smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCN1C(=O)C(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCC[N@H+](C)CC3)c2)C1=O ZINC000476313698 1067959983 /nfs/dbraw/zinc/95/99/83/1067959983.db2.gz DZVPBYCXNWPNJE-UHFFFAOYSA-N 1 1 463.516 -0.072 20 30 JBEDMO C=CCN1C(=O)C(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCC[N@@H+](C)CC3)c2)C1=O ZINC000476313698 1067959981 /nfs/dbraw/zinc/95/99/81/1067959981.db2.gz DZVPBYCXNWPNJE-UHFFFAOYSA-N 1 1 463.516 -0.072 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3cscn3)c(=O)n2CCN2CCOCC2)CC1 ZINC000497579178 1068167314 /nfs/dbraw/zinc/16/73/14/1068167314.db2.gz SQSLZLWKDMFRQW-UHFFFAOYSA-N 1 1 488.639 -0.634 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccccn3)c(=O)n2CCCC(=O)OC)CC1 ZINC000501764317 1067757000 /nfs/dbraw/zinc/75/70/00/1067757000.db2.gz VJTAWMBBMXNEPC-UHFFFAOYSA-N 1 1 469.567 -0.075 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccnn3C)c(=O)n2C[C@@H]2CCCO2)CC1 ZINC000501995273 1067758234 /nfs/dbraw/zinc/75/82/34/1067758234.db2.gz TUPZXFNBYMSFTK-KRWDZBQOSA-N 1 1 456.572 -0.511 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccnn3C)c(=O)n2C[C@H]2CCCO2)CC1 ZINC000501995274 1067757718 /nfs/dbraw/zinc/75/77/18/1067757718.db2.gz TUPZXFNBYMSFTK-QGZVFWFLSA-N 1 1 456.572 -0.511 20 30 JBEDMO CCOCCCn1c(=O)c(=Cc2ccnn2C)sc1=C(C#N)C(=O)N1CC[NH+](CC)CC1 ZINC000502016189 1067758185 /nfs/dbraw/zinc/75/81/85/1067758185.db2.gz JTIVKGLJGQCWAY-UHFFFAOYSA-N 1 1 458.588 -0.263 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccnn3C)c(=O)n2CCCC(=O)OC)CC1 ZINC000502052961 1067758957 /nfs/dbraw/zinc/75/89/57/1067758957.db2.gz PWJUHNQQNYSULN-UHFFFAOYSA-N 1 1 472.571 -0.736 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccco3)c(=O)n2CCN2CCOCC2)CC1 ZINC000514331366 1067781053 /nfs/dbraw/zinc/78/10/53/1067781053.db2.gz YJUCYEIABXYEPT-UHFFFAOYSA-N 1 1 471.583 -0.498 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3cccs3)c(=O)n2CCN2CCOCC2)CC1 ZINC000514367290 1067790657 /nfs/dbraw/zinc/79/06/57/1067790657.db2.gz WHVRAQWHYDQJOS-UHFFFAOYSA-N 1 1 487.651 -0.029 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccccn3)c(=O)n2CCN2CCOCC2)CC1 ZINC000514474952 1067804153 /nfs/dbraw/zinc/80/41/53/1067804153.db2.gz AZXSAXVPXAGRQS-UHFFFAOYSA-N 1 1 482.610 -0.696 20 30 JBEDMO C[NH+]1CCN(C(=O)Cc2ccc(NC(=O)C(=O)NCCCc3[nH]nc(N)c3C#N)cc2)CC1 ZINC000515913375 1068432379 /nfs/dbraw/zinc/43/23/79/1068432379.db2.gz BSOHBIDNQYCEJL-UHFFFAOYSA-N 1 1 452.519 -0.132 20 30 JBEDMO C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NCCC(=O)N2CC[NH+](C)CC2)cc1 ZINC000517128720 1067854092 /nfs/dbraw/zinc/85/40/92/1067854092.db2.gz FPLXRGOBRDKSHW-UHFFFAOYSA-N 1 1 451.549 -0.288 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(F)c(C)c3)c(=O)n2CC(N)=O)CC1 ZINC000520626351 1067905657 /nfs/dbraw/zinc/90/56/57/1067905657.db2.gz IVSHWAIICPGUFN-UHFFFAOYSA-N 1 1 457.531 -0.490 20 30 JBEDMO CCc1ccc(C=c2sc(=C(C#N)C(=O)N3CC[NH+](CC)CC3)n(CC(N)=O)c2=O)s1 ZINC000521287051 1067918766 /nfs/dbraw/zinc/91/87/66/1067918766.db2.gz KUSPJAPGRRWFPQ-UHFFFAOYSA-N 1 1 459.597 -0.314 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccnn3C)c(=O)n2CCc2ccccn2)CC1 ZINC000523180625 1067934807 /nfs/dbraw/zinc/93/48/07/1067934807.db2.gz ADMFQWMHQOHHJF-UHFFFAOYSA-N 