smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1cccc([C@@H]2CNCCN2CC[NH3+])c1 ZINC000616636559 351126813 /nfs/dbraw/zinc/12/68/13/351126813.db2.gz WBMNEVUBPYHOBM-ZDUSSCGKSA-N 1 3 230.315 0.463 10 30 BCEEHO N#Cc1cccc([C@H]2CN(CC[NH3+])CCN2)c1 ZINC000616654770 351196790 /nfs/dbraw/zinc/19/67/90/351196790.db2.gz PQOLYOIANBJTSI-CYBMUJFWSA-N 1 3 230.315 0.463 10 30 BCEEHO [NH3+]CC#Cc1csc(CN2CC[C@@H](O)C2)c1 ZINC000061711449 181348025 /nfs/dbraw/zinc/34/80/25/181348025.db2.gz UFUWCVWHDAHDGI-LLVKDONJSA-N 1 3 236.340 0.625 10 30 BCEEHO CC(C#N)C(=O)N1C[C@@H]2CCC[N@@H+]2C[C@H]1C ZINC000252662120 135093872 /nfs/dbraw/zinc/09/38/72/135093872.db2.gz UTQMTHKATOBNRD-MXWKQRLJSA-N 1 3 221.304 0.841 10 30 BCEEHO CC(C#N)C(=O)N1C[C@@H]2CCC[N@H+]2C[C@H]1C ZINC000252662120 135093873 /nfs/dbraw/zinc/09/38/73/135093873.db2.gz UTQMTHKATOBNRD-MXWKQRLJSA-N 1 3 221.304 0.841 10 30 BCEEHO C#CCNC(N[C@@H]1CN(C(C)C)C[C@@H]1C)=[NH+]C ZINC000262001769 533141672 /nfs/dbraw/zinc/14/16/72/533141672.db2.gz UMQCMCLLEKGJQB-NWDGAFQWSA-N 1 3 236.363 0.513 10 30 BCEEHO C#CCNC(=O)[C@@H](C)[NH2+]C[C@@H]1CCN(C2CC2)C1 ZINC000037904937 166182866 /nfs/dbraw/zinc/18/28/66/166182866.db2.gz LAPCRPASUARFDB-NEPJUHHUSA-N 1 3 249.358 0.198 10 30 BCEEHO N#Cc1cccc([C@@H]2CN(CC[NH3+])CCN2)c1 ZINC000616634283 351117233 /nfs/dbraw/zinc/11/72/33/351117233.db2.gz PQOLYOIANBJTSI-ZDUSSCGKSA-N 1 3 230.315 0.463 10 30 BCEEHO CC(C#N)C(=O)N1C[C@H](C)[C@H]([NH+](C)C)C1 ZINC000227960871 363260564 /nfs/dbraw/zinc/26/05/64/363260564.db2.gz GAAAYBKAPPYUAK-KXUCPTDWSA-N 1 3 209.293 0.555 10 30 BCEEHO CNC(N[C@@H]1CN(C(C)C)C[C@H]1C)=[NH+]C ZINC000261978893 135268854 /nfs/dbraw/zinc/26/88/54/135268854.db2.gz OJTHSJCWEZOFOM-NXEZZACHSA-N 1 3 212.341 0.510 10 30 BCEEHO C#CC[NH2+]C[C@@H](C)N1CCCN(C)CC1 ZINC000053487805 166187501 /nfs/dbraw/zinc/18/75/01/166187501.db2.gz NRPIRGNXXGQMLV-GFCCVEGCSA-N 1 3 209.337 0.235 10 30 BCEEHO CC(C)CN1CCC[C@@H]1CNC1=[NH+]CCN1C ZINC000262645443 535078491 /nfs/dbraw/zinc/07/84/91/535078491.db2.gz IZCAFZBEKNSGRK-GFCCVEGCSA-N 1 3 238.379 0.998 10 30 BCEEHO CC(C#N)C(=O)N(C)C[C@H]1CC[N@H+](C)C1 ZINC000070822787 343341379 /nfs/dbraw/zinc/34/13/79/343341379.db2.gz JXUWOOCWSPFEBI-UWVGGRQHSA-N 