smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)CC[N@H+]1CCNC(=O)[C@@H]1CC(=O)NCc1ccc(O)cc1O ZINC000072147086 203170720 /nfs/dbraw/zinc/17/07/20/203170720.db2.gz YOWGHUHWNIICLI-HNNXBMFYSA-N 1 1 349.431 0.951 50 10 ECCAMO CCN(CC)c1ccc(C[N@@H+]2CCN3C(=O)CNC(=O)[C@H]3C2)c(C)c1 ZINC000065407132 436659134 /nfs/dbraw/zinc/65/91/34/436659134.db2.gz HILCQVYAGRPSFP-QGZVFWFLSA-N 1 1 344.459 0.984 50 10 ECCAMO CCN(CC)c1ccc(C[N@H+]2CCN3C(=O)CNC(=O)[C@H]3C2)c(C)c1 ZINC000065407132 436659138 /nfs/dbraw/zinc/65/91/38/436659138.db2.gz HILCQVYAGRPSFP-QGZVFWFLSA-N 1 1 344.459 0.984 50 10 ECCAMO [NH3+][C@H]1CCCC[C@@H]1NC=C1C(=O)NC(=O)N(Cc2ccco2)C1=O ZINC000019359017 202005283 /nfs/dbraw/zinc/00/52/83/202005283.db2.gz NQMLYQHGLIYKKQ-DPGNGVPNSA-N 1 1 332.360 0.601 50 10 ECCAMO CN1C(=O)NC(=O)C(=CNC2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000019996028 202028591 /nfs/dbraw/zinc/02/85/91/202028591.db2.gz RDPCGRBFJMEYJN-RVDMUPIBSA-N 1 1 342.399 0.833 50 10 ECCAMO C[NH+](C)CCCNC=C1C(=O)NC(=O)N(CCc2ccccc2)C1=O ZINC000100587126 206248236 /nfs/dbraw/zinc/24/82/36/206248236.db2.gz IWFRLNKPPPGCTA-FYWRMAATSA-N 1 1 344.415 0.733 50 10 ECCAMO C[NH+](C)CCCNC=C1C(=O)NC(=S)N(c2ccccc2)C1=O ZINC000002333161 435966320 /nfs/dbraw/zinc/96/63/20/435966320.db2.gz VZZUOVVMFXAVAL-ACCUITESSA-N 1 1 332.429 0.860 50 10 ECCAMO COc1ccc(N2CCN(C(=O)N[C@H]3C[N@H+](C)C[C@@H]3OC)CC2)cc1 ZINC000584901842 439626692 /nfs/dbraw/zinc/62/66/92/439626692.db2.gz AXOHLELOVPIMET-IRXDYDNUSA-N 1 1 348.447 0.856 50 10 ECCAMO C[NH+](C)CCCNC=C1C(=O)NC(=O)N(Cc2ccc(F)cc2)C1=O ZINC000002195797 435965610 /nfs/dbraw/zinc/96/56/10/435965610.db2.gz RVUDKJZDMOTXDC-GXDHUFHOSA-N 1 1 348.378 0.829 50 10 ECCAMO [NH3+][C@@H]1CCCC[C@@H]1NC=C1C(=O)NC(=O)N(Cc2ccco2)C1=O ZINC000020502157 212140586 /nfs/dbraw/zinc/14/05/86/212140586.db2.gz NQMLYQHGLIYKKQ-GTMNMCRUSA-N 1 1 332.360 0.601 50 10 ECCAMO Cc1cc(C[N@@H+]2CCN3C(=O)CNC(=O)[C@@H]3C2)ccc1N1CCCC1 ZINC000065502357 436664928 /nfs/dbraw/zinc/66/49/28/436664928.db2.gz HDSWRVDEIUBUBO-KRWDZBQOSA-N 1 1 342.443 0.738 