smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Clc1ccc2c(NN=Cc3ccc4c(c3)OCO4)cc[nH+]c2c1 ZINC000004854964 563513853 /nfs/dbraw/zinc/51/38/53/563513853.db2.gz BPBIPPQSKQHMNZ-AWQFTUOYSA-N 1 2 325.755 4.063 40 30 EIEBLO CN1c2ccccc2C(C)(C)C1=CC=[NH+]Nc1ccc([N+](=O)[O-])cc1 ZINC000004421774 564005145 /nfs/dbraw/zinc/00/51/45/564005145.db2.gz JDXDUQJTANXNCY-HWFDSFFDSA-N 1 2 336.395 4.304 40 30 EIEBLO COC(=O)c1ccc(C=NNc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000005163816 564005820 /nfs/dbraw/zinc/00/58/20/564005820.db2.gz CCKPFKJUHDBQIA-SRZZPIQSSA-N 1 2 339.782 4.121 40 30 EIEBLO N#Cc1cccc(Nc2cc(-c3ccccc3)[nH+]c(NC3CC3)n2)c1 ZINC000244372792 205111161 /nfs/dbraw/zinc/11/11/61/205111161.db2.gz XZVKPLVADLAXQQ-UHFFFAOYSA-N 1 2 327.391 4.333 40 30 EIEBLO Clc1cccc(/[NH+]=C(/c2ccccc2Cl)N2CCOCC2)c1 ZINC000013111750 207346747 /nfs/dbraw/zinc/34/67/47/207346747.db2.gz BNEBSDPGLUKPFK-JZJYNLBNSA-N 1 2 335.234 4.404 40 30 EIEBLO COC(=O)c1ccc(/N=C/c2cccn2-c2ccc([NH+](C)C)cc2)cc1 ZINC000408952804 257885564 /nfs/dbraw/zinc/88/55/64/257885564.db2.gz MYRJQOJNSFOOJZ-PXLXIMEGSA-N 1 2 347.418 4.081 40 30 EIEBLO Cc1ccc(NC(=O)O/[NH+]=C/c2ccc(N(C)C)cc2)cc1Cl ZINC000006585923 564081084 /nfs/dbraw/zinc/08/10/84/564081084.db2.gz YBXCCAVDYAYNAY-YBFXNURJSA-N 1 2 331.803 4.297 40 30 EIEBLO CC(=O)Nc1ccc(C=NNc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000005163804 564005840 /nfs/dbraw/zinc/00/58/40/564005840.db2.gz UJAIKHWGBWOPBR-SRZZPIQSSA-N 1 2 338.798 4.293 40 30 EIEBLO CC1=[NH+]c2ccccc2N(C)/C1=C\C1=CC(=O)c2ccccc2C1=O ZINC000104200861 204100071 /nfs/dbraw/zinc/10/00/71/204100071.db2.gz ASKZDYSPZDAJCJ-ODLFYWEKSA-N 1 2 328.371 4.118 40 30 EIEBLO O=[N+]([O-])c1ccc(N[NH+]=C(NCc2ccccc2)c2ccccc2)cc1 ZINC000005003205 527358209 /nfs/dbraw/zinc/35/82/09/527358209.db2.gz IURMCPDZJARRCO-UHFFFAOYSA-N 1 2 346.390 4.158 40 30 EIEBLO CC[C@@H](C)Nc1nc(Nc2ccc(NC(C)=O)cc2)cc(C2CC2)[nH+]1 ZINC000329038688 564071777 /nfs/dbraw/zinc/07/17/77/564071777.db2.gz RUVOFPMDMHKSDH-GFCCVEGCSA-N 1 2 339.443 4.338 40 30 EIEBLO CCN(CC)c1ccc(C=[NH+]Nc2ccc(C(F)(F)F)cn2)cc1 ZINC000006297127 564129772 /nfs/dbraw/zinc/12/97/72/564129772.db2.gz ACQFLBIDLKXUAL-SSDVNMTOSA-N 1 2 336.361 4.393 40 30 EIEBLO CC(=O)Nc1ccc(/N=C/c2cccn2-c2ccc([NH+](C)C)cc2)cc1 ZINC000004748961 563510017 /nfs/dbraw/zinc/51/00/17/563510017.db2.gz XZWVUNKWIPTFQI-PXLXIMEGSA-N 