smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H](NC(=O)c1cnc[n-]c1=O)c1nc(C)c(C)s1 ZINC000218309968 359049752 /nfs/dbraw/zinc/04/97/52/359049752.db2.gz VHRODICIFZDKPK-JTQLQIEISA-N -1 3 292.364 1.724 50 70 CDIAHM CC[C@@H](NC(=O)c1cnc[n-]c1=O)c1nc(C)c(C)s1 ZINC000218309913 359049206 /nfs/dbraw/zinc/04/92/06/359049206.db2.gz VHRODICIFZDKPK-SNVBAGLBSA-N -1 3 292.364 1.724 50 70 CDIAHM Cc1ncn(CCNC(=O)Cc2ccc([O-])c(F)c2)c1C ZINC000217644744 359016185 /nfs/dbraw/zinc/01/61/85/359016185.db2.gz FSPFOSBFSSLBCD-UHFFFAOYSA-N -1 3 291.326 1.704 50 70 CDIAHM CC[C@H](NC(=O)c1ccc([O-])c(C)c1)C1CC(O)C1 ZINC000218757884 359064529 /nfs/dbraw/zinc/06/45/29/359064529.db2.gz IWMOKHMYYCGYDS-BPCQOVAHSA-N -1 3 263.337 1.980 50 70 CDIAHM COc1ccc([O-])c(C(=O)N[C@@H](C)c2nnc(C)[nH]2)c1 ZINC000217786810 361598375 /nfs/dbraw/zinc/59/83/75/361598375.db2.gz MEMMCJWLPVQPOG-ZETCQYMHSA-N -1 3 276.296 1.318 50 70 CDIAHM CN1CCC[C@]2(CCCN(C(=O)c3ccncc3[O-])C2)C1 ZINC000216984723 358972479 /nfs/dbraw/zinc/97/24/79/358972479.db2.gz KPIGTTXKZYZDFP-INIZCTEOSA-N -1 3 289.379 1.735 50 70 CDIAHM CC(=O)c1ccc2c(c1[O-])[C@H](c1cnn(C)c1)CC(=O)O2 ZINC000218142516 277114537 /nfs/dbraw/zinc/11/45/37/277114537.db2.gz OCJOUVWYSNTAAJ-NSHDSACASA-N -1 3 286.287 1.769 50 70 CDIAHM CC1(C)C[C@@H](NC(=O)c2c[n-]nn2)c2ccccc2O1 ZINC000159857972 375826634 /nfs/dbraw/zinc/82/66/34/375826634.db2.gz GMSQURYETJEDRB-SNVBAGLBSA-N -1 3 272.308 1.837 50 70 CDIAHM CC1(C)C[C@@H](NC(=O)c2cnn[n-]2)c2ccccc2O1 ZINC000159857972 375826637 /nfs/dbraw/zinc/82/66/37/375826637.db2.gz GMSQURYETJEDRB-SNVBAGLBSA-N -1 3 272.308 1.837 50 70 CDIAHM CC1(C)C[C@@H](NC(=O)c2cn[n-]n2)c2ccccc2O1 ZINC000159857972 375826640 /nfs/dbraw/zinc/82/66/40/375826640.db2.gz GMSQURYETJEDRB-SNVBAGLBSA-N -1 3 272.308 1.837 50 70 CDIAHM O=C(Cc1ccc([O-])c(F)c1)NCCc1ccncc1 ZINC000217831502 359028772 /nfs/dbraw/zinc/02/87/72/359028772.db2.gz YBXDPNLJUPWSBM-UHFFFAOYSA-N -1 3 274.295 1.828 50 70 CDIAHM CN(C)CCNC(=O)c1c[n-]c2ccc(Cl)cc2c1=O ZINC000218277749 359048341 /nfs/dbraw/zinc/04/83/41/359048341.db2.gz XRNROLZAINIXSY-UHFFFAOYSA-N -1 3 293.754 1.885 50 70 CDIAHM Cc1cccc(C(=O)N2CCc3nc(C)[n-]c(=O)c3CC2)n1 ZINC000217604539 359013558 /nfs/dbraw/zinc/01/35/58/359013558.db2.gz RROROXAQDBCZRI-UHFFFAOYSA-N -1 3 298.346 1.023 50 70 CDIAHM Cc1cc(C(=O)NCCc2nc(C)cc(=O)[n-]2)c(C)o1 ZINC000218391131 359051889 /nfs/dbraw/zinc/05/18/89/359051889.db2.gz SCNGNBWSOOIQLY-UHFFFAOYSA-N -1 3 275.308 1.261 50 70 CDIAHM O=C(Cc1ccc([O-])c(F)c1)NCCc1cn[nH]c1 