1 3 209.293 0.556 10 30 BCEEHO CC(C#N)C(=O)N(C)C[C@H]1CC[N@@H+](C)C1 ZINC000070822787 343341381 /nfs/dbraw/zinc/34/13/81/343341381.db2.gz JXUWOOCWSPFEBI-UWVGGRQHSA-N 1 3 209.293 0.556 10 30 BCEEHO N#Cc1ccc([C@H]2CN(CC[NH3+])CCN2)cc1 ZINC000616653747 343531713 /nfs/dbraw/zinc/53/17/13/343531713.db2.gz HVLJDWMSPLBITG-CYBMUJFWSA-N 1 3 230.315 0.463 10 30 BCEEHO N#Cc1ccc([C@@H]2CNCCN2CC[NH3+])cc1 ZINC000616636051 351123310 /nfs/dbraw/zinc/12/33/10/351123310.db2.gz QLFDZDGZTMXHHY-ZDUSSCGKSA-N 1 3 230.315 0.463 10 30 BCEEHO N=C(N)NN=C1CCc2c1cccc2C(N)=[NH2+] ZINC000018086647 181188359 /nfs/dbraw/zinc/18/83/59/181188359.db2.gz CYPGNVSXMAUSJY-SXGWCWSVSA-N 1 3 230.275 0.104 10 30 in-vitro BCEEHO N#Cc1cccc([C@H]2CNCCN2CC[NH3+])c1 ZINC000616637354 351132408 /nfs/dbraw/zinc/13/24/08/351132408.db2.gz WBMNEVUBPYHOBM-CYBMUJFWSA-N 1 3 230.315 0.463 10 30 BCEEHO COC[C@@H](C)NCC#CC[NH2+][C@H](C)COC ZINC000309570992 491056923 /nfs/dbraw/zinc/05/69/23/491056923.db2.gz NPZXSHLMKUQTID-VXGBXAGGSA-N 1 3 228.336 0.239 10 30 BCEEHO CNC(N[C@H]1CCN(C2CCCC2)C1)=[NH+]C ZINC000107035211 134390504 /nfs/dbraw/zinc/39/05/04/134390504.db2.gz OVAZEAFLCXAFOR-JTQLQIEISA-N 1 3 224.352 0.798 10 30 BCEEHO CNC(=[NH2+])N[C@H]1CCN(C2CCCC2)C1 ZINC000263192214 135338501 /nfs/dbraw/zinc/33/85/01/135338501.db2.gz YUNHOASVCAVMFT-VIFPVBQESA-N 1 3 210.325 0.537 10 30 BCEEHO C=CCC[C@H](N)C(=O)Nc1ccnn1C1C[NH2+]C1 ZINC000725258737 538077914 /nfs/dbraw/zinc/07/79/14/538077914.db2.gz YLRAEVSTNUEUBH-JTQLQIEISA-N 1 3 249.318 0.259 10 30 BCEEHO N#Cc1cccc(NC(=N)NC(N)=[NH2+])c1 ZINC000020459109 181140364 /nfs/dbraw/zinc/14/03/64/181140364.db2.gz BKBSZRABIVSIQJ-UHFFFAOYSA-N 1 3 202.221 0.388 10 30 BCEEHO N#Cc1sc(NC(CN)C[NH3+])nc1Cl ZINC000306583015 360482081 /nfs/dbraw/zinc/48/20/81/360482081.db2.gz DRFQSCRTSIIVID-UHFFFAOYSA-N 1 3 231.712 0.366 10 30 BCEEHO [NH3+]CC#Cc1ccc(CN2CC[C@@H](O)C2)s1 ZINC000061711451 181345954 /nfs/dbraw/zinc/34/59/54/181345954.db2.gz NVQJRDUCPBPGIX-SNVBAGLBSA-N 1 3 236.340 0.625 10 30 BCEEHO N#Cc1ccc([C@@H]2CN(CC[NH3+])CCN2)cc1 ZINC000616633950 351115855 /nfs/dbraw/zinc/11/58/55/351115855.db2.gz HVLJDWMSPLBITG-ZDUSSCGKSA-N 1 3 230.315 0.463 10 30 BCEEHO