smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(N2C(=O)NC(=O)C(=CNCCCO)C2=O)cc1 ZINC000019210521 395691045 /nfs/dbraw/zinc/69/10/45/395691045.db2.gz LEVKUHBUNKWVDC-XFXZXTDPSA-N 0 2 303.318 0.434 50 10 DCCALN COc1ccccc1N1C(=O)NC(=O)C(=CNC2CC2)C1=O ZINC000005911700 415134451 /nfs/dbraw/zinc/13/44/51/415134451.db2.gz UZDKUBZRQGELKU-CSKARUKUSA-N 0 2 301.302 0.914 50 10 DCCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=CNCCO)C2=O)c1 ZINC000006061127 415134798 /nfs/dbraw/zinc/13/47/98/415134798.db2.gz FNPSVFKDKUCLFF-WQLSENKSSA-N 0 2 303.318 0.352 50 10 DCCALN Cc1cccc(N2C(=O)NC(=O)C(=CNc3nn[nH]n3)C2=O)c1 ZINC000004538235 301997084 /nfs/dbraw/zinc/99/70/84/301997084.db2.gz HBRRIFDOZFGIDQ-TWGQIWQCSA-N 0 2 313.277 0.087 50 10 DCCALN CN1C(=O)C(=Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)N(C)C1=O ZINC000012416522 395687647 /nfs/dbraw/zinc/68/76/47/395687647.db2.gz FMJDOEIWGPNZSF-UHFFFAOYSA-N 0 2 305.246 0.734 50 10 DCCALN Cc1nc2ccccc2n1CCNC=C1C(=O)NC(=O)NC1=O ZINC000025561769 415160369 /nfs/dbraw/zinc/16/03/69/415160369.db2.gz YTIQQHGKMJLJOY-UHFFFAOYSA-N 0 2 313.317 0.184 50 10 DCCALN COc1ccc(N2C(=O)NC(=O)C(=CNC3CC3)C2=O)cc1 ZINC000005703201 415134490 /nfs/dbraw/zinc/13/44/90/415134490.db2.gz SYHBWNBVUTVBMR-XYOKQWHBSA-N 0 2 301.302 0.914 50 10 DCCALN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc([N+](=O)[O-])c1O ZINC000004702112 181139952 /nfs/dbraw/zinc/13/99/52/181139952.db2.gz LPFLKBRYFFJJIV-UHFFFAOYSA-N 0 2 321.245 0.449 50 10 DCCALN COc1ccc(N2CCN(Cn3[nH]c(=O)ccc3=O)CC2)cc1 ZINC000020026973 395691241 /nfs/dbraw/zinc/69/12/41/395691241.db2.gz ICLCUYAYPFVUFC-UHFFFAOYSA-N 0 2 316.361 0.737 50 10 DCCALN O=Cc1cc(CN2CCOCC2)c([O-])c(C[NH+]2CCOCC2)c1 ZINC000299803807 416071638 /nfs/dbraw/zinc/07/16/38/416071638.db2.gz DTXKAOYTRGOGGG-UHFFFAOYSA-N 0 2 320.389 0.869 50 10 DCCALN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)N1C(=O)[C@@H]2CC(Cl)=CC[C@@H]2C1=O ZINC000207254563 545936824 /nfs/dbraw/zinc/93/68/24/545936824.db2.gz MFFPEGFJBWIOEQ-AXFHLTTASA-N 0 2 323.736 0.923 50 10 DCCALN O=C([O-])[C@H](Cc1c[nH]c[nH+]1)N1C(=O)[C@@H]2CC(Cl)=CC[C@@H]2C1=O ZINC000207254563 545936825 /nfs/dbraw/zinc/93/68/25/545936825.db2.gz MFFPEGFJBWIOEQ-AXFHLTTASA-N 0 2 323.736 0.923 50 10 DCCALN COc1ccccc1N1C(=O)NC(=O)C(=CNCCCO)C1=O ZINC000006009597 415132327 /nfs/dbraw/zinc/13/23/27/415132327.db2.gz XENYPMVMQBCRJG-KTKRTIGZSA-N 0 2 319.317 0.134 50 10 DCCALN COc1cccc(N2C(=O)NC(=O)C(=CNC3CC3)C2=O)c1 ZINC000005704049 415134219 /nfs/dbraw/zinc/13/42/19/415134219.db2.gz RPFOPDNLDDKXDV-XYOKQWHBSA-N 0 2 301.302 0.914 50 10 DCCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNCCCO ZINC000006225716 415134477 /nfs/dbraw/zinc/13/44/77/415134477.db2.gz QDCUPHKYWSSMEK-FLIBITNWSA-N 0 2 323.736 0.779 50 10 DCCALN Cc1ccc(N2C(=O)NC(=O)C(=CNCCCO)C2=O)cc1C