ZINC000217168508 358983067 /nfs/dbraw/zinc/98/30/67/358983067.db2.gz LVCVYBYZQUYCLF-UHFFFAOYSA-N -1 3 263.272 1.156 50 70 CDIAHM Cc1ccc([O-])c(CN2CCn3nc([C@H](C)O)cc3C2)n1 ZINC000217919999 359031446 /nfs/dbraw/zinc/03/14/46/359031446.db2.gz FHERBPBMJVMOPH-NSHDSACASA-N -1 3 288.351 1.361 50 70 CDIAHM COc1ccc([O-])c(C(=O)N[C@H](C)c2nnc(C)[nH]2)c1 ZINC000217786879 361598248 /nfs/dbraw/zinc/59/82/48/361598248.db2.gz MEMMCJWLPVQPOG-SSDOTTSWSA-N -1 3 276.296 1.318 50 70 CDIAHM CN(C[C@@H]1CCCN(C)C1)C(=O)c1ccncc1[O-] ZINC000217919191 359031492 /nfs/dbraw/zinc/03/14/92/359031492.db2.gz BINWYKLDHQJBKC-LLVKDONJSA-N -1 3 263.341 1.201 50 70 CDIAHM CC(=O)c1ccc2c(c1[O-])[C@@H](c1ccnn1C)CC(=O)O2 ZINC000218127512 483013306 /nfs/dbraw/zinc/01/33/06/483013306.db2.gz RZGGRUAJJXMUIL-SNVBAGLBSA-N -1 3 286.287 1.769 50 70 CDIAHM COC[C@H]1[C@@H](NC(=O)c2cc(C)ccc2[O-])[C@@H]2CCO[C@H]12 ZINC000218775440 359065950 /nfs/dbraw/zinc/06/59/50/359065950.db2.gz SSFTWAXGSIOOEV-LVGORTOPSA-N -1 3 291.347 1.480 50 70 CDIAHM COC(=O)C[C@@H](c1c([O-])c(C(=O)OC)c[nH]c1=O)C(C)C ZINC000218037433 391929501 /nfs/dbraw/zinc/92/95/01/391929501.db2.gz UOLFYGFZPBXVDZ-MRVPVSSYSA-N -1 3 297.307 1.170 50 70 biogenic CDIAHM Cc1n[nH]c(C)c1[C@@H](C)NC(=O)c1ccc2n[n-]nc2c1 ZINC000217172076 358983597 /nfs/dbraw/zinc/98/35/97/358983597.db2.gz ADGLSZPQEWXFQR-SSDOTTSWSA-N -1 3 284.323 1.789 50 70 CDIAHM CC1(C)C[C@H](NC(=O)c2c[n-]nn2)c2ccccc2O1 ZINC000159857832 276147872 /nfs/dbraw/zinc/14/78/72/276147872.db2.gz GMSQURYETJEDRB-JTQLQIEISA-N -1 3 272.308 1.837 50 70 CDIAHM CC1(C)C[C@H](NC(=O)c2cnn[n-]2)c2ccccc2O1 ZINC000159857832 276147874 /nfs/dbraw/zinc/14/78/74/276147874.db2.gz GMSQURYETJEDRB-JTQLQIEISA-N -1 3 272.308 1.837 50 70 CDIAHM CC1(C)C[C@H](NC(=O)c2cn[n-]n2)c2ccccc2O1 ZINC000159857832 276147876 /nfs/dbraw/zinc/14/78/76/276147876.db2.gz GMSQURYETJEDRB-JTQLQIEISA-N -1 3 272.308 1.837 50 70 CDIAHM CC(=O)c1ccc2c(c1[O-])[C@H](c1ccnn1C)CC(=O)O2 ZINC000218127427 277114450 /nfs/dbraw/zinc/11/44/50/277114450.db2.gz RZGGRUAJJXMUIL-JTQLQIEISA-N -1 3 286.287 1.769 50 70 CDIAHM C[C@H](c1ccncn1)N(C)C(=O)c1ccc2n[n-]nc2c1 ZINC000217608957 359013434 /nfs/dbraw/zinc/01/34/34/359013434.db2.gz LKVJLRWPIQGMGN-SECBINFHSA-N -1 3 282.307 1.581 50 70 CDIAHM O=C(NCCO)c1c[n-]c2c(Cl)cccc2c1=O ZINC000218370713 359052437 /nfs/dbraw/zinc/05/24/37/359052437.db2.gz UCPHWPMUAQUORD-UHFFFAOYSA-N -1 3 266.684 1.316 50 70 CDIAHM CO[C@H]1[C@@H]2CC[C@H]1CN(C(=O)c1ccc3n[n-]nc3c1)C2 