smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#CC1C(=O)NC(Nc2ccc(Oc3ccccc3)cc2)=NC12CC[NH+](Cc1ccccc1)CC2 ZINC000020673367 526497659 /nfs/dbraw/zinc/49/76/59/526497659.db2.gz CYGOILOMMZEDJO-RUZDIDTESA-N 1 2 465.557 4.551 40 30 JJEBLO CCCCCCCCCCCCn1c(C[N@@H+]2CCCC[C@@H]2C)nc2c1c(=O)n(C)c(=O)n2C ZINC000101461928 569798495 /nfs/dbraw/zinc/79/84/95/569798495.db2.gz AQGMBKKANGTBOG-NRFANRHFSA-N 1 2 459.679 4.729 40 30 JJEBLO CCCCCCCCCCCCn1c(C[N@H+]2CCCC[C@@H]2C)nc2c1c(=O)n(C)c(=O)n2C ZINC000101461928 569798496 /nfs/dbraw/zinc/79/84/96/569798496.db2.gz AQGMBKKANGTBOG-NRFANRHFSA-N 1 2 459.679 4.729 40 30 JJEBLO O=C1/C(=C/c2ccc(N3CCCC3)cc2)SC(=Nc2ccccc2)N1CCC[NH+]1CCOCC1 ZINC000408961948 570086301 /nfs/dbraw/zinc/08/63/01/570086301.db2.gz VXHOQOCILBELOW-BEUUIEDKSA-N 1 2 476.646 4.613 40 30 JJEBLO COc1cccc(/C=C2\SC(=Nc3ccccc3)N(CCC[NH+]3CCOCC3)C2=O)c1OC(C)C ZINC000409018002 570101919 /nfs/dbraw/zinc/10/19/19/570101919.db2.gz GZJQZJKJEACZEZ-VKABAPJBSA-N 1 2 495.645 4.809 40 30 JJEBLO CCCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@]21C(=O)Nc2ccc(Cl)cc21 ZINC000261363507 570168082 /nfs/dbraw/zinc/16/80/82/570168082.db2.gz HFJQAEFLYUCDOU-DEOSSOPVSA-O 1 2 483.017 4.931 40 30 JJEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(-c2ccc(F)cc2)o1 ZINC000261364802 570168676 /nfs/dbraw/zinc/16/86/76/570168676.db2.gz NVULCKPSTJLTHT-DEOSSOPVSA-O 1 2 475.525 4.727 40 30 JJEBLO N#CC1C(=O)NC(Nc2ccc(Oc3ccccc3)cc2)=NC12CC[NH+](Cc1ccccc1)CC2 ZINC000020673370 526510852 /nfs/dbraw/zinc/51/08/52/526510852.db2.gz CYGOILOMMZEDJO-VWLOTQADSA-N 1 2 465.557 4.551 40 30 JJEBLO CC1=Nc2ccccc2NC(=NC(=O)CN2CC[NH+](CCc3ccccc3)CC2)[C@H]1c1ccc(F)cc1 ZINC000023352604 556048141 /nfs/dbraw/zinc/04/81/41/556048141.db2.gz NENJLVZBJBUVJM-GDLZYMKVSA-N 1 2 497.618 4.913 40 30 JJEBLO Clc1ccc(CN2CCN(/[NH+]=C/C3=C(N4CCOCC4)/C(=C/c4ccccc4)CC3)CC2)cc1 ZINC000034871644 569668474 /nfs/dbraw/zinc/66/84/74/569668474.db2.gz JCEJJDVMVUYGNC-NEYSBOPRSA-N 1 2 477.052 4.907 40 30 JJEBLO CCCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1ccc(O)c(OC)c1 ZINC000261365945 570169279 /nfs/dbraw/zinc/16/92/79/570169279.db2.gz WKJYMMYYBCLXPW-JOCHJYFZSA-O 1 2 453.588 4.886 40 30 JJEBLO C=CCOc1cccc([C@H]2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SCCCC)n[n+]32)c1 ZINC000261361909 570167450 /nfs/dbraw/zinc/16/74/50/570167450.db2.gz BKZDTYHJGBSZRE-DEOSSOPVSA-O 1 2 463.583 4.507 40 30 JJEBLO COc1cc(Br)c(Br)c(/C=N/c2ccc(C[NH+]3CCOCC3)cc2)c1O ZINC000016194675 522022088 /nfs/dbraw/zinc/02/20/88/522022088.db2.gz HGPOUVBJUVZBCT-SSDVNMTOSA-N 1 2 484.188 4.509 40 30 JJEBLO COc1ccc(/N=C2/Sc3nc4c(ccc(C)c4C)cc3CN2CC[NH+]2CCOCC2)c(OC)c1 