CN1CC[C@H]2C[N@H+](CCS)C[C@@H]2C1 ZINC000307081393 351469913 /nfs/dbraw/zinc/46/99/13/351469913.db2.gz JHCBMMBQMDTKPX-UWVGGRQHSA-N 1 3 200.351 0.800 10 30 BCEEHO CN1CC[C@H]2C[N@@H+](CCS)C[C@@H]2C1 ZINC000307081393 351469916 /nfs/dbraw/zinc/46/99/16/351469916.db2.gz JHCBMMBQMDTKPX-UWVGGRQHSA-N 1 3 200.351 0.800 10 30 BCEEHO C[N@@H+]1CC[C@H]2CN(CCS)C[C@@H]2C1 ZINC000307081393 351469918 /nfs/dbraw/zinc/46/99/18/351469918.db2.gz JHCBMMBQMDTKPX-UWVGGRQHSA-N 1 3 200.351 0.800 10 30 BCEEHO C[N@H+]1CC[C@H]2CN(CCS)C[C@@H]2C1 ZINC000307081393 351469922 /nfs/dbraw/zinc/46/99/22/351469922.db2.gz JHCBMMBQMDTKPX-UWVGGRQHSA-N 1 3 200.351 0.800 10 30 BCEEHO C[C@H]1C[NH2+]CCN1Cc1cc(C#CCN)cs1 ZINC000725273921 538104867 /nfs/dbraw/zinc/10/48/67/538104867.db2.gz UWRGVOWHLQAFMT-NSHDSACASA-N 1 3 249.383 0.852 10 30 BCEEHO [NH3+]CC#Cc1ccccc1CN1CCC(O)CC1 ZINC000049608659 181346824 /nfs/dbraw/zinc/34/68/24/181346824.db2.gz NDBVUZIRHMJILE-UHFFFAOYSA-N 1 3 244.338 0.954 10 30 BCEEHO NCC#Cc1ccccc1C[N@@H+]1CCC[C@@H]1CO ZINC000049609754 181346636 /nfs/dbraw/zinc/34/66/36/181346636.db2.gz UUQWNTFMCGFIKT-OAHLLOKOSA-N 1 3 244.338 0.954 10 30 BCEEHO NCC#Cc1ccccc1C[N@H+]1CCC[C@@H]1CO ZINC000049609754 181346638 /nfs/dbraw/zinc/34/66/38/181346638.db2.gz UUQWNTFMCGFIKT-OAHLLOKOSA-N 1 3 244.338 0.954 10 30 BCEEHO CN1CCN(Cc2ccc(C#CC[NH3+])cc2)CC1 ZINC000049608409 173086737 /nfs/dbraw/zinc/08/67/37/173086737.db2.gz PFLXGQBJVZDGGU-UHFFFAOYSA-N 1 3 243.354 0.744 10 30 BCEEHO CN1[C@@H]2CC[C@H]1CC(C#N)(N1CCC[NH2+]CC1)C2 ZINC000037940347 173207103 /nfs/dbraw/zinc/20/71/03/173207103.db2.gz JSVOFTXWVAXHAY-PBWFPOADSA-N 1 3 248.374 0.801 10 30 BCEEHO CC(C#N)C(=O)N(C)C[C@@H]1CC[N@H+](C)C1 ZINC000070822781 343341334 /nfs/dbraw/zinc/34/13/34/343341334.db2.gz JXUWOOCWSPFEBI-NXEZZACHSA-N 1 3 209.293 0.556 10 30 BCEEHO CC(C#N)C(=O)N(C)C[C@@H]1CC[N@@H+](C)C1 ZINC000070822781 343341335 /nfs/dbraw/zinc/34/13/35/343341335.db2.gz JXUWOOCWSPFEBI-NXEZZACHSA-N 1 3 209.293 0.556 10 30 BCEEHO N#Cc1ccc([C@H]2CNCCN2CC[NH3+])cc1 ZINC000616636874 351129421 /nfs/dbraw/zinc/12/94/21/351129421.db2.gz QLFDZDGZTMXHHY-CYBMUJFWSA-N 1 3 230.315 0.463 10 30 BCEEHO CC(C#N)C(=O)N1C[C@H]2CCC[N@@H+]2C[C@@H]1C