smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cn(/C(=N\O)c2cccnc2Oc2ccc(F)cc2)c[nH+]1 ZINC000072100991 191037114 /nfs/dbraw/zinc/03/71/14/191037114.db2.gz LSSSIQMRYPVTFM-HKWRFOASSA-N 1 2 312.304 3.202 1 30 DGEFLO C[C@H](C1=C(CC[N@H+](C)CC#N)Cc2ccccc21)c1cnccn1 ZINC000066099197 184389260 /nfs/dbraw/zinc/38/92/60/184389260.db2.gz OGTGPRXXTIEASF-HNNXBMFYSA-N 1 2 318.424 3.435 1 30 DGEFLO C[C@H](C1=C(CC[N@@H+](C)CC#N)Cc2ccccc21)c1cnccn1 ZINC000066099197 184389261 /nfs/dbraw/zinc/38/92/61/184389261.db2.gz OGTGPRXXTIEASF-HNNXBMFYSA-N 1 2 318.424 3.435 1 30 DGEFLO O=C(/C=C/c1ccccc1)c1cccc(O)c1C[NH+]1CCOCC1 ZINC000040918603 183149113 /nfs/dbraw/zinc/14/91/13/183149113.db2.gz HTAFOEICXKFMHD-MDZDMXLPSA-N 1 2 323.392 3.121 1 30 DGEFLO O=C1CCCC2=C1C1(CCC1)[NH+]=C(Nc1nc3ccccc3o1)N2 ZINC000064704932 184302595 /nfs/dbraw/zinc/30/25/95/184302595.db2.gz MQBNDSMQUYESIY-UHFFFAOYSA-N 1 2 322.368 3.129 1 30 DGEFLO C=C1C[N@H+]2CCc3c4ccccc4[nH]c3[C@@H]2C[C@H]1CC(=O)N(C)C ZINC000005833492 181287943 /nfs/dbraw/zinc/28/79/43/181287943.db2.gz BJEIILJEIDCRBZ-KSSFIOAISA-N 1 2 323.440 3.122 1 30 DGEFLO C=C1C[N@@H+]2CCc3c4ccccc4[nH]c3[C@@H]2C[C@H]1CC(=O)N(C)C ZINC000005833492 181287945 /nfs/dbraw/zinc/28/79/45/181287945.db2.gz BJEIILJEIDCRBZ-KSSFIOAISA-N 1 2 323.440 3.122 1 30 DGEFLO C/N=C1/SCC(=O)N1Cc1c2ccccc2[nH+]c2ccccc21 ZINC000095576462 185380670 /nfs/dbraw/zinc/38/06/70/185380670.db2.gz FSRDQAKUPLAFOS-VHEBQXMUSA-N 1 2 321.405 3.449 1 30 DGEFLO Cc1cc(C)cc(Oc2ccc(/C(=N/O)n3cc[nH+]c3)cn2)c1 ZINC000072181140 191072113 /nfs/dbraw/zinc/07/21/13/191072113.db2.gz JULLNTUTPDIIBQ-JZJYNLBNSA-N 1 2 308.341 3.371 1 30 DGEFLO CCCCCCCNC(=O)[C@H]1CS[C@H](c2ccccc2)[NH2+]1 ZINC000042924156 183318960 /nfs/dbraw/zinc/31/89/60/183318960.db2.gz FBAATAIPUGYEOF-NVXWUHKLSA-N 1 2 306.475 3.477 1 30 DGEFLO C=C1C[N@H+]2CCc3c4ccccc4[nH]c3[C@@H]2C[C@@H]1CC(=O)N(C)C ZINC000005833498 181287616 /nfs/dbraw/zinc/28/76/16/181287616.db2.gz BJEIILJEIDCRBZ-KDOFPFPSSA-N 1 2 323.440 3.122 1 30 DGEFLO C=C1C[N@@H+]2CCc3c4ccccc4[nH]c3[C@@H]2C[C@@H]1CC(=O)N(C)C ZINC000005833498 181287617 /nfs/dbraw/zinc/28/76/17/181287617.db2.gz BJEIILJEIDCRBZ-KDOFPFPSSA-N 1 2 323.440 3.122 1 30 DGEFLO O/N=C(/c1ccc(Oc2ccc(Cl)cc2)nc1)n1cc[nH+]c1 ZINC000072183712 191072546 /nfs/dbraw/zinc/07/25/46/191072546.db2.gz XVDQPJIFZKWLCA-CYVLTUHYSA-N 1 2 314.732 3.408 1 30 DGEFLO C=C1C[N@H+]2CCc3c4ccccc4[nH]c3[C@H]2C[C@H]1CC(=O)N(C)C ZINC000005833481 181287905 /nfs/dbraw/zinc/28/79/05/181287905.db2.gz BJEIILJEIDCRBZ-KBXCAEBGSA-N 1 2 323.440 3.122 1 30 DGEFLO C=C1C[N@@H+]2CCc3c4ccccc4[nH]c3[C@H]2C[C@H]1CC(=O)N(C)C ZINC000005833481 181287907 /nfs/dbraw/zinc/28/79/07/181287907.db2.gz BJEIILJEIDCRBZ-KBXCAEBGSA-N 1 2 323.440 3.122 1 30 DGEFLO COc1ccc2[nH+]ccc(NN=Cc3ccc4c(c3)OCO4)c2c1 ZINC000029135618 182553576 /nfs/dbraw/zinc/55/35/76/182553576.db2.gz OFMYADQAJLMNBU-KEBDBYFISA-N 1 2 321.336 3.418 1 30 DGEFLO