smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(CCC#N)S(=O)(=O)N1CC[NH2+]CC1 ZINC000020247562 590092624 /nfs/dbraw/zinc/09/26/24/590092624.db2.gz VNRDWKWMUOWZOT-UHFFFAOYSA-N 1 0 232.309 -1.018 20 30 BAEDRO C=CCNC(=O)NC(=O)CN1CC[NH2+]CC1 ZINC000036946266 166375949 /nfs/dbraw/zinc/37/59/49/166375949.db2.gz QPHDDDCPAUTLRJ-UHFFFAOYSA-N 1 0 226.280 -1.097 20 30 BAEDRO C=CCNC(=O)CN1CCN(C(=O)C[NH3+])CC1 ZINC000037803044 166364675 /nfs/dbraw/zinc/36/46/75/166364675.db2.gz OAHWCKNHCSTZEX-UHFFFAOYSA-N 1 0 240.307 -1.609 20 30 BAEDRO C#CC[NH2+]CC(=O)N1CCN(C(C)=O)CC1 ZINC000082343961 636868359 /nfs/dbraw/zinc/86/83/59/636868359.db2.gz HKRFKJIMANISKZ-UHFFFAOYSA-N 1 0 223.276 -1.100 20 30 BAEDRO C=CCNC(=O)NC(=O)CN(C)C1C[NH2+]C1 ZINC000085258109 134270314 /nfs/dbraw/zinc/27/03/14/134270314.db2.gz URJQPGGIKWQKGX-UHFFFAOYSA-N 1 0 226.280 -1.098 20 30 BAEDRO C#CC[NH2+]CC(=O)N(C)CCS(C)(=O)=O ZINC000086855289 636887775 /nfs/dbraw/zinc/88/77/75/636887775.db2.gz ZAMALGLGCZDYKA-UHFFFAOYSA-N 1 0 232.305 -1.288 20 30 BAEDRO C#CCNC(=O)CN1C[C@H]2C[NH2+]C[C@H]2C1 ZINC000088287848 641179473 /nfs/dbraw/zinc/17/94/73/641179473.db2.gz WBZOXZSRBKVEHH-AOOOYVTPSA-N 1 0 207.277 -1.113 20 30 BAEDRO C#CCNC(=O)CN1C[C@H]2C[NH2+]C[C@@H]2C1 ZINC000088287851 641334117 /nfs/dbraw/zinc/33/41/17/641334117.db2.gz WBZOXZSRBKVEHH-NXEZZACHSA-N 1 0 207.277 -1.113 20 30 BAEDRO C#CCNC(=O)CN1C[C@@H]2C[NH2+]C[C@H]2C1 ZINC000088287854 636896568 /nfs/dbraw/zinc/89/65/68/636896568.db2.gz WBZOXZSRBKVEHH-UWVGGRQHSA-N 1 0 207.277 -1.113 20 30 BAEDRO CN(CCC#N)C(=O)CC[N@H+]1C[C@@H](O)[C@@H](O)C1 ZINC000092798994 398237546 /nfs/dbraw/zinc/23/75/46/398237546.db2.gz ZHYUWMFBZNIOKN-AOOOYVTPSA-N 1 0 241.291 -1.214 20 30 BAEDRO C[NH+](C)C[C@@H]1CN(CC(=O)NCC#N)CCO1 ZINC000108868018 134160405 /nfs/dbraw/zinc/16/04/05/134160405.db2.gz XAHODDXKEGGKQG-SNVBAGLBSA-N 1 0 240.307 -1.111 20 30 BAEDRO C[NH+](C)C[C@H]1CN(CC(=O)NCC#N)CCO1 ZINC000108868019 134160233 /nfs/dbraw/zinc/16/02/33/134160233.db2.gz XAHODDXKEGGKQG-JTQLQIEISA-N 1 0 240.307 -1.111 20 30 BAEDRO C#CCNC(=O)[C@H](C)ON=C(N)CCO ZINC000121373845 344922708 /nfs/dbraw/zinc/92/27/08/344922708.db2.gz ROLQQGHSRBYBNL-ZETCQYMHSA-N 1 0 213.237 -1.205 20 30 BAEDRO C#CCNC(=O)CNC(=O)[C@@H]([NH3+])C(C)C ZINC000131871907 325188904 /nfs/dbraw/zinc/18/89/04/325188904.db2.gz XMFCLRKEABBWPA-VIFPVBQESA-N 1 0 211.265 -1.165 20 30 BAEDRO CNC(=[NH2+])NC[C@H]1CCCN1S(C)(=O)=O ZINC000133352687 591788023 /nfs/dbraw/zinc/78/80/23/591788023.db2.gz NPOSODUXRYKJQU-SSDOTTSWSA-N 1 0 234.325 -1.056 20 30 BAEDRO C=CCN1CCN2C(=O)C(=O)NC[C@@H]2C1 ZINC000152878857 166356263 /nfs/dbraw/zinc/35/62/63/166356263.db2.gz LNLZIRJDNRLGJQ-MRVPVSSYSA-N 1 0 209.249 -1.185 20 30 BAEDRO C=CCN1CCN2C(=O)C(=O)NC[C@H]2C1 ZINC000152878963 166356241 /nfs/dbraw/zinc/35/62/41/166356241.db2.gz LNLZIRJDNRLGJQ-QMMMGPOBSA-N 1 0 209.249 -1.185 20 30 BAEDRO COCCNC(=[NH2+])NCC(=O)NC1CC1 ZINC000161476609 632045052 /nfs/dbraw/zinc/04/50/52/632045052.db2.gz JOMMKQKLKFJPCL-UHFFFAOYSA-N 