1 1 477.594 -0.052 20 30 JBEDMO CCn1cc(-n2c(=O)c(=Cc3ccnn3C)sc2=C(C#N)C(=O)N2CC[NH+](CC)CC2)cn1 ZINC000523580929 1067937116 /nfs/dbraw/zinc/93/71/16/1067937116.db2.gz LZZGPPCRVUKIGO-UHFFFAOYSA-N 1 1 466.571 -0.484 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(OC)cc3)c(=O)n2CC(N)=O)CC1 ZINC000524281060 1067940857 /nfs/dbraw/zinc/94/08/57/1067940857.db2.gz DOGROGMWVZUGMG-UHFFFAOYSA-N 1 1 455.540 -0.929 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(OC)c(F)c3)c(=O)n2CC(N)=O)CC1 ZINC000524281423 1067941966 /nfs/dbraw/zinc/94/19/66/1067941966.db2.gz WGDXWNNJEAAWEF-UHFFFAOYSA-N 1 1 473.530 -0.790 20 30 JBEDMO CCCOc1cccc(C=c2sc(=C(C#N)C(=O)N3CC[NH+](CC)CC3)n(CC(N)=O)c2=O)c1 ZINC000524281898 1067941852 /nfs/dbraw/zinc/94/18/52/1067941852.db2.gz FYZMSEUEXRCOHT-UHFFFAOYSA-N 1 1 483.594 -0.149 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(OC(F)F)cc3)c(=O)n2CC(N)=O)CC1 ZINC000524282045 1067941584 /nfs/dbraw/zinc/94/15/84/1067941584.db2.gz NNYAJBJWRMFVTK-UHFFFAOYSA-N 1 1 491.520 -0.336 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccccc3Cl)c(=O)n2CC(N)=O)CC1 ZINC000524282181 1067941636 /nfs/dbraw/zinc/94/16/36/1067941636.db2.gz USIIARHSTNFJBX-UHFFFAOYSA-N 1 1 459.959 -0.284 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(OC)cc3Cl)c(=O)n2CC(N)=O)CC1 ZINC000524282182 1067941640 /nfs/dbraw/zinc/94/16/40/1067941640.db2.gz USRKZXCQJBPTAB-UHFFFAOYSA-N 1 1 489.985 -0.276 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3cccs3)c(=O)n2CCNS(C)(=O)=O)CC1 ZINC000524282666 1067942249 /nfs/dbraw/zinc/94/22/49/1067942249.db2.gz DMDNNSPLCDISAA-UHFFFAOYSA-N 1 1 495.652 -0.812 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3cccc(OC)c3)c(=O)n2CC(N)=O)CC1 ZINC000524282759 1067942239 /nfs/dbraw/zinc/94/22/39/1067942239.db2.gz JPLXSKOTVZDBIJ-UHFFFAOYSA-N 1 1 455.540 -0.929 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccnn3C)c(=O)n2CCc2cccnc2)CC1 ZINC000556331464 1068215151 /nfs/dbraw/zinc/21/51/51/1068215151.db2.gz UZTNEOYFDMJLKP-UHFFFAOYSA-N 1 1 477.594 -0.052 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(Cl)cc3)c(=O)n2CC(N)=O)CC1 ZINC000583707209 1067683690 /nfs/dbraw/zinc/68/36/90/1067683690.db2.gz PHVFFOXTVBXKIH-UHFFFAOYSA-N 1 1 459.959 -0.284 20 30 JBEDMO C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccc(N(C)C(=O)CN3CC[NH+](C)CC3)cc2)C1=O ZINC000590549926 1068023556 /nfs/dbraw/zinc/02/35/56/1068023556.db2.gz NBLIUDGXLWIMFD-UHFFFAOYSA-N 1 1 456.503 -0.188 20 30 JBEDMO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@H+]2CCC[C@H](C(=O)N3CCOCC3)C2)CC1 ZINC000590841298 1068026507 /nfs/dbraw/zinc/02/65/07/1068026507.db2.gz ZKMVGQDPIJVXBP-FQEVSTJZSA-N 1 1 489.598 -0.038 20 30 JBEDMO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@H+]2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1 ZINC000590841299 1068027009 /nfs/dbraw/zinc/02/70/09/1068027009.db2.gz ZKMVGQDPIJVXBP-HXUWFJFHSA-N 1 1 489.598 -0.038 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(-n4cncn4)c(F)c3)c(=O)n2C)CC1 ZINC000592993986 1068036660 /nfs/dbraw/zinc/03/66/60/1068036660.db2.gz RSBSGNKAOSPJBG-UHFFFAOYSA-N 1 1 467.530 -0.166 20 30 JBEDMO COCC(=O)NC1CC[NH+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1 ZINC000603682045 1068050562 /nfs/dbraw/zinc/05/05/62/1068050562.db2.gz