smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(OCCCN1CCOCC1)c1ccc([O-])c(O)c1 ZINC000020790302 171272898 /nfs/dbraw/zinc/27/28/98/171272898.db2.gz MINGGGSIZDLNBS-UHFFFAOYSA-N -1 3 281.308 0.977 50 10 CCCAHM Cc1ccnc(NC=C2C(=O)[N-]C(=S)NC2=O)c1 ZINC000002336509 347966424 /nfs/dbraw/zinc/96/64/24/347966424.db2.gz BJRUSGCAUCPXHW-UHFFFAOYSA-N -1 3 262.294 0.217 50 10 CCCAHM O=C(NCc1ccc(N2CCOCC2)cc1)c1c[n-]nn1 ZINC000054285571 348548115 /nfs/dbraw/zinc/54/81/15/348548115.db2.gz QGMHMNMLGPEAOX-UHFFFAOYSA-N -1 3 287.323 0.571 50 10 CCCAHM O=C(NCc1ccc(N2CCOCC2)cc1)c1cnn[n-]1 ZINC000054285571 348548116 /nfs/dbraw/zinc/54/81/16/348548116.db2.gz QGMHMNMLGPEAOX-UHFFFAOYSA-N -1 3 287.323 0.571 50 10 CCCAHM O=C(NCc1ccc(N2CCOCC2)cc1)c1cn[n-]n1 ZINC000054285571 348548117 /nfs/dbraw/zinc/54/81/17/348548117.db2.gz QGMHMNMLGPEAOX-UHFFFAOYSA-N -1 3 287.323 0.571 50 10 CCCAHM O=C1c2cccc([O-])c2CN1[C@@H]1CCC(=O)NC1=O ZINC000095585770 185011911 /nfs/dbraw/zinc/01/19/11/185011911.db2.gz HGPRKOYQOBYISD-SECBINFHSA-N -1 3 260.249 0.153 50 10 CCCAHM O=C1c2cccc([O-])c2CN1[C@H]1CCC(=O)NC1=O ZINC000095585771 185013145 /nfs/dbraw/zinc/01/31/45/185013145.db2.gz HGPRKOYQOBYISD-VIFPVBQESA-N -1 3 260.249 0.153 50 10 CCCAHM COc1cccc([O-])c1C[N@@H+]1C[C@H](N(C)C)C[C@H]1C(=O)[O-] ZINC000065384963 348712777 /nfs/dbraw/zinc/71/27/77/348712777.db2.gz FUYPEWMNBAYUPZ-PWSUYJOCSA-N -1 3 294.351 0.990 50 10 CCCAHM COc1cccc([O-])c1C[N@H+]1C[C@H](N(C)C)C[C@H]1C(=O)[O-] ZINC000065384963 348712780 /nfs/dbraw/zinc/71/27/80/348712780.db2.gz FUYPEWMNBAYUPZ-PWSUYJOCSA-N -1 3 294.351 0.990 50 10 CCCAHM O=C([N-]N1C(=O)CSC1=S)c1ccncc1 ZINC000001056951 347953104 /nfs/dbraw/zinc/95/31/04/347953104.db2.gz PJRSYKJVEBWMKO-UHFFFAOYSA-N -1 3 253.308 0.587 50 10 CCCAHM COc1cc(C(=O)NN2C(=O)CSC2=S)ccc1[O-] ZINC000001248716 347953121 /nfs/dbraw/zinc/95/31/21/347953121.db2.gz URDKEXIEBJLQAZ-UHFFFAOYSA-N -1 3 298.345 0.906 50 10 CCCAHM COc1ccc(N2CCN(CC(=O)[O-])CC2)cc1 ZINC000006136628 348003593 /nfs/dbraw/zinc/00/35/93/348003593.db2.gz RCTDDWZVRYXUAY-UHFFFAOYSA-N -1 3 250.298 0.902 50 10 CCCAHM CCO[C@@]1([O-])C(=O)c2ccccc2C(=O)[C@]1(O)OCC ZINC000000192431 388752245 /nfs/dbraw/zinc/75/22/45/388752245.db2.gz VLUBPIGVCFIODX-KBPBESRZSA-N -1 3 280.276 0.516 50 10 CCCAHM COc1cc(NS(C)(=O)=O)ccc1[N-]S(C)(=O)=O ZINC000001610486 169724581 /nfs/dbraw/zinc/72/45/81/169724581.db2.gz SBFGJVZAUCNRMO-UHFFFAOYSA-N -1 3 294.354 0.438 50 10 CCCAHM O=C(NN1C(=O)CSC1=S)c1cccc([O-])c1 ZINC000002262108 347966006 /nfs/dbraw/zinc/96/60/06/347966006.db2.gz JRPDUIRPPCPZTA-UHFFFAOYSA-N -1 3 268.319 0.897 50 10 CCCAHM Cc1cccc(NC=C2C(=O)[N-]C(=S)NC2=O)n1 ZINC000012622424 348020706 /nfs/dbraw/zinc/02/07/06/348020706.db2.gz UBAIZQYMTGGXFA-UHFFFAOYSA-N -1 3 262.294 0.217 50 10 CCCAHM CN(C)S(=O)(=O)c1ccc(N=Cc2c[n-][nH]c2=O)cc1 ZINC000003210508 347979305 /nfs/dbraw/zinc/97/93/05/347979305.db2.gz IDKFOMTUVKZFQS-CLFYSBASSA-N -1 3 294.336 0.348 50 10 CCCAHM CCO[C@@]1(O)C(=O)c2ccccc2C(=O)[C@@]1([O-])OCC ZINC000013788282 388787282 /nfs/dbraw/zinc/78/72/82/388787282.db2.gz VLUBPIGVCFIODX-OKILXGFUSA-N -1 3 280.276 0.516 50 10 CCCAHM CCO[C@@]1([O-])C(=O)c2ccccc2C(=O)[C@@]1(O)OCC ZINC000013788282 388787285 /nfs/dbraw/zinc/78/72/85/388787285.db2.gz VLUBPIGVCFIODX-OKILXGFUSA-N -1 3 280.276 0.516 50 10 CCCAHM CNC(=O)c1nc[n-]c1C(=O)Nc1ccc(N)cc1 ZINC000008564988 170340631 /nfs/dbraw/zinc/34/06/31/170340631.db2.gz CNIFNMYBLJUKQF-UHFFFAOYSA-N -1 3 259.269 0.604 50 10 CCCAHM CNC(=O)c1[n-]cnc1C(=O)Nc1ccc(N)cc1 ZINC000008564988 170340632 /nfs/dbraw/zinc/34/06/32/170340632.db2.gz CNIFNMYBLJUKQF-UHFFFAOYSA-N -1 3 259.269 0.604 50 10 CCCAHM O=C(NN1C(=O)CSC1=S)c1ccccc1[O-] ZINC000004056632 388757687 /nfs/dbraw/zinc/75/76/87/388757687.db2.gz ACOIKGIUQGERMN-UHFFFAOYSA-N -1 3 268.319 0.897 50 10 CCCAHM Cc1cc(C)nc(NC=C2C(=O)[N-]C(=S)NC2=O)c1 ZINC000010272053 388767137 /nfs/dbraw/zinc/76/71/37/388767137.db2.gz PGRYVCBIPYNKDO-UHFFFAOYSA-N -1 3 276.321 0.525 50 10 CCCAHM O=C([N-]N1C(=O)CSC1=S)c1cccnc1 ZINC000001235971 347953515 /nfs/dbraw/zinc/95/35/15/347953515.db2.gz LDYIHWBJHASUHN-UHFFFAOYSA-N -1 3 253.308 0.587 50 10 CCCAHM COC(=O)C[C@H]([NH2+]Cc1ccccc1[O-])C(=O)[O-] ZINC000002548410 347969110 /nfs/dbraw/zinc/96/91/10/347969110.db2.gz MGKIFNXJFGCNGY-VIFPVBQESA-N -1 3 253.254 0.498 50 10 CCCAHM O=S(=O)([O-])c1ccc(/N=N/N2CCNCC2)cc1 ZINC000001832392 304768537 /nfs/dbraw/zinc/76/85/37/304768537.db2.gz XDESLOYOBIHWSK-OUKQBFOZSA-N -1 3 270.314 0.837 50 10 CCCAHM COC(=O)[C@H]1C[C@@H](O)CCN1Cc1ccccc1[O-] ZINC000065490056 348718622 /nfs/dbraw/zinc/71/86/22/348718622.db2.gz OVMYWGFKONNLGP-NWDGAFQWSA-N -1 3 265.309 0.891 50 10 CCCAHM C[C@H](Cc1ccc(N)cc1)NC(=O)c1cc(=O)[n-]c(=O)[nH]1 ZINC000670419687 545233946 /nfs/dbraw/zinc/23/39/46/545233946.db2.gz GNDHIELQCSFOIZ-MRVPVSSYSA-N -1 3 288.307 0.831 50 10 CCCAHM O=C(NN1C(=O)CSC1=S)c1ccc([O-])cc1 ZINC000000967005 347952353 /nfs/dbraw/zinc/95/23/53/347952353.db2.gz WZNZAODCTIERJI-UHFFFAOYSA-N -1 3 268.319 0.897 50 10 CCCAHM CN(C)c1ccc([C@H]2[N-]S(=O)(=O)N=C2N)cc1 ZINC000004635789 289411827 /nfs/dbraw/zinc/41/18/27/289411827.db2.gz WZSGGJBEMARCKQ-SECBINFHSA-N -1 3 254.315 0.209 50 10 CCCAHM CCO[C@]1([O-])C(=O)c2ccccc2C(=O)[C@@]1(O)OCC ZINC000000192438 347941535 /nfs/dbraw/zinc/94/15/35/347941535.db2.gz VLUBPIGVCFIODX-ZIAGYGMSSA-N -1 3 280.276 0.516 50 10 CCCAHM C[C@@H](Cc1ccc(N)cc1)NC(=O)c1cc(=O)[n-]c(=O)[nH]1 ZINC000670419688 545233977 /nfs/dbraw/zinc/23/39/77/545233977.db2.gz GNDHIELQCSFOIZ-QMMMGPOBSA-N -1 3 288.307 0.831 50 10 CCCAHM COC(=O)C[C@@H]([NH2+]Cc1ccccc1[O-])C(=O)[O-] ZINC000000330297 169608977 /nfs/dbraw/zinc/60/89/77/169608977.db2.gz MGKIFNXJFGCNGY-SECBINFHSA-N -1 3 253.254 0.498 50 10 CCCAHM CN(C)c1ccc([C@@H]2[N-]S(=O)(=O)N=C2N)cc1 ZINC000000236052 289411533 /nfs/dbraw/zinc/41/15/33/289411533.db2.gz WZSGGJBEMARCKQ-VIFPVBQESA-N -1 3 254.315 0.209 50 10 CCCAHM CCN1C(=O)C(=O)c2c([O-])c(O)c(OC)cc2C1=O ZINC000078547573 279253825 /nfs/dbraw/zinc/25/38/25/279253825.db2.gz ZAJJYRAMSFNNLV-UHFFFAOYSA-N -1 3 265.221 0.291 50 10 CCCAHM Cn1ccc2c1nccc2-c1cnn(-c2nn[n-]n2)c1 ZINC000077286253 282721738 /nfs/dbraw/zinc/72/17/38/282721738.db2.gz AOCRRLWCJNMPMU-UHFFFAOYSA-N -1 3 266.268 0.939 50 10 CCCAHM CN(C)S(=O)(=O)c1ccc(N=Cc2c[n-][nH]c2=O)cc1 ZINC000100257888 349657067 /nfs/dbraw/zinc/65/70/67/349657067.db2.gz IDKFOMTUVKZFQS-VQHVLOKHSA-N -1 3 294.336 0.348 50 10 CCCAHM CCCCN1C(=O)C(=CNCCN(C)C)C(=O)[N-]C1=S ZINC000019994940 348075616 /nfs/dbraw/zinc/07/56/16/348075616.db2.gz TWVDIYLXDMFKAE-MDZDMXLPSA-N -1 3 298.412 0.065 50 10 CCCAHM