smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](NC(=O)c1n[nH]c2ccccc21)C(=O)N1CC[C@@H]([NH3+])C1 ZINC000160320236 158354083 /nfs/dbraw/zinc/35/40/83/158354083.db2.gz ROVBNOSVAZCJFZ-NXEZZACHSA-N 1 1 301.350 0.241 50 70 DCIAMO C[NH+]1CCN(C(=O)N[C@@H]2CCOC[C@H]2Oc2ccccn2)CC1 ZINC000218601496 257273909 /nfs/dbraw/zinc/27/39/09/257273909.db2.gz UAXPZAAYMRVBPH-ZIAGYGMSSA-N 1 1 320.393 0.575 50 70 DCIAMO O=C(CN1CCOCC1)N[C@H]1CCC[N@H+](Cc2cccnc2)C1 ZINC000218235686 395842048 /nfs/dbraw/zinc/84/20/48/395842048.db2.gz LOXNMDLLCWOQIJ-INIZCTEOSA-N 1 1 318.421 0.494 50 70 DCIAMO O=C(CN1CCOCC1)N[C@H]1CCC[N@@H+](Cc2cccnc2)C1 ZINC000218235686 395842050 /nfs/dbraw/zinc/84/20/50/395842050.db2.gz LOXNMDLLCWOQIJ-INIZCTEOSA-N 1 1 318.421 0.494 50 70 DCIAMO COCC[N@H+]1CC[C@@H](CN(C)C(=O)c2[nH]nc(N)c2Cl)C1 ZINC000217791040 395840317 /nfs/dbraw/zinc/84/03/17/395840317.db2.gz OANFUQJIMWQBLM-VIFPVBQESA-N 1 1 315.805 0.686 50 70 DCIAMO CC(C)[C@H](NC(=O)CN1CCC[N@@H+](C)CC1)c1ncnn1C ZINC000218290178 395842122 /nfs/dbraw/zinc/84/21/22/395842122.db2.gz DUHMVFQSQCRADA-AWEZNQCLSA-N 1 1 308.430 0.266 50 70 DCIAMO C[C@H](NC(=O)c1n[nH]c2ccccc21)C(=O)N1CC[C@@H]([NH3+])C1 ZINC000160320076 158354296 /nfs/dbraw/zinc/35/42/96/158354296.db2.gz ROVBNOSVAZCJFZ-VHSXEESVSA-N 1 1 301.350 0.241 50 70 DCIAMO CCCC[N@H+]1CCN(c2nc(N)nc3nc[nH]c32)C[C@@H](O)C1 ZINC000216906611 395837558 /nfs/dbraw/zinc/83/75/58/395837558.db2.gz BRRIQTRHWTUGSL-JTQLQIEISA-N 1 1 305.386 0.218 50 70 DCIAMO C[NH+]1CCC(N2CCN(C(=O)c3ccncc3O)CC2)CC1 ZINC000217719805 395840354 /nfs/dbraw/zinc/84/03/54/395840354.db2.gz XSJLCYSUNDJLDR-UHFFFAOYSA-N 1 1 304.394 0.639 50 70 DCIAMO Cn1c2ccccc2cc(C[NH+]2CCN(CCO)CC2)c1=O ZINC000218771092 545940524 /nfs/dbraw/zinc/94/05/24/545940524.db2.gz SEZZXZATWHRXND-UHFFFAOYSA-N 1 1 301.390 0.648 50 70 DCIAMO CN(C)C(=O)CN1CCCN(C(=O)c2ccncc2O)CC1 ZINC000217153083 563713259 /nfs/dbraw/zinc/71/32/59/563713259.db2.gz LGCDDDPXELBYTK-UHFFFAOYSA-N 1 1 306.366 0.023 50 70 DCIAMO C[NH+](C)[C@H](C(=O)NCCc1noc(CO)n1)c1ccc(F)cc1 ZINC000216957393 395837219 /nfs/dbraw/zinc/83/72/19/395837219.db2.gz DJFHLYQJYMTKKX-AWEZNQCLSA-N 1 1 322.340 0.663 50 70 DCIAMO NC(=O)c1cccc(N2CC[N@@H+](Cc3ccco3)C[C@@H](O)C2)n1 ZINC000216930761 395837540 /nfs/dbraw/zinc/83/75/40/395837540.db2.gz PNLSUOJGOXEVAF-GFCCVEGCSA-N 1 1 316.361 0.457 50 70 DCIAMO COCCn1c(C)cc(C)c(C(=O)N2CC[NH+](C)CC2)c1=O ZINC000218615112 