50 10 ECCAMO Cc1cc(C[N@H+]2CCN3C(=O)CNC(=O)[C@@H]3C2)ccc1N1CCCC1 ZINC000065502357 436664933 /nfs/dbraw/zinc/66/49/33/436664933.db2.gz HDSWRVDEIUBUBO-KRWDZBQOSA-N 1 1 342.443 0.738 50 10 ECCAMO C[NH+](C)CCCNC=C1C(=O)NC(=O)N(Cc2ccccc2)C1=O ZINC000002285400 435964716 /nfs/dbraw/zinc/96/47/16/435964716.db2.gz KTJWSUYOAIJFRY-SDNWHVSQSA-N 1 1 330.388 0.690 50 10 ECCAMO CCCCCCN1C(=O)NC(=O)C(=CNCC[N+](C)(C)C)C1=O ZINC000005929440 435993298 /nfs/dbraw/zinc/99/32/98/435993298.db2.gz LHWDKMOLQHXDIE-UHFFFAOYSA-O 1 1 325.433 0.825 50 10 ECCAMO COc1cccc(N2C(=O)C(=CNCC[NH+](C)C)C(=O)NC2=S)c1 ZINC000019359957 436108953 /nfs/dbraw/zinc/10/89/53/436108953.db2.gz QZEJQESZFOCULQ-JLHYYAGUSA-N 1 1 348.428 0.478 50 10 ECCAMO [NH3+][C@H]1CCCC[C@H]1NC=C1C(=O)NC(=O)N(Cc2ccco2)C1=O ZINC000020502162 212139946 /nfs/dbraw/zinc/13/99/46/212139946.db2.gz NQMLYQHGLIYKKQ-UAIPSJAGSA-N 1 1 332.360 0.601 50 10 ECCAMO CN1C(=O)C(=Cc2ccc(N3CC[NH+](C)CC3)o2)C(=O)N(C)C1=O ZINC000002828327 277112700 /nfs/dbraw/zinc/11/27/00/277112700.db2.gz QPDPIQNPUCHNDQ-UHFFFAOYSA-N 1 1 332.360 0.465 50 10 ECCAMO COc1ccc(N2CC[NH+](Cc3cc(=O)n(C)c(=O)n3C)CC2)cc1 ZINC000058229924 132803725 /nfs/dbraw/zinc/80/37/25/132803725.db2.gz DKRDMHYGQFLLIB-UHFFFAOYSA-N 1 1 344.415 0.415 50 10 ECCAMO COc1ccc(N2CCC[N@H+](CC(=O)N3CCNC(=O)C3)CC2)cc1 ZINC000065520298 436664486 /nfs/dbraw/zinc/66/44/86/436664486.db2.gz ZFRHCYNHDMVOOS-UHFFFAOYSA-N 1 1 346.431 0.166 50 10 ECCAMO COc1ccc(N2CCC[N@@H+](CC(=O)N3CCNC(=O)C3)CC2)cc1 ZINC000065520298 436664489 /nfs/dbraw/zinc/66/44/89/436664489.db2.gz ZFRHCYNHDMVOOS-UHFFFAOYSA-N 1 1 346.431 0.166 50 10 ECCAMO CC(C)CC[N@H+]1CCNC(=O)[C@H]1CC(=O)NCc1ccc(O)cc1O ZINC000072147087 216033539 /nfs/dbraw/zinc/03/35/39/216033539.db2.gz YOWGHUHWNIICLI-OAHLLOKOSA-N 1 1 349.431 0.951 50 10 ECCAMO C[NH+](C)CCNC=C1C(=O)NC(=S)N(c2ccccc2F)C1=O ZINC000002208797 435964730 /nfs/dbraw/zinc/96/47/30/435964730.db2.gz PYIYDSFPMURVFK-MDZDMXLPSA-N 1 1 336.392 0.609 50 10 ECCAMO C[NH+](C)CCNC=C1C(=O)NC(=O)N(CCc2ccc(F)cc2)C1=O ZINC000002252234 435963265 /nfs/dbraw/zinc/96/32/65/435963265.db2.gz OSXYIESEHVAWDD-SDNWHVSQSA-N 1 1 348.378 0.482 50 10 ECCAMO C[NH+](C)CCCNC=C1C(=O)NC(=O)N(CCc2ccccc2)C1=O ZINC000002365273 435963942 /nfs/dbraw/zinc/96/39/42/435963942.db2.gz IWFRLNKPPPGCTA-SQFISAMPSA-N 1 1 344.415 0.733 50 10 ECCAMO CCCCN1C(=O)NC(=O)C(=CNNCC[NH+](CC)CC)C1=O ZINC000020358105 212122142 /nfs/dbraw/zinc/12/21/42/212122142.db2.gz OSRINXXLJALAMX-VAWYXSNFSA-N 1 1 325.413 0.389 50 10 ECCAMO C[NH+](C)CCNC=C1C(=O)NC(=O)N(Cc2ccc(F)cc2)C1=O ZINC000002409433 435966227 /nfs/dbraw/zinc/96/62/27/435966227.db2.gz OSDHHJVZFHJAED-LCYFTJDESA-N 1 1 334.351 0.439 50 10 ECCAMO C[NH+](C)CCNC=C1C(=O)NC(=S)N(c2ccc(F)cc2)C1=O ZINC000002301591 289151937 /nfs/dbraw/zinc/15/19/37/289151937.db2.gz MLFKNVQNCWMUGZ-FMIVXFBMSA-N 1 1 336.392 0.609 50 10 ECCAMO C[N+](C)(C)CCNC=C1C(=O)NC(=O)N(CCc2ccccc2)C1=O ZINC000002429886 435965468 /nfs/dbraw/zinc/96/54/68/435965468.db2.gz VYJVGRMTEYPMJI-UHFFFAOYSA-O 1 1 345.423 0.487 50 10 ECCAMO CS(=O)(=O)N1CCC[N@H+](Cc2cc3c(cc2O)OCO3)CC1 ZINC000012984004 436058888 /nfs/dbraw/zinc/05/88/88/436058888.db2.gz YJVZHKDGVRSONE-UHFFFAOYSA-N 1 1 328.390 0.588 50 10 ECCAMO CS(=O)(=O)N1CCC[N@@H+](Cc2cc3c(cc2O)OCO3)CC1 ZINC000012984004 436058896 /nfs/dbraw/zinc/05/88/96/436058896.db2.gz YJVZHKDGVRSONE-UHFFFAOYSA-N 1 1 328.390 0.588 50 10 ECCAMO COC(=O)/C=C/c1ccc(N2CC[N@H+](C)[C@H](CO)C2)c([N+](=O)[O-])c1 ZINC000585134914 439633589 /nfs/dbraw/zinc/63/35/89/439633589.db2.gz PBCPWJHNHAYMLE-BPJJOFIESA-N 1 1 335.360 0.894 50 10 ECCAMO COC(=O)/C=C/c1ccc(N2CC[N@@H+](C)[C@H](CO)C2)c([N+](=O)[O-])c1 ZINC000585134914 439633592 /nfs/dbraw/zinc/63/35/92/439633592.db2.gz PBCPWJHNHAYMLE-BPJJOFIESA-N 1 1 335.360 0.894 50 10 ECCAMO C[NH+]1CCN(c2ccc(/C=C3/NC(=S)NC3=O)cc2[N+](=O)[O-])CC1 ZINC000034138057 436252814 /nfs/dbraw/zinc/25/28/14/436252814.db2.gz HZDVTWGPKKAEOM-DHZHZOJOSA-N 1 1 347.400 0.692 50 10 ECCAMO [NH3+][C@@H]1CCCC[C@H]1NC=C1C(=O)NC(=O)N(Cc2ccco2)C1=O ZINC000020502160 202046437 /nfs/dbraw/zinc/04/64/37/202046437.db2.gz NQMLYQHGLIYKKQ-NALFIARHSA-N 1 