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]1C[C@@H](c2ccc(F)cc2)CN1C(=O)[C@@H]1CSC[NH2+]1 ZINC000161243184 367071828 /nfs/dbraw/zinc/07/18/28/367071828.db2.gz DJXDKHBPVKSEJY-QKCSRTOESA-N 1 1 294.395 2.193 50 70 CEIAMO CCn1c2ccccc2nc1C[N@@H+]1C[C@H]2CC[C@@H](C1)[C@H]2O ZINC000217146923 400307265 /nfs/dbraw/zinc/30/72/65/400307265.db2.gz YUBKYYYCDLFSRM-LAQFHYBYSA-N 1 1 285.391 2.259 50 70 CEIAMO Cn1cnnc1C[N@@H+]1CCC[C@@H](c2nc3ccccc3o2)C1 ZINC000160777066 344461174 /nfs/dbraw/zinc/46/11/74/344461174.db2.gz IKECCWVCKRZRGR-GFCCVEGCSA-N 1 1 297.362 2.336 50 70 CEIAMO Cn1cnnc1C[N@H+]1CCC[C@@H](c2nc3ccccc3o2)C1 ZINC000160777066 344461175 /nfs/dbraw/zinc/46/11/75/344461175.db2.gz IKECCWVCKRZRGR-GFCCVEGCSA-N 1 1 297.362 2.336 50 70 CEIAMO Cc1c[nH]c(CN2CC[N@H+](C)[C@@H](c3ccccc3)C2)n1 ZINC000217485051 189710069 /nfs/dbraw/zinc/71/00/69/189710069.db2.gz YFLYAISNYCXIQZ-OAHLLOKOSA-N 1 1 270.380 2.207 50 70 CEIAMO CC[N@H+]1CC[C@H](NC(=O)CSc2ccccc2C)C1 ZINC000218465322 370209978 /nfs/dbraw/zinc/20/99/78/370209978.db2.gz QRCGFYKPIGQZOG-ZDUSSCGKSA-N 1 1 278.421 2.298 50 70 CEIAMO CC[N@H+](Cc1nnc(-c2ccccc2)n1C)C(C)(C)CO ZINC000159690143 366940537 /nfs/dbraw/zinc/94/05/37/366940537.db2.gz NHSBYKWYULMUCR-UHFFFAOYSA-N 1 1 288.395 2.075 50 70 CEIAMO CC[N@@H+](Cc1nnc(-c2ccccc2)n1C)C(C)(C)CO ZINC000159690143 366940542 /nfs/dbraw/zinc/94/05/42/366940542.db2.gz NHSBYKWYULMUCR-UHFFFAOYSA-N 1 1 288.395 2.075 50 70 CEIAMO CO[C@H]1[C@@H]2CC[C@H]1C[N@H+](Cc1ccc(N(C)C)nc1)C2 ZINC000217780546 262344571 /nfs/dbraw/zinc/34/45/71/262344571.db2.gz GVHNMXLCMITZGN-FOLVSLTJSA-N 1 1 275.396 2.004 50 70 CEIAMO Cc1ccccc1[C@@H]1C[C@H](C)N(C(=O)[C@@H]2CSC[NH2+]2)C1 ZINC000161288070 367074160 /nfs/dbraw/zinc/07/41/60/367074160.db2.gz HMIULWTWDUSKCS-GUTXKFCHSA-N 1 1 290.432 2.362 50 70 CEIAMO CO[C@H]1[C@@H]2CC[C@H]1C[N@H+](Cc1c(C)nc3ccccn31)C2 ZINC000217151521 400306681 /nfs/dbraw/zinc/30/66/81/400306681.db2.gz DFAUDAYIPVYFQA-HALDLXJZSA-N 1 1 285.391 2.500 50 70 CEIAMO CCCCOCC(=O)N1CC[N@H+](C)[C@@H](c2ccccc2)C1 ZINC000217433123 370194836 /nfs/dbraw/zinc/19/48/36/370194836.db2.gz YYZSHDCPFNHOJI-MRXNPFEDSA-N 