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[NH+]([C@@H]2CCN(c3sccc3C#N)C2=O)C[C@@H](C)S1 ZINC000083213902 185219711 /nfs/dbraw/zinc/21/97/11/185219711.db2.gz IMAJYGBGZGLDBA-NQBHXWOUSA-N 1 2 321.471 2.551 40 30 DFEBLO C=CCNC(=O)[C@H]1CCCN(c2[nH+]c3ccccc3n2CC)C1 ZINC000013566356 425757077 /nfs/dbraw/zinc/75/70/77/425757077.db2.gz VRITWXOFRURIBP-AWEZNQCLSA-N 1 2 312.417 2.575 40 30 DFEBLO C=C(C)COc1ccccc1C[N@@H+](C)[C@@]1(C)CCS(=O)(=O)C1 ZINC000013995742 425764867 /nfs/dbraw/zinc/76/48/67/425764867.db2.gz VRMSJOBEMLOHQI-KRWDZBQOSA-N 1 2 323.458 2.651 40 30 DFEBLO C=C(C)COc1ccccc1C[N@H+](C)[C@@]1(C)CCS(=O)(=O)C1 ZINC000013995742 425764870 /nfs/dbraw/zinc/76/48/70/425764870.db2.gz VRMSJOBEMLOHQI-KRWDZBQOSA-N 1 2 323.458 2.651 40 30 DFEBLO Cc1ccccc1Oc1c(N)cc(C#N)n1Cc1[nH+]ccn1C ZINC000225879357 426614983 /nfs/dbraw/zinc/61/49/83/426614983.db2.gz HLBJGXRXHYRIIY-UHFFFAOYSA-N 1 2 307.357 2.825 40 30 DFEBLO C[C@H]1C[NH+]([C@@H]2CCN(c3sccc3C#N)C2=O)C[C@H](C)S1 ZINC000083213897 185219785 /nfs/dbraw/zinc/21/97/85/185219785.db2.gz IMAJYGBGZGLDBA-GMXVVIOVSA-N 1 2 321.471 2.551 40 30 DFEBLO CCNC(=S)N/[NH+]=C/c1ccc(N2CCCCC2)cc1OC ZINC000006570034 398355555 /nfs/dbraw/zinc/35/55/55/398355555.db2.gz FBDJJOLUOVAHOQ-LDADJPATSA-N 1 2 320.462 2.503 40 30 DFEBLO C=CCNC(=O)[C@@H]1CCCN(c2[nH+]c3ccccc3n2CC)C1 ZINC000013566355 181863147 /nfs/dbraw/zinc/86/31/47/181863147.db2.gz VRITWXOFRURIBP-CQSZACIVSA-N 1 2 312.417 2.575 40 30 DFEBLO C=CCn1ncc(C[N@H+]2[C@@H]3CC[C@H]2Cc2nc(C)ncc23)c1C ZINC000012742670 425736095 /nfs/dbraw/zinc/73/60/95/425736095.db2.gz YIIJDCIJXMABSQ-MAUKXSAKSA-N 1 2 309.417 2.738 40 30 DFEBLO C=CCn1ncc(C[N@@H+]2[C@@H]3CC[C@H]2Cc2nc(C)ncc23)c1C ZINC000012742670 425736098 /nfs/dbraw/zinc/73/60/98/425736098.db2.gz YIIJDCIJXMABSQ-MAUKXSAKSA-N 1 2 309.417 2.738 40 30 DFEBLO O=[N+]([O-])c1ccc(O)c(/C=N/C[C@H]2CCC[N@@H+]3CCCC[C@@H]23)c1 ZINC000017610771 425787603 /nfs/dbraw/zinc/78/76/03/425787603.db2.gz LEVXMDULTLHBDO-QHQMAFQBSA-N 1 2 317.389 2.984 40 30 DFEBLO O=[N+]([O-])c1ccc(O)c(/C=N/C[C@H]2CCC[N@H+]3CCCC[C@@H]23)c1 ZINC000017610771 425787608 /nfs/dbraw/zinc/78/76/08/425787608.db2.gz LEVXMDULTLHBDO-QHQMAFQBSA-N 1 2 317.389 2.984 40 30 DFEBLO C[C@@H]1CC[N@H+](CC(=O)N[C@@](C)(C#N)C2CC2)[C@@H](c2ccco2)C1 ZINC000195531596 426537035 /nfs/dbraw/zinc/53/70/35/426537035.db2.gz PBNNKEIHMZKYJQ-SIIHOXLZSA-N 1 2 315.417 2.861 40 30 DFEBLO C[C@@H]1CC[N@@H+](CC(=O)N[C@@](C)(C#N)C2CC2)[C@@H](c2ccco2)C1 ZINC000195531596 426537040 /nfs/dbraw/zinc/53/70/40/426537040.db2.gz PBNNKEIHMZKYJQ-SIIHOXLZSA-N 1 2 315.417 2.861 40 30 DFEBLO O/N=C1\Cc2ccccc2[C@@H]1[NH+]1CCN(c2ccccc2)CC1 ZINC000006402908 295390677 /nfs/dbraw/zinc/39/06/77/295390677.db2.gz ZPTRUTUJVLOFSU-WOOAAIBNSA-N 1 2 307.397 2.936 40 30 DFEBLO C#C[C@H](Cc1ccccc1)OC(=O)c1cccc(-n2cc[nH+]c2)n1 ZINC000195574038 399187796 /nfs/dbraw/zinc/18/77/96/399187796.db2.gz XFYBKGXANMINDW-MRXNPFEDSA-N 1 2 317.348 2.669 40 30 DFEBLO Cc1cccc(Oc2c(N)cc(C#N)n2Cc2[nH+]ccn2C)c1 ZINC000225880002 426613902 /nfs/dbraw/zinc/61/39/02/426613902.db2.gz HLXGGGASULSGJI-UHFFFAOYSA-N 1 2 307.357 2.825 40 30 DFEBLO N#Cc1c(F)cccc1Nc1cc(C2CC2)[nH+]c(NC2CC2)n1 ZINC000329044920 427030856 /nfs/dbraw/zinc/03/08/56/427030856.db2.gz SYUONGBKWOCNHV-UHFFFAOYSA-N 1 2 309.348 2.526 40 30 DFEBLO NC(Cc1ccccc1Cl)=[NH+]OCCO[C@H]1CCCCO1 ZINC000192838046 427621188 /nfs/dbraw/zinc/62/11/88/427621188.db2.gz PEYOELVIGKQREF-HNNXBMFYSA-N 1 2 312.797 2.715 40 30 DFEBLO [NH2+]=C(NOC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2)c1ccc([N+](=O)[O-])cc1 ZINC000006926203 526808374 /nfs/dbraw/zinc/80/83/74/526808374.db2.gz KDRVGJUEPSRKHC-UHTWSYAYSA-N 1 2 317.345 2.585 40 30 DFEBLO CC(=Cc1ccc(N(C)C(C)C)[nH+]c1)c1nc(C)c(C#N)c(=O)[nH]1 ZINC000193611261 201086065 /nfs/dbraw/zinc/08/60/65/201086065.db2.gz SBRGUKALPWRMMN-XYOKQWHBSA-N 1 2 323.400 2.750 40 30 DFEBLO O=CN1CC[NH+]([C@@H]2CCCCCCCCCC/C2=N/O)CC1 ZINC000005621498 296442109 /nfs/dbraw/zinc/44/21/09/296442109.db2.gz NFOHEQBJOGPBFR-FXBHHXAOSA-N 1 2 309.454 2.874 40 30 DFEBLO Cc1c(C(=O)/C=C/c2[nH]cc[nH+]2)nnn1-c1ccc(Cl)cc1 ZINC000078715194 426182315 /nfs/dbraw/zinc/18/23/15/426182315.db2.gz CDOCLNFIVQTDEW-VOTSOKGWSA-N 1 2 313.748 2.848 40 30 DFEBLO CNc1nc(Nc2cccc(C#N)c2)cc(-c2ccccc2)[nH+]1 ZINC000329068600 427036415 /nfs/dbraw/zinc/03/64/15/427036415.db2.gz YQXJOTNQBWFXKS-UHFFFAOYSA-N 1 2 301.353 2.644 40 30 DFEBLO COC(=O)[C@H](c1cccc(C#N)c1)[NH+]1C[C@@H](C)S[C@H](C)C1 ZINC000083213881 185219755 /nfs/dbraw/zinc/21/97/55/185219755.db2.gz DOEUMPVGHDAKIG-JMSVASOKSA-N 1 2 304.415 2.598 40 30 DFEBLO O=[N+]([O-])c1ccc(O)c(/C=N/C[C@@H]2CCC[N@@H+]3CCCC[C@@H]23)c1 ZINC000017610768 182084694 /nfs/dbraw/zinc/08/46/94/182084694.db2.gz LEVXMDULTLHBDO-LFGMUVATSA-N 1 2 317.389 2.984 40 30 DFEBLO O=[N+]([O-])c1ccc(O)c(/C=N/C[C@@H]2CCC[N@H+]3CCCC[C@@H]23)c1 ZINC000017610768 182084695 /nfs/dbraw/zinc/08/46/95/182084695.db2.gz LEVXMDULTLHBDO-LFGMUVATSA-N 1 2 317.389 2.984 40 30 DFEBLO Cc1ccc(/C(C[NH+]2CCN(c3ccccc3)CC2)=N\O)cc1 ZINC000004824234 425621828 /nfs/dbraw/zinc/62/18/28/425621828.db2.gz GULZEOQHMYHUHT-VXPUYCOJSA-N 1 2 309.413 2.996 40 30 DFEBLO C(=[NH+]Nc1nc2ccccc2[nH]1)c1ccc(N2CCOCC2)cc1 ZINC000012546586 425731538 /nfs/dbraw/zinc/73/15/38/425731538.db2.gz MSFTUFAPLCOSMM-CPNJWEJPSA-N 1 2 321.384 2.846 40 30 DFEBLO C(=[NH+][N-]c1[nH]c2ccccc2[nH+]1)c1ccc(N2CCOCC2)cc1 ZINC000012546586 425731543 /nfs/dbraw/zinc/73/15/43/425731543.db2.gz MSFTUFAPLCOSMM-CPNJWEJPSA-N 1 2 321.384 2.846 40 30 DFEBLO COC(=O)[C@H](c1cccc(C#N)c1)[N@H+]1C[C@@H](C)S[C@@H](C)C1 ZINC000083213877 426229380 /nfs/dbraw/zinc/22/93/80/426229380.db2.gz DOEUMPVGHDAKIG-ZOWXZIJZSA-N 1 2 304.415 2.598 40 30 DFEBLO COC(=O)[C@H](c1cccc(C#N)c1)[N@@H+]1C[C@@H](C)S[C@@H](C)C1 ZINC000083213877 426229384 /nfs/dbraw/zinc/22/93/84/426229384.db2.gz DOEUMPVGHDAKIG-ZOWXZIJZSA-N 1 2 304.415 2.598 40 30 DFEBLO C=CCN1CC[N@@H+](Cc2csc(C)n2)Cc2cccnc21 ZINC000096198879 426406240 /nfs/dbraw/zinc/40/62/40/426406240.db2.gz YTPOUHFBYQKIHB-UHFFFAOYSA-N 1 2 300.431 2.855 40 30 DFEBLO C=CCN1CC[N@H+](Cc2csc(C)n2)Cc2cccnc21 ZINC000096198879 426406243 /nfs/dbraw/zinc/40/62/43/426406243.db2.gz YTPOUHFBYQKIHB-UHFFFAOYSA-N 1 2 300.431 2.855 40 30 DFEBLO COc1cccc(Oc2c(N)cc(C#N)n2Cc2[nH+]ccn2C)c1 ZINC000225883957 426613859 /nfs/dbraw/zinc/61/38/59/426613859.db2.gz HBKANIJYSMVKLY-UHFFFAOYSA-N 1 2 323.356 2.525 40 30 DFEBLO [NH2+]=C(NOC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2)c1ccc([N+](=O)[O-])cc1 ZINC000006926204 526808969 /nfs/dbraw/zinc/80/89/69/526808969.db2.gz KDRVGJUEPSRKHC-CYZMBNFOSA-N 1 2 317.345 2.585 40 30 DFEBLO [NH2+]=C(NOC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1Cl ZINC000016448892 526811281 /nfs/dbraw/zinc/81/12/81/526811281.db2.gz