VYYQFKHOERUPMX-UHFFFAOYSA-N 1 1 463.560 -0.382 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccncc3)c(=O)n2CCN2CCOCC2)CC1 ZINC000603796976 1068053028 /nfs/dbraw/zinc/05/30/28/1068053028.db2.gz HSZXLVKHFKZNTI-UHFFFAOYSA-N 1 1 482.610 -0.696 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(C)o3)c(=O)n2CCN2CCOCC2)CC1 ZINC000603797438 1068052963 /nfs/dbraw/zinc/05/29/63/1068052963.db2.gz JJGMNRYMXLVOBN-UHFFFAOYSA-N 1 1 485.610 -0.189 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccccc3)c(=O)n2CCN2CCOCC2)CC1 ZINC000603797862 1068052998 /nfs/dbraw/zinc/05/29/98/1068052998.db2.gz RGVFCSZTSZINFQ-UHFFFAOYSA-N 1 1 481.622 -0.091 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccsc3)c(=O)n2CCN2CCOCC2)CC1 ZINC000603797873 1068052828 /nfs/dbraw/zinc/05/28/28/1068052828.db2.gz SFTJCVOPPAHXMQ-UHFFFAOYSA-N 1 1 487.651 -0.029 20 30 JBEDMO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[NH+]2CCC(N3CCNC3=O)CC2)CC1 ZINC000603858639 1068054940 /nfs/dbraw/zinc/05/49/40/1068054940.db2.gz NRAVHFWUMKCALL-UHFFFAOYSA-N 1 1 460.560 -0.119 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(S(C)(=O)=O)cc3)c(=O)n2C)CC1 ZINC000604118377 1068058411 /nfs/dbraw/zinc/05/84/11/1068058411.db2.gz IYDLPRFDVORXGU-UHFFFAOYSA-N 1 1 460.581 -0.483 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccccc3C)c(=O)n2CC(=O)N(C)C)CC1 ZINC000604269053 1068059520 /nfs/dbraw/zinc/05/95/20/1068059520.db2.gz AIJXRDCBICPAOH-UHFFFAOYSA-N 1 1 467.595 -0.026 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccsc3)c(=O)n2CC(=O)N(C)C)CC1 ZINC000604269803 1068059652 /nfs/dbraw/zinc/05/96/52/1068059652.db2.gz CTQPMJDCNFLQJO-UHFFFAOYSA-N 1 1 459.597 -0.273 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccccc3OC)c(=O)n2CC(=O)N(C)C)CC1 ZINC000604269833 1068059548 /nfs/dbraw/zinc/05/95/48/1068059548.db2.gz FJGHXGJBCYAWRA-UHFFFAOYSA-N 1 1 483.594 -0.326 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccccc3[N+](=O)[O-])c(=O)n2CC(=O)N(C)C)CC1 ZINC000604269854 1068059441 /nfs/dbraw/zinc/05/94/41/1068059441.db2.gz GHCCDHYPOWCFHS-UHFFFAOYSA-N 1 1 498.565 -0.427 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccccc3F)c(=O)n2CC(=O)N(C)C)CC1 ZINC000604269870 1068059683 /nfs/dbraw/zinc/05/96/83/1068059683.db2.gz GVPXZSQIUKYUJP-UHFFFAOYSA-N 1 1 471.558 -0.196 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccccn3)c(=O)n2CC(=O)N(C)C)CC1 ZINC000604269904 1068060039 /nfs/dbraw/zinc/06/00/39/1068060039.db2.gz IGOXMQPUYCVTFO-UHFFFAOYSA-N 1 1 454.556 -0.940 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(C)cc3)c(=O)n2CC(=O)N(C)C)CC1 ZINC000604269917 1068059986 /nfs/dbraw/zinc/05/99/86/1068059986.db2.gz IVNFKVIPPLWYHG-UHFFFAOYSA-N 1 1 467.595 -0.026 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccccc3)c(=O)n2CC(=O)N(C)C)CC1 ZINC000604269928 1068059944 /nfs/dbraw/zinc/05/99/44/1068059944.db2.gz JKMJZLWHWZJKRY-UHFFFAOYSA-N 1 1 453.568 -0.335 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3cccc(OC)c3)c(=O)n2CC(=O)N(C)C)CC1 ZINC000604269978 1068059398 /nfs/dbraw/zinc/05/93/98/1068059398.db2.gz LETPVSNABJYVNV-UHFFFAOYSA-N 1 1 483.594 -0.326 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3cccc([N+](=O)[O-])c3)c(=O)n2CC(=O)N(C)C)CC1 ZINC000604270004 1068060151 /nfs/dbraw/zinc/06/01/51/1068060151.db2.gz