1 0 214.269 -1.184 20 30 BAEDRO CS(=O)(=O)NCCCNC(=[NH2+])NC1CC1 ZINC000161491954 632774018 /nfs/dbraw/zinc/77/40/18/632774018.db2.gz IQYOYKXMKGYHAK-UHFFFAOYSA-N 1 0 234.325 -1.008 20 30 BAEDRO C=CCNC(=O)CN1CCO[C@H](C[NH3+])C1 ZINC000165513508 133662848 /nfs/dbraw/zinc/66/28/48/133662848.db2.gz NUESIARNGPWVSK-SECBINFHSA-N 1 0 213.281 -1.052 20 30 BAEDRO C=CCNC(=O)CN1CCO[C@@H](C[NH3+])C1 ZINC000165513645 361841795 /nfs/dbraw/zinc/84/17/95/361841795.db2.gz NUESIARNGPWVSK-VIFPVBQESA-N 1 0 213.281 -1.052 20 30 BAEDRO C=C(Cl)CNC(=O)CNC(=O)C[NH3+] ZINC000167946686 711831160 /nfs/dbraw/zinc/83/11/60/711831160.db2.gz GDOLJKFEOAHJTA-UHFFFAOYSA-N 1 0 205.645 -1.070 20 30 BAEDRO CNC(=[NH2+])NCCS(=O)(=O)NC(C)C ZINC000171042510 633181742 /nfs/dbraw/zinc/18/17/42/633181742.db2.gz UXBUNLBUAXSBFX-UHFFFAOYSA-N 1 0 222.314 -1.152 20 30 BAEDRO CC#CCN1CCN(CCS(N)(=O)=O)CC1 ZINC000174931517 134284029 /nfs/dbraw/zinc/28/40/29/134284029.db2.gz NSSQZWSFEOLTKZ-UHFFFAOYSA-N 1 0 245.348 -1.084 20 30 BAEDRO CC#CCN1CCN2C(=O)C(=O)NC[C@H]2C1 ZINC000177105786 188079542 /nfs/dbraw/zinc/07/95/42/188079542.db2.gz DRVJCEDGZMHULJ-VIFPVBQESA-N 1 0 221.260 -1.348 20 30 BAEDRO COCCNC(=[NH2+])NC1CN(C(=O)OC)C1 ZINC000178995903 385433585 /nfs/dbraw/zinc/43/35/85/385433585.db2.gz UXLNWAGTKDJTJD-UHFFFAOYSA-N 1 0 230.268 -1.012 20 30 BAEDRO C=CCNC(=O)CNC(=[NH2+])NCCOC ZINC000182268311 347090792 /nfs/dbraw/zinc/09/07/92/347090792.db2.gz ZQHJAMZJBLURLO-UHFFFAOYSA-N 1 0 214.269 -1.161 20 30 BAEDRO C=CCNC(=[NH2+])NCC1CN(S(C)(=O)=O)C1 ZINC000186022985 643427186 /nfs/dbraw/zinc/42/71/86/643427186.db2.gz KVKJOTHGVDASDQ-UHFFFAOYSA-N 1 0 246.336 -1.032 20 30 BAEDRO C#CCNC(=O)[C@H](C)[N@@H+]1C[C@@H](O)C[C@H]1CO ZINC000186540673 411201248 /nfs/dbraw/zinc/20/12/48/411201248.db2.gz ZBJGIYLJMBSBGI-GUBZILKMSA-N 1 0 226.276 -1.448 20 30 BAEDRO C#CCNC(=O)[C@@H](C)[N@@H+]1C[C@@H](O)C[C@H]1CO ZINC000186540688 256865025 /nfs/dbraw/zinc/86/50/25/256865025.db2.gz ZBJGIYLJMBSBGI-UTLUCORTSA-N 1 0 226.276 -1.448 20 30 BAEDRO COCCC[N@H+](CCO)CC(=O)NCC#N ZINC000189917436 386113231 /nfs/dbraw/zinc/11/32/31/386113231.db2.gz RJLTXDBDFVFADN-UHFFFAOYSA-N 1 0 229.280 -1.043 20 30 BAEDRO CNC(NCCC(=O)N1CCN(C)CC1)=[NH+]C ZINC000195522562 712730832 /nfs/dbraw/zinc/73/08/32/712730832.db2.gz KCQXCSPDCZWBNN-UHFFFAOYSA-N 1 0 241.339 -1.055 20 30 BAEDRO CNC(=[NH2+])NCCC(=O)N1CCN(C)CC1 ZINC000195522570 643364984 /nfs/dbraw/zinc/36/49/84/643364984.db2.gz ASWWWWSCNNGNOY-UHFFFAOYSA-N 1 0 227.312 -1.315 20 30 BAEDRO C#CCNC(=O)C[N@@H+](C)CCC(=O)NC ZINC000219370223 592222658 /nfs/dbraw/zinc/22/26/58/592222658.db2.gz NMPLQQUZPGOQND-UHFFFAOYSA-N 1 0 211.265 -1.196 20 30 BAEDRO CN1CCN(C(=O)CCNC(N)=[NH2+])CC1 ZINC000222620652 343121006 /nfs/dbraw/zinc/12/10/06/343121006.db2.gz FFPPJWQYHUXOAE-UHFFFAOYSA-N 1 0 213.285 -1.576 20 30 BAEDRO C#CC[NH2+]CC(=O)NCCCNS(C)(=O)=O ZINC000230996879 636051034 /nfs/dbraw/zinc/05/10/34/636051034.db2.gz RISCYRDDRYRIBA-UHFFFAOYSA-N 1 0 247.320 -1.735 20 