smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)NCCNC(=O)C[N@H+]1CCc2nn(C)c(=O)cc2C1 ZINC000078931532 185130474 /nfs/dbraw/zinc/13/04/74/185130474.db2.gz NHPRSPAIVDTMLQ-UHFFFAOYSA-N 1 2 307.354 -1.609 50 0 DAAALO CC(=O)NCCNC(=O)C[N@@H+]1CCc2nn(C)c(=O)cc2C1 ZINC000078931532 185130475 /nfs/dbraw/zinc/13/04/75/185130475.db2.gz NHPRSPAIVDTMLQ-UHFFFAOYSA-N 1 2 307.354 -1.609 50 0 DAAALO C[C@@H](C[NH+]1CCOCC1)NC(=O)c1cc(=O)n(C)c(=O)n1C ZINC000097831126 372850553 /nfs/dbraw/zinc/85/05/53/372850553.db2.gz QFIDFADCFWVACB-JTQLQIEISA-N 1 2 310.354 -1.466 50 0 DAAALO O=C(NCCCn1cc[nH+]c1)C(=O)Nc1c[nH]c(=O)[nH]c1=O ZINC000012323800 373068319 /nfs/dbraw/zinc/06/83/19/373068319.db2.gz IHDOACFEMFCPAJ-UHFFFAOYSA-N 1 2 306.282 -1.595 50 0 DAAALO C[NH+](C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)CCc1nnc(N)[nH]c1=O ZINC000223859575 373086583 /nfs/dbraw/zinc/08/65/83/373086583.db2.gz JEQFFUYPTQDWNB-UYZPKGHCSA-N 1 2 322.369 -1.487 50 0 DAAALO Cn1cc(S(=O)(=O)N2CC[NH+](C)CC2)c(=O)n(C)c1=O ZINC000036065940 373372166 /nfs/dbraw/zinc/37/21/66/373372166.db2.gz UQRZYQCPROUHSL-UHFFFAOYSA-N 1 2 302.356 -1.980 50 0 DAAALO O=C(NC[C@@]1([NH+]2CCOCC2)CCSC1)[C@H]1CNC(=O)N1 ZINC000089893898 373440344 /nfs/dbraw/zinc/44/03/44/373440344.db2.gz SGTBGTPFTAGRTL-MFKMUULPSA-N 1 2 314.411 -1.008 50 0 DAAALO CO[C@@H]1O[C@@H]2[C@H](CO)O[C@H](N3C=N[C@@H]4C(=[NH2+])NC=N[C@H]43)[C@H]2O1 ZINC000252629184 373503033 /nfs/dbraw/zinc/50/30/33/373503033.db2.gz UAOHRLPFCJOQSR-LYYBHPQFSA-N 1 2 311.298 -2.145 50 0 DAAALO Cn1c2[nH]c(NCC[NH+]3CCOCC3)nc2c(=O)n(C)c1=O ZINC000019815306 182153658 /nfs/dbraw/zinc/15/36/58/182153658.db2.gz BAASUQZVWLHLKR-UHFFFAOYSA-N 1 2 308.342 -1.296 50 0 DAAALO CC1(C)NC(=O)N(C[C@@H](O)C[NH+]2CCN(CCO)CC2)C1=O ZINC000071280187 373737967 /nfs/dbraw/zinc/73/79/67/373737967.db2.gz ONPAPFOWSLOKQJ-NSHDSACASA-N 1 2 314.386 -1.712 50 0 DAAALO CC1(C)NC(=O)N(C[C@H](O)C[NH+]2CCN(CCO)CC2)C1=O ZINC000071280186 373738455 /nfs/dbraw/zinc/73/84/55/373738455.db2.gz ONPAPFOWSLOKQJ-LLVKDONJSA-N 1 2 314.386 -1.712 50 0 DAAALO CN1C(=O)C[C@H](N2CC[NH+](CC(=O)N3CCCC3)CC2)C1=O ZINC000022135264 182310586 /nfs/dbraw/zinc/31/05/86/182310586.db2.gz XDUVLFPWZYIVFC-LBPRGKRZSA-N 1 2 308.382 -1.016 