smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc2cc(C[P@](=O)([O-])O)c(C[C@H]([NH3+])C(=O)[O-])nc2cc1C ZINC000029393386 202185795 /nfs/dbraw/zinc/18/57/95/202185795.db2.gz QBJXICJQDYUSFC-LBPRGKRZSA-N -1 1 338.300 1.484 1 0 EDAFMM COC(=O)[C@H]1CC(=O)c2oc(=O)c3cc([O-])c(OC)c(OC)c3c21 ZINC000101634534 204016780 /nfs/dbraw/zinc/01/67/80/204016780.db2.gz CMUWVXAFOAEMLK-LURJTMIESA-N -1 1 334.280 1.359 1 0 EDAFMM O=C1[N-]C(=S)NC1=Cc1nc(-c2ccc3c(c2)COC3=O)cs1 ZINC000101464000 204008512 /nfs/dbraw/zinc/00/85/12/204008512.db2.gz ZZBDXOOGTRPEGG-ONNFQVAWSA-N -1 1 343.389 1.826 1 0 EDAFMM Cc1sc(C)c2c1nc1ccc(C(=O)Nc3nnn[n-]3)cn1c2=O ZINC000027617348 202158124 /nfs/dbraw/zinc/15/81/24/202158124.db2.gz WBVOKFXNMTXTRI-UHFFFAOYSA-N -1 1 341.356 1.291 1 0 EDAFMM Cc1sc(C)c2c1nc1ccc(C(=O)Nc3nn[n-]n3)cn1c2=O ZINC000027617348 202158126 /nfs/dbraw/zinc/15/81/26/202158126.db2.gz WBVOKFXNMTXTRI-UHFFFAOYSA-N -1 1 341.356 1.291 1 0 EDAFMM Cc1nc2[n-]cnn2c(=O)c1CCOC(=O)c1c(F)cccc1F ZINC000101815283 204024178 /nfs/dbraw/zinc/02/41/78/204024178.db2.gz MKPDCHGZICKQCA-UHFFFAOYSA-N -1 1 334.282 1.816 1 0 EDAFMM CCCOc1cc(C(=O)Nc2nn[n-]n2)nc(-c2ccc(N)cc2)c1 ZINC000029251692 202183946 /nfs/dbraw/zinc/18/39/46/202183946.db2.gz LJMRCHDYCMDJOS-UHFFFAOYSA-N -1 1 339.359 1.885 1 0 EDAFMM C[N@@H+](CCCCC/C=C(\NC(=O)[C@@H]1CC1(C)C)C(=O)[O-])CC(=O)[O-] ZINC000026024101 202138148 /nfs/dbraw/zinc/13/81/48/202138148.db2.gz ZBIISKDBQLYGPO-OEMOTLHWSA-N -1 1 340.420 1.694 1 0 EDAFMM Cc1cc2ncn(Cc3cn(CCC[P@](=O)([O-])O)nn3)c2cc1C ZINC000103279807 219282616 /nfs/dbraw/zinc/28/26/16/219282616.db2.gz UCYAWIMIOLMHGW-UHFFFAOYSA-N -1 1 349.331 1.861 1 0 EDAFMM NC(=O)c1ccc(OC[P@](=O)([O-])O)c2c1Cc1scnc1-2 ZINC000035017878 213005823 /nfs/dbraw/zinc/00/58/23/213005823.db2.gz APAVSBDDVLUPIF-UHFFFAOYSA-N -1 1 326.270 1.327 1 0 in-vitro EDAFMM CCc1cc(=O)[n-]c(N2NC(C)=C[C@@H]2NC(=O)c2ccccc2F)n1 ZINC000066259760 215028092 /nfs/dbraw/zinc/02/80/92/215028092.db2.gz NBMIKFXXSCAVRX-CQSZACIVSA-N -1 1 343.362 1.456 1 0 EDAFMM O=C([O-])c1cc(CN2CCc3cnccc3C2)c2ccccn2c1=O ZINC000066066064 