30 BAEDRO CN(CCC#N)C(=O)CC[NH+]1C[C@@H](O)[C@H](O)C1 ZINC000234285726 384121815 /nfs/dbraw/zinc/12/18/15/384121815.db2.gz ZHYUWMFBZNIOKN-NXEZZACHSA-N 1 0 241.291 -1.214 20 30 BAEDRO CN(CCC#N)C(=O)CC[NH+]1C[C@H](O)[C@@H](O)C1 ZINC000234285755 135040203 /nfs/dbraw/zinc/04/02/03/135040203.db2.gz ZHYUWMFBZNIOKN-UWVGGRQHSA-N 1 0 241.291 -1.214 20 30 BAEDRO C#CCNC(=O)C[N@H+]1CC[C@@](C)(C(N)=O)C1 ZINC000235397698 632697963 /nfs/dbraw/zinc/69/79/63/632697963.db2.gz JYNINOWNMVREGP-LLVKDONJSA-N 1 0 223.276 -1.067 20 30 BAEDRO C#CCNC(=O)C[N@H+]1CC[C@](C)(C(N)=O)C1 ZINC000235746363 643474156 /nfs/dbraw/zinc/47/41/56/643474156.db2.gz JYNINOWNMVREGP-NSHDSACASA-N 1 0 223.276 -1.067 20 30 BAEDRO C#CCNC(=O)[C@H](C)[N@@H+]1C[C@H](O)C[C@H]1CO ZINC000249378534 388719583 /nfs/dbraw/zinc/71/95/83/388719583.db2.gz ZBJGIYLJMBSBGI-LPEHRKFASA-N 1 0 226.276 -1.448 20 30 BAEDRO C[C@H]1C[NH+]=C(NCCS(C)(=O)=O)N1 ZINC000261527784 135151669 /nfs/dbraw/zinc/15/16/69/135151669.db2.gz HCMGTANJELYAEF-LURJTMIESA-N 1 0 205.283 -1.032 20 30 BAEDRO C[C@@H]1C[NH+]=C(NCCS(C)(=O)=O)N1 ZINC000261527785 135152571 /nfs/dbraw/zinc/15/25/71/135152571.db2.gz HCMGTANJELYAEF-ZCFIWIBFSA-N 1 0 205.283 -1.032 20 30 BAEDRO CN1CC[NH+]=C1NCCNS(C)(=O)=O ZINC000261528650 135154449 /nfs/dbraw/zinc/15/44/49/135154449.db2.gz NFSITLPWSYOQEE-UHFFFAOYSA-N 1 0 220.298 -1.573 20 30 BAEDRO C[C@H]1C[NH+]=C(NCCNS(C)(=O)=O)N1 ZINC000261528771 135154578 /nfs/dbraw/zinc/15/45/78/135154578.db2.gz NRCBIPXLYKIKTP-LURJTMIESA-N 1 0 220.298 -1.527 20 30 BAEDRO C[C@@H]1C[NH+]=C(NCCNS(C)(=O)=O)N1 ZINC000261528772 135154122 /nfs/dbraw/zinc/15/41/22/135154122.db2.gz NRCBIPXLYKIKTP-ZCFIWIBFSA-N 1 0 220.298 -1.527 20 30 BAEDRO CN(C)S(=O)(=O)CCNC1=[NH+]CCN1C ZINC000261529715 536070581 /nfs/dbraw/zinc/07/05/81/536070581.db2.gz BLTNVMSBHOQNAW-UHFFFAOYSA-N 1 0 234.325 -1.231 20 30 BAEDRO C[C@@H]1C[NH+]=C(NCCS(=O)(=O)N(C)C)N1 ZINC000261531952 135161586 /nfs/dbraw/zinc/16/15/86/135161586.db2.gz IMNSNYCDCVJHPL-SSDOTTSWSA-N 1 0 234.325 -1.185 20 30 BAEDRO C[C@H]1C[NH+]=C(NCCS(=O)(=O)N(C)C)N1 ZINC000261531953 135161590 /nfs/dbraw/zinc/16/15/90/135161590.db2.gz IMNSNYCDCVJHPL-ZETCQYMHSA-N 1 0 234.325 -1.185 20 30 BAEDRO COCCNC(=O)CNC1=[NH+]CCN1C ZINC000261532137 135162469 /nfs/dbraw/zinc/16/24/69/135162469.db2.gz JHCQCGSPCLWUNE-UHFFFAOYSA-N 1 0 214.269 -1.360 20 30 BAEDRO [NH2+]=C(NCC(=O)N1CCOCC1)NC1CC1 ZINC000261533720 135165609 /nfs/dbraw/zinc/16/56/09/135165609.db2.gz KUNZOBXABYCIPC-UHFFFAOYSA-N 1 0 226.280 -1.088 20 30 BAEDRO COCCNC(=O)CNC1=[NH+]C[C@@H](C)N1 ZINC000261537902 135174325 /nfs/dbraw/zinc/17/43/25/135174325.db2.gz WPWMMYKNSYOGCY-SSDOTTSWSA-N 1 0 214.269 -1.314 20 30 BAEDRO COCCNC(=O)CNC1=[NH+]C[C@H](C)N1 ZINC000261537903 135174476 /nfs/dbraw/zinc/17/44/76/135174476.db2.gz WPWMMYKNSYOGCY-ZETCQYMHSA-N 1 0 214.269 -1.314 20 30 BAEDRO C[C@@H]1C[NH+]=C(NCC(=O)N2CCOCC2)N1 ZINC000261576381 135217381 /nfs/dbraw/zinc/21/73/81/135217381.db2.gz KJQOBEBKPCDUSO-MRVPVSSYSA-N 1 0 226.280 -1.218 20 30 BAEDRO C[C@H]1C[NH+]=C(NCC(=O)N2CCOCC2)N1 ZINC000261576382 135217429 /nfs/dbraw/zinc/21/74/29/135217429.db2.gz KJQOBEBKPCDUSO-QMMMGPOBSA-N 1 0 226.280 -1.218 20 30 BAEDRO CN1CC[NH+]=C1NCC(=O)N1CCOCC1 ZINC000261585188 135226427 /nfs/dbraw/zinc/22/64/27/135226427.db2.gz QINKMVOHMWJFNU-UHFFFAOYSA-N 1 0 226.280 -1.264 20 30 BAEDRO COCCNC(=[NH2+])NC[C@@H]1COCCO1 ZINC000261713000 135247298 /nfs/dbraw/zinc/24/72/98/135247298.db2.gz DXZPIVLRGXLJCP-MRVPVSSYSA-N 1 0 217.269 -1.048 20 30 BAEDRO COCCNC(=[NH2+])NC[C@H]1COCCO1 ZINC000261713002 135247456 /nfs/dbraw/zinc/24/74/56/135247456.db2.gz DXZPIVLRGXLJCP-QMMMGPOBSA-N 1 0 217.269 -1.048 20 30 BAEDRO CCS(=O)(=O)NCCNC(=[NH2+])NC1CC1 ZINC000261736543 135248798 /nfs/dbraw/zinc/24/87/98/135248798.db2.gz HYTYDUAHJIYZOD-UHFFFAOYSA-N 1 0 234.325 -1.008 20 30 BAEDRO COC(=O)c1cn(CCNC(=[NH2+])N(C)C)nn1 ZINC000261738449 135249178 /nfs/dbraw/zinc/24/91/78/135249178.db2.gz ICMFMHXGRXXQHV-UHFFFAOYSA-N 1 0 240.267 -1.059 20 30 BAEDRO CNC(=[NH2+])NCCn1cc(C(=O)OC)nn1 ZINC000261744226 135249008 /nfs/dbraw/zinc/24/90/08/135249008.db2.gz IXRPRSOACVLJMY-UHFFFAOYSA-N 1 0 226.240 -1.401 20 30 BAEDRO CNC(NCCn1cc(C(=O)OC)nn1)=[NH+]C ZINC000261767808 135251874 /nfs/dbraw/zinc/25/18/74/135251874.db2.gz MCVQLBSBGNWZQF-UHFFFAOYSA-N 1 0 240.267 -1.141 20 30 BAEDRO CNC(=[NH2+])N1CCN(C(C)(C)C(N)=O)CC1 ZINC000261859312 135258446 /nfs/dbraw/zinc/25/84/46/135258446.db2.gz YFVZWOZZUSLYPF-UHFFFAOYSA-N 1 0 227.312 -1.188 20 30 BAEDRO C[NH+]=C(NCCO)N1CCO[C@@H](COC)C1 ZINC000261930477 533477737 /nfs/dbraw/zinc/47/77/37/533477737.db2.gz LLUCZBNOYSXWOH-SECBINFHSA-N 1 0 231.296 -1.099 20 30 BAEDRO C[NH+]=C(NCCO)N1CCO[C@H](COC)C1 ZINC000261930482 533477320 /nfs/dbraw/zinc/47/73/20/533477320.db2.gz LLUCZBNOYSXWOH-VIFPVBQESA-N 1 0 231.296 -1.099 20 30 BAEDRO COCCNC(=[NH2+])NC[C@@H]1CN(C)CCO1 ZINC000261967368 135267201 /nfs/dbraw/zinc/26/72/01/135267201.db2.gz LVKVMPLZKSCKLZ-SECBINFHSA-N 1 0 230.312 -1.132 20 30 BAEDRO COCCNC(=[NH2+])NC[C@H]1CN(C)CCO1 ZINC000261967371 135266627 /nfs/dbraw/zinc/26/66/27/135266627.db2.gz LVKVMPLZKSCKLZ-VIFPVBQESA-N 1 0 230.312 -1.132 20 30 BAEDRO CN(C)C(=[NH2+])NCCN1CCCS1(=O)=O ZINC000261979821 135269106 /nfs/dbraw/zinc/26/91/06/135269106.db2.gz HLVBMSGGAVEGET-UHFFFAOYSA-N 1 0 234.325 -1.102 20 30 BAEDRO CN1CCO[C@@H](CNC(=[NH2+])N2CCOCC2)C1 ZINC000261989366 135269856 /nfs/dbraw/zinc/26/98/56/135269856.db2.gz LDADIRIMKKBXOM-JTQLQIEISA-N 1 0 242.323 -1.036 20 30 BAEDRO CN1CCO[C@H](CNC(=[NH2+])N2CCOCC2)C1 ZINC000261989367 536442274 /nfs/dbraw/zinc/44/22/74/536442274.db2.gz LDADIRIMKKBXOM-SNVBAGLBSA-N 1 0 242.323 -1.036 20 30 BAEDRO CS(=O)(=O)CCNC(=[NH2+])N1CCOCC1 ZINC000262011159 135271963 /nfs/dbraw/zinc/27/19/63/135271963.db2.gz UBWXAAJAYDJQAZ-UHFFFAOYSA-N 1 0 235.309 -1.322 20 30 BAEDRO [NH2+]=C(NCCn1cncn1)N1CCOCC1 ZINC000262019637 135272936 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385734766 /nfs/dbraw/zinc/73/47/66/385734766.db2.gz MVYUPKXZTHAOAW-VIFPVBQESA-N 