smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCN1CCC[C@H](C(=O)NCC[NH3+])C1 ZINC000063179719 350575199 /nfs/dbraw/zinc/57/51/99/350575199.db2.gz BIWIISMQMKCRQZ-JTQLQIEISA-N 1 3 211.309 -0.041 20 30 BBEDHO C=CCN1CCC[C@@H](C(=O)NCC[NH3+])C1 ZINC000063179722 350575402 /nfs/dbraw/zinc/57/54/02/350575402.db2.gz BIWIISMQMKCRQZ-SNVBAGLBSA-N 1 3 211.309 -0.041 20 30 BBEDHO CC(C)NC(=[NH2+])NCCN1CCCN(C)CC1 ZINC000104175068 592603286 /nfs/dbraw/zinc/60/32/86/592603286.db2.gz VCCQUBXDMSFVRC-UHFFFAOYSA-N 1 3 241.383 -0.063 20 30 BBEDHO CN(C)CCOc1cc(CNC(N)=[NH2+])ccn1 ZINC000134475912 345413555 /nfs/dbraw/zinc/41/35/55/345413555.db2.gz JVVGJVOTTFOFJE-UHFFFAOYSA-N 1 3 237.307 -0.205 20 30 BBEDHO COCCN(C)CCCNC(=[NH2+])N(C)C ZINC000170905604 633176459 /nfs/dbraw/zinc/17/64/59/633176459.db2.gz KOJWQQRHCMNZEW-UHFFFAOYSA-N 1 3 216.329 -0.169 20 30 BBEDHO CCN1CCC[C@@H]1CNC(=[NH2+])NCC(=O)NC ZINC000170907106 633176685 /nfs/dbraw/zinc/17/66/85/633176685.db2.gz YUOCJSWTLXVXNG-SECBINFHSA-N 1 3 241.339 -0.879 20 30 BBEDHO CCN1CCC[C@H]1CNC(=[NH2+])NCC(=O)NC ZINC000170907110 633177078 /nfs/dbraw/zinc/17/70/78/633177078.db2.gz YUOCJSWTLXVXNG-VIFPVBQESA-N 1 3 241.339 -0.879 20 30 BBEDHO [NH2+]=C(NC[C@H]1CN2CCC[C@@H]2CO1)NC1CC1 ZINC000211430373 134239136 /nfs/dbraw/zinc/23/91/36/134239136.db2.gz HVBDGFPKGVLCJU-MNOVXSKESA-N 1 3 238.335 -0.084 20 30 BBEDHO [NH2+]=C(NC[C@H]1CN2CCC[C@H]2CO1)NC1CC1 ZINC000211430449 357177796 /nfs/dbraw/zinc/17/77/96/357177796.db2.gz HVBDGFPKGVLCJU-QWRGUYRKSA-N 1 3 238.335 -0.084 20 30 BBEDHO C=CCN1CCC(NC(=O)C[NH2+]C)CC1 ZINC000261546019 135238806 /nfs/dbraw/zinc/23/88/06/135238806.db2.gz KOGCURXZKNLRLS-UHFFFAOYSA-N 1 3 211.309 -0.028 20 30 BBEDHO C=CCNC(=[NH2+])NCCN1CCCN(C)CC1 ZINC000262017975 534844817 /nfs/dbraw/zinc/84/48/17/534844817.db2.gz YFIDUXKOCKCVJO-UHFFFAOYSA-N 1 3 239.367 -0.286 20 30 BBEDHO C[C@@H]1C[NH+]=C(NCCN2CCCN(C)CC2)N1 ZINC000262063819 135276629 /nfs/dbraw/zinc/27/66/29/135276629.db2.gz ALTAONGROAHGFR-LLVKDONJSA-N 1 3 239.367 -0.439 20 30 BBEDHO C[C@H]1C[NH+]=C(NCCN2CCCN(C)CC2)N1 ZINC000262063835 135276931 /nfs/dbraw/zinc/27/69/31/135276931.db2.gz ALTAONGROAHGFR-NSHDSACASA-N 1 3 239.367 -0.439 20 30 BBEDHO C=CCNC(=[NH2+])NC[C@@]1(O)CCN(C)C1 ZINC000262250238 135288443 /nfs/dbraw/zinc/28/84/43/135288443.db2.gz BVCOHDGXYSFKNN-JTQLQIEISA-N 1 3 212.297 -0.857 20 30 BBEDHO C=CCNC(=[NH2+])NC[C@]1(O)CCN(C)C1 ZINC000262250240 135288323 /nfs/dbraw/zinc/28/83/23/135288323.db2.gz BVCOHDGXYSFKNN-SNVBAGLBSA-N 1 3 212.297 -0.857 20 30 BBEDHO CN(C)C(=[NH+]C[C@]1(O)CCN(C)C1)N(C)C ZINC000262256136 135288436 /nfs/dbraw/zinc/28/84/36/135288436.db2.gz CUURQAWFMOYSLT-LLVKDONJSA-N 1 3 228.340 -0.468 20 30 BBEDHO CN(C)C(=[NH+]C[C@@]1(O)CCN(C)C1)N(C)C ZINC000262256137 135288252 /nfs/dbraw/zinc/28/82/52/135288252.db2.gz CUURQAWFMOYSLT-NSHDSACASA-N 1 3 228.340 -0.468 20 30 BBEDHO CN1CC[C@@](O)(CNC(=[NH2+])NC2CCCC2)C1 ZINC000262256921 536475871 /nfs/dbraw/zinc/47/58/71/536475871.db2.gz CXRKTQNFCCLHMX-GFCCVEGCSA-N 1 3 240.351 -0.100 20 30 BBEDHO CN1CC[C@](O)(CNC(=[NH2+])NC2CCCC2)C1 ZINC000262256925 135288411 /nfs/dbraw/zinc/28/84/11/135288411.db2.gz CXRKTQNFCCLHMX-LBPRGKRZSA-N 1 3 240.351 -0.100 20 30 BBEDHO CN1CC[C@@](O)(CNC(=[NH2+])NCC2CCC2)C1 ZINC000262262814 536475960 /nfs/dbraw/zinc/47/59/60/536475960.db2.gz FCHGIVUAWGORMU-GFCCVEGCSA-N 1 3 240.351 -0.243 20 30 BBEDHO CN1CC[C@](O)(CNC(=[NH2+])NCC2CCC2)C1 ZINC000262262817 135287952 /nfs/dbraw/zinc/28/79/52/135287952.db2.gz FCHGIVUAWGORMU-LBPRGKRZSA-N 1 3 240.351 -0.243 20 30 BBEDHO C[NH+]=C(NC[C@]1(O)CCN(C)C1)NC1CC1 ZINC000262264676 536304196 /nfs/dbraw/zinc/30/41/96/536304196.db2.gz FNTDBUVUEMPENL-LLVKDONJSA-N 1 3 226.324 -0.620 20 30 BBEDHO C[NH+]=C(NC[C@@]1(O)CCN(C)C1)NC1CC1 ZINC000262264677 536304721 /nfs/dbraw/zinc/30/47/21/536304721.db2.gz FNTDBUVUEMPENL-NSHDSACASA-N 1 3 226.324 -0.620 20 30 BBEDHO CN1CC[C@@](O)(CNC(=[NH2+])Nc2ccccn2)C1 ZINC000262283893 536475331 /nfs/dbraw/zinc/47/53/31/536475331.db2.gz JSJIHADUCULEKU-GFCCVEGCSA-N 1 3 249.318 -0.125 20 30 BBEDHO CN1CC[C@](O)(CNC(=[NH2+])Nc2ccccn2)C1 ZINC000262283894 135289681 /nfs/dbraw/zinc/28/96/81/135289681.db2.gz JSJIHADUCULEKU-LBPRGKRZSA-N 1 3 249.318 -0.125 20 30 BBEDHO CN(C(=[NH2+])NC[C@]1(O)CCN(C)C1)C1CC1 ZINC000262291657 135291114 /nfs/dbraw/zinc/29/11/14/135291114.db2.gz LKFBHPFVCDCDGU-LLVKDONJSA-N 1 3 226.324 -0.538 20 30 BBEDHO CN(C(=[NH2+])NC[C@@]1(O)CCN(C)C1)C1CC1 ZINC000262291658 135291673 /nfs/dbraw/zinc/29/16/73/135291673.db2.gz LKFBHPFVCDCDGU-NSHDSACASA-N 1 3 226.324 -0.538 20 30 BBEDHO CN1CC[C@](O)(CNC(=[NH2+])NC2CC2)C1 ZINC000262295027 135291317 /nfs/dbraw/zinc/29/13/17/135291317.db2.gz MFDSBJRJXVPPJQ-JTQLQIEISA-N 1 3 212.297 -0.880 20 30 BBEDHO CN1CC[C@@](O)(CNC(=[NH2+])NC2CC2)C1 ZINC000262295028 536475402 /nfs/dbraw/zinc/47/54/02/536475402.db2.gz