215005590 /nfs/dbraw/zinc/00/55/90/215005590.db2.gz WULZUBBNHTWJSH-UHFFFAOYSA-N -1 1 335.363 1.951 1 0 EDAFMM O=c1[nH]c2c(Br)cc(Br)cc2n([O-])c1=O ZINC000101263299 219119663 /nfs/dbraw/zinc/11/96/63/219119663.db2.gz RQZIVSSLBRXCME-UHFFFAOYSA-N -1 1 335.939 1.452 1 0 EDAFMM O=c1c2c(cc(=O)n3c2CNCCC3)[n-]n1-c1ccccc1Cl ZINC000068266868 215296220 /nfs/dbraw/zinc/29/62/20/215296220.db2.gz GNVGXVJPFSNSKT-UHFFFAOYSA-N -1 1 330.775 1.627 1 0 EDAFMM CC[C@@H](Sc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1)C(=O)[O-] ZINC000004248918 210151090 /nfs/dbraw/zinc/15/10/90/210151090.db2.gz OXZZAFVXXKCGJQ-SSDOTTSWSA-N -1 1 338.345 1.153 3 0 EDAFMM O=c1[nH]c2c(Br)cc(C(F)(F)F)cc2n([O-])c1=O ZINC000101263286 219119842 /nfs/dbraw/zinc/11/98/42/219119842.db2.gz UUJZAXKPEAHCGB-UHFFFAOYSA-N -1 1 325.040 1.708 1 0 EDAFMM Cc1[n-][nH]c(=O)c1[C@@H]1CC(c2c[nH]c3ccccc32)N=NC1=S ZINC000102963791 219244001 /nfs/dbraw/zinc/24/40/01/219244001.db2.gz YVGSPAVLFMRTFE-HZMBPMFUSA-N -1 1 325.397 1.931 1 0 EDAFMM NC(=O)c1cccc(-c2ccc(/C=C3/NC(=S)[N-]C3=O)s2)c1 ZINC000103237628 219273491 /nfs/dbraw/zinc/27/34/91/219273491.db2.gz CZUZTXUCIYGWGO-YRNVUSSQSA-N -1 1 329.406 1.859 1 0 EDAFMM Cc1nc(-n2ccc([O-])cc2=O)sc1C(=O)NCc1ncco1 ZINC000103230934 219272665 /nfs/dbraw/zinc/27/26/65/219272665.db2.gz IMKWJFSBADONGN-UHFFFAOYSA-N -1 1 332.341 1.226 1 0 EDAFMM Cc1nc(-n2ccc([O-])cc2=O)sc1C(=O)NCc1ccncc1 ZINC000103230930 219272768 /nfs/dbraw/zinc/27/27/68/219272768.db2.gz SOWJLDHBDIKHKP-UHFFFAOYSA-N -1 1 342.380 1.633 1 0 EDAFMM O=CN(O)CC[C@H](c1ccccc1Br)[P@](=O)([O-])O ZINC000072109070 216010186 /nfs/dbraw/zinc/01/01/86/216010186.db2.gz RCLSPMAONIFPJN-SNVBAGLBSA-N -1 1 338.094 1.906 1 0 EDAFMM C[NH+]1CCN(C(=O)Cn2[nH+]cc3c4ccccc4nc-3c2O)CC1 ZINC000101969445 219176474 /nfs/dbraw/zinc/17/64/74/219176474.db2.gz CSEOJBOVDSFTDA-UHFFFAOYSA-N -1 1 325.372 1.016 1 0 EDAFMM C[N-]C(=S)SC[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000103264644 219279079 /nfs/dbraw/zinc/27/90/79/219279079.db2.gz PBZCTRLTPLJMHU-ZDUSSCGKSA-N -1 1 344.412 1.682 1 0 EDAFMM