MGXWJHZEQKQYJD-UHFFFAOYSA-N 1 1 498.565 -0.427 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n2CC(=O)N(C)C)CC1 ZINC000604270018 1068059916 /nfs/dbraw/zinc/05/99/16/1068059916.db2.gz MQXLFDXSQVUUMT-UHFFFAOYSA-N 1 1 498.565 -0.427 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(F)cc3)c(=O)n2CC(=O)N(C)C)CC1 ZINC000604270076 1068060457 /nfs/dbraw/zinc/06/04/57/1068060457.db2.gz CZDFNHZMDKNSGH-UHFFFAOYSA-N 1 1 471.558 -0.196 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc4c(c3)CCO4)c(=O)n2CC(=O)N(C)C)CC1 ZINC000604270135 1068060666 /nfs/dbraw/zinc/06/06/66/1068060666.db2.gz HWDSSBNLFMSEMW-UHFFFAOYSA-N 1 1 495.605 -0.400 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(OC)cc3)c(=O)n2CC(=O)N(C)C)CC1 ZINC000604270219 1068060546 /nfs/dbraw/zinc/06/05/46/1068060546.db2.gz UDFGSMQBNJABFL-UHFFFAOYSA-N 1 1 483.594 -0.326 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3cccc(F)c3)c(=O)n2CC(=O)N(C)C)CC1 ZINC000604270225 1068060609 /nfs/dbraw/zinc/06/06/09/1068060609.db2.gz ULLZQHPNWCMDMY-UHFFFAOYSA-N 1 1 471.558 -0.196 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(F)c(F)c3)c(=O)n2CC(=O)N(C)C)CC1 ZINC000604270244 1068060336 /nfs/dbraw/zinc/06/03/36/1068060336.db2.gz VRHIJNVVXUVBOV-UHFFFAOYSA-N 1 1 489.548 -0.057 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3cccc(C)c3)c(=O)n2CC(=O)N(C)C)CC1 ZINC000604270320 1068061019 /nfs/dbraw/zinc/06/10/19/1068061019.db2.gz VVWBZKWXEFWHNR-UHFFFAOYSA-N 1 1 467.595 -0.026 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(F)cc3F)c(=O)n2CC(=O)N(C)C)CC1 ZINC000604270338 1068061376 /nfs/dbraw/zinc/06/13/76/1068061376.db2.gz WFHNFCRXTXFLMT-UHFFFAOYSA-N 1 1 489.548 -0.057 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(OC)c(C)c3)c(=O)n2CC(=O)N(C)C)CC1 ZINC000604270411 1068061294 /nfs/dbraw/zinc/06/12/94/1068061294.db2.gz OOBJCHTWWJONII-UHFFFAOYSA-N 1 1 497.621 -0.018 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3cccs3)c(=O)n2CC(=O)N(C)C)CC1 ZINC000604270424 1068061349 /nfs/dbraw/zinc/06/13/49/1068061349.db2.gz YTDLIYUAYWXLTK-UHFFFAOYSA-N 1 1 459.597 -0.273 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3cc4c(cc3[N+](=O)[O-])OCCO4)c(=O)n2C)CC1 ZINC000604434432 1068062277 /nfs/dbraw/zinc/06/22/77/1068062277.db2.gz FNKMZRDQPDGFFB-UHFFFAOYSA-N 1 1 485.522 -0.207 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccnn3C)c(=O)n2-c2ccc(C(N)=O)cc2)CC1 ZINC000608828922 1068065282 /nfs/dbraw/zinc/06/52/82/1068065282.db2.gz RLSUALTVEJMXRM-UHFFFAOYSA-N 1 1 491.577 -0.601 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccnn3C)c(=O)n2-c2ccc(OC)nc2)CC1 ZINC000608883809 1068065259 /nfs/dbraw/zinc/06/52/59/1068065259.db2.gz IMERMVHSUSAJNH-UHFFFAOYSA-N 1 1 479.566 -0.297 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3cccc(OC(C)C)c3)c(=O)n2CC(N)=O)CC1 ZINC000608910694 1068065747 /nfs/dbraw/zinc/06/57/47/1068065747.db2.gz DUYBRCODQCFDTH-UHFFFAOYSA-N 1 1 483.594 -0.151 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3cc(C)c(OC)c(C)c3)c(=O)n2CC(N)=O)CC1 ZINC000608910720 1068065561 /nfs/dbraw/zinc/06/55/61/1068065561.db2.gz GFQUVJXMYSSVIV-UHFFFAOYSA-N 1 1 483.594 -0.312 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3cccc(OC(F)F)c3)c(=O)n2CC(N)=O)CC1 ZINC000608910979 1068066937 /nfs/dbraw/zinc/06/69/37/1068066937.db2.gz