ODKMGXPDGQECRS-UHFFFAOYSA-N 1 2 319.704 2.726 40 30 DFEBLO Cc1c(C=[NH+]Nc2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000005360477 181234558 /nfs/dbraw/zinc/23/45/58/181234558.db2.gz NSZYPYICOFKEOL-CPNJWEJPSA-N 1 2 306.369 2.930 40 30 DFEBLO C=CC[N@H+](Cc1cccc(Cl)c1)[C@]1(C)CCS(=O)(=O)C1 ZINC000575419924 543451952 /nfs/dbraw/zinc/45/19/52/543451952.db2.gz ATOWMZMDXQMPJL-OAHLLOKOSA-N 1 2 313.850 2.905 40 30 DFEBLO C=CC[N@@H+](Cc1cccc(Cl)c1)[C@]1(C)CCS(=O)(=O)C1 ZINC000575419924 543451956 /nfs/dbraw/zinc/45/19/56/543451956.db2.gz ATOWMZMDXQMPJL-OAHLLOKOSA-N 1 2 313.850 2.905 40 30 DFEBLO C=C1[NH+]=C(SCC#N)N[C@@H](c2cccs2)C1C(=O)OCC ZINC000008040392 425659346 /nfs/dbraw/zinc/65/93/46/425659346.db2.gz NIRRCWDHYJFJSF-LBPRGKRZSA-N 1 2 321.427 2.842 40 30 DFEBLO C=CCOCc1cncc2c1CC[N@@H+](Cc1c(C)noc1C)C2 ZINC000096059281 426394227 /nfs/dbraw/zinc/39/42/27/426394227.db2.gz SQQXHFVEIDWVCK-UHFFFAOYSA-N 1 2 313.401 2.947 40 30 DFEBLO C=CCOCc1cncc2c1CC[N@H+](Cc1c(C)noc1C)C2 ZINC000096059281 426394230 /nfs/dbraw/zinc/39/42/30/426394230.db2.gz SQQXHFVEIDWVCK-UHFFFAOYSA-N 1 2 313.401 2.947 40 30 DFEBLO NC(Cc1ccccc1Cl)=[NH+]OCCO[C@@H]1CCCCO1 ZINC000192838031 427620635 /nfs/dbraw/zinc/62/06/35/427620635.db2.gz PEYOELVIGKQREF-OAHLLOKOSA-N 1 2 312.797 2.715 40 30 DFEBLO COC(=O)[C@H](c1cccc(C#N)c1)[NH+]1C[C@H](C)S[C@@H](C)C1 ZINC000083213879 185219916 /nfs/dbraw/zinc/21/99/16/185219916.db2.gz DOEUMPVGHDAKIG-HUBLWGQQSA-N 1 2 304.415 2.598 40 30 DFEBLO Cc1cc(C#N)ccc1COC(=O)c1ccc(-n2cc[nH+]c2)nc1 ZINC000195576406 399187960 /nfs/dbraw/zinc/18/79/60/399187960.db2.gz UXGOZSPSATVADW-UHFFFAOYSA-N 1 2 318.336 2.804 40 30 DFEBLO N#Cc1ccc(N2CC[C@]3(C2)CCCN(c2cccc[nH+]2)C3)nc1 ZINC000096216789 426408518 /nfs/dbraw/zinc/40/85/18/426408518.db2.gz PAFULEGXLODQMP-LJQANCHMSA-N 1 2 319.412 2.845 40 30 DFEBLO CCCCCCCC[C@H](C[NH+]1CCOCC1)N1CCOCC1 ZINC000100923608 426483589 /nfs/dbraw/zinc/48/35/89/426483589.db2.gz OJGROJJUYUUEIP-GOSISDBHSA-N 1 2 312.498 2.770 40 30 DFEBLO CCOCCc1c[nH+]c2n1CCN(Cc1ccccc1C#N)[C@H]2C ZINC000585098178 430478953 /nfs/dbraw/zinc/47/89/53/430478953.db2.gz QWDIGOZFCVDYOG-HNNXBMFYSA-N 1 2 324.428 2.911 40 30 DFEBLO Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=[NH+]CCCn1cc[nH+]c1 ZINC000006187921 527522869 /nfs/dbraw/zinc/52/28/69/527522869.db2.gz DFWLPKGVWAHDJZ-XDHOZWIPSA-N 1 2 323.400 2.900 40 30 DFEBLO N#Cc1cnn(-c2cc[nH+]c3cc(C(F)(F)F)ccc32)c1N ZINC000002523095 283244782 /nfs/dbraw/zinc/24/47/82/283244782.db2.gz MHSFODCVKSPFJN-UHFFFAOYSA-N 1 2 303.247 2.893 40 30 DFEBLO N#Cc1ccc(N2CC[C@H](CNc3cccc[nH+]3)C2)c([N+](=O)[O-])c1 ZINC000195513654 201396186 /nfs/dbraw/zinc/39/61/86/201396186.db2.gz UHULTLISCGWGTA-CQSZACIVSA-N 1 2 323.356 2.800 40 30 DFEBLO N#CCN1CC[NH+](CCCc2ccccc2Br)CC1 ZINC000195559679 399186873 /nfs/dbraw/zinc/18/68/73/399186873.db2.gz SOHLUBOHDAGSDK-UHFFFAOYSA-N 1 2 322.250 2.523 40 30 DFEBLO CC(C)(C)C(=O)C=C[NH2+]Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000017422301 425786943 /nfs/dbraw/zinc/78/69/43/425786943.db2.gz QIRNBUGDLRNFFZ-AUWJEWJLSA-N 1 2 308.294 2.906 40 30 DFEBLO CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)[N@@H+]1CCC[C@H](C(F)(F)F)C1 ZINC000084475255 426237547 /nfs/dbraw/zinc/23/75/47/426237547.db2.gz NWTLPPHVKCEPOC-DYEKYZERSA-N 1 2 319.371 2.704 40 30 DFEBLO CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)[N@H+]1CCC[C@H](C(F)(F)F)C1 