563716934 /nfs/dbraw/zinc/71/69/34/563716934.db2.gz ZFXSWYUADJAPAZ-UHFFFAOYSA-N 1 1 307.394 0.499 50 70 DCIAMO C[N@@H+]1C[C@H](NC(=O)CCC(=O)c2ccc(F)cc2)C[C@H]1CO ZINC000218261475 395842269 /nfs/dbraw/zinc/84/22/69/395842269.db2.gz ORNZPMFAJYHBGH-KGLIPLIRSA-N 1 1 308.353 0.970 50 70 DCIAMO C[N@H+]1C[C@H](NC(=O)CCC(=O)c2ccc(F)cc2)C[C@H]1CO ZINC000218261475 395842270 /nfs/dbraw/zinc/84/22/70/395842270.db2.gz ORNZPMFAJYHBGH-KGLIPLIRSA-N 1 1 308.353 0.970 50 70 DCIAMO CC[N@H+]1C[C@H](NC(=O)c2nnc3nc(C)cc(C)n32)[C@@H](OC)C1 ZINC000218770960 545940832 /nfs/dbraw/zinc/94/08/32/545940832.db2.gz HCMVMHBEANUVTP-RYUDHWBXSA-N 1 1 318.381 0.190 50 70 DCIAMO Cc1nn(CCO)c(C)c1C[N@@H+]1CCCn2nc(CO)cc2C1 ZINC000217136528 563713023 /nfs/dbraw/zinc/71/30/23/563713023.db2.gz BOGKYQFBWUIICA-UHFFFAOYSA-N 1 1 319.409 0.587 50 70 DCIAMO Cc1nn(CCO)c(C)c1C[N@H+]1CCCn2nc(CO)cc2C1 ZINC000217136528 563713025 /nfs/dbraw/zinc/71/30/25/563713025.db2.gz BOGKYQFBWUIICA-UHFFFAOYSA-N 1 1 319.409 0.587 50 70 DCIAMO CN1CCC[C@@]2(CCN(C(=O)CN3CCC[N@@H+](C)CC3)C2)C1=O ZINC000217901116 416327624 /nfs/dbraw/zinc/32/76/24/416327624.db2.gz QGDRGNWHWDWPAI-KRWDZBQOSA-N 1 1 322.453 0.095 50 70 DCIAMO Nc1cccc(C(=O)N2CCC([N@H+]3CCC[C@H](O)C3)CC2)n1 ZINC000216944142 395837430 /nfs/dbraw/zinc/83/74/30/395837430.db2.gz BCOOFEFKFGKLFW-ZDUSSCGKSA-N 1 1 304.394 0.725 50 70 DCIAMO CNC(=O)[C@@H](NC(=O)CC[NH+]1CCOCC1)c1ccccc1 ZINC000218698370 545940255 /nfs/dbraw/zinc/94/02/55/545940255.db2.gz NLYCKMBNIDEQMA-HNNXBMFYSA-N 1 1 305.378 0.312 50 70 DCIAMO Cc1cnn(C)c1CN1CC[N@H+](C2CCOCC2)C[C@@H](O)C1 ZINC000217026422 395837929 /nfs/dbraw/zinc/83/79/29/395837929.db2.gz HZBIHDIAWVAEMF-HNNXBMFYSA-N 1 1 308.426 0.386 50 70 DCIAMO CC(C)c1[nH+]ccn1[C@@H](C)C(=O)NCCc1noc(CO)n1 ZINC000217846238 395840311 /nfs/dbraw/zinc/84/03/11/395840311.db2.gz GDCPQVQCMLXQTN-JTQLQIEISA-N 1 1 307.354 0.802 50 70 DCIAMO Nc1ncccc1CN1CC[N@H+](C2CCOCC2)C[C@@H](O)C1 ZINC000217772233 395840600 /nfs/dbraw/zinc/84/06/00/395840600.db2.gz VDTUEFOKSFPMJR-HNNXBMFYSA-N 1 1 306.410 0.321 50 70 DCIAMO CCN(Cc1nc(COC)no1)C(=O)C[N@@H+]1CCC[C@H](O)C1 ZINC000218415477 395842869 /nfs/dbraw/zinc/84/28/69/395842869.db2.gz YBJAEHGXEVOUSC-NSHDSACASA-N 1 1 312.370 0.021 50 70 DCIAMO CCN(Cc1nc(COC)no1)C(=O)C[N@H+]1CCC[C@H](O)C1 ZINC000218415477 395842872 /nfs/dbraw/zinc/84/28/72/395842872.db2.gz YBJAEHGXEVOUSC-NSHDSACASA-N 1 1 312.370 0.021 