AHZOGWBAEKPZLN-UHFFFAOYSA-N 1 1 491.520 -0.336 20 30 JBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(F)cc3C)c(=O)n2CC(N)=O)CC1 ZINC000608911003 1068066876 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ZINC001588140232 1069325324 /nfs/dbraw/zinc/32/53/24/1069325324.db2.gz UZYIGZFGIHTEAB-IBGZPJMESA-N 1 1 477.635 -0.290 20 30 JBEDMO C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCN1CC[N@H+](C)C(C)(C)C1 ZINC001588140236 1069325285 /nfs/dbraw/zinc/32/52/85/1069325285.db2.gz UZYIGZFGIHTEAB-LJQANCHMSA-N 1 1 477.635 -0.290 20 30 JBEDMO C#CCN1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCC[N@@H+]2CCC[C@H]2C(=O)N(C)C)CC1 ZINC001588806408 1069327089 /nfs/dbraw/zinc/32/70/89/1069327089.db2.gz POGXQXHQPRSUSJ-MOPGFXCFSA-N 1 1 456.595 -0.073 20 30 JBEDMO C#CCN1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCC[N@@H+]2CCC[C@H]2C(=O)N(C)C)CC1 ZINC001588806409 1069327265 /nfs/dbraw/zinc/32/72/65/1069327265.db2.gz POGXQXHQPRSUSJ-OALUTQOASA-N 1 1 456.595 -0.073 20 30 JBEDMO C#CCN1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCC[N@@H+]2CCC[C@@H]2C(=O)N(C)C)CC1 ZINC001588806410 1069327376 /nfs/dbraw/zinc/32/73/76/1069327376.db2.gz POGXQXHQPRSUSJ-RBUKOAKNSA-N 1 1 456.595 -0.073 20 30 JBEDMO C#CCN1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCC[N@@H+]2CCC[C@@H]2C(=O)N(C)C)CC1 ZINC001588806411 1069327011 /nfs/dbraw/zinc/32/70/11/1069327011.db2.gz POGXQXHQPRSUSJ-RTBURBONSA-N 1 1 456.595 -0.073 20 30 JBEDMO C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCC[NH+]2CCC(O)CC2)CC1 ZINC001588813366 1069327831 /nfs/dbraw/zinc/32/78/31/1069327831.db2.gz XGYJCABMFMVRIH-GOSISDBHSA-N 1 1 450.609 -0.218 20 30 JBEDMO C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCC[NH+]2CCC(O)CC2)CC1 ZINC001588813370 1069328146 /nfs/dbraw/zinc/32/81/46/1069328146.db2.gz XGYJCABMFMVRIH-SFHVURJKSA-N 1 1 450.609 -0.218 20 30 JBEDMO C#CCNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H](C)C[NH+]2CCOCC2)CC1 ZINC001588890474 1069329119 /nfs/dbraw/zinc/32/91/19/1069329119.db2.gz ADJBUMMEZBBSQT-MSOLQXFVSA-N 1 1 495.650 -0.178 20 30 JBEDMO C#CCNC(=O)C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@H](C)C[NH+]2CCOCC2)CC1 ZINC001588890475 1069329297 /nfs/dbraw/zinc/32/92/97/1069329297.db2.gz ADJBUMMEZBBSQT-QZTJIDSGSA-N 1 1 495.650 -0.178 20 30 JBEDMO C#CCNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H](C)C[NH+]2CCOCC2)CC1 ZINC001588890476 1069329485 /nfs/dbraw/zinc/32/94/85/1069329485.db2.gz ADJBUMMEZBBSQT-ROUUACIJSA-N 1 1 495.650 -0.178 20 30 JBEDMO C#CCNC(=O)C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@H](C)C[NH+]2CCOCC2)CC1 ZINC001588890477 1069329188 /nfs/dbraw/zinc/32/91/88/1069329188.db2.gz ADJBUMMEZBBSQT-ZWKOTPCHSA-N 1 1 495.650 -0.178 20 30 JBEDMO C#CCNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC[N@H+]2CCOCC2(C)C)CC1 ZINC001588892144 1069330025 /nfs/dbraw/zinc/33/00/25/1069330025.db2.gz XYUSINVKXAQIJC-KRWDZBQOSA-N 1 1 495.650 -0.035 20 30 JBEDMO C#CCNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC[N@@H+]2CCOCC2(C)C)CC1 ZINC001588892144 1069330012 /nfs/dbraw/zinc/33/00/12/1069330012.db2.gz XYUSINVKXAQIJC-KRWDZBQOSA-N 1 1 495.650 -0.035 20 30 JBEDMO C#CCNC(=O)C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC[N@H+]2CCOCC2(C)C)CC1 