MFDSBJRJXVPPJQ-SNVBAGLBSA-N 1 3 212.297 -0.880 20 30 BBEDHO C=C(C)CNC(=[NH2+])NC[C@]1(O)CCN(C)C1 ZINC000262304755 135291907 /nfs/dbraw/zinc/29/19/07/135291907.db2.gz OMCSOERIEXSTIB-LLVKDONJSA-N 1 3 226.324 -0.467 20 30 BBEDHO C=C(C)CNC(=[NH2+])NC[C@@]1(O)CCN(C)C1 ZINC000262304758 533510942 /nfs/dbraw/zinc/51/09/42/533510942.db2.gz OMCSOERIEXSTIB-NSHDSACASA-N 1 3 226.324 -0.467 20 30 BBEDHO CN1CC[C@@](O)(CNC(=[NH2+])NC(C)(C)C)C1 ZINC000262319459 536475318 /nfs/dbraw/zinc/47/53/18/536475318.db2.gz RMPRTAZJJWIOSD-LLVKDONJSA-N 1 3 228.340 -0.244 20 30 BBEDHO CN1CC[C@](O)(CNC(=[NH2+])NC(C)(C)C)C1 ZINC000262319461 135293010 /nfs/dbraw/zinc/29/30/10/135293010.db2.gz RMPRTAZJJWIOSD-NSHDSACASA-N 1 3 228.340 -0.244 20 30 BBEDHO C#CCNC(NC[C@@H]1CCN(C)C1)=[NH+]C ZINC000262602022 533141741 /nfs/dbraw/zinc/14/17/41/533141741.db2.gz CZZUOOAANUSNCO-JTQLQIEISA-N 1 3 208.309 -0.264 20 30 BBEDHO C#CCNC(NC[C@H]1CCN(C)C1)=[NH+]C ZINC000262602025 533140886 /nfs/dbraw/zinc/14/08/86/533140886.db2.gz CZZUOOAANUSNCO-SNVBAGLBSA-N 1 3 208.309 -0.264 20 30 BBEDHO CN1CC[NH+]=C1NCCN1CCCN(C)CC1 ZINC000262646651 135310903 /nfs/dbraw/zinc/31/09/03/135310903.db2.gz JGTSLGSZHKLSJV-UHFFFAOYSA-N 1 3 239.367 -0.485 20 30 BBEDHO NC(=[NH2+])NCC(=O)NCCN1CCCCCC1 ZINC000262652294 135311482 /nfs/dbraw/zinc/31/14/82/135311482.db2.gz RUQRHBUSYYANDB-UHFFFAOYSA-N 1 3 241.339 -0.748 20 30 BBEDHO CCN1CCC[C@H]1CNC(=[NH2+])NC[C@H](C)O ZINC000262667223 535596485 /nfs/dbraw/zinc/59/64/85/535596485.db2.gz PJEXBJROMHJIBD-UWVGGRQHSA-N 1 3 228.340 -0.244 20 30 BBEDHO CCN1CCC[C@@H]1CNC(=[NH2+])NC[C@H](C)O ZINC000262667225 535549186 /nfs/dbraw/zinc/54/91/86/535549186.db2.gz PJEXBJROMHJIBD-VHSXEESVSA-N 1 3 228.340 -0.244 20 30 BBEDHO CN(C)C(=[NH+]C[C@@H]1CN2CCN1CC2)N(C)C ZINC000262818380 135319590 /nfs/dbraw/zinc/31/95/90/135319590.db2.gz WEGTZAPGAGZHIG-LLVKDONJSA-N 1 3 239.367 -0.535 20 30 BBEDHO CN(C)C(=[NH+]C[C@H]1CN2CCN1CC2)N(C)C ZINC000262818382 135320244 /nfs/dbraw/zinc/32/02/44/135320244.db2.gz WEGTZAPGAGZHIG-NSHDSACASA-N 1 3 239.367 -0.535 20 30 BBEDHO CCN1CCC[C@H]1CNC(=[NH2+])N[C@H]1C[C@@H](O)C1 ZINC000263141065 535597985 /nfs/dbraw/zinc/59/79/85/535597985.db2.gz OGAYZCLXHUBFIR-GARJFASQSA-N 1 3 240.351 -0.102 20 30 BBEDHO CCN1CCC[C@@H]1CNC(=[NH2+])N[C@H]1C[C@@H](O)C1 ZINC000263141066 535549527 /nfs/dbraw/zinc/54/95/27/535549527.db2.gz OGAYZCLXHUBFIR-MXWKQRLJSA-N 1 3 240.351 -0.102 20 30 BBEDHO CN1CC=C(CNC(=[NH2+])N2CCOCC2)CC1 ZINC000263147354 135125362 /nfs/dbraw/zinc/12/53/62/135125362.db2.gz KYTDUHUFWOIQLV-UHFFFAOYSA-N 1 3 238.335 -0.105 20 30 BBEDHO COCCNC(=[NH2+])NCC1=CCN(C)CC1 ZINC000263150287 135125303 /nfs/dbraw/zinc/12/53/03/135125303.db2.gz LVJFXNSOJCNFBF-UHFFFAOYSA-N 1 3 226.324 -0.201 20 30 BBEDHO C=CCNC(=[NH2+])NC[C@@H](O)CN1CCCCC1 ZINC000264063392 135130945 /nfs/dbraw/zinc/13/09/45/135130945.db2.gz ACMJVEILACUGQO-LLVKDONJSA-N 1 3 240.351 -0.077 20 30 BBEDHO C=CCNC(=[NH2+])NC[C@H](O)CN1CCCCC1 ZINC000264063394 534843790 /nfs/dbraw/zinc/84/37/90/534843790.db2.gz ACMJVEILACUGQO-NSHDSACASA-N 1 3 240.351 -0.077 20 30 BBEDHO NC(=[NH2+])NC[C@@H](O)CN1CCc2ccccc2C1 ZINC000264066266 135131353 /nfs/dbraw/zinc/13/13/53/135131353.db2.gz BFNJNWJQDYVDHS-GFCCVEGCSA-N 1 3 248.330 -0.321 20 30 BBEDHO NC(=[NH2+])NC[C@H](O)CN1CCc2ccccc2C1 ZINC000264066268 135131084 /nfs/dbraw/zinc/13/10/84/135131084.db2.gz BFNJNWJQDYVDHS-LBPRGKRZSA-N 1 3 248.330 -0.321 20 30 BBEDHO C=CCNC(=[NH2+])NCCCN(C)CCN(C)C ZINC000288757515 352164327 /nfs/dbraw/zinc/16/43/27/352164327.db2.gz RVOUWCOSBQXNDO-UHFFFAOYSA-N 1 3 241.383 -0.040 20 30 BBEDHO CNC(=[NH2+])NCCCN(C)CCOC ZINC000303360976 644819008 /nfs/dbraw/zinc/81/90/08/644819008.db2.gz CAFRDYIDYVBLPL-UHFFFAOYSA-N 1 3 202.302 -0.511 20 30 BBEDHO CN1CCCN(CCNC(=[NH2+])NC2CC2)CC1 ZINC000303367786 134233840 /nfs/dbraw/zinc/23/38/40/134233840.db2.gz IGSNVMZUZFPTHY-UHFFFAOYSA-N 1 3 239.367 -0.309 20 30 BBEDHO CNC(NCCN1CCCN(C)CC1)=[NH+]C ZINC000303376615 134233601 /nfs/dbraw/zinc/23/36/01/134233601.db2.gz OULRGQOAHGQDBR-UHFFFAOYSA-N 1 3 227.356 -0.581 20 30 BBEDHO CNC(NC[C@@H](C)CN1CCN(C)CC1)=[NH+]C ZINC000303383149 636307824 /nfs/dbraw/zinc/30/78/24/636307824.db2.gz SZZHMYZYJFFHQH-LLVKDONJSA-N 1 3 241.383 -0.335 20 30 BBEDHO CNC(NC[C@H](C)CN1CCN(C)CC1)=[NH+]C ZINC000303383150 636307609 /nfs/dbraw/zinc/30/76/09/636307609.db2.gz SZZHMYZYJFFHQH-NSHDSACASA-N 1 3 241.383 -0.335 20 30 BBEDHO CCN1CCN(C[C@H](C)CNC(=[NH2+])NC)CC1 ZINC000303384130 644820703 /nfs/dbraw/zinc/82/07/03/644820703.db2.gz UKSKZZZRLFLNMB-LLVKDONJSA-N 1 3 241.383 -0.206 20 30 BBEDHO CCN1CCN(C[C@@H](C)CNC(=[NH2+])NC)CC1 ZINC000303384131 644820278 /nfs/dbraw/zinc/82/02/78/644820278.db2.gz UKSKZZZRLFLNMB-NSHDSACASA-N 1 3 241.383 -0.206 20 30 BBEDHO CCCNC(=[NH2+])NCCN1CCCN(C)CC1 ZINC000303880178 134235104 /nfs/dbraw/zinc/23/51/04/134235104.db2.gz KCBPAWQCAYIMSI-UHFFFAOYSA-N 1 3 241.383 -0.062 20 30 BBEDHO CC(C#N)C(=O)NC[C@@](C)(O)C[NH+](C)C ZINC000337414490 135014890 /nfs/dbraw/zinc/01/48/90/135014890.db2.gz QVLDHLJMQGNIER-PSASIEDQSA-N 1 3 213.281 -0.425 20 30 BBEDHO CC(C#N)C(=O)NC[C@](C)(O)C[NH+](C)C ZINC000337414991 135014835 /nfs/dbraw/zinc/01/48/35/135014835.db2.gz QVLDHLJMQGNIER-SCZZXKLOSA-N 1 3 213.281 -0.425 20 30 BBEDHO CC(C#N)C(=O)NC[C@@](C)(O)C[NH+](C)C ZINC000337414992 135015169 /nfs/dbraw/zinc/01/51/69/135015169.db2.gz QVLDHLJMQGNIER-WCBMZHEXSA-N 1 3 213.281 -0.425 20 30 BBEDHO CC(C#N)C(=O)NC[C@](C)(O)C[NH+](C)C ZINC000337414993 135014831 /nfs/dbraw/zinc/01/48/31/135014831.db2.gz QVLDHLJMQGNIER-WPRPVWTQSA-N 1 3 213.281 -0.425 20 30 BBEDHO CCN(CC#CC[N@@H+](CC)CCO)CCO ZINC000341872988 535766588 /nfs/dbraw/zinc/76/65/88/535766588.db2.gz QLNHBVUPFPZZQT-UHFFFAOYSA-N 1 3 228.336 -0.382 20 30 BBEDHO CCN(CC#CC[N@H+](CC)CCO)CCO ZINC000341872988 535766585 /nfs/dbraw/zinc/76/65/85/535766585.db2.gz QLNHBVUPFPZZQT-UHFFFAOYSA-N 1 3 228.336 -0.382 20 30 BBEDHO C[C@@H](CO)N(C)CC#CC[N@@H+](C)[C@@H](C)CO ZINC000342084094 135247563 /nfs/dbraw/zinc/24/75/63/135247563.db2.gz CFICODHXCGXFJA-RYUDHWBXSA-N 1 3 228.336 -0.385 20 30 BBEDHO C[C@@H](CO)N(C)CC#CC[N@H+](C)[C@@H](C)CO ZINC000342084094 135247561 /nfs/dbraw/zinc/24/75/61/135247561.db2.gz CFICODHXCGXFJA-RYUDHWBXSA-N 1 3 228.336 -0.385 20 30 BBEDHO C[C@H](CO)N(C)CC#CC[N@@H+](C)[C@H](C)CO ZINC000342084096 135248015 /nfs/dbraw/zinc/24/80/15/135248015.db2.gz CFICODHXCGXFJA-VXGBXAGGSA-N 1 3 228.336 -0.385 20 30 BBEDHO C[C@H](CO)N(C)CC#CC[N@H+](C)[C@H](C)CO ZINC000342084096 135248014 /nfs/dbraw/zinc/24/80/14/135248014.db2.gz CFICODHXCGXFJA-VXGBXAGGSA-N 1 3 228.336 -0.385 20 30 BBEDHO CN(CC#CC[N@@H+](C)CCCO)CCCO ZINC000342134182 135249171 /nfs/dbraw/zinc/24/91/71/135249171.db2.gz QDOUEGATLQYTQW-UHFFFAOYSA-N 1 3 228.336 -0.382 20 30 BBEDHO CN(CC#CC[N@H+](C)CCCO)CCCO ZINC000342134182 135249169 /nfs/dbraw/zinc/24/91/69/135249169.db2.gz QDOUEGATLQYTQW-UHFFFAOYSA-N 1 3 228.336 -0.382 20 30 BBEDHO C[C@H](O)CN(C)CC#CC[N@@H+](C)C[C@H](C)O ZINC000361505974 134205941 /nfs/dbraw/zinc/20/59/41/134205941.db2.gz YRFPVDXVRZYTFK-RYUDHWBXSA-N 1 3 228.336 -0.385 20 30 BBEDHO C[C@H](O)CN(C)CC#CC[N@H+](C)C[C@H](C)O ZINC000361505974 134205940 /nfs/dbraw/zinc/20/59/40/134205940.db2.gz YRFPVDXVRZYTFK-RYUDHWBXSA-N 1 3 228.336 -0.385 20 30 BBEDHO C[C@@H](O)CN(C)CC#CC[N@@H+](C)C[C@@H](C)O ZINC000361505976 134205842 /nfs/dbraw/zinc/20/58/42/134205842.db2.gz YRFPVDXVRZYTFK-VXGBXAGGSA-N 1 3 228.336 -0.385 20 30 BBEDHO C[C@@H](O)CN(C)CC#CC[N@H+](C)C[C@@H](C)O ZINC000361505976 134205841 /nfs/dbraw/zinc/20/58/41/134205841.db2.gz YRFPVDXVRZYTFK-VXGBXAGGSA-N 1 3 228.336 -0.385 20 30 BBEDHO CNC(NC[C@@](C)(O)CN(C)C)=[NH+]C ZINC000386260810 711025929 /nfs/dbraw/zinc/02/59/29/711025929.db2.gz KJCSQOLFNRWOOB-SECBINFHSA-N 1 3 202.302 -0.906 20 30 BBEDHO CNC(NC[C@](C)(O)CN(C)C)=[NH+]C ZINC000386260830 711026839 /nfs/dbraw/zinc/02/68/39/711026839.db2.gz KJCSQOLFNRWOOB-VIFPVBQESA-N 1 3 202.302 -0.906 20 30 BBEDHO CCNC(NC[C@@](C)(O)CN(C)C)=[NH+]CC ZINC000395560297 711213326 /nfs/dbraw/zinc/21/33/26/711213326.db2.gz FQRQASUUDJVKFR-LLVKDONJSA-N 1 3 230.356 -0.126 20 30 BBEDHO CCNC(NC[C@](C)(O)CN(C)C)=[NH+]CC ZINC000395560298 711212684 /nfs/dbraw/zinc/21/26/84/711212684.db2.gz FQRQASUUDJVKFR-NSHDSACASA-N 1 3 230.356 -0.126 20 30 BBEDHO CN(C(=O)[C@@H](N)CCCC#N)C1CC([NH3+])C1 ZINC000424181528 200878012 /nfs/dbraw/zinc/87/80/12/200878012.db2.gz XXCJSSCMMPVEOL-RTBKNWGFSA-N 1 3 224.308 -0.044 20 30 BBEDHO CN(C(=O)[C@H](N)CCCC#N)C1CC([NH3+])C1 ZINC000424181529 387897693 /nfs/dbraw/zinc/89/76/93/387897693.db2.gz XXCJSSCMMPVEOL-UDNWOFFPSA-N 1 3 224.308 -0.044 20 30 BBEDHO C#CCN(C)CCCNC(=O)N[C@H](C)[C@@H](C)[NH3+] ZINC000491381386 388290334 /nfs/dbraw/zinc/29/03/34/388290334.db2.gz DNXDQNPJUYHERO-GHMZBOCLSA-N 1 3 240.351 -0.024 20 30 BBEDHO C#CCN(C)CCCNC(=O)N[C@@H](C)[C@@H](C)[NH3+] ZINC000491381387 388290359 /nfs/dbraw/zinc/29/03/59/388290359.db2.gz DNXDQNPJUYHERO-MNOVXSKESA-N 1 3 240.351 -0.024 20 30 BBEDHO C#CCN(C)CCCNC(=O)N[C@@H](C)[C@H](C)[NH3+] ZINC000491381388 388290564 /nfs/dbraw/zinc/29/05/64/388290564.db2.gz DNXDQNPJUYHERO-QWRGUYRKSA-N 1 3 240.351 -0.024 20 30 BBEDHO C#CCN(C)CCCNC(=O)N[C@H](C)[C@H](C)[NH3+] ZINC000491381389 388290151 /nfs/dbraw/zinc/29/01/51/388290151.db2.gz DNXDQNPJUYHERO-WDEREUQCSA-N 1 3 240.351 -0.024 20 30 BBEDHO C#CCN(C)CCCNC(=O)NC(C)(C)C[NH3+] ZINC000491384814 388291057 /nfs/dbraw/zinc/29/10/57/388291057.db2.gz PSAIMBCBBIEUQJ-UHFFFAOYSA-N 1 3 240.351 -0.022 20 30 BBEDHO C#CCN(C)CCCNC(=O)NCC[C@H](C)[NH3+] ZINC000491385408 388290969 /nfs/dbraw/zinc/29/09/69/388290969.db2.gz RLXJXAXYJDXGMF-NSHDSACASA-N 1 3 240.351 -0.022 20 30 BBEDHO