ZINC000084475255 426237549 /nfs/dbraw/zinc/23/75/49/426237549.db2.gz NWTLPPHVKCEPOC-DYEKYZERSA-N 1 2 319.371 2.704 40 30 DFEBLO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)NC2CC2)CC1 ZINC000012219400 425721177 /nfs/dbraw/zinc/72/11/77/425721177.db2.gz XVSYQDKOMPGCGD-UHFFFAOYSA-N 1 2 324.428 2.717 40 30 DFEBLO Cc1nc(N)c(C/N=C\c2ccc(Br)cc2)c[nH+]1 ZINC000017429525 425788391 /nfs/dbraw/zinc/78/83/91/425788391.db2.gz IHSFCEZLIKWORC-SOFYXZRVSA-N 1 2 305.179 2.749 40 30 DFEBLO COc1ccc(/[NH+]=C(/N(C)C)P(=O)(N(C)C)N(C)C)cc1 ZINC000013118355 425748376 /nfs/dbraw/zinc/74/83/76/425748376.db2.gz QJUPLVLBPMHBIF-PFONDFGASA-N 1 2 312.354 2.561 40 30 DFEBLO C=C(C)C[NH+]1CCN(C(=O)[C@H](CC)Oc2ccccc2F)CC1 ZINC000019499421 518604198 /nfs/dbraw/zinc/60/41/98/518604198.db2.gz IXCKAFPVURRGGG-INIZCTEOSA-N 1 2 320.408 2.703 40 30 DFEBLO O=[N+]([O-])c1ccc(O)c(/C=N/C[C@H]2CCC[N@@H+]3CCCC[C@H]23)c1 ZINC000005923848 398353668 /nfs/dbraw/zinc/35/36/68/398353668.db2.gz LEVXMDULTLHBDO-LIRJSKHBSA-N 1 2 317.389 2.984 40 30 DFEBLO O=[N+]([O-])c1ccc(O)c(/C=N/C[C@H]2CCC[N@H+]3CCCC[C@H]23)c1 ZINC000005923848 398353673 /nfs/dbraw/zinc/35/36/73/398353673.db2.gz LEVXMDULTLHBDO-LIRJSKHBSA-N 1 2 317.389 2.984 40 30 DFEBLO [NH2+]=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000031623773 182617681 /nfs/dbraw/zinc/61/76/81/182617681.db2.gz BXONURWDLHJQPY-UHFFFAOYSA-N 1 2 301.262 2.561 40 30 DFEBLO C=C(C)C[NH+]1CCN(C(=O)c2c(C)oc3ccc(O)cc32)CC1 ZINC000057811662 184055638 /nfs/dbraw/zinc/05/56/38/184055638.db2.gz FXPIEDKVUNXKBK-UHFFFAOYSA-N 1 2 314.385 2.781 40 30 DFEBLO C=CCOC[C@H]1Cn2ccnc2C[N@H+](Cc2ccsc2)C1 ZINC000096187829 426404699 /nfs/dbraw/zinc/40/46/99/426404699.db2.gz LBWZDPVAAGQWBH-OAHLLOKOSA-N 1 2 303.431 2.779 40 30 DFEBLO C=CCOC[C@H]1Cn2ccnc2C[N@@H+](Cc2ccsc2)C1 ZINC000096187829 426404701 /nfs/dbraw/zinc/40/47/01/426404701.db2.gz LBWZDPVAAGQWBH-OAHLLOKOSA-N 1 2 303.431 2.779 40 30 DFEBLO C=CCOC[C@@H]1CCC[C@@]12C[N@H+](Cc1nccs1)CCO2 ZINC000096051885 426392850 /nfs/dbraw/zinc/39/28/50/426392850.db2.gz PGTFNYWYSHUHOS-GOEBONIOSA-N 1 2 308.447 2.717 40 30 DFEBLO C=CCOC[C@@H]1CCC[C@@]12C[N@@H+](Cc1nccs1)CCO2 ZINC000096051885 426392852 /nfs/dbraw/zinc/39/28/52/426392852.db2.gz PGTFNYWYSHUHOS-GOEBONIOSA-N 1 2 308.447 2.717 40 30 DFEBLO COc1ccccc1Oc1c(N)cc(C#N)n1Cc1[nH+]ccn1C ZINC000225883349 426614227 /nfs/dbraw/zinc/61/42/27/426614227.db2.gz UALOGIARNPDDTQ-UHFFFAOYSA-N 1 2 323.356 2.525 40 30 DFEBLO C#CC[C@@H](OC(=O)c1ccc(-n2cc[nH+]c2)nc1)c1ccccn1 ZINC000195576382 399188004 /nfs/dbraw/zinc/18/80/04/399188004.db2.gz LSIYEQVJVBEHNV-MRXNPFEDSA-N 1 2 318.336 2.584 40 30 DFEBLO C=CCn1cc(C[N@H+]2[C@@H]3CC[C@H]2Cc2nc(C)ncc23)c(C)n1 ZINC000012186480 425722497 /nfs/dbraw/zinc/72/24/97/425722497.db2.gz JTESQBAYSZCQJP-MAUKXSAKSA-N 1 2 309.417 2.738 40 30 DFEBLO C=CCn1cc(C[N@@H+]2[C@@H]3CC[C@H]2Cc2nc(C)ncc23)c(C)n1 ZINC000012186480 425722499 /nfs/dbraw/zinc/72/24/99/425722499.db2.gz JTESQBAYSZCQJP-MAUKXSAKSA-N 1 2 309.417 2.738 40 30 DFEBLO COC(=O)[C@@H](c1cccc(C#N)c1)[NH+]1C[C@H](C)S[C@@H](C)C1 ZINC000195536447 426536712 /nfs/dbraw/zinc/53/67/12/426536712.db2.gz DOEUMPVGHDAKIG-SLEUVZQESA-N 1 2 304.415 2.598 40 30 DFEBLO N#Cc1nccnc1NCc1[nH+]ccn1CCCc1ccccc1 ZINC000081033258 399206127 /nfs/dbraw/zinc/20/61/27/399206127.db2.gz ZVYCXAMUDPBQOH-UHFFFAOYSA-N 1 2 318.384 2.790 40 30 DFEBLO