ZINC000227711007 134385047 /nfs/dbraw/zinc/38/50/47/134385047.db2.gz UTQMTHKATOBNRD-OUAUKWLOSA-N 1 3 221.304 0.841 10 30 BCEEHO CC(C#N)C(=O)N1C[C@H]2CCC[N@H+]2C[C@@H]1C ZINC000227711007 134385049 /nfs/dbraw/zinc/38/50/49/134385049.db2.gz UTQMTHKATOBNRD-OUAUKWLOSA-N 1 3 221.304 0.841 10 30 BCEEHO C#Cc1ccc(N2C(=[NH2+])NC(=N)NC2(C)C)cc1 ZINC000029219695 533342713 /nfs/dbraw/zinc/34/27/13/533342713.db2.gz PPEHVXAWWXYNIX-UHFFFAOYSA-N 1 3 241.298 0.853 10 30 BCEEHO CC(C#N)C(=O)N1C[C@@H](C)[C@@H]([NH+](C)C)C1 ZINC000228145034 134408803 /nfs/dbraw/zinc/40/88/03/134408803.db2.gz GAAAYBKAPPYUAK-BBBLOLIVSA-N 1 3 209.293 0.555 10 30 BCEEHO [NH3+]CC#Cc1cccc(CN2CCC(O)CC2)c1 ZINC000049608665 181346440 /nfs/dbraw/zinc/34/64/40/181346440.db2.gz YCBRLRBMUOJQPP-UHFFFAOYSA-N 1 3 244.338 0.954 10 30 BCEEHO C#CCNC(N[C@@H]1CN(C(C)C)C[C@H]1C)=[NH+]C ZINC000262001771 533141773 /nfs/dbraw/zinc/14/17/73/533141773.db2.gz UMQCMCLLEKGJQB-VXGBXAGGSA-N 1 3 236.363 0.513 10 30 BCEEHO CC(C#N)C(=O)N1C[C@H]([NH+](C)C)[C@@H](C)C1 ZINC000228145052 388770570 /nfs/dbraw/zinc/77/05/70/388770570.db2.gz GAAAYBKAPPYUAK-UTLUCORTSA-N 1 3 209.293 0.555 10 30 BCEEHO CN1CC[C@@H]2C[N@H+](CCS)C[C@H]2C1 ZINC000307081392 353053436 /nfs/dbraw/zinc/05/34/36/353053436.db2.gz JHCBMMBQMDTKPX-NXEZZACHSA-N 1 3 200.351 0.800 10 30 BCEEHO CN1CC[C@@H]2C[N@@H+](CCS)C[C@H]2C1 ZINC000307081392 353053438 /nfs/dbraw/zinc/05/34/38/353053438.db2.gz JHCBMMBQMDTKPX-NXEZZACHSA-N 1 3 200.351 0.800 10 30 BCEEHO C[N@@H+]1CC[C@@H]2CN(CCS)C[C@H]2C1 ZINC000307081392 353053441 /nfs/dbraw/zinc/05/34/41/353053441.db2.gz JHCBMMBQMDTKPX-NXEZZACHSA-N 1 3 200.351 0.800 10 30 BCEEHO C[N@H+]1CC[C@@H]2CN(CCS)C[C@H]2C1 ZINC000307081392 353053443 /nfs/dbraw/zinc/05/34/43/353053443.db2.gz JHCBMMBQMDTKPX-NXEZZACHSA-N 1 3 200.351 0.800 10 30 BCEEHO N#Cc1ccc(O[C@H]2C[C@H]([NH3+])C[C@@H]2N)cc1 ZINC000169324531 181129031 /nfs/dbraw/zinc/12/90/31/181129031.db2.gz RLIYCDOWAWVRBI-USWWRNFRSA-N 1 3 217.272 0.754 10 30 BCEEHO N#Cc1cccc(OC[C@H](O)CNCCC[NH3+])c1 ZINC000051356224 181143006 /nfs/dbraw/zinc/14/30/06/181143006.db2.gz GOTDVJGHWONKHI-GFCCVEGCSA-N 1 3 249.314 0.236 10 30 BCEEHO C#CC[NH2+]C[C@@H](C)N1CCN(CC2CC2)CC1 ZINC000053498562 