smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1cc(O)ccc1/C=N/NC1=NCCCCC1 ZINC000003179422 183266545 /nfs/dbraw/zinc/26/65/45/183266545.db2.gz RQPWSMAAULZNTD-OQLLNIDSSA-N -1 3 247.298 1.994 1 30 BDEFHM COC12C[C@@H]3C[C@@H](CC(CC(=O)N[O-])(C3)C1)C2 ZINC000095587215 174011943 /nfs/dbraw/zinc/01/19/43/174011943.db2.gz RVQDNISLCBAWRT-ASZHBFLOSA-N -1 3 239.315 1.867 1 30 BDEFHM COC1=CC(=O)c2[n-]c(C)c(C(C)=O)c2C1=O ZINC000026989623 174013193 /nfs/dbraw/zinc/01/31/93/174013193.db2.gz LKANBJDQRNFRMN-UHFFFAOYSA-N -1 3 233.223 1.435 1 30 BDEFHM O=C(C[C@@H](O)c1ccc(C(F)(F)F)cc1)N[O-] ZINC000096931635 182012447 /nfs/dbraw/zinc/01/24/47/182012447.db2.gz IBFNZPDYLZCKOS-MRVPVSSYSA-N -1 3 249.188 1.634 1 30 BDEFHM C[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)N(C)[O-] ZINC000028103578 177022972 /nfs/dbraw/zinc/02/29/72/177022972.db2.gz LSIAYBXAIDVLLZ-ZETCQYMHSA-N -1 3 240.215 1.210 1 30 BDEFHM C=C1OC(=O)c2c(O)cc([O-])c(C)c2[C@@]1(C)O ZINC000071315833 188047844 /nfs/dbraw/zinc/04/78/44/188047844.db2.gz RFLUVNUXLRYNNJ-LBPRGKRZSA-N -1 3 236.223 1.298 1 30 BDEFHM C=C(C)[C@@H](O)Cc1cc(C(=O)OC)ccc1[O-] ZINC000014455175 188051852 /nfs/dbraw/zinc/05/18/52/188051852.db2.gz ADJMAKIJBCRROI-LBPRGKRZSA-N -1 3 236.267 1.658 1 30 BDEFHM N#Cc1ccc(-c2ccc([O-])c(=O)[nH]2)cc1 ZINC000096940253 181095146 /nfs/dbraw/zinc/09/51/46/181095146.db2.gz WUPLZPIMZJVWCL-UHFFFAOYSA-N -1 3 212.208 1.619 1 30 BDEFHM O=C(N[O-])[C@H]1CC(c2ccccc2Cl)=NO1 ZINC000103254150 182280379 /nfs/dbraw/zinc/28/03/79/182280379.db2.gz HPORMOUZMGGMJB-SECBINFHSA-N -1 3 240.646 1.338 1 30 BDEFHM C=CCc1c(-c2ccccc2)nc(N)[n-]c1=O ZINC000012649249 188051790 /nfs/dbraw/zinc/05/17/90/188051790.db2.gz UGAOOSHDWLHJGJ-UHFFFAOYSA-N -1 3 227.267 1.748 1 30 BDEFHM O=c1[nH][n-]cc1C=NCc1cccnc1 ZINC000101956300 183253461 /nfs/dbraw/zinc/25/34/61/183253461.db2.gz NJKLBIAGAXNQFP-WUXMJOGZSA-N -1 3 202.217 1.129 1 30 BDEFHM C[C@@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)N(C)[O-] ZINC000028103572 176004770 /nfs/dbraw/zinc/00/47/70/176004770.db2.gz LSIAYBXAIDVLLZ-SSDOTTSWSA-N -1 3 240.215 1.210 1 30 BDEFHM N#CC(=C([O-])C(N)=O)c1ccccc1Cl ZINC000001622661 