smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C[N@@H+](CCCN2CCOCC2)Cc2ccccc2O)o1 ZINC000019216439 202001192 /nfs/dbraw/zinc/00/11/92/202001192.db2.gz XFAMPKQCLUYMND-UHFFFAOYSA-N 1 1 344.455 3.018 40 10 EGCBMO CC[NH+]1CCN(CC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)CC1 ZINC000020478215 202043920 /nfs/dbraw/zinc/04/39/20/202043920.db2.gz YCBRIMHJFAHOKS-UHFFFAOYSA-N 1 1 343.446 3.053 40 10 EGCBMO COc1ccc([C@H](C[NH+](C)C)NCc2ccc3c(c2)CCO3)cc1 ZINC000330031986 201363814 /nfs/dbraw/zinc/36/38/14/201363814.db2.gz GWZYXRIRDNFKOD-IBGZPJMESA-N 1 1 326.440 3.023 40 10 EGCBMO CN(C)c1ccc(CN2CC3(C2)CC[N@@H+](Cc2ccccc2)C3)cc1 ZINC000096070796 454278246 /nfs/dbraw/zinc/27/82/46/454278246.db2.gz WCVHEOJANQVRES-UHFFFAOYSA-N 1 1 335.495 3.461 40 10 EGCBMO Cc1cc(O)c(C[NH+]2CCN(C(=O)c3ccc(F)cc3)CC2)cc1C ZINC000026641562 212528353 /nfs/dbraw/zinc/52/83/53/212528353.db2.gz FEWHMHYZVVFUNQ-UHFFFAOYSA-N 1 1 342.414 3.106 40 10 EGCBMO C=Cn1cc(C[N@@H+]2CCCN(c3ccc(OC)cc3)CC2)c(C)n1 ZINC000013995648 453496746 /nfs/dbraw/zinc/49/67/46/453496746.db2.gz XBFWSUXZFOMIGP-UHFFFAOYSA-N 1 1 326.444 3.013 40 10 EGCBMO O=C1OC[C@@H]2CC[N@H+](Cc3ccccc3O)Cc3ccc(F)cc3N12 ZINC000225484675 456086823 /nfs/dbraw/zinc/08/68/23/456086823.db2.gz CEQWNNJRIBUSBU-INIZCTEOSA-N 1 1 342.370 3.262 40 10 biogenic,in-vitro EGCBMO CC(C)(C)NC(=O)[C@@H]1Cc2ccccc2C[N@H+]1Cc1ccccc1O ZINC000199426986 1296088969 /nfs/dbraw/zinc/08/89/69/1296088969.db2.gz TYEUHBNBXXDMEK-SFHVURJKSA-N 1 1 338.451 3.234 40 10 EGCBMO Oc1c([C@H](c2cccs2)[NH+]2CCOCC2)ccc2cccnc21 ZINC000019790507 212067461 /nfs/dbraw/zinc/06/74/61/212067461.db2.gz CLIPMRZXGYNMOU-QGZVFWFLSA-N 1 1 326.421 3.424 40 10 EGCBMO C[C@H](NC(=O)[C@H]1CCC[N@@H+](C)C1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000216918140 241223312 /nfs/dbraw/zinc/22/33/12/241223312.db2.gz GNEDOUFTIQJOBS-AOIWGVFYSA-N 1 1 343.515 3.442 40 10 EGCBMO Oc1c([C@@H](c2cccs2)[NH+]2CCOCC2)ccc2cccnc21 ZINC000019790508 296589851 /nfs/dbraw/zinc/58/98/51/296589851.db2.gz CLIPMRZXGYNMOU-KRWDZBQOSA-N 1 1 326.421 3.424 40 10 EGCBMO C[C@H](NC(=O)[C@H]1CCC[N@@H+](C)C1)c1ccc(N2CCCCC2)cc1 ZINC000216918029 241222847 /nfs/dbraw/zinc/22/28/47/241222847.db2.gz OWHXCSLWVHSXHX-WMZOPIPTSA-N 1 1 329.488 3.196 40 10 EGCBMO COc1ccc([C@@H](C[NH+](C)C)NCc2ccc3c(c2)CCO3)cc1 ZINC000330031993 258003065 /nfs/dbraw/zinc/00/30/65/258003065.db2.gz