ZINC000217745854 359024599 /nfs/dbraw/zinc/02/45/99/359024599.db2.gz BVKDETLHMQJUAU-YABSGUDNSA-N -1 3 286.335 1.455 50 70 CDIAHM CSCc1ccc(C(=O)NCc2cc(=O)[n-]c(C)n2)o1 ZINC000218057073 359038302 /nfs/dbraw/zinc/03/83/02/359038302.db2.gz JFUXTQORBPVWNC-UHFFFAOYSA-N -1 3 293.348 1.877 50 70 CDIAHM Cc1ccc([O-])c(CN2CCCn3nc(CO)cc3C2)n1 ZINC000216979658 358972443 /nfs/dbraw/zinc/97/24/43/358972443.db2.gz FYCMGKGSVRNQAG-UHFFFAOYSA-N -1 3 288.351 1.190 50 70 CDIAHM Cc1nc([C@H](C)NC(=O)c2ccc(F)c([O-])c2)n[nH]1 ZINC000217002343 358973520 /nfs/dbraw/zinc/97/35/20/358973520.db2.gz LHOPCWNXHSBWTF-LURJTMIESA-N -1 3 264.260 1.449 50 70 CDIAHM CCOC(=O)c1ccc(NC(=O)c2cc(=O)[n-]cn2)cc1 ZINC000217792674 528237598 /nfs/dbraw/zinc/23/75/98/528237598.db2.gz FDWNQWVKRJGOFD-UHFFFAOYSA-N -1 3 287.275 1.199 50 70 CDIAHM O=C(c1cnc[n-]c1=O)N1CCC(c2ccncc2)CC1 ZINC000217611217 359013461 /nfs/dbraw/zinc/01/34/61/359013461.db2.gz GOQTXLIMDHDIOU-UHFFFAOYSA-N -1 3 284.319 1.185 50 70 CDIAHM O=C(N[C@@H](Cn1c([O-])coc1=O)c1ccccc1)C1CC1 ZINC000217978996 375770185 /nfs/dbraw/zinc/77/01/85/375770185.db2.gz YVDKMYNINDLINO-LBPRGKRZSA-N -1 3 288.303 1.233 50 70 CDIAHM C[C@@H](c1ccncn1)N(C)C(=O)c1ccc2n[n-]nc2c1 ZINC000217608887 359013702 /nfs/dbraw/zinc/01/37/02/359013702.db2.gz LKVJLRWPIQGMGN-VIFPVBQESA-N -1 3 282.307 1.581 50 70 CDIAHM CC[C@@H](NC(=O)c1ccc([O-])c(C)c1)C1CC(O)C1 ZINC000218757836 359064912 /nfs/dbraw/zinc/06/49/12/359064912.db2.gz IWMOKHMYYCGYDS-WXRRBKDZSA-N -1 3 263.337 1.980 50 70 CDIAHM Cc1cc(=O)c([O-])c([C@@H](CC(N)=O)c2ccco2)o1 ZINC000217723936 375719149 /nfs/dbraw/zinc/71/91/49/375719149.db2.gz RXTVAUCYKMHVEN-QMMMGPOBSA-N -1 3 263.249 1.254 50 70 biogenic CDIAHM O=C(N[C@H](Cn1c([O-])coc1=O)c1ccccc1)C1CC1 ZINC000217978934 375769367 /nfs/dbraw/zinc/76/93/67/375769367.db2.gz YVDKMYNINDLINO-GFCCVEGCSA-N -1 3 288.303 1.233 50 70 CDIAHM CC(=O)c1ccc2c(c1[O-])[C@@H](c1cnn(C)c1)CC(=O)O2 ZINC000218142595 275506161 /nfs/dbraw/zinc/50/61/61/275506161.db2.gz OCJOUVWYSNTAAJ-LLVKDONJSA-N -1 3 286.287 1.769 50 70 CDIAHM Cc1ccc([O-])c(CN2CCn3nc([C@@H](C)O)cc3C2)n1 ZINC000217919916 359031383 /nfs/dbraw/zinc/03/13/83/359031383.db2.gz FHERBPBMJVMOPH-LLVKDONJSA-N -1 3 288.351 1.361 50 70 CDIAHM CN1CCC[C@@]2(CCCN(C(=O)c3ccncc3[O-])C2)C1 ZINC000216984708 358972343 /nfs/dbraw/zinc/97/23/43/358972343.db2.gz KPIGTTXKZYZDFP-MRXNPFEDSA-N -1 3 289.379 1.735 50 70 CDIAHM Cc1ccc(C(=O)N2CCN(CCCCO)CC2)c([O-])c1 ZINC000216977192 358972989 /nfs/dbraw/zinc/97/29/89/358972989.db2.gz