cc2ccccc2)C1=O ZINC000111901210 717149105 /nfs/dbraw/zinc/14/91/05/717149105.db2.gz UPWWRVPSUASVEE-YTTGMZPUSA-N 1 0 527.858 8.680 10 30 KKEERO CCCCCCCCCCCCCCCCCC[C@@H]1CC(=O)N(CCC[N+](C)(C)Cc2ccccc2)C1=O ZINC000111901206 717149194 /nfs/dbraw/zinc/14/91/94/717149194.db2.gz UPWWRVPSUASVEE-JGCGQSQUSA-N 1 0 527.858 8.680 10 30 KKEERO CCCCCCCCCCCCCCCCCCO[C@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1 ZINC000014243412 561738319 /nfs/dbraw/zinc/73/83/19/561738319.db2.gz AEBQYQRMRZSJQU-CQTOTRCISA-N 1 0 575.855 8.120 10 30 KKEERO C=CCOC(=O)Nc1ccc2c(c1)[nH+]c1cc(NC(=O)OCC=C)ccc1c2NCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]21 ZINC000072130458 553641768 /nfs/dbraw/zinc/64/17/68/553641768.db2.gz RNBKZAUVHZDVGB-FEVNIDIWSA-N 1 0 661.785 5.111 10 30 in-vitro KKEERO CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])CO[P@](=O)(O[C@H](C)c1ccccc1[N+](=O)[O-])O[C@@H](C)c1ccccc1[N+](=O)[O-] ZINC000072399522 553651224 /nfs/dbraw/zinc/65/12/24/553651224.db2.gz RMOWUMVOVFOKDL-JFKWHBFSSA-N 1 0 677.776 9.429 10 30 in-vitro KKEERO