ZINC000001339852 523469841 /nfs/dbraw/zinc/46/98/41/523469841.db2.gz VMFYGHVZRNLKFV-BYYHNAKLSA-N 1 2 492.645 4.796 40 30 JJEBLO CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH+]c[nH]5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118918235 569863324 /nfs/dbraw/zinc/86/33/24/569863324.db2.gz QNQACIGXQHKRNE-PNJTVWFSSA-N 1 2 480.653 4.609 40 30 JJEBLO CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]c[nH+]5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118918235 569863325 /nfs/dbraw/zinc/86/33/25/569863325.db2.gz QNQACIGXQHKRNE-PNJTVWFSSA-N 1 2 480.653 4.609 40 30 JJEBLO CC(=O)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CC[NH+]5CCOCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118918515 569863355 /nfs/dbraw/zinc/86/33/55/569863355.db2.gz PXRDIEDWVBDAAX-YITCJDPVSA-N 1 2 455.639 4.709 40 30 JJEBLO COCCN1C(=O)/C(=C/c2cccn2-c2ccc([NH+](C)C)cc2)SC1=Nc1ccc(OC)cc1 ZINC000408961957 570086216 /nfs/dbraw/zinc/08/62/16/570086216.db2.gz VZHZJECVEPJEIJ-MMKHHPBPSA-N 1 2 476.602 4.802 40 30 JJEBLO CCCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@]21C(=O)Nc2ccc(Cl)cc21 ZINC000261363508 570168042 /nfs/dbraw/zinc/16/80/42/570168042.db2.gz HFJQAEFLYUCDOU-XMMPIXPASA-O 1 2 483.017 4.931 40 30 JJEBLO CCCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1ccc(O)c(OC)c1 ZINC000261365946 570169198 /nfs/dbraw/zinc/16/91/98/570169198.db2.gz WKJYMMYYBCLXPW-QFIPXVFZSA-O 1 2 453.588 4.886 40 30 JJEBLO Oc1c(Br)cc(Cc2ccccc2Cl)cc1/C=N/CCC[NH+]1CCOCC1 ZINC000016450134 526323992 /nfs/dbraw/zinc/32/39/92/526323992.db2.gz SWPCGTXKGZDIDL-BUVRLJJBSA-N 1 2 451.792 4.540 40 30 JJEBLO Cc1ccc(SC=C(O)NC(NCCc2c[nH]c3ccc(F)cc23)=[NH+]c2nc(C)cc(C)n2)cc1 ZINC000014730328 555839245 /nfs/dbraw/zinc/83/92/45/555839245.db2.gz GMEWEOCRJHQXMH-UHFFFAOYSA-N 1 2 490.608 4.941 40 30 JJEBLO O=C1NC(=O)[C@@]2(CCC/C2=[NH+]\c2ccc(Br)cc2)[C@@H]2C=CN(Cc3ccccc3)C=C12 ZINC000017126162 556220982 /nfs/dbraw/zinc/22/09/82/556220982.db2.gz ZNQWKZGTBHOGBT-QQUYBKSTSA-N 1 2 476.374 4.878 40 30 JJEBLO COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(C)n(-c2ccc([NH+](C)C)cc2)c1C ZINC000408793398 570044209 /nfs/dbraw/zinc/04/42/09/570044209.db2.gz DYRPMSDKUHMZOI-RUZDIDTESA-N 1 2 467.569 4.902 40 30 JJEBLO COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(C)n(-c2ccc([NH+](C)C)cc2)c1C ZINC000408793404 570044239 /nfs/dbraw/zinc/04/42/39/570044239.db2.gz DYRPMSDKUHMZOI-VWLOTQADSA-N 1 2 467.569 4.902 40 30 JJEBLO COC(=O)c1ccc(N=C2S/C(=C\c3cccn3-c3ccc([NH+](C)C)cc3)C(=O)N2C)cc1 ZINC000408959563 570085303 /nfs/dbraw/zinc/08/53/03/570085303.db2.gz BAFPKKTWBIZPNS-JUQJSGDGSA-N 1 2 