smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ncccc1C[N@@H+]1CC[C@@]2(C1)Cn1c(=O)c([O-])nnc1CO2 ZINC000306124832 419408346 /nfs/dbraw/zinc/40/83/46/419408346.db2.gz CAOXMXMLWGXHHK-MRXNPFEDSA-N 0 2 345.359 -0.490 40 0 EBABLN COc1ncccc1C[N@H+]1CC[C@@]2(C1)Cn1c(=O)c([O-])nnc1CO2 ZINC000306124832 419408357 /nfs/dbraw/zinc/40/83/57/419408357.db2.gz CAOXMXMLWGXHHK-MRXNPFEDSA-N 0 2 345.359 -0.490 40 0 EBABLN COc1ncccc1C[N@@H+]1CC[C@@]2(C1)Cn1c(n[n-]c(=O)c1=O)CO2 ZINC000306124832 419408369 /nfs/dbraw/zinc/40/83/69/419408369.db2.gz CAOXMXMLWGXHHK-MRXNPFEDSA-N 0 2 345.359 -0.490 40 0 EBABLN COc1ncccc1C[N@H+]1CC[C@@]2(C1)Cn1c(n[n-]c(=O)c1=O)CO2 ZINC000306124832 419408376 /nfs/dbraw/zinc/40/83/76/419408376.db2.gz CAOXMXMLWGXHHK-MRXNPFEDSA-N 0 2 345.359 -0.490 40 0 EBABLN COc1ccccc1NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000005055883 375901999 /nfs/dbraw/zinc/90/19/99/375901999.db2.gz RGWAZUBYKYANNG-UHFFFAOYSA-N 0 2 325.346 -0.107 40 0 EBABLN O=C([O-])c1[nH]c(=O)n(C[C@@H]2CCCO2)c(=O)c1C[NH+]1CCOCC1 ZINC000222657152 419247526 /nfs/dbraw/zinc/24/75/26/419247526.db2.gz BDEXINFFFWLVLT-JTQLQIEISA-N 0 2 339.348 -0.754 40 0 EBABLN Nc1nc(N)c2c([nH+]1)O[C@@]1(C2)CCCN(C(=O)/C=C/C(=O)[O-])CC1 ZINC000257220954 379191403 /nfs/dbraw/zinc/19/14/03/379191403.db2.gz DMXXPHQMLLSPOI-FAAWYNLUSA-N 0 2 333.348 -0.032 40 0 EBABLN Nc1nc2c(c(N)[nH+]1)C[C@@]1(CCCN(C(=O)/C=C/C(=O)[O-])CC1)O2 ZINC000257220954 379191408 /nfs/dbraw/zinc/19/14/08/379191408.db2.gz DMXXPHQMLLSPOI-FAAWYNLUSA-N 0 2 333.348 -0.032 40 0 EBABLN CCC(=O)c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(OC)c1 ZINC000035361107 201388955 /nfs/dbraw/zinc/38/89/55/201388955.db2.gz ZLJVCXLTFBUWGK-UYJHQMFVSA-N 0 2 342.344 -0.533 40 0 EBABLN CS(=O)(=O)c1c[nH]nc1[C@@H]1COCCN1C(=O)c1cnc[nH]1 ZINC000257282971 379195243 /nfs/dbraw/zinc/19/52/43/379195243.db2.gz OWCJHDJLKHZCJM-VIFPVBQESA-N 0 2 325.350 -0.250 40 0 EBABLN O=C([O-])c1[nH]c(=O)n(Cc2ccco2)c(=O)c1C[NH+]1CCOCC1 ZINC000222656509 419247576 /nfs/dbraw/zinc/24/75/76/419247576.db2.gz OJZYKSOFCAKOSO-UHFFFAOYSA-N 0 2 335.316 -0.292 40 0 EBABLN COCCCn1c(=O)[nH]c(C(=O)[O-])c(C[NH+]2CCOCC2)c1=O ZINC000222654748 419247674 /nfs/dbraw/zinc/24/76/74/419247674.db2.gz JFZZVQPTUYTMIZ-UHFFFAOYSA-N 0 2 327.337 -0.897 40 0 EBABLN CS(=O)(=O)c1cn[nH]c1[C@@H]1CCN(S(=O)(=O)N2CCCC2)C1 ZINC000257315236 