smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)N[C@@H]1CC[NH2+]C1 ZINC000419883266 420905955 /nfs/dbraw/zinc/90/59/55/420905955.db2.gz MSNMACZXVVPIAM-MRXNPFEDSA-N 1 3 343.431 -0.073 20 30 EBEDHO C#CCN(CN1C(=O)NC2(CCN(C)CC2)C1=O)C1CC[NH+](C)CC1 ZINC000902538680 582802599 /nfs/dbraw/zinc/80/25/99/582802599.db2.gz UIXQFYRRZLWFCK-UHFFFAOYSA-N 1 3 347.463 -0.011 20 30 EBEDHO C#CC[N@@H+](C)CCCNC(=O)N(CCN(C)C)CC(=O)N(C)C ZINC000854094537 584234495 /nfs/dbraw/zinc/23/44/95/584234495.db2.gz UWXWVWYUQTUAIQ-UHFFFAOYSA-N 1 3 325.457 -0.397 20 30 EBEDHO C#CC[N@H+](C)CCCNC(=O)N(CCN(C)C)CC(=O)N(C)C ZINC000854094537 584234498 /nfs/dbraw/zinc/23/44/98/584234498.db2.gz UWXWVWYUQTUAIQ-UHFFFAOYSA-N 1 3 325.457 -0.397 20 30 EBEDHO C=C(C[NH+](C)C)C(=O)N[C@@H]1CC(=O)N(CCN(C)CCOC)C1 ZINC000868389278 584427631 /nfs/dbraw/zinc/42/76/31/584427631.db2.gz OWXPLXSIHIINSU-CQSZACIVSA-N 1 3 326.441 -0.601 20 30 EBEDHO C#CCN1CCC(C(=O)NC2CN(C(=O)[C@@H]3CC[N@H+](C)[C@@H]3C)C2)CC1 ZINC000993858895 725954797 /nfs/dbraw/zinc/95/47/97/725954797.db2.gz IUOFHMMSSLEKBC-RHSMWYFYSA-N 1 3 346.475 -0.001 20 30 EBEDHO C#CCN1CCC(C(=O)NC2CN(C(=O)[C@@H]3CC[N@@H+](C)[C@@H]3C)C2)CC1 ZINC000993858895 725954801 /nfs/dbraw/zinc/95/48/01/725954801.db2.gz IUOFHMMSSLEKBC-RHSMWYFYSA-N 1 3 346.475 -0.001 20 30 EBEDHO C#CCN1CC[C@@H](N2CCN(C(=O)COC3CC[NH+](C)CC3)CC2)C1 ZINC001046075489 733850449 /nfs/dbraw/zinc/85/04/49/733850449.db2.gz UTXSGQPANZWMEE-QGZVFWFLSA-N 1 3 348.491 -0.051 20 30 EBEDHO C=C(C)CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)[C@H]2CN3CC4CC3(C4)CO2)C1 ZINC001077417915 742964662 /nfs/dbraw/zinc/96/46/62/742964662.db2.gz DLUQLUJOVRNHBY-DSZOFWSKSA-N 1 3 335.448 -0.023 20 30 EBEDHO C=C(C)CC[N@H+]1C[C@@H](O)[C@H](NC(=O)[C@H]2CN3CC4CC3(C4)CO2)C1 ZINC001077417915 742964666 /nfs/dbraw/zinc/96/46/66/742964666.db2.gz DLUQLUJOVRNHBY-DSZOFWSKSA-N 1 3 335.448 -0.023 20 30 EBEDHO C#CCN1CCC(C(=O)N[C@H]2C[C@H]([NH2+]CC(N)=O)C23CCC3)CC1 ZINC001078818674 743739632 /nfs/dbraw/zinc/73/96/32/743739632.db2.gz BANFHPMXFVHHKG-GJZGRUSLSA-N 1 3 332.448 -0.166 20 30 EBEDHO COCC#CC[NH2+][C@@H]1CN(C(=O)[C@H]2CN3CC4CC3(C4)CO2)C[C@H]1C ZINC001215184561 