smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(C[NH2+]CCO)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000004744381 181146286 /nfs/dbraw/zinc/14/62/86/181146286.db2.gz UNMADWIGEWDKJT-UHFFFAOYSA-N 1 0 324.336 0.982 50 10 DCCARO CN(Cc1ccc(N2CCOCC2)cc1)C(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000237221811 202193100 /nfs/dbraw/zinc/19/31/00/202193100.db2.gz RKMVNAKGBSZVGK-HOTGVXAUSA-N 1 0 319.405 0.204 50 10 DCCARO COc1ccc(N2CCN(C(=O)[C@H]3C[C@@H](O)C[NH2+]3)CC2)cc1 ZINC000314169057 257237307 /nfs/dbraw/zinc/23/73/07/257237307.db2.gz ZBMCRTJGGBUIRN-UKRRQHHQSA-N 1 0 305.378 0.067 50 10 DCCARO CNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCCC1 ZINC000005340959 181231795 /nfs/dbraw/zinc/23/17/95/181231795.db2.gz HSWWZAYOKLJKCA-OAHLLOKOSA-N 1 0 318.421 0.752 50 10 DCCARO CNC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)[NH+](C)C ZINC000008963960 395685061 /nfs/dbraw/zinc/68/50/61/395685061.db2.gz YBMLRNRKLNUAGS-CQSZACIVSA-N 1 0 304.394 0.144 50 10 DCCARO CC[C@H](C)N1C(=O)C(=CN[C@@H]2CCCC[C@@H]2[NH3+])C(=O)NC1=S ZINC000019361998 415152290 /nfs/dbraw/zinc/15/22/90/415152290.db2.gz GBHDLDQHKWFARI-QLJASRGUSA-N 1 0 324.450 0.772 50 10 DCCARO CNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CCCC1 ZINC000005340957 181231390 /nfs/dbraw/zinc/23/13/90/181231390.db2.gz HSWWZAYOKLJKCA-HNNXBMFYSA-N 1 0 318.421 0.752 50 10 DCCARO CCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+](C)C ZINC000005340454 285474613 /nfs/dbraw/zinc/47/46/13/285474613.db2.gz FDOLSVLMSCRDIX-CQSZACIVSA-N 1 0 306.410 0.608 50 10 DCCARO NC(=O)[C@@H]1CCC[N@H+](Cc2ccc(N3CCNC(=O)C3)cc2)C1 ZINC000095972182 415566843 /nfs/dbraw/zinc/56/68/43/415566843.db2.gz NWVCFWHVKGPWKH-CQSZACIVSA-N 1 0 316.405 0.320 50 10 DCCARO COc1ccc(N2CCN(C(=O)[C@@H]3C[C@H](O)C[NH2+]3)CC2)cc1 ZINC000314169059 257236803 /nfs/dbraw/zinc/23/68/03/257236803.db2.gz ZBMCRTJGGBUIRN-ZFWWWQNUSA-N 1 0 305.378 0.067 50 10 DCCARO CN1C(=O)C(=CNCC[NH+]2CCCCC2)C(=O)N(C)C1=S ZINC000019948962 182169195 /nfs/dbraw/zinc/16/91/95/182169195.db2.gz NFDXEFWQTSNSHS-UHFFFAOYSA-N 1 0 310.423 0.161 50 10 DCCARO CN1C(=O)C(=CNCC[NH+]2CCCCCC2)C(=O)NC1=S ZINC000020442455 182217874 /nfs/dbraw/zinc/21/78/74/182217874.db2.gz NKTPNERCRCXVRG-ZHACJKMWSA-N 1 0 310.423 0.209 50 10 DCCARO