1 1 290.407 2.318 50 70 CEIAMO CCCCOCC(=O)N1CC[N@@H+](C)[C@@H](c2ccccc2)C1 ZINC000217433123 370194839 /nfs/dbraw/zinc/19/48/39/370194839.db2.gz YYZSHDCPFNHOJI-MRXNPFEDSA-N 1 1 290.407 2.318 50 70 CEIAMO CCc1ccc(C(=O)NC[C@H]2CCC[N@H+]2C(C)C)[nH]1 ZINC000218758592 394457087 /nfs/dbraw/zinc/45/70/87/394457087.db2.gz IRDHSNTYOIWZEX-CYBMUJFWSA-N 1 1 263.385 2.180 50 70 CEIAMO Cc1nn(C)c(C)c1C[N@H+]1CC[C@H](CNc2ccccn2)C1 ZINC000160910136 367043060 /nfs/dbraw/zinc/04/30/60/367043060.db2.gz IZYZXFMFZVNLJV-OAHLLOKOSA-N 1 1 299.422 2.366 50 70 CEIAMO O=C(Nc1ccc(CC(F)(F)F)cc1)[C@@H]1CSC[NH2+]1 ZINC000160296780 366992268 /nfs/dbraw/zinc/99/22/68/366992268.db2.gz LNIWIEAQBGDIAE-JTQLQIEISA-N 1 1 290.310 2.392 50 70 CEIAMO Cc1ccc(N2CC[N@H+](Cc3cnn(C)c3)[C@@H](C)C2)cc1 ZINC000216649536 414843097 /nfs/dbraw/zinc/84/30/97/414843097.db2.gz VKJKNJZNSFTXPV-HNNXBMFYSA-N 1 1 284.407 2.439 50 70 CEIAMO Cc1ccc(N2CC[N@@H+](Cc3cnn(C)c3)[C@@H](C)C2)cc1 ZINC000216649536 414843103 /nfs/dbraw/zinc/84/31/03/414843103.db2.gz VKJKNJZNSFTXPV-HNNXBMFYSA-N 1 1 284.407 2.439 50 70 CEIAMO Cn1cc(C(=O)N2C[C@H]3CC[C@@H](C2)[N@@H+](C)C3)c2ccccc21 ZINC000217362865 370195673 /nfs/dbraw/zinc/19/56/73/370195673.db2.gz KFOBGTLGIMQTKI-KBPBESRZSA-N 1 1 297.402 2.345 50 70 CEIAMO Cc1ccccc1[C@@H]1C[C@@H](C)N(C(=O)[C@@H]2CSC[NH2+]2)C1 ZINC000161288320 367074775 /nfs/dbraw/zinc/07/47/75/367074775.db2.gz HMIULWTWDUSKCS-NFAWXSAZSA-N 1 1 290.432 2.362 50 70 CEIAMO CN(Cc1ccon1)C(=O)[C@@H]1CCC[N@H+]1Cc1ccccc1 ZINC000218058664 370205074 /nfs/dbraw/zinc/20/50/74/370205074.db2.gz HXOVTSRVSHSAGM-INIZCTEOSA-N 1 1 299.374 2.298 50 70 CEIAMO O=C(N[C@@H]1CCC[N@H+](Cc2cccnc2)C1)C1CCCC1 ZINC000218383819 370208112 /nfs/dbraw/zinc/20/81/12/370208112.db2.gz KJTAERNLBNNHHE-MRXNPFEDSA-N 1 1 287.407 2.352 50 70 CEIAMO O=C(N[C@@H]1CCC[N@@H+](Cc2cccnc2)C1)C1CCCC1 ZINC000218383819 370208118 /nfs/dbraw/zinc/20/81/18/370208118.db2.gz KJTAERNLBNNHHE-MRXNPFEDSA-N 1 1 287.407 2.352 50 70 CEIAMO CSCc1ccc(C(=O)NCCn2c[nH+]c(C)c2C)o1 ZINC000217597619 370198790 /nfs/dbraw/zinc/19/87/90/370198790.db2.gz FETAFZMGPVBPNQ-UHFFFAOYSA-N 1 1 293.392 2.386 50 70 