1 0 223.276 -1.054 20 30 BAEDRO C#C[C@H](CO)[NH2+]C[C@@H](O)CN(C)CCC#N ZINC000491737208 324158655 /nfs/dbraw/zinc/15/86/55/324158655.db2.gz VXYCSEDZDOKCGB-GHMZBOCLSA-N 1 0 225.292 -1.224 20 30 BAEDRO C#C[C@H](CO)[NH2+]C[C@H](O)CN(C)CCC#N ZINC000491737225 324158746 /nfs/dbraw/zinc/15/87/46/324158746.db2.gz VXYCSEDZDOKCGB-MNOVXSKESA-N 1 0 225.292 -1.224 20 30 BAEDRO C#C[C@@H](CO)[NH2+]C[C@H](O)CN(C)CCC#N ZINC000491737226 388316439 /nfs/dbraw/zinc/31/64/39/388316439.db2.gz VXYCSEDZDOKCGB-QWRGUYRKSA-N 1 0 225.292 -1.224 20 30 BAEDRO C#C[C@H](CO)[NH2+]C[C@@H](O)COCCOC ZINC000491737277 324158706 /nfs/dbraw/zinc/15/87/06/324158706.db2.gz OBMBQPDYODETRF-NXEZZACHSA-N 1 0 217.265 -1.406 20 30 BAEDRO C#C[C@@H](CO)[NH2+]C[C@H](O)COCCOC ZINC000491737297 324158736 /nfs/dbraw/zinc/15/87/36/324158736.db2.gz OBMBQPDYODETRF-UWVGGRQHSA-N 1 0 217.265 -1.406 20 30 BAEDRO C#C[C@@H](CO)[NH2+]C[C@@H](O)COCCOC ZINC000491737299 324158891 /nfs/dbraw/zinc/15/88/91/324158891.db2.gz OBMBQPDYODETRF-VHSXEESVSA-N 1 0 217.265 -1.406 20 30 BAEDRO C#C[C@H](CO)[NH2+]C[C@H](O)COCCOC ZINC000491737301 324158881 /nfs/dbraw/zinc/15/88/81/324158881.db2.gz OBMBQPDYODETRF-ZJUUUORDSA-N 1 0 217.265 -1.406 20 30 BAEDRO C#CCNC(=O)C[C@]1(C(=O)NCC#C)CC[NH2+]C1 ZINC000491751021 385801592 /nfs/dbraw/zinc/80/15/92/385801592.db2.gz XEISRIAOQMNFRQ-CYBMUJFWSA-N 1 0 247.298 -1.145 20 30 BAEDRO C#CCNC(=O)C[C@@]1(C(=O)NCC#C)CC[NH2+]C1 ZINC000491751025 527005240 /nfs/dbraw/zinc/00/52/40/527005240.db2.gz XEISRIAOQMNFRQ-ZDUSSCGKSA-N 1 0 247.298 -1.145 20 30 BAEDRO C#CCNC(=O)CC[NH2+]C[C@@H](O)COC ZINC000491776041 388319933 /nfs/dbraw/zinc/31/99/33/388319933.db2.gz BYLQZPLRMUQMKC-SECBINFHSA-N 1 0 214.265 -1.277 20 30 BAEDRO C#CCNC(=O)CC[NH2+]CCNS(C)(=O)=O ZINC000491782094 388320617 /nfs/dbraw/zinc/32/06/17/388320617.db2.gz NRLVMZYTBRSMRC-UHFFFAOYSA-N 1 0 247.320 -1.735 20 30 BAEDRO C#CCNC(=O)c1cn(CCC[NH3+])nn1 ZINC000491785371 527043186 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-1.178 20 30 BAEDRO CN1N=C(C(=O)N[C@@H]2C[NH2+]C[C@@H]2C#N)CCC1=O ZINC000846676996 588282444 /nfs/dbraw/zinc/28/24/44/588282444.db2.gz JDOOTZQWGDOTLY-IONNQARKSA-N 1 0 249.274 -1.178 20 30 BAEDRO CN1N=C(C(=O)N[C@@H]2C[NH2+]C[C@H]2C#N)CCC1=O ZINC000846676998 588282213 /nfs/dbraw/zinc/28/22/13/588282213.db2.gz JDOOTZQWGDOTLY-VXNVDRBHSA-N 1 0 249.274 -1.178 20 30 BAEDRO C#CCN1C(=O)C[C@@H]([NH2+][C@H](C)CO)C1=O ZINC000846703668 588283922 /nfs/dbraw/zinc/28/39/22/588283922.db2.gz XHKBVQCYZOZEAV-HTQZYQBOSA-N 1 0 210.233 -1.283 20 30 BAEDRO C#CCN1C(=O)C[C@@H]([NH2+][C@@H](C)CO)C1=O ZINC000846703678 588283772 /nfs/dbraw/zinc/28/37/72/588283772.db2.gz XHKBVQCYZOZEAV-JGVFFNPUSA-N 1 0 210.233 -1.283 20 30 BAEDRO C#CCN1C(=O)C[C@H]([NH2+][C@H](C)CO)C1=O ZINC000846703680 588283670 /nfs/dbraw/zinc/28/36/70/588283670.db2.gz XHKBVQCYZOZEAV-SFYZADRCSA-N 1 0 210.233 -1.283 20 30 BAEDRO C#CCN1C(=O)C[C@H]([NH2+][C@@H](C)CO)C1=O ZINC000846703681 588283829 /nfs/dbraw/zinc/28/38/29/588283829.db2.gz