810312354 /nfs/dbraw/zinc/31/23/54/810312354.db2.gz JMPPGNVLPZJHEM-QCZOYZIOSA-N 1 3 347.459 -0.064 20 30 EBEDHO C#CCNC(=O)[C@H](C)N[C@@H]1CN(C(=O)C2(C[NH+](C)C)CC2)C[C@H]1C ZINC001215413484 810327718 /nfs/dbraw/zinc/32/77/18/810327718.db2.gz GYKNFIDHUSSLIS-QLFBSQMISA-N 1 3 334.464 -0.097 20 30 EBEDHO C#CCNC(=O)[C@@H](C)N[C@@H]1CN(C(=O)C2CC[NH+](C)CC2)C[C@H]1C ZINC001215453509 810329796 /nfs/dbraw/zinc/32/97/96/810329796.db2.gz FYZPKJHURDDIDH-IIAWOOMASA-N 1 3 334.464 -0.097 20 30 EBEDHO CN(C)[C@@H](C(=O)N[C@@H]1CCCC[C@H]1[NH2+]CC(=O)NCC#N)C1CC1 ZINC001226790504 811884532 /nfs/dbraw/zinc/88/45/32/811884532.db2.gz DFGTWOWWYPPTCK-IIAWOOMASA-N 1 3 335.452 -0.017 20 30 EBEDHO C=CCNC(=O)NC(=O)C[NH2+][C@H]1CCN(C(=O)[C@@H]2CCCN2C)C1 ZINC001265422659 813321857 /nfs/dbraw/zinc/32/18/57/813321857.db2.gz VJMRQRJAJHDXHE-STQMWFEESA-N 1 3 337.424 -0.717 20 30 EBEDHO C#CCN1CCC(C(=O)N2CC[C@H]([NH2+][C@@H](C)C(=O)NC(N)=O)C2)CC1 ZINC001265460040 813327974 /nfs/dbraw/zinc/32/79/74/813327974.db2.gz WUDVOMWICJVEMZ-JSGCOSHPSA-N 1 3 349.435 -0.895 20 30 EBEDHO C#CCN1CCC(C(=O)N[C@H]2C[C@@H]([NH2+][C@@H](C)C(=O)NC(N)=O)C2)CC1 ZINC001266732045 813655189 /nfs/dbraw/zinc/65/51/89/813655189.db2.gz AABROOKQWOGRMJ-FPMFFAJLSA-N 1 3 349.435 -0.848 20 30 EBEDHO C#CCN1CCC(C(=O)N[C@H](C)C[NH2+][C@H](C)C(=O)NC(N)=O)CC1 ZINC001268673624 814347418 /nfs/dbraw/zinc/34/74/18/814347418.db2.gz ISOYJHCAUQAXLB-VXGBXAGGSA-N 1 3 337.424 -0.991 20 30 EBEDHO C#CCN1CCC(C(=O)N[C@@H]2C[N@@H+](CC[C@H]3CCOC3)C[C@@H]2O)CC1 ZINC001084090304 815827533 /nfs/dbraw/zinc/82/75/33/815827533.db2.gz UBXUOERZWWYUHU-JQHSSLGASA-N 1 3 349.475 -0.081 20 30 EBEDHO C#CCN1CCC(C(=O)N[C@@H]2C[N@H+](CC[C@H]3CCOC3)C[C@@H]2O)CC1 ZINC001084090304 815827541 /nfs/dbraw/zinc/82/75/41/815827541.db2.gz UBXUOERZWWYUHU-JQHSSLGASA-N 1 3 349.475 -0.081 20 30 EBEDHO COCC#CC[NH2+]C[C@H](O)CNC(=O)[C@H](C)N1CCCCCC1 ZINC001272536674 816464569 /nfs/dbraw/zinc/46/45/69/816464569.db2.gz JBANRLCQBHFYGY-HOTGVXAUSA-N 1 3 325.453 -0.033 20 30 EBEDHO C#CCNC(=O)[C@H](C)NC/C=C/CNC(=O)[C@@H]1C[NH+]2CCC1CC2 ZINC001274034031 816845286 /nfs/dbraw/zinc/84/52/86/816845286.db2.gz BLYMMXMJCJWLTI-WIJLQKJISA-N 1 3 