CEIAMO CO[C@@H](C(=O)N1CCC[N@H+]2CCC[C@H]2C1)c1ccccc1 ZINC000218265969 370207310 /nfs/dbraw/zinc/20/73/10/370207310.db2.gz ZTEZKKJDLYUMPW-JKSUJKDBSA-N 1 1 288.391 2.071 50 70 CEIAMO CCO[C@@H]1COCC[C@H]1NC1CC[NH+](C2CCCC2)CC1 ZINC000218766245 276341241 /nfs/dbraw/zinc/34/12/41/276341241.db2.gz WGPYHOZLVPCQTC-IAGOWNOFSA-N 1 1 296.455 2.177 50 70 CEIAMO CCO[C@@H]1COCC[C@H]1[NH2+]C1CCN(C2CCCC2)CC1 ZINC000218766245 276341242 /nfs/dbraw/zinc/34/12/42/276341242.db2.gz WGPYHOZLVPCQTC-IAGOWNOFSA-N 1 1 296.455 2.177 50 70 CEIAMO O=C(N[C@H]1CCC[N@H+](Cc2cccnc2)C1)C1CCCC1 ZINC000218383884 370208608 /nfs/dbraw/zinc/20/86/08/370208608.db2.gz KJTAERNLBNNHHE-INIZCTEOSA-N 1 1 287.407 2.352 50 70 CEIAMO O=C(N[C@H]1CCC[N@@H+](Cc2cccnc2)C1)C1CCCC1 ZINC000218383884 370208611 /nfs/dbraw/zinc/20/86/11/370208611.db2.gz KJTAERNLBNNHHE-INIZCTEOSA-N 1 1 287.407 2.352 50 70 CEIAMO O[C@H](c1cc2n(n1)CC[N@H+](C1CCCC1)C2)C1CC1 ZINC000218449786 370210238 /nfs/dbraw/zinc/21/02/38/370210238.db2.gz QQBAMEYTUJOHOP-HNNXBMFYSA-N 1 1 261.369 2.085 50 70 CEIAMO CSc1nc(C(=O)N2CC[N@H+](C)C(C)(C)C2)cs1 ZINC000218562418 370211271 /nfs/dbraw/zinc/21/12/71/370211271.db2.gz WGQBHIXBDADDSY-UHFFFAOYSA-N 1 1 285.438 2.031 50 70 CEIAMO CSc1nc(C(=O)N2CC[N@@H+](C)C(C)(C)C2)cs1 ZINC000218562418 370211273 /nfs/dbraw/zinc/21/12/73/370211273.db2.gz WGQBHIXBDADDSY-UHFFFAOYSA-N 1 1 285.438 2.031 50 70 CEIAMO Cc1ccc[nH+]c1NCCNC(=O)CCc1cccc(O)c1 ZINC000218527090 370210297 /nfs/dbraw/zinc/21/02/97/370210297.db2.gz UHBWOUPEUNKKTJ-UHFFFAOYSA-N 1 1 299.374 2.257 50 70 CEIAMO CC[N@H+]1CC[C@@H](NC(=O)CSc2ccccc2C)C1 ZINC000218465243 370209867 /nfs/dbraw/zinc/20/98/67/370209867.db2.gz QRCGFYKPIGQZOG-CYBMUJFWSA-N 1 1 278.421 2.298 50 70 CEIAMO Cc1cc(C(=O)N2C[C@H]3CC[C@@H](C2)[N@@H+](C)C3)c(C)o1 ZINC000217679399 394455339 /nfs/dbraw/zinc/45/53/39/394455339.db2.gz XQUFCVOOCQJKDB-STQMWFEESA-N 1 1 262.353 2.063 50 70 CEIAMO C[N@H+]1CC[C@H]2CN(C(=O)c3cccc(C(F)(F)F)c3)C[C@H]21 ZINC000218277675 370208432 /nfs/dbraw/zinc/20/84/32/370208432.db2.gz SSZZURRQYPUMNR-WCQYABFASA-N 1 1 298.308 2.482 50 70 CEIAMO CC/C(C)=C/CC[N@H+]1CCCn2nc(CO)cc2C1 