smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@@H+](CCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])Cc1cnc2nc(N)nc(N)c2n1 ZINC000004772212 562943572 /nfs/dbraw/zinc/94/35/72/562943572.db2.gz LVMVXQIJHHTGBR-NSHDSACASA-N -1 1 434.457 -0.380 1 0 IBAFMM CC(=O)OC[C@H]1O[C@@H](n2c3nc(N)[n-]c(=O)c3sc2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000004781331 562943563 /nfs/dbraw/zinc/94/35/63/562943563.db2.gz JCBNBPGERWWBNS-NZHONMPCSA-N -1 1 442.406 -0.948 1 0 IBAFMM CC(=O)Cn1c(=O)[n-]c2c(ccn(CC(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C)c2=O)c1=O ZINC000013746980 563004138 /nfs/dbraw/zinc/00/41/38/563004138.db2.gz QCYCQKKFHIKCGD-GFCCVEGCSA-N -1 1 444.366 -0.287 1 0 IBAFMM CC(=O)Cn1c(=O)[n-]c2c(ccn(CC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c2=O)c1=O ZINC000013746982 563004158 /nfs/dbraw/zinc/00/41/58/563004158.db2.gz QCYCQKKFHIKCGD-LBPRGKRZSA-N -1 1 444.366 -0.287 1 0 IBAFMM Nc1nc2c(c(=O)[nH]1)C[C@H]([NH2+]Cc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2 ZINC000013820127 563009929 /nfs/dbraw/zinc/00/99/29/563009929.db2.gz OLNLRVHYZZQGBF-JSGCOSHPSA-N -1 1 444.448 -0.474 1 0 IBAFMM Nc1nc2c(c(=O)[nH]1)C[C@@H]([NH2+]Cc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2 ZINC000013820129 563009952 /nfs/dbraw/zinc/00/99/52/563009952.db2.gz OLNLRVHYZZQGBF-OCCSQVGLSA-N -1 1 444.448 -0.474 1 0 IBAFMM NS(=O)(=O)c1ccc(NC(=S)NCCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)[O-])cc1 ZINC000013835664 563012167 /nfs/dbraw/zinc/01/21/67/563012167.db2.gz ZDBVGUINZAENHX-ZDUSSCGKSA-N -1 1 440.507 -0.454 1 0 IBAFMM NS(=O)(=O)c1ccc(NC(=S)N[C@@H](Cc2cnc[nH]2)C(=O)NCC(=O)[O-])cc1 ZINC000013835665 563012183 /nfs/dbraw/zinc/01/21/83/563012183.db2.gz NMAZHZSPSGSCEM-LBPRGKRZSA-N -1 1 426.480 -0.844 1 0 IBAFMM CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CCSC)C(=O)[O-] ZINC000026833432 563037275 /nfs/dbraw/zinc/03/72/75/563037275.db2.gz QADCUGMZMGDBPV-YTFOTSKYSA-N -1 1 448.586 -0.700 1 0 IBAFMM NS(=O)(=O)c1ccc(NC(=S)NCCC(=O)N[C@H](Cc2cnc[nH]2)C(=O)[O-])cc1 ZINC000027549964 563043448 /nfs/dbraw/zinc/04/34/48/563043448.db2.gz ZDBVGUINZAENHX-CYBMUJFWSA-N -1 1 440.507 -0.454 1 0 IBAFMM NS(=O)(=O)c1ccc(NC(=S)N[C@H](Cc2cnc[nH]2)C(=O)NCC(=O)[O-])cc1 ZINC000027554414 563043660 /nfs/dbraw/zinc/04/36/60/563043660.db2.gz NMAZHZSPSGSCEM-GFCCVEGCSA-N -1 1 426.480 -0.844 1 0 IBAFMM Nc1nc2c(c(=O)[nH]1)C[C@@H]([NH2+]Cc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2 ZINC000027710438 563045678 /nfs/dbraw/zinc/04/56/78/563045678.db2.gz