332.448 -0.272 20 30 EBEDHO C=CCOC[C@H](O)CN1CC[C@@]2(C1)CN(CC[NH+](C)C)C(=O)CO2 ZINC001274605659 817034479 /nfs/dbraw/zinc/03/44/79/817034479.db2.gz PXTBFOPRXQLHAH-NVXWUHKLSA-N 1 3 341.452 -0.585 20 30 EBEDHO C#CCCN1CC[C@@H](NC(=O)c2ccn(CC[NH+](C)C)n2)[C@H](O)C1 ZINC001090272099 817214075 /nfs/dbraw/zinc/21/40/75/817214075.db2.gz MEOQJTOTDWBXDD-GDBMZVCRSA-N 1 3 333.436 -0.367 20 30 EBEDHO C[C@@H]([NH2+]CC(=O)NCC#N)[C@@H]1CCN(C(=O)C2(N(C)C)CCC2)C1 ZINC001279007362 817900956 /nfs/dbraw/zinc/90/09/56/817900956.db2.gz YSLUKDZWHMDSLK-ZIAGYGMSSA-N 1 3 335.452 -0.063 20 30 EBEDHO CC(C)N(C)CC(=O)NC1(C[NH2+]CC(=O)NCC#N)CCOCC1 ZINC001281284792 818135930 /nfs/dbraw/zinc/13/59/30/818135930.db2.gz JOJGLZKHWNFIKE-UHFFFAOYSA-N 1 3 339.440 -0.779 20 30 EBEDHO CN(C)[C@@H](C(=O)NC1CC2(C1)CC([NH2+]CC(=O)NCC#N)C2)C1CC1 ZINC001121247021 827329462 /nfs/dbraw/zinc/32/94/62/827329462.db2.gz VIUPIBQPEYMTBC-PWSPWJLVSA-N 1 3 347.463 -0.017 20 30 EBEDHO C#CCNC(=O)C[NH2+]C[C@]1(C)CN(C(=O)Cc2c[nH]cn2)C[C@H]1C ZINC001182740899 833255110 /nfs/dbraw/zinc/25/51/10/833255110.db2.gz HIYRNJYYSNUESP-CXAGYDPISA-N 1 3 331.420 -0.224 20 30 EBEDHO C=CCN1CC[C@@H](NCCNC(=O)[C@@H]2C[N@@H+]3CC4CC3(C4)CO2)C1=O ZINC001131520411 829153141 /nfs/dbraw/zinc/15/31/41/829153141.db2.gz XSIRAUCOWYXCDU-DGSCNEQVSA-N 1 3 348.447 -0.658 20 30 EBEDHO C=CCN1CC[C@@H](NCCNC(=O)[C@@H]2C[N@H+]3CC4CC3(C4)CO2)C1=O ZINC001131520411 829153143 /nfs/dbraw/zinc/15/31/43/829153143.db2.gz XSIRAUCOWYXCDU-DGSCNEQVSA-N 1 3 348.447 -0.658 20 30 EBEDHO COCC#CCN[C@@H]1CCN(C(=O)c2cnn(CC[NH+](C)C)c2)C1 ZINC001186234015 833392802 /nfs/dbraw/zinc/39/28/02/833392802.db2.gz BOTAWBFECZEJFR-MRXNPFEDSA-N 1 3 333.436 -0.101 20 30 EBEDHO C=CCNC(=O)NC(=O)[C@@H](C)NCCNC(=O)C1(C[NH+](C)C)CC1 ZINC001132997149 829569120 /nfs/dbraw/zinc/56/91/20/829569120.db2.gz CTOVXDZGJWMRMB-GFCCVEGCSA-N 1 3 339.440 -0.566 20 30 EBEDHO C=CCNC(=O)NC(=O)[C@@H](C)NCCNC(=O)C1CC[NH+](C)CC1 ZINC001133285792 829615100 /nfs/dbraw/zinc/61/51/00/829615100.db2.gz IWNRGSLFYAQYHP-GFCCVEGCSA-N 1 3 339.440 -0.566 20 30 EBEDHO C=CCNC(=O)NC(=O)CNCCNC(=O)C[N@H+]1CC[C@@H](C)C1 ZINC001133845304 829684972 /nfs/dbraw/zinc/68/49/72/829684972.db2.gz