C#CCN(C)CCCNC(=O)N[C@H](C)C[NH3+] ZINC000491386775 388290786 /nfs/dbraw/zinc/29/07/86/388290786.db2.gz WDKJMUQKXZEPOJ-SNVBAGLBSA-N 1 3 226.324 -0.412 20 30 BBEDHO C#CCN(C)CCCNC(=O)NCC[NH2+]C ZINC000491452922 384890555 /nfs/dbraw/zinc/89/05/55/384890555.db2.gz OIRBNANQSWQMGK-UHFFFAOYSA-N 1 3 226.324 -0.540 20 30 BBEDHO C#CCN(C)CCCNC(=O)NCCCC[NH3+] ZINC000491473998 388297255 /nfs/dbraw/zinc/29/72/55/388297255.db2.gz JERXRBMBQVXXOK-UHFFFAOYSA-N 1 3 240.351 -0.020 20 30 BBEDHO C#CCN(C)CCCNC(=O)N[C@H]1CC[NH2+]C1 ZINC000491504448 388299470 /nfs/dbraw/zinc/29/94/70/388299470.db2.gz HLMFMVKIJADZCQ-NSHDSACASA-N 1 3 238.335 -0.397 20 30 BBEDHO C#CCN(C)CCCNC(=O)N[C@H](C)CC[NH3+] ZINC000491505272 526819024 /nfs/dbraw/zinc/81/90/24/526819024.db2.gz LEOPPUWRGZHBMC-LLVKDONJSA-N 1 3 240.351 -0.022 20 30 BBEDHO C#CCN(C)CCCNC(=O)N[C@@H](C)CC[NH3+] ZINC000491505273 526816744 /nfs/dbraw/zinc/81/67/44/526816744.db2.gz LEOPPUWRGZHBMC-NSHDSACASA-N 1 3 240.351 -0.022 20 30 BBEDHO C#CCN(C)CCCNC(=O)NC[C@H](C)C[NH3+] ZINC000491556261 388303606 /nfs/dbraw/zinc/30/36/06/388303606.db2.gz WQTNGNAUGZUFPS-LLVKDONJSA-N 1 3 240.351 -0.165 20 30 BBEDHO C#CCN(C)CCCNC(=O)NC[C@@H](C)C[NH3+] ZINC000491556265 388303578 /nfs/dbraw/zinc/30/35/78/388303578.db2.gz WQTNGNAUGZUFPS-NSHDSACASA-N 1 3 240.351 -0.165 20 30 BBEDHO C#CCN(C)CCCNC(=O)NCC(C)(C)[NH3+] ZINC000491665280 388309468 /nfs/dbraw/zinc/30/94/68/388309468.db2.gz KKKJSTWUGXNJQB-UHFFFAOYSA-N 1 3 240.351 -0.022 20 30 BBEDHO C#CCN(C)CCCNC(=O)NCCC[NH3+] ZINC000491670169 526816145 /nfs/dbraw/zinc/81/61/45/526816145.db2.gz QMBGPWSQCVPHNP-UHFFFAOYSA-N 1 3 226.324 -0.411 20 30 BBEDHO C#CCN(C)CCCNC(=O)NC[C@H]([NH3+])CC ZINC000491695311 388311932 /nfs/dbraw/zinc/31/19/32/388311932.db2.gz OBDXQHKJLGMRLB-LLVKDONJSA-N 1 3 240.351 -0.022 20 30 BBEDHO C#CCN(C)CCCNC(=O)NC[C@@H]([NH3+])CC ZINC000491695313 388311633 /nfs/dbraw/zinc/31/16/33/388311633.db2.gz OBDXQHKJLGMRLB-NSHDSACASA-N 1 3 240.351 -0.022 20 30 BBEDHO C#CCN(C)CCCNC(=O)N(C)CCC[NH3+] ZINC000491705507 388313227 /nfs/dbraw/zinc/31/32/27/388313227.db2.gz KLKYIRAKELSKEV-UHFFFAOYSA-N 1 3 240.351 -0.068 20 30 BBEDHO C#CCN(C)CCCNC(=O)NCC[NH2+]CC ZINC000491725088 388315108 /nfs/dbraw/zinc/31/51/08/388315108.db2.gz CUWUCPMMIANIDN-UHFFFAOYSA-N 1 3 240.351 -0.150 20 30 BBEDHO C#CCN(C)CCCNC(=O)NCCC[NH2+]C ZINC000491736774 388316393 /nfs/dbraw/zinc/31/63/93/388316393.db2.gz QFAVRXBHHVOTDB-UHFFFAOYSA-N 1 3 240.351 -0.150 20 30 BBEDHO C#CCN(C)CCCNC(=O)N(C)[C@H](C)C[NH3+] ZINC000491746209 388317158 /nfs/dbraw/zinc/31/71/58/388317158.db2.gz YHLIQMYFLWISMD-LLVKDONJSA-N 1 3 240.351 -0.070 20 30 BBEDHO C#CCN(C)CCCNC(=O)N(C)[C@@H](C)C[NH3+] ZINC000491746210 324159520 /nfs/dbraw/zinc/15/95/20/324159520.db2.gz YHLIQMYFLWISMD-NSHDSACASA-N 1 3 240.351 -0.070 20 30 BBEDHO C#CCN(C)CCCNC(=O)N(C)CC[NH2+]C ZINC000491752095 388318024 /nfs/dbraw/zinc/31/80/24/388318024.db2.gz XWFYZZRFTRVKAV-UHFFFAOYSA-N 1 3 240.351 -0.198 20 30 BBEDHO C#CCNC(=O)CC[NH2+]CCOCCN(C)C ZINC000491781059 384679302 /nfs/dbraw/zinc/67/93/02/384679302.db2.gz FROPVFSAEBINII-UHFFFAOYSA-N 1 3 241.335 -0.706 20 30 BBEDHO N#C[C@]1(C(=O)N2CC[C@@H]3CC[NH2+][C@@H]3C2)CCNC1 ZINC000592544393 347799186 /nfs/dbraw/zinc/79/91/86/347799186.db2.gz CYCYSCZEAVNKIO-DMDPSCGWSA-N 1 3 248.330 -0.300 20 30 BBEDHO N#C[C@]1(C(=O)N2CC[C@@H]3CC[NH2+][C@H]3C2)CCNC1 ZINC000592544395 347799321 /nfs/dbraw/zinc/79/93/21/347799321.db2.gz CYCYSCZEAVNKIO-GMXVVIOVSA-N 1 3 248.330 -0.300 20 30 BBEDHO N#C[C@]1(C(=O)N2CC[C@H]3CC[NH2+][C@@H]3C2)CCNC1 ZINC000592544396 347799506 /nfs/dbraw/zinc/79/95/06/347799506.db2.gz CYCYSCZEAVNKIO-NQBHXWOUSA-N 1 3 248.330 -0.300 20 30 BBEDHO N#C[C@]1(C(=O)N2CC[C@H]3CC[NH2+][C@H]3C2)CCNC1 ZINC000592544398 347799159 /nfs/dbraw/zinc/79/91/59/347799159.db2.gz CYCYSCZEAVNKIO-NTZNESFSSA-N 1 3 248.330 -0.300 20 30 BBEDHO N#CCCCC[C@@H](N)C(=O)N[C@@H]1[C@H]2C[NH2+]C[C@H]21 ZINC000594444290 348055469 /nfs/dbraw/zinc/05/54/69/348055469.db2.gz NWYHLWADBZHRJS-YTWAJWBKSA-N 1 3 236.319 -0.268 20 30 BBEDHO N#CCCCC[C@H](N)C(=O)N[C@@H]1[C@H]2C[NH2+]C[C@H]21 ZINC000594444291 348055682 /nfs/dbraw/zinc/05/56/82/348055682.db2.gz NWYHLWADBZHRJS-ZRUFSTJUSA-N 1 3 236.319 -0.268 20 30 BBEDHO C[NH+](C)C[C@H](O)CNC[C@H](O)CC(C)(C)C#N ZINC000598729593 349031978 /nfs/dbraw/zinc/03/19/78/349031978.db2.gz LPXIZSJNMBVDTI-GHMZBOCLSA-N 1 3 243.351 -0.201 20 30 BBEDHO C[NH+](C)C[C@@H](O)CNC[C@H](O)CC(C)(C)C#N ZINC000598729598 349032265 /nfs/dbraw/zinc/03/22/65/349032265.db2.gz LPXIZSJNMBVDTI-MNOVXSKESA-N 1 3 243.351 -0.201 20 30 BBEDHO C[NH+](C)C[C@@H](O)CNC[C@@H](O)CC(C)(C)C#N ZINC000598729599 349032078 /nfs/dbraw/zinc/03/20/78/349032078.db2.gz LPXIZSJNMBVDTI-QWRGUYRKSA-N 1 3 243.351 -0.201 20 30 BBEDHO C[NH+](C)C[C@H](O)CNC[C@@H](O)CC(C)(C)C#N ZINC000598729600 349031997 /nfs/dbraw/zinc/03/19/97/349031997.db2.gz