50 70 DCIAMO COc1cc2[nH+]c(N[C@@H]3COCC[C@H]3O)nc(N)c2cc1OC ZINC000218519547 395843004 /nfs/dbraw/zinc/84/30/04/395843004.db2.gz DCWCLLCFEPHAHY-GHMZBOCLSA-N 1 1 320.349 0.791 50 70 DCIAMO CCc1[nH+]ccn1CCCNC(=O)Cc1c(C)nc(C)[nH]c1=O ZINC000217892952 395840869 /nfs/dbraw/zinc/84/08/69/395840869.db2.gz JQHVTEUHHDYAPK-UHFFFAOYSA-N 1 1 317.393 0.895 50 70 DCIAMO Cc1ccc2c(c1)c(CNC(=O)C[N@@H+]1CCC[C@@H](O)C1)nn2C ZINC000218728314 545939982 /nfs/dbraw/zinc/93/99/82/545939982.db2.gz ZZSDZLGEQQPWEQ-CYBMUJFWSA-N 1 1 316.405 0.955 50 70 DCIAMO Cc1ccc2c(c1)c(CNC(=O)C[N@H+]1CCC[C@@H](O)C1)nn2C ZINC000218728314 545939989 /nfs/dbraw/zinc/93/99/89/545939989.db2.gz ZZSDZLGEQQPWEQ-CYBMUJFWSA-N 1 1 316.405 0.955 50 70 DCIAMO Cc1[nH+]ccn1CCC(=O)N1Cc2nc(C)n(C)c(=O)c2C1 ZINC000217564385 395839605 /nfs/dbraw/zinc/83/96/05/395839605.db2.gz GXBCBLUDCJPAGQ-UHFFFAOYSA-N 1 1 301.350 0.526 50 70 DCIAMO O[C@@H]1CN(c2ncnc3nc[nH]c32)CC[N@@H+](Cc2ccco2)C1 ZINC000216966824 275059153 /nfs/dbraw/zinc/05/91/53/275059153.db2.gz IPFZKMHFECTRMR-NSHDSACASA-N 1 1 314.349 0.629 50 70 DCIAMO [NH3+][C@@H]1CCN(C(=O)CCN2CCN(c3ccccn3)CC2)C1 ZINC000160189108 197391966 /nfs/dbraw/zinc/39/19/66/197391966.db2.gz VWZTYOPUJRVZGE-CQSZACIVSA-N 1 1 303.410 0.153 50 70 DCIAMO CC1CCN(Cc2ccc(C(=O)NCc3n[nH]c(=O)[n-]3)o2)CC1 ZINC000217391049 395838440 /nfs/dbraw/zinc/83/84/40/395838440.db2.gz FIUCLKQSRQAEAK-UHFFFAOYSA-N 1 1 319.365 0.853 50 70 DCIAMO Cn1cc([C@@H](NC(=O)CC[NH+]2CCOCC2)C2CC(O)C2)cn1 ZINC000218406624 395842963 /nfs/dbraw/zinc/84/29/63/395842963.db2.gz HWYZAIUNZLSFBA-PXCJXSSVSA-N 1 1 322.409 0.071 50 70 DCIAMO C[C@H](O)C(=O)N1CCN(CC[N@@H+](C)Cc2ccc(F)cc2)CC1 ZINC000161308733 416011033 /nfs/dbraw/zinc/01/10/33/416011033.db2.gz QDYZOEGHTXVHKZ-AWEZNQCLSA-N 1 1 323.412 0.783 50 70 DCIAMO Cc1nnnn1CCC(=O)N1CC[N@@H+](C)[C@@H](c2ccccc2)C1 ZINC000217639664 395839796 /nfs/dbraw/zinc/83/97/96/395839796.db2.gz QORMYFOWLBZMMP-OAHLLOKOSA-N 1 1 314.393 0.887 50 70 DCIAMO Cc1nnnn1CCC(=O)N1CC[N@H+](C)[C@@H](c2ccccc2)C1 ZINC000217639664 395839799 /nfs/dbraw/zinc/83/97/99/395839799.db2.gz QORMYFOWLBZMMP-OAHLLOKOSA-N 1 1 314.393 0.887 50 70 DCIAMO CCN(Cc1nc(COC)no1)C(=O)C[N@@H+]1CCC[C@@H](O)C1 ZINC000218415392 395842743 /nfs/dbraw/zinc/84/27/43/395842743.db2.gz YBJAEHGXEVOUSC-LLVKDONJSA-N 1 1 312.370 0.021 50 70 DCIAMO CCN(Cc1nc(COC)no1)C(=O)C[N@H+]1CCC[C@@H](O)C1 ZINC000218415392 395842746 /nfs/dbraw/zinc/84/27/46/395842746.db2.gz YBJAEHGXEVOUSC-LLVKDONJSA-N 1 1 312.370 0.021 50 70 DCIAMO Cn1cc([C@H](NC(=O)CC[NH+]2CCOCC2)C2CC(O)C2)cn1 ZINC000218406718 395842816 /nfs/dbraw/zinc/84/28/16/395842816.db2.gz HWYZAIUNZLSFBA-LDZOIKDWSA-N 1 1 322.409 0.071 50 70 DCIAMO O=C(CN1CCOCC1)N[C@@H]1CCC[N@H+](Cc2cccnc2)C1 ZINC000218235613 395842175 /nfs/dbraw/zinc/84/21/75/395842175.db2.gz LOXNMDLLCWOQIJ-MRXNPFEDSA-N 1 1 318.421 0.494 50 70 DCIAMO O=C(CN1CCOCC1)N[C@@H]1CCC[N@@H+](Cc2cccnc2)C1 ZINC000218235613 395842178 /nfs/dbraw/zinc/84/21/78/395842178.db2.gz LOXNMDLLCWOQIJ-MRXNPFEDSA-N 1 1 318.421 0.494 50 70 DCIAMO CCc1ncc(CN2CC[NH+](CCN3CCOCC3)CC2)cn1 ZINC000217775472 395840675 /nfs/dbraw/zinc/84/06/75/395840675.db2.gz QSLGWUYGKFYGIH-UHFFFAOYSA-N 1 1 319.453 0.489 50 70 DCIAMO CN1CC[N@@H+](C)[C@@H](CC(=O)NCCSc2ccccn2)C1 ZINC000217122696 563713002 /nfs/dbraw/zinc/71/30/02/563713002.db2.gz BTETYZGKIYESGQ-ZDUSSCGKSA-N 1 1 308.451 0.926 50 70 DCIAMO CN1CC[N@H+](C)C[C@@H]1CC(=O)NCCSc1ccccn1 ZINC000217122696 563713003 /nfs/dbraw/zinc/71/30/03/563713003.db2.gz BTETYZGKIYESGQ-ZDUSSCGKSA-N 1 1 308.451 0.926 50 70 DCIAMO CCc1c(C)nn(CCNC(=O)CN2CCC[N@@H+](C)CC2)c1C ZINC000218615896 563716926 /nfs/dbraw/zinc/71/69/26/563716926.db2.gz ZUJUSSLWQISLAE-UHFFFAOYSA-N 1 1 321.469 0.816 50 70 DCIAMO OC[C@H](O)c1cc2n(n1)CCC[N@@H+](CCc1cscn1)C2 ZINC000217901678 395840473 /nfs/dbraw/zinc/84/04/73/395840473.db2.gz MCKCBXQLYKDBSW-AWEZNQCLSA-N 1 1 308.407 0.814 50 70 DCIAMO Cc1cc(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)nc(N)n1 ZINC000217463830 395839212 /nfs/dbraw/zinc/83/92/12/395839212.db2.gz CUHLNBDTSCDVDZ-ZDUSSCGKSA-N 1 1 319.409 0.552 50 70 DCIAMO CN(C)C(=O)OCCN1CCN(C2C[C@H]3CC[C@@H](C2)[N@@H+]3C)CC1 ZINC000159544307 396069387 /nfs/dbraw/zinc/06/93/87/396069387.db2.gz BAOSNZOZRPPPDB-XYPWUTKMSA-N 1 1 324.469 0.927 50 70 DCIAMO OC[C@@H](O)c1cc2n(n1)CCC[N@@H+](CCc1cscn1)C2 ZINC000217901623 395840484 /nfs/dbraw/zinc/84/04/84/395840484.db2.gz MCKCBXQLYKDBSW-CQSZACIVSA-N 1 1 308.407 0.814 50 70 DCIAMO CC(C)c1[nH+]ccn1[C@H](C)C(=O)NCCc1noc(CO)n1 ZINC000217846340 395841003 /nfs/dbraw/zinc/84/10/03/395841003.db2.gz GDCPQVQCMLXQTN-SNVBAGLBSA-N 1 1 307.354 0.802 50 70 DCIAMO CNc1nc(N2CCn3nc(CO)cc3C2)[nH+]c2c1CCC2 ZINC000217215030 416327654 /nfs/dbraw/zinc/32/76/54/416327654.db2.gz UDAQMYREKNKNCT-UHFFFAOYSA-N 1 1 300.366 0.716 50 70 DCIAMO