AUGOJEQHTJIMJD-GFCCVEGCSA-N 1 3 325.413 -0.954 20 30 EBEDHO C=CCNC(=O)NC(=O)CNCCNC(=O)C[N@@H+]1CC[C@@H](C)C1 ZINC001133845304 829684975 /nfs/dbraw/zinc/68/49/75/829684975.db2.gz AUGOJEQHTJIMJD-GFCCVEGCSA-N 1 3 325.413 -0.954 20 30 EBEDHO C#CCN1CCC(C(=O)N[C@@H]2C[N@H+](C[C@@H](O)COC)C[C@H]2C)CC1 ZINC001211306485 837425660 /nfs/dbraw/zinc/42/56/60/837425660.db2.gz CJXSWBOWFDBUKG-DJIMGWMZSA-N 1 3 337.464 -0.225 20 30 EBEDHO C#CCN1CCC(C(=O)N[C@@H]2C[N@@H+](C[C@@H](O)COC)C[C@H]2C)CC1 ZINC001211306485 837425664 /nfs/dbraw/zinc/42/56/64/837425664.db2.gz CJXSWBOWFDBUKG-DJIMGWMZSA-N 1 3 337.464 -0.225 20 30 EBEDHO C#CC(=O)N([C@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001143915674 830157098 /nfs/dbraw/zinc/15/70/98/830157098.db2.gz HTZIONGLKJSYQE-UNPMEBSKSA-N 1 3 341.452 -0.085 20 30 EBEDHO C=CCNC(=O)NC(=O)CNCCNC(=O)CC[N@@H+](C)CCC ZINC001148570380 830509557 /nfs/dbraw/zinc/50/95/57/830509557.db2.gz CDRUJBFQDFXVBH-UHFFFAOYSA-N 1 3 327.429 -0.564 20 30 EBEDHO C=CCNC(=O)NC(=O)CNCCNC(=O)CC[N@H+](C)CCC ZINC001148570380 830509565 /nfs/dbraw/zinc/50/95/65/830509565.db2.gz CDRUJBFQDFXVBH-UHFFFAOYSA-N 1 3 327.429 -0.564 20 30 EBEDHO C=CCNC(=O)NC(=O)[C@H](C)[NH2+]CCNC(=O)CN(C)CCC ZINC001148655320 830525060 /nfs/dbraw/zinc/52/50/60/830525060.db2.gz MDUMIJXIEGHAPJ-LBPRGKRZSA-N 1 3 327.429 -0.566 20 30 EBEDHO C=CCNC(=O)NC(=O)C[NH2+]CCCNC(=O)[C@H]1CCCN1C ZINC001155791302 831430363 /nfs/dbraw/zinc/43/03/63/831430363.db2.gz VQQYPLZYMXVBPZ-GFCCVEGCSA-N 1 3 325.413 -0.812 20 30 EBEDHO CS(=O)(=O)O[C@H]1CN[C@H](C(=O)N2C[C@H](CF)[C@H](C3([NH3+])CC3)C2)C1 ZINC001158576260 831666720 /nfs/dbraw/zinc/66/67/20/831666720.db2.gz AXWBTLIRGHCUMB-QCNOEVLYSA-N 1 3 349.428 -0.772 20 30 EBEDHO C=CCOC(=O)N[C@@H]1CCCN(C(=O)[C@@H](N)CSCC[NH3+])C1 ZINC001161537135 831970372 /nfs/dbraw/zinc/97/03/72/831970372.db2.gz QUVZXOVNBHFNQH-NEPJUHHUSA-N 1 3 330.454 -0.091 20 30 EBEDHO C#CCNC(=O)[C@H](C)[NH2+]CCCNC(=O)[C@@H]1CN2CC3CC2(C3)CO1 ZINC001162872163 832068734 /nfs/dbraw/zinc/06/87/34/832068734.db2.gz IOBMTXTXBCCBQC-CQDIZWNASA-N 1 3 348.447 -0.917 20 30 EBEDHO CN(C)[C@@H](C(=O)NCCC1(C[NH2+]CC(=O)NCC#N)CC1)C1CC1 ZINC001165485244 