419302888 /nfs/dbraw/zinc/30/28/88/419302888.db2.gz VALWATROQPLLMO-SNVBAGLBSA-N 0 2 348.450 -0.057 40 0 EBABLN CS(=O)(=O)c1cn[nH]c1[C@H]1CCN(S(=O)(=O)c2cn[nH]c2)C1 ZINC000257241124 244244999 /nfs/dbraw/zinc/24/49/99/244244999.db2.gz HWRPOEQPKPKLTH-QMMMGPOBSA-N 0 2 345.406 -0.286 40 0 EBABLN COc1ncccc1C[N@@H+]1CC[C@]2(C1)Cn1c(=O)c([O-])nnc1CO2 ZINC000306124831 419408735 /nfs/dbraw/zinc/40/87/35/419408735.db2.gz CAOXMXMLWGXHHK-INIZCTEOSA-N 0 2 345.359 -0.490 40 0 EBABLN COc1ncccc1C[N@H+]1CC[C@]2(C1)Cn1c(=O)c([O-])nnc1CO2 ZINC000306124831 419408744 /nfs/dbraw/zinc/40/87/44/419408744.db2.gz CAOXMXMLWGXHHK-INIZCTEOSA-N 0 2 345.359 -0.490 40 0 EBABLN COc1ncccc1C[N@@H+]1CC[C@]2(C1)Cn1c(n[n-]c(=O)c1=O)CO2 ZINC000306124831 419408749 /nfs/dbraw/zinc/40/87/49/419408749.db2.gz CAOXMXMLWGXHHK-INIZCTEOSA-N 0 2 345.359 -0.490 40 0 EBABLN COc1ncccc1C[N@H+]1CC[C@]2(C1)Cn1c(n[n-]c(=O)c1=O)CO2 ZINC000306124831 419408757 /nfs/dbraw/zinc/40/87/57/419408757.db2.gz CAOXMXMLWGXHHK-INIZCTEOSA-N 0 2 345.359 -0.490 40 0 EBABLN CCOC(=O)CN1c2ccccc2C(=C2C(=O)NC(=O)NC2=O)C1=O ZINC000005458565 377382305 /nfs/dbraw/zinc/38/23/05/377382305.db2.gz YTXSBQHYFAFWHG-UHFFFAOYSA-N 0 2 343.295 -0.284 40 0 EBABLN CS(=O)(=O)c1c[nH]nc1[C@H]1COCCN1C(=O)c1cnc[nH]1 ZINC000257282970 379195362 /nfs/dbraw/zinc/19/53/62/379195362.db2.gz OWCJHDJLKHZCJM-SECBINFHSA-N 0 2 325.350 -0.250 40 0 EBABLN Nc1nc(N)c2c([nH+]1)O[C@]1(C2)COCCN(C(=O)CCC(=O)[O-])C1 ZINC000257331246 379408126 /nfs/dbraw/zinc/40/81/26/379408126.db2.gz XRYUZOCYLABGAM-AWEZNQCLSA-N 0 2 337.336 -0.962 40 0 EBABLN Nc1nc2c(c(N)[nH+]1)C[C@]1(COCCN(C(=O)CCC(=O)[O-])C1)O2 ZINC000257331246 379408137 /nfs/dbraw/zinc/40/81/37/379408137.db2.gz XRYUZOCYLABGAM-AWEZNQCLSA-N 0 2 337.336 -0.962 40 0 EBABLN Nc1cccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)c1 ZINC000005579308 377382635 /nfs/dbraw/zinc/38/26/35/377382635.db2.gz ZAVXXOXJXNKOFP-UHFFFAOYSA-N 0 2 335.392 -0.432 40 0 EBABLN CS(=O)(=O)c1cn[nH]c1[C@@H]1CCN(S(=O)(=O)c2cn[nH]c2)C1 ZINC000257241123 244244730 /nfs/dbraw/zinc/24/47/30/244244730.db2.gz HWRPOEQPKPKLTH-MRVPVSSYSA-N 0 2 345.406 -0.286 40 0 EBABLN Cc1nc(NS(C)(=O)=O)sc1C(=O)NCCN1CCOCC1 ZINC000225879054 242068239 /nfs/dbraw/zinc/06/82/39/242068239.db2.gz NVGZOKAQKAVDJA-UHFFFAOYSA-N 0 2 348.450 -0.115 40 0 EBABLN Nc1nc(N)c2c([nH+]1)O[C@@]1(C2)COCCN(C(=O)CCC(=O)[O-])C1 