181054585 /nfs/dbraw/zinc/05/45/85/181054585.db2.gz YDWCLBRLSIFGGA-SSDOTTSWSA-N -1 3 222.631 1.002 1 30 BDEFHM O=C1CC=C(c2cc(O)c([O-])c(O)c2)C1=O ZINC000071404340 643140497 /nfs/dbraw/zinc/14/04/97/643140497.db2.gz NUYBGGJKYSWMRC-UHFFFAOYSA-N -1 3 220.180 1.211 1 30 BDEFHM Cc1cccc(NC(=O)N=C2[N-]C(=O)CN2C)c1 ZINC000049937591 179124483 /nfs/dbraw/zinc/12/44/83/179124483.db2.gz FKVLPIOPJSASLK-UHFFFAOYSA-N -1 3 246.270 1.785 1 30 BDEFHM NCSCC[C@@H](S)CCCCC(=O)[O-] ZINC000085590861 571786514 /nfs/dbraw/zinc/78/65/14/571786514.db2.gz YNZQCBXDUUGFIX-QMMMGPOBSA-N -1 3 237.390 1.969 1 30 endogenous,in-man BDEFHM CC1(C)Cc2cc(CC(=O)N[O-])ccc2O1 ZINC000169345396 188161942 /nfs/dbraw/zinc/16/19/42/188161942.db2.gz KZFZTDOHKBPBAT-UHFFFAOYSA-N -1 3 221.256 1.448 1 30 BDEFHM O=C(Cc1ccc(-c2ccccc2)cn1)N[O-] ZINC000072110203 182033664 /nfs/dbraw/zinc/03/36/64/182033664.db2.gz AEGAJIAIIQYEDJ-UHFFFAOYSA-N -1 3 228.251 1.797 1 30 BDEFHM C/C(=N/NC(=S)N(C)C)c1ccccc1[O-] ZINC000017252745 188106752 /nfs/dbraw/zinc/10/67/52/188106752.db2.gz HZBQABOWXXTKMC-WQLSENKSSA-N -1 3 237.328 1.552 1 30 BDEFHM O=C(N[O-])[C@@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000103254155 182279507 /nfs/dbraw/zinc/27/95/07/182279507.db2.gz OYHUHDWWCMZMNG-VIFPVBQESA-N -1 3 240.646 1.338 1 30 BDEFHM O=C(C[C@H]1C=Cc2ccccc2NC1=O)N[O-] ZINC000029238763 182026133 /nfs/dbraw/zinc/02/61/33/182026133.db2.gz YOIMZLWGIMYVAP-SECBINFHSA-N -1 3 232.239 1.164 1 30 BDEFHM O=C(N[O-])[C@H]1CSC(c2ccc(F)cc2)=N1 ZINC000013474963 182280685 /nfs/dbraw/zinc/28/06/85/182280685.db2.gz JJUGKEGJTMMWBZ-MRVPVSSYSA-N -1 3 240.259 1.193 1 30 BDEFHM C=C(C)[C@@H](O)Cc1c([O-])ccc2ccc(=O)oc21 ZINC000014455180 290755909 /nfs/dbraw/zinc/75/59/09/290755909.db2.gz TTXCOFJJERKKFX-LBPRGKRZSA-N -1 3 246.262 1.978 1 30 biogenic,in-vitro BDEFHM Cc1cccnc1NC(=O)N=C1[N-]C(=O)CN1C ZINC000028882877 179388509 /nfs/dbraw/zinc/38/85/09/179388509.db2.gz HBHUUTCZSGHMQC-UHFFFAOYSA-N -1 3 247.258 1.180 1 30 BDEFHM O=C(N[O-])[C@H]1CC(c2cccc(Cl)c2)=NO1 ZINC000103254153 182280557 /nfs/dbraw/zinc/28/05/57/182280557.db2.gz MTFXZSBWHWTSAM-SECBINFHSA-N -1 3 240.646 1.338 1 30 BDEFHM