460.559 4.564 40 30 JJEBLO C=CCOc1cccc([C@@H]2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SCCCC)n[n+]32)c1 ZINC000261361967 570167407 /nfs/dbraw/zinc/16/74/07/570167407.db2.gz BKZDTYHJGBSZRE-XMMPIXPASA-O 1 2 463.583 4.507 40 30 JJEBLO Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000409294944 570194908 /nfs/dbraw/zinc/19/49/08/570194908.db2.gz CLCOPDYSVROWAH-UHFFFAOYSA-N 1 2 478.394 4.823 40 30 JJEBLO C[NH+]=C(Nc1cccc(C(F)(F)F)c1)S[C@H]1CC(=O)N(c2ccc(C)c(Cl)c2)C1=O ZINC000013372232 555392986 /nfs/dbraw/zinc/39/29/86/555392986.db2.gz WGGSKNRZUACCGH-INIZCTEOSA-N 1 2 455.889 4.939 40 30 JJEBLO N#Cc1cccc(CN2Cc3[nH]c[nH+]c3C[C@H]2c2nc(-c3ccc(OC(F)(F)F)cc3)no2)c1 ZINC000015675575 555933902 /nfs/dbraw/zinc/93/39/02/555933902.db2.gz RKLZRNHZHAAMMT-FQEVSTJZSA-N 1 2 466.423 4.530 40 30 biogenic,in-vitro JJEBLO O=[N+]([O-])c1cc(Cc2ccccc2Cl)cc(/C=N/c2ccc(N3CC[NH2+]CC3)cc2)c1O ZINC000019418468 556347876 /nfs/dbraw/zinc/34/78/76/556347876.db2.gz AYFOYPMCEXVOMI-JVWAILMASA-N 1 2 450.926 4.705 40 30 JJEBLO O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000095115629 569721908 /nfs/dbraw/zinc/72/19/08/569721908.db2.gz UPGMQAATHJHTFB-GOSISDBHSA-N 1 2 462.358 4.920 40 30 JJEBLO COc1ccc(/N=C2/Sc3nc4c(C)ccc(C)c4cc3CN2CC[NH+]2CCOCC2)c(OC)c1 ZINC000100459994 569761730 /nfs/dbraw/zinc/76/17/30/569761730.db2.gz CKMARRMNTQRKJR-BYYHNAKLSA-N 1 2 492.645 4.796 40 30 JJEBLO Cc1cc(N2CCCC2)ccc1/C=C1\SC(=Nc2ccccc2)N(CCC[NH+]2CCOCC2)C1=O ZINC000408960890 570085936 /nfs/dbraw/zinc/08/59/36/570085936.db2.gz PJUHSXYNZNPQAY-ZCHNHGOOSA-N 1 2 490.673 4.922 40 30 JJEBLO O=C1/C(=C/c2ccc(N3CCCC3)c(F)c2)SC(=Nc2ccccc2)N1CCC[NH+]1CCOCC1 ZINC000409108034 570130938 /nfs/dbraw/zinc/13/09/38/570130938.db2.gz UNZCIUGRCQCWDY-CJDIEULWSA-N 1 2 494.636 4.752 40 30 JJEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cc(Cl)cc(Cl)c1OC ZINC000261365948 570169185 /nfs/dbraw/zinc/16/91/85/570169185.db2.gz WLAHZVGYAQSEDX-NRFANRHFSA-O 1 2 490.392 4.644 40 30 JJEBLO COc1ccc(/N=C2/Sc3nc4cc(C)cc(C)c4cc3CN2CC[NH+]2CCOCC2)c(OC)c1 ZINC000013562170 555496225 /nfs/dbraw/zinc/49/62/25/555496225.db2.gz OSEMTBZFAUSVMB-ORIPQNMZSA-N 1 2 492.645 4.796 40 30 JJEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@H]2c1ccc2ccccc2c1 ZINC000261363111 570167875 /nfs/dbraw/zinc/16/78/75/570167875.db2.gz GCMLNQVAEXJISI-RUZDIDTESA-O 1 2 455.563 4.872 40 30 JJEBLO C=CCOc1ccc([C@H]2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SCCCCC)n[n+]32)cc1 ZINC000261363936 570168255 /nfs/dbraw/zinc/16/82/55/570168255.db2.gz IQEZHQUVPWOORM-VWLOTQADSA-O 1 2 477.610 4.897 40 30 JJEBLO CC1=Nc2ccccc2NC(=NC(=O)CN2CC[NH+](CCc3ccccc3)CC2)[C@H]1c1ccccc1 