ZINC001588892145 1069329758 /nfs/dbraw/zinc/32/97/58/1069329758.db2.gz XYUSINVKXAQIJC-QGZVFWFLSA-N 1 1 495.650 -0.035 20 30 JBEDMO C#CCNC(=O)C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC[N@@H+]2CCOCC2(C)C)CC1 ZINC001588892145 1069329744 /nfs/dbraw/zinc/32/97/44/1069329744.db2.gz XYUSINVKXAQIJC-QGZVFWFLSA-N 1 1 495.650 -0.035 20 30 JBEDMO C#CCNC(=O)C1CCN(c2nnc(-c3cnccn3)n2CC[NH+]2CCN(C(C)=O)CC2)CC1 ZINC001588923783 1069329807 /nfs/dbraw/zinc/32/98/07/1069329807.db2.gz LYIQLCYSBVPVNB-UHFFFAOYSA-N 1 1 465.562 -0.135 20 30 JBEDMO C#CCNC(=O)C1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC[N@H+](C)C(C)C)CC1 ZINC001588930128 1069330260 /nfs/dbraw/zinc/33/02/60/1069330260.db2.gz NZTUXFZKPNLHHR-IBGZPJMESA-N 1 1 495.650 -0.083 20 30 JBEDMO C#CCNC(=O)C1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC[N@H+](C)C(C)C)CC1 ZINC001588930129 1069330355 /nfs/dbraw/zinc/33/03/55/1069330355.db2.gz NZTUXFZKPNLHHR-LJQANCHMSA-N 1 1 495.650 -0.083 20 30 JBEDMO C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[N@H+](C2CCOCC2)C[C@H]1C ZINC001595475114 1069333283 /nfs/dbraw/zinc/33/32/83/1069333283.db2.gz AANFGSLHKGXYCN-CVEARBPZSA-N 1 1 469.612 -0.120 20 30 JBEDMO C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[N@H+](C2CCOCC2)C[C@H]1C ZINC001595475115 1069333494 /nfs/dbraw/zinc/33/34/94/1069333494.db2.gz AANFGSLHKGXYCN-HZPDHXFCSA-N 1 1 469.612 -0.120 20 30 JBEDMO C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@H](C)[C@H]([NH+]2CCOCC2)C1 ZINC001595476834 1069333438 /nfs/dbraw/zinc/33/34/38/1069333438.db2.gz NUYPFKAPDRSFCD-HRCADAONSA-N 1 1 455.585 -0.653 20 30 JBEDMO C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@H]([NH+]2CCOCC2)[C@@H](C)C1 ZINC001595476835 1069333185 /nfs/dbraw/zinc/33/31/85/1069333185.db2.gz NUYPFKAPDRSFCD-JYJNAYRXSA-N 1 1 455.585 -0.653 20 30 JBEDMO C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@@H](C)[C@H]([NH+]2CCOCC2)C1 ZINC001595476836 1069333233 /nfs/dbraw/zinc/33/32/33/1069333233.db2.gz NUYPFKAPDRSFCD-OWCLPIDISA-N 1 1 455.585 -0.653 20 30 JBEDMO C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@@H](C)[C@@H]([NH+]2CCOCC2)C1 ZINC001595476837 1069333573 /nfs/dbraw/zinc/33/35/73/1069333573.db2.gz NUYPFKAPDRSFCD-PMPSAXMXSA-N 1 1 455.585 -0.653 20 30 JBEDMO C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCC[N@@H+](CC(=O)N2CCCC2)CC1 ZINC001595536948 1069334088 /nfs/dbraw/zinc/33/40/88/1069334088.db2.gz JKXDBOSTXNHZGE-KRWDZBQOSA-N 1 1 458.567 -0.334 20 30 JBEDMO C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCC[N@H+](CC(=O)N2CCCC2)CC1 ZINC001595536948 1069334077 /nfs/dbraw/zinc/33/40/77/1069334077.db2.gz JKXDBOSTXNHZGE-KRWDZBQOSA-N 1 1 458.567 -0.334 20 30 JBEDMO C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCC[N@@H+](CC(=O)N2CCCC2)CC1 ZINC001595536949 1069333821 /nfs/dbraw/zinc/33/38/21/1069333821.db2.gz JKXDBOSTXNHZGE-QGZVFWFLSA-N 1 1 458.567 -0.334 20 30 JBEDMO C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCC[N@H+](CC(=O)N2CCCC2)CC1 ZINC001595536949 1069333807 /nfs/dbraw/zinc/33/38/07/1069333807.db2.gz JKXDBOSTXNHZGE-QGZVFWFLSA-N 1 1 458.567 -0.334 20 30 JBEDMO C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCN(C(=O)[C@@H]2CCC[N@@H+]2C)CC1 ZINC001595569330 1069336495 /nfs/dbraw/zinc/33/64/95/1069336495.db2.gz