ZINC000217029244 370192270 /nfs/dbraw/zinc/19/22/70/370192270.db2.gz SIVNNIABVXDTLO-AWNIVKPZSA-N 1 1 263.385 2.328 50 70 CEIAMO CC[C@@H](NC(=O)Cn1c[nH+]c(C)c1C)c1ccncc1 ZINC000218022749 370204309 /nfs/dbraw/zinc/20/43/09/370204309.db2.gz PDQASRZQXJSXLG-CQSZACIVSA-N 1 1 272.352 2.162 50 70 CEIAMO CC[C@H](NC(=O)Cn1c[nH+]c(C)c1C)c1ccncc1 ZINC000218022827 370204239 /nfs/dbraw/zinc/20/42/39/370204239.db2.gz PDQASRZQXJSXLG-AWEZNQCLSA-N 1 1 272.352 2.162 50 70 CEIAMO O[C@@H](c1cc2n(n1)CC[N@H+](C1CCCC1)C2)C1CC1 ZINC000218449705 285308756 /nfs/dbraw/zinc/30/87/56/285308756.db2.gz QQBAMEYTUJOHOP-OAHLLOKOSA-N 1 1 261.369 2.085 50 70 CEIAMO CC(C)Cc1ccc(C[N@H+]2CCN(C)[C@@H](CO)C2)s1 ZINC000216999844 370191494 /nfs/dbraw/zinc/19/14/94/370191494.db2.gz AIYDSVSPFKUBML-CYBMUJFWSA-N 1 1 282.453 2.055 50 70 CEIAMO Cc1[nH+]ccn1[C@@H](C)C(=O)NCc1cnc(C)cc1C ZINC000218679497 370211408 /nfs/dbraw/zinc/21/14/08/370211408.db2.gz MAJDNDKDUZECFF-LBPRGKRZSA-N 1 1 272.352 2.081 50 70 CEIAMO Cc1nn(C)c(C)c1C[N@H+]1CC[C@@H](CNc2ccccn2)C1 ZINC000160910268 367043039 /nfs/dbraw/zinc/04/30/39/367043039.db2.gz IZYZXFMFZVNLJV-HNNXBMFYSA-N 1 1 299.422 2.366 50 70 CEIAMO C[C@@H]1C[C@H](c2ccc(F)cc2)CN1C(=O)[C@@H]1CSC[NH2+]1 ZINC000161242929 367071496 /nfs/dbraw/zinc/07/14/96/367071496.db2.gz DJXDKHBPVKSEJY-OSMZGAPFSA-N 1 1 294.395 2.193 50 70 CEIAMO CCc1[nH+]ccn1CCCNC(=O)c1[nH]nc2ccccc21 ZINC000217470700 370196638 /nfs/dbraw/zinc/19/66/38/370196638.db2.gz ACROHNDNGGSRBR-UHFFFAOYSA-N 1 1 297.362 2.142 50 70 CEIAMO C[NH+]1CCC2(CCN(C(=O)c3ccc(F)cc3O)C2)CC1 ZINC000218119634 370206010 /nfs/dbraw/zinc/20/60/10/370206010.db2.gz CSQZUFSPFCUIFL-UHFFFAOYSA-N 1 1 292.354 2.089 50 70 CEIAMO CCc1ccc(C(=O)NC[C@@H]2CCC[N@H+]2C(C)C)[nH]1 ZINC000218758556 394456951 /nfs/dbraw/zinc/45/69/51/394456951.db2.gz IRDHSNTYOIWZEX-ZDUSSCGKSA-N 1 1 263.385 2.180 50 70 CEIAMO COc1ccc(F)c(C[N@@H+]2C[C@H]3CC[C@@H](C2)[C@H]3O)c1 ZINC000216912229 533905209 /nfs/dbraw/zinc/90/52/09/533905209.db2.gz WOVASQXWSREZDG-HBYGRHMLSA-N 1 1 265.328 2.037 50 70 CEIAMO Cc1[nH+]ccn1[C@H](C)C(=O)NCc1cnc(C)cc1C ZINC000218679581 370211031 /nfs/dbraw/zinc/21/10/31/370211031.db2.gz