CCC[N@H+]1CCN(CC(=O)NCc2ccccn2)C[C@@H](O)C1 ZINC000217448119 395839068 /nfs/dbraw/zinc/83/90/68/395839068.db2.gz YCWLNVNOPAHDOF-HNNXBMFYSA-N 1 1 306.410 0.086 50 70 DCIAMO Cc1nnnn1CCC(=O)N1CC[N@@H+](C)[C@H](c2ccccc2)C1 ZINC000217639757 395840058 /nfs/dbraw/zinc/84/00/58/395840058.db2.gz QORMYFOWLBZMMP-HNNXBMFYSA-N 1 1 314.393 0.887 50 70 DCIAMO Cc1nnnn1CCC(=O)N1CC[N@H+](C)[C@H](c2ccccc2)C1 ZINC000217639757 395840060 /nfs/dbraw/zinc/84/00/60/395840060.db2.gz QORMYFOWLBZMMP-HNNXBMFYSA-N 1 1 314.393 0.887 50 70 DCIAMO CNC(=O)[C@H](NC(=O)CC[NH+]1CCOCC1)c1ccccc1 ZINC000218698465 545940680 /nfs/dbraw/zinc/94/06/80/545940680.db2.gz NLYCKMBNIDEQMA-OAHLLOKOSA-N 1 1 305.378 0.312 50 70 DCIAMO CCOCC[N@H+]1CCN(Cc2cc(C3CC3)n[nH]2)C[C@@H](O)C1 ZINC000217424813 395838497 /nfs/dbraw/zinc/83/84/97/395838497.db2.gz FBBPLNOZNUXCSV-HNNXBMFYSA-N 1 1 308.426 0.802 50 70 DCIAMO CCOCC[N@@H+]1CCN(Cc2cc(C3CC3)[nH]n2)C[C@@H](O)C1 ZINC000217424813 395838500 /nfs/dbraw/zinc/83/85/00/395838500.db2.gz FBBPLNOZNUXCSV-HNNXBMFYSA-N 1 1 308.426 0.802 50 70 DCIAMO Cc1ccc2c(c1)c(CNC(=O)C[N@@H+]1CCC[C@H](O)C1)nn2C ZINC000218728385 545940589 /nfs/dbraw/zinc/94/05/89/545940589.db2.gz ZZSDZLGEQQPWEQ-ZDUSSCGKSA-N 1 1 316.405 0.955 50 70 DCIAMO Cc1ccc2c(c1)c(CNC(=O)C[N@H+]1CCC[C@H](O)C1)nn2C ZINC000218728385 545940592 /nfs/dbraw/zinc/94/05/92/545940592.db2.gz ZZSDZLGEQQPWEQ-ZDUSSCGKSA-N 1 1 316.405 0.955 50 70 DCIAMO C[C@@H](O)C(=O)N1CCN(CC[N@@H+](C)Cc2ccc(F)cc2)CC1 ZINC000161308868 416011262 /nfs/dbraw/zinc/01/12/62/416011262.db2.gz QDYZOEGHTXVHKZ-CQSZACIVSA-N 1 1 323.412 0.783 50 70 DCIAMO CCO[C@H]1C[N@H+](Cc2cc(=O)n3cc(Cl)ccc3n2)C[C@@H]1O ZINC000218767471 545940283 /nfs/dbraw/zinc/94/02/83/545940283.db2.gz VFFIBMABHFBMTD-STQMWFEESA-N 1 1 323.780 0.930 50 70 DCIAMO CCO[C@H]1C[N@@H+](Cc2cc(=O)n3cc(Cl)ccc3n2)C[C@@H]1O ZINC000218767471 545940287 /nfs/dbraw/zinc/94/02/87/545940287.db2.gz VFFIBMABHFBMTD-STQMWFEESA-N 1 1 323.780 0.930 50 70 DCIAMO Nc1cccc(C(=O)N2CCC([N@H+]3CCC[C@@H](O)C3)CC2)n1 ZINC000216944122 395837171 /nfs/dbraw/zinc/83/71/71/395837171.db2.gz BCOOFEFKFGKLFW-CYBMUJFWSA-N 1 1 304.394 0.725 50 70 DCIAMO Nc1n[nH]c(C(=O)N2CC[NH+](CCCCO)CC2)c1Cl ZINC000218271061 395841988 /nfs/dbraw/zinc/84/19/88/395841988.db2.gz XWVBMQTXYKSTRZ-UHFFFAOYSA-N 1 1 301.778 0.176 50 70 DCIAMO CC(C)(C[N@@H+]1CCCn2nc(CO)cc2C1)N1CCOCC1 ZINC000217971412 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