GWZYXRIRDNFKOD-LJQANCHMSA-N 1 1 326.440 3.023 40 10 EGCBMO COc1ccc(/C=C2/SC(=S)N(C[NH+]3CCCCC3)C2=O)cc1 ZINC000024716554 453743087 /nfs/dbraw/zinc/74/30/87/453743087.db2.gz IQBDSEFFRGVQTG-RVDMUPIBSA-N 1 1 348.493 3.340 40 10 EGCBMO CN(C)c1ccc(C[N@H+]2CC[C@H](c3nnc(-c4ccco4)o3)C2)cc1 ZINC000049169483 454537467 /nfs/dbraw/zinc/53/74/67/454537467.db2.gz SYWPKPSZJFPHLC-HNNXBMFYSA-N 1 1 338.411 3.385 40 10 biogenic,in-vitro EGCBMO C[C@H](NC(=O)[C@@H]1CCC[N@@H+](C)C1)c1ccc(N2CCCCC2)cc1 ZINC000216917978 241223664 /nfs/dbraw/zinc/22/36/64/241223664.db2.gz OWHXCSLWVHSXHX-FUHWJXTLSA-N 1 1 329.488 3.196 40 10 EGCBMO C[C@@H](NC(=O)[C@H]1CCC[N@@H+](C)C1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000216918113 241223234 /nfs/dbraw/zinc/22/32/34/241223234.db2.gz GNEDOUFTIQJOBS-LMMKCTJWSA-N 1 1 343.515 3.442 40 10 EGCBMO CCOC(=O)[C@@H]1CCC[N@H+](Cc2cc(Cl)c3cccnc3c2O)C1 ZINC000021673339 212238963 /nfs/dbraw/zinc/23/89/63/212238963.db2.gz FIPMGUDDBKBODJ-GFCCVEGCSA-N 1 1 348.830 3.369 40 10 EGCBMO CCOC(=O)[C@@H]1CCC[N@@H+](Cc2cc(Cl)c3cccnc3c2O)C1 ZINC000021673339 212238967 /nfs/dbraw/zinc/23/89/67/212238967.db2.gz FIPMGUDDBKBODJ-GFCCVEGCSA-N 1 1 348.830 3.369 40 10 EGCBMO CC[NH+](CC)CN1C(=O)/C(=C/c2ccc(N(C)C)cc2)SC1=S ZINC000019202054 212004318 /nfs/dbraw/zinc/00/43/18/212004318.db2.gz LYJWYLDIRZNTLX-PTNGSMBKSA-N 1 1 349.525 3.253 40 10 EGCBMO CCN1CCc2cc(C[N@H+]3CCC[C@@H](Cn4ccnc4C)C3)ccc21 ZINC000019659215 453657622 /nfs/dbraw/zinc/65/76/22/453657622.db2.gz LUHRMNXSJBBFAP-LJQANCHMSA-N 1 1 338.499 3.486 40 10 EGCBMO C[C@H](NC(=O)[C@@H]1CCC[N@@H+](C)C1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000216918092 241222601 /nfs/dbraw/zinc/22/26/01/241222601.db2.gz GNEDOUFTIQJOBS-ZIFCJYIRSA-N 1 1 343.515 3.442 40 10 EGCBMO CCOC(=O)[C@H]1CCC[N@H+](Cc2cc(Cl)c3cccnc3c2O)C1 ZINC000021673343 212238602 /nfs/dbraw/zinc/23/86/02/212238602.db2.gz FIPMGUDDBKBODJ-LBPRGKRZSA-N 1 1 348.830 3.369 40 10 EGCBMO CCOC(=O)[C@H]1CCC[N@@H+](Cc2cc(Cl)c3cccnc3c2O)C1 ZINC000021673343 212238605 /nfs/dbraw/zinc/23/86/05/212238605.db2.gz FIPMGUDDBKBODJ-LBPRGKRZSA-N 1 1 348.830 3.369 40 10 EGCBMO CCOC(=O)C1CC[NH+](Cc2cc(Cl)c3cccnc3c2O)CC1 ZINC000019680922 212053857 /nfs/dbraw/zinc/05/38/57/212053857.db2.gz YWEXHQWKIYEQNE-UHFFFAOYSA-N 1 1 348.830 3.369 40 10 EGCBMO CC[C@H]([NH2+]C1CCN([C@@H]2CCCC[C@H]2O)CC1)c1ccccc1O