1 2 346.434 4.252 40 30 EIEBLO CC(=O)c1ccc(N=Cc2cccn2-c2ccc([NH+](C)C)cc2)cc1 ZINC000408850780 564007620 /nfs/dbraw/zinc/00/76/20/564007620.db2.gz RBQJEENQGSJDRG-PXLXIMEGSA-N 1 2 331.419 4.497 40 30 EIEBLO Cc1cc(C(F)(F)F)nc(SCc2cn3ccccc3[nH+]2)c1C#N ZINC000032117735 202221099 /nfs/dbraw/zinc/22/10/99/202221099.db2.gz VPYBMJJZMYCCTO-UHFFFAOYSA-N 1 2 348.353 4.221 40 30 EIEBLO O=[N+]([O-])c1ccc(C=NNc2cc[nH+]c3cc(Cl)ccc23)s1 ZINC000005327883 563526836 /nfs/dbraw/zinc/52/68/36/563526836.db2.gz RQMTZQLCEIQOAB-IUXPMGMMSA-N 1 2 332.772 4.304 40 30 EIEBLO CC(C)(C#N)NC1CCC(CC2CCC([NH2+]C(C)(C)C#N)CC2)CC1 ZINC000255190787 564053941 /nfs/dbraw/zinc/05/39/41/564053941.db2.gz ZKGNJKUSAZNARM-UHFFFAOYSA-N 1 2 344.547 4.278 40 30 EIEBLO N#Cc1ccccc1Nc1cc(-c2ccccc2)[nH+]c(NC2CC2)n1 ZINC000244015815 205103867 /nfs/dbraw/zinc/10/38/67/205103867.db2.gz SNNKMMRMEHUVOQ-UHFFFAOYSA-N 1 2 327.391 4.333 40 30 EIEBLO C[C@@H](CN=Nc1nncn1[NH+]=C[C@@H](C)c1ccccc1)c1ccccc1 ZINC000005515403 526235463 /nfs/dbraw/zinc/23/54/63/526235463.db2.gz DAWQNEJZRBSNSB-YVRURKOCSA-N 1 2 346.438 4.117 40 30 EIEBLO FC(F)(F)c1ccc(N[NH+]=Cc2ccc(N3CCCC3)cc2)nc1 ZINC000408961016 564008302 /nfs/dbraw/zinc/00/83/02/564008302.db2.gz PUARQYGREWNISM-JJFYIABZSA-N 1 2 334.345 4.147 40 30 EIEBLO Cc1cc(N2CCCC2)c(F)cc1C=[NH+]Nc1ccc([N+](=O)[O-])cc1 ZINC000107756443 564130009 /nfs/dbraw/zinc/13/00/09/564130009.db2.gz QQDDSAYAZZZIFU-UDWIEESQSA-N 1 2 342.374 4.089 40 30 EIEBLO Cc1cc(N2CCCC2)ccc1C=[NH+]Nc1ccc(C(F)(F)F)cn1 ZINC000408961411 564008313 /nfs/dbraw/zinc/00/83/13/564008313.db2.gz SROCPGWJAGXEEU-KSEXSDGBSA-N 1 2 348.372 4.455 40 30 EIEBLO CCOC(=O)c1c(-c2ccccc2Cl)csc1/[NH+]=C/N(C)C ZINC000005752979 564032977 /nfs/dbraw/zinc/03/29/77/564032977.db2.gz QZKAZGAUEVIGCC-VCHYOVAHSA-N 1 2 336.844 4.467 40 30 EIEBLO O=[N+]([O-])c1cccc(C=NNc2cc[nH+]c3cc(Cl)ccc23)c1 ZINC000004854965 210302384 /nfs/dbraw/zinc/30/23/84/210302384.db2.gz KROXZKBRXMLBEI-VXLYETTFSA-N 1 2 326.743 4.242 40 30 EIEBLO CC(=O)c1cccc(N=Cc2cccn2-c2ccc([NH+](C)C)cc2)c1 ZINC000408955993 564008260 /nfs/dbraw/zinc/00/82/60/564008260.db2.gz ZKEZUACRVKKBBI-PXLXIMEGSA-N 1 2 331.419 4.497 40 30 EIEBLO COC(=O)c1ccccc1/N=C\c1cccn1-c1ccc([NH+](C)C)cc1 ZINC000408955550 564008286 /nfs/dbraw/zinc/00/82/86/564008286.db2.gz XOWRBGUJILHUBO-JCMHNJIXSA-N 1 2 347.418 4.081 40 30 EIEBLO C[C@H](C=[NH+]n1cnnc1N=NC[C@@H](C)c1ccccc1)c1ccccc1 