LPXIZSJNMBVDTI-WDEREUQCSA-N 1 3 243.351 -0.201 20 30 BBEDHO N#CCCCC[C@H](N)C(=O)N1C[C@@H]2C[C@H]1C[NH2+]2 ZINC000602592460 349614806 /nfs/dbraw/zinc/61/48/06/349614806.db2.gz RFYGBYOXKTVFNV-DCAQKATOSA-N 1 3 236.319 -0.030 20 30 BBEDHO N#CCCCC[C@@H](N)C(=O)N1C[C@@H]2C[C@H]1C[NH2+]2 ZINC000602592462 349614768 /nfs/dbraw/zinc/61/47/68/349614768.db2.gz RFYGBYOXKTVFNV-GARJFASQSA-N 1 3 236.319 -0.030 20 30 BBEDHO C=CCN1CCC(NC(=O)COCC[NH3+])CC1 ZINC000645944946 388256595 /nfs/dbraw/zinc/25/65/95/388256595.db2.gz NNGZBZJYQLPPBW-UHFFFAOYSA-N 1 3 241.335 -0.272 20 30 BBEDHO C=C[C@H](CO)NC/C=C\C[NH2+][C@H](C=C)CO ZINC000662168455 411371811 /nfs/dbraw/zinc/37/18/11/411371811.db2.gz HDWODQTWWXXGIP-GKKDLHFNSA-N 1 3 226.320 -0.184 20 30 BBEDHO C=C[C@H](CO)NC/C=C/C[NH2+][C@H](C=C)CO ZINC000662168456 411372514 /nfs/dbraw/zinc/37/25/14/411372514.db2.gz HDWODQTWWXXGIP-IEVRTODYSA-N 1 3 226.320 -0.184 20 30 BBEDHO C=C[C@H](CO)NCC#CC[NH2+][C@H](C=C)CO ZINC000662168512 411372674 /nfs/dbraw/zinc/37/26/74/411372674.db2.gz JGQTUKLIJWSEFX-VXGBXAGGSA-N 1 3 224.304 -0.737 20 30 BBEDHO C=C[C@H](CO)NCC#CCN[C@H](C=C)CO ZINC000662168512 411372670 /nfs/dbraw/zinc/37/26/70/411372670.db2.gz JGQTUKLIJWSEFX-VXGBXAGGSA-N 1 3 224.304 -0.737 20 30 BBEDHO CCNC(NC[C@]1(O)CCN(C)C1)=[NH+]CC ZINC000702591465 712056548 /nfs/dbraw/zinc/05/65/48/712056548.db2.gz OCTLWSBDAJSTPD-LLVKDONJSA-N 1 3 228.340 -0.372 20 30 BBEDHO CCNC(NC[C@@]1(O)CCN(C)C1)=[NH+]CC ZINC000702591466 712056600 /nfs/dbraw/zinc/05/66/00/712056600.db2.gz OCTLWSBDAJSTPD-NSHDSACASA-N 1 3 228.340 -0.372 20 30 BBEDHO C#CC1(O)CC[NH+](C[C@H](O)CN(C)CC)CC1 ZINC000708142867 712183124 /nfs/dbraw/zinc/18/31/24/712183124.db2.gz PPRGDMACWRZFIB-GFCCVEGCSA-N 1 3 240.347 -0.241 20 30 BBEDHO C#CC1(O)CC[NH+](C[C@@H](O)CN(C)CC)CC1 ZINC000708142869 712183023 /nfs/dbraw/zinc/18/30/23/712183023.db2.gz PPRGDMACWRZFIB-LBPRGKRZSA-N 1 3 240.347 -0.241 20 30 BBEDHO C=CCNC(=O)CN1CC[C@H](CC[NH3+])C1 ZINC000723691124 711534270 /nfs/dbraw/zinc/53/42/70/711534270.db2.gz IBPMIOYCNIECNK-JTQLQIEISA-N 1 3 211.309 -0.041 20 30 BBEDHO C=CCNC(=O)CN1CC[C@@H](CC[NH3+])C1 ZINC000723691125 711533713 /nfs/dbraw/zinc/53/37/13/711533713.db2.gz IBPMIOYCNIECNK-SNVBAGLBSA-N 1 3 211.309 -0.041 20 30 BBEDHO CNC(NCCCN1CCC(O)CC1)=[NH+]C ZINC000727241478 583624649 /nfs/dbraw/zinc/62/46/49/583624649.db2.gz QWIXZBFZDMYHPX-UHFFFAOYSA-N 1 3 228.340 -0.372 20 30 BBEDHO CNC(NCCCCN1CCN(C)CC1)=[NH+]C ZINC000727241525 583624663 /nfs/dbraw/zinc/62/46/63/583624663.db2.gz ZDYAPLCKSDYFOM-UHFFFAOYSA-N 1 3 241.383 -0.191 20 30 BBEDHO C#CC(=O)N(CCN(C)C)CC[NH+](C)C ZINC000754022081 585275590 /nfs/dbraw/zinc/27/55/90/585275590.db2.gz OXAHSFPMRDKECV-UHFFFAOYSA-N 1 3 211.309 -0.429 20 30 BBEDHO COC(=O)CCN1CCC(N=NC(N)=[NH2+])CC1 ZINC000788710367 585929422 /nfs/dbraw/zinc/92/94/22/585929422.db2.gz XFFJLJDNKTWKIJ-UHFFFAOYSA-N 1 3 241.295 -0.516 20 30 BBEDHO CON=CC(=O)N(CCN(C)C)CC[NH+](C)C ZINC000809695040 586513549 /nfs/dbraw/zinc/51/35/49/586513549.db2.gz ZCDNMKNTBFUTBF-UHFFFAOYSA-N 1 3 244.339 -0.430 20 30 BBEDHO C[C@@H]1CNC(NN=C2CCN(CCO)CC2)=[NH+]1 ZINC000819811982 586997211 /nfs/dbraw/zinc/99/72/11/586997211.db2.gz GTLFKIOKEMRBEA-SECBINFHSA-N 1 3 239.323 -0.632 20 30 BBEDHO C[C@H]1CNC(NN=C2CCN(CCO)CC2)=[NH+]1 ZINC000819811983 586997371 /nfs/dbraw/zinc/99/73/71/586997371.db2.gz GTLFKIOKEMRBEA-VIFPVBQESA-N 1 3 239.323 -0.632 20 30 BBEDHO CC[NH+](CC)CC(=O)N[C@@H]1CNC[C@H]1C#N ZINC000834488577 584913698 /nfs/dbraw/zinc/91/36/98/584913698.db2.gz DQEYDSUBSQWIQD-NXEZZACHSA-N 1 3 224.308 -0.444 20 30 BBEDHO CC[NH+](CC)CC(=O)N[C@H]1CNC[C@@H]1C#N ZINC000834488578 584913661 /nfs/dbraw/zinc/91/36/61/584913661.db2.gz DQEYDSUBSQWIQD-UWVGGRQHSA-N 1 3 224.308 -0.444 20 30 BBEDHO CC[NH+](CC)CC(=O)N[C@@H]1CNC[C@@H]1C#N ZINC000834488579 584913801 /nfs/dbraw/zinc/91/38/01/584913801.db2.gz DQEYDSUBSQWIQD-VHSXEESVSA-N 1 3 224.308 -0.444 20 30 BBEDHO CC[NH+](CC)CC(=O)N[C@H]1CNC[C@H]1C#N ZINC000834488580 584913614 /nfs/dbraw/zinc/91/36/14/584913614.db2.gz DQEYDSUBSQWIQD-ZJUUUORDSA-N 1 3 224.308 -0.444 20 30 BBEDHO CC(C)[N@@H+](C)CC(=O)N[C@@H]1CNC[C@H]1C#N ZINC000834494369 587757469 /nfs/dbraw/zinc/75/74/69/587757469.db2.gz MPJQMMJZFDKEMP-NXEZZACHSA-N 1 3 224.308 -0.446 20 30 BBEDHO CC(C)[N@H+](C)CC(=O)N[C@@H]1CNC[C@H]1C#N ZINC000834494369 587757468 /nfs/dbraw/zinc/75/74/68/587757468.db2.gz MPJQMMJZFDKEMP-NXEZZACHSA-N 1 3 224.308 -0.446 20 30 BBEDHO CC(C)[N@@H+](C)CC(=O)N[C@H]1CNC[C@@H]1C#N ZINC000834494371 587757431 /nfs/dbraw/zinc/75/74/31/587757431.db2.gz MPJQMMJZFDKEMP-UWVGGRQHSA-N 1 3 224.308 -0.446 20 30 BBEDHO CC(C)[N@H+](C)CC(=O)N[C@H]1CNC[C@@H]1C#N ZINC000834494371 587757430 /nfs/dbraw/zinc/75/74/30/587757430.db2.gz MPJQMMJZFDKEMP-UWVGGRQHSA-N 1 3 224.308 -0.446 20 30 BBEDHO CC(C)[N@@H+](C)CC(=O)N[C@@H]1CNC[C@@H]1C#N