smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)c1ccc(-n2cccc2/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)cc1 ZINC000408949305 560657224 /nfs/dbraw/zinc/65/72/24/560657224.db2.gz ARXAPOPWQSHSKE-HMMYKYKNSA-N 1 2 416.506 3.375 40 10 HGCBLO CC(NCCSCc1[nH]c[nH+]c1C)=C1C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1C ZINC000017089912 560864811 /nfs/dbraw/zinc/86/48/11/560864811.db2.gz DEOMCXYIJGGLOL-AQTBWJFISA-N 1 2 414.491 3.146 40 10 HGCBLO COc1ccc(N2CC[NH+]([C@@H](c3nnnn3Cc3ccccc3)C(C)C)CC2)cc1 ZINC000057670666 568494907 /nfs/dbraw/zinc/49/49/07/568494907.db2.gz QKBMXYVHIZHFAG-JOCHJYFZSA-N 1 2 406.534 3.249 40 10 HGCBLO COc1ccc(N2CC[NH+]([C@@H](CC(C)C)c3nnnn3Cc3ccco3)CC2)cc1 ZINC000057671294 568495139 /nfs/dbraw/zinc/49/51/39/568495139.db2.gz SBIPCUNAZUAOHJ-NRFANRHFSA-N 1 2 410.522 3.232 40 10 HGCBLO O=C1C(=CNCCc2c[nH]c[nH+]2)C(C(F)(F)F)=NN1c1nc2ccccc2s1 ZINC000008769350 557806596 /nfs/dbraw/zinc/80/65/96/557806596.db2.gz QJOAAKZGKSIITQ-FLIBITNWSA-N 1 2 406.393 3.001 40 10 HGCBLO O=C1C(=CNCCc2c[nH+]c[nH]2)C(C(F)(F)F)=NN1c1nc2ccccc2s1 ZINC000008769350 557806598 /nfs/dbraw/zinc/80/65/98/557806598.db2.gz QJOAAKZGKSIITQ-FLIBITNWSA-N 1 2 406.393 3.001 40 10 HGCBLO CN(C)c1ccc([C@@H](c2nnnn2C(C)(C)C)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000020139421 522246125 /nfs/dbraw/zinc/24/61/25/522246125.db2.gz YTFVEVHYZKXMHK-QFIPXVFZSA-N 1 2 419.577 3.406 40 10 HGCBLO CC[NH+](CC)CC(=O)Nc1cccc2c1C(=O)c1c(O)c3ccccc3c(O)c1C2=O ZINC000005105416 557636760 /nfs/dbraw/zinc/63/67/60/557636760.db2.gz WYOPNCPSADKLRD-UHFFFAOYSA-N 1 2 418.449 3.307 40 10 HGCBLO Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c(C)n1-c1cc[nH+]cc1 ZINC000408964342 560658863 /nfs/dbraw/zinc/65/88/63/560658863.db2.gz QXMYECGTUHAQIM-DEDYPNTBSA-N 1 2 400.438 3.464 40 10 HGCBLO COc1ccc(N2CC[NH+]([C@H](c3nnnn3C(C)(C)C)c3ccccc3)CC2)cc1 ZINC000020139235 560880947 /nfs/dbraw/zinc/88/09/47/560880947.db2.gz RWTMIMOBLIBHLD-NRFANRHFSA-N 1 2 406.534 3.348 40 10 HGCBLO O=C1N=C(N2CC[NH+](Cc3ccccc3)CC2)S/C1=C\c1ccc([N+](=O)[O-])cc1 ZINC000019842250 558294362 /nfs/dbraw/zinc/29/43/62/558294362.db2.gz ZBJWIOWTZOZXHO-RGEXLXHISA-N 1 2 408.483 3.383 40 10 HGCBLO O=c1[nH]c(-c2ccccn2)nc2c1CC[N@@H+](Cc1ccc(N3CCCC3)c(F)c1)C2 ZINC000012120693 558330574 /nfs/dbraw/zinc/33/05/74/558330574.db2.gz VBFZFYBKCRNSAS-UHFFFAOYSA-N 1 2 405.477 3.130 40 10 HGCBLO O=c1[nH]c(-c2ccccn2)nc2c1CC[N@H+](Cc1ccc(N3CCCC3)c(F)c1)C2 ZINC000012120693 558330577 /nfs/dbraw/zinc/33/05/77/558330577.db2.gz VBFZFYBKCRNSAS-UHFFFAOYSA-N 1 2 405.477 3.130 40 10 HGCBLO COc1ccc(N2CC[NH+]([C@@H](c3nnnn3CCc3ccccc3)C(C)C)CC2)cc1 ZINC000057671873 