smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(C(=O)N[C@H]2C[C@H](NC(=O)C(N)=O)C2)cc(OC)n1 ZINC000973463255 662516071 /nfs/dbraw/zinc/51/60/71/662516071.db2.gz BJRZRNQAXPNHTO-KYZUINATSA-N 0 0 322.321 -1.039 20 10 DACDRN COc1cc(C(=O)NC2CN(C(=O)CC(N)=O)C2)cc(OC)n1 ZINC000996368883 663485841 /nfs/dbraw/zinc/48/58/41/663485841.db2.gz PXMLAFIGEWJXFQ-UHFFFAOYSA-N 0 0 322.321 -1.085 20 10 DACDRN CC(=O)C(=O)COC(=O)C1=NC=CN2CCS(=O)(=O)N=C12 ZINC000808488079 663847715 /nfs/dbraw/zinc/84/77/15/663847715.db2.gz ZINNIFSISBEBHQ-UHFFFAOYSA-N 0 0 313.291 -1.343 20 10 DACDRN Cn1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(=O)n(C)c1=O ZINC000884003367 663962970 /nfs/dbraw/zinc/96/29/70/663962970.db2.gz NVTUOVDSKXOXDT-UHFFFAOYSA-N 0 0 306.278 -1.482 20 10 DACDRN NC(=O)C(=O)NCCC1=CCN(c2nccn3nnnc23)CC1 ZINC001089862718 775828412 /nfs/dbraw/zinc/82/84/12/775828412.db2.gz ZQNWSBMUVUJVDT-UHFFFAOYSA-N 0 0 316.325 -1.353 20 10 DACDRN COC(=O)CNC(=O)CNC(=O)CN1C(=O)CSC1=S ZINC001144848280 781386607 /nfs/dbraw/zinc/38/66/07/781386607.db2.gz JVUPIVNBRMKTHE-UHFFFAOYSA-N 0 0 319.364 -1.748 20 10 DACDRN NC(=O)[C@@H]1CN(C(=O)CN2C(=O)CSC2=S)CCO1 ZINC001144844753 781386733 /nfs/dbraw/zinc/38/67/33/781386733.db2.gz ZZZTWWJNPWEECM-LURJTMIESA-N 0 0 303.365 -1.441 20 10 DACDRN O=C(CN1C(=O)CSC1=S)N[C@H]1CCC(=O)NC1=O ZINC001144848135 781387104 /nfs/dbraw/zinc/38/71/04/781387104.db2.gz CUPKMBIFGSBZQK-YFKPBYRVSA-N 0 0 301.349 -1.232 20 10 DACDRN N[C@@H]1NCN(C(=O)CN2C(=O)CSC2=S)[C@H]2NCN[C@@H]21 ZINC001144853235 781387748 /nfs/dbraw/zinc/38/77/48/781387748.db2.gz SILJRSVNWJROTC-IWSPIJDZSA-N 0 0 316.412 -2.634 20 10 DACDRN CC(C)S(=O)(=O)NNC=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000299634309 528306348 /nfs/dbraw/zinc/30/63/48/528306348.db2.gz JKKRKMMDKPAJPF-UHFFFAOYSA-N 0 0 304.328 -1.247 20 10 DACDRN COc1cc(C(=O)N[C@H]2C[C@@H](NC(=O)C(N)=O)C2)cc(OC)n1 ZINC000974323598 662558434 /nfs/dbraw/zinc/55/84/34/662558434.db2.gz BJRZRNQAXPNHTO-DTORHVGOSA-N 0 0 322.321 -1.039 20 10 DACDRN CS(=O)(=O)NC1CN(C(=O)CN2C(=O)CSC2=S)C1 ZINC001144844073 781387093 /nfs/dbraw/zinc/38/70/93/781387093.db2.gz LIGSKWGZODDLPG-UHFFFAOYSA-N 0 0 323.421 -1.393 20 10 DACDRN O=C(CN1C(=O)CSC1=S)N[C@@H]1CCC(=O)NC1=O ZINC001144848134 781387394 /nfs/dbraw/zinc/38/73/94/781387394.db2.gz CUPKMBIFGSBZQK-RXMQYKEDSA-N 0 0 301.349 -1.232 20 10 DACDRN NC(=O)[C@H]1CN(C(=O)CN2C(=O)CSC2=S)CCO1 ZINC001144844754 781387880 /nfs/dbraw/zinc/38/78/80/781387880.db2.gz ZZZTWWJNPWEECM-ZCFIWIBFSA-N 0 0 303.365 -1.441 20 10 DACDRN O=C(C[C@@H]1NC(=O)CNC1=O)NCC(=O)c1ccc(O)c(O)c1 ZINC001183730720 781735492 /nfs/dbraw/zinc/73/54/92/781735492.db2.gz HBCZGVMDHCNQJI-QMMMGPOBSA-N 0 0 321.289 -1.599 20 10 DACDRN CC(=O)C(=O)COC(=O)c1cc2c(n1C)n(C)c(=O)n(C)c2=O ZINC000808507593 663847696 /nfs/dbraw/zinc/84/76/96/663847696.db2.gz CQMOGOFIXTWURN-UHFFFAOYSA-N 0 0 321.289 -1.109 20 10 DACDRN O=C(CN1CC(=O)NC1=O)NCC(=O)c1ccc(O)c(O)c1 ZINC001142093597 775598495 /nfs/dbraw/zinc/59/84/95/775598495.db2.gz NOHNFFMEIWGTGT-UHFFFAOYSA-N 0 0 307.262 -1.052 20 10 DACDRN NC(=O)C(=O)NCCC1=CCN(c2ccc3nnnn3n2)CC1 ZINC001089862087 775827866 /nfs/dbraw/zinc/82/78/66/775827866.db2.gz MWRQMEBGUMDDMM-UHFFFAOYSA-N 0 0 316.325 -1.353 20 10 DACDRN COc1ccc(-n2nnnc2CNCCNC(=O)C(N)=O)cc1 ZINC001133195292 776660624 /nfs/dbraw/zinc/66/06/24/776660624.db2.gz AHVDKNMEAAGAMH-UHFFFAOYSA-N 0 0 319.325 -1.638 20 10 DACDRN N[C@@H]1NCN(C(=O)CN2C(=O)CSC2=S)[C@@H]2NCN[C@H]21 ZINC001144853236 781386666 /nfs/dbraw/zinc/38/66/66/781386666.db2.gz SILJRSVNWJROTC-YIZRAAEISA-N 0 0 316.412 -2.634 20 10 DACDRN O=C(CN1C(=O)CSC1=S)N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O ZINC001144848213 781387852 /nfs/dbraw/zinc/38/78/52/781387852.db2.gz GUXGKLONNIFXLT-QLSQZMLOSA-N 0 0 320.392 -1.935 20 10 DACDRN O=C(CN1C(=O)CNC1=O)NCC(=O)c1ccc(O)c(O)c1 ZINC001180388006 781672111 /nfs/dbraw/zinc/67/21/11/781672111.db2.gz XECDTGAEERIQDK-UHFFFAOYSA-N 0 0 307.262 -1.052 20 10 DACDRN CC(=O)C(=O)COC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O ZINC000808496086 663847720 /nfs/dbraw/zinc/84/77/20/663847720.db2.gz ZKLJPNXZODCWCF-UHFFFAOYSA-N 0 0 322.277 -1.865 20 10 DACDRN CNS(=O)(=O)NCC(=O)NCCc1ccc(O)c(O)c1 