C=CCn1nc(-c2ccc3ccccc3c2)c2c1nc[nH+]c2N ZINC000064503482 184298475 /nfs/dbraw/zinc/29/84/75/184298475.db2.gz STUXLJREBRDEOX-UHFFFAOYSA-N 1 2 301.353 3.415 1 30 DGEFLO COc1ccc(Oc2ncccc2/C(=N/O)n2c[nH+]c(C)c2)cc1 ZINC000072180652 191072489 /nfs/dbraw/zinc/07/24/89/191072489.db2.gz IOMLCBJVNSUJLU-SILNSSARSA-N 1 2 324.340 3.072 1 30 DGEFLO CC[N+](C)(CC)CCS/C(=N\O)C(=O)c1ccc(F)cc1 ZINC000040800946 183135312 /nfs/dbraw/zinc/13/53/12/183135312.db2.gz VCAFSEAKMILNQL-UHFFFAOYSA-O 1 2 313.418 3.016 1 30 DGEFLO Cn1c[nH+]cc1C#Cc1ccc2c(c1)oc1ccccc1c2=O ZINC000061969061 184198768 /nfs/dbraw/zinc/19/87/68/184198768.db2.gz VBPSBLDPGAJGFX-UHFFFAOYSA-N 1 2 300.317 3.080 3 30 DGEFLO CCc1ccc(Oc2ncccc2/C(=N/O)n2cc[nH+]c2)cc1 ZINC000072101037 191036818 /nfs/dbraw/zinc/03/68/18/191036818.db2.gz YXNYFXGRYSOUAK-SILNSSARSA-N 1 2 308.341 3.317 1 30 DGEFLO N#Cc1ccc(Cn2cc[nH+]c2)c2oc3ccccc3c(=O)c12 ZINC000003927478 181058115 /nfs/dbraw/zinc/05/81/15/181058115.db2.gz QNFMJFCMHIQSTD-UHFFFAOYSA-N 1 2 301.305 3.063 1 30 DGEFLO N#Cc1ccc(Cn2cc[nH+]c2)cc1OCCc1ccccc1 ZINC000028256283 581101023 /nfs/dbraw/zinc/10/10/23/581101023.db2.gz JVQYMSCCLBZQOV-UHFFFAOYSA-N 1 2 303.365 3.425 1 30 DGEFLO COc1cc(O)c(C(=O)/C=C/c2ccccc2)cc1C[NH+](C)C ZINC000040836334 183140397 /nfs/dbraw/zinc/14/03/97/183140397.db2.gz BOPGYZDMAGFGJF-MDZDMXLPSA-N 1 2 311.381 3.359 1 30 DGEFLO CCOC(=O)C1=C(O)C=C([NH+](CC)CC)C[C@H]1c1ccccc1 ZINC000040936478 183148800 /nfs/dbraw/zinc/14/88/00/183148800.db2.gz QMPXLPPBSFTAGJ-WMZOPIPTSA-N 1 2 315.413 3.148 1 30 DGEFLO CCOC(=O)C1=C(O)C=C([NH+](CC)CC)C[C@@H]1c1ccccc1 ZINC000040936480 183149034 /nfs/dbraw/zinc/14/90/34/183149034.db2.gz QMPXLPPBSFTAGJ-SJLPKXTDSA-N 1 2 315.413 3.148 1 30 DGEFLO CCOC(=O)C1=C(O)C=C([NH+](CC)CC)C[C@H]1c1ccccc1 ZINC000040936476 183149292 /nfs/dbraw/zinc/14/92/92/183149292.db2.gz QMPXLPPBSFTAGJ-FUHWJXTLSA-N 1 2 315.413 3.148 1 30 DGEFLO O=C1CCC2=C1C1(CCCC1)[NH+]=C(Nc1nc3ccccc3o1)N2 ZINC000064586032 184301262 /nfs/dbraw/zinc/30/12/62/184301262.db2.gz WUTZCYPFONIAPW-UHFFFAOYSA-N 1 2 322.368 3.129 1 30 DGEFLO O/N=C(/c1ccnc(Oc2ccc(Cl)cc2)c1)n1cc[nH+]c1 ZINC000072180444 191072696 /nfs/dbraw/zinc/07/26/96/191072696.db2.gz YBYUDKSZLIYAMN-CYVLTUHYSA-N 1 2 314.732 3.408 1 30 DGEFLO C=CCNc1ccc(-c2cnnc3cc(OC)c(OC)cc32)c[nH+]1 ZINC000073310898 191303884 /nfs/dbraw/zinc/30/38/84/191303884.db2.gz CTKZFHHDKNYWBY-UHFFFAOYSA-N 1 2 322.368 3.307 1 30 DGEFLO CCCCCCCNC(=O)[C@H]1CS[C@@H](c2ccccc2)[NH2+]1 ZINC000042924159 183319373 /nfs/dbraw/zinc/31/93/73/183319373.db2.gz FBAATAIPUGYEOF-WBVHZDCISA-N 1 2 306.475 3.477 1 30 DGEFLO CCOC(=O)C1=C(O)C=C([NH+](CC)CC)C[C@@H]1c1ccccc1 ZINC000040936482 183148831 /nfs/dbraw/zinc/14/88/31/183148831.db2.gz QMPXLPPBSFTAGJ-AEFFLSMTSA-N 1 2 315.413 3.148 1 30 DGEFLO Cc1ccc([C@@H](CC[NH+](C)C)NC(=O)C#Cc2ccccc2)cc1 ZINC000028654008 182534299 /nfs/dbraw/zinc/53/42/99/182534299.db2.gz PJUTZPFXQFDNKQ-HXUWFJFHSA-N 1 2 320.436 3.156 1 30 DGEFLO