558889703 /nfs/dbraw/zinc/88/97/03/558889703.db2.gz OYLYCFUSDUNROE-HSZRJFAPSA-N 1 2 420.561 3.444 40 10 HGCBLO CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000057670959 568494964 /nfs/dbraw/zinc/49/49/64/568494964.db2.gz URRKRBNIMXJRKB-QFIPXVFZSA-N 1 2 422.533 3.012 40 10 HGCBLO COc1ccc(N2CC[NH+]([C@@H](c3nnnn3Cc3cccs3)C(C)C)CC2)cc1 ZINC000057671572 568495271 /nfs/dbraw/zinc/49/52/71/568495271.db2.gz ACEGZHJSQKERPU-HXUWFJFHSA-N 1 2 412.563 3.311 40 10 HGCBLO C[NH+](C)c1ccc(-n2cccc2/C=C2/C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1 ZINC000009265006 132337960 /nfs/dbraw/zinc/33/79/60/132337960.db2.gz JALDXYGRCHIKQP-ZHZULCJRSA-N 1 2 418.428 3.349 40 10 HGCBLO CCN(CC)c1ccc(C[N@@H+]2CCc3c(nc(-c4ccccn4)[nH]c3=O)C2)c(OC)c1 ZINC000072336792 558937461 /nfs/dbraw/zinc/93/74/61/558937461.db2.gz LVXVHNVFSORXBY-UHFFFAOYSA-N 1 2 419.529 3.245 40 10 HGCBLO CCN(CC)c1ccc(C[N@H+]2CCc3c(nc(-c4ccccn4)[nH]c3=O)C2)c(OC)c1 ZINC000072336792 558937463 /nfs/dbraw/zinc/93/74/63/558937463.db2.gz LVXVHNVFSORXBY-UHFFFAOYSA-N 1 2 419.529 3.245 40 10 HGCBLO CCCC[C@H](c1nnnn1Cc1ccco1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000057671228 568495113 /nfs/dbraw/zinc/49/51/13/568495113.db2.gz JBWLGZOITTUXCR-OAQYLSRUSA-N 1 2 410.522 3.377 40 10 HGCBLO CN(C)c1ccc(CN2Cc3[nH]c[nH+]c3C[C@H]2c2nc(-c3ccncc3)no2)cc1 ZINC000015675636 291235406 /nfs/dbraw/zinc/23/54/06/291235406.db2.gz MCBRRAWFJYTGOS-FQEVSTJZSA-N 1 2 401.474 3.220 40 10 biogenic,in-vitro HGCBLO CC(C)(C)c1cc2nc3c(c(=O)n2[nH]1)C[N@H+](Cc1ccc(N2CCOCC2)cc1)CC3 ZINC000012142905 132354835 /nfs/dbraw/zinc/35/48/35/132354835.db2.gz DVKXUIXLJZUDMG-UHFFFAOYSA-N 1 2 421.545 3.127 40 10 HGCBLO CC(C)(C)c1cc2nc3c(c(=O)n2[nH]1)C[N@@H+](Cc1ccc(N2CCOCC2)cc1)CC3 ZINC000012142905 132354837 /nfs/dbraw/zinc/35/48/37/132354837.db2.gz DVKXUIXLJZUDMG-UHFFFAOYSA-N 1 2 421.545 3.127 40 10 HGCBLO COC(=O)C=C1[NH2+]N(c2ccc(F)cc2)C([O-])=C1C(C)=[NH+]Cc1ccccc1OC ZINC000017088832 560863844 /nfs/dbraw/zinc/86/38/44/560863844.db2.gz ZGXFPEITSJJURM-STZFKDTASA-N 1 2 411.433 3.164 40 10 HGCBLO CCC[C@@H](c1nnnn1Cc1cccs1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000057671519 568495296 /nfs/dbraw/zinc/49/52/96/568495296.db2.gz STWVACAKWMMBGP-FQEVSTJZSA-N 1 2 412.563 3.455 40 10 HGCBLO CCN(CC)c1ccc(C[N@@H+]2CCc3c(nc(-c4cccnc4)[nH]c3=O)C2)c(OC)c1 ZINC000072336821 558937467 /nfs/dbraw/zinc/93/74/67/558937467.db2.gz KTIKWFYCCMDVTG-UHFFFAOYSA-N 1 2 419.529 3.245 40 10 HGCBLO CCN(CC)c1ccc(C[N@H+]2CCc3c(nc(-c4cccnc4)[nH]c3=O)C2)c(OC)c1 ZINC000072336821 558937468 /nfs/dbraw/zinc/93/74/68/558937468.db2.gz KTIKWFYCCMDVTG-UHFFFAOYSA-N 1 2 419.529 3.245 40 10 HGCBLO