ZINC000005531322 525918413 /nfs/dbraw/zinc/91/84/13/525918413.db2.gz DAWQNEJZRBSNSB-YZVQEFFZSA-N 1 2 346.438 4.117 40 30 EIEBLO C[C@@H](C=[NH+]n1cnnc1N=NC[C@H](C)c1ccccc1)c1ccccc1 ZINC000005515404 526235204 /nfs/dbraw/zinc/23/52/04/526235204.db2.gz DAWQNEJZRBSNSB-YVRFCEFRSA-N 1 2 346.438 4.117 40 30 EIEBLO O=C(CCC1CCCCC1)/N=C1\[NH+]=C2N=CC=CN2Cc2ccccc21 ZINC000102943047 219242280 /nfs/dbraw/zinc/24/22/80/219242280.db2.gz BCURRLOFJHHKFB-ATJXCDBQSA-N 1 2 348.450 4.090 40 30 EIEBLO N#Cc1ccccc1CO/[NH+]=C/c1ccc(N2CCCCC2)cc1F ZINC000408597364 257894623 /nfs/dbraw/zinc/89/46/23/257894623.db2.gz YOJPKEGEYDSEFG-OEAKJJBVSA-N 1 2 337.398 4.238 40 30 EIEBLO CCN(CC)c1ccc(C=[NH+]Nc2nc3ccccc3n2CC)cc1 ZINC000408692075 563572453 /nfs/dbraw/zinc/57/24/53/563572453.db2.gz CUZCAVLDHSGYEW-RCCKNPSSSA-N 1 2 335.455 4.348 40 30 EIEBLO Clc1ccc(/C=N\N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000015986545 563801652 /nfs/dbraw/zinc/80/16/52/563801652.db2.gz VAEYKRLNDAXEIH-BKUYFWCQSA-N 1 2 348.277 4.145 40 30 EIEBLO O=C(/N=C1/[NH+]=C2C=CC=CN2Cc2ccccc21)c1ccccc1Cl ZINC000013303064 564019753 /nfs/dbraw/zinc/01/97/53/564019753.db2.gz NLSQBLPSANHUBQ-FCDQGJHFSA-N 1 2 347.805 4.225 40 30 EIEBLO C=CCn1cc(C[N@H+](Cc2cccs2)Cc2cccnc2)c(C)n1 ZINC000013569750 564020201 /nfs/dbraw/zinc/02/02/01/564020201.db2.gz XROCRROYOKDXSS-UHFFFAOYSA-N 1 2 338.480 4.036 40 30 EIEBLO C=CCn1cc(C[N@@H+](Cc2cccs2)Cc2cccnc2)c(C)n1 ZINC000013569750 564020202 /nfs/dbraw/zinc/02/02/02/564020202.db2.gz XROCRROYOKDXSS-UHFFFAOYSA-N 1 2 338.480 4.036 40 30 EIEBLO COc1ccc(C=NNc2cc[nH+]c3cc(Cl)ccc23)cc1OC ZINC000033926592 564050226 /nfs/dbraw/zinc/05/02/26/564050226.db2.gz OFGHMRJNOMPCMP-NHDPSOOVSA-N 1 2 341.798 4.351 40 30 EIEBLO CCNc1nc(Nc2ccc(NC(C)=O)cc2)cc(-c2ccccc2)[nH+]1 ZINC000329010151 564071519 /nfs/dbraw/zinc/07/15/19/564071519.db2.gz LZPIGFDJBWRQRZ-UHFFFAOYSA-N 1 2 347.422 4.349 40 30 EIEBLO CC(=NNc1ccc2ccccc2n1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000020986143 212194504 /nfs/dbraw/zinc/19/45/04/212194504.db2.gz OSXZXPTVXKFBBG-HZHRSRAPSA-N 1 2 327.391 4.257 40 30 EIEBLO C[NH+](C)c1ccc(NC=CC(=O)c2cccc(Br)c2)cc1 ZINC000409056695 564009268 /nfs/dbraw/zinc/00/92/68/564009268.db2.gz SSDMMAQMXLHAGH-ZHACJKMWSA-N 1 2 345.240 4.324 40 30 EIEBLO Clc1cccc(/C=N\N2CC[NH+](Cc3ccccc3Cl)CC2)c1 ZINC000019771745 212062970 /nfs/dbraw/zinc/06/29/70/212062970.db2.gz JPMDCIVQXOUOON-BKUYFWCQSA-N 1 2 348.277 4.145 40 30 EIEBLO COc1ccc(C/N=C\c2cccn2-c2ccc([NH+](C)C)cc2)cc1 ZINC000408949642 257885793 /nfs/dbraw/zinc/88/57/93/257885793.db2.gz BRVSEMORRYOLAH-JWGURIENSA-N 1 2 333.435 4.171 40 30 EIEBLO C(=N/N1CCCCCC1)\c1ccc(/C=[NH+]/N2CCCCCC2)cc1 ZINC000001574985 563393503 /nfs/dbraw/zinc/39/35/03/563393503.db2.gz ANQWTYGPWQLCOZ-KSTNYAOJSA-N 1 2 326.488 4.106 40 30 EIEBLO C(=N\N1CCCCCC1)\c1ccc(/C=[NH+]\N2CCCCCC2)cc1 ZINC000031666731 563912861 /nfs/dbraw/zinc/91/28/61/563912861.db2.gz ANQWTYGPWQLCOZ-SVJWQLCWSA-N 1 2 326.488 4.106 40 30 EIEBLO C(=N/N1CCCCCC1)\c1ccc(/C=[NH+]\N2CCCCCC2)cc1 ZINC000031666733 563912863 /nfs/dbraw/zinc/91/28/63/563912863.db2.gz ANQWTYGPWQLCOZ-QGFZOGOGSA-N 1 2 326.488 4.106 40 30 EIEBLO C(=[NH+]/N1CCCCCC1)\c1ccc(/C=N\N2CCCCCC2)cc1 ZINC000031666733 563912864 /nfs/dbraw/zinc/91/28/64/563912864.db2.gz ANQWTYGPWQLCOZ-QGFZOGOGSA-N 1 2 326.488 4.106 40 30 EIEBLO CN(C)c1ccc(/N=C\c2cccn2-c2ccc([NH+](C)C)cc2)cc1 ZINC000408955565 564008289 /nfs/dbraw/zinc/00/82/89/564008289.db2.gz XRTBYGKHAHNUKQ-JWGURIENSA-N 1 2 332.451 4.360 40 30 EIEBLO CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1/[NH+]=C/N(C)C ZINC000007779513 564034497 /nfs/dbraw/zinc/03/44/97/564034497.db2.gz SITAORDGMWOECX-YBFXNURJSA-N 1 2 330.453 4.430 40 30 EIEBLO O=[N+]([O-])c1ccc(N[NH+]=Cc2ccc(N3CCCCCC3)o2)cc1 ZINC000408908471 564007962 /nfs/dbraw/zinc/00/79/62/564007962.db2.gz CTPOFZAWSAFVBA-AQTBWJFISA-N 1 2 328.372 4.014 40 30 EIEBLO C[NH+](C)c1ccc(-n2cccc2/C=N\c2ccc([N+](=O)[O-])cc2)cc1 ZINC000408950455 564008208 /nfs/dbraw/zinc/00/82/08/564008208.db2.gz FELIOKMGBXUCGW-ZHZULCJRSA-N 1 2 334.379 4.202 40 30 EIEBLO Cc1cc(C)c(C#N)c(SCc2cn3cc(Cl)ccc3[nH+]2)n1 ZINC000002479383 564017843 /nfs/dbraw/zinc/01/78/43/564017843.db2.gz VHJNOICHZULRJZ-UHFFFAOYSA-N 1 2 328.828 4.164 40 30 EIEBLO Cc1cccc(/N=C2\c3ccccc3N(C[NH+]3CCCCC3)C2=O)c1C ZINC000003067862 209959774 /nfs/dbraw/zinc/95/97/74/209959774.db2.gz JXDGUWDQEAWGRS-XTQSDGFTSA-N 1 2 347.462 4.214 40 30 EIEBLO O=[N+]([O-])c1ccccc1C=NNc1cc[nH+]c2cc(Cl)ccc12 ZINC000004854968 210302039 /nfs/dbraw/zinc/30/20/39/210302039.db2.gz UPFMMZSJYLILCT-VXLYETTFSA-N 1 2 326.743 4.242 40 30 EIEBLO C[NH+](C)c1ccc(-n2cccc2/C=N\c2ccc3c(c2)OCO3)cc1 ZINC000101800540 219165567 /nfs/dbraw/zinc/16/55/67/219165567.db2.gz