ZINC000023352600 556048228 /nfs/dbraw/zinc/04/82/28/556048228.db2.gz HWMIFMCZYWDOFK-GDLZYMKVSA-N 1 2 479.628 4.774 40 30 JJEBLO C[NH+]=C(Nc1cccc(C(F)(F)F)c1)S[C@@H]1CC(=O)N(c2ccc(C)c(Cl)c2)C1=O ZINC000018114247 556289200 /nfs/dbraw/zinc/28/92/00/556289200.db2.gz WGGSKNRZUACCGH-MRXNPFEDSA-N 1 2 455.889 4.939 40 30 JJEBLO CCOc1cccc(N2C(=O)C[C@H](SC(Nc3cc(Cl)cc(Cl)c3)=[NH+]C)C2=O)c1 ZINC000018192512 556301252 /nfs/dbraw/zinc/30/12/52/556301252.db2.gz ICWGYBIYGKSFIB-KRWDZBQOSA-N 1 2 452.363 4.664 40 30 JJEBLO O=C1NC(=O)[C@@]2(CCC/C2=[NH+]\c2ccc(Br)cc2)[C@H]2C=CN(Cc3ccccc3)C=C12 ZINC000104214640 569843258 /nfs/dbraw/zinc/84/32/58/569843258.db2.gz ZNQWKZGTBHOGBT-FAITXVDUSA-N 1 2 476.374 4.878 40 30 JJEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@@H]2c1c[nH]nc1-c1ccccc1 ZINC000261365301 570169073 /nfs/dbraw/zinc/16/90/73/570169073.db2.gz RGLQTLAMLXNIFB-FQEVSTJZSA-O 1 2 494.398 4.540 40 30 JJEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@H]2c1c[nH]nc1-c1ccccc1 ZINC000261365302 570169077 /nfs/dbraw/zinc/16/90/77/570169077.db2.gz RGLQTLAMLXNIFB-HXUWFJFHSA-O 1 2 494.398 4.540 40 30 JJEBLO CCN(CC)c1ccc(C=[NH+]Nc2nnc(SCC(=O)c3ccc(Br)cc3)[nH]2)cc1 ZINC000020608652 520883537 /nfs/dbraw/zinc/88/35/37/520883537.db2.gz BCBIDXJUTODOMB-YDZHTSKRSA-N 1 2 487.427 4.834 40 30 JJEBLO CC1=Nc2ccccc2NC(=NC(=O)CN2CC[NH+](CCc3ccccc3)CC2)[C@@H]1c1ccc(F)cc1 ZINC000023352602 556048214 /nfs/dbraw/zinc/04/82/14/556048214.db2.gz NENJLVZBJBUVJM-LJAQVGFWSA-N 1 2 497.618 4.913 40 30 JJEBLO O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(Cl)cc1Cl ZINC000095115630 569721860 /nfs/dbraw/zinc/72/18/60/569721860.db2.gz UPGMQAATHJHTFB-SFHVURJKSA-N 1 2 462.358 4.920 40 30 JJEBLO CCN(CC)C(=O)[C@H]1CCC[N@H+](CN2c3ccccc3/C(=N/c3cccc(C(F)(F)F)c3)C2=O)C1 ZINC000100187279 569754957 /nfs/dbraw/zinc/75/49/57/569754957.db2.gz SNFQSICXRFOXQJ-IGDUMRHHSA-N 1 2 486.538 4.711 40 30 JJEBLO CCN(CC)C(=O)[C@H]1CCC[N@@H+](CN2c3ccccc3/C(=N/c3cccc(C(F)(F)F)c3)C2=O)C1 ZINC000100187279 569754959 /nfs/dbraw/zinc/75/49/59/569754959.db2.gz SNFQSICXRFOXQJ-IGDUMRHHSA-N 1 2 486.538 4.711 40 30 JJEBLO CCOc1cccc(N2C(=O)C[C@@H](SC(Nc3cc(Cl)cc(Cl)c3)=[NH+]C)C2=O)c1 ZINC000100567316 569764888 /nfs/dbraw/zinc/76/48/88/569764888.db2.gz ICWGYBIYGKSFIB-QGZVFWFLSA-N 1 2 452.363 4.664 40 30 JJEBLO CC(=O)C1=CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)CC[NH+]5CCOCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118918516 569863396 /nfs/dbraw/zinc/86/33/96/569863396.db2.gz PXRDIEDWVBDAAX-LLPCUEEJSA-N 1 2 455.639 4.709 40 30 JJEBLO Cc1ccc(-n2ncc3c2nc[nH+]c3SCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1C