Cn1cc(C(=O)NCc2ccc(N3CC[NH2+]CC3)c(F)c2)cn1 ZINC000095970942 415568561 /nfs/dbraw/zinc/56/85/61/415568561.db2.gz BFGGQLFQOPQJBQ-UHFFFAOYSA-N 1 0 317.368 0.899 50 10 DCCARO N#[N+]CC(=O)CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000012321016 534973977 /nfs/dbraw/zinc/97/39/77/534973977.db2.gz SDPJCGUBIWAJEB-UHFFFAOYSA-N 1 0 312.307 0.523 50 10 DCCARO CC[NH+](CC)CCCNC=C1C(=O)NC(=S)N(C2CC2)C1=O ZINC000002264113 180917142 /nfs/dbraw/zinc/91/71/42/180917142.db2.gz ZTEQRGIDUUCHLR-ZRDIBKRKSA-N 1 0 324.450 0.598 50 10 DCCARO COc1ccc(CN2CCO[C@]3(C2)C[NH2+]CCOC3)c(O)c1 ZINC000072133132 191044203 /nfs/dbraw/zinc/04/42/03/191044203.db2.gz BFBQWDALORNDHI-INIZCTEOSA-N 1 0 308.378 0.592 50 10 DCCARO CN(C)c1ccc([C@H](CNC(=O)C(=O)NC2CC2)[NH+](C)C)cc1 ZINC000005340459 181231831 /nfs/dbraw/zinc/23/18/31/181231831.db2.gz NCNHQHHUSDWPOZ-HNNXBMFYSA-N 1 0 318.421 0.750 50 10 DCCARO CC(C)NC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+](C)C ZINC000005340455 279557900 /nfs/dbraw/zinc/55/79/00/279557900.db2.gz CZYBCQMXIIQQSY-HNNXBMFYSA-N 1 0 320.437 0.996 50 10 DCCARO CC[C@@H](C)N1C(=O)C(=CNCCC[NH+](C)C)C(=O)NC1=S ZINC000020326097 182207816 /nfs/dbraw/zinc/20/78/16/182207816.db2.gz GXPKQCJLMYDTLU-OYVNLZQHSA-N 1 0 312.439 0.453 50 10 DCCARO CN(Cc1ccc(N2CCOCC2)cc1)C(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000237222844 202195189 /nfs/dbraw/zinc/19/51/89/202195189.db2.gz RKMVNAKGBSZVGK-HZPDHXFCSA-N 1 0 319.405 0.204 50 10 DCCARO CN(C)c1ccc(C[NH2+]CCNC(=O)c2nonc2N)cc1 ZINC000002325836 395681442 /nfs/dbraw/zinc/68/14/42/395681442.db2.gz FOTYRQLLPIGYBR-UHFFFAOYSA-N 1 0 304.354 0.237 50 10 DCCARO CN(Cc1ccc(N2CCOCC2)cc1)C(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000237222875 282573400 /nfs/dbraw/zinc/57/34/00/282573400.db2.gz RKMVNAKGBSZVGK-JKSUJKDBSA-N 1 0 319.405 0.204 50 10 DCCARO COc1ccc(N2CCN(C(=O)[C@@H]3C[NH2+]CCO3)CC2)cc1F ZINC000237267604 202210737 /nfs/dbraw/zinc/21/07/37/202210737.db2.gz RQQAAVVRZKRNLV-HNNXBMFYSA-N 1 0 323.368 0.471 50 10 DCCARO O=S1(=O)CC[C@H]([NH2+]Cc2ccc(N3CCOCC3)cc2)C1 ZINC000021048999 415152377 /nfs/dbraw/zinc/15/23/77/415152377.db2.gz PMENPYUEOCLLBJ-AWEZNQCLSA-N 1 0 310.419 0.800 50 10 DCCARO COc1ccc(N2CCN(C(=O)[C@H]3C[C@H](O)C[NH2+]3)CC2)cc1 ZINC000314169054 257237170 /nfs/dbraw/zinc/23/71/70/257237170.db2.gz