ZINC000834494373 587757489 /nfs/dbraw/zinc/75/74/89/587757489.db2.gz MPJQMMJZFDKEMP-VHSXEESVSA-N 1 3 224.308 -0.446 20 30 BBEDHO CC(C)[N@H+](C)CC(=O)N[C@@H]1CNC[C@@H]1C#N ZINC000834494373 587757488 /nfs/dbraw/zinc/75/74/88/587757488.db2.gz MPJQMMJZFDKEMP-VHSXEESVSA-N 1 3 224.308 -0.446 20 30 BBEDHO CC(C)[N@@H+](C)CC(=O)N[C@H]1CNC[C@H]1C#N ZINC000834494374 587757589 /nfs/dbraw/zinc/75/75/89/587757589.db2.gz MPJQMMJZFDKEMP-ZJUUUORDSA-N 1 3 224.308 -0.446 20 30 BBEDHO CC(C)[N@H+](C)CC(=O)N[C@H]1CNC[C@H]1C#N ZINC000834494374 587757588 /nfs/dbraw/zinc/75/75/88/587757588.db2.gz MPJQMMJZFDKEMP-ZJUUUORDSA-N 1 3 224.308 -0.446 20 30 BBEDHO C#CCN(C)CCCNC(=O)N[C@@H]1CC[NH2+]C1 ZINC000841909736 587983834 /nfs/dbraw/zinc/98/38/34/587983834.db2.gz HLMFMVKIJADZCQ-LLVKDONJSA-N 1 3 238.335 -0.397 20 30 BBEDHO C#CCN(C)CCCNC(=O)NC[C@H](C)[NH3+] ZINC000841910407 587983892 /nfs/dbraw/zinc/98/38/92/587983892.db2.gz QCQQCMMFPOPEGG-JTQLQIEISA-N 1 3 226.324 -0.412 20 30 BBEDHO C#CCN(C)CCCNC(=O)NC[C@@H](C)[NH3+] ZINC000841910408 587983971 /nfs/dbraw/zinc/98/39/71/587983971.db2.gz QCQQCMMFPOPEGG-SNVBAGLBSA-N 1 3 226.324 -0.412 20 30 BBEDHO C#CCN(C)CCCNC(=O)N[C@@H](C)C[NH3+] ZINC000841910978 587984218 /nfs/dbraw/zinc/98/42/18/587984218.db2.gz WDKJMUQKXZEPOJ-JTQLQIEISA-N 1 3 226.324 -0.412 20 30 BBEDHO CN1CC[NH+]=C1NCCCN1CCC(O)CC1 ZINC000848987820 588426520 /nfs/dbraw/zinc/42/65/20/588426520.db2.gz DJNNZXDYYAJGHP-UHFFFAOYSA-N 1 3 240.351 -0.276 20 30 BBEDHO C[C@H]1C[NH+]=C(NCCCN2CCC(O)CC2)N1 ZINC000848987853 588426505 /nfs/dbraw/zinc/42/65/05/588426505.db2.gz IPZPEXUMSSESJJ-JTQLQIEISA-N 1 3 240.351 -0.230 20 30 BBEDHO C[C@@H]1C[NH+]=C(NCCCN2CCC(O)CC2)N1 ZINC000848987854 588426462 /nfs/dbraw/zinc/42/64/62/588426462.db2.gz IPZPEXUMSSESJJ-SNVBAGLBSA-N 1 3 240.351 -0.230 20 30 BBEDHO COCCN(C)CCCNC1=[NH+]C[C@H](C)N1 ZINC000848993184 588427677 /nfs/dbraw/zinc/42/76/77/588427677.db2.gz FOXFGFCNACATES-JTQLQIEISA-N 1 3 228.340 -0.108 20 30 BBEDHO COCCN(C)CCCNC1=[NH+]C[C@@H](C)N1 ZINC000848993185 588427966 /nfs/dbraw/zinc/42/79/66/588427966.db2.gz FOXFGFCNACATES-SNVBAGLBSA-N 1 3 228.340 -0.108 20 30 BBEDHO COCCN(C)CCCNC1=[NH+]CCN1C ZINC000848993259 588427928 /nfs/dbraw/zinc/42/79/28/588427928.db2.gz QWFIVVYZCSZRFF-UHFFFAOYSA-N 1 3 228.340 -0.154 20 30 BBEDHO CNC(NCCN1CCN(C)C(C)(C)C1)=[NH+]C ZINC000849026698 588440863 /nfs/dbraw/zinc/44/08/63/588440863.db2.gz OJLFVHOSDFTHFW-UHFFFAOYSA-N 1 3 241.383 -0.193 20 30 BBEDHO CN(C)CCN(C)CCCNC1=[NH+]CCN1C ZINC000849028307 588441301 /nfs/dbraw/zinc/44/13/01/588441301.db2.gz PQRDFKRTWUBDMH-UHFFFAOYSA-N 1 3 241.383 -0.239 20 30 BBEDHO CNC(NCCCN(C)CCN(C)C)=[NH+]C ZINC000849028332 582831166 /nfs/dbraw/zinc/83/11/66/582831166.db2.gz RAJBOICFYXKBBO-UHFFFAOYSA-N 1 3 229.372 -0.335 20 30 BBEDHO C[C@@H]1C[NH+]=C(NCCCN(C)CCN(C)C)N1 ZINC000849028445 588441592 /nfs/dbraw/zinc/44/15/92/588441592.db2.gz VTAJGFDGHREETI-LLVKDONJSA-N 1 3 241.383 -0.193 20 30 BBEDHO C[C@H]1C[NH+]=C(NCCCN(C)CCN(C)C)N1 ZINC000849028446 588441567 /nfs/dbraw/zinc/44/15/67/588441567.db2.gz VTAJGFDGHREETI-NSHDSACASA-N 1 3 241.383 -0.193 20 30 BBEDHO C#CCN(C)CCCNC(=O)N[C@H](C)C[NH2+]C ZINC000851661773 588613686 /nfs/dbraw/zinc/61/36/86/588613686.db2.gz OCBAJSXBKRRCOE-LLVKDONJSA-N 1 3 240.351 -0.151 20 30 BBEDHO C#CCN(C)CCCNC(=O)N[C@@H](C)C[NH2+]C ZINC000851661774 588613734 /nfs/dbraw/zinc/61/37/34/588613734.db2.gz OCBAJSXBKRRCOE-NSHDSACASA-N 1 3 240.351 -0.151 20 30 BBEDHO O=C(C#CC1CC[NH2+]CC1)N1CCCNCC1 ZINC000852789533 588702509 /nfs/dbraw/zinc/70/25/09/588702509.db2.gz AWSGDUIHIKPGAA-UHFFFAOYSA-N 1 3 235.331 -0.189 20 30 BBEDHO CN(C)CCNC(=O)C#CC1CC[NH2+]CC1 ZINC000852880359 588710925 /nfs/dbraw/zinc/71/09/25/588710925.db2.gz MOEATXNIAMKSEH-UHFFFAOYSA-N 1 3 223.320 -0.333 20 30 BBEDHO C=C(C[NH+](C)C)C(=O)N[C@H](CO)CN(C)C ZINC000854465381 588788535 /nfs/dbraw/zinc/78/85/35/588788535.db2.gz QUJVALVFYDOKAK-JTQLQIEISA-N 1 3 229.324 -0.857 20 30 BBEDHO C=C(C[NH+](C)C)C(=O)N[C@@H](CO)CN(C)C ZINC000854465382 588788499 /nfs/dbraw/zinc/78/84/99/588788499.db2.gz QUJVALVFYDOKAK-SNVBAGLBSA-N 1 3 229.324 -0.857 20 30 BBEDHO C#CCN(C)CCCNC(=O)N(C)C[C@@H](C)[NH3+] ZINC000861634055 589171494 /nfs/dbraw/zinc/17/14/94/589171494.db2.gz CTRNYRPNYYAAIQ-LLVKDONJSA-N 1 3 240.351 -0.070 20 30 BBEDHO C#CCN(C)CCCNC(=O)N(C)C[C@H](C)[NH3+] ZINC000861634056 589171475 /nfs/dbraw/zinc/17/14/75/589171475.db2.gz CTRNYRPNYYAAIQ-NSHDSACASA-N 1 3 240.351 -0.070 20 30 BBEDHO C#CCN(C)CCCNC(=O)N(CC)CC[NH3+] ZINC000861634344 589171379 /nfs/dbraw/zinc/17/13/79/589171379.db2.gz FWYKLHXQMRKTMT-UHFFFAOYSA-N 1 3 240.351 -0.068 20 30 BBEDHO C=C(C[NH+](C)C)C(=O)NCCN1CC[C@@H](O)C1 ZINC000863321289 589279859 /nfs/dbraw/zinc/27/98/59/589279859.db2.gz RSNJAYJGYSXENB-LLVKDONJSA-N 1 3 241.335 -0.713 20 30 BBEDHO C#CCOCC[NH2+]C[C@@H](O)CN1CCCC1 ZINC000863553936 