ZINC000096454159 395753968 /nfs/dbraw/zinc/75/39/68/395753968.db2.gz KXKVVDCXWBPHJI-UKTHLTGXSA-N 0 2 317.345 0.742 50 10 DCCALN CN1C(=O)C(=Cc2cccc([N+](=O)[O-])c2O)C(=O)N(C)C1=O ZINC000003109072 289790652 /nfs/dbraw/zinc/79/06/52/289790652.db2.gz KURIIINSLPHNFD-UHFFFAOYSA-N 0 2 305.246 0.734 50 10 DCCALN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)N1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O ZINC000004613358 181129951 /nfs/dbraw/zinc/12/99/51/181129951.db2.gz MFFPEGFJBWIOEQ-DCAQKATOSA-N 0 2 323.736 0.923 50 10 DCCALN O=C([O-])[C@H](Cc1c[nH]c[nH+]1)N1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O ZINC000004613358 181129953 /nfs/dbraw/zinc/12/99/53/181129953.db2.gz MFFPEGFJBWIOEQ-DCAQKATOSA-N 0 2 323.736 0.923 50 10 DCCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=O)NC1=O ZINC000100193787 395762851 /nfs/dbraw/zinc/76/28/51/395762851.db2.gz RSNVYHVYDVQQKT-JTQLQIEISA-N 0 2 312.285 0.318 50 10 DCCALN Cc1ccc(N2C(=O)NC(=O)C(=CNc3nn[nH]n3)C2=O)cc1 ZINC000004516951 395682520 /nfs/dbraw/zinc/68/25/20/395682520.db2.gz UOWBYBCCUXTEGK-TWGQIWQCSA-N 0 2 313.277 0.087 50 10 DCCALN Cc1ccc(N2C(=O)NC(=O)C(=CNCCO)C2=O)cc1C ZINC000100101836 395762618 /nfs/dbraw/zinc/76/26/18/395762618.db2.gz WTIMYRZWECYQST-XYOKQWHBSA-N 0 2 303.318 0.352 50 10 DCCALN Cc1ccccc1N1C(=O)NC(=O)C(=CNCCCO)C1=O ZINC000019595297 395690998 /nfs/dbraw/zinc/69/09/98/395690998.db2.gz LFSHJQXTFDNHGH-LUAWRHEFSA-N 0 2 303.318 0.434 50 10 DCCALN COc1cc(C=C2C(=O)NC(=O)NC2=O)c(O)c([N+](=O)[O-])c1 ZINC000005102414 294975362 /nfs/dbraw/zinc/97/53/62/294975362.db2.gz YGNITCAAUYRFHI-UHFFFAOYSA-N 0 2 307.218 0.058 50 10 DCCALN Cc1cccc(N2C(=O)NC(=O)C(=CNNCCO)C2=O)c1 ZINC000017043230 395690624 /nfs/dbraw/zinc/69/06/24/395690624.db2.gz BZTVCUXRMXJQPC-DHZHZOJOSA-N 0 2 304.306 0.389 50 10 DCCALN Cc1ccc(N2C(=O)NC(=O)C(=CNCCO)C2=O)cc1C ZINC000006131729 415132665 /nfs/dbraw/zinc/13/26/65/415132665.db2.gz WTIMYRZWECYQST-WQLSENKSSA-N 0 2 303.318 0.352 50 10 DCCALN O=C1NC(=S)NC(=O)C1=CNc1cc([N+](=O)[O-])ccc1O ZINC000019732217 182139316 /nfs/dbraw/zinc/13/93/16/182139316.db2.gz OEMJQGAUDIOXFT-UHFFFAOYSA-N 0 2 308.275 0.127 50 10 DCCALN Cc1ccc(N2C(=O)NC(=O)C(=CNCCCO)C2=O)cc1C ZINC000006131726 415134185 /nfs/dbraw/zinc/13/41/85/415134185.db2.gz KXKVVDCXWBPHJI-LCYFTJDESA-N 0 2 317.345 0.742 50 10 DCCALN COCCNC=C1C(=O)NC(=O)N(c2ccc(F)cc2)C1=O ZINC000006228950 415133208 /nfs/dbraw/zinc/13/32/08/415133208.db2.gz YJSQGIYWNLUULS-DHZHZOJOSA-N 0 2 307.281 0.528 50 10 DCCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNNCCO ZINC000006926382 415134503 /nfs/dbraw/zinc/13/45/03/415134503.db2.gz RFVFYCXJQMFEOE-JXMROGBWSA-N 0 2 324.724 0.098 50 10 DCCALN N=C(NC=C1C(=O)NC(=O)NC1=O)Nc1nc2ccccc2o1 ZINC000002319595 395681467 /nfs/dbraw/zinc/68/14/67/395681467.db2.gz NPZFJOGBFJARKL-UHFFFAOYSA-N 0 2 314.261 