FAXHYRHPTYEDBL-KRWDZBQOSA-N 1 1 458.567 -0.555 20 30 JBEDMO C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCN(C(=O)[C@H]2CCC[N@@H+]2C)CC1 ZINC001595569331 1069336680 /nfs/dbraw/zinc/33/66/80/1069336680.db2.gz FAXHYRHPTYEDBL-QGZVFWFLSA-N 1 1 458.567 -0.555 20 30 JBEDMO C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1C[C@H]([NH+]2CCN(C(C)=O)CC2)[C@@H](C)C1 ZINC001595569885 1069336537 /nfs/dbraw/zinc/33/65/37/1069336537.db2.gz PYKXZVKPBSZDAB-HKUYNNGSSA-N 1 1 472.594 -0.309 20 30 JBEDMO C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1C[C@@H](C)[C@H]([NH+]2CCN(C(C)=O)CC2)C1 ZINC001595569886 1069336603 /nfs/dbraw/zinc/33/66/03/1069336603.db2.gz PYKXZVKPBSZDAB-IEBWSBKVSA-N 1 1 472.594 -0.309 20 30 JBEDMO C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1C[C@@H](C)[C@@H]([NH+]2CCN(C(C)=O)CC2)C1 ZINC001595569887 1069336771 /nfs/dbraw/zinc/33/67/71/1069336771.db2.gz PYKXZVKPBSZDAB-MJGOQNOKSA-N 1 1 472.594 -0.309 20 30 JBEDMO C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1C[C@H](C)[C@H]([NH+]2CCN(C(C)=O)CC2)C1 ZINC001595569888 1069336463 /nfs/dbraw/zinc/33/64/63/1069336463.db2.gz PYKXZVKPBSZDAB-PKOBYXMFSA-N 1 1 472.594 -0.309 20 30 JBEDMO C[C@@H](C#N)CN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCC[NH+]1CCOCC1 ZINC001596830972 1069355375 /nfs/dbraw/zinc/35/53/75/1069355375.db2.gz HCBFWHKDJPPULH-DLBZAZTESA-N 1 1 455.585 -0.071 20 30 JBEDMO C[C@H](C#N)CN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCC[NH+]1CCOCC1 ZINC001596830973 1069355627 /nfs/dbraw/zinc/35/56/27/1069355627.db2.gz HCBFWHKDJPPULH-IAGOWNOFSA-N 1 1 455.585 -0.071 20 30 JBEDMO C[C@@H](C#N)CN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCC[NH+]1CCOCC1 ZINC001596830974 1069355654 /nfs/dbraw/zinc/35/56/54/1069355654.db2.gz HCBFWHKDJPPULH-IRXDYDNUSA-N 1 1 455.585 -0.071 20 30 JBEDMO C[C@H](C#N)CN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCC[NH+]1CCOCC1 ZINC001596830975 1069355326 /nfs/dbraw/zinc/35/53/26/1069355326.db2.gz HCBFWHKDJPPULH-SJORKVTESA-N 1 1 455.585 -0.071 20 30 JBEDMO C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C3CC3)[C@H](C#N)C2)n1C[C@H]1CCC[N@H+]1CCCO ZINC001611706865 1069415906 /nfs/dbraw/zinc/41/59/06/1069415906.db2.gz HBTGALJFCUFQID-QXAKKESOSA-N 1 1 480.639 -0.088 20 30 JBEDMO C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C3CC3)[C@@H](C#N)C2)n1C[C@H]1CCC[N@H+]1CCCO ZINC001611706866 1069415849 /nfs/dbraw/zinc/41/58/49/1069415849.db2.gz HBTGALJFCUFQID-UHOSZYNNSA-N 1 1 480.639 -0.088 20 30 JBEDMO C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C3CC3)[C@@H](C#N)C2)n1C[C@@H]1CCC[N@H+]1CCCO ZINC001611706867 1069415800 /nfs/dbraw/zinc/41/58/00/1069415800.db2.gz HBTGALJFCUFQID-WDSOQIARSA-N 1 1 480.639 -0.088 20 30 JBEDMO C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C3CC3)[C@H](C#N)C2)n1C[C@@H]1CCC[N@H+]1CCCO ZINC001611706868 1069415894 /nfs/dbraw/zinc/41/58/94/1069415894.db2.gz HBTGALJFCUFQID-YTQUADARSA-N 1 1 480.639 -0.088 20 30 JBEDMO C[C@@H]1CCC[N@H+]1CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](C#N)C1 ZINC001612816986 1069442584 /nfs/dbraw/zinc/44/25/84/1069442584.db2.gz GLNHMVAEAUSJHY-BRWVUGGUSA-N 1 1 453.569 -0.176 20 30 JBEDMO C[C@@H]1CCC[N@H+]1CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](C#N)C1 