smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]=C(NCC[NH+]1CCC1)N1CCN(CC(=O)N2CCOCC2)CC1 ZINC000261662826 657843857 /nfs/dbraw/zinc/84/38/57/657843857.db2.gz BIFGGQMBACVDLL-UHFFFAOYSA-N 2 2 352.483 -1.256 20 30 FAEDLP CNC(=O)NCC(=O)N(C)C1CC[NH+](CC(=O)N2CC[NH+](C)CC2)CC1 ZINC000330498323 483113724 /nfs/dbraw/zinc/11/37/24/483113724.db2.gz AKCYDOSWCRWFPI-UHFFFAOYSA-N 2 2 368.482 -1.183 20 30 FAEDLP COC(=O)C1(O)CC[NH+](CC#CC[NH+]2CCC(O)(C(=O)OC)CC2)CC1 ZINC000367456002 483018875 /nfs/dbraw/zinc/01/88/75/483018875.db2.gz ACCDUKFECAIKSH-UHFFFAOYSA-N 2 2 368.430 -1.010 20 30 FAEDLP C[NH+]1CCN(S(=O)(=O)N2CCN(C(=O)[C@@H]([NH3+])CCCC#N)CC2)CC1 ZINC000424091647 483329347 /nfs/dbraw/zinc/32/93/47/483329347.db2.gz DYOQUFFVFLPTJG-AWEZNQCLSA-N 2 2 372.495 -1.356 20 30 FAEDLP C[NH+]1CCN(S(=O)(=O)N2CCN(C(=O)[C@H]([NH3+])CCCC#N)CC2)CC1 ZINC000424091652 483329188 /nfs/dbraw/zinc/32/91/88/483329188.db2.gz DYOQUFFVFLPTJG-CQSZACIVSA-N 2 2 372.495 -1.356 20 30 FAEDLP C[NH+](CC#CC[N@H+](C)CC(=O)N1CCOCC1)CC(=O)N1CCOCC1 ZINC000530358375 483554356 /nfs/dbraw/zinc/55/43/56/483554356.db2.gz CYMVEFLJPWLQQX-UHFFFAOYSA-N 2 2 366.462 -1.429 20 30 FAEDLP C[NH+](CC#CC[N@@H+](C)CC(=O)N1CCOCC1)CC(=O)N1CCOCC1 ZINC000530358375 483554346 /nfs/dbraw/zinc/55/43/46/483554346.db2.gz CYMVEFLJPWLQQX-UHFFFAOYSA-N 2 2 366.462 -1.429 20 30 FAEDLP COC(=O)[C@@H]1C[C@@H](O)C[N@H+](CC#CC[NH+]2C[C@H](C(=O)OC)C[C@H](O)C2)C1 ZINC000592193560 482805968 /nfs/dbraw/zinc/80/59/68/482805968.db2.gz BXEUCOFYAOADQU-FPCVCCKLSA-N 2 2 368.430 -1.299 20 30 FAEDLP COC(=O)[C@@H]1C[C@@H](O)C[N@@H+](CC#CC[NH+]2C[C@H](C(=O)OC)C[C@H](O)C2)C1 ZINC000592193560 482805966 /nfs/dbraw/zinc/80/59/66/482805966.db2.gz BXEUCOFYAOADQU-FPCVCCKLSA-N 2 2 368.430 -1.299 20 30 FAEDLP COC(=O)[C@@H]1C[C@@H](O)C[NH+](CC#CC[N@H+]2C[C@H](C(=O)OC)C[C@H](O)C2)C1 ZINC000592193560 482805963 /nfs/dbraw/zinc/80/59/63/482805963.db2.gz BXEUCOFYAOADQU-FPCVCCKLSA-N 2 2 368.430 -1.299 20 30 FAEDLP COC(=O)[C@@H]1C[C@@H](O)C[NH+](CC#CC[N@@H+]2C[C@H](C(=O)OC)C[C@H](O)C2)C1 ZINC000592193560 482805960 /nfs/dbraw/zinc/80/59/60/482805960.db2.gz BXEUCOFYAOADQU-FPCVCCKLSA-N 2 2 368.430 -1.299 