smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)CCNC=C1C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O ZINC000002307293 435966178 /nfs/dbraw/zinc/96/61/78/435966178.db2.gz AKNAYTYXPRZCNJ-FMIVXFBMSA-N -1 3 336.779 0.958 50 10 ECCAHM CN(C)CCNC=C1C(=O)[N-]C(=S)N(CCc2ccccc2)C1=O ZINC000002593489 435966811 /nfs/dbraw/zinc/96/68/11/435966811.db2.gz HUOIQRVQACZCMI-OWBHPGMISA-N -1 3 346.456 0.508 50 10 ECCAHM CN1C(=O)[N-]C(=O)C(=CNC2CCN(Cc3ccccc3)CC2)C1=O ZINC000019996028 202028592 /nfs/dbraw/zinc/02/85/92/202028592.db2.gz RDPCGRBFJMEYJN-RVDMUPIBSA-N -1 3 342.399 0.833 50 10 ECCAHM COc1ccc(N2CCCN(C(=O)C[C@H]3NC(=O)[N-]C3=O)CC2)cc1 ZINC000071821398 203119395 /nfs/dbraw/zinc/11/93/95/203119395.db2.gz IRGYVCNDXWFDJD-CQSZACIVSA-N -1 3 346.387 0.332 50 10 ECCAHM C[C@@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N(C)Cc1ccccc1[O-] ZINC000069737107 203041925 /nfs/dbraw/zinc/04/19/25/203041925.db2.gz KIVPWNBGBPKAMV-JSGCOSHPSA-N -1 3 340.445 0.858 50 10 ECCAHM O=C1N=C(N2CCN(CCO)CC2)S/C1=C\c1ccccc1[O-] ZINC000004679671 435981086 /nfs/dbraw/zinc/98/10/86/435981086.db2.gz IGFDLRQFNXTZKU-KAMYIIQDSA-N -1 3 333.413 0.972 50 10 ECCAHM O=C1N=C(N2CCN(CCO)CC2)S/C1=C\c1ccc([O-])cc1 ZINC000000083919 435948614 /nfs/dbraw/zinc/94/86/14/435948614.db2.gz FSVIIHDHCGSQLI-KAMYIIQDSA-N -1 3 333.413 0.972 50 10 ECCAHM COc1ccccc1N1C(=O)[N-]C(=O)C(=CNCCN(C)C)C1=O ZINC000100786299 206255972 /nfs/dbraw/zinc/25/59/72/206255972.db2.gz PBXNCUWJANCLDS-ZHACJKMWSA-N -1 3 332.360 0.313 50 10 ECCAHM COc1ccc(N2C(=O)[N-]C(=O)C(=CNCCN(C)C)C2=O)cc1 ZINC000095483782 436496805 /nfs/dbraw/zinc/49/68/05/436496805.db2.gz WWYQIAOXFPZWJE-RAXLEYEMSA-N -1 3 332.360 0.313 50 10 ECCAHM COc1ccc(N2CCCN(C(=O)C[C@@H]3NC(=O)[N-]C3=O)CC2)cc1 ZINC000071821399 436013454 /nfs/dbraw/zinc/01/34/54/436013454.db2.gz IRGYVCNDXWFDJD-AWEZNQCLSA-N -1 3 346.387 0.332 50 10 ECCAHM O=C(NCCN1CCN(c2ncccn2)CC1)c1cccc(O)c1[O-] ZINC000170600213 436946106 /nfs/dbraw/zinc/94/61/06/436946106.db2.gz XGZRPTXGNDTLFL-UHFFFAOYSA-N -1 3 343.387 0.440 50 10 ECCAHM CCOc1ccccc1N1C(=O)[N-]C(=O)C(=CNCCN(C)C)C1=O ZINC000019997401 436107579 /nfs/dbraw/zinc/10/75/79/436107579.db2.gz PUGJKFHDEGCKLF-VAWYXSNFSA-N -1 3 346.387 0.703 50 10 ECCAHM CC(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccccc1[O-])[NH2+][C@]2(C)C(=O)[O-] ZINC000230021527 242225340 /nfs/dbraw/zinc/22/53/40/242225340.db2.gz PYLBGKORTKMTSH-MRHIQRDNSA-N -1 3 332.356 0.889 50 10 ECCAHM