ZINC001612816993 1069442682 /nfs/dbraw/zinc/44/26/82/1069442682.db2.gz 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1070008001 /nfs/dbraw/zinc/00/80/01/1070008001.db2.gz QIVWRWURMHZVQL-SFHVURJKSA-N 1 1 481.623 -0.069 20 30 JBEDMO C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[N@H+](C2CCOCC2)C[C@@H]1C ZINC001690660153 1070008684 /nfs/dbraw/zinc/00/86/84/1070008684.db2.gz AANFGSLHKGXYCN-HOTGVXAUSA-N 1 1 469.612 -0.120 20 30 JBEDMO C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[N@H+](C2CCOCC2)C[C@@H]1C ZINC001690660154 1070008819 /nfs/dbraw/zinc/00/88/19/1070008819.db2.gz AANFGSLHKGXYCN-JKSUJKDBSA-N 1 1 469.612 -0.120 20 30 JBEDMO C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[NH+](Cc2c(C)nn(C)c2C)CC1 ZINC001690660581 1070009044 /nfs/dbraw/zinc/00/90/44/1070009044.db2.gz KSDULGCQGNMJIC-INIZCTEOSA-N 1 1 493.638 -0.137 20 30 JBEDMO C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[NH+](Cc2c(C)nn(C)c2C)CC1 ZINC001690660582 1070009204 /nfs/dbraw/zinc/00/92/04/1070009204.db2.gz KSDULGCQGNMJIC-MRXNPFEDSA-N 1 1 493.638 -0.137 20 30 JBEDMO C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@@H]([NH+]2CCN(CC)CC2)C1 ZINC001690661247 1070008975 /nfs/dbraw/zinc/00/89/75/1070008975.db2.gz YENRJANYXLUNCG-DLBZAZTESA-N 1 1 468.628 -0.593 20 30 JBEDMO C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@@H]([NH+]2CCN(CC)CC2)C1 ZINC001690661248 1070009116 /nfs/dbraw/zinc/00/91/16/1070009116.db2.gz YENRJANYXLUNCG-IAGOWNOFSA-N 1 1 468.628 -0.593 20 30 JBEDMO C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@H]([NH+]2CCN(CC)CC2)C1 ZINC001690661249 1070008608 /nfs/dbraw/zinc/00/86/08/1070008608.db2.gz YENRJANYXLUNCG-IRXDYDNUSA-N 1 1 468.628 -0.593 20 30 JBEDMO C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@H]([NH+]2CCN(CC)CC2)C1 ZINC001690661250 1070008731 /nfs/dbraw/zinc/00/87/31/1070008731.db2.gz YENRJANYXLUNCG-SJORKVTESA-N 1 1 468.628 -0.593 20 30 JBEDMO C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@H]([NH+]2CCN(C(C)=O)CC2)[C@@H](C)C1 ZINC001690661285 1070008910 /nfs/dbraw/zinc/00/89/10/1070008910.db2.gz YTSXKCSBAGRICG-BQFCYCMXSA-N 1 1 496.638 -0.821 20 30 JBEDMO C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@@H](C)[C@@H]([NH+]2CCN(C(C)=O)CC2)C1 ZINC001690661286 1070008770 /nfs/dbraw/zinc/00/87/70/1070008770.db2.gz YTSXKCSBAGRICG-RYRKJORJSA-N 1 1 496.638 -0.821 20 30 JBEDMO C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@@H](C)[C@H]([NH+]2CCN(C(C)=O)CC2)C1 ZINC001690661287 1070009075 /nfs/dbraw/zinc/00/90/75/1070009075.db2.gz YTSXKCSBAGRICG-SOLBZPMBSA-N 1 1 496.638 -0.821 20 30 JBEDMO C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@H](C)[C@H]([NH+]2CCN(C(C)=O)CC2)C1 ZINC001690661288 1070009920 /nfs/dbraw/zinc/00/99/20/1070009920.db2.gz YTSXKCSBAGRICG-XYJFISCASA-N 1 1 496.638 -0.821 20 30 JBEDMO C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCC[N@H+](CC(=O)N(CC)CC)CC1 ZINC001690669364 1070009888 /nfs/dbraw/zinc/00/98/88/1070009888.db2.gz BPSXFXHEABPOBI-KRWDZBQOSA-N 1 1 460.583 -0.088 20 30 JBEDMO C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCC[N@@H+](CC(=O)N(CC)CC)CC1 ZINC001690669364 1070009871 /nfs/dbraw/zinc/00/98/71/1070009871.db2.gz BPSXFXHEABPOBI-KRWDZBQOSA-N 1 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