ZBMCRTJGGBUIRN-DZGCQCFKSA-N 1 0 305.378 0.067 50 10 DCCARO C[NH+](C)CCN1C[C@@H](C(=O)NCc2ccc(O)cc2O)CC1=O ZINC000095354417 415552607 /nfs/dbraw/zinc/55/26/07/415552607.db2.gz WQAXXRXOWWDHAO-LBPRGKRZSA-N 1 0 321.377 0.124 50 10 DCCARO CCCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+](C)C ZINC000005340212 283356660 /nfs/dbraw/zinc/35/66/60/283356660.db2.gz UWMRJHRIHCHZFU-OAHLLOKOSA-N 1 0 320.437 0.998 50 10 DCCARO C[NH+]1CCN(c2ccc(CN3CCS(=O)(=O)CC3)cc2)CC1 ZINC000000130144 415125890 /nfs/dbraw/zinc/12/58/90/415125890.db2.gz ZBRVKBSSYGRSGP-UHFFFAOYSA-N 1 0 323.462 0.669 50 10 DCCARO CCN1C(=O)C(=CNCC[NH+]2CCCCC2)C(=O)NC1=S ZINC000019371481 182119919 /nfs/dbraw/zinc/11/99/19/182119919.db2.gz HCPROSDMDCHNID-ZHACJKMWSA-N 1 0 310.423 0.209 50 10 DCCARO CN(C)c1ccc(C[NH+]2CCN(CCOCCO)CC2)cc1 ZINC000022593820 395691823 /nfs/dbraw/zinc/69/18/23/395691823.db2.gz YKELDDVFUCURIQ-UHFFFAOYSA-N 1 0 307.438 0.879 50 10 DCCARO C[C@H](C(=O)C[N+]#N)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000004898274 545641015 /nfs/dbraw/zinc/64/10/15/545641015.db2.gz ZDXPRZNUZSWQRJ-MRVPVSSYSA-N 1 0 312.307 0.474 50 10 DCCARO CCN1C(=O)C(=CNCC[NH+]2CCCCC2)C(=O)NC1=S ZINC000103103591 1176023370 /nfs/dbraw/zinc/02/33/70/1176023370.db2.gz HCPROSDMDCHNID-KHPPLWFESA-N 1 0 310.423 0.620 50 10 DCCARO CN(Cc1ccc(N2CCOCC2)cc1)C(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000237221781 202193290 /nfs/dbraw/zinc/19/32/90/202193290.db2.gz RKMVNAKGBSZVGK-CVEARBPZSA-N 1 0 319.405 0.204 50 10 DCCARO CC(C)NC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+](C)C ZINC000005340456 415133510 /nfs/dbraw/zinc/13/35/10/415133510.db2.gz CZYBCQMXIIQQSY-OAHLLOKOSA-N 1 0 320.437 0.996 50 10 DCCARO CCCNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+](C)C ZINC000005340210 283356596 /nfs/dbraw/zinc/35/65/96/283356596.db2.gz UWMRJHRIHCHZFU-HNNXBMFYSA-N 1 0 320.437 0.998 50 10 DCCARO CC[NH+](CC)CCNC=C1C(=O)NC(=S)N(C2CC2)C1=O ZINC000002335152 395681488 /nfs/dbraw/zinc/68/14/88/395681488.db2.gz MFPIROHYTLAZRJ-PKNBQFBNSA-N 1 0 310.423 0.207 50 10 DCCARO C[NH+](C)CCN1C[C@H](C(=O)NCc2ccc(O)cc2O)CC1=O ZINC000095354416 415552485 /nfs/dbraw/zinc/55/24/85/415552485.db2.gz WQAXXRXOWWDHAO-GFCCVEGCSA-N 1 0 321.377 0.124 50 10 DCCARO Oc1ccc(Cl)cc1C[N@H+]1C[C@H](O)[C@@H](N2CCOCC2)C1 