N#Cc1ccc(N2CC[C@@H](CNc3cccc[nH+]3)C2)c([N+](=O)[O-])c1 ZINC000195513653 201396377 /nfs/dbraw/zinc/39/63/77/201396377.db2.gz UHULTLISCGWGTA-AWEZNQCLSA-N 1 2 323.356 2.800 40 30 DFEBLO Cc1nc(NC2=[NH+]CN(C3CCCCC3)CN2)nc2ccccc12 ZINC000019332577 182116229 /nfs/dbraw/zinc/11/62/29/182116229.db2.gz CALOWBDIGAEFOW-UHFFFAOYSA-N 1 2 324.432 2.668 40 30 DFEBLO Cc1cnc(C[N@@H+](C)[C@@H]2CCN(Cc3ccccc3C#N)C2)o1 ZINC000084258968 542508077 /nfs/dbraw/zinc/50/80/77/542508077.db2.gz LCNZEQVMAWGZLY-QGZVFWFLSA-N 1 2 310.401 2.561 40 30 DFEBLO Cc1cnc(C[N@H+](C)[C@@H]2CCN(Cc3ccccc3C#N)C2)o1 ZINC000084258968 542508081 /nfs/dbraw/zinc/50/80/81/542508081.db2.gz LCNZEQVMAWGZLY-QGZVFWFLSA-N 1 2 310.401 2.561 40 30 DFEBLO C=C(C)COc1ccccc1C[N@@H+](C)[C@]1(C)CCS(=O)(=O)C1 ZINC000013995745 425763568 /nfs/dbraw/zinc/76/35/68/425763568.db2.gz VRMSJOBEMLOHQI-QGZVFWFLSA-N 1 2 323.458 2.651 40 30 DFEBLO C=C(C)COc1ccccc1C[N@H+](C)[C@]1(C)CCS(=O)(=O)C1 ZINC000013995745 425763571 /nfs/dbraw/zinc/76/35/71/425763571.db2.gz VRMSJOBEMLOHQI-QGZVFWFLSA-N 1 2 323.458 2.651 40 30 DFEBLO N#Cc1ccc(N2CC[C@@]3(C2)CCCN(c2cccc[nH+]2)C3)nc1 ZINC000096216786 426407130 /nfs/dbraw/zinc/40/71/30/426407130.db2.gz PAFULEGXLODQMP-IBGZPJMESA-N 1 2 319.412 2.845 40 30 DFEBLO Cc1cnc(C[N@@H+](C)[C@H]2CCN(Cc3ccccc3C#N)C2)o1 ZINC000084258974 542508211 /nfs/dbraw/zinc/50/82/11/542508211.db2.gz LCNZEQVMAWGZLY-KRWDZBQOSA-N 1 2 310.401 2.561 40 30 DFEBLO Cc1cnc(C[N@H+](C)[C@H]2CCN(Cc3ccccc3C#N)C2)o1 ZINC000084258974 542508215 /nfs/dbraw/zinc/50/82/15/542508215.db2.gz LCNZEQVMAWGZLY-KRWDZBQOSA-N 1 2 310.401 2.561 40 30 DFEBLO C=CC[N@H+](Cc1cccc(Cl)c1)[C@@]1(C)CCS(=O)(=O)C1 ZINC000575419923 543452057 /nfs/dbraw/zinc/45/20/57/543452057.db2.gz ATOWMZMDXQMPJL-HNNXBMFYSA-N 1 2 313.850 2.905 40 30 DFEBLO C=CC[N@@H+](Cc1cccc(Cl)c1)[C@@]1(C)CCS(=O)(=O)C1 ZINC000575419923 543452059 /nfs/dbraw/zinc/45/20/59/543452059.db2.gz ATOWMZMDXQMPJL-HNNXBMFYSA-N 1 2 313.850 2.905 40 30 DFEBLO CCNC(=S)N/[NH+]=C/c1ccc(N2CCCCC2)cc1F ZINC000033625031 398546241 /nfs/dbraw/zinc/54/62/41/398546241.db2.gz JHRAZZBTUGAQCE-WOJGMQOQSA-N 1 2 308.426 2.634 40 30 DFEBLO CC(=[NH+]Nc1cc(-n2nc(C)cc2C)ncn1)c1ccc(N)cc1 ZINC000004713137 181141290 /nfs/dbraw/zinc/14/12/90/181141290.db2.gz VXEZVCFEBJCXHT-FYJGNVAPSA-N 1 2 321.388 2.697 40 30 DFEBLO Clc1ccccc1C[NH+]1CCN(/N=C/c2ccncc2)CC1 ZINC000019349167 182117895 /nfs/dbraw/zinc/11/78/95/182117895.db2.gz KXTYPELBHWVWFC-DEDYPNTBSA-N 1 2 314.820 2.887 40 30 DFEBLO CNc1nc(Nc2cccc(F)c2C#N)cc(-c2ccccc2)[nH+]1 ZINC000329012092 427024907 /nfs/dbraw/zinc/02/49/07/427024907.db2.gz MIZXVMNCVHSRLC-UHFFFAOYSA-N 1 2 319.343 2.783 40 30 DFEBLO C[C@@H]1C[N@H+]([C@@H]2CCN(c3sccc3C#N)C2=O)C[C@H](C)S1 ZINC000083213894 185219728 /nfs/dbraw/zinc/21/97/28/185219728.db2.gz IMAJYGBGZGLDBA-NTZNESFSSA-N 1 2 321.471 2.551 40 30 DFEBLO C[C@@H]1C[N@@H+]([C@@H]2CCN(c3sccc3C#N)C2=O)C[C@H](C)S1 ZINC000083213894 185219729 /nfs/dbraw/zinc/21/97/29/185219729.db2.gz IMAJYGBGZGLDBA-NTZNESFSSA-N 1 2 321.471 2.551 40 30 DFEBLO C=C1[NH+]=C(SCC#N)N[C@H](c2cccs2)C1C(=O)OCC ZINC000008040390 181522074 /nfs/dbraw/zinc/52/20/74/181522074.db2.gz NIRRCWDHYJFJSF-GFCCVEGCSA-N 1 2 321.427 2.842 40 30 DFEBLO CN1C(=S)C(C)(C)[C@@H]([NH+]2CCOCC2)/C1=N/C1CCCCC1 ZINC000255187295 427247492 /nfs/dbraw/zinc/24/74/92/427247492.db2.gz COMAZQBVHNASFL-JZYMCLRRSA-N 1 2 323.506 2.717 40 30 DFEBLO