166187952 /nfs/dbraw/zinc/18/79/52/166187952.db2.gz QDKJLEGBWLJTKP-CYBMUJFWSA-N 1 3 235.375 0.625 10 30 BCEEHO CC(C#N)C(=O)N1C[C@@H](C)[C@H]([NH+](C)C)C1 ZINC000227960856 134395532 /nfs/dbraw/zinc/39/55/32/134395532.db2.gz GAAAYBKAPPYUAK-OPRDCNLKSA-N 1 3 209.293 0.555 10 30 BCEEHO CNC(N[C@@H]1CCN(C2CCCC2)C1)=[NH+]C ZINC000107035207 134390018 /nfs/dbraw/zinc/39/00/18/134390018.db2.gz OVAZEAFLCXAFOR-SNVBAGLBSA-N 1 3 224.352 0.798 10 30 BCEEHO CC(C#N)C(=O)N(C)C[C@H]1CC[N@H+](C)C1 ZINC000070822793 343341364 /nfs/dbraw/zinc/34/13/64/343341364.db2.gz JXUWOOCWSPFEBI-ZJUUUORDSA-N 1 3 209.293 0.556 10 30 BCEEHO CC(C#N)C(=O)N(C)C[C@H]1CC[N@@H+](C)C1 ZINC000070822793 343341365 /nfs/dbraw/zinc/34/13/65/343341365.db2.gz JXUWOOCWSPFEBI-ZJUUUORDSA-N 1 3 209.293 0.556 10 30 BCEEHO CN1CC[C@@H]2C[N@H+](CCS)C[C@@H]2C1 ZINC000307081395 351469968 /nfs/dbraw/zinc/46/99/68/351469968.db2.gz JHCBMMBQMDTKPX-ZJUUUORDSA-N 1 3 200.351 0.800 10 30 BCEEHO CN1CC[C@@H]2C[N@@H+](CCS)C[C@@H]2C1 ZINC000307081395 351469971 /nfs/dbraw/zinc/46/99/71/351469971.db2.gz JHCBMMBQMDTKPX-ZJUUUORDSA-N 1 3 200.351 0.800 10 30 BCEEHO C[N@@H+]1CC[C@@H]2CN(CCS)C[C@@H]2C1 ZINC000307081395 351469974 /nfs/dbraw/zinc/46/99/74/351469974.db2.gz JHCBMMBQMDTKPX-ZJUUUORDSA-N 1 3 200.351 0.800 10 30 BCEEHO C[N@H+]1CC[C@@H]2CN(CCS)C[C@@H]2C1 ZINC000307081395 351469976 /nfs/dbraw/zinc/46/99/76/351469976.db2.gz JHCBMMBQMDTKPX-ZJUUUORDSA-N 1 3 200.351 0.800 10 30 BCEEHO [NH3+]CC#Cc1ccsc1CN1CC[C@@H](O)C1 ZINC000061711453 181348300 /nfs/dbraw/zinc/34/83/00/181348300.db2.gz ZVSDFKHNJUISHL-LLVKDONJSA-N 1 3 236.340 0.625 10 30 BCEEHO N=C(N)Nc1ncc(CSCC[NH3+])s1 ZINC000039395685 387493939 /nfs/dbraw/zinc/49/39/39/387493939.db2.gz TVCSZUNRQVBSKR-UHFFFAOYSA-N 1 3 231.350 0.240 10 30 BCEEHO CC(C#N)C(=O)N1C[C@@H]2CCC[N@@H+]2C[C@@H]1C ZINC000227711003 134384869 /nfs/dbraw/zinc/38/48/69/134384869.db2.gz UTQMTHKATOBNRD-VWYCJHECSA-N 1 3 221.304 0.841 10 30 BCEEHO CC(C#N)C(=O)N1C[C@@H]2CCC[N@H+]2C[C@@H]1C ZINC000227711003 134384870 /nfs/dbraw/zinc/38/48/70/134384870.db2.gz UTQMTHKATOBNRD-VWYCJHECSA-N 1 3 221.304 0.841 10 30 BCEEHO C#CC[C@H](N)C(=O)NCCC[NH+](CC)CC ZINC000083354150 166206587 /nfs/dbraw/zinc/20/65/87/166206587.db2.gz