832223586 /nfs/dbraw/zinc/22/35/86/832223586.db2.gz QFLHAYKGSSUYCC-OAHLLOKOSA-N 1 3 335.452 -0.158 20 30 EBEDHO C=CCNC(=O)NC(=O)[C@H](C)[NH2+]CCCNC(=O)CN(C)CCC ZINC001171770697 832575774 /nfs/dbraw/zinc/57/57/74/832575774.db2.gz XZCQYDWJTSUBPG-ZDUSSCGKSA-N 1 3 341.456 -0.176 20 30 EBEDHO C#CCN1CCC(C(=O)NCCC[NH2+]CCN2CCNC2=O)CC1 ZINC001176926857 832712124 /nfs/dbraw/zinc/71/21/24/832712124.db2.gz XXPXIEPZIAQMJK-UHFFFAOYSA-N 1 3 335.452 -0.547 20 30 EBEDHO C=CCNC(=O)[C@@H](C)N[C@@H]1CCN(C(=O)COCC[NH+](C)C)C1 ZINC001187107080 833901616 /nfs/dbraw/zinc/90/16/16/833901616.db2.gz UKAWANVNRNNULY-ZIAGYGMSSA-N 1 3 326.441 -0.554 20 30 EBEDHO C#CCN1CCC(C(=O)N2CC[C@@H]([NH2+][C@H](C)C(=O)NC(N)=O)C2)CC1 ZINC001188118476 834007533 /nfs/dbraw/zinc/00/75/33/834007533.db2.gz WUDVOMWICJVEMZ-TZMCWYRMSA-N 1 3 349.435 -0.895 20 30 EBEDHO C#CCN1CCC(C(=O)N2CC[C@H]([N@H+](C)CCOCCO)C2)CC1 ZINC001194247289 835058944 /nfs/dbraw/zinc/05/89/44/835058944.db2.gz VVBOKYWBZIUGDK-KRWDZBQOSA-N 1 3 337.464 -0.127 20 30 EBEDHO C#CCN1CCC(C(=O)N2CC[C@H]([N@@H+](C)CCOCCO)C2)CC1 ZINC001194247289 835058957 /nfs/dbraw/zinc/05/89/57/835058957.db2.gz VVBOKYWBZIUGDK-KRWDZBQOSA-N 1 3 337.464 -0.127 20 30 EBEDHO C=CCNC(=O)CNC[C@@H]1CN(C(=O)CC[N@@H+](C)CC)CCCO1 ZINC001201800261 836193401 /nfs/dbraw/zinc/19/34/01/836193401.db2.gz IEHFYAVCLIKTQP-OAHLLOKOSA-N 1 3 340.468 -0.163 20 30 EBEDHO C=CCNC(=O)CNC[C@@H]1CN(C(=O)CC[N@H+](C)CC)CCCO1 ZINC001201800261 836193405 /nfs/dbraw/zinc/19/34/05/836193405.db2.gz IEHFYAVCLIKTQP-OAHLLOKOSA-N 1 3 340.468 -0.163 20 30 EBEDHO CC[N@H+](C)CCC(=O)N1CCCO[C@@H](CNCC(=O)NCC#N)C1 ZINC001201801194 836194521 /nfs/dbraw/zinc/19/45/21/836194521.db2.gz UUNCBGXWXJVHPC-AWEZNQCLSA-N 1 3 339.440 -0.825 20 30 EBEDHO CC[N@@H+](C)CCC(=O)N1CCCO[C@@H](CNCC(=O)NCC#N)C1 ZINC001201801194 836194525 /nfs/dbraw/zinc/19/45/25/836194525.db2.gz UUNCBGXWXJVHPC-AWEZNQCLSA-N 1 3 339.440 -0.825 20 30 EBEDHO CC(C)N(C)CC(=O)N[C@@H]1C[C@@H]([NH2+]CC(=O)NCC#N)C12CCC2 ZINC001203794211 836478378 /nfs/dbraw/zinc/47/83/78/836478378.db2.gz VNJHVOSZUUHQAC-ZIAGYGMSSA-N 1 3 335.452 -0.017 20 30 EBEDHO C#CCNC(=O)CN[C@@H]1CCCN(C(=O)[C@@H]2C[NH+]3CCC2CC3)C1 