1 332.360 0.601 50 10 ECCAMO COc1cc(C[N@@H+]2CCN3CCNC(=O)[C@H]3C2)ccc1N1CCCC1 ZINC000244884098 545936760 /nfs/dbraw/zinc/93/67/60/545936760.db2.gz YFEAOFCLNPBAIK-QGZVFWFLSA-N 1 1 344.459 0.911 50 10 ECCAMO COc1cc(C[N@H+]2CCN3CCNC(=O)[C@H]3C2)ccc1N1CCCC1 ZINC000244884098 545936766 /nfs/dbraw/zinc/93/67/66/545936766.db2.gz YFEAOFCLNPBAIK-QGZVFWFLSA-N 1 1 344.459 0.911 50 10 ECCAMO C[NH+](C)CCNC=C1C(=O)NC(=O)N(CCc2ccccc2)C1=O ZINC000002304147 435963754 /nfs/dbraw/zinc/96/37/54/435963754.db2.gz QIAQCHHKVHDZCV-OWBHPGMISA-N 1 1 330.388 0.343 50 10 ECCAMO COc1ccc(N2CCN(C(=O)CN3CC[N@@H+](C)C[C@H]3C)CC2)cc1 ZINC000089938924 436421911 /nfs/dbraw/zinc/42/19/11/436421911.db2.gz UCRTYODXRDYNOA-MRXNPFEDSA-N 1 1 346.475 0.980 50 10 ECCAMO Cc1cc(O)c(C[NH+]2CCN(S(=O)(=O)N(C)C)CC2)cc1C ZINC000026648295 436166327 /nfs/dbraw/zinc/16/63/27/436166327.db2.gz FXGGYLVGPIYHBZ-UHFFFAOYSA-N 1 1 327.450 0.933 50 10 ECCAMO CCN(CC)c1ccc(C[N@@H+]2CCN3C(=O)CNC(=O)[C@@H]3C2)c(C)c1 ZINC000065407131 436659578 /nfs/dbraw/zinc/65/95/78/436659578.db2.gz HILCQVYAGRPSFP-KRWDZBQOSA-N 1 1 344.459 0.984 50 10 ECCAMO CCN(CC)c1ccc(C[N@H+]2CCN3C(=O)CNC(=O)[C@@H]3C2)c(C)c1 ZINC000065407131 436659580 /nfs/dbraw/zinc/65/95/80/436659580.db2.gz HILCQVYAGRPSFP-KRWDZBQOSA-N 1 1 344.459 0.984 50 10 ECCAMO C[NH+](C)CCNC=C1C(=O)NC(=O)N(CCC2=CCCCC2)C1=O ZINC000002279432 435964027 /nfs/dbraw/zinc/96/40/27/435964027.db2.gz DAOYRFCPWSJYSS-WYMLVPIESA-N 1 1 334.420 0.990 50 10 ECCAMO Cc1ccccc1N1C(=O)C(=CNCC[NH+](C)C)C(=O)NC1=S ZINC000019204195 436104228 /nfs/dbraw/zinc/10/42/28/436104228.db2.gz ZKZARTMPPXCRGG-ZRDIBKRKSA-N 1 1 332.429 0.778 50 10 ECCAMO COC(=O)/C=C\c1ccc(N2CC[N@H+](C)[C@H](CO)C2)c([N+](=O)[O-])c1 ZINC000863982489 590052601 /nfs/dbraw/zinc/05/26/01/590052601.db2.gz PBCPWJHNHAYMLE-AGLBCWCQSA-N 1 1 335.360 0.894 50 10 ECCAMO COC(=O)/C=C\c1ccc(N2CC[N@@H+](C)[C@H](CO)C2)c([N+](=O)[O-])c1 ZINC000863982489 590052604 /nfs/dbraw/zinc/05/26/04/590052604.db2.gz PBCPWJHNHAYMLE-AGLBCWCQSA-N 1 1 335.360 0.894 50 10 ECCAMO COc1ccc(N2C(=O)C(=CNCC[NH+](C)C)C(=O)NC2=S)cc1 