GBPFQJOGWJNCEW-NSHDSACASA-N 1 3 225.336 0.185 10 30 BCEEHO CN1CC[C@H]2C[N@H+](CCS)C[C@H]2C1 ZINC000307081394 351469866 /nfs/dbraw/zinc/46/98/66/351469866.db2.gz JHCBMMBQMDTKPX-VHSXEESVSA-N 1 3 200.351 0.800 10 30 BCEEHO CN1CC[C@H]2C[N@@H+](CCS)C[C@H]2C1 ZINC000307081394 351469869 /nfs/dbraw/zinc/46/98/69/351469869.db2.gz JHCBMMBQMDTKPX-VHSXEESVSA-N 1 3 200.351 0.800 10 30 BCEEHO C[N@@H+]1CC[C@H]2CN(CCS)C[C@H]2C1 ZINC000307081394 351469875 /nfs/dbraw/zinc/46/98/75/351469875.db2.gz JHCBMMBQMDTKPX-VHSXEESVSA-N 1 3 200.351 0.800 10 30 BCEEHO C[N@H+]1CC[C@H]2CN(CCS)C[C@H]2C1 ZINC000307081394 351469879 /nfs/dbraw/zinc/46/98/79/351469879.db2.gz JHCBMMBQMDTKPX-VHSXEESVSA-N 1 3 200.351 0.800 10 30 BCEEHO C[C@@H]1C[NH2+]CCN1Cc1cc(C#CCN)cs1 ZINC000725273920 538104990 /nfs/dbraw/zinc/10/49/90/538104990.db2.gz UWRGVOWHLQAFMT-LLVKDONJSA-N 1 3 249.383 0.852 10 30 BCEEHO CN(CC#CCN1CCCC1)C(=O)CCC[NH3+] ZINC000027853829 356674373 /nfs/dbraw/zinc/67/43/73/356674373.db2.gz JOOZBPJGFIAYGB-UHFFFAOYSA-N 1 3 237.347 0.283 10 30 BCEEHO COC[C@H](C)NCC#CC[NH2+][C@@H](C)COC ZINC000309570987 491151859 /nfs/dbraw/zinc/15/18/59/491151859.db2.gz NPZXSHLMKUQTID-RYUDHWBXSA-N 1 3 228.336 0.239 10 30 BCEEHO CCCN1CCC(C#N)(N2CC[NH2+]CC2)CC1 ZINC000019385677 169186888 /nfs/dbraw/zinc/18/68/88/169186888.db2.gz GKCDCAFQFQQXJQ-UHFFFAOYSA-N 1 3 236.363 0.660 10 30 BCEEHO CC(C#N)C(=O)N1C[C@H]2CCC[N@@H+]2C[C@H]1C ZINC000252662119 135094785 /nfs/dbraw/zinc/09/47/85/135094785.db2.gz UTQMTHKATOBNRD-GMTAPVOTSA-N 1 3 221.304 0.841 10 30 BCEEHO CC(C#N)C(=O)N1C[C@H]2CCC[N@H+]2C[C@H]1C ZINC000252662119 135094786 /nfs/dbraw/zinc/09/47/86/135094786.db2.gz UTQMTHKATOBNRD-GMTAPVOTSA-N 1 3 221.304 0.841 10 30 BCEEHO CNC(N[C@@H]1CN(C(C)C)C[C@@H]1C)=[NH+]C ZINC000261978894 135268619 /nfs/dbraw/zinc/26/86/19/135268619.db2.gz OJTHSJCWEZOFOM-VHSXEESVSA-N 1 3 212.341 0.510 10 30 BCEEHO CNC(=[NH2+])N[C@@H]1CCN(C2CCCC2)C1 ZINC000263192213 135338600 /nfs/dbraw/zinc/33/86/00/135338600.db2.gz YUNHOASVCAVMFT-SECBINFHSA-N 1 3 210.325 0.537 10 30 BCEEHO N#Cc1ccccc1[C@@H]1CNCCN1CC[NH3+] ZINC000616636974 351130592 /nfs/dbraw/zinc/13/05/92/351130592.db2.gz ZCIQMYXBXAMQKV-ZDUSSCGKSA-N 1 