645704112 /nfs/dbraw/zinc/70/41/12/645704112.db2.gz NDDBIXSEFLOJNT-GFCCVEGCSA-N 1 3 226.320 -0.318 20 30 BBEDHO C#CCOCC[NH2+]C[C@H](O)CN1CCCC1 ZINC000863553937 645703946 /nfs/dbraw/zinc/70/39/46/645703946.db2.gz NDDBIXSEFLOJNT-LBPRGKRZSA-N 1 3 226.320 -0.318 20 30 BBEDHO CC[C@H](C(=O)N[C@@H]1CNC[C@@H]1C#N)[NH+](C)C ZINC000863585388 589302285 /nfs/dbraw/zinc/30/22/85/589302285.db2.gz XKASLSOEAYSIBQ-IVZWLZJFSA-N 1 3 224.308 -0.446 20 30 BBEDHO CC[C@H](C(=O)N[C@H]1CNC[C@H]1C#N)[NH+](C)C ZINC000863585389 589302142 /nfs/dbraw/zinc/30/21/42/589302142.db2.gz XKASLSOEAYSIBQ-KXUCPTDWSA-N 1 3 224.308 -0.446 20 30 BBEDHO CC[C@H](C(=O)N[C@H]1CNC[C@@H]1C#N)[NH+](C)C ZINC000863585390 589302021 /nfs/dbraw/zinc/30/20/21/589302021.db2.gz XKASLSOEAYSIBQ-LPEHRKFASA-N 1 3 224.308 -0.446 20 30 BBEDHO CC[C@H](C(=O)N[C@@H]1CNC[C@H]1C#N)[NH+](C)C ZINC000863585391 589302078 /nfs/dbraw/zinc/30/20/78/589302078.db2.gz XKASLSOEAYSIBQ-OPRDCNLKSA-N 1 3 224.308 -0.446 20 30 BBEDHO C=C(C[NH+](C)C)C(=O)NCCN1CC[C@H](O)C1 ZINC000863833540 589322086 /nfs/dbraw/zinc/32/20/86/589322086.db2.gz RSNJAYJGYSXENB-NSHDSACASA-N 1 3 241.335 -0.713 20 30 BBEDHO C=C(Cl)C[C@@H](N)C(=O)NCCC[NH3+] ZINC000876504999 590204118 /nfs/dbraw/zinc/20/41/18/590204118.db2.gz GIVBCXAEWOUNET-SSDOTTSWSA-N 1 3 205.689 -0.079 20 30 BBEDHO C=C(Cl)C[C@H](N)C(=O)NCCC[NH3+] ZINC000876505000 590204473 /nfs/dbraw/zinc/20/44/73/590204473.db2.gz GIVBCXAEWOUNET-ZETCQYMHSA-N 1 3 205.689 -0.079 20 30 BBEDHO C=C(Cl)C[C@@H](N)C(=O)N[C@@H]1CC[NH2+]C1 ZINC000876510228 590205417 /nfs/dbraw/zinc/20/54/17/590205417.db2.gz KXIAJHZJHYCYGA-HTQZYQBOSA-N 1 3 217.700 -0.066 20 30 BBEDHO C=C(Cl)C[C@@H](N)C(=O)N[C@H]1CC[NH2+]C1 ZINC000876510261 590205711 /nfs/dbraw/zinc/20/57/11/590205711.db2.gz KXIAJHZJHYCYGA-JGVFFNPUSA-N 1 3 217.700 -0.066 20 30 BBEDHO C=C(Cl)C[C@H](N)C(=O)N[C@@H]1CC[NH2+]C1 ZINC000876510262 590205767 /nfs/dbraw/zinc/20/57/67/590205767.db2.gz KXIAJHZJHYCYGA-SFYZADRCSA-N 1 3 217.700 -0.066 20 30 BBEDHO C=C(Cl)C[C@H](N)C(=O)N[C@H]1CC[NH2+]C1 ZINC000876510264 590205215 /nfs/dbraw/zinc/20/52/15/590205215.db2.gz KXIAJHZJHYCYGA-YUMQZZPRSA-N 1 3 217.700 -0.066 20 30 BBEDHO C=C(Cl)C[C@@H](N)C(=O)NCC[NH2+]C ZINC000876519875 590206935 /nfs/dbraw/zinc/20/69/35/590206935.db2.gz BPTSLEJVAXJSKC-SSDOTTSWSA-N 1 3 205.689 -0.208 20 30 BBEDHO C=C(Cl)C[C@H](N)C(=O)NCC[NH2+]C ZINC000876519876 590206799 /nfs/dbraw/zinc/20/67/99/590206799.db2.gz BPTSLEJVAXJSKC-ZETCQYMHSA-N 1 3 205.689 -0.208 20 30 BBEDHO C=C(Cl)C[C@@H](N)C(=O)NCC[NH2+]CCOC ZINC000876792034 590241912 /nfs/dbraw/zinc/24/19/12/590241912.db2.gz RTTKNVFNLKCUFY-SECBINFHSA-N 1 3 249.742 -0.192 20 30 BBEDHO C=C(Cl)C[C@H](N)C(=O)NCC[NH2+]CCOC ZINC000876792036 590242201 /nfs/dbraw/zinc/24/22/01/590242201.db2.gz RTTKNVFNLKCUFY-VIFPVBQESA-N 1 3 249.742 -0.192 20 30 BBEDHO C=C(Cl)C[C@@H](N)C(=O)N[C@H](C)C[NH3+] ZINC000876806985 590244973 /nfs/dbraw/zinc/24/49/73/590244973.db2.gz WVZHZILBNNDATF-RNFRBKRXSA-N 1 3 205.689 -0.080 20 30 BBEDHO C=C(Cl)C[C@H](N)C(=O)N[C@H](C)C[NH3+] ZINC000876806986 590244907 /nfs/dbraw/zinc/24/49/07/590244907.db2.gz WVZHZILBNNDATF-RQJHMYQMSA-N 1 3 205.689 -0.080 20 30 BBEDHO C=C(Cl)C[C@H](N)C(=O)N1CCO[C@H](C[NH3+])C1 ZINC000876807713 590244891 /nfs/dbraw/zinc/24/48/91/590244891.db2.gz IXSVBBZXOSFUAG-BDAKNGLRSA-N 1 3 247.726 -0.358 20 30 BBEDHO C=C(Cl)C[C@@H](N)C(=O)N1CCO[C@@H](C[NH3+])C1 ZINC000876807714 590242451 /nfs/dbraw/zinc/24/24/51/590242451.db2.gz IXSVBBZXOSFUAG-DTWKUNHWSA-N 1 3 247.726 -0.358 20 30 BBEDHO C=C(Cl)C[C@H](N)C(=O)N1CCO[C@@H](C[NH3+])C1 ZINC000876807715 590242718 /nfs/dbraw/zinc/24/27/18/590242718.db2.gz IXSVBBZXOSFUAG-IUCAKERBSA-N 1 3 247.726 -0.358 20 30 BBEDHO C=C(Cl)C[C@@H](N)C(=O)N1CCO[C@H](C[NH3+])C1 ZINC000876807716 590242779 /nfs/dbraw/zinc/24/27/79/590242779.db2.gz IXSVBBZXOSFUAG-RKDXNWHRSA-N 1 3 247.726 -0.358 20 30 BBEDHO C=C(Cl)C[C@H](N)C(=O)N[C@@H](C)C[NH3+] ZINC000876829982 590247140 /nfs/dbraw/zinc/24/71/40/590247140.db2.gz WVZHZILBNNDATF-BQBZGAKWSA-N 1 3 205.689 -0.080 20 30 BBEDHO C=C(Cl)C[C@@H](N)C(=O)N[C@@H](C)C[NH3+] ZINC000876829983 590247197 /nfs/dbraw/zinc/24/71/97/590247197.db2.gz WVZHZILBNNDATF-NKWVEPMBSA-N 1 3 205.689 -0.080 20 30 BBEDHO C=C(Cl)C[C@H](N)C(=O)NC[C@H](C)[NH3+] ZINC000876836200 590247884 /nfs/dbraw/zinc/24/78/84/590247884.db2.gz QDPQJTHSVKCUHU-BQBZGAKWSA-N 1 3 205.689 -0.080 20 30 BBEDHO C=C(Cl)C[C@@H](N)C(=O)NC[C@H](C)[NH3+] ZINC000876836201 590248034 /nfs/dbraw/zinc/24/80/34/590248034.db2.gz QDPQJTHSVKCUHU-NKWVEPMBSA-N 1 3 205.689 -0.080 20 30 BBEDHO C=C(Cl)C[C@@H](N)C(=O)NC[C@@H](C)[NH3+] ZINC000876836202 590245413 /nfs/dbraw/zinc/24/54/13/590245413.db2.gz QDPQJTHSVKCUHU-RNFRBKRXSA-N 1 3 205.689 -0.080 20 30 BBEDHO C=C(Cl)C[C@H](N)C(=O)NC[C@@H](C)[NH3+] ZINC000876836203 590245510 /nfs/dbraw/zinc/24/55/10/590245510.db2.gz