XHKBVQCYZOZEAV-YUMQZZPRSA-N 1 0 210.233 -1.283 20 30 BAEDRO C#CCN1C(=O)C[C@@H]([NH2+]C[C@@H](C)O)C1=O ZINC000846703886 588283785 /nfs/dbraw/zinc/28/37/85/588283785.db2.gz REQOKJCQYGQLAP-HTQZYQBOSA-N 1 0 210.233 -1.283 20 30 BAEDRO C#CCN1C(=O)C[C@@H]([NH2+]C[C@H](C)O)C1=O ZINC000846703888 588283632 /nfs/dbraw/zinc/28/36/32/588283632.db2.gz REQOKJCQYGQLAP-JGVFFNPUSA-N 1 0 210.233 -1.283 20 30 BAEDRO C#CCN1C(=O)C[C@H]([NH2+]C[C@@H](C)O)C1=O ZINC000846703890 588283653 /nfs/dbraw/zinc/28/36/53/588283653.db2.gz REQOKJCQYGQLAP-SFYZADRCSA-N 1 0 210.233 -1.283 20 30 BAEDRO C#CCN1C(=O)C[C@H]([NH2+]C[C@H](C)O)C1=O ZINC000846703893 588283902 /nfs/dbraw/zinc/28/39/02/588283902.db2.gz REQOKJCQYGQLAP-YUMQZZPRSA-N 1 0 210.233 -1.283 20 30 BAEDRO CON=CC(=O)N1CC[N@@H+]2C[C@H](O)C[C@H]2C1 ZINC000848306234 588371876 /nfs/dbraw/zinc/37/18/76/588371876.db2.gz AYBKATJDMJXYSP-DTWKUNHWSA-N 1 0 227.264 -1.104 20 30 BAEDRO C[NH+]=C(NCCCO)NCCN1CCOCC1 ZINC000848980429 588422446 /nfs/dbraw/zinc/42/24/46/588422446.db2.gz MLHOJMQAJSOFOU-UHFFFAOYSA-N 1 0 244.339 -1.134 20 30 BAEDRO C[NH+]=C(NCCO)NCCN1CCOCC1 ZINC000848980529 588423141 /nfs/dbraw/zinc/42/31/41/588423141.db2.gz YCYCREKYLDWXQE-UHFFFAOYSA-N 1 0 230.312 -1.524 20 30 BAEDRO C[NH+]=C(NCCN1CCOCC1)NC[C@H](C)O ZINC000848980814 588422775 /nfs/dbraw/zinc/42/27/75/588422775.db2.gz OXYVSTRXYBFGMV-JTQLQIEISA-N 1 0 244.339 -1.136 20 30 BAEDRO C[NH+]=C(NCCN1CCOCC1)NC[C@@H](C)O ZINC000848980815 588422732 /nfs/dbraw/zinc/42/27/32/588422732.db2.gz OXYVSTRXYBFGMV-SNVBAGLBSA-N 1 0 244.339 -1.136 20 30 BAEDRO CNC(NC[C@@H]1CC[C@@H](C(N)=O)O1)=[NH+]C ZINC000848995434 588428713 /nfs/dbraw/zinc/42/87/13/588428713.db2.gz WVGZKONCYLLVFK-BQBZGAKWSA-N 1 0 214.269 -1.186 20 30 BAEDRO CNC(NC[C@@H]1CC[C@H](C(N)=O)O1)=[NH+]C ZINC000848995435 588428513 /nfs/dbraw/zinc/42/85/13/588428513.db2.gz WVGZKONCYLLVFK-NKWVEPMBSA-N 1 0 214.269 -1.186 20 30 BAEDRO CNC(NCCOCCS(C)(=O)=O)=[NH+]C ZINC000849010423 588434681 /nfs/dbraw/zinc/43/46/81/588434681.db2.gz ONWQXQPOMPBAEH-UHFFFAOYSA-N 1 0 237.325 -1.158 20 30 BAEDRO CN1CCC[NH+]=C1NCC(=O)NCC#N ZINC000849027884 588441373 /nfs/dbraw/zinc/44/13/73/588441373.db2.gz OIFXQGMAWMSZDY-UHFFFAOYSA-N 1 0 209.253 -1.093 20 30 BAEDRO C=CCNC(=[NH2+])NC[C@@H](O)Cn1ccnn1 ZINC000849041322 588447845 /nfs/dbraw/zinc/44/78/45/588447845.db2.gz QEZPVVDEBWPAEN-MRVPVSSYSA-N 1 0 224.268 -1.061 20 30 BAEDRO C=CCNC(=[NH2+])NC[C@H](O)Cn1ccnn1 ZINC000849041323 588448012 /nfs/dbraw/zinc/44/80/12/588448012.db2.gz QEZPVVDEBWPAEN-QMMMGPOBSA-N 1 0 224.268 -1.061 20 30 BAEDRO C[NH+]=C(NC[C@@H](O)Cn1ccnn1)NC1CC1 ZINC000849041642 582839269 /nfs/dbraw/zinc/83/92/69/582839269.db2.gz ULLAMRDHCHXWHR-SECBINFHSA-N 1 0 238.295 -1.034 20 30 BAEDRO C[NH+]=C(NC[C@H](O)Cn1ccnn1)NC1CC1 ZINC000849041643 582839409 /nfs/dbraw/zinc/83/94/09/582839409.db2.gz ULLAMRDHCHXWHR-VIFPVBQESA-N 1 0 238.295 -1.034 20 30 BAEDRO CNC(NCCCN1C(=O)CNC1=O)=[NH+]C ZINC000849214518 588461871 /nfs/dbraw/zinc/46/18/71/588461871.db2.gz