ZINC000002274201 435965390 /nfs/dbraw/zinc/96/53/90/435965390.db2.gz JNNBXYMLJROHRQ-JLHYYAGUSA-N 1 1 348.428 0.478 50 10 ECCAMO COc1ccccc1N1C(=O)C(=CNCC[NH+](C)C)C(=O)NC1=S ZINC000002301299 435964966 /nfs/dbraw/zinc/96/49/66/435964966.db2.gz NIFBLHZEOIWKRD-ZHACJKMWSA-N 1 1 348.428 0.478 50 10 ECCAMO C[NH+](C)CCNC=C1C(=O)NC(=O)N(CCc2ccccc2)C1=O ZINC000100792173 436547601 /nfs/dbraw/zinc/54/76/01/436547601.db2.gz QIAQCHHKVHDZCV-WYMLVPIESA-N 1 1 330.388 0.343 50 10 ECCAMO O=C1NC(=O)N(Cc2ccco2)C(=O)C1=CNCC[NH+]1CCCCC1 ZINC000020023914 212094886 /nfs/dbraw/zinc/09/48/86/212094886.db2.gz XORHONPLTVMSPA-KAMYIIQDSA-N 1 1 346.387 0.817 50 10 ECCAMO C[NH+](C)CCNC=C1C(=O)NC(=O)N(CCC2=CCCCC2)C1=O ZINC000100257125 436547671 /nfs/dbraw/zinc/54/76/71/436547671.db2.gz DAOYRFCPWSJYSS-OWBHPGMISA-N 1 1 334.420 0.990 50 10 ECCAMO CC[NH+](CC)CCNC=C1C(=O)NC(=O)N(Cc2ccco2)C1=O ZINC000002298219 209838464 /nfs/dbraw/zinc/83/84/64/209838464.db2.gz XNHGDACITWTKEF-JLHYYAGUSA-N 1 1 334.376 0.673 50 10 ECCAMO C[N+](C)(C)CCNC=C1C(=O)NC(=O)N(Cc2ccccc2)C1=O ZINC000006202648 435996030 /nfs/dbraw/zinc/99/60/30/435996030.db2.gz JCUHMJNASNMBMU-UHFFFAOYSA-O 1 1 331.396 0.445 50 10 ECCAMO COc1ccc(N2CCN(C(=O)CN3CC[N@@H+](C)C[C@@H]3C)CC2)cc1 ZINC000089938926 436420709 /nfs/dbraw/zinc/42/07/09/436420709.db2.gz UCRTYODXRDYNOA-INIZCTEOSA-N 1 1 346.475 0.980 50 10 ECCAMO COc1ccc(CN2C(=O)NC(=O)C(=CNCC[NH+](C)C)C2=O)cc1 ZINC000002307166 435963383 /nfs/dbraw/zinc/96/33/83/435963383.db2.gz ACUWPYCATFOIQR-GXDHUFHOSA-N 1 1 346.387 0.309 50 10 ECCAMO C[NH+](C)CCNC=C1C(=O)NC(=O)N(Cc2ccc(F)cc2)C1=O ZINC000101039911 219114314 /nfs/dbraw/zinc/11/43/14/219114314.db2.gz OSDHHJVZFHJAED-UKTHLTGXSA-N 1 1 334.351 0.439 50 10 ECCAMO O=C1NC(=O)N(Cc2ccco2)C(=O)C1=CNCC[NH+]1CCCCC1 ZINC000100789532 436547515 /nfs/dbraw/zinc/54/75/15/436547515.db2.gz XORHONPLTVMSPA-SDNWHVSQSA-N 1 1 346.387 0.817 50 10 ECCAMO O=C(CN1CC[NH+](CCO)CC1)NCc1ccc(N2CCCC2)cc1 ZINC000069772283 435966351 /nfs/dbraw/zinc/96/63/51/435966351.db2.gz CSTIXXHVZVXTEQ-UHFFFAOYSA-N 