MAJDNDKDUZECFF-GFCCVEGCSA-N 1 1 272.352 2.081 50 70 CEIAMO CCOc1ccc(C[N@@H+]2C[C@H]3CC[C@@H](C2)[C@H]3OC)cn1 ZINC000216958205 370192003 /nfs/dbraw/zinc/19/20/03/370192003.db2.gz BUGSPYWHIZEEON-FOLVSLTJSA-N 1 1 276.380 2.337 50 70 CEIAMO Cn1cnnc1C[N@@H+]1CCC[C@H](c2nc3ccccc3o2)C1 ZINC000160776929 344461033 /nfs/dbraw/zinc/46/10/33/344461033.db2.gz IKECCWVCKRZRGR-LBPRGKRZSA-N 1 1 297.362 2.336 50 70 CEIAMO Cn1cnnc1C[N@H+]1CCC[C@H](c2nc3ccccc3o2)C1 ZINC000160776929 344461035 /nfs/dbraw/zinc/46/10/35/344461035.db2.gz IKECCWVCKRZRGR-LBPRGKRZSA-N 1 1 297.362 2.336 50 70 CEIAMO C[N@H+](CCn1ccnc1)Cc1nc2c(s1)CCCC2 ZINC000159866658 366955152 /nfs/dbraw/zinc/95/51/52/366955152.db2.gz VTYOEFJEPZSQAM-UHFFFAOYSA-N 1 1 276.409 2.350 50 70 CEIAMO C[N@@H+](CCn1ccnc1)Cc1nc2c(s1)CCCC2 ZINC000159866658 366955155 /nfs/dbraw/zinc/95/51/55/366955155.db2.gz VTYOEFJEPZSQAM-UHFFFAOYSA-N 1 1 276.409 2.350 50 70 CEIAMO O=C(Nc1ccc(CC(F)(F)F)cc1)[C@H]1CSC[NH2+]1 ZINC000160296912 366992572 /nfs/dbraw/zinc/99/25/72/366992572.db2.gz LNIWIEAQBGDIAE-SNVBAGLBSA-N 1 1 290.310 2.392 50 70 CEIAMO COC(C[N@H+]1CCCN(c2ccc(C)cc2)CC1)OC ZINC000160646001 367023704 /nfs/dbraw/zinc/02/37/04/367023704.db2.gz OQSWRQYMIHCGGW-UHFFFAOYSA-N 1 1 278.396 2.126 50 70 CEIAMO CCCCOCC(=O)N1CC[N@H+](C)[C@H](c2ccccc2)C1 ZINC000217433208 370195499 /nfs/dbraw/zinc/19/54/99/370195499.db2.gz YYZSHDCPFNHOJI-INIZCTEOSA-N 1 1 290.407 2.318 50 70 CEIAMO CCCCOCC(=O)N1CC[N@@H+](C)[C@H](c2ccccc2)C1 ZINC000217433208 370195504 /nfs/dbraw/zinc/19/55/04/370195504.db2.gz YYZSHDCPFNHOJI-INIZCTEOSA-N 1 1 290.407 2.318 50 70 CEIAMO Cc1ccccc1N1CC[N@H+](Cc2cncn2C)[C@@H](C)C1 ZINC000217057402 400306556 /nfs/dbraw/zinc/30/65/56/400306556.db2.gz XOHZPIQZMFNUPI-HNNXBMFYSA-N 1 1 284.407 2.439 50 70 CEIAMO Cc1ccccc1N1CC[N@@H+](Cc2cncn2C)[C@@H](C)C1 ZINC000217057402 400306562 /nfs/dbraw/zinc/30/65/62/400306562.db2.gz XOHZPIQZMFNUPI-HNNXBMFYSA-N 1 1 284.407 2.439 50 70 CEIAMO Cc1c2cc(C)ccc2oc1C[N@@H+]1CCN(C)[C@@H](CO)C1 ZINC000217526642 370197150 /nfs/dbraw/zinc/19/71/50/370197150.db2.gz YQDAWRLATXCCJL-CQSZACIVSA-N 1 1 288.391 2.158 50 70 CEIAMO