ZINC000022912101 658315108 /nfs/dbraw/zinc/31/51/08/658315108.db2.gz CMDPBHJTJNDNQL-ZFWWWQNUSA-N 1 0 312.797 0.923 50 10 DCCARO NC(=O)[C@H](CO)[NH2+]C1CCN(c2ccc3c(c2)CCC3)CC1 ZINC001506417975 1017263549 /nfs/dbraw/zinc/26/35/49/1017263549.db2.gz MZAGMXZVCWPCAL-INIZCTEOSA-N 1 0 303.406 0.580 50 10 DCCARO CNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)[NH+](C)C ZINC000008963959 395685008 /nfs/dbraw/zinc/68/50/08/395685008.db2.gz YBMLRNRKLNUAGS-AWEZNQCLSA-N 1 0 304.394 0.144 50 10 DCCARO CN1C(=O)C(=CNCCC[NH2+]C2CCCCC2)C(=O)N(C)C1=O ZINC000018086140 182092977 /nfs/dbraw/zinc/09/29/77/182092977.db2.gz CHMJDGYPSVGCBD-UHFFFAOYSA-N 1 0 322.409 0.823 50 10 DCCARO COc1cccc(C[NH+]2CCC(NS(C)(=O)=O)CC2)c1O ZINC000065430507 184343752 /nfs/dbraw/zinc/34/37/52/184343752.db2.gz CESCZPOUWSHHQS-UHFFFAOYSA-N 1 0 314.407 0.914 50 10 DCCARO CN1C(=O)C(=CNC2CC(C)(C)[NH2+]C(C)(C)C2)C(=O)N(C)C1=O ZINC000019732308 277006008 /nfs/dbraw/zinc/00/60/08/277006008.db2.gz YLKGTRUKLWVYSI-UHFFFAOYSA-N 1 0 322.409 0.820 50 10 DCCARO CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)C[N+]#N)cc1 ZINC000016037872 545642090 /nfs/dbraw/zinc/64/20/90/545642090.db2.gz OVOBESVMHBNELS-MRVPVSSYSA-N 1 0 310.335 0.182 50 10 DCCARO COc1ccc(O)c(C[N@@H+]2C[C@H](O)[C@@H](N3CCOCC3)C2)c1 ZINC000039429764 183017982 /nfs/dbraw/zinc/01/79/82/183017982.db2.gz TWHYRNUWXJULRC-HOCLYGCPSA-N 1 0 308.378 0.278 50 10 DCCARO COc1ccc(N2CCN(C(=O)[C@@H]3C[C@@H](O)C[NH2+]3)CC2)cc1 ZINC000314169056 257236800 /nfs/dbraw/zinc/23/68/00/257236800.db2.gz ZBMCRTJGGBUIRN-HIFRSBDPSA-N 1 0 305.378 0.067 50 10 DCCARO CCCCN1C(=O)C(=CNCCC[NH+](C)C)C(=O)NC1=S ZINC000019950493 182169380 /nfs/dbraw/zinc/16/93/80/182169380.db2.gz CSSMKNKOQZRWSV-ZHACJKMWSA-N 1 0 312.439 0.455 50 10 DCCARO CC[C@H](C)N1C(=O)C(=CNCCC[NH+](C)C)C(=O)NC1=S ZINC000020326103 182207872 /nfs/dbraw/zinc/20/78/72/182207872.db2.gz GXPKQCJLMYDTLU-SPQRFVMMSA-N 1 0 312.439 0.453 50 10 DCCARO COc1ccc(N2CCN(C(=O)[C@H]3C[NH2+]CCO3)CC2)cc1F ZINC000188272570 536687095 /nfs/dbraw/zinc/68/70/95/536687095.db2.gz RQQAAVVRZKRNLV-OAHLLOKOSA-N 1 0 323.368 0.471 50 10 DCCARO O=S1(=O)CC[C@@H]([NH2+]Cc2ccc(N3CCOCC3)cc2)C1 ZINC000021048993 415152492 /nfs/dbraw/zinc/15/24/92/415152492.db2.gz PMENPYUEOCLLBJ-CQSZACIVSA-N 1 0 310.419 0.800 50 10 DCCARO