50 0 DAAALO CC(C)S(=O)(=O)NC1=NCN(CC[NH+]2CCOCC2)CN1 ZINC000040387363 183060316 /nfs/dbraw/zinc/06/03/16/183060316.db2.gz CREQHGJNAHUEGJ-UHFFFAOYSA-N 1 2 319.431 -1.177 50 0 DAAALO CN(C)C(=O)N1CC[NH+](Cc2cc(=O)n(C)c(=O)n2C)CC1 ZINC000040513762 183088349 /nfs/dbraw/zinc/08/83/49/183088349.db2.gz XRPPIIKVAMOPMQ-UHFFFAOYSA-N 1 2 309.370 -1.117 50 0 DAAALO Cn1c(C[N@H+](C)[C@H]2CCS(=O)(=O)C2)cc(=O)n(C)c1=O ZINC000056635556 184016420 /nfs/dbraw/zinc/01/64/20/184016420.db2.gz OEERUWFTNCXKOE-VIFPVBQESA-N 1 2 301.368 -1.297 50 0 DAAALO Cn1c(C[N@@H+](C)[C@H]2CCS(=O)(=O)C2)cc(=O)n(C)c1=O ZINC000056635556 184016423 /nfs/dbraw/zinc/01/64/23/184016423.db2.gz OEERUWFTNCXKOE-VIFPVBQESA-N 1 2 301.368 -1.297 50 0 DAAALO Cn1cc([C@@]2(C)CN(C(=O)CN3CC[NH2+]CC3=O)CCO2)cn1 ZINC000237709479 257238874 /nfs/dbraw/zinc/23/88/74/257238874.db2.gz AOKNYSXHKRICAL-OAHLLOKOSA-N 1 2 321.381 -1.074 50 0 DAAALO O=C(CCn1cc[nH+]c1)N1CCN(C(=O)Cn2cnnn2)CC1 ZINC000328759290 545649175 /nfs/dbraw/zinc/64/91/75/545649175.db2.gz WHNMJWCRXKFTAX-UHFFFAOYSA-N 1 2 318.341 -1.369 50 0 DAAALO CNC(=O)[C@H](O)CNc1cc(N2CCN(C)C(=O)C2)nc[nH+]1 ZINC000808047701 663846766 /nfs/dbraw/zinc/84/67/66/663846766.db2.gz TVQHXJYOTJAGLJ-SECBINFHSA-N 1 2 308.342 -1.726 50 0 DAAALO CNC(=O)[C@H](O)CNc1cc(N2CCN(C)C(=O)C2)[nH+]cn1 ZINC000808047701 663846768 /nfs/dbraw/zinc/84/67/68/663846768.db2.gz TVQHXJYOTJAGLJ-SECBINFHSA-N 1 2 308.342 -1.726 50 0 DAAALO O=C(C[C@@H]1C(=O)NCC[N@H+]1Cc1ccccc1)NC(CO)CO ZINC000072143079 191049128 /nfs/dbraw/zinc/04/91/28/191049128.db2.gz LWRDMXJFVVZZJR-CQSZACIVSA-N 1 2 321.377 -1.154 50 0 DAAALO O=C(C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccccc1)NC(CO)CO ZINC000072143079 191049129 /nfs/dbraw/zinc/04/91/29/191049129.db2.gz LWRDMXJFVVZZJR-CQSZACIVSA-N 1 2 321.377 -1.154 50 0 DAAALO O=C(Cn1[nH]c(=O)ccc1=O)N1CCO[C@]2(C1)C[NH2+]CCOC2 ZINC000072161820 191062892 /nfs/dbraw/zinc/06/28/92/191062892.db2.gz CHKKZYRJUVIFOP-AWEZNQCLSA-N 1 2 324.337 -1.834 50 0 DAAALO Cn1c2[nH]c(C[NH+]3CCC(C(N)=O)CC3)nc2c(=O)n(C)c1=O ZINC000004314877 181096477 /nfs/dbraw/zinc/09/64/77/181096477.db2.gz KXCNAFFXMVNBIX-UHFFFAOYSA-N 1 2 320.353 -1.342 50 0 DAAALO NC(=O)CNC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]1CCC(=O)N1 