20 30 FAEDLP COC(=O)[C@@H]1C[C@H](O)C[N@H+](CC#CC[NH+]2C[C@@H](O)C[C@H](C(=O)OC)C2)C1 ZINC000592193561 482806008 /nfs/dbraw/zinc/80/60/08/482806008.db2.gz BXEUCOFYAOADQU-FZKCQIBNSA-N 2 2 368.430 -1.299 20 30 FAEDLP COC(=O)[C@@H]1C[C@H](O)C[N@@H+](CC#CC[NH+]2C[C@@H](O)C[C@H](C(=O)OC)C2)C1 ZINC000592193561 482806006 /nfs/dbraw/zinc/80/60/06/482806006.db2.gz BXEUCOFYAOADQU-FZKCQIBNSA-N 2 2 368.430 -1.299 20 30 FAEDLP COC(=O)[C@@H]1C[C@H](O)C[NH+](CC#CC[N@@H+]2C[C@@H](O)C[C@H](C(=O)OC)C2)C1 ZINC000592193561 482806005 /nfs/dbraw/zinc/80/60/05/482806005.db2.gz BXEUCOFYAOADQU-FZKCQIBNSA-N 2 2 368.430 -1.299 20 30 FAEDLP COC(=O)[C@@H]1C[C@H](O)C[NH+](CC#CC[N@H+]2C[C@@H](O)C[C@H](C(=O)OC)C2)C1 ZINC000592193561 482806002 /nfs/dbraw/zinc/80/60/02/482806002.db2.gz BXEUCOFYAOADQU-FZKCQIBNSA-N 2 2 368.430 -1.299 20 30 FAEDLP COC(=O)[C@@H]1C[C@H](O)C[N@H+](CC#CC[NH+]2C[C@H](O)C[C@H](C(=O)OC)C2)C1 ZINC000592193562 482805807 /nfs/dbraw/zinc/80/58/07/482805807.db2.gz BXEUCOFYAOADQU-SYMSYNOKSA-N 2 2 368.430 -1.299 20 30 FAEDLP COC(=O)[C@@H]1C[C@H](O)C[N@@H+](CC#CC[NH+]2C[C@H](O)C[C@H](C(=O)OC)C2)C1 ZINC000592193562 482805802 /nfs/dbraw/zinc/80/58/02/482805802.db2.gz BXEUCOFYAOADQU-SYMSYNOKSA-N 2 2 368.430 -1.299 20 30 FAEDLP COC(=O)[C@@H]1C[C@H](O)C[NH+](CC#CC[N@@H+]2C[C@H](O)C[C@H](C(=O)OC)C2)C1 ZINC000592193562 482805797 /nfs/dbraw/zinc/80/57/97/482805797.db2.gz BXEUCOFYAOADQU-SYMSYNOKSA-N 2 2 368.430 -1.299 20 30 FAEDLP COC(=O)[C@@H]1C[C@H](O)C[NH+](CC#CC[N@H+]2C[C@H](O)C[C@H](C(=O)OC)C2)C1 ZINC000592193562 482805787 /nfs/dbraw/zinc/80/57/87/482805787.db2.gz BXEUCOFYAOADQU-SYMSYNOKSA-N 2 2 368.430 -1.299 20 30 FAEDLP COC(=O)[C@@H]1C[C@H](O)C[NH+](CC#CC[N@H+]2C[C@H](C(=O)OC)C[C@H](O)C2)C1 ZINC000592193563 482806881 /nfs/dbraw/zinc/80/68/81/482806881.db2.gz BXEUCOFYAOADQU-WCVJEAGWSA-N 2 2 368.430 -1.299 20 30 FAEDLP COC(=O)[C@@H]1C[C@H](O)C[NH+](CC#CC[N@@H+]2C[C@H](C(=O)OC)C[C@H](O)C2)C1 ZINC000592193563 482806873 /nfs/dbraw/zinc/80/68/73/482806873.db2.gz BXEUCOFYAOADQU-WCVJEAGWSA-N 2 2 368.430 -1.299 20 30 FAEDLP C[N@H+]1CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)[C@H](C[NH3+])C1 ZINC000592477015 