O=C(NCCC=C1NC(=S)[N-]C1=O)c1ccc2c(c1)COC2=O ZINC000073240064 216368202 /nfs/dbraw/zinc/36/82/02/216368202.db2.gz RUSXVRIPDMHINE-BIIKFXOESA-N -1 1 331.353 1.205 1 0 EDAFMM O=C(Cc1ccc(I)cc1)NC[P@H](=O)[O-] ZINC000003870423 210081970 /nfs/dbraw/zinc/08/19/70/210081970.db2.gz NJMHQBSYSLWOQF-UHFFFAOYSA-N -1 1 339.069 1.374 1 0 in-vivo EDAFMM O=C1[N-]C(=S)NC1=Cc1ccc(-c2ccc3c(c2)CNC3=O)cn1 ZINC000103234948 219273761 /nfs/dbraw/zinc/27/37/61/219273761.db2.gz ASABPQJSRGUBJG-MKMNVTDBSA-N -1 1 336.376 1.337 1 0 EDAFMM CCOC(=O)c1ccc(C([O-])=C(C(C)=O)C(=O)OC(C)(C)C)n1C ZINC000102952458 204055915 /nfs/dbraw/zinc/05/59/15/204055915.db2.gz JZMCKLIIENROBM-ZDUSSCGKSA-N -1 1 337.372 1.931 1 0 EDAFMM O=C([O-])C[C@H](c1c[nH]cn1)N(CCc1cccs1)Cc1nnc[nH]1 ZINC000028337237 202169419 /nfs/dbraw/zinc/16/94/19/202169419.db2.gz PITZPBHPWJXODK-CYBMUJFWSA-N -1 1 346.416 1.850 1 0 EDAFMM NC(=O)c1ccc(-c2ccc(/C=C3/NC(=S)[N-]C3=O)s2)cc1 ZINC000103224342 204067156 /nfs/dbraw/zinc/06/71/56/204067156.db2.gz WNJIAXGDQGGAGP-YRNVUSSQSA-N -1 1 329.406 1.859 1 0 EDAFMM CC(=O)c1cc(Br)cc(NC(=O)c2nn[n-]n2)c1O ZINC000027631035 202159226 /nfs/dbraw/zinc/15/92/26/202159226.db2.gz YXFDCZUQPYKFEZ-UHFFFAOYSA-N -1 1 326.110 1.123 1 0 EDAFMM CS(=O)(=O)c1ccc(C(=O)C2=C([O-])C[C@H]3C[C@H]3C2=O)c(Cl)c1 ZINC000103275130 204072193 /nfs/dbraw/zinc/07/21/93/204072193.db2.gz WPFWRDLJWPPAJU-OHILOLKFSA-N -1 1 340.784 1.720 1 0 EDAFMM CS(=O)(=O)c1ccc(C([O-])=C2C(=O)C[C@H]3C[C@H]3C2=O)c(Cl)c1 ZINC000103275130 204072195 /nfs/dbraw/zinc/07/21/95/204072195.db2.gz WPFWRDLJWPPAJU-OHILOLKFSA-N -1 1 340.784 1.720 1 0 EDAFMM CCn1cc(C(=O)[O-])c(=O)c2ccc(/C=C/N3CCN(C)CC3)nc21 ZINC000027323444 202154349 /nfs/dbraw/zinc/15/43/49/202154349.db2.gz YUWPTFXDVQLDED-VOTSOKGWSA-N -1 1 342.399 1.333 1 0 EDAFMM O=C1[N-]C(=S)NC1=Cc1cnc(-c2ccc3c(c2)COC3=O)o1 ZINC000101463997 219128346 /nfs/dbraw/zinc/12/83/46/219128346.db2.gz XMYZVUMHEWHMRM-NYYWCZLTSA-N -1 1 327.321 1.357 1 0 EDAFMM CS(=O)(=O)c1ccc(CSc2nc3c(c(=O)[n-]2)CCC3)cc1 ZINC000073224555 216366666 /nfs/dbraw/zinc/36/66/66/216366666.db2.gz NTFJZROMMPMZHM-UHFFFAOYSA-N -1 1 