ZINC000004533589 181120688 /nfs/dbraw/zinc/12/06/88/181120688.db2.gz UYOSWIKLLFALHX-IUCAKERBSA-N 1 2 322.325 -2.683 50 0 DAAALO NC(=O)CNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]1CCC(=O)N1 ZINC000004533589 181120691 /nfs/dbraw/zinc/12/06/91/181120691.db2.gz UYOSWIKLLFALHX-IUCAKERBSA-N 1 2 322.325 -2.683 50 0 DAAALO CN(C)S(=O)(=O)N1C[C@H](CO)[C@H](C[NH+]2CCOCC2)C1 ZINC000091657129 193085489 /nfs/dbraw/zinc/08/54/89/193085489.db2.gz ZAEVKSGPTHHRFD-VXGBXAGGSA-N 1 2 307.416 -1.335 50 0 DAAALO Cn1c(=O)ccn(CC(=O)NCC(C)(C)[NH+]2CCOCC2)c1=O ZINC000048071885 372772474 /nfs/dbraw/zinc/77/24/74/372772474.db2.gz YMRULRSZIUZRQB-UHFFFAOYSA-N 1 2 324.381 -1.226 50 0 DAAALO O=C(c1cnc[nH]1)N1CC[N@H+](CCN2CCOCC2)C[C@@H](O)C1 ZINC000097546441 372847446 /nfs/dbraw/zinc/84/74/46/372847446.db2.gz BMLTUNMTDPAPLI-CYBMUJFWSA-N 1 2 323.397 -1.139 50 0 DAAALO O=C(c1cnc[nH]1)N1CC[N@@H+](CCN2CCOCC2)C[C@@H](O)C1 ZINC000097546441 372847455 /nfs/dbraw/zinc/84/74/55/372847455.db2.gz BMLTUNMTDPAPLI-CYBMUJFWSA-N 1 2 323.397 -1.139 50 0 DAAALO O=C(Cn1ncnn1)N1CCN(Cc2c[nH+]c[nH]2)C[C@@H](O)C1 ZINC000097076211 372847714 /nfs/dbraw/zinc/84/77/14/372847714.db2.gz RCYGXVLXUAQQMS-LLVKDONJSA-N 1 2 306.330 -1.899 50 0 DAAALO COCCNC(=O)CNc1c(=O)c(=O)c1N1CC[NH+](C)CC1 ZINC000101678087 373280888 /nfs/dbraw/zinc/28/08/88/373280888.db2.gz NUWUQMRJXYPGJX-UHFFFAOYSA-N 1 2 310.354 -1.791 50 0 DAAALO CCN1C(=O)[C@H]2C[N@H+](CC(=O)N3CCOCC3)CCN2C1=O ZINC000075106001 373286741 /nfs/dbraw/zinc/28/67/41/373286741.db2.gz MMJKJWRNPCYGJO-LLVKDONJSA-N 1 2 310.354 -1.187 50 0 DAAALO CCN1C(=O)[C@H]2C[N@@H+](CC(=O)N3CCOCC3)CCN2C1=O ZINC000075106001 373286748 /nfs/dbraw/zinc/28/67/48/373286748.db2.gz MMJKJWRNPCYGJO-LLVKDONJSA-N 1 2 310.354 -1.187 50 0 DAAALO Cn1c2ncn(C[C@H](O)C[NH+]3CCOCC3)c2c(=O)n(C)c1=O ZINC000019720315 182138175 /nfs/dbraw/zinc/13/81/75/182138175.db2.gz MPDQZYFYTXUHCN-SNVBAGLBSA-N 1 2 323.353 -1.873 50 0 biogenic DAAALO Cn1c(NCC[NH+]2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000019842859 182156267 /nfs/dbraw/zinc/15/62/67/182156267.db2.gz NOCGKNGPJDQHTB-UHFFFAOYSA-N 1 2 322.369 -1.285 50 0 biogenic DAAALO Cn1c(=O)ccn(CC(=O)N[C@@H]2CCc3[nH+]ccn3C2)c1=O