GAGGDMOEVGLRPK-UHFFFAOYSA-N -1 3 292.379 1.231 50 70 CDIAHM CCCS(=O)(=O)[N-]c1cnn(CC2CCOCC2)c1 ZINC000218239417 348744679 /nfs/dbraw/zinc/74/46/79/348744679.db2.gz YHDCOFNLVSQUIJ-UHFFFAOYSA-N -1 3 287.385 1.461 50 70 CDIAHM CN(C[C@H]1CCCN(C)C1)C(=O)c1ccncc1[O-] ZINC000217919284 359031341 /nfs/dbraw/zinc/03/13/41/359031341.db2.gz BINWYKLDHQJBKC-NSHDSACASA-N -1 3 263.341 1.201 50 70 CDIAHM Cc1n[nH]c(C)c1[C@H](C)NC(=O)c1ccc2n[n-]nc2c1 ZINC000217172081 358983280 /nfs/dbraw/zinc/98/32/80/358983280.db2.gz ADGLSZPQEWXFQR-ZETCQYMHSA-N -1 3 284.323 1.789 50 70 CDIAHM COC(=O)CCNC(=O)c1c[n-]c2c(F)cccc2c1=O ZINC000218511425 359056273 /nfs/dbraw/zinc/05/62/73/359056273.db2.gz SWXWKYHJVWCQMI-UHFFFAOYSA-N -1 3 292.266 1.372 50 70 CDIAHM Cc1nc2cc(CNC(=O)c3cnc(C)[n-]c3=O)ccc2[nH]1 ZINC000217948159 359033060 /nfs/dbraw/zinc/03/30/60/359033060.db2.gz MBCCNNILAXSXHG-UHFFFAOYSA-N -1 3 297.318 1.193 50 70 CDIAHM Cc1nc2ccc(CNC(=O)c3cnc(C)[n-]c3=O)cc2[nH]1 ZINC000217948159 359033061 /nfs/dbraw/zinc/03/30/61/359033061.db2.gz MBCCNNILAXSXHG-UHFFFAOYSA-N -1 3 297.318 1.193 50 70 CDIAHM COC(=O)C[C@H](c1c([O-])c(C(=O)OC)c[nH]c1=O)C(C)C ZINC000218037522 391929946 /nfs/dbraw/zinc/92/99/46/391929946.db2.gz UOLFYGFZPBXVDZ-QMMMGPOBSA-N -1 3 297.307 1.170 50 70 biogenic CDIAHM O=S(=O)([N-]c1cnn(CC2CCOCC2)c1)C1CC1 ZINC000218243636 342873782 /nfs/dbraw/zinc/87/37/82/342873782.db2.gz XQZOVQWVZGYAAM-UHFFFAOYSA-N -1 3 285.369 1.214 50 70 CDIAHM CCc1nc(CCNC(=O)c2ccc(OC)cc2[O-])no1 ZINC000218244542 359046810 /nfs/dbraw/zinc/04/68/10/359046810.db2.gz GSOQNGGORLAIPY-UHFFFAOYSA-N -1 3 291.307 1.319 50 70 CDIAHM CCN(Cc1ccccn1)C(=O)c1cnc(C)[n-]c1=O ZINC000218301688 359049271 /nfs/dbraw/zinc/04/92/71/359049271.db2.gz CXADXBQQRXRDRR-UHFFFAOYSA-N -1 3 272.308 1.136 50 70 CDIAHM CN(Cc1cnccn1)C(=O)Cc1ccc([O-])c(F)c1 ZINC000217139728 358982273 /nfs/dbraw/zinc/98/22/73/358982273.db2.gz ZACJTMBWLOZYEN-UHFFFAOYSA-N -1 3 275.283 1.522 50 70 CDIAHM CC(C)S(=O)(=O)[N-]c1cnn(CC2CCOCC2)c1 ZINC000218243830 342873813 /nfs/dbraw/zinc/87/38/13/342873813.db2.gz KKRKYXXBVTXGNJ-UHFFFAOYSA-N -1 3 287.385 1.460 50 70 CDIAHM Cc1cc(=O)c([O-])c([C@H](CC(N)=O)c2ccco2)o1 ZINC000217723851 375717718 /nfs/dbraw/zinc/71/77/18/375717718.db2.gz RXTVAUCYKMHVEN-MRVPVSSYSA-N -1 3 263.249 1.254 50 70 biogenic CDIAHM Cc1nc([C@@H](C)NC(=O)c2ccc(F)c([O-])c2)n[nH]1 ZINC000217002330 358973229 /nfs/dbraw/zinc/97/32/29/358973229.db2.gz LHOPCWNXHSBWTF-ZCFIWIBFSA-N -1 3 264.260 1.449 50 70 CDIAHM