JKVMYBPQAHYPKB-UHFFFAOYSA-N 1 0 227.268 -1.277 20 30 BAEDRO CNC(NC[C@@]1(OCCO)CCOC1)=[NH+]C ZINC000849215095 588461894 /nfs/dbraw/zinc/46/18/94/588461894.db2.gz MXNGSTFSINLDFV-JTQLQIEISA-N 1 0 231.296 -1.051 20 30 BAEDRO CNC(NC[C@]1(OCCO)CCOC1)=[NH+]C ZINC000849215096 588461876 /nfs/dbraw/zinc/46/18/76/588461876.db2.gz MXNGSTFSINLDFV-SNVBAGLBSA-N 1 0 231.296 -1.051 20 30 BAEDRO N#CCNC(=O)CNC1=[NH+]CCCCN1 ZINC000849216670 588462827 /nfs/dbraw/zinc/46/28/27/588462827.db2.gz QAYZOKFILOCRPZ-UHFFFAOYSA-N 1 0 209.253 -1.045 20 30 BAEDRO C#CCOCC[N@H+]1CC[C@@H](S(N)(=O)=O)C1 ZINC000851868727 588637185 /nfs/dbraw/zinc/63/71/85/588637185.db2.gz SKGOUBRZSGTPGK-SECBINFHSA-N 1 0 232.305 -1.001 20 30 BAEDRO C#CCOCC[N@H+]1CC[C@H](S(N)(=O)=O)C1 ZINC000851868728 588637359 /nfs/dbraw/zinc/63/73/59/588637359.db2.gz SKGOUBRZSGTPGK-VIFPVBQESA-N 1 0 232.305 -1.001 20 30 BAEDRO C#CCOCC[N@H+]1CC[C@@](O)(C(N)=O)C1 ZINC000851973963 588650100 /nfs/dbraw/zinc/65/01/00/588650100.db2.gz OAYFOMGZLMTSSG-JTQLQIEISA-N 1 0 212.249 -1.442 20 30 BAEDRO C#CCOCC[N@H+]1CC[C@](O)(C(N)=O)C1 ZINC000851973964 588650188 /nfs/dbraw/zinc/65/01/88/588650188.db2.gz OAYFOMGZLMTSSG-SNVBAGLBSA-N 1 0 212.249 -1.442 20 30 BAEDRO C#CCOCC[N@@H+]1C[C@@H]2C(=O)NC(=O)[C@@H]2C1 ZINC000852136703 588665968 /nfs/dbraw/zinc/66/59/68/588665968.db2.gz CEGGCYNRDQMQAP-DTORHVGOSA-N 1 0 222.244 -1.159 20 30 BAEDRO C#CCOCC[NH2+][C@@]1(C(N)=O)CCOC1 ZINC000852217769 588671732 /nfs/dbraw/zinc/67/17/32/588671732.db2.gz LYGDLVLFASELGO-JTQLQIEISA-N 1 0 212.249 -1.130 20 30 BAEDRO C#CCOCC[NH2+][C@]1(C(N)=O)CCOC1 ZINC000852217770 588671945 /nfs/dbraw/zinc/67/19/45/588671945.db2.gz LYGDLVLFASELGO-SNVBAGLBSA-N 1 0 212.249 -1.130 20 30 BAEDRO C#CCNC(=O)C[NH2+][C@H]1CCO[C@H]1C(=O)OC ZINC000852417565 588681811 /nfs/dbraw/zinc/68/18/11/588681811.db2.gz UZFTZZFRUJKAQT-WCBMZHEXSA-N 1 0 240.259 -1.344 20 30 BAEDRO O=C(C#CC1CC[NH2+]CC1)N1CCNC(=O)C1 ZINC000852802723 588704625 /nfs/dbraw/zinc/70/46/25/588704625.db2.gz SANYEVLAPPALMA-UHFFFAOYSA-N 1 0 235.287 -1.052 20 30 BAEDRO COC[C@H](OC)C(=O)N[C@H]1C[NH2+]C[C@@H]1C#N ZINC000852827452 588706195 /nfs/dbraw/zinc/70/61/95/588706195.db2.gz JGKKZUYVWZCBTA-CIUDSAMLSA-N 1 0 227.264 -1.124 20 30 BAEDRO COC[C@H](OC)C(=O)N[C@@H]1C[NH2+]C[C@H]1C#N ZINC000852827453 588706286 /nfs/dbraw/zinc/70/62/86/588706286.db2.gz JGKKZUYVWZCBTA-HLTSFMKQSA-N 1 0 227.264 -1.124 20 30 BAEDRO COC[C@H](OC)C(=O)N[C@H]1C[NH2+]C[C@H]1C#N ZINC000852827454 588706220 /nfs/dbraw/zinc/70/62/20/588706220.db2.gz JGKKZUYVWZCBTA-VGMNWLOBSA-N 1 0 227.264 -1.124 20 30 BAEDRO COC[C@H](OC)C(=O)N[C@@H]1C[NH2+]C[C@@H]1C#N ZINC000852827455 588706331 /nfs/dbraw/zinc/70/63/31/588706331.db2.gz JGKKZUYVWZCBTA-YIZRAAEISA-N 1 0 227.264 -1.124 20 30 BAEDRO CN1C[C@H](C(=O)N[C@H]2C[NH2+]C[C@@H]2C#N)NC1=O ZINC000852874898 588710218 /nfs/dbraw/zinc/71/02/18/588710218.db2.gz DSGSMYVRIBVKCU-BIIVOSGPSA-N 1 0 237.263 -1.762 20 30 BAEDRO CN1C[C@H](C(=O)N[C@@H]2C[NH2+]C[C@H]2C#N)NC1=O