C=C(C)[C@H](O)Cc1c([O-])ccc2ccc(=O)oc21 ZINC000014455181 290755878 /nfs/dbraw/zinc/75/58/78/290755878.db2.gz TTXCOFJJERKKFX-GFCCVEGCSA-N -1 3 246.262 1.978 1 30 biogenic,in-vitro BDEFHM O=C(N[O-])c1cn(C/C=C/c2ccccc2)nn1 ZINC000040943672 182280435 /nfs/dbraw/zinc/28/04/35/182280435.db2.gz OEMUCHCXPVHPPU-QPJJXVBHSA-N -1 3 244.254 1.111 1 30 BDEFHM CCCOc1ccc(CC(=O)N[O-])cc1 ZINC000005298815 169317751 /nfs/dbraw/zinc/31/77/51/169317751.db2.gz LDCVQEHNEIJAPV-UHFFFAOYSA-N -1 3 209.245 1.523 1 30 BDEFHM CC[C@@H]([NH3+])/C(CCCCCC(=O)[O-])=N/[O-] ZINC000103179641 170861320 /nfs/dbraw/zinc/86/13/20/170861320.db2.gz JWBZYLXQYGWPFQ-WLDSJTMESA-N -1 3 216.281 1.589 1 30 BDEFHM O=C1[N-]C(=O)c2cc(C#Cc3ccccc3)ccc21 ZINC000066073743 188224584 /nfs/dbraw/zinc/22/45/84/188224584.db2.gz RTUKPSOCDCOAMX-UHFFFAOYSA-N -1 3 247.253 1.970 1 30 BDEFHM O=C(C[C@H](O)c1cccc(C(F)(F)F)c1)N[O-] ZINC000096931617 182023955 /nfs/dbraw/zinc/02/39/55/182023955.db2.gz KZJHIWWUCORXIF-QMMMGPOBSA-N -1 3 249.188 1.634 1 30 BDEFHM C=CCN=C([S-])NN=C(C)c1ccc(C)nn1 ZINC000026990822 166347975 /nfs/dbraw/zinc/34/79/75/166347975.db2.gz GXRMZSWJXFXPON-NTEUORMPSA-N -1 3 249.343 1.570 1 30 BDEFHM C=CCN=C([S-])NN=C(C)c1ccncn1 ZINC000026983215 166348457 /nfs/dbraw/zinc/34/84/57/166348457.db2.gz UTSCDZPYYFJXPK-RIYZIHGNSA-N -1 3 235.316 1.262 1 30 BDEFHM COc1cc2c(c(OC)c1[O-])CC(=O)C=C2 ZINC000059587313 290759787 /nfs/dbraw/zinc/75/97/87/290759787.db2.gz QUNKAUPXCFTOGE-UHFFFAOYSA-N -1 3 220.224 1.548 1 30 biogenic,in-vitro BDEFHM Cc1ccc(C2=N[C@@H](C(=O)N[O-])CS2)cc1 ZINC000013474958 178513987 /nfs/dbraw/zinc/51/39/87/178513987.db2.gz LZVNECYUVYJURX-SECBINFHSA-N -1 3 236.296 1.362 1 30 BDEFHM N#Cc1ccc(-c2c[nH]c(=O)c([O-])c2)cc1 ZINC000096940250 181094318 /nfs/dbraw/zinc/09/43/18/181094318.db2.gz JMTHBMCKXZQZAV-UHFFFAOYSA-N -1 3 212.208 1.619 1 30 BDEFHM N/N=C(\Cc1cscn1)c1ccc(O)cc1[O-] ZINC000004931662 181185069 /nfs/dbraw/zinc/18/50/69/181185069.db2.gz ZGSZQNACRIWTMG-GXDHUFHOSA-N -1 3 249.295 1.460 1 30 BDEFHM C=CCN=C([S-])NN=C(C)c1cccnn1 ZINC000026974969 166348493 /nfs/dbraw/zinc/34/84/93/166348493.db2.gz MVKWSSXWTAEWKQ-MDWZMJQESA-N -1 3 235.316 1.262 1 30 