C[C@@H](O[NH+]=C(N)Cc1ccccc1)C(=O)N(C)c1ccccc1 ZINC000079862201 399092094 /nfs/dbraw/zinc/09/20/94/399092094.db2.gz ATLHQTHSDHXPFN-CQSZACIVSA-N 1 2 311.385 2.569 40 30 DFEBLO C#CC[C@H](OC(=O)c1ccc(-n2cc[nH+]c2)nc1)c1ccccn1 ZINC000195576385 399187985 /nfs/dbraw/zinc/18/79/85/399187985.db2.gz LSIYEQVJVBEHNV-INIZCTEOSA-N 1 2 318.336 2.584 40 30 DFEBLO Cc1noc(C)c1C[NH+]1CCN([C@@H](C#N)c2ccccc2)CC1 ZINC000080908224 426216907 /nfs/dbraw/zinc/21/69/07/426216907.db2.gz ZNDDJUXKIDHDIC-SFHVURJKSA-N 1 2 310.401 2.674 40 30 DFEBLO C=CCOC[C@@H]1Cn2ccnc2C[N@H+](Cc2ccsc2)C1 ZINC000096187828 426405094 /nfs/dbraw/zinc/40/50/94/426405094.db2.gz LBWZDPVAAGQWBH-HNNXBMFYSA-N 1 2 303.431 2.779 40 30 DFEBLO C=CCOC[C@@H]1Cn2ccnc2C[N@@H+](Cc2ccsc2)C1 ZINC000096187828 426405095 /nfs/dbraw/zinc/40/50/95/426405095.db2.gz LBWZDPVAAGQWBH-HNNXBMFYSA-N 1 2 303.431 2.779 40 30 DFEBLO C=CCOC[C@@H]1c2c(ncn2C)CC[N@H+]1Cc1ccsc1 ZINC000096187705 426405275 /nfs/dbraw/zinc/40/52/75/426405275.db2.gz CMIDDGLURFLXDV-OAHLLOKOSA-N 1 2 303.431 2.784 40 30 DFEBLO C=CCOC[C@@H]1c2c(ncn2C)CC[N@@H+]1Cc1ccsc1 ZINC000096187705 426405279 /nfs/dbraw/zinc/40/52/79/426405279.db2.gz CMIDDGLURFLXDV-OAHLLOKOSA-N 1 2 303.431 2.784 40 30 DFEBLO Cn1cc[nH+]c1Cn1c(C#N)cc(N)c1Oc1ccc(F)cc1 ZINC000225882857 426614183 /nfs/dbraw/zinc/61/41/83/426614183.db2.gz GWZXQCQLPSCLQD-UHFFFAOYSA-N 1 2 311.320 2.655 40 30 DFEBLO Cc1c[nH+]ccc1NS(=O)(=O)c1ccc(Cl)c(C#N)c1 ZINC000079029286 185147509 /nfs/dbraw/zinc/14/75/09/185147509.db2.gz YTCYFZNRQGTKBY-UHFFFAOYSA-N 1 2 307.762 2.716 40 30 DFEBLO O=[N+]([O-])c1ccc(O)c(/C=N/C[C@@H]2CCC[N@@H+]3CCCC[C@H]23)c1 ZINC000003588445 398348666 /nfs/dbraw/zinc/34/86/66/398348666.db2.gz LEVXMDULTLHBDO-KLFQZFQVSA-N 1 2 317.389 2.984 40 30 DFEBLO O=[N+]([O-])c1ccc(O)c(/C=N/C[C@@H]2CCC[N@H+]3CCCC[C@H]23)c1 ZINC000003588445 398348673 /nfs/dbraw/zinc/34/86/73/398348673.db2.gz LEVXMDULTLHBDO-KLFQZFQVSA-N 1 2 317.389 2.984 40 30 DFEBLO C#C[C@@H](Cc1ccccc1)OC(=O)c1cccc(-n2cc[nH+]c2)n1 ZINC000195574035 399188136 /nfs/dbraw/zinc/18/81/36/399188136.db2.gz XFYBKGXANMINDW-INIZCTEOSA-N 1 2 317.348 2.669 40 30 DFEBLO CCOC(=O)C=C(CC)[NH2+]Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000016577095 182049530 /nfs/dbraw/zinc/04/95/30/182049530.db2.gz TZSYZGZROAIVOP-NTEUORMPSA-N 1 2 324.293 2.634 40 30 DFEBLO Cc1[nH+]c(N)nc(Nc2ccc(C#N)cc2)c1Br ZINC000001675990 425584907 /nfs/dbraw/zinc/58/49/07/425584907.db2.gz JBSQQFCPEQORMW-UHFFFAOYSA-N 1 2 304.151 2.745 40 30 DFEBLO [NH2+]=C(Nc1ccc(Cl)c(F)c1)Nc1ccc([N+](=O)[O-])cn1 ZINC000225236695 426597312 /nfs/dbraw/zinc/59/73/12/426597312.db2.gz GLRVIYDWKNDBKE-UHFFFAOYSA-N 1 2 309.688 2.841 40 30 DFEBLO C=CCOCc1ncn2c1C[N@H+](Cc1ccc(C)o1)CCC2 ZINC000096058994 426394157 /nfs/dbraw/zinc/39/41/57/426394157.db2.gz JAXIBVPOGDNWHL-UHFFFAOYSA-N 1 2 301.390 2.893 40 30 DFEBLO C=CCOCc1ncn2c1C[N@@H+](Cc1ccc(C)o1)CCC2 ZINC000096058994 426394160 /nfs/dbraw/zinc/39/41/60/426394160.db2.gz JAXIBVPOGDNWHL-UHFFFAOYSA-N 1 2 301.390 2.893 40 30 DFEBLO C=C(C)C[NH+]1CCN(C(=O)[C@@H](CC)Oc2ccccc2F)CC1 ZINC000019499420 518604736 /nfs/dbraw/zinc/60/47/36/518604736.db2.gz IXCKAFPVURRGGG-MRXNPFEDSA-N 1 2 320.408 2.703 40 30 DFEBLO Cc1ccc(/C(C[NH+]2CCN(c3ccccc3)CC2)=N/O)cc1 ZINC000017377671 425787505 /nfs/dbraw/zinc/78/75/05/425787505.db2.gz GULZEOQHMYHUHT-FMQUCBEESA-N 1 2 309.413 2.996 40 30 DFEBLO CCCCCCCCCCNC(=S)NN1CC[NH+](C)CC1 