COc1cccc([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@H]3C(=O)N(C)C(=O)[C@@H]23)c1[O-] ZINC000245257217 243102986 /nfs/dbraw/zinc/10/29/86/243102986.db2.gz XDQGAOKGLVNKPO-UDKBDQPSSA-N -1 3 334.328 0.119 50 10 biogenic,in-vitro ECCAHM CC(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccccc1[O-])[NH2+][C@@]2(C)C(=O)[O-] ZINC000019857177 436107733 /nfs/dbraw/zinc/10/77/33/436107733.db2.gz PYLBGKORTKMTSH-NEULZYRMSA-N -1 3 332.356 0.889 50 10 ECCAHM COc1cccc(N2C(=O)C(=CNCCN(C)C)C(=O)[N-]C2=S)c1 ZINC000019359957 436108960 /nfs/dbraw/zinc/10/89/60/436108960.db2.gz QZEJQESZFOCULQ-JLHYYAGUSA-N -1 3 348.428 0.478 50 10 ECCAHM CN(C)CCNC=C1C(=O)[N-]C(=O)N(c2ccccc2Cl)C1=O ZINC000100768352 219105655 /nfs/dbraw/zinc/10/56/55/219105655.db2.gz LENLIWSGGBAJAU-MDZDMXLPSA-N -1 3 336.779 0.958 50 10 ECCAHM CC[C@@H](C)N1C(=O)C(=CNN2CCN(C)CC2)C(=O)[N-]C1=S ZINC000020333007 280104088 /nfs/dbraw/zinc/10/40/88/280104088.db2.gz LVENRHSKQIBCMG-OYVNLZQHSA-N -1 3 325.438 0.504 50 10 ECCAHM CN(Cc1ccc(N2CCCC2)cc1)C(=O)C[C@H]1NC(=O)[N-]C1=O ZINC000097597413 219038102 /nfs/dbraw/zinc/03/81/02/219038102.db2.gz JTMKLOWUVIJEQK-CQSZACIVSA-N -1 3 330.388 0.843 50 10 ECCAHM COc1ccc(N(CC(=O)[O-])CC(=O)N2CCCN(C)CC2)cc1 ZINC000034926576 295154922 /nfs/dbraw/zinc/15/49/22/295154922.db2.gz GIUXVEBYPFWNTF-UHFFFAOYSA-N -1 3 335.404 0.750 50 10 ECCAHM CN(C)CCNC=C1C(=O)[N-]C(=O)N(c2ccccc2Cl)C1=O ZINC000002237635 435965023 /nfs/dbraw/zinc/96/50/23/435965023.db2.gz LENLIWSGGBAJAU-KTKRTIGZSA-N -1 3 336.779 0.958 50 10 ECCAHM CN(C)CCNC=C1C(=O)[N-]C(=O)N(c2cccc(Cl)c2)C1=O ZINC000002284085 435965664 /nfs/dbraw/zinc/96/56/64/435965664.db2.gz PHUYMFNXWBBWGT-FMIVXFBMSA-N -1 3 336.779 0.958 50 10 ECCAHM CCCCN1C(=O)C(=CNN2CCN(C)CC2)C(=O)[N-]C1=S ZINC000020332036 212119345 /nfs/dbraw/zinc/11/93/45/212119345.db2.gz CEEOLUGCMJKTQO-ZHACJKMWSA-N -1 3 325.438 0.506 50 10 ECCAHM CN(C)CCNC=C1C(=O)[N-]C(=S)N(c2ccccc2F)C1=O ZINC000002208797 435964737 /nfs/dbraw/zinc/96/47/37/435964737.db2.gz PYIYDSFPMURVFK-MDZDMXLPSA-N -1 3 336.392 0.609 50 10 ECCAHM CN(C)CCNC=C1C(=O)[N-]C(=O)N(CCc2ccc(F)cc2)C1=O ZINC000002252234 435963272 /nfs/dbraw/zinc/96/32/72/435963272.db2.gz OSXYIESEHVAWDD-SDNWHVSQSA-N -1 3 348.378 0.482 50 10 ECCAHM COc1cccc([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@@H]3C(=O)N(C)C(=O)[C@H]23)c1[O-] ZINC000004693965 295320523 /nfs/dbraw/zinc/32/05/23/295320523.db2.gz XDQGAOKGLVNKPO-YPIXOSSWSA-N -1 3 334.328 0.119 50 10 biogenic,in-vitro ECCAHM