ZINC000097197604 373670338 /nfs/dbraw/zinc/67/03/38/373670338.db2.gz APZHZMAAIVYDAQ-SNVBAGLBSA-N 1 2 303.322 -1.125 50 0 DAAALO Cn1c2nc3n(c2c(=O)[nH]c1=O)CCN3CC[NH+]1CCOCC1 ZINC000020503456 182225348 /nfs/dbraw/zinc/22/53/48/182225348.db2.gz YJVFAJRRPRZKLV-UHFFFAOYSA-N 1 2 320.353 -1.425 50 0 DAAALO COCC(=O)N1CC[NH+](Cc2cc(=O)n(C)c(=O)n2C)CC1 ZINC000040540690 183097228 /nfs/dbraw/zinc/09/72/28/183097228.db2.gz LVFROXUNAAUDGH-UHFFFAOYSA-N 1 2 310.354 -1.625 50 0 DAAALO NC(=O)Cn1cc(NC(=O)N2CCC[N@H+](CC(N)=O)CC2)cn1 ZINC000056501080 184013441 /nfs/dbraw/zinc/01/34/41/184013441.db2.gz KPIQYTMTHHXIRK-UHFFFAOYSA-N 1 2 323.357 -1.607 50 0 DAAALO NC(=O)Cn1cc(NC(=O)N2CCC[N@@H+](CC(N)=O)CC2)cn1 ZINC000056501080 184013442 /nfs/dbraw/zinc/01/34/42/184013442.db2.gz KPIQYTMTHHXIRK-UHFFFAOYSA-N 1 2 323.357 -1.607 50 0 DAAALO O=C(CN1CCNCC1=O)N1CCC[C@@H]1C[NH+]1CCOCC1 ZINC000238079873 257238142 /nfs/dbraw/zinc/23/81/42/257238142.db2.gz GNWQGQVNVUKJMS-CYBMUJFWSA-N 1 2 310.398 -1.259 50 0 DAAALO O=C(CN1CC[NH2+]CC1=O)N1CCC[C@@H]1CN1CCOCC1 ZINC000238079873 257238143 /nfs/dbraw/zinc/23/81/43/257238143.db2.gz GNWQGQVNVUKJMS-CYBMUJFWSA-N 1 2 310.398 -1.259 50 0 DAAALO Cc1c[nH]c(CNC(=O)c2cc3n(n2)C[C@H](O)CNC3=O)[nH+]1 ZINC000426740418 257243248 /nfs/dbraw/zinc/24/32/48/257243248.db2.gz IPPLMJIEEDKRQE-MRVPVSSYSA-N 1 2 304.310 -1.051 50 0 DAAALO Cn1c(C[N@H+](C)CCO)nnc1C1CCN(C(=O)CO)CC1 ZINC000077455487 409334303 /nfs/dbraw/zinc/33/43/03/409334303.db2.gz ZWIRELAIEKQHRD-UHFFFAOYSA-N 1 2 311.386 -1.063 50 0 DAAALO Cn1c(C[N@@H+](C)CCO)nnc1C1CCN(C(=O)CO)CC1 ZINC000077455487 409334305 /nfs/dbraw/zinc/33/43/05/409334305.db2.gz ZWIRELAIEKQHRD-UHFFFAOYSA-N 1 2 311.386 -1.063 50 0 DAAALO Cc1nn(C)c2nc[nH+]c(N3CCN4C(=O)CNC(=O)[C@H]4C3)c12 ZINC000072422360 563503324 /nfs/dbraw/zinc/50/33/24/563503324.db2.gz XOWPAZVDGHJHDC-SECBINFHSA-N 1 2 315.337 -1.181 50 0 DAAALO CC[NH+]1CCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)CC1 ZINC000033327152 372792782 /nfs/dbraw/zinc/79/27/82/372792782.db2.gz LOVUCGXVDIKQNK-UHFFFAOYSA-N 1 2 302.356 -1.302 50 0 DAAALO C[C@H](C[NH+]1CCOCC1)NC(=O)c1cc(=O)n(C)c(=O)n1C ZINC000097831127 372849582 /nfs/dbraw/zinc/84/95/82/372849582.db2.gz QFIDFADCFWVACB-SNVBAGLBSA-N 