NIRNYNGGMAYAIT-BKUYFWCQSA-N 1 2 333.391 4.023 40 30 EIEBLO O=C(/N=C1\[NH+]=C2C=CC=CN2Cc2ccccc21)c1ccccc1Cl ZINC000102945344 219242202 /nfs/dbraw/zinc/24/22/02/219242202.db2.gz NLSQBLPSANHUBQ-NMWGTECJSA-N 1 2 347.805 4.225 40 30 EIEBLO CCC/N=C/c1cc(Cc2ccc(O)c(/C=[NH+]/CCC)c2)ccc1O ZINC000018010865 563847121 /nfs/dbraw/zinc/84/71/21/563847121.db2.gz UCQKDEGUCMGLEC-HOFJZWJUSA-N 1 2 338.451 4.346 40 30 EIEBLO C[NH+](C)c1ccc(-n2cccc2/C=N\c2cccc([N+](=O)[O-])c2)cc1 ZINC000408950485 564008198 /nfs/dbraw/zinc/00/81/98/564008198.db2.gz FMFPRPLJVKYLDL-ZHZULCJRSA-N 1 2 334.379 4.202 40 30 EIEBLO COCCN1Cc2cc3cc(C)ccc3nc2S/C1=[NH+]/CC(C)C ZINC000004858681 210303288 /nfs/dbraw/zinc/30/32/88/210303288.db2.gz XRUXPVUVOLUWFI-FMQUCBEESA-N 1 2 343.496 4.109 40 30 EIEBLO Brc1cc(C=[NH+]Nc2ccccc2)oc1N1CCCC1 ZINC000408852284 564007585 /nfs/dbraw/zinc/00/75/85/564007585.db2.gz RRABVMDJMYVINF-GZTJUZNOSA-N 1 2 334.217 4.088 40 30 EIEBLO CC[C@H](C)Nc1nc(Nc2ccc(NC(C)=O)cc2)cc(C2CC2)[nH+]1 ZINC000329038689 564071790 /nfs/dbraw/zinc/07/17/90/564071790.db2.gz RUVOFPMDMHKSDH-LBPRGKRZSA-N 1 2 339.443 4.338 40 30 EIEBLO CC[NH+](CC)c1c(N)cc(C#N)n1Cc1ccc(Cl)cc1Cl ZINC000225864236 242066353 /nfs/dbraw/zinc/06/63/53/242066353.db2.gz RSAPAQKCBSDZFW-UHFFFAOYSA-N 1 2 337.254 4.143 40 30 EIEBLO O=[N+]([O-])c1ccc(C=NNc2cc[nH+]c3cc(Cl)ccc23)s1 ZINC000005945633 563554967 /nfs/dbraw/zinc/55/49/67/563554967.db2.gz RQMTZQLCEIQOAB-CAOOACKPSA-N 1 2 332.772 4.304 40 30 EIEBLO COC(=O)c1cccc(/N=C\c2cccn2-c2ccc([NH+](C)C)cc2)c1 ZINC000408849810 564007598 /nfs/dbraw/zinc/00/75/98/564007598.db2.gz ZGBBXIOBXHUDOA-JCMHNJIXSA-N 1 2 347.418 4.081 40 30 EIEBLO C[C@@H](C=[NH+]n1cnnc1N=NC[C@@H](C)c1ccccc1)c1ccccc1 ZINC000005531329 526235819 /nfs/dbraw/zinc/23/58/19/526235819.db2.gz DAWQNEJZRBSNSB-UTALHTKASA-N 1 2 346.438 4.117 40 30 EIEBLO NC(=S)N/[NH+]=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1 ZINC000006276855 563563699 /nfs/dbraw/zinc/56/36/99/563563699.db2.gz BMMHXNUSOZQTDA-PXLXIMEGSA-N 1 2 346.459 4.324 40 30 EIEBLO CC1=[NH+]c2ccccc2N(C)/C1=C/C1=CC(=O)c2ccccc2C1=O ZINC000031759908 563912992 /nfs/dbraw/zinc/91/29/92/563912992.db2.gz ASKZDYSPZDAJCJ-YBFXNURJSA-N 1 2 328.371 4.118 40 30 EIEBLO Cc1[nH]c2ccc(N=Cc3cc(Br)ccc3O)cc2[nH+]1 ZINC000059843785 563949473 /nfs/dbraw/zinc/94/94/73/563949473.db2.gz LQIZOFXRZDDRQS-CAOOACKPSA-N 1 2 330.185 4.090 40 30 EIEBLO