336.438 1.954 1 0 EDAFMM COc1c(O)cc([C@H]2Oc3cc([O-])cc(O)c3C(=O)[C@H]2O)cc1O ZINC000014436360 560221271 /nfs/dbraw/zinc/22/12/71/560221271.db2.gz NKPORGOKKIBGPG-HUUCEWRRSA-N -1 1 334.280 1.195 1 0 biogenic,in-vitro EDAFMM CC[C@H](Sc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1)C(=O)[O-] ZINC000004248917 210151504 /nfs/dbraw/zinc/15/15/04/210151504.db2.gz OXZZAFVXXKCGJQ-ZETCQYMHSA-N -1 1 338.345 1.153 3 0 EDAFMM CCc1cc(=O)oc2nc(CS(=O)(=O)c3ccccc3)[n-]c(=O)c12 ZINC000066076801 215006925 /nfs/dbraw/zinc/00/69/25/215006925.db2.gz KBDCZSGENUPLME-UHFFFAOYSA-N -1 1 346.364 1.413 1 0 EDAFMM CSC1=Nc2c(c(C)c(C)n2CCCC(=O)[O-])C2=NC(=O)CN21 ZINC000103006381 219247661 /nfs/dbraw/zinc/24/76/61/219247661.db2.gz SGSTUTAHLHYDPT-UHFFFAOYSA-N -1 1 334.401 1.923 1 0 EDAFMM COc1cc2oc3c(c([O-])c-2c(=O)c1CC=C(C)C)C[C@@H](O)[C@H](O)C3 ZINC000095099302 560062521 /nfs/dbraw/zinc/06/25/21/560062521.db2.gz BITWJRJAUFCALC-CHWSQXEVSA-N -1 1 346.379 1.836 1 0 biogenic,in-vitro EDAFMM COc1cc2oc3c(c(=O)c2c([O-])c1CC=C(C)C)C[C@@H](O)[C@H](O)C3 ZINC000095099302 560062523 /nfs/dbraw/zinc/06/25/23/560062523.db2.gz BITWJRJAUFCALC-CHWSQXEVSA-N -1 1 346.379 1.836 1 0 biogenic,in-vitro EDAFMM C[C@@]12CC[C@H](CSc3nn[n-]n3)C[C@]1(C)C[C@@H](C(=O)[O-])[NH2+]C2 ZINC000029224206 581092592 /nfs/dbraw/zinc/09/25/92/581092592.db2.gz XTTJVGFNQFHWPI-TXFQPVFDSA-N -1 1 325.438 1.551 1 0 EDAFMM Cc1c(=O)c2c(oc1-c1nn[n-]n1)-c1ccccc1S(=O)(=O)C2 ZINC000100781568 219106767 /nfs/dbraw/zinc/10/67/67/219106767.db2.gz OAOLQYGTIMVRQL-UHFFFAOYSA-N -1 1 330.325 1.083 1 0 EDAFMM COc1cccc2c1[C@H]1CO[C@H]3[C@@H]4C[C@H](C(=O)[O-])[C@H]([C@@H](C2)N13)N4C ZINC000022870905 212331093 /nfs/dbraw/zinc/33/10/93/212331093.db2.gz VOUMVHRRAVBACH-RFYYLXGVSA-N -1 1 330.384 1.106 1 0 EDAFMM CC(C)OCCn1c([O-])cc(=O)n(CCc2ccc(F)cc2)c1=O ZINC000102827001 219233977 /nfs/dbraw/zinc/23/39/77/219233977.db2.gz UATUEODDUQSVNY-UHFFFAOYSA-N -1 1 336.363 1.974 1 0 EDAFMM C[C@@]12CC[C@H](CSc3nn[n-]n3)C[C@]1(C)C[C@H](C(=O)[O-])[NH2+]C2 ZINC000029224211 581092595 /nfs/dbraw/zinc/09/25/95/581092595.db2.gz