COC(=O)C=C1[NH2+]N(c2ccc(F)cc2)C([O-])=C1C(C)=[NH+]CCc1cccs1 ZINC000017082186 560862045 /nfs/dbraw/zinc/86/20/45/560862045.db2.gz UEQWZNPOWQOITG-UYRXBGFRSA-N 1 2 401.463 3.259 40 10 HGCBLO COC(=O)C=C1[NH2+]N(c2ccc(OC)cc2)C([O-])=C1C(C)=[NH+]Cc1ccc(F)cc1 ZINC000017088833 560863817 /nfs/dbraw/zinc/86/38/17/560863817.db2.gz GTNKVFUQZBGNKG-STZFKDTASA-N 1 2 411.433 3.164 40 10 HGCBLO CCOc1ccc(OCC)c(NC(=O)C[NH+]2CCN(c3ccc(OC)cc3)CC2)c1 ZINC000057711645 568496024 /nfs/dbraw/zinc/49/60/24/568496024.db2.gz BTSOUIULKYWZRA-UHFFFAOYSA-N 1 2 413.518 3.253 40 10 HGCBLO CC[C@H](c1nnnn1CCc1ccccc1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000057671836 568493668 /nfs/dbraw/zinc/49/36/68/568493668.db2.gz TXIWRHHYCIURDQ-JOCHJYFZSA-N 1 2 406.534 3.198 40 10 HGCBLO COC(=O)C=C1[NH2+]N(c2ccc(F)cc2)C([O-])=C1C(C)=[NH+]Cc1ccc(OC)cc1 ZINC000017088834 560863851 /nfs/dbraw/zinc/86/38/51/560863851.db2.gz MKCFKKMJWPXYSS-STZFKDTASA-N 1 2 411.433 3.164 40 10 HGCBLO CC[C@H](c1nnnn1Cc1ccc(OC)cc1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000057670964 568494945 /nfs/dbraw/zinc/49/49/45/568494945.db2.gz URRKRBNIMXJRKB-JOCHJYFZSA-N 1 2 422.533 3.012 40 10 HGCBLO CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@@H]1c1ccc(N(C)C)cc1 ZINC000261365259 569413723 /nfs/dbraw/zinc/41/37/23/569413723.db2.gz QZAYYHJNKPCYMW-OAQYLSRUSA-O 1 2 422.534 3.228 40 10 HGCBLO COc1ccc(N2CC[NH+]([C@H](CC(C)C)c3nnnn3Cc3ccco3)CC2)cc1 ZINC000057671297 568495107 /nfs/dbraw/zinc/49/51/07/568495107.db2.gz SBIPCUNAZUAOHJ-OAQYLSRUSA-N 1 2 410.522 3.232 40 10 HGCBLO C[NH+](C)c1ccc(-n2cccc2/C=C2/C(=O)NC(=O)N(C3CCCCC3)C2=O)cc1 ZINC000015013878 558701219 /nfs/dbraw/zinc/70/12/19/558701219.db2.gz IAYKRFYGTQIKGO-HKWRFOASSA-N 1 2 406.486 3.338 40 10 HGCBLO CCN1CCCc2cc(C[N@@H+]3CCc4c(nc(-c5ccccn5)[nH]c4=O)C3)ccc21 ZINC000072336796 558937328 /nfs/dbraw/zinc/93/73/28/558937328.db2.gz RVHSVSFSGHJPTR-UHFFFAOYSA-N 1 2 401.514 3.163 40 10 HGCBLO CCN1CCCc2cc(C[N@H+]3CCc4c(nc(-c5ccccn5)[nH]c4=O)C3)ccc21 ZINC000072336796 558937329 /nfs/dbraw/zinc/93/73/29/558937329.db2.gz RVHSVSFSGHJPTR-UHFFFAOYSA-N 1 2 401.514 3.163 40 10 HGCBLO O=c1[nH]c(N2CCCCC2)nc2c1CC[N@@H+](Cc1ccc(N3CCCC3)c(F)c1)C2 ZINC000072389551 558969973 /nfs/dbraw/zinc/96/99/73/558969973.db2.gz FEJYUHUPXHOCOL-UHFFFAOYSA-N 1 2 411.525 3.470 40 10 HGCBLO O=c1[nH]c(N2CCCCC2)nc2c1CC[N@H+](Cc1ccc(N3CCCC3)c(F)c1)C2 ZINC000072389551 558969975 /nfs/dbraw/zinc/96/99/75/558969975.db2.gz FEJYUHUPXHOCOL-UHFFFAOYSA-N 1 2 411.525 3.470 40 10 HGCBLO CCC[C@H](c1nnnn1Cc1cccs1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000057671526 568495299 /nfs/dbraw/zinc/49/52/99/568495299.db2.gz