ZINC000248572233 455721182 /nfs/dbraw/zinc/72/11/82/455721182.db2.gz ROCXAIJDYGTRRQ-NLWGTHIKSA-N 1 1 332.488 3.201 40 10 EGCBMO Cn1cc([C@@H]([NH2+]Cc2ccc3c(c2)CCO3)c2ccc(F)cc2)cn1 ZINC000187518278 534752806 /nfs/dbraw/zinc/75/28/06/534752806.db2.gz NRZQNGGRNRKQAB-FQEVSTJZSA-N 1 1 337.398 3.373 40 10 EGCBMO C[C@@H](NC(=O)[C@H]1CCC[N@@H+](C)C1)c1ccc(N2CCC(C)CC2)cc1 ZINC000216917733 241222064 /nfs/dbraw/zinc/22/20/64/241222064.db2.gz MNYGSQGRBNXNKG-MJGOQNOKSA-N 1 1 343.515 3.442 40 10 EGCBMO CC[N@H+]1CCC[C@H]1CN(Cc1ccccn1)Cc1ccccc1O ZINC000019527142 285283711 /nfs/dbraw/zinc/28/37/11/285283711.db2.gz RUZCSTNJDIPAJZ-IBGZPJMESA-N 1 1 325.456 3.274 40 10 EGCBMO COc1ccccc1/C=C1/SC(=S)N(C[NH+]2CCCCC2)C1=O ZINC000027439233 453816763 /nfs/dbraw/zinc/81/67/63/453816763.db2.gz KZPLIZQVFHESMW-RVDMUPIBSA-N 1 1 348.493 3.340 40 10 EGCBMO CN(C)[C@@H]1C[N@@H+](Cc2ccccc2O)C[C@H]1c1cn(C)c2ccccc12 ZINC000072395131 216193235 /nfs/dbraw/zinc/19/32/35/216193235.db2.gz ZCESEIFCDJDLFP-PZJWPPBQSA-N 1 1 349.478 3.414 40 10 EGCBMO CC[C@H]([NH2+]C1CCN([C@H]2CCCC[C@H]2O)CC1)c1ccccc1O ZINC000248572231 455721326 /nfs/dbraw/zinc/72/13/26/455721326.db2.gz ROCXAIJDYGTRRQ-CMKODMSKSA-N 1 1 332.488 3.201 40 10 EGCBMO C[C@@H](NC(=O)[C@H]1CCC[N@@H+](C)C1)c1ccc(N2CCCCC2)cc1 ZINC000216918001 241223162 /nfs/dbraw/zinc/22/31/62/241223162.db2.gz OWHXCSLWVHSXHX-AEFFLSMTSA-N 1 1 329.488 3.196 40 10 EGCBMO Cc1nc2c(c(=O)[nH]1)CC[N@H+](Cc1ccc(N3CCCCC3)cc1)C2 ZINC000019576603 453657668 /nfs/dbraw/zinc/65/76/68/453657668.db2.gz HSDPKCDTQIMUAA-UHFFFAOYSA-N 1 1 338.455 3.039 40 10 EGCBMO Cc1nc2c(c(=O)[nH]1)CC[N@@H+](Cc1ccc(N3CCCCC3)cc1)C2 ZINC000019576603 453657670 /nfs/dbraw/zinc/65/76/70/453657670.db2.gz HSDPKCDTQIMUAA-UHFFFAOYSA-N 1 1 338.455 3.039 40 10 EGCBMO COc1ccc(C[NH2+][C@@H]2CCS(=O)(=O)c3ccccc32)cc1C ZINC000225405807 456079651 /nfs/dbraw/zinc/07/96/51/456079651.db2.gz NMIFKCPZANGUQT-MRXNPFEDSA-N 1 1 331.437 3.012 40 10 EGCBMO CC[C@@H]([NH2+]C1CCN([C@H]2CCCC[C@@H]2O)CC1)c1ccccc1O ZINC000156764351 455149312 /nfs/dbraw/zinc/14/93/12/455149312.db2.gz ROCXAIJDYGTRRQ-HBFSDRIKSA-N 1 1 332.488 3.201 40 10 EGCBMO CC(C)(C)NC(=O)[C@H]1Cc2ccccc2C[N@H+]1Cc1ccccc1O ZINC000199427004 1296088910 /nfs/dbraw/zinc/08/89/10/1296088910.db2.gz TYEUHBNBXXDMEK-GOSISDBHSA-N 1 1 338.451 3.234 40 10 EGCBMO CC[C@H]([NH2+]C1CCN([C@H]2CCCC[C@@H]2O)CC1)c1ccccc1O