OLNLRVHYZZQGBF-TZMCWYRMSA-N -1 1 444.448 -0.474 1 0 IBAFMM Nc1nc2c(c(=O)[nH]1)C[C@H]([NH2+]Cc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2 ZINC000027710441 563045630 /nfs/dbraw/zinc/04/56/30/563045630.db2.gz OLNLRVHYZZQGBF-GXTWGEPZSA-N -1 1 444.448 -0.474 1 0 IBAFMM Cc1nc(CC(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(CSc4c[nH]nn4)CS[C@@H]23)no1 ZINC000027755973 563046775 /nfs/dbraw/zinc/04/67/75/563046775.db2.gz ONPURUYFONJARK-FZMZJTMJSA-N -1 1 437.463 -0.430 1 0 IBAFMM Cc1nc(CC(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4c[nH]nn4)CS[C@@H]23)no1 ZINC000027755983 563046808 /nfs/dbraw/zinc/04/68/08/563046808.db2.gz ONPURUYFONJARK-RISCZKNCSA-N -1 1 437.463 -0.430 1 0 IBAFMM Cc1nc(CC(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(CSc4c[nH]nn4)CS[C@H]23)no1 ZINC000027755992 563046812 /nfs/dbraw/zinc/04/68/12/563046812.db2.gz ONPURUYFONJARK-SMDDNHRTSA-N -1 1 437.463 -0.430 1 0 IBAFMM Cc1nc(CC(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4c[nH]nn4)CS[C@H]23)no1 ZINC000027756002 563046842 /nfs/dbraw/zinc/04/68/42/563046842.db2.gz ONPURUYFONJARK-BXUZGUMPSA-N -1 1 437.463 -0.430 1 0 IBAFMM CSCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)[O-])C(N)=O ZINC000027765435 563047040 /nfs/dbraw/zinc/04/70/40/563047040.db2.gz UXKQLDYBPWULKJ-BPUTZDHNSA-N -1 1 449.533 -0.280 1 0 IBAFMM NC(=O)CC[C@H](NC(=O)c1ccc(NC[C@@H]2CNc3nc(N)[nH]c(=O)c3N2)cc1)C(=O)[O-] ZINC000028764808 563064001 /nfs/dbraw/zinc/06/40/01/563064001.db2.gz GIPGZOYCBZBYHG-NEPJUHHUSA-N -1 1 444.452 -0.881 1 0 IBAFMM NC(=O)CC[C@H](NC(=O)c1ccc(NC[C@H]2CNc3nc(N)[nH]c(=O)c3N2)cc1)C(=O)[O-] ZINC000028764809 563064014 /nfs/dbraw/zinc/06/40/14/563064014.db2.gz GIPGZOYCBZBYHG-RYUDHWBXSA-N -1 1 444.452 -0.881 1 0 IBAFMM O=C([O-])CN1CCN(CC[NH+](CC(=O)[O-])Cc2ccccc2)CC[N@@H+](CC(=O)[O-])CC1 ZINC000029053142 563073154 /nfs/dbraw/zinc/07/31/54/563073154.db2.gz GQUJXGXJAOLYNX-UHFFFAOYSA-N -1 1 436.509 -0.338 1 0 IBAFMM O=C([O-])CN1CCN(CC[NH+](CC(=O)[O-])Cc2ccccc2)CC[N@H+](CC(=O)[O-])CC1 ZINC000029053142 563073153 /nfs/dbraw/zinc/07/31/53/563073153.db2.gz GQUJXGXJAOLYNX-UHFFFAOYSA-N -1 1 436.509 -0.338 1 0 IBAFMM O=C([O-])CN1CCN(CC[N@@H+](CC(=O)[O-])Cc2ccccc2)CC[NH+](CC(=O)[O-])CC1 ZINC000029053142 563073151 /nfs/dbraw/zinc/07/31/51/563073151.db2.gz GQUJXGXJAOLYNX-UHFFFAOYSA-N -1 1 436.509 -0.338 1 0 IBAFMM NS(=O)(=O)c1cc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NCC(=O)[O-])ccc1Cl ZINC000029479913 563080996 /nfs/dbraw/zinc/08/09/96/563080996.db2.gz LBJJOMPPSOOUCI-NSHDSACASA-N -1 