BDEFHM O=C(N[O-])[C@@H]1CC(c2ccccc2Cl)=NO1 ZINC000103254148 182279656 /nfs/dbraw/zinc/27/96/56/182279656.db2.gz HPORMOUZMGGMJB-VIFPVBQESA-N -1 3 240.646 1.338 1 30 BDEFHM O=C(N[O-])c1cn(CCCc2ccccc2)nn1 ZINC000045496283 182280582 /nfs/dbraw/zinc/28/05/82/182280582.db2.gz GTRKUCWLBDRPSM-UHFFFAOYSA-N -1 3 246.270 1.030 1 30 BDEFHM CCC[C@@H]1Oc2ccccc2N([O-])C1=O ZINC000033494410 535502850 /nfs/dbraw/zinc/50/28/50/535502850.db2.gz YFGABHBLFBPNDK-JTQLQIEISA-N -1 3 207.229 1.970 1 30 BDEFHM O=C(N[O-])[C@@H]1CC(c2cccc(Cl)c2)=NO1 ZINC000103254152 182280065 /nfs/dbraw/zinc/28/00/65/182280065.db2.gz MTFXZSBWHWTSAM-VIFPVBQESA-N -1 3 240.646 1.338 1 30 BDEFHM COc1ccc([N-]C(=S)C#N)cc1OC ZINC000027618120 175148528 /nfs/dbraw/zinc/14/85/28/175148528.db2.gz WCVBWQGQDNCWBM-UHFFFAOYSA-N -1 3 222.269 1.967 1 30 BDEFHM CN1CC(=O)[N-]C1=NC(=O)Nc1ccsc1 ZINC000028882900 188283806 /nfs/dbraw/zinc/28/38/06/188283806.db2.gz HMVUJESUGTZTAI-UHFFFAOYSA-N -1 3 238.272 1.538 1 30 BDEFHM N#CC(=C([O-])C(N)=O)c1ccccc1Cl ZINC000006513961 181062452 /nfs/dbraw/zinc/06/24/52/181062452.db2.gz YDWCLBRLSIFGGA-ZETCQYMHSA-N -1 3 222.631 1.002 1 30 BDEFHM N=C(NN=Cc1ccccc1[O-])c1ccncc1 ZINC000028568770 181180372 /nfs/dbraw/zinc/18/03/72/181180372.db2.gz WHNFGJDPUFUACG-CXUHLZMHSA-N -1 3 240.266 1.527 1 30 BDEFHM CC[C@H](C)Oc1ccc(CC(=O)N[O-])cc1 ZINC000169303330 171356116 /nfs/dbraw/zinc/35/61/16/171356116.db2.gz TWTMAFTUABPIAE-VIFPVBQESA-N -1 3 223.272 1.912 1 30 BDEFHM COc1ccc2c(c1)OCC(C(=O)N(C)[O-])=C2 ZINC000013833861 175212868 /nfs/dbraw/zinc/21/28/68/175212868.db2.gz BAVLTNAWWJMAPW-UHFFFAOYSA-N -1 3 235.239 1.319 1 30 BDEFHM N#CC(=S)[N-]c1ccc2c(c1)OCCO2 ZINC000027563106 181026269 /nfs/dbraw/zinc/02/62/69/181026269.db2.gz IODOYCZEBXCILP-UHFFFAOYSA-N -1 3 220.253 1.721 1 30 BDEFHM C[C@H]1CC2=C(O1)c1cccc([O-])c1C(=O)C2=O ZINC000001905708 560185215 /nfs/dbraw/zinc/18/52/15/560185215.db2.gz FTSDAQTXFRWHEN-LURJTMIESA-N -1 3 230.219 1.678 1 30 in-vitro BDEFHM N=C([S-])NN=Cc1ncc(N)c2ccccc12 ZINC000027423714 181183935 /nfs/dbraw/zinc/18/39/35/181183935.db2.gz MIIZYUFRHALWHO-UUASQNMZSA-N -1 3 245.311 1.395 1 30 BDEFHM CCOC(=O)[C@](C)(CC(C)C)C(=O)N[O-] ZINC000013780628 