1 2 310.354 -1.466 50 0 DAAALO O=C(Cc1c[nH+]c[nH]1)N1CCN(Cc2cn[nH]n2)C[C@H](O)C1 ZINC000097797210 372850186 /nfs/dbraw/zinc/85/01/86/372850186.db2.gz CVMURAVYKSXCTG-LBPRGKRZSA-N 1 2 305.342 -1.224 50 0 DAAALO CCN1C(=O)[C@@H]2C[N@H+](CC(=O)N3CCOCC3)CCN2C1=O ZINC000075106000 373285453 /nfs/dbraw/zinc/28/54/53/373285453.db2.gz MMJKJWRNPCYGJO-NSHDSACASA-N 1 2 310.354 -1.187 50 0 DAAALO CCN1C(=O)[C@@H]2C[N@@H+](CC(=O)N3CCOCC3)CCN2C1=O ZINC000075106000 373285456 /nfs/dbraw/zinc/28/54/56/373285456.db2.gz MMJKJWRNPCYGJO-NSHDSACASA-N 1 2 310.354 -1.187 50 0 DAAALO O=C(NC[C@]1([NH+]2CCOCC2)CCSC1)[C@@H]1CNC(=O)N1 ZINC000089893895 373440103 /nfs/dbraw/zinc/44/01/03/373440103.db2.gz SGTBGTPFTAGRTL-GXFFZTMASA-N 1 2 314.411 -1.008 50 0 DAAALO CC[C@@H](CO)[NH+]1CCN(S(=O)(=O)N2CCOCC2)CC1 ZINC000089943535 373440172 /nfs/dbraw/zinc/44/01/72/373440172.db2.gz REKAICIWKCRQKG-LBPRGKRZSA-N 1 2 307.416 -1.048 50 0 DAAALO CO[C@@H]1O[C@@H]2[C@H](CO)O[C@H](N3C=N[C@@H]4C(=[NH2+])NC=N[C@@H]43)[C@H]2O1 ZINC000252629186 373503363 /nfs/dbraw/zinc/50/33/63/373503363.db2.gz UAOHRLPFCJOQSR-UMEGBAFESA-N 1 2 311.298 -2.145 50 0 DAAALO CCn1nc2c(cc1=O)C[N@@H+](CC(=O)NCCNC(C)=O)CC2 ZINC000078931463 373663231 /nfs/dbraw/zinc/66/32/31/373663231.db2.gz HUZRQXXACOTCNO-UHFFFAOYSA-N 1 2 321.381 -1.126 50 0 DAAALO CCn1nc2c(cc1=O)C[N@H+](CC(=O)NCCNC(C)=O)CC2 ZINC000078931463 373663242 /nfs/dbraw/zinc/66/32/42/373663242.db2.gz HUZRQXXACOTCNO-UHFFFAOYSA-N 1 2 321.381 -1.126 50 0 DAAALO Cn1c(OCC[NH+]2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000227144120 373691446 /nfs/dbraw/zinc/69/14/46/373691446.db2.gz OALIVMTXGXYCCC-UHFFFAOYSA-N 1 2 323.353 -1.318 50 0 DAAALO C[C@@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)[NH+]1CCC(O)CC1 ZINC000023993311 182371211 /nfs/dbraw/zinc/37/12/11/182371211.db2.gz YVKFFASLTTWNBY-QMMMGPOBSA-N 1 2 310.354 -1.306 50 0 DAAALO NC(=O)C1(CNC(=O)NCC[NH+]2CCOCC2)CCOCC1 ZINC000042950597 183320309 /nfs/dbraw/zinc/32/03/09/183320309.db2.gz KLGANLJLLXNGEC-UHFFFAOYSA-N 1 2 314.386 -1.100 50 0 DAAALO O=C(NC[C@@H](O)C[NH+]1CCOCC1)C(=O)Nc1c[nH]ccc1=O ZINC000044890554 183448415 /nfs/dbraw/zinc/44/84/15/183448415.db2.gz 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