ZINC001208057541 836938406 /nfs/dbraw/zinc/93/84/06/836938406.db2.gz YQXGOTYWEWJUEP-HZPDHXFCSA-N 1 3 332.448 -0.342 20 30 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C#CCN1CCC(C(=O)NCC[NH2+]C[C@@H](C)CS(C)(=O)=O)CC1 ZINC001152329759 831151956 /nfs/dbraw/zinc/15/19/56/831151956.db2.gz ANXDQINOQNOMDB-CQSZACIVSA-N 1 3 343.493 -0.282 20 30 EBEDHO C=CCNC(=O)NC(=O)C[NH2+]CCCNC(=O)[C@H](C(C)C)N(C)C ZINC001160427141 831848492 /nfs/dbraw/zinc/84/84/92/831848492.db2.gz NSGKIGCJTOHGRD-AWEZNQCLSA-N 1 3 341.456 -0.320 20 30 EBEDHO N#C[C@H]1CN(C(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCC[NH3+])CCO1 ZINC001160878587 831902922 /nfs/dbraw/zinc/90/29/22/831902922.db2.gz LJVPNOYGNZEABT-IHRRRGAJSA-N 1 3 337.424 -0.815 20 30 EBEDHO C[C@H]1CCCN1CC(=O)NCCC1(C[NH2+]CC(=O)NCC#N)CC1 ZINC001167225400 832318251 /nfs/dbraw/zinc/31/82/51/832318251.db2.gz UIFYVVALMOMHHN-AWEZNQCLSA-N 1 3 335.452 -0.013 20 30 EBEDHO C#CCNC(=O)[C@H](C)[NH2+][C@@H]1CCN(C(=O)C2CCN(CC#C)CC2)C1 ZINC001188118060 834006874 /nfs/dbraw/zinc/00/68/74/834006874.db2.gz FHQUCBGFJXEAER-DOTOQJQBSA-N 1 3 344.459 -0.340 20 30 EBEDHO C#CCN1CCC(C(=O)N2CC[C@H]3C[N@@H+](C[C@@H](O)COC)C[C@H]32)CC1 ZINC001190318026 834255939 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EBEDHO C=CCNC(=O)CN[C@H]1CCCN(C(=O)COCC[NH+](C)C)C1 ZINC001210678376 837319407 /nfs/dbraw/zinc/31/94/07/837319407.db2.gz SXBRGKNBEUYENY-AWEZNQCLSA-N 1 3 326.441 -0.553 20 30 EBEDHO N#CCNC(=O)CNC[C@H](NC(=O)[C@H]1C[NH+]2CCC1CC2)C1CC1 ZINC001323001608 839318114 /nfs/dbraw/zinc/31/81/14/839318114.db2.gz YWQQJIAFOIIKIP-GJZGRUSLSA-N 1 3 333.436 -0.548 20 30 EBEDHO C#CCNC(=O)C[NH2+]C[C@H](C)CNC(=O)C1CCN(CC#C)CC1 ZINC001482172544 1126090293 /nfs/dbraw/zinc/09/02/93/1126090293.db2.gz WOPWZAMPXJDHRK-HNNXBMFYSA-N 1 3 332.448 -0.577 20 30 EBEDHO C=CCNC(=O)CNC[C@H](O)CNC(=O)C12CCC[NH+](CCC1)C2 ZINC001482742150 1126274049 /nfs/dbraw/zinc/27/40/49/1126274049.db2.gz PNJQXXSPKJROIS-AWEZNQCLSA-N 1 3 338.452 -0.769 20 30 EBEDHO C#CCN1CCC(C(=O)N(C)CC[NH2+]CCCS(C)(=O)=O)CC1 ZINC001691623490 1126326520 /nfs/dbraw/zinc/32/65/20/1126326520.db2.gz YKQSQZUNBVADCB-UHFFFAOYSA-N 1 3 343.493 -0.186 20 30 