1 1 346.475 0.513 50 10 ECCAMO Cc1ccc(N2C(=O)C(=CNCC[NH+](C)C)C(=O)NC2=S)cc1 ZINC000019997731 301622103 /nfs/dbraw/zinc/62/21/03/301622103.db2.gz PCIPNQUNKHCIPP-JLHYYAGUSA-N 1 1 332.429 0.778 50 10 ECCAMO Cc1cc(C[N@@H+]2CCN3C(=O)CNC(=O)[C@H]3C2)ccc1N1CCCC1 ZINC000065502362 436665596 /nfs/dbraw/zinc/66/55/96/436665596.db2.gz HDSWRVDEIUBUBO-QGZVFWFLSA-N 1 1 342.443 0.738 50 10 ECCAMO Cc1cc(C[N@H+]2CCN3C(=O)CNC(=O)[C@H]3C2)ccc1N1CCCC1 ZINC000065502362 436665601 /nfs/dbraw/zinc/66/56/01/436665601.db2.gz HDSWRVDEIUBUBO-QGZVFWFLSA-N 1 1 342.443 0.738 50 10 ECCAMO COC(=O)/C=C\c1ccc(N2CC[N@H+](C)[C@@H](CO)C2)c([N+](=O)[O-])c1 ZINC000863982490 590052394 /nfs/dbraw/zinc/05/23/94/590052394.db2.gz PBCPWJHNHAYMLE-RYWCDNDXSA-N 1 1 335.360 0.894 50 10 ECCAMO COC(=O)/C=C\c1ccc(N2CC[N@@H+](C)[C@@H](CO)C2)c([N+](=O)[O-])c1 ZINC000863982490 590052395 /nfs/dbraw/zinc/05/23/95/590052395.db2.gz PBCPWJHNHAYMLE-RYWCDNDXSA-N 1 1 335.360 0.894 50 10 ECCAMO COc1cc(C[N@@H+]2CCN3CCNC(=O)[C@@H]3C2)ccc1N1CCCC1 ZINC000065428340 436659199 /nfs/dbraw/zinc/65/91/99/436659199.db2.gz YFEAOFCLNPBAIK-KRWDZBQOSA-N 1 1 344.459 0.911 50 10 ECCAMO COc1cc(C[N@H+]2CCN3CCNC(=O)[C@@H]3C2)ccc1N1CCCC1 ZINC000065428340 436659201 /nfs/dbraw/zinc/65/92/01/436659201.db2.gz YFEAOFCLNPBAIK-KRWDZBQOSA-N 1 1 344.459 0.911 50 10 ECCAMO COC(=O)/C=C/c1ccc(N2CC[N@H+](C)[C@@H](CO)C2)c([N+](=O)[O-])c1 ZINC000585134915 439633483 /nfs/dbraw/zinc/63/34/83/439633483.db2.gz PBCPWJHNHAYMLE-DIECRNLCSA-N 1 1 335.360 0.894 50 10 ECCAMO COC(=O)/C=C/c1ccc(N2CC[N@@H+](C)[C@@H](CO)C2)c([N+](=O)[O-])c1 ZINC000585134915 439633485 /nfs/dbraw/zinc/63/34/85/439633485.db2.gz PBCPWJHNHAYMLE-DIECRNLCSA-N 1 1 335.360 0.894 50 10 ECCAMO Cc1cccc(N2C(=O)C(=CNCC[NH+](C)C)C(=O)NC2=S)c1 ZINC000020025450 436106826 /nfs/dbraw/zinc/10/68/26/436106826.db2.gz ISGYOAOWVKLOEK-JLHYYAGUSA-N 1 1 332.429 0.778 50 10 ECCAMO CN(C)S(=O)(=O)N1CC[NH+](Cc2cc3c(cc2O)CCC3)CC1 ZINC000045723003 436374698 /nfs/dbraw/zinc/37/46/98/436374698.db2.gz IFNILXJOHXVSRN-UHFFFAOYSA-N 1 1 339.461 0.805 50 10 ECCAMO