ZINC000257331247 379410058 /nfs/dbraw/zinc/41/00/58/379410058.db2.gz XRYUZOCYLABGAM-CQSZACIVSA-N 0 2 337.336 -0.962 40 0 EBABLN Nc1nc2c(c(N)[nH+]1)C[C@@]1(COCCN(C(=O)CCC(=O)[O-])C1)O2 ZINC000257331247 379410067 /nfs/dbraw/zinc/41/00/67/379410067.db2.gz XRYUZOCYLABGAM-CQSZACIVSA-N 0 2 337.336 -0.962 40 0 EBABLN Nc1nc(N)c2c([nH+]1)O[C@]1(C2)CCCN(C(=O)/C=C/C(=O)[O-])CC1 ZINC000257220955 379192797 /nfs/dbraw/zinc/19/27/97/379192797.db2.gz DMXXPHQMLLSPOI-XYBNCVKDSA-N 0 2 333.348 -0.032 40 0 EBABLN Nc1nc2c(c(N)[nH+]1)C[C@]1(CCCN(C(=O)/C=C/C(=O)[O-])CC1)O2 ZINC000257220955 379192803 /nfs/dbraw/zinc/19/28/03/379192803.db2.gz DMXXPHQMLLSPOI-XYBNCVKDSA-N 0 2 333.348 -0.032 40 0 EBABLN CS(=O)(=O)c1cn[nH]c1[C@H]1CCN(S(=O)(=O)N2CCCC2)C1 ZINC000257315235 419302228 /nfs/dbraw/zinc/30/22/28/419302228.db2.gz VALWATROQPLLMO-JTQLQIEISA-N 0 2 348.450 -0.057 40 0 EBABLN O=C([O-])c1[nH]c(=O)n(C[C@H]2CCCO2)c(=O)c1C[NH+]1CCOCC1 ZINC000222657217 419247951 /nfs/dbraw/zinc/24/79/51/419247951.db2.gz BDEXINFFFWLVLT-SNVBAGLBSA-N 0 2 339.348 -0.754 40 0 EBABLN CS(=O)(=O)c1c[nH]nc1[C@H]1COCCN1C(=O)c1ccn[nH]1 ZINC000257258124 379191313 /nfs/dbraw/zinc/19/13/13/379191313.db2.gz KSMCSLDTANOBQF-SECBINFHSA-N 0 2 325.350 -0.250 40 0 EBABLN CS(=O)(=O)c1c[nH]nc1[C@@H]1COCCN1C(=O)c1ccn[nH]1 ZINC000257258125 379193052 /nfs/dbraw/zinc/19/30/52/379193052.db2.gz KSMCSLDTANOBQF-VIFPVBQESA-N 0 2 325.350 -0.250 40 0 EBABLN CS(=O)(=O)N[C@@H]1C[N@H+](Cc2ccccc2OCC(=O)[O-])C[C@H]1O ZINC000257268879 244371307 /nfs/dbraw/zinc/37/13/07/244371307.db2.gz MNQKNEAGTGXYJJ-VXGBXAGGSA-N 0 2 344.389 -0.756 40 0 EBABLN CS(=O)(=O)N[C@@H]1C[N@@H+](Cc2ccccc2OCC(=O)[O-])C[C@H]1O ZINC000257268879 244371315 /nfs/dbraw/zinc/37/13/15/244371315.db2.gz MNQKNEAGTGXYJJ-VXGBXAGGSA-N 0 2 344.389 -0.756 40 0 EBABLN CCOC(=O)C(C(=O)OCC)n1c(=O)c2c(ncn2C)n(C)c1=O ZINC000013207544 375971447 /nfs/dbraw/zinc/97/14/47/375971447.db2.gz IUIUNYNYONARDI-UHFFFAOYSA-N 0 2 338.320 -0.899 40 0 EBABLN O=C([O-])CNc1nc(NCC[NH+]2CCOCC2)cc(C(F)(F)F)n1 ZINC000328987679 419507920 /nfs/dbraw/zinc/50/79/20/419507920.db2.gz IDVQCGAQOFLALE-UHFFFAOYSA-N 0 2 349.313 -0.420 40 0 EBABLN C[NH+]1CCN(C[C@H]2C[N@H+]3CC[C@H]2C[C@@H]3CNS(C)(=O)=O)CC1 ZINC000022926957 563651164 /nfs/dbraw/zinc/65/11/64/563651164.db2.gz JRPCDWWWPLMOIG-SOUVJXGZSA-N 0 2 330.498 -0.507 40 0 biogenic,in-vitro EBABLN