O=C1NC(=S)N(C2CC2)C(=O)C1=CNCC[NH+]1CCCCC1 ZINC000001848395 395681320 /nfs/dbraw/zinc/68/13/20/395681320.db2.gz RWHYOBLQGUHWLV-ZRDIBKRKSA-N 1 0 322.434 0.352 50 10 DCCARO NC(=O)[C@H]1CCC[N@H+](Cc2ccc(N3CCNC(=O)C3)cc2)C1 ZINC000095972181 415568205 /nfs/dbraw/zinc/56/82/05/415568205.db2.gz NWVCFWHVKGPWKH-AWEZNQCLSA-N 1 0 316.405 0.320 50 10 DCCARO CCN1C(=O)C(=CNCCC[NH+](C)C)C(=O)N(CC)C1=S ZINC000019997652 182176010 /nfs/dbraw/zinc/17/60/10/182176010.db2.gz OYIBXCDIZNZFMS-UHFFFAOYSA-N 1 0 312.439 0.407 50 10 DCCARO COc1ccc(N2CCN(S(=O)(=O)CCC[NH3+])CC2)cc1 ZINC000026423511 395694301 /nfs/dbraw/zinc/69/43/01/395694301.db2.gz CLAFYWBXRMGTCI-UHFFFAOYSA-N 1 0 313.423 0.496 50 10 DCCARO CCNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+](C)C ZINC000005340453 285474757 /nfs/dbraw/zinc/47/47/57/285474757.db2.gz FDOLSVLMSCRDIX-AWEZNQCLSA-N 1 0 306.410 0.608 50 10 DCCARO CN(C)c1ccc([C@@H](CNC(=O)C(=O)NC2CC2)[NH+](C)C)cc1 ZINC000005340457 181231783 /nfs/dbraw/zinc/23/17/83/181231783.db2.gz NCNHQHHUSDWPOZ-OAHLLOKOSA-N 1 0 318.421 0.750 50 10 DCCARO COc1ccc(CN2CCO[C@@]3(C2)C[NH2+]CCOC3)c(O)c1 ZINC000072133131 191044271 /nfs/dbraw/zinc/04/42/71/191044271.db2.gz BFBQWDALORNDHI-MRXNPFEDSA-N 1 0 308.378 0.592 50 10 DCCARO COc1ccc(N2CCN(C(=O)[C@H]3C[NH2+]CCO3)CC2)cc1 ZINC000188026123 186245590 /nfs/dbraw/zinc/24/55/90/186245590.db2.gz UUOXVVTVBRASAT-OAHLLOKOSA-N 1 0 305.378 0.332 50 10 DCCARO CCCCN1C(=O)C(=CNCC[N+](C)(C)C)C(=O)NC1=S ZINC000005870537 181291880 /nfs/dbraw/zinc/29/18/80/181291880.db2.gz BFSJRXCADQKLQV-UHFFFAOYSA-O 1 0 313.447 0.210 50 10 DCCARO CC[C@H](C)N1C(=O)C(=CN[C@H]2CCCC[C@@H]2[NH3+])C(=O)NC1=S ZINC000020292953 276556359 /nfs/dbraw/zinc/55/63/59/276556359.db2.gz GBHDLDQHKWFARI-YUVINFIJSA-N 1 0 324.450 0.772 50 10 DCCARO C[O+]=NN(O)CC(COc1ccccc1)([N+](=O)[O-])[N+](=O)[O-] ZINC000225417092 395859673 /nfs/dbraw/zinc/85/96/73/395859673.db2.gz FWZDMDUQBNDIOX-UHFFFAOYSA-N 1 0 301.235 0.730 50 10 DCCARO O[C@H]1COC[C@@H]1[NH2+]C1CCN(c2ccc3c(c2)OCO3)CC1 ZINC000584898881 396636109 /nfs/dbraw/zinc/63/61/09/396636109.db2.gz BUCLRPHITSEBNV-KBPBESRZSA-N 1 0 306.362 0.733 50 10 DCCARO C[NH+](C)CCNC=C1C(=O)NC(=S)N(C2CCCCC2)C1=O ZINC000002293374 276761205 /nfs/dbraw/zinc/76/12/05/276761205.db2.gz LIOZSJVYYFBZQF-ZRDIBKRKSA-N 1 0 324.450 0.598 50 10 DCCARO