QDPQJTHSVKCUHU-RQJHMYQMSA-N 1 3 205.689 -0.080 20 30 BBEDHO C=C(Cl)C[C@H](N)C(=O)N[C@@H]1[C@H]2C[NH2+]C[C@H]21 ZINC000876858373 590250586 /nfs/dbraw/zinc/25/05/86/590250586.db2.gz CSVXYGKZQBSEQF-UYXSQOIJSA-N 1 3 229.711 -0.210 20 30 BBEDHO C=C(Cl)C[C@@H](N)C(=O)N[C@@H]1[C@H]2C[NH2+]C[C@H]21 ZINC000876858374 590250652 /nfs/dbraw/zinc/25/06/52/590250652.db2.gz CSVXYGKZQBSEQF-XAVMHZPKSA-N 1 3 229.711 -0.210 20 30 BBEDHO C=C(Cl)C[C@@H](N)C(=O)N(C)CC[NH3+] ZINC000876919485 590257478 /nfs/dbraw/zinc/25/74/78/590257478.db2.gz VGILKAHJKFOQIN-SSDOTTSWSA-N 1 3 205.689 -0.127 20 30 BBEDHO C=C(Cl)C[C@H](N)C(=O)N(C)CC[NH3+] ZINC000876919486 590257297 /nfs/dbraw/zinc/25/72/97/590257297.db2.gz VGILKAHJKFOQIN-ZETCQYMHSA-N 1 3 205.689 -0.127 20 30 BBEDHO C=C(Cl)C[C@@H](N)C(=O)NCCOCC[NH2+]C ZINC000877024264 590270492 /nfs/dbraw/zinc/27/04/92/590270492.db2.gz XJISUPUKIBBCRT-SECBINFHSA-N 1 3 249.742 -0.192 20 30 BBEDHO C=C(Cl)C[C@H](N)C(=O)NCCOCC[NH2+]C ZINC000877024265 590270583 /nfs/dbraw/zinc/27/05/83/590270583.db2.gz XJISUPUKIBBCRT-VIFPVBQESA-N 1 3 249.742 -0.192 20 30 BBEDHO C=C(Cl)C[C@@H](N)C(=O)NCCOCCC[NH3+] ZINC000877053058 590275262 /nfs/dbraw/zinc/27/52/62/590275262.db2.gz BGTKQMBAQYJSCB-SECBINFHSA-N 1 3 249.742 -0.062 20 30 BBEDHO C=C(Cl)C[C@H](N)C(=O)NCCOCCC[NH3+] ZINC000877053059 590275268 /nfs/dbraw/zinc/27/52/68/590275268.db2.gz BGTKQMBAQYJSCB-VIFPVBQESA-N 1 3 249.742 -0.062 20 30 BBEDHO C=C(Cl)C[C@@H](N)C(=O)N(C)CCOCC[NH3+] ZINC000877057190 590275815 /nfs/dbraw/zinc/27/58/15/590275815.db2.gz XCRYTTLASDZVNF-SECBINFHSA-N 1 3 249.742 -0.110 20 30 BBEDHO C=C(Cl)C[C@H](N)C(=O)N(C)CCOCC[NH3+] ZINC000877057191 590275880 /nfs/dbraw/zinc/27/58/80/590275880.db2.gz XCRYTTLASDZVNF-VIFPVBQESA-N 1 3 249.742 -0.110 20 30 BBEDHO C=C(CC[NH+](C)C)C(=O)N[C@@H](CO)CN(C)C ZINC000908202791 638610816 /nfs/dbraw/zinc/61/08/16/638610816.db2.gz XDUFSBIHOFAFMJ-LLVKDONJSA-N 1 3 243.351 -0.467 20 30 BBEDHO C=C(CC[NH+](C)C)C(=O)N[C@H](CO)CN(C)C ZINC000908202793 638608994 /nfs/dbraw/zinc/60/89/94/638608994.db2.gz XDUFSBIHOFAFMJ-NSHDSACASA-N 1 3 243.351 -0.467 20 30 BBEDHO C=C(C[NH+](C)C)C(=O)N(C)CCN(C)CCO ZINC000912604774 640131808 /nfs/dbraw/zinc/13/18/08/640131808.db2.gz PGGMFKLXHMAGHO-UHFFFAOYSA-N 1 3 243.351 -0.513 20 30 BBEDHO N#Cc1ccc(CC[NH2+]C(CN)CN)cc1 ZINC000923358519 644367693 /nfs/dbraw/zinc/36/76/93/644367693.db2.gz CNRBICBYTCFCMH-UHFFFAOYSA-N 1 3 218.304 -0.024 20 30 BBEDHO N#Cc1ccccc1CNC(CN)C[NH3+] ZINC000923358746 644368010 /nfs/dbraw/zinc/36/80/10/644368010.db2.gz GXEUMIMOCILCLK-UHFFFAOYSA-N 1 3 204.277 -0.066 20 30 BBEDHO C=CCC[C@@H](O)CN1CCNCC[NH2+]CC1 ZINC000923459811 644437332 /nfs/dbraw/zinc/43/73/32/644437332.db2.gz HIRKIVHYBJFXFC-GFCCVEGCSA-N 1 3 227.352 -0.192 20 30 BBEDHO C=CCC[C@H](O)CN1CCNCC[NH2+]CC1 ZINC000923459812 644436906 /nfs/dbraw/zinc/43/69/06/644436906.db2.gz HIRKIVHYBJFXFC-LBPRGKRZSA-N 1 3 227.352 -0.192 20 30 BBEDHO C=C(C[NH+](C)C)C(=O)NC[C@H]1C[C@@H](O)CN1C ZINC000924980572 646149868 /nfs/dbraw/zinc/14/98/68/646149868.db2.gz HDNYCRZZHDSGIG-GHMZBOCLSA-N 1 3 241.335 -0.715 20 30 BBEDHO C=C(C[NH+](C)C)C(=O)NC[C@H]1C[C@H](O)CN1C ZINC000924980574 646149033 /nfs/dbraw/zinc/14/90/33/646149033.db2.gz HDNYCRZZHDSGIG-MNOVXSKESA-N 1 3 241.335 -0.715 20 30 BBEDHO C=C(C[NH+](C)C)C(=O)NC[C@@H]1C[C@H](O)CN1C ZINC000924980577 646149453 /nfs/dbraw/zinc/14/94/53/646149453.db2.gz HDNYCRZZHDSGIG-QWRGUYRKSA-N 1 3 241.335 -0.715 20 30 BBEDHO C=C(C[NH+](C)C)C(=O)NC[C@@H]1C[C@@H](O)CN1C ZINC000924980579 646149226 /nfs/dbraw/zinc/14/92/26/646149226.db2.gz HDNYCRZZHDSGIG-WDEREUQCSA-N 1 3 241.335 -0.715 20 30 BBEDHO C=C(CC[NH+](C)C)C(=O)NCCN(C)CCO ZINC000924997829 711768035 /nfs/dbraw/zinc/76/80/35/711768035.db2.gz AKRQBULYKRMNNH-UHFFFAOYSA-N 1 3 243.351 -0.465 20 30 BBEDHO C=C(C[NH+](C)C)C(=O)NCCN(C)CCO ZINC000925002192 635839173 /nfs/dbraw/zinc/83/91/73/635839173.db2.gz RVLRPDXFDDXBAX-UHFFFAOYSA-N 1 3 229.324 -0.856 20 30 BBEDHO C#CC[NH2+][C@@H]1CCN(C(=O)[C@@H]2CCCN2C)C1 ZINC000967895348 642803531 /nfs/dbraw/zinc/80/35/31/642803531.db2.gz LGYZXZQPRPTRDR-NEPJUHHUSA-N 1 3 235.331 -0.096 20 30 BBEDHO C#CC[NH2+][C@@H]1CCN(C(=O)[C@H]2CCCN2C)C1 ZINC000967895353 642804667 /nfs/dbraw/zinc/80/46/67/642804667.db2.gz LGYZXZQPRPTRDR-VXGBXAGGSA-N 1 3 235.331 -0.096 20 30 BBEDHO C#CC[NH2+][C@@H]1CCN(C(=O)CN2CCCC2)C1 ZINC000970719380 643514388 /nfs/dbraw/zinc/51/43/88/643514388.db2.gz CSHLVWJTSKNGMM-GFCCVEGCSA-N 1 3 235.331 -0.094 20 30 BBEDHO C#CC[NH2+][C@H]1CCN(C(=O)[C@H]2CCCN2C)C1 ZINC001018628179 643002403 /nfs/dbraw/zinc/00/24/03/643002403.db2.gz LGYZXZQPRPTRDR-NWDGAFQWSA-N 1 3 235.331 -0.096 20 30 BBEDHO C#CC[NH2+][C@H]1CCN(C(=O)[C@@H]2CCCN2C)C1 ZINC001018628182 643003735 /nfs/dbraw/zinc/00/37/35/643003735.db2.gz LGYZXZQPRPTRDR-RYUDHWBXSA-N 1 3 235.331 -0.096 20 30 BBEDHO