483446252 /nfs/dbraw/zinc/44/62/52/483446252.db2.gz MQOZFLDULOFAHI-CYBMUJFWSA-N 2 2 351.432 -1.062 20 30 FAEDLP C[N@@H+]1CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)[C@H](C[NH3+])C1 ZINC000592477015 483446249 /nfs/dbraw/zinc/44/62/49/483446249.db2.gz MQOZFLDULOFAHI-CYBMUJFWSA-N 2 2 351.432 -1.062 20 30 FAEDLP C[N@H+]1CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)[C@@H](C[NH3+])C1 ZINC000592477016 483446118 /nfs/dbraw/zinc/44/61/18/483446118.db2.gz MQOZFLDULOFAHI-ZDUSSCGKSA-N 2 2 351.432 -1.062 20 30 FAEDLP C[N@@H+]1CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)[C@@H](C[NH3+])C1 ZINC000592477016 483446114 /nfs/dbraw/zinc/44/61/14/483446114.db2.gz MQOZFLDULOFAHI-ZDUSSCGKSA-N 2 2 351.432 -1.062 20 30 FAEDLP O=C1CO[C@@H]2CC[NH+](CC#CC[N@H+]3CC[C@@H]4OCC(=O)N[C@H]4C3)C[C@H]2N1 ZINC000625463221 482594712 /nfs/dbraw/zinc/59/47/12/482594712.db2.gz IHJNKOLLGUZJFU-GEEKYZPCSA-N 2 2 362.430 -1.832 20 30 FAEDLP O=C1CO[C@@H]2CC[NH+](CC#CC[N@@H+]3CC[C@@H]4OCC(=O)N[C@H]4C3)C[C@H]2N1 ZINC000625463221 482594708 /nfs/dbraw/zinc/59/47/08/482594708.db2.gz IHJNKOLLGUZJFU-GEEKYZPCSA-N 2 2 362.430 -1.832 20 30 FAEDLP O=C1CO[C@@H]2CC[N@@H+](CC#CC[NH+]3CC[C@@H]4OCC(=O)N[C@H]4C3)C[C@H]2N1 ZINC000625463221 482594701 /nfs/dbraw/zinc/59/47/01/482594701.db2.gz IHJNKOLLGUZJFU-GEEKYZPCSA-N 2 2 362.430 -1.832 20 30 FAEDLP O=C1CO[C@@H]2CC[N@H+](CC#CC[NH+]3CC[C@@H]4OCC(=O)N[C@H]4C3)C[C@H]2N1 ZINC000625463221 482594693 /nfs/dbraw/zinc/59/46/93/482594693.db2.gz IHJNKOLLGUZJFU-GEEKYZPCSA-N 2 2 362.430 -1.832 20 30 FAEDLP CC[NH+]1CCO[C@H](C(=O)NCC#CCNC(=O)[C@@H]2C[N@@H+](CC)CCO2)C1 ZINC000680340085 483797866 /nfs/dbraw/zinc/79/78/66/483797866.db2.gz UYXUXOFNDJSBQA-HOTGVXAUSA-N 2 2 366.462 -1.336 20 30 FAEDLP CC[NH+]1CCO[C@H](C(=O)NCC#CCNC(=O)[C@@H]2C[N@H+](CC)CCO2)C1 ZINC000680340085 483797864 /nfs/dbraw/zinc/79/78/64/483797864.db2.gz UYXUXOFNDJSBQA-HOTGVXAUSA-N 2 2 366.462 -1.336 20 30 FAEDLP CC[NH+]1CCO[C@@H](C(=O)NCC#CCNC(=O)[C@H]2C[N@@H+](CC)CCO2)C1 ZINC000680340086 483797847 /nfs/dbraw/zinc/79/78/47/483797847.db2.gz UYXUXOFNDJSBQA-HZPDHXFCSA-N 2 2 366.462 -1.336 20 30 FAEDLP