0.014 50 10 DCCALN Cc1cccc(N2C(=O)NC(=O)C(=CNc3nn[nH]n3)C2=O)c1 ZINC000104157897 415622736 /nfs/dbraw/zinc/62/27/36/415622736.db2.gz HBRRIFDOZFGIDQ-RMKNXTFCSA-N 0 2 313.277 0.087 50 10 DCCALN O=C([O-])[C@H](Cc1c[nH]c[nH+]1)N1C(=O)[C@@H]2CC=C(Cl)C[C@H]2C1=O ZINC000195816588 748874885 /nfs/dbraw/zinc/87/48/85/748874885.db2.gz MFFPEGFJBWIOEQ-MXWKQRLJSA-N 0 2 323.736 0.923 50 10 DCCALN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)N1C(=O)[C@@H]2CC=C(Cl)C[C@H]2C1=O ZINC000195816588 748874889 /nfs/dbraw/zinc/87/48/89/748874889.db2.gz MFFPEGFJBWIOEQ-MXWKQRLJSA-N 0 2 323.736 0.923 50 10 DCCALN COc1cc([N+](=O)[O-])cc(/C=C2/C(=O)NC(=O)N(C)C2=O)c1O ZINC000005067066 295027220 /nfs/dbraw/zinc/02/72/20/295027220.db2.gz VPEALICDLDXGOA-YWEYNIOJSA-N 0 2 321.245 0.401 50 10 DCCALN COc1cccc(N2C(=O)NC(=O)C(=CNC3CC3)C2=O)c1 ZINC000101067306 395764254 /nfs/dbraw/zinc/76/42/54/395764254.db2.gz RPFOPDNLDDKXDV-WQLSENKSSA-N 0 2 301.302 0.914 50 10 DCCALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=CNCCO ZINC000019293450 395690975 /nfs/dbraw/zinc/69/09/75/395690975.db2.gz LCQQUAKFBJXSHQ-YFHOEESVSA-N 0 2 309.709 0.389 50 10 DCCALN CN1C(=O)C(=Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)N(C)C1=S ZINC000036067657 395721643 /nfs/dbraw/zinc/72/16/43/395721643.db2.gz PTZMMCVVWZMWNH-UHFFFAOYSA-N 0 2 321.314 0.899 50 10 DCCALN CN1C(=O)C(=Cc2cc([N+](=O)[O-])ccc2O)C(=O)N(C)C1=O ZINC000013549064 395688667 /nfs/dbraw/zinc/68/86/67/395688667.db2.gz XRZUNITVDJCPHZ-UHFFFAOYSA-N 0 2 305.246 0.734 50 10 DCCALN Cn1nnnc1SCC(=O)NCc1cccc([N+](=O)[O-])c1O ZINC000012427837 395687601 /nfs/dbraw/zinc/68/76/01/395687601.db2.gz QYULGQNEFMVFNW-UHFFFAOYSA-N 0 2 324.322 0.232 50 10 DCCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=O)NC1=O ZINC000100497911 395763194 /nfs/dbraw/zinc/76/31/94/395763194.db2.gz GYWJBTBDNLSQGF-UHFFFAOYSA-N 0 2 312.285 0.636 50 10 DCCALN Cc1cccc(N2C(=O)NC(=O)C(=CNn3cnnc3)C2=O)c1 ZINC000100544953 395763199 /nfs/dbraw/zinc/76/31/99/395763199.db2.gz BBWHAWFLVNFEPH-WDZFZDKYSA-N 0 2 312.289 0.297 50 10 DCCALN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)N1C(=O)[C@@H]2CC=C(Cl)C[C@@H]2C1=O ZINC000018323263 304171840 /nfs/dbraw/zinc/17/18/40/304171840.db2.gz MFFPEGFJBWIOEQ-VWYCJHECSA-N 0 2 323.736 0.923 50 10 DCCALN O=C([O-])[C@H](Cc1c[nH]c[nH+]1)N1C(=O)[C@@H]2CC=C(Cl)C[C@@H]2C1=O ZINC000018323263 304171843 /nfs/dbraw/zinc/17/18/43/304171843.db2.gz MFFPEGFJBWIOEQ-VWYCJHECSA-N 0 2 323.736 0.923 50 10 DCCALN COc1cc(C=C2C(=O)NC(=O)NC2=O)cc([N+](=O)[O-])c1O ZINC000015011881 415148874 /nfs/dbraw/zinc/14/88/74/415148874.db2.gz GZXLKOCDOQWOTR-UHFFFAOYSA-N 0 2 307.218 0.263 50 10 DCCALN Cn1nnnc1SCC(=O)NCc1cc([N+](=O)[O-])ccc1O ZINC000035898411 395721815 /nfs/dbraw/zinc/72/18/15/395721815.db2.gz MIDDVTRLGAUQFF-UHFFFAOYSA-N 0 2 324.322 0.232 50 10 DCCALN