ZINC000156764215 455149013 /nfs/dbraw/zinc/14/90/13/455149013.db2.gz ROCXAIJDYGTRRQ-BJLQDIEVSA-N 1 1 332.488 3.201 40 10 EGCBMO C[C@H](NC(=O)[C@H]1CCC[N@@H+](C)C1)c1ccc(N2CCC(C)CC2)cc1 ZINC000216917757 241223155 /nfs/dbraw/zinc/22/31/55/241223155.db2.gz MNYGSQGRBNXNKG-HKUYNNGSSA-N 1 1 343.515 3.442 40 10 EGCBMO Fc1ccc(C[N@H+]2CCCN(c3ccc4c(c3)OCCO4)CC2)cc1 ZINC000004935460 452825269 /nfs/dbraw/zinc/82/52/69/452825269.db2.gz IIESTFHOHPSDIQ-UHFFFAOYSA-N 1 1 342.414 3.309 40 10 EGCBMO O=C1/C(=C/c2ccccc2O)SC(=S)N1C[NH+]1CCCCC1 ZINC000024718125 453743301 /nfs/dbraw/zinc/74/33/01/453743301.db2.gz KULUXWLTWDVJLP-UVTDQMKNSA-N 1 1 334.466 3.037 40 10 EGCBMO O=C1/C(=C\c2ccccc2O)SC(=S)N1C[NH+]1CCCCC1 ZINC000013409531 453463044 /nfs/dbraw/zinc/46/30/44/453463044.db2.gz KULUXWLTWDVJLP-GXDHUFHOSA-N 1 1 334.466 3.037 40 10 EGCBMO COc1cc2c(cc1OC)[C@H](C)[N@@H+](CCc1ccc(N)cc1)CC2 ZINC000001854204 452679462 /nfs/dbraw/zinc/67/94/62/452679462.db2.gz KUYSNZZXTMKUTK-AWEZNQCLSA-N 1 1 326.440 3.448 40 10 in-man EGCBMO CC[C@H]([NH2+]C1CCN([C@@H]2CCCC[C@@H]2O)CC1)c1ccccc1O ZINC000156763928 455149367 /nfs/dbraw/zinc/14/93/67/455149367.db2.gz ROCXAIJDYGTRRQ-NSHGMRRFSA-N 1 1 332.488 3.201 40 10 EGCBMO C[C@H](NC(=O)[C@@H]1CCC[N@@H+](C)C1)c1ccc(N2CCC(C)CC2)cc1 ZINC000216917706 241222386 /nfs/dbraw/zinc/22/23/86/241222386.db2.gz MNYGSQGRBNXNKG-PKOBYXMFSA-N 1 1 343.515 3.442 40 10 EGCBMO CN(C)c1ccc(C[N@H+]2CC[C@H](c3nnc(-c4cccnc4)o3)C2)cc1 ZINC000049169661 204369675 /nfs/dbraw/zinc/36/96/75/204369675.db2.gz CONKXKQXXMOCII-KRWDZBQOSA-N 1 1 349.438 3.187 40 10 biogenic,in-vitro EGCBMO Cc1cc(N2CCCC2)c(F)cc1C[N@@H+](CCO)Cc1cccnc1 ZINC000012147793 453347735 /nfs/dbraw/zinc/34/77/35/453347735.db2.gz JDYDEEXIEMNWTE-UHFFFAOYSA-N 1 1 343.446 3.124 40 10 EGCBMO C[C@@H](NC(=O)[C@@H]1CCC[N@@H+](C)C1)c1ccc(N2CCC(C)CC2)cc1 ZINC000216917679 241222470 /nfs/dbraw/zinc/22/24/70/241222470.db2.gz MNYGSQGRBNXNKG-IEBWSBKVSA-N 1 1 343.515 3.442 40 10 EGCBMO COc1cc(C[NH+]2CCCCC2)c([O-])c(C[NH+]2CCCCC2)c1OC ZINC000001712459 452673814 /nfs/dbraw/zinc/67/38/14/452673814.db2.gz SMKHVKQDTPNYPZ-UHFFFAOYSA-N 1 1 348.487 3.381 40 10 EGCBMO C[C@@H](NC(=O)[C@@H]1CCC[N@@H+](C)C1)c1ccc(N2CCCCC2)cc1 ZINC000216917950 241223287 /nfs/dbraw/zinc/22/32/87/241223287.db2.gz OWHXCSLWVHSXHX-SJLPKXTDSA-N 1 1 329.488 3.196 40 10 EGCBMO