CC[NH+]1CCO[C@@H](C(=O)NCC#CCNC(=O)[C@H]2C[N@H+](CC)CCO2)C1 ZINC000680340086 483797846 /nfs/dbraw/zinc/79/78/46/483797846.db2.gz UYXUXOFNDJSBQA-HZPDHXFCSA-N 2 2 366.462 -1.336 20 30 FAEDLP CC[NH+]1CCO[C@@H](C(=O)NCC#CCNC(=O)[C@@H]2C[N@@H+](CC)CCO2)C1 ZINC000680340087 483797839 /nfs/dbraw/zinc/79/78/39/483797839.db2.gz UYXUXOFNDJSBQA-IYBDPMFKSA-N 2 2 366.462 -1.336 20 30 FAEDLP CC[NH+]1CCO[C@@H](C(=O)NCC#CCNC(=O)[C@@H]2C[N@H+](CC)CCO2)C1 ZINC000680340087 483797838 /nfs/dbraw/zinc/79/78/38/483797838.db2.gz UYXUXOFNDJSBQA-IYBDPMFKSA-N 2 2 366.462 -1.336 20 30 FAEDLP CC[NH+]1CCO[C@H](C(=O)NCC#CCNC(=O)[C@H]2C[N@@H+](CC)CCO2)C1 ZINC000680340087 483797836 /nfs/dbraw/zinc/79/78/36/483797836.db2.gz UYXUXOFNDJSBQA-IYBDPMFKSA-N 2 2 366.462 -1.336 20 30 FAEDLP CC[NH+]1CCO[C@H](C(=O)NCC#CCNC(=O)[C@H]2C[N@H+](CC)CCO2)C1 ZINC000680340087 483797834 /nfs/dbraw/zinc/79/78/34/483797834.db2.gz UYXUXOFNDJSBQA-IYBDPMFKSA-N 2 2 366.462 -1.336 20 30 FAEDLP C=C(C[NH+](C)C)C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000764225223 658502215 /nfs/dbraw/zinc/50/22/15/658502215.db2.gz ZDJNBPQSDDLBLV-UHFFFAOYSA-N 2 2 359.496 -1.259 20 30 FAEDLP C#CCNS(=O)(=O)N1CC[NH+](CCC(=O)N2CC[NH+](C)CC2)CC1 ZINC000801526066 659319811 /nfs/dbraw/zinc/31/98/11/659319811.db2.gz YLXNPXNLJCMTGJ-UHFFFAOYSA-N 2 2 357.480 -1.764 20 30 FAEDLP C#CC[NH+]1CCC(C(=O)N[C@@H]2C[N@@H+]([C@H](C)C(=O)N(C)C)C[C@H]2O)CC1 ZINC001078227433 679939336 /nfs/dbraw/zinc/93/93/36/679939336.db2.gz ZFDONRKXJXRPIN-FVQBIDKESA-N 2 2 350.463 -1.030 20 30 FAEDLP C#CC[NH+]1CCC(C(=O)N[C@@H]2C[N@H+]([C@H](C)C(=O)N(C)C)C[C@H]2O)CC1 ZINC001078227433 679939331 /nfs/dbraw/zinc/93/93/31/679939331.db2.gz ZFDONRKXJXRPIN-FVQBIDKESA-N 2 2 350.463 -1.030 20 30 FAEDLP C#CC[NH+]1CCC(C(=O)N[C@@H]2C[N@@H+]([C@@H](C)C(=O)N(C)C)C[C@H]2O)CC1 ZINC001078227434 679939491 /nfs/dbraw/zinc/93/94/91/679939491.db2.gz ZFDONRKXJXRPIN-NUEKZKHPSA-N 2 2 350.463 -1.030 20 30 FAEDLP C#CC[NH+]1CCC(C(=O)N[C@@H]2C[N@H+]([C@@H](C)C(=O)N(C)C)C[C@H]2O)CC1 ZINC001078227434 679939488 /nfs/dbraw/zinc/93/94/88/679939488.db2.gz ZFDONRKXJXRPIN-NUEKZKHPSA-N 2 2 350.463 -1.030 20 30 FAEDLP