STWVACAKWMMBGP-HXUWFJFHSA-N 1 2 412.563 3.455 40 10 HGCBLO CCC[C@@H](c1nnnn1Cc1ccccc1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000057670627 568494755 /nfs/dbraw/zinc/49/47/55/568494755.db2.gz YIKDBBLMZVGMIN-QFIPXVFZSA-N 1 2 406.534 3.393 40 10 HGCBLO C[NH+](C)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(F)c(Cl)c3)C2=O)cc1 ZINC000408551553 557423264 /nfs/dbraw/zinc/42/32/64/557423264.db2.gz NIIUSFMIKPQSBK-UVTDQMKNSA-N 1 2 418.881 3.289 40 10 HGCBLO CCn1c2ccccc2[nH+]c1N1CCC(C(=O)NCCc2ccc(O)c(O)c2)CC1 ZINC000012116415 558328508 /nfs/dbraw/zinc/32/85/08/558328508.db2.gz AYXUQIQSSKHINK-UHFFFAOYSA-N 1 2 408.502 3.043 40 10 HGCBLO Cc1cccc(N2C(=O)C(=Cc3ccc(N4CC[NH+](C)CC4)o3)C(=O)NC2=S)c1C ZINC000017094029 559122807 /nfs/dbraw/zinc/12/28/07/559122807.db2.gz XMQGPEYYULCPDH-LGMDPLHJSA-N 1 2 424.526 3.320 40 10 HGCBLO C[NH+](C)c1ccc(-n2cccc2/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000004748935 132287283 /nfs/dbraw/zinc/28/72/83/132287283.db2.gz HWSGTAWEMRUFEX-XSFVSMFZSA-N 1 2 418.428 3.349 40 10 HGCBLO COc1ccc2[nH]c(C[C@H]3C[N@H+](Cc4ccccc4O)CC[C@H]3CC(=O)[O-])[nH+]c2c1 ZINC000514288402 560034979 /nfs/dbraw/zinc/03/49/79/560034979.db2.gz CRPDPOPXDWPWKX-RDJZCZTQSA-N 1 2 409.486 3.433 40 10 biogenic,in-vitro HGCBLO COc1ccc2[nH]c(C[C@H]3C[N@@H+](Cc4ccccc4O)CC[C@H]3CC(=O)[O-])[nH+]c2c1 ZINC000514288402 560034981 /nfs/dbraw/zinc/03/49/81/560034981.db2.gz CRPDPOPXDWPWKX-RDJZCZTQSA-N 1 2 409.486 3.433 40 10 biogenic,in-vitro HGCBLO COc1ccc(N2CC[NH+]([C@H](c3nnnn3Cc3ccccc3)C(C)C)CC2)cc1 ZINC000057670664 568494872 /nfs/dbraw/zinc/49/48/72/568494872.db2.gz QKBMXYVHIZHFAG-QFIPXVFZSA-N 1 2 406.534 3.249 40 10 HGCBLO COc1ccc(N2CC[NH+]([C@H](c3nnnn3CCc3ccccc3)C(C)C)CC2)cc1 ZINC000057671872 558889736 /nfs/dbraw/zinc/88/97/36/558889736.db2.gz OYLYCFUSDUNROE-QHCPKHFHSA-N 1 2 420.561 3.444 40 10 HGCBLO CC[C@@H](c1nnnn1CCc1ccccc1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000057671833 568493685 /nfs/dbraw/zinc/49/36/85/568493685.db2.gz TXIWRHHYCIURDQ-QFIPXVFZSA-N 1 2 406.534 3.198 40 10 HGCBLO CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(N(C)C)cc1 ZINC000261362230 568819390 /nfs/dbraw/zinc/81/93/90/568819390.db2.gz CJMNYABCGJUNGA-NRFANRHFSA-O 1 2 422.534 3.228 40 10 HGCBLO CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@H]1c1ccc(N(C)C)cc1 ZINC000261365258 569413713 /nfs/dbraw/zinc/41/37/13/569413713.db2.gz QZAYYHJNKPCYMW-NRFANRHFSA-O 1 2 422.534 3.228 40 10 HGCBLO CN(C)c1ccc([C@H](c2nnnn2C(C)(C)C)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000020139418 560881131 /nfs/dbraw/zinc/88/11/31/560881131.db2.gz YTFVEVHYZKXMHK-JOCHJYFZSA-N 1 2 419.577 3.406 40 10 