ZINC000012643257 195072363 /nfs/dbraw/zinc/07/23/63/195072363.db2.gz GRTFJJYEBHSRHD-UHFFFAOYSA-N 1 2 474.615 4.975 40 30 JJEBLO COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCC[N@@H+]4Cc4cccc(C#N)c4)n3)cn2)cc1 ZINC000049155191 523747735 /nfs/dbraw/zinc/74/77/35/523747735.db2.gz QVGSGWSBDIOLFP-QHCPKHFHSA-N 1 2 480.528 4.601 40 30 biogenic,in-vitro JJEBLO COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCC[N@H+]4Cc4cccc(C#N)c4)n3)cn2)cc1 ZINC000049155191 523747742 /nfs/dbraw/zinc/74/77/42/523747742.db2.gz QVGSGWSBDIOLFP-QHCPKHFHSA-N 1 2 480.528 4.601 40 30 biogenic,in-vitro JJEBLO CCOC(=O)c1ccc(N=C2S/C(=C\c3cccn3-c3ccc([NH+](C)C)cc3)C(=O)N2C)cc1 ZINC000408959522 570085307 /nfs/dbraw/zinc/08/53/07/570085307.db2.gz AHZBUJLYJBGCIM-XMIRZNSJSA-N 1 2 474.586 4.954 40 30 JJEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@@H]2c1ccc2ccccc2c1 ZINC000261363112 570167842 /nfs/dbraw/zinc/16/78/42/570167842.db2.gz GCMLNQVAEXJISI-VWLOTQADSA-O 1 2 455.563 4.872 40 30 JJEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cc(Cl)cc(Cl)c1OC ZINC000261365949 570169202 /nfs/dbraw/zinc/16/92/02/570169202.db2.gz WLAHZVGYAQSEDX-OAQYLSRUSA-O 1 2 490.392 4.644 40 30 JJEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(Cl)cc1Cl ZINC000261366123 570169470 /nfs/dbraw/zinc/16/94/70/570169470.db2.gz XMDTWRMZZUHPCD-HXUWFJFHSA-O 1 2 460.366 4.635 40 30 JJEBLO CC(=O)Nc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NCCCO)n2)cc1 ZINC000329025201 570182231 /nfs/dbraw/zinc/18/22/31/570182231.db2.gz PEKAMZJUSBKPAP-UHFFFAOYSA-N 1 2 461.444 5.188 40 30 JJEBLO CC(=[NH+]Nc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)[nH]1)c1ccc(N)cc1 ZINC000058978757 195386818 /nfs/dbraw/zinc/38/68/18/195386818.db2.gz KNQCJJSXRSNHEN-YPXUMCKCSA-N 1 2 483.907 4.626 40 30 JJEBLO COc1ccc(/C(=[NH+]\c2ccc(C)cc2)N(C)c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000059102211 195387392 /nfs/dbraw/zinc/38/73/92/195387392.db2.gz PDNXGZLOBYVDDJ-GHVJWSGMSA-N 1 2 465.422 4.943 40 30 JJEBLO COc1ccc(/C(C)=N\OC(=O)c2sc3ccccc3c2Cl)cc1C[NH+]1CCOCC1 ZINC000031761595 556402939 /nfs/dbraw/zinc/40/29/39/556402939.db2.gz ZNMSXNPXZZDHRU-MYYYXRDXSA-N 1 2 458.967 4.977 40 30 JJEBLO CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCCc5c[nH+]c[nH]5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118918236 569863304 /nfs/dbraw/zinc/86/33/04/569863304.db2.gz QNQACIGXQHKRNE-CGXMCACTSA-N 1 2 480.653 4.609 40 30 JJEBLO CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCCc5c[nH]c[nH+]5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118918236 569863305 /nfs/dbraw/zinc/86/33/05/569863305.db2.gz