170283099 /nfs/dbraw/zinc/28/30/99/170283099.db2.gz NZVNWWNLDSMXQI-SNVBAGLBSA-N -1 3 217.265 1.107 1 30 BDEFHM CCC[C@H]1Oc2ccccc2N([O-])C1=O ZINC000033494412 132336126 /nfs/dbraw/zinc/33/61/26/132336126.db2.gz YFGABHBLFBPNDK-SNVBAGLBSA-N -1 3 207.229 1.970 1 30 BDEFHM O=C(C[C@H](O)c1ccc(C(F)(F)F)cc1)N[O-] ZINC000096931637 182024187 /nfs/dbraw/zinc/02/41/87/182024187.db2.gz IBFNZPDYLZCKOS-QMMMGPOBSA-N -1 3 249.188 1.634 1 30 BDEFHM O=C(N[O-])[C@@H]1CSC(c2ccc(F)cc2)=N1 ZINC000013474962 182279968 /nfs/dbraw/zinc/27/99/68/182279968.db2.gz JJUGKEGJTMMWBZ-QMMMGPOBSA-N -1 3 240.259 1.193 1 30 BDEFHM C=CCN=C([S-])NN=C(C)c1cnccn1 ZINC000026980846 166349668 /nfs/dbraw/zinc/34/96/68/166349668.db2.gz VUZFTZDWWYQJOE-RIYZIHGNSA-N -1 3 235.316 1.262 1 30 BDEFHM NCSCC[C@H](S)CCCCC(=O)[O-] ZINC000085590870 571786502 /nfs/dbraw/zinc/78/65/02/571786502.db2.gz YNZQCBXDUUGFIX-MRVPVSSYSA-N -1 3 237.390 1.969 1 30 endogenous,in-man BDEFHM C=C(C)[C@H](O)Cc1cc(C(=O)OC)ccc1[O-] ZINC000014455174 290755863 /nfs/dbraw/zinc/75/58/63/290755863.db2.gz ADJMAKIJBCRROI-GFCCVEGCSA-N -1 3 236.267 1.658 1 30 biogenic,in-vitro BDEFHM O=C(CSCC1CCCCC1)N[O-] ZINC000027846053 182007724 /nfs/dbraw/zinc/00/77/24/182007724.db2.gz UHPKSDDIRRHVRD-UHFFFAOYSA-N -1 3 203.307 1.805 1 30 BDEFHM O=C(C[C@@H](O)c1cccc(C(F)(F)F)c1)N[O-] ZINC000096931615 182011676 /nfs/dbraw/zinc/01/16/76/182011676.db2.gz KZJHIWWUCORXIF-MRVPVSSYSA-N -1 3 249.188 1.634 1 30 BDEFHM O=C(N[O-])[C@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000103254157 182280873 /nfs/dbraw/zinc/28/08/73/182280873.db2.gz OYHUHDWWCMZMNG-SECBINFHSA-N -1 3 240.646 1.338 1 30 BDEFHM O=C1COc2ccc(C(F)(F)F)cc2N1[O-] ZINC000035079144 132312379 /nfs/dbraw/zinc/31/23/79/132312379.db2.gz LSDGCUUISKDZKC-UHFFFAOYSA-N -1 3 233.145 1.820 1 30 BDEFHM CCOC(=O)[C@@](C)(CC(C)C)C(=O)N[O-] ZINC000013780627 170260695 /nfs/dbraw/zinc/26/06/95/170260695.db2.gz NZVNWWNLDSMXQI-JTQLQIEISA-N -1 3 217.265 1.107 1 30 BDEFHM O=C(C[C@@H]1C=Cc2ccccc2NC1=O)N[O-] ZINC000029238755 182017132 /nfs/dbraw/zinc/01/71/32/182017132.db2.gz YOIMZLWGIMYVAP-VIFPVBQESA-N -1 3 232.239 1.164 1 30 BDEFHM