XTTJVGFNQFHWPI-GIFSMMMISA-N -1 1 325.438 1.551 1 0 EDAFMM CCCc1cc(=O)[n-]c(N2NC(C)=C[C@H]2NC(=O)c2ccccc2)n1 ZINC000066258276 215027701 /nfs/dbraw/zinc/02/77/01/215027701.db2.gz UBWAITCGAXTXBG-HNNXBMFYSA-N -1 1 339.399 1.707 1 0 EDAFMM O=c1oc2cc(Br)cnc2n1CCC[P@@](=O)([O-])O ZINC000072178548 216066242 /nfs/dbraw/zinc/06/62/42/216066242.db2.gz OYHWDKKNRYXAEF-UHFFFAOYSA-N -1 1 337.066 1.320 1 0 EDAFMM O=C1[N-]C(=S)NC1=Cc1cnc(-c2ccc3c(c2)COC3=O)s1 ZINC000101463999 219128056 /nfs/dbraw/zinc/12/80/56/219128056.db2.gz PAMGVDSSHQHVQV-NYYWCZLTSA-N -1 1 343.389 1.826 1 0 EDAFMM O=C(NCc1ccc(F)cc1F)c1cc2cccnc2n([O-])c1=O ZINC000103253123 219277082 /nfs/dbraw/zinc/27/70/82/219277082.db2.gz VLKPQQHJINFIPV-UHFFFAOYSA-N -1 1 331.278 1.842 1 0 EDAFMM COC(=O)Cc1nn(-c2nc3ccccc3s2)c([O-])c1C(C)=O ZINC000018060174 211978323 /nfs/dbraw/zinc/97/83/23/211978323.db2.gz RJTQUSWIMYZNAD-UHFFFAOYSA-N -1 1 331.353 1.693 3 0 EDAFMM CCOC(=O)N1CCN(c2ccc3[nH]c4nc(=O)[n-]c-4cc3c2)CC1 ZINC000000002868 520962306 /nfs/dbraw/zinc/96/23/06/520962306.db2.gz DTQOVVVAFAIQQX-UHFFFAOYSA-N -1 1 341.371 1.683 1 0 EDAFMM Cc1[n-][nH]c(=O)c1[C@H]1CC(c2c[nH]c3ccccc32)N=NC1=S ZINC000102963797 219244249 /nfs/dbraw/zinc/24/42/49/219244249.db2.gz YVGSPAVLFMRTFE-YGRLFVJLSA-N -1 1 325.397 1.931 1 0 EDAFMM CN1CCN(c2cc(-c3cccc(C(=O)[O-])c3)nc3ccnn32)CC1 ZINC000061897793 536418139 /nfs/dbraw/zinc/41/81/39/536418139.db2.gz QTRPOFNXEHEDQY-UHFFFAOYSA-N -1 1 337.383 1.846 3 0 EDAFMM O=c1[nH]c(=O)n(CCCCCCCC[P@@](=O)([O-])O)c2c[nH]cc21 ZINC000066259826 215027657 /nfs/dbraw/zinc/02/76/57/215027657.db2.gz JLLCVMXCBQCMGV-UHFFFAOYSA-N -1 1 343.320 1.949 1 0 EDAFMM NC(=S)Nc1[nH]n2c(nc(=S)[n-]c2=O)c1Cc1cccs1 ZINC000169309427 226240565 /nfs/dbraw/zinc/24/05/65/226240565.db2.gz SDLMCZNPIXWZPF-UHFFFAOYSA-N -1 1 338.443 1.388 1 0 EDAFMM O=C([O-])[C@@H]1C[C@H]2C[C@@H](c3ccsc3-c3nn[n-]n3)CC[C@H]2C[NH2+]1 ZINC000040466888 213309816 /nfs/dbraw/zinc/30/98/16/213309816.db2.gz NCHVJXYFGGZFBV-GUDRVLHUSA-N -1 1 333.417 1.875 1 0 EDAFMM O=CN(O)CC[C@@H](c1ccccc1Br)[P@](=O)([O-])O ZINC000072109071 216010121 /nfs/dbraw/zinc/01/01/21/216010121.db2.gz RCLSPMAONIFPJN-JTQLQIEISA-N -1 1 338.094 1.906 1 0 EDAFMM O=C1[N-]C(=S)NC1=Cc1csc(-c2ccc3c(c2)COC3=O)n1 ZINC000101464001 204008328 /nfs/dbraw/zinc/00/83/28/204008328.db2.gz NJDBYMLSUTYGNF-NYYWCZLTSA-N -1 1 343.389 1.826 1 0 EDAFMM C[N@@H+](CCCC/C=C(\NC(=O)[C@@H]1CC1(C)C)C(=O)[O-])CC(=O)[O-] ZINC000026025803 202137764 /nfs/dbraw/zinc/13/77/64/202137764.db2.gz OENBXXRFTBBJKB-ZWIPKHHJSA-N -1 1 326.393 1.304 1 0 EDAFMM O=C1[N-]C(=S)NC1=Cc1ccc(-c2ccc3c(c2)COC3=O)cn1 ZINC000101463992 219127825 /nfs/dbraw/zinc/12/78/25/219127825.db2.gz MWYPNSDHJVPHFQ-MKMNVTDBSA-N -1 1 337.360 1.764 1 0 EDAFMM O=C1[N-]C(=S)NC1=Cc1ccc(-c2ccc3c(c2)CNC3=O)cc1 ZINC000103234943 219273563 /nfs/dbraw/zinc/27/35/63/219273563.db2.gz DMOKLNGUZZPCAJ-VIZOYTHASA-N -1 1 335.388 1.942 1 0 EDAFMM CS(=O)(=O)c1ccc(C(=O)C2=C([O-])C[C@H]3C[C@H]3C2=O)c(Cl)c1 ZINC000103275132 219281411 /nfs/dbraw/zinc/28/14/11/219281411.db2.gz WPFWRDLJWPPAJU-XBURVNOZSA-N -1 1 340.784 1.720 1 0 EDAFMM CS(=O)(=O)c1ccc(C([O-])=C2C(=O)C[C@H]3C[C@H]3C2=O)c(Cl)c1 ZINC000103275132 219281413 /nfs/dbraw/zinc/28/14/13/219281413.db2.gz WPFWRDLJWPPAJU-XBURVNOZSA-N -1 1 340.784 1.720 1 0 EDAFMM NC(=S)Nc1[nH]n2c(nc(=S)[n-]c2=O)c1Cc1ccccc1 ZINC000169309405 226240741 /nfs/dbraw/zinc/24/07/41/226240741.db2.gz FMWBOSTUUWCZMD-UHFFFAOYSA-N -1 1 332.414 1.326 1 0 EDAFMM C[N-]C(=S)SC[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000103264646 219279022 /nfs/dbraw/zinc/27/90/22/219279022.db2.gz PBZCTRLTPLJMHU-CYBMUJFWSA-N -1 1 344.412 1.682 1 0 EDAFMM O=C1[N-]C(=S)NC1=Cc1csnc1-c1ccc2c(c1)COC2=O ZINC000101464007 219128326 /nfs/dbraw/zinc/12/83/26/219128326.db2.gz RERYUTRIFXKOJT-WCIBSUBMSA-N -1 1 343.389 1.826 1 0 EDAFMM O=c1[nH]c2cn(CCCCCCCC[P@@](=O)([O-])O)cc2c(=O)[nH]1 ZINC000066251153 215026741 /nfs/dbraw/zinc/02/67/41/215026741.db2.gz JFOKCZIRDRQUSE-UHFFFAOYSA-N -1 1 343.320 1.536 1 0 EDAFMM Cc1[n-][nH]c(=O)c1[C@H]1CC(c2c[nH]c3ccccc32)N=NC1=S ZINC000102963799 219243894 /nfs/dbraw/zinc/24/38/94/219243894.db2.gz YVGSPAVLFMRTFE-QMTHXVAHSA-N -1 1 325.397 1.931 1 0 EDAFMM