ZINC000846639427 663887894 /nfs/dbraw/zinc/88/78/94/663887894.db2.gz OEVBPVYDVIMTPN-UHFFFAOYSA-N 0 0 303.340 -1.190 20 10 DACDRN CS(=O)(=O)Nc1ccc(O)c(C(=O)N2CC(O)(CO)C2)c1 ZINC000854672216 663903533 /nfs/dbraw/zinc/90/35/33/663903533.db2.gz CSAUEUQEBBWHDS-UHFFFAOYSA-N 0 0 316.335 -1.057 20 10 DACDRN [NH3+][C@@H](Cc1nnn[n-]1)C(=O)NCC(=O)c1ccc(O)c(O)c1 ZINC001220490078 780217516 /nfs/dbraw/zinc/21/75/16/780217516.db2.gz RWZKMRIIFOVDSZ-ZETCQYMHSA-N 0 0 306.282 -1.520 20 10 DACDRN N[C@@H]1NCN(C(=O)CN2C(=O)CSC2=S)[C@H]2NCN[C@H]21 ZINC001144853233 781387402 /nfs/dbraw/zinc/38/74/02/781387402.db2.gz SILJRSVNWJROTC-DJLDLDEBSA-N 0 0 316.412 -2.634 20 10 DACDRN CS(=O)(=O)Nc1ccc(O)c(C(=O)NC(CO)CO)c1 ZINC000273363899 130111476 /nfs/dbraw/zinc/11/14/76/130111476.db2.gz WPCVQUXLIPIVTB-UHFFFAOYSA-N 0 0 304.324 -1.153 20 10 DACDRN CN1C(=O)C(=CN[C@H]2CCS(=O)(=O)C2)C(=O)N(C)C1=O ZINC000031433804 662795727 /nfs/dbraw/zinc/79/57/27/662795727.db2.gz MALLUPWRGHYWOF-ZETCQYMHSA-N 0 0 301.324 -1.303 20 10 DACDRN COc1cc(C(=O)N[C@@H]2CCN(C(=O)C(N)=O)C2)cc(OC)n1 ZINC000941653648 663401424 /nfs/dbraw/zinc/40/14/24/663401424.db2.gz DDXTVUWEAJUFKN-SECBINFHSA-N 0 0 322.321 -1.085 20 10 DACDRN CC(=O)C(=O)COC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C ZINC000808499756 663847441 /nfs/dbraw/zinc/84/74/41/663847441.db2.gz LPKZLMACWXTSGN-UHFFFAOYSA-N 0 0 319.273 -1.053 20 10 DACDRN C[C@H](CNC(=O)C(=O)NCc1ccccc1O)S(N)(=O)=O ZINC001116525778 782662181 /nfs/dbraw/zinc/66/21/81/782662181.db2.gz MMPSKYMKNWPMSU-MRVPVSSYSA-N 0 0 315.351 -1.198 20 10 DACDRN C[C@@H](CNC(=O)C(=O)NCc1ccccc1O)S(N)(=O)=O ZINC001116525779 782662541 /nfs/dbraw/zinc/66/25/41/782662541.db2.gz MMPSKYMKNWPMSU-QMMMGPOBSA-N 0 0 315.351 -1.198 20 10 DACDRN NC(=O)[C@H](CO)NC(=O)c1cc2cc(O)c(O)cc2oc1=O ZINC001155235124 779731883 /nfs/dbraw/zinc/73/18/83/779731883.db2.gz YOZXHWDVPLWGGL-ZETCQYMHSA-N 0 0 308.246 -1.220 20 10 DACDRN O=C(CN1C(=O)CSC1=S)NC[C@@H]1CNC(=O)CO1 ZINC001144848310 781386982 /nfs/dbraw/zinc/38/69/82/781386982.db2.gz LDUSLLWFXRWGET-ZCFIWIBFSA-N 0 0 303.365 -1.522 20 10 DACDRN