COc1cccc([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@H]3C(=O)N(C)C(=O)[C@H]23)c1[O-] ZINC000019858479 295320657 /nfs/dbraw/zinc/32/06/57/295320657.db2.gz XDQGAOKGLVNKPO-BBKSZCTCSA-N -1 3 334.328 0.119 50 10 biogenic,in-vitro ECCAHM CCCCN1C(=O)[N-]C(=O)C(=CNNCCN(CC)CC)C1=O ZINC000020358105 212122144 /nfs/dbraw/zinc/12/21/44/212122144.db2.gz OSRINXXLJALAMX-VAWYXSNFSA-N -1 3 325.413 0.389 50 10 ECCAHM CN(Cc1ccc(N2CCCC2)cc1)C(=O)C[C@@H]1NC(=O)[N-]C1=O ZINC000097597418 219038413 /nfs/dbraw/zinc/03/84/13/219038413.db2.gz JTMKLOWUVIJEQK-AWEZNQCLSA-N -1 3 330.388 0.843 50 10 ECCAHM CC[C@H](C)N1C(=O)C(=CNN2CCN(C)CC2)C(=O)[N-]C1=S ZINC000020333011 280732015 /nfs/dbraw/zinc/73/20/15/280732015.db2.gz LVENRHSKQIBCMG-SPQRFVMMSA-N -1 3 325.438 0.504 50 10 ECCAHM CN(C)CCNC=C1C(=O)[N-]C(=O)N(Cc2ccc(F)cc2)C1=O ZINC000002409433 435966231 /nfs/dbraw/zinc/96/62/31/435966231.db2.gz OSDHHJVZFHJAED-LCYFTJDESA-N -1 3 334.351 0.439 50 10 ECCAHM CN(C)CCNC=C1C(=O)[N-]C(=S)N(c2ccc(F)cc2)C1=O ZINC000002301591 289151940 /nfs/dbraw/zinc/15/19/40/289151940.db2.gz MLFKNVQNCWMUGZ-FMIVXFBMSA-N -1 3 336.392 0.609 50 10 ECCAHM COc1cccc(N2C(=O)[N-]C(=O)C(=CNCCN(C)C)C2=O)c1 ZINC000002333539 435964338 /nfs/dbraw/zinc/96/43/38/435964338.db2.gz YSRUIOABSVOGHN-JLHYYAGUSA-N -1 3 332.360 0.313 50 10 ECCAHM CC(C)N1C(=O)[C@@H]2[C@H](c3ccccc3[O-])[NH2+][C@@](C)(C(=O)[O-])[C@H]2C1=O ZINC000245256383 201152086 /nfs/dbraw/zinc/15/20/86/201152086.db2.gz PYLBGKORTKMTSH-PFHKOEEOSA-N -1 3 332.356 0.889 50 10 ECCAHM CN1CCN(c2ccc(/C=C3/NC(=S)[N-]C3=O)cc2[N+](=O)[O-])CC1 ZINC000034138057 436252818 /nfs/dbraw/zinc/25/28/18/436252818.db2.gz HZDVTWGPKKAEOM-DHZHZOJOSA-N -1 3 347.400 0.692 50 10 ECCAHM C[C@@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N(C)Cc1ccccc1[O-] ZINC000069737105 203041937 /nfs/dbraw/zinc/04/19/37/203041937.db2.gz KIVPWNBGBPKAMV-GXTWGEPZSA-N -1 3 340.445 0.858 50 10 ECCAHM COC(=O)C=C1NN(c2ccccc2)C([O-])=C1C(C)=NCC(=O)OC ZINC000012862013 201871100 /nfs/dbraw/zinc/87/11/00/201871100.db2.gz ZBDIVBAAHBCRQS-WJDWOHSUSA-N -1 3 345.355 0.989 50 10 ECCAHM CN(C)CCNC=C1C(=O)[N-]C(=S)N(CCc2ccccc2)C1=O ZINC000101179509 219118394 /nfs/dbraw/zinc/11/83/94/219118394.db2.gz HUOIQRVQACZCMI-WYMLVPIESA-N -1 3 346.456 0.508 50 10 ECCAHM CN(C)CCNC=C1C(=O)[N-]C(=O)N(CCc2ccccc2)C1=O ZINC000002304147 435963758 /nfs/dbraw/zinc/96/37/58/435963758.db2.gz QIAQCHHKVHDZCV-OWBHPGMISA-N -1 3 330.388 0.343 50 10 ECCAHM Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)[N-]N1C(=O)CSC1=S ZINC000003912901 435976745 /nfs/dbraw/zinc/97/67/45/435976745.db2.gz KFEOBQOAJIOQSN-UHFFFAOYSA-N -1 3 349.781 0.645 50 10 ECCAHM C[C@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N(C)Cc1ccccc1[O-] ZINC000069737108 435962578 /nfs/dbraw/zinc/96/25/78/435962578.db2.gz KIVPWNBGBPKAMV-OCCSQVGLSA-N -1 3 340.445 0.858 50 10 ECCAHM CCOc1ccc(N2C(=O)[N-]C(=O)C(=CNCCN(C)C)C2=O)cc1 ZINC000019996843 436108228 /nfs/dbraw/zinc/10/82/28/436108228.db2.gz SGNNGHWTYVHGCJ-KAMYIIQDSA-N -1 3 346.387 0.703 50 10 ECCAHM COc1ccc(N2CCN(C(=O)CC[C@H]3NC(=O)[N-]C3=O)CC2)cc1 ZINC000008028634 436022240 /nfs/dbraw/zinc/02/22/40/436022240.db2.gz QIKHNUORULICMT-CQSZACIVSA-N -1 3 346.387 0.332 50 10 ECCAHM CCOc1ccc(N2C(=O)[N-]C(=O)C(=CNCCN(C)C)C2=O)cc1 ZINC000100776052 219106719 /nfs/dbraw/zinc/10/67/19/219106719.db2.gz SGNNGHWTYVHGCJ-SDNWHVSQSA-N -1 3 346.387 0.703 50 10 ECCAHM CN(C)CCNC=C1C(=O)[N-]C(=O)N(CCC2=CCCCC2)C1=O ZINC000002279432 435964030 /nfs/dbraw/zinc/96/40/30/435964030.db2.gz DAOYRFCPWSJYSS-WYMLVPIESA-N -1 3 334.420 0.990 50 10 ECCAHM Cc1ccccc1N1C(=O)C(=CNCCN(C)C)C(=O)[N-]C1=S ZINC000019204195 436104233 /nfs/dbraw/zinc/10/42/33/436104233.db2.gz ZKZARTMPPXCRGG-ZRDIBKRKSA-N -1 3 332.429 0.778 50 10 ECCAHM CC(C)N1C(=O)[C@@H]2[C@H](c3ccccc3[O-])[NH2+][C@](C)(C(=O)[O-])[C@H]2C1=O ZINC000245256381 243102764 /nfs/dbraw/zinc/10/27/64/243102764.db2.gz PYLBGKORTKMTSH-LKQDWFRTSA-N -1 3 332.356 0.889 50 10 ECCAHM COc1ccc(N2C(=O)C(=CNCCN(C)C)C(=O)[N-]C2=S)cc1 ZINC000002274201 435965395 /nfs/dbraw/zinc/96/53/95/435965395.db2.gz JNNBXYMLJROHRQ-JLHYYAGUSA-N -1 3 348.428 0.478 50 10 ECCAHM COc1ccccc1N1C(=O)C(=CNCCN(C)C)C(=O)[N-]C1=S ZINC000002301299 435964969 /nfs/dbraw/zinc/96/49/69/435964969.db2.gz NIFBLHZEOIWKRD-ZHACJKMWSA-N -1 3 348.428 0.478 50 10 ECCAHM CN(C)CCNC=C1C(=O)[N-]C(=O)N(CCc2ccccc2)C1=O ZINC000100792173 436547602 /nfs/dbraw/zinc/54/76/02/436547602.db2.gz QIAQCHHKVHDZCV-WYMLVPIESA-N -1 3 330.388 0.343 50 10 ECCAHM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=CNCCN1CCCCC1 ZINC000020023914 212094887 /nfs/dbraw/zinc/09/48/87/212094887.db2.gz XORHONPLTVMSPA-KAMYIIQDSA-N -1 3 346.387 0.817 50 10 ECCAHM C[C@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N(C)Cc1ccccc1[O-] ZINC000069737106 435962243 /nfs/dbraw/zinc/96/22/43/435962243.db2.gz KIVPWNBGBPKAMV-TZMCWYRMSA-N -1 3 340.445 0.858 50 10 ECCAHM COc1ccc(N2C(=O)[N-]C(=O)C(=CNCCN(C)C)C2=O)cc1 ZINC000002288125 435963817 /nfs/dbraw/zinc/96/38/17/435963817.db2.gz WWYQIAOXFPZWJE-JLHYYAGUSA-N -1 3 