QNQACIGXQHKRNE-CGXMCACTSA-N 1 2 480.653 4.609 40 30 JJEBLO CCOc1cc(Br)c(Br)c(/C=N/c2ccc(C[NH+]3CCOCC3)cc2)c1O ZINC000016688124 520649231 /nfs/dbraw/zinc/64/92/31/520649231.db2.gz GOYSTUDUTJVFCN-FSJBWODESA-N 1 2 498.215 4.899 40 30 JJEBLO N#Cc1cccc(NC(=O)N2Cc3[nH+]c[nH]c3C[C@H]2c2nc(-c3ccc4ccccc4c3)no2)c1 ZINC000015675950 555935412 /nfs/dbraw/zinc/93/54/12/555935412.db2.gz IFOCHSBNFBUVGU-QHCPKHFHSA-N 1 2 461.485 4.816 40 30 biogenic,in-vitro JJEBLO N#Cc1cccc(NC(=O)N2Cc3[nH]c[nH+]c3C[C@H]2c2nc(-c3ccc4ccccc4c3)no2)c1 ZINC000015675950 555935414 /nfs/dbraw/zinc/93/54/14/555935414.db2.gz IFOCHSBNFBUVGU-QHCPKHFHSA-N 1 2 461.485 4.816 40 30 biogenic,in-vitro JJEBLO CC1=Nc2ccccc2NC(=NC(=O)CN2CC[NH+](CCc3ccccc3)CC2)[C@@H]1c1ccccc1 ZINC000023352598 556048085 /nfs/dbraw/zinc/04/80/85/556048085.db2.gz HWMIFMCZYWDOFK-LJAQVGFWSA-N 1 2 479.628 4.774 40 30 JJEBLO CCCCCCCCCCCCn1c(C[N@@H+]2CCCC[C@H]2C)nc2c1c(=O)n(C)c(=O)n2C ZINC000101461932 569798526 /nfs/dbraw/zinc/79/85/26/569798526.db2.gz AQGMBKKANGTBOG-OAQYLSRUSA-N 1 2 459.679 4.729 40 30 JJEBLO CCCCCCCCCCCCn1c(C[N@H+]2CCCC[C@H]2C)nc2c1c(=O)n(C)c(=O)n2C ZINC000101461932 569798527 /nfs/dbraw/zinc/79/85/27/569798527.db2.gz AQGMBKKANGTBOG-OAQYLSRUSA-N 1 2 459.679 4.729 40 30 JJEBLO CN1C(=O)/C(=C/c2cccn2-c2ccc([NH+](C)C)cc2)S/C1=N/c1ccc(N2CCOCC2)cc1 ZINC000408928608 570079147 /nfs/dbraw/zinc/07/91/47/570079147.db2.gz FADMKFIWSFYPHW-SPENCLSHSA-N 1 2 487.629 4.614 40 30 JJEBLO COc1ccc(/C(C)=N\OC(=O)c2c(C)onc2-c2ccccc2Cl)cc1C[NH+]1CCOCC1 ZINC000031761598 556402888 /nfs/dbraw/zinc/40/28/88/556402888.db2.gz RWFOAHFPQQDTQL-YUMHPJSZSA-N 1 2 483.952 4.725 40 30 JJEBLO CCN(CC)C(=O)[C@@H]1CCC[N@H+](CN2c3ccccc3/C(=N/c3cccc(C(F)(F)F)c3)C2=O)C1 ZINC000100187275 569754983 /nfs/dbraw/zinc/75/49/83/569754983.db2.gz SNFQSICXRFOXQJ-ABWHMFLMSA-N 1 2 486.538 4.711 40 30 JJEBLO CCN(CC)C(=O)[C@@H]1CCC[N@@H+](CN2c3ccccc3/C(=N/c3cccc(C(F)(F)F)c3)C2=O)C1 ZINC000100187275 569754985 /nfs/dbraw/zinc/75/49/85/569754985.db2.gz SNFQSICXRFOXQJ-ABWHMFLMSA-N 1 2 486.538 4.711 40 30 JJEBLO C=CCOc1ccc([C@@H]2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SCCCCC)n[n+]32)cc1 ZINC000261363935 570168301 /nfs/dbraw/zinc/16/83/01/570168301.db2.gz IQEZHQUVPWOORM-RUZDIDTESA-O 1 2 477.610 4.897 40 30 JJEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(-c2ccc(F)cc2)o1 ZINC000261364803 570168799 /nfs/dbraw/zinc/16/87/99/570168799.db2.gz NVULCKPSTJLTHT-XMMPIXPASA-O 1 2 475.525 4.727 40 30 JJEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(Cl)cc1Cl ZINC000261366122 570169400 /nfs/dbraw/zinc/16/94/00/570169400.db2.gz XMDTWRMZZUHPCD-FQEVSTJZSA-O 1 2 460.366 4.635 40 30 JJEBLO