COC(=O)[C@@H](NC(=O)CN1C(=O)CSC1=S)[C@@H](C)O ZINC001144847507 781387163 /nfs/dbraw/zinc/38/71/63/781387163.db2.gz SLFHBNZXNXSARC-XRGYYRRGSA-N 0 0 306.365 -1.115 20 10 DACDRN COc1cc(C(=O)N[C@H]2CCN(C(=O)C(N)=O)C2)cc(OC)n1 ZINC000938309208 663309752 /nfs/dbraw/zinc/30/97/52/663309752.db2.gz DDXTVUWEAJUFKN-VIFPVBQESA-N 0 0 322.321 -1.085 20 10 DACDRN COc1cc(C(=O)NC2CN(C(=O)C(N)=O)C2)cc(OC)n1 ZINC000996369455 663485782 /nfs/dbraw/zinc/48/57/82/663485782.db2.gz XKYYMMXDSBNPFL-UHFFFAOYSA-N 0 0 308.294 -1.475 20 10 DACDRN O=C(NCc1ccc(O)c(O)c1)[C@@H]1CS(=O)(=O)CC(=O)N1 ZINC001545639647 930027048 /nfs/dbraw/zinc/02/70/48/930027048.db2.gz XSXHLQKCJZMJTO-QMMMGPOBSA-N 0 0 314.319 -1.373 20 10 DACDRN O=C(CN1C(=O)CSC1=S)NC[C@H]1CNC(=O)CO1 ZINC001144848309 781386762 /nfs/dbraw/zinc/38/67/62/781386762.db2.gz LDUSLLWFXRWGET-LURJTMIESA-N 0 0 303.365 -1.522 20 10 DACDRN CS(=O)(=O)N1CC(NC(=O)CN2C(=O)CSC2=S)C1 ZINC001144848399 781387427 /nfs/dbraw/zinc/38/74/27/781387427.db2.gz OGWOAPCOAYUDHT-UHFFFAOYSA-N 0 0 323.421 -1.393 20 10 DACDRN N[C@@H]1NCN(C(=O)CN2C(=O)CSC2=S)[C@@H]2NCN[C@@H]21 ZINC001144853234 781387455 /nfs/dbraw/zinc/38/74/55/781387455.db2.gz SILJRSVNWJROTC-HLTSFMKQSA-N 0 0 316.412 -2.634 20 10 DACDRN CNS(=O)(=O)CCNC(=O)CN1C(=O)CSC1=S ZINC001144848068 781387720 /nfs/dbraw/zinc/38/77/20/781387720.db2.gz APINKEDUNKJRHO-UHFFFAOYSA-N 0 0 311.410 -1.488 20 10 DACDRN CN1C(=O)C(=CN[C@@H]2CCS(=O)(=O)C2)C(=O)N(C)C1=O ZINC000031433801 662795429 /nfs/dbraw/zinc/79/54/29/662795429.db2.gz MALLUPWRGHYWOF-SSDOTTSWSA-N 0 0 301.324 -1.303 20 10 DACDRN CC(=O)C(=O)COC(=O)CNS(=O)(=O)c1cn(C)c(C)n1 ZINC000808511835 663847359 /nfs/dbraw/zinc/84/73/59/663847359.db2.gz LSYVIVGHNLAINM-UHFFFAOYSA-N 0 0 317.323 -1.292 20 10 DACDRN NC(=O)[C@@H](CO)NC(=O)c1cc2cc(O)c(O)cc2oc1=O ZINC001155235116 779731448 /nfs/dbraw/zinc/73/14/48/779731448.db2.gz YOZXHWDVPLWGGL-SSDOTTSWSA-N 0 0 308.246 -1.220 20 10 DACDRN CC(=O)N[C@@H](CO)C(=O)NCC(=O)NCc1ccccc1O ZINC001186603967 781784328 /nfs/dbraw/zinc/78/43/28/781784328.db2.gz LLAFMFQHHQMCMP-NSHDSACASA-N 0 0 309.322 -1.378 20 10 DACDRN