3 230.315 0.463 10 30 BCEEHO N#Cc1ccccc1[C@H]1CNCCN1CC[NH3+] ZINC000616637571 351134001 /nfs/dbraw/zinc/13/40/01/351134001.db2.gz ZCIQMYXBXAMQKV-CYBMUJFWSA-N 1 3 230.315 0.463 10 30 BCEEHO [NH3+]CC#Cc1ccc(CN2CC[C@H](O)C2)s1 ZINC000061711450 181345767 /nfs/dbraw/zinc/34/57/67/181345767.db2.gz NVQJRDUCPBPGIX-JTQLQIEISA-N 1 3 236.340 0.625 10 30 BCEEHO NCC#Cc1ccccc1C[N@@H+]1CCC[C@H]1CO ZINC000049609755 181346333 /nfs/dbraw/zinc/34/63/33/181346333.db2.gz UUQWNTFMCGFIKT-HNNXBMFYSA-N 1 3 244.338 0.954 10 30 BCEEHO NCC#Cc1ccccc1C[N@H+]1CCC[C@H]1CO ZINC000049609755 181346335 /nfs/dbraw/zinc/34/63/35/181346335.db2.gz UUQWNTFMCGFIKT-HNNXBMFYSA-N 1 3 244.338 0.954 10 30 BCEEHO [NH3+]CC#Cc1ccsc1CN1CC[C@H](O)C1 ZINC000061711452 181348683 /nfs/dbraw/zinc/34/86/83/181348683.db2.gz ZVSDFKHNJUISHL-NSHDSACASA-N 1 3 236.340 0.625 10 30 BCEEHO CC(C#N)C(=O)N(C)C[C@@H]1CC[N@H+](C)C1 ZINC000070822777 343341239 /nfs/dbraw/zinc/34/12/39/343341239.db2.gz JXUWOOCWSPFEBI-VHSXEESVSA-N 1 3 209.293 0.556 10 30 BCEEHO CC(C#N)C(=O)N(C)C[C@@H]1CC[N@@H+](C)C1 ZINC000070822777 343341240 /nfs/dbraw/zinc/34/12/40/343341240.db2.gz JXUWOOCWSPFEBI-VHSXEESVSA-N 1 3 209.293 0.556 10 30 BCEEHO C=CCC[C@@H](N)C(=O)Nc1ccnn1C1C[NH2+]C1 ZINC000725258738 538077578 /nfs/dbraw/zinc/07/75/78/538077578.db2.gz YLRAEVSTNUEUBH-SNVBAGLBSA-N 1 3 249.318 0.259 10 30 BCEEHO N#Cc1cccc(OC[C@@H](O)CNCCC[NH3+])c1 ZINC000051356225 181142463 /nfs/dbraw/zinc/14/24/63/181142463.db2.gz GOTDVJGHWONKHI-LBPRGKRZSA-N 1 3 249.314 0.236 10 30 BCEEHO N=C(N)NN=C1CCc2c1cccc2C(N)=[NH2+] ZINC000100023874 181187831 /nfs/dbraw/zinc/18/78/31/181187831.db2.gz CYPGNVSXMAUSJY-CXUHLZMHSA-N 1 3 230.275 0.104 10 30 investigational BCEEHO [NH3+]CC#Cc1ccccc1CN(CCO)C1CC1 ZINC000042480670 181345700 /nfs/dbraw/zinc/34/57/00/181345700.db2.gz FRLPMZJCELQQCI-UHFFFAOYSA-N 1 3 244.338 0.954 10 30 BCEEHO [NH3+]CC#Cc1csc(CN2CC[C@H](O)C2)c1 ZINC000061711448 181348691 /nfs/dbraw/zinc/34/86/91/181348691.db2.gz UFUWCVWHDAHDGI-NSHDSACASA-N 1 3 236.340 0.625 10 30 BCEEHO N=C(N)NN=C1CCc2c1cccc2C(N)=[NH2+] ZINC000255003859 526817441 /nfs/dbraw/zinc/81/74/41/526817441.db2.gz CYPGNVSXMAUSJY-UHFFFAOYSA-N 1 3 230.275 0.104 10 30 in-vitro BCEEHO