C#CC[NH+]1CCC(C(=O)N[C@@H]2C[N@@H+]([C@H](C)C(=O)N(C)C)C[C@@H]2O)CC1 ZINC001084090433 790617685 /nfs/dbraw/zinc/61/76/85/790617685.db2.gz ZFDONRKXJXRPIN-BMFZPTHFSA-N 2 2 350.463 -1.030 20 30 FAEDLP C#CC[NH+]1CCC(C(=O)N[C@@H]2C[N@H+]([C@H](C)C(=O)N(C)C)C[C@@H]2O)CC1 ZINC001084090433 790617682 /nfs/dbraw/zinc/61/76/82/790617682.db2.gz ZFDONRKXJXRPIN-BMFZPTHFSA-N 2 2 350.463 -1.030 20 30 FAEDLP C#CC[NH+]1CCC(C(=O)N[C@@H]2C[N@@H+]([C@@H](C)C(=O)N(C)C)C[C@@H]2O)CC1 ZINC001084090434 790617840 /nfs/dbraw/zinc/61/78/40/790617840.db2.gz ZFDONRKXJXRPIN-IMJJTQAJSA-N 2 2 350.463 -1.030 20 30 FAEDLP C#CC[NH+]1CCC(C(=O)N[C@@H]2C[N@H+]([C@@H](C)C(=O)N(C)C)C[C@@H]2O)CC1 ZINC001084090434 790617835 /nfs/dbraw/zinc/61/78/35/790617835.db2.gz ZFDONRKXJXRPIN-IMJJTQAJSA-N 2 2 350.463 -1.030 20 30 FAEDLP N#CCNC(=O)C[NH2+]CCNC(=O)[C@@H]1CC[C@H](C[NH+]2CCOCC2)O1 ZINC001131610649 790829317 /nfs/dbraw/zinc/82/93/17/790829317.db2.gz AWZQARBPRPRKRK-KGLIPLIRSA-N 2 2 353.423 -1.788 20 30 FAEDLP C=CCNC(=O)C[NH2+]CCNC(=O)[C@@H]1CC[C@H](C[NH+]2CCOCC2)O1 ZINC001131610729 790829263 /nfs/dbraw/zinc/82/92/63/790829263.db2.gz FPQIHSGRFAXYLZ-CABCVRRESA-N 2 2 354.451 -1.126 20 30 FAEDLP C#CCNC(=O)C[NH2+]CCNC(=O)[C@@H]1CC[C@H](C[NH+]2CCOCC2)O1 ZINC001131613913 790830358 /nfs/dbraw/zinc/83/03/58/790830358.db2.gz RUJSNOQNCXJNAU-CABCVRRESA-N 2 2 352.435 -1.679 20 30 FAEDLP C=CC[NH+]1CCN(C(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])CC1 ZINC001160432493 792899768 /nfs/dbraw/zinc/89/97/68/792899768.db2.gz YBAFZKKPQCOUDD-UHFFFAOYSA-N 2 2 354.411 -3.376 20 30 FAEDLP C=CC[NH+]1CCN(C(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)C[NH3+])CC1 ZINC001160436575 792900020 /nfs/dbraw/zinc/90/00/20/792900020.db2.gz LBBABGGVDLXDGL-KBPBESRZSA-N 2 2 351.451 -1.229 20 30 FAEDLP CS(=O)(=O)O[C@H]1C[NH2+][C@H](C(=O)N2CC[C@@H]([NH+]3CCC([NH3+])CC3)C2)C1 ZINC001161380280 792911928 /nfs/dbraw/zinc/91/19/28/792911928.db2.gz STPRWXVYAJSGLO-MCIONIFRSA-N 3 2 360.480 -1.283 20 30 FAEDLP CS(=O)(=O)O[C@H]1C[NH2+][C@H](C(=O)N2CC[C@H]([NH+]3CCC([NH3+])CC3)C2)C1 ZINC001161380281 792911843 /nfs/dbraw/zinc/91/18/43/792911843.db2.gz STPRWXVYAJSGLO-MJBXVCDLSA-N 3 2 360.480 -1.283 20 