332.360 0.313 50 10 ECCAHM CN(C)CCNC=C1C(=O)[N-]C(=O)N(CCC2=CCCCC2)C1=O ZINC000100257125 436547672 /nfs/dbraw/zinc/54/76/72/436547672.db2.gz DAOYRFCPWSJYSS-OWBHPGMISA-N -1 3 334.420 0.990 50 10 ECCAHM COc1ccc(N2CCN(C(=O)CC[C@@H]3NC(=O)[N-]C3=O)CC2)cc1 ZINC000008028638 436020971 /nfs/dbraw/zinc/02/09/71/436020971.db2.gz QIKHNUORULICMT-AWEZNQCLSA-N -1 3 346.387 0.332 50 10 ECCAHM CN1CCN(NC=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)CC1 ZINC000017194877 290048439 /nfs/dbraw/zinc/04/84/39/290048439.db2.gz OCCYNZVWFSXPPP-ACCUITESSA-N -1 3 345.428 0.911 50 10 ECCAHM COc1ccc(CN2C(=O)[N-]C(=O)C(=CNCCN(C)C)C2=O)cc1 ZINC000002307166 435963389 /nfs/dbraw/zinc/96/33/89/435963389.db2.gz ACUWPYCATFOIQR-GXDHUFHOSA-N -1 3 346.387 0.309 50 10 ECCAHM COc1cccc([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@@H]3C(=O)N(C)C(=O)[C@@H]23)c1[O-] ZINC000217630392 241266477 /nfs/dbraw/zinc/26/64/77/241266477.db2.gz XDQGAOKGLVNKPO-INLINHOESA-N -1 3 334.328 0.119 50 10 biogenic,in-vitro ECCAHM CN(C)CCNC=C1C(=O)[N-]C(=O)N(Cc2ccc(F)cc2)C1=O ZINC000101039911 219114317 /nfs/dbraw/zinc/11/43/17/219114317.db2.gz OSDHHJVZFHJAED-UKTHLTGXSA-N -1 3 334.351 0.439 50 10 ECCAHM COc1ccccc1N1C(=O)[N-]C(=O)C(=CNCCN(C)C)C1=O ZINC000002301158 435965178 /nfs/dbraw/zinc/96/51/78/435965178.db2.gz PBXNCUWJANCLDS-KHPPLWFESA-N -1 3 332.360 0.313 50 10 ECCAHM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNCCN(C)C)C2=O)c1C ZINC000020393868 436111472 /nfs/dbraw/zinc/11/14/72/436111472.db2.gz IURVEHCAJIVSRS-JLHYYAGUSA-N -1 3 330.388 0.921 50 10 ECCAHM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=CNCCN1CCCCC1 ZINC000100789532 436547521 /nfs/dbraw/zinc/54/75/21/436547521.db2.gz XORHONPLTVMSPA-SDNWHVSQSA-N -1 3 346.387 0.817 50 10 ECCAHM Cc1ccc(N2C(=O)C(=CNCCN(C)C)C(=O)[N-]C2=S)cc1 ZINC000019997731 301622105 /nfs/dbraw/zinc/62/21/05/301622105.db2.gz PCIPNQUNKHCIPP-JLHYYAGUSA-N -1 3 332.429 0.778 50 10 ECCAHM Cc1cccc(N2C(=O)C(=CNCCN(C)C)C(=O)[N-]C2=S)c1 ZINC000020025450 436106835 /nfs/dbraw/zinc/10/68/35/436106835.db2.gz ISGYOAOWVKLOEK-JLHYYAGUSA-N -1 3 332.429 0.778 50 10 ECCAHM CCc1ccc(N2C(=O)[N-]C(=O)C(=CNCCN(C)C)C2=O)cc1 ZINC000019994778 436107408 /nfs/dbraw/zinc/10/74/08/436107408.db2.gz RIRHMOZGNYKXQA-SDNWHVSQSA-N -1 3 330.388 0.867 50 10 ECCAHM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNCCN(C)C)C2=O)c1C ZINC000101135544 219117318 /nfs/dbraw/zinc/11/73/18/219117318.db2.gz IURVEHCAJIVSRS-RAXLEYEMSA-N -1 3 330.388 0.921 50 10 ECCAHM