ZINC000100980507 426483375 /nfs/dbraw/zinc/48/33/75/426483375.db2.gz USUIXIQXUCNNAN-UHFFFAOYSA-N 1 2 314.543 2.754 40 30 DFEBLO C=CCOc1ccc(NC(=S)NCCCn2cc[nH+]c2)cc1 ZINC000225521905 426605914 /nfs/dbraw/zinc/60/59/14/426605914.db2.gz KFHQLMPFOMVMBA-UHFFFAOYSA-N 1 2 316.430 2.825 40 30 DFEBLO Cc1nc(N)c(C/N=C/c2ccc(Br)cc2)c[nH+]1 ZINC000100183524 193796193 /nfs/dbraw/zinc/79/61/93/193796193.db2.gz IHSFCEZLIKWORC-OMCISZLKSA-N 1 2 305.179 2.749 40 30 DFEBLO C=CCNC(=O)C1CCN(c2[nH+]c3ccccc3n2CC=C)CC1 ZINC000012219384 425720989 /nfs/dbraw/zinc/72/09/89/425720989.db2.gz XXHUHZCLIQEUEB-UHFFFAOYSA-N 1 2 324.428 2.741 40 30 DFEBLO [NH2+]=C(Nc1ccc([N+](=O)[O-])cn1)Nc1cccc2c(O)cccc12 ZINC000225237020 426597527 /nfs/dbraw/zinc/59/75/27/426597527.db2.gz KFUGZBGOELOFMV-UHFFFAOYSA-N 1 2 323.312 2.907 40 30 DFEBLO CC(C(=O)c1ccc(F)cc1)[N+](=O)CC(=NO)c1ccccc1 ZINC000013816059 518474343 /nfs/dbraw/zinc/47/43/43/518474343.db2.gz WTXDLQPAZMRHLT-PMRJYCJYSA-N 1 2 314.316 2.858 40 30 DFEBLO CCNC(=S)N/[NH+]=C/c1ccc(N2CCCCC2)c(F)c1 ZINC000006026499 398353758 /nfs/dbraw/zinc/35/37/58/398353758.db2.gz QZISWQAOADVDIO-WOJGMQOQSA-N 1 2 308.426 2.634 40 30 DFEBLO CNc1nc(Nc2ccccc2C#N)cc(-c2ccccc2)[nH+]1 ZINC000328956561 529833425 /nfs/dbraw/zinc/83/34/25/529833425.db2.gz AHHRCOILJZLOKD-UHFFFAOYSA-N 1 2 301.353 2.644 40 30 DFEBLO CC(C)(C)C(=O)C=C[NH2+]Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004990619 181185887 /nfs/dbraw/zinc/18/58/87/181185887.db2.gz QIRNBUGDLRNFFZ-VGOFMYFVSA-N 1 2 308.294 2.906 40 30 DFEBLO O=CN1CC[NH+]([C@H]2CCCCCCCCCC/C2=N/O)CC1 ZINC000005621505 181264800 /nfs/dbraw/zinc/26/48/00/181264800.db2.gz NFOHEQBJOGPBFR-HMNTXPNISA-N 1 2 309.454 2.874 40 30 DFEBLO C[N@H+](CC(=O)[C@H](C#N)c1nc2ccccc2[nH]1)Cc1ccccc1 ZINC000016757468 425785378 /nfs/dbraw/zinc/78/53/78/425785378.db2.gz ZCEOQXMMQAWZOS-HNNXBMFYSA-N 1 2 318.380 2.871 40 30 DFEBLO C[N@@H+](CC(=O)[C@H](C#N)c1nc2ccccc2[nH]1)Cc1ccccc1 ZINC000016757468 425785381 /nfs/dbraw/zinc/78/53/81/425785381.db2.gz ZCEOQXMMQAWZOS-HNNXBMFYSA-N 1 2 318.380 2.871 40 30 DFEBLO C=CCOC[C@H]1c2c(ncn2C)CC[N@H+]1Cc1ccsc1 ZINC000096187704 426405069 /nfs/dbraw/zinc/40/50/69/426405069.db2.gz CMIDDGLURFLXDV-HNNXBMFYSA-N 1 2 303.431 2.784 40 30 DFEBLO C=CCOC[C@H]1c2c(ncn2C)CC[N@@H+]1Cc1ccsc1 ZINC000096187704 426405071 /nfs/dbraw/zinc/40/50/71/426405071.db2.gz CMIDDGLURFLXDV-HNNXBMFYSA-N 1 2 303.431 2.784 40 30 DFEBLO Cc1ccc(Oc2c(N)cc(C#N)n2Cc2[nH+]ccn2C)cc1 ZINC000225880562 426613627 /nfs/dbraw/zinc/61/36/27/426613627.db2.gz DQYBFAUAHURCMN-UHFFFAOYSA-N 1 2 307.357 2.825 40 30 DFEBLO CCCCCCCC[C@@H](C[NH+]1CCOCC1)N1CCOCC1 ZINC000100923606 426483417 /nfs/dbraw/zinc/48/34/17/426483417.db2.gz OJGROJJUYUUEIP-SFHVURJKSA-N 1 2 312.498 2.770 40 30 DFEBLO C=CCNC(=O)C1CCN(c2[nH+]c3ccccc3n2CC)CC1 ZINC000072347650 191127152 /nfs/dbraw/zinc/12/71/52/191127152.db2.gz KKLKBBSPUXAEKY-UHFFFAOYSA-N 1 2 312.417 2.575 40 30 DFEBLO CC(=O)NC(C)(C)C(N)=[NH+]OCc1c(Cl)cccc1Cl ZINC000078670538 426180904 /nfs/dbraw/zinc/18/09/04/426180904.db2.gz XMCYZOHUKSGOIC-UHFFFAOYSA-N 1 2 318.204 2.697 40 30 DFEBLO NC(=S)N/[NH+]=C(\c1ccccc1)c1cc(Cl)ccc1N ZINC000005772288 181282332 /nfs/dbraw/zinc/28/23/32/181282332.db2.gz AQKPBQCYVYASJK-QGOAFFKASA-N 1 2 304.806 2.508 40 30 DFEBLO C[C@H](O[NH+]=C(N)Cc1ccccc1)C(=O)N(C)c1ccccc1 ZINC000079862198 399091647 /nfs/dbraw/zinc/09/16/47/399091647.db2.gz