30 FAEDLP C=CCNC(=O)NC(=O)[C@@H](C)[N@H+]1C[C@@H](O)[C@H](NC(=O)CC[NH+](C)C)C1 ZINC001195869370 792267005 /nfs/dbraw/zinc/26/70/05/792267005.db2.gz BWDFKKDOQGTQEY-JHJVBQTASA-N 2 2 355.439 -1.500 20 30 FAEDLP C=CCNC(=O)NC(=O)[C@@H](C)[N@@H+]1C[C@@H](O)[C@H](NC(=O)CC[NH+](C)C)C1 ZINC001195869370 792266995 /nfs/dbraw/zinc/26/69/95/792266995.db2.gz BWDFKKDOQGTQEY-JHJVBQTASA-N 2 2 355.439 -1.500 20 30 FAEDLP C=CCNC(=O)NC(=O)[C@H](C)[N@H+]1C[C@@H](O)[C@H](NC(=O)CC[NH+](C)C)C1 ZINC001195869373 792267511 /nfs/dbraw/zinc/26/75/11/792267511.db2.gz BWDFKKDOQGTQEY-YNEHKIRRSA-N 2 2 355.439 -1.500 20 30 FAEDLP C=CCNC(=O)NC(=O)[C@H](C)[N@@H+]1C[C@@H](O)[C@H](NC(=O)CC[NH+](C)C)C1 ZINC001195869373 792267503 /nfs/dbraw/zinc/26/75/03/792267503.db2.gz BWDFKKDOQGTQEY-YNEHKIRRSA-N 2 2 355.439 -1.500 20 30 FAEDLP C=CCN1CC[C@H]([N@@H+]2C[C@@H](O)[C@H](NC(=O)COCC[NH+](C)C)C2)C1=O ZINC001197826218 792379302 /nfs/dbraw/zinc/37/93/02/792379302.db2.gz RCVXYJXSFXQIKG-QLFBSQMISA-N 2 2 354.451 -1.487 20 30 FAEDLP C=CCN1CC[C@H]([N@H+]2C[C@@H](O)[C@H](NC(=O)COCC[NH+](C)C)C2)C1=O ZINC001197826218 792379290 /nfs/dbraw/zinc/37/92/90/792379290.db2.gz RCVXYJXSFXQIKG-QLFBSQMISA-N 2 2 354.451 -1.487 20 30 FAEDLP C=CCN1CC[C@@H]([N@@H+]2C[C@@H](O)[C@H](NC(=O)COCC[NH+](C)C)C2)C1=O ZINC001197826219 792378521 /nfs/dbraw/zinc/37/85/21/792378521.db2.gz RCVXYJXSFXQIKG-RBSFLKMASA-N 2 2 354.451 -1.487 20 30 FAEDLP C=CCN1CC[C@@H]([N@H+]2C[C@@H](O)[C@H](NC(=O)COCC[NH+](C)C)C2)C1=O ZINC001197826219 792378508 /nfs/dbraw/zinc/37/85/08/792378508.db2.gz RCVXYJXSFXQIKG-RBSFLKMASA-N 2 2 354.451 -1.487 20 30 FAEDLP CCN(CCC#N)C(=O)C[NH+]1C[C@@H](O)[C@H](NC(=O)[C@@H]2CC[N@@H+](C)C2)C1 ZINC001198653799 792417581 /nfs/dbraw/zinc/41/75/81/792417581.db2.gz OBKHFLXSAWQFKP-RBSFLKMASA-N 2 2 351.451 -1.138 20 30 FAEDLP CCN(CCC#N)C(=O)C[NH+]1C[C@@H](O)[C@H](NC(=O)[C@@H]2CC[N@H+](C)C2)C1 ZINC001198653799 792417574 /nfs/dbraw/zinc/41/75/74/792417574.db2.gz OBKHFLXSAWQFKP-RBSFLKMASA-N 2 2 351.451 -1.138 20 30 FAEDLP CCN(CCC#N)C(=O)C[N@H+]1C[C@@H](O)[C@H](NC(=O)[C@@H]2CC[NH+](C)C2)C1 ZINC001198653799 792417567 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