ZINC000852874900 588710064 /nfs/dbraw/zinc/71/00/64/588710064.db2.gz DSGSMYVRIBVKCU-BWZBUEFSSA-N 1 0 237.263 -1.762 20 30 BAEDRO CN1C[C@H](C(=O)N[C@H]2C[NH2+]C[C@H]2C#N)NC1=O ZINC000852874902 583021996 /nfs/dbraw/zinc/02/19/96/583021996.db2.gz DSGSMYVRIBVKCU-GJMOJQLCSA-N 1 0 237.263 -1.762 20 30 BAEDRO CN1C[C@H](C(=O)N[C@@H]2C[NH2+]C[C@@H]2C#N)NC1=O ZINC000852874905 583021104 /nfs/dbraw/zinc/02/11/04/583021104.db2.gz DSGSMYVRIBVKCU-XLPZGREQSA-N 1 0 237.263 -1.762 20 30 BAEDRO N#C[C@@H]1C[NH2+]C[C@H]1NC(=O)C1(n2cnnn2)CC1 ZINC000852875825 588710121 /nfs/dbraw/zinc/71/01/21/588710121.db2.gz QTDKPCSXEVJYMS-HTQZYQBOSA-N 1 0 247.262 -1.610 20 30 BAEDRO N#C[C@H]1C[NH2+]C[C@H]1NC(=O)C1(n2cnnn2)CC1 ZINC000852875826 588710059 /nfs/dbraw/zinc/71/00/59/588710059.db2.gz QTDKPCSXEVJYMS-JGVFFNPUSA-N 1 0 247.262 -1.610 20 30 BAEDRO N#C[C@@H]1C[NH2+]C[C@@H]1NC(=O)C1(n2cnnn2)CC1 ZINC000852875827 588710272 /nfs/dbraw/zinc/71/02/72/588710272.db2.gz QTDKPCSXEVJYMS-SFYZADRCSA-N 1 0 247.262 -1.610 20 30 BAEDRO N#C[C@H]1C[NH2+]C[C@@H]1NC(=O)C1(n2cnnn2)CC1 ZINC000852875828 588710039 /nfs/dbraw/zinc/71/00/39/588710039.db2.gz QTDKPCSXEVJYMS-YUMQZZPRSA-N 1 0 247.262 -1.610 20 30 BAEDRO O=C(C#CC1CC[NH2+]CC1)NCCn1ncnn1 ZINC000852885477 588711660 /nfs/dbraw/zinc/71/16/60/588711660.db2.gz VQZKFHNQYVHORV-UHFFFAOYSA-N 1 0 248.290 -1.208 20 30 BAEDRO C=CCNC(=O)CNC(=O)C1=NO[C@@H](C[NH3+])C1 ZINC000852886213 588711422 /nfs/dbraw/zinc/71/14/22/588711422.db2.gz ZDKXNSITTXFPAH-SSDOTTSWSA-N 1 0 240.263 -1.492 20 30 BAEDRO C=CCNC(=O)CNC(=O)C1=NO[C@H](C[NH3+])C1 ZINC000852886215 588711657 /nfs/dbraw/zinc/71/16/57/588711657.db2.gz ZDKXNSITTXFPAH-ZETCQYMHSA-N 1 0 240.263 -1.492 20 30 BAEDRO C#CCN(C)C(=O)C(=O)N1CC[C@@H](F)[C@H]([NH3+])C1 ZINC000852925611 588713833 /nfs/dbraw/zinc/71/38/33/588713833.db2.gz MPFIZRRDSYRVIH-RKDXNWHRSA-N 1 0 241.266 -1.024 20 30 BAEDRO C[C@@H](C[NH3+])Nc1c(C#N)c(=O)n(C)c(=O)n1C ZINC000853016111 588715799 /nfs/dbraw/zinc/71/57/99/588715799.db2.gz OCTJTKNGDWEJPI-LURJTMIESA-N 1 0 237.263 -1.285 20 30 BAEDRO C#CCOCCN1C[C@H](O)C[C@H]1C(N)=O ZINC000854115226 588775035 /nfs/dbraw/zinc/77/50/35/588775035.db2.gz PSGVOSLEGRQKMX-BDAKNGLRSA-N 1 0 212.249 -1.443 20 30 BAEDRO C=C(CO)C(=O)N[C@@H](CO)C[NH+](C)C ZINC000854466119 588788394 /nfs/dbraw/zinc/78/83/94/588788394.db2.gz WQAYQDRRHSUGBS-MRVPVSSYSA-N 1 0 202.254 -1.426 20 30 BAEDRO C=C(CO)C(=O)N[C@H](CO)C[NH+](C)C ZINC000854466120 588788528 /nfs/dbraw/zinc/78/85/28/588788528.db2.gz WQAYQDRRHSUGBS-QMMMGPOBSA-N 1 0 202.254 -1.426 20 30 BAEDRO C#CC[N@H+](C)CCCNC(=O)[C@H]1CC(=O)N1 ZINC000854663060 588800175 /nfs/dbraw/zinc/80/01/75/588800175.db2.gz UFIAYRSIUNDKGU-SECBINFHSA-N 1 0 223.276 -1.054 20 30 BAEDRO C#CC[N@H+](C)CCCNC(=O)[C@@H]1CC(=O)N1 ZINC000854663061 588799999 /nfs/dbraw/zinc/79/99/99/588799999.db2.gz UFIAYRSIUNDKGU-VIFPVBQESA-N 1 0 223.276 -1.054 20 30 BAEDRO C=C(C[NH+](C)C)C(=O)N1CC(O)(CO)C1 ZINC000854674064 588798989 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