1 429.842 -0.748 1 0 IBAFMM NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](CC(=O)[O-])NC(=O)c1ccc2[nH]nnc2c1 ZINC000029553308 563082035 /nfs/dbraw/zinc/08/20/35/563082035.db2.gz AGYZNRHTXLCKTA-GJZGRUSLSA-N -1 1 425.405 -0.861 1 0 IBAFMM N=C(N)c1noc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])n1 ZINC000036107711 563091021 /nfs/dbraw/zinc/09/10/21/563091021.db2.gz QJGIVHHUQCLODB-KGLIPLIRSA-N -1 1 447.496 -0.250 1 0 IBAFMM CN[C@H](C(=O)NCCCCCCO[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)c1ccc(C(=O)[O-])[nH]1 ZINC000040440009 563103680 /nfs/dbraw/zinc/10/36/80/563103680.db2.gz FMJIQHABQOTJJG-SFDVQYEVSA-N -1 1 443.497 -0.506 1 0 IBAFMM Cc1ccc(S(=O)(=O)N(CCOC[P@](=O)([O-])O)Cn2ccc(=O)[nH]c2=O)cc1 ZINC000043060205 563117585 /nfs/dbraw/zinc/11/75/85/563117585.db2.gz ODJAUQMNTOVEJT-UHFFFAOYSA-N -1 1 433.379 -0.355 1 0 IBAFMM Cc1ccc(S(=O)(=O)N(CCOC[P@](=O)([O-])O)Cn2cc(C)c(=O)[nH]c2=O)cc1 ZINC000043066684 563117933 /nfs/dbraw/zinc/11/79/33/563117933.db2.gz FSJQXPJTAXREIT-UHFFFAOYSA-N -1 1 447.406 -0.046 1 0 IBAFMM Cc1ccc(S(=O)(=O)N(CCOC[P@](=O)([O-])O)Cn2ccc(N)nc2=O)cc1 ZINC000043073547 563118136 /nfs/dbraw/zinc/11/81/36/563118136.db2.gz VRSNSPOLXXCACA-UHFFFAOYSA-N -1 1 432.395 -0.066 1 0 IBAFMM CC(C)[C@H](NC(=O)CN1C(=O)CC[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C1=O)C(=O)[O-] ZINC000058568429 563144582 /nfs/dbraw/zinc/14/45/82/563144582.db2.gz ZAPYCRBFYVMEME-MPGHIAIKSA-N -1 1 432.477 -0.584 1 0 IBAFMM CC(C)C[C@H](NC(=O)CN1C(=O)CC[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C1=O)C(=O)[O-] ZINC000058581507 563144968 /nfs/dbraw/zinc/14/49/68/563144968.db2.gz JWCWQSOKEXNPTA-ULQDDVLXSA-N -1 1 446.504 -0.194 1 0 IBAFMM Cc1cc([O-])c2c(=O)c3c(cc-2o1)O[C@H](C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 ZINC000084732402 563178743 /nfs/dbraw/zinc/17/87/43/563178743.db2.gz KHWKLNXMSVVKCH-JJDILSOYSA-N -1 1 438.429 -0.294 1 0 IBAFMM COc1cc(OC)c(C(=O)c2ccc([O-])cc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000095574907 563185439 /nfs/dbraw/zinc/18/54/39/563185439.db2.gz FRRSUSRGXMCMFL-CMWLGVBASA-N -1 1 436.413 -0.181 1 0 IBAFMM COc1cc([O-])cc(OC)c1C(=O)c1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000095919248 291306181 /nfs/dbraw/zinc/30/61/81/291306181.db2.gz NMGIRFPWLFHZJA-CMWLGVBASA-N -1 1 436.413 -0.181 1 0 biogenic,in-vitro IBAFMM O=c1[n-]c(=O)c(Br)c(NCCNc2[nH]c(=O)[nH]c(=O)c2Br)[nH]1 ZINC000096300318 563197439 /nfs/dbraw/zinc/19/74/39/563197439.db2.gz IQFHDRHHKLOUHV-UHFFFAOYSA-N -1 1 438.036 -0.511 1 0 IBAFMM