HGCBLO CCCC[C@@H](c1nnnn1Cc1ccco1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000057671223 568495096 /nfs/dbraw/zinc/49/50/96/568495096.db2.gz JBWLGZOITTUXCR-NRFANRHFSA-N 1 2 410.522 3.377 40 10 HGCBLO CN(C)c1ccc(C[N@@H+]2C[C@H](O)C[C@H]2c2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1 ZINC000015674841 291235104 /nfs/dbraw/zinc/23/51/04/291235104.db2.gz ZWPMIXJMKUYMMX-MOPGFXCFSA-N 1 2 409.446 3.019 40 10 biogenic,in-vitro HGCBLO CN(C)c1ccc(C[N@H+]2C[C@H](O)C[C@H]2c2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1 ZINC000015674841 291235107 /nfs/dbraw/zinc/23/51/07/291235107.db2.gz ZWPMIXJMKUYMMX-MOPGFXCFSA-N 1 2 409.446 3.019 40 10 biogenic,in-vitro HGCBLO COc1ccc(N2CC[NH+]([C@@H](c3nnnn3Cc3ccc(F)cc3)C(C)C)CC2)cc1 ZINC000057670855 568494806 /nfs/dbraw/zinc/49/48/06/568494806.db2.gz ABMCJJCWZHKGDK-JOCHJYFZSA-N 1 2 424.524 3.388 40 10 HGCBLO CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(N(C)C)cc1 ZINC000261362239 568819377 /nfs/dbraw/zinc/81/93/77/568819377.db2.gz CJMNYABCGJUNGA-OAQYLSRUSA-O 1 2 422.534 3.228 40 10 HGCBLO COc1ccc2c(/C=C3\SC(=S)N(CCC[NH+]4CCOCC4)C3=O)c[nH]c2c1 ZINC000102733205 559152328 /nfs/dbraw/zinc/15/23/28/559152328.db2.gz LRNBMUORZLYIPU-WQRHYEAKSA-N 1 2 417.556 3.100 40 10 HGCBLO CCC[C@H](c1nnnn1Cc1ccccc1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000057670630 568494644 /nfs/dbraw/zinc/49/46/44/568494644.db2.gz YIKDBBLMZVGMIN-JOCHJYFZSA-N 1 2 406.534 3.393 40 10 HGCBLO COc1ccc(N2CC[NH+]([C@@H](c3nnnn3C(C)(C)C)c3ccccc3)CC2)cc1 ZINC000020139238 560880995 /nfs/dbraw/zinc/88/09/95/560880995.db2.gz RWTMIMOBLIBHLD-OAQYLSRUSA-N 1 2 406.534 3.348 40 10 HGCBLO COc1ccc(N2CC[NH+]([C@H](c3nnnn3Cc3ccc(F)cc3)C(C)C)CC2)cc1 ZINC000057670851 568494901 /nfs/dbraw/zinc/49/49/01/568494901.db2.gz ABMCJJCWZHKGDK-QFIPXVFZSA-N 1 2 424.524 3.388 40 10 HGCBLO COc1ccc(N2CC[NH+]([C@H](c3nnnn3Cc3cccs3)C(C)C)CC2)cc1 ZINC000057671569 568495290 /nfs/dbraw/zinc/49/52/90/568495290.db2.gz ACEGZHJSQKERPU-FQEVSTJZSA-N 1 2 412.563 3.311 40 10 HGCBLO CC(NCCc1c[nH]c[nH+]1)=C1C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1c1ccccc1 ZINC000017090561 560865506 /nfs/dbraw/zinc/86/55/06/560865506.db2.gz ZSZCEYFZLQMKOW-HKWRFOASSA-N 1 2 416.441 3.175 40 10 HGCBLO CC(NCCc1c[nH+]c[nH]1)=C1C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1c1ccccc1 ZINC000017090561 560865507 /nfs/dbraw/zinc/86/55/07/560865507.db2.gz ZSZCEYFZLQMKOW-HKWRFOASSA-N 1 2 416.441 3.175 40 10 HGCBLO COC(=O)C=C1[NH2+]N(c2ccc(OC)cc2)C([O-])=C1C(C)=[NH+]CCc1ccccc1 ZINC000017087677 560862862 /nfs/dbraw/zinc/86/28/62/560862862.db2.gz MJDPBWRMEFMMME-JWGURIENSA-N 1 2 407.470 3.067 40 10 HGCBLO