EBEDHO C=CCNC(=O)CN[C@@H](C)[C@H]1CN(C(=O)CC[NH+](C)C)CCO1 ZINC001485643598 1126786502 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FLYWAKKTOTXJSC-INIZCTEOSA-N 1 3 337.464 -0.127 20 30 EBEDHO C#CCN1CCC(C(=O)N(C)C2CC([NH2+]CC(=O)NCC#N)C2)CC1 ZINC001284818260 819360243 /nfs/dbraw/zinc/36/02/43/819360243.db2.gz BTGCIMMRZXUMKZ-UHFFFAOYSA-N 1 3 345.447 -0.450 20 30 EBEDHO C#CCNC(=O)CN[C@H](C)CNC(=O)C1CC[NH+](CC2CC2)CC1 ZINC001317277620 822058501 /nfs/dbraw/zinc/05/85/01/822058501.db2.gz VTTDEMWEYMRKAR-CQSZACIVSA-N 1 3 334.464 -0.048 20 30 EBEDHO C[C@@H](CNC(=O)C1CC[NH+](CC2CC2)CC1)NCC(=O)NCC#N ZINC001317276385 822058875 /nfs/dbraw/zinc/05/88/75/822058875.db2.gz PMLNHYDYRBTVSG-ZDUSSCGKSA-N 1 3 335.452 -0.158 20 30 EBEDHO C#CCN1CCC(C(=O)NCC[C@H](C)[NH2+]CC(=O)NCC#N)CC1 ZINC001317415955 822104095 /nfs/dbraw/zinc/10/40/95/822104095.db2.gz PXFCNOGPVBIUPY-AWEZNQCLSA-N 1 3 333.436 -0.544 20 30 EBEDHO C#CCNC(=O)C[NH2+]C[C@@H]1CN(C(=O)C2(N(C)C)CCC2)C[C@H]1C ZINC001106244302 822236880 /nfs/dbraw/zinc/23/68/80/822236880.db2.gz IRPKXXNFMCPMMW-HUUCEWRRSA-N 1 3 334.464 -0.096 20 30 EBEDHO C[C@@H]1CN(C(=O)[C@H](C2CC2)N(C)C)C[C@H]1C[NH2+]CC(=O)NCC#N ZINC001106249999 822237925 /nfs/dbraw/zinc/23/79/25/822237925.db2.gz VJRDIIRVSOPTBY-XPKDYRNWSA-N 1 3 335.452 -0.350 20 30 EBEDHO C#CCC[NH2+][C@@H]1CN(C(=O)[C@@H](C2CC2)N(C)C)C[C@@H]1n1ccnn1 ZINC001129891971 828689509 /nfs/dbraw/zinc/68/95/09/828689509.db2.gz AYKRIZADQKSOIN-OWCLPIDISA-N 1 3 330.436 -0.017 20 30 EBEDHO C=CCOCCN[C@@H]1CN(C(=O)CC[NH+](C)C)C[C@@H]1n1ccnn1 ZINC001129992311 828710572 /nfs/dbraw/zinc/71/05/72/828710572.db2.gz YBGNYADBPHXFTH-CABCVRRESA-N 1 3 336.440 -0.226 20 30 EBEDHO C=CCNC(=O)NC(=O)CNCCNC(=O)C(C)(C)[N@@H+](C)CC ZINC001130419153 828827144 /nfs/dbraw/zinc/82/71/44/828827144.db2.gz MYFLAGNIKFWEFI-UHFFFAOYSA-N 1 3 327.429 -0.566 20 30 EBEDHO C=CCNC(=O)NC(=O)CNCCNC(=O)C(C)(C)[N@H+](C)CC ZINC001130419153 828827150 /nfs/dbraw/zinc/82/71/50/828827150.db2.gz MYFLAGNIKFWEFI-UHFFFAOYSA-N 1 3 327.429 -0.566 20 30 EBEDHO C[C@@H]1CCN(CC(=O)NC2CC3(C2)CC([NH2+]CC(=O)NCC#N)C3)C1 ZINC001121774064 827446737 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