O=C1c2ccccc2C(=O)c2c(OCC[NH+]3CCCCC3)cccc21 ZINC000004783341 275031499 /nfs/dbraw/zinc/03/14/99/275031499.db2.gz TYYWSGFBGKAAKD-UHFFFAOYSA-N 1 1 335.403 3.327 40 10 EGCBMO COc1ccc(C[NH2+][C@H]2CCS(=O)(=O)c3ccccc32)cc1C ZINC000225405844 456080384 /nfs/dbraw/zinc/08/03/84/456080384.db2.gz NMIFKCPZANGUQT-INIZCTEOSA-N 1 1 331.437 3.012 40 10 EGCBMO Cn1cc([C@H]([NH2+]Cc2ccc3c(c2)CCO3)c2ccc(F)cc2)cn1 ZINC000187518261 236231911 /nfs/dbraw/zinc/23/19/11/236231911.db2.gz NRZQNGGRNRKQAB-HXUWFJFHSA-N 1 1 337.398 3.373 40 10 EGCBMO CCCc1ncc(C[N@H+]2CCCN(c3ccc(OC)cc3)CC2)cn1 ZINC000019525762 212038327 /nfs/dbraw/zinc/03/83/27/212038327.db2.gz RFPGKGOWZJZPNI-UHFFFAOYSA-N 1 1 340.471 3.150 40 10 EGCBMO C=Cn1ncc(C[N@@H+]2CCCN(c3ccc(OC)cc3)CC2)c1C ZINC000019554373 212040594 /nfs/dbraw/zinc/04/05/94/212040594.db2.gz LDEUWJAMZCOYID-UHFFFAOYSA-N 1 1 326.444 3.013 40 10 EGCBMO CC[C@@H]([NH2+]C1CCN([C@@H]2CCCC[C@@H]2O)CC1)c1ccccc1O ZINC000156764079 455149017 /nfs/dbraw/zinc/14/90/17/455149017.db2.gz ROCXAIJDYGTRRQ-GGPKGHCWSA-N 1 1 332.488 3.201 40 10 EGCBMO CN(C)c1ccc(C[N@H+]2CC[C@H](c3nnc(-c4ccncc4)o3)C2)cc1 ZINC000049169569 213991935 /nfs/dbraw/zinc/99/19/35/213991935.db2.gz LTVQFOKARDDGIA-KRWDZBQOSA-N 1 1 349.438 3.187 40 10 biogenic,in-vitro EGCBMO COc1cc2c(cc1OC)[C@@H](C)[N@@H+](CCc1ccc(N)cc1)CC2 ZINC000000000829 452491644 /nfs/dbraw/zinc/49/16/44/452491644.db2.gz KUYSNZZXTMKUTK-CQSZACIVSA-N 1 1 326.440 3.448 40 10 in-man EGCBMO O=C1/C(=C\c2cccc(F)c2)SC(=S)N1C[NH+]1CCCCC1 ZINC000033984343 453918038 /nfs/dbraw/zinc/91/80/38/453918038.db2.gz ROCOZPUHMBWCOS-GXDHUFHOSA-N 1 1 336.457 3.470 40 10 EGCBMO CC[N@H+]1CCC[C@@H]1CN(Cc1ccccn1)Cc1ccccc1O ZINC000019527141 212037995 /nfs/dbraw/zinc/03/79/95/212037995.db2.gz RUZCSTNJDIPAJZ-LJQANCHMSA-N 1 1 325.456 3.274 40 10 EGCBMO C[N@@H+](CCOc1ccc(Cl)cc1)Cc1cc2c(cc1O)OCO2 ZINC000007981734 453144595 /nfs/dbraw/zinc/14/45/95/453144595.db2.gz UNLNIVSFJXJYKX-UHFFFAOYSA-N 1 1 335.787 3.285 40 10 EGCBMO CCN1CCc2cc(C[N@H+]3CCC[C@H](Cn4ccnc4C)C3)ccc21 ZINC000072399287 216193372 /nfs/dbraw/zinc/19/33/72/216193372.db2.gz LUHRMNXSJBBFAP-IBGZPJMESA-N 1 1 338.499 3.486 40 10 EGCBMO C[C@@H](NC(=O)[C@@H]1CCC[N@@H+](C)C1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000216918065 241223853 /nfs/dbraw/zinc/22/38/53/241223853.db2.gz GNEDOUFTIQJOBS-ZHALLVOQSA-N 1 1 343.515 3.442 40 10 EGCBMO