ATLHQTHSDHXPFN-AWEZNQCLSA-N 1 2 311.385 2.569 40 30 DFEBLO Cn1c2c([nH+]c1C1CC1)CN(CCOc1ccc(C#N)cc1)CC2 ZINC000084310859 542507722 /nfs/dbraw/zinc/50/77/22/542507722.db2.gz WOYLKHIXFCKYJD-UHFFFAOYSA-N 1 2 322.412 2.606 40 30 DFEBLO Cn1c2c(nc1C1CC1)C[N@H+](CCOc1ccc(C#N)cc1)CC2 ZINC000084310859 542507726 /nfs/dbraw/zinc/50/77/26/542507726.db2.gz WOYLKHIXFCKYJD-UHFFFAOYSA-N 1 2 322.412 2.606 40 30 DFEBLO Cn1c2c(nc1C1CC1)C[N@@H+](CCOc1ccc(C#N)cc1)CC2 ZINC000084310859 542507730 /nfs/dbraw/zinc/50/77/30/542507730.db2.gz WOYLKHIXFCKYJD-UHFFFAOYSA-N 1 2 322.412 2.606 40 30 DFEBLO C[N@H+](CC(=O)[C@@H](C#N)c1nc2ccccc2[nH]1)Cc1ccccc1 ZINC000016757465 425786248 /nfs/dbraw/zinc/78/62/48/425786248.db2.gz ZCEOQXMMQAWZOS-OAHLLOKOSA-N 1 2 318.380 2.871 40 30 DFEBLO C[N@@H+](CC(=O)[C@@H](C#N)c1nc2ccccc2[nH]1)Cc1ccccc1 ZINC000016757465 425786252 /nfs/dbraw/zinc/78/62/52/425786252.db2.gz ZCEOQXMMQAWZOS-OAHLLOKOSA-N 1 2 318.380 2.871 40 30 DFEBLO N#Cc1cccc(Cl)c1N1CC[NH+](Cc2ccccn2)CC1 ZINC000084610044 426242108 /nfs/dbraw/zinc/24/21/08/426242108.db2.gz RYFAULUFKYMWJX-UHFFFAOYSA-N 1 2 312.804 2.929 40 30 DFEBLO C=CCN1CCN(C(=O)Cc2ccsc2)Cc2ccc[nH+]c21 ZINC000096198889 426406222 /nfs/dbraw/zinc/40/62/22/426406222.db2.gz IXVYFXMPRMFEPF-UHFFFAOYSA-N 1 2 313.426 2.720 40 30 DFEBLO Cn1cc[nH+]c1Cn1c(C#N)cc(N)c1Sc1ccccc1 ZINC000225887818 426616730 /nfs/dbraw/zinc/61/67/30/426616730.db2.gz WHKQDJOMTWOBRX-UHFFFAOYSA-N 1 2 309.398 2.875 40 30 DFEBLO O/N=C1\Cc2ccccc2[C@H]1[NH+]1CCN(c2ccccc2)CC1 ZINC000006402906 279717380 /nfs/dbraw/zinc/71/73/80/279717380.db2.gz ZPTRUTUJVLOFSU-LFVOPCPISA-N 1 2 307.397 2.936 40 30 DFEBLO Cc1noc(C)c1C[NH+]1CCN([C@H](C#N)c2ccccc2)CC1 ZINC000080908230 426217072 /nfs/dbraw/zinc/21/70/72/426217072.db2.gz ZNDDJUXKIDHDIC-GOSISDBHSA-N 1 2 310.401 2.674 40 30 DFEBLO CCOCCc1c[nH+]c2n1CCN(Cc1ccccc1C#N)[C@@H]2C ZINC000585098179 430478373 /nfs/dbraw/zinc/47/83/73/430478373.db2.gz QWDIGOZFCVDYOG-OAHLLOKOSA-N 1 2 324.428 2.911 40 30 DFEBLO CCOC(=O)C(=NNc1ccc(Br)cc1)C(C)=[NH2+] ZINC000005398430 181239684 /nfs/dbraw/zinc/23/96/84/181239684.db2.gz VNHOCGMMTBSGRO-QCABXLJZSA-N 1 2 312.167 2.820 40 30 DFEBLO Clc1ccccc1C[NH+]1CCN(/N=C\c2ccncc2)CC1 ZINC000019349165 182117521 /nfs/dbraw/zinc/11/75/21/182117521.db2.gz KXTYPELBHWVWFC-MOSHPQCFSA-N 1 2 314.820 2.887 40 30 DFEBLO N#Cc1ccc(CN2CC[NH+](Cc3cccc(O)c3)CC2)cc1 ZINC000081010918 192213487 /nfs/dbraw/zinc/21/34/87/192213487.db2.gz AOVMOJGIAFNHKT-UHFFFAOYSA-N 1 2 307.397 2.582 40 30 DFEBLO CC(C)Nc1nc(Nc2cccc(F)c2C#N)cc(C2CC2)[nH+]1 ZINC000329043803 427031230 /nfs/dbraw/zinc/03/12/30/427031230.db2.gz SUZZUFUUJIUIHI-UHFFFAOYSA-N 1 2 311.364 2.772 40 30 DFEBLO COc1ccc(/[NH+]=C(\N(C)C)P(=O)(N(C)C)N(C)C)cc1 ZINC000101965932 426487299 /nfs/dbraw/zinc/48/72/99/426487299.db2.gz QJUPLVLBPMHBIF-CCEZHUSRSA-N 1 2 312.354 2.561 40 30 DFEBLO C=CCOc1cccc(NC(=S)NCCCn2cc[nH+]c2)c1 ZINC000225521954 426606134 /nfs/dbraw/zinc/60/61/34/426606134.db2.gz PBNRXQBKJSJOFF-UHFFFAOYSA-N 1 2 316.430 2.825 40 30 DFEBLO COc1ccc(Oc2c(N)cc(C#N)n2Cc2[nH+]ccn2C)cc1 ZINC000225884539 426613590 /nfs/dbraw/zinc/61/35/90/426613590.db2.gz LYPWWXTUSIOABN-UHFFFAOYSA-N 1 2 323.356 2.525 40 30 DFEBLO CN1C(=S)C(C)(C)[C@H]([NH+]2CCOCC2)/C1=N/C1CCCCC1 ZINC000255187296 427247736 /nfs/dbraw/zinc/24/77/36/427247736.db2.gz COMAZQBVHNASFL-QFVIEVDGSA-N 1 2 323.506 2.717 40 30 DFEBLO