smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCOC[C@@H](O)C[NH+]1CCCC1 34284736 1169069936 /nfs/dbraw/zinc/06/99/36/1169069936.db2.gz AGABAYNWJJETGT-JTQLQIEISA-N 1 0 185.267 0.646 40 30 ACEBRO C=CCOC[C@H](O)C[NH+]1CCCC1 34284735 1169070081 /nfs/dbraw/zinc/07/00/81/1169070081.db2.gz AGABAYNWJJETGT-SNVBAGLBSA-N 1 0 185.267 0.646 40 30 ACEBRO CC(C)C[C@@H]([NH3+])C(=O)[C@]1(C)CO1 209630247 1169323755 /nfs/dbraw/zinc/32/37/55/1169323755.db2.gz ASROSKVBCYFAHU-APPZFPTMSA-N 1 0 171.240 0.718 40 30 ACEBRO C[C@H]1[NH2+]C[C@@H]1C#N 260861572 1169450530 /nfs/dbraw/zinc/45/05/30/1169450530.db2.gz JPZTXARPEKYNPF-UHNVWZDZSA-N 1 0 96.133 0.118 40 30 ACEBRO C[C@@H]1[NH2+]C[C@H]1C#N 260861569 1169451357 /nfs/dbraw/zinc/45/13/57/1169451357.db2.gz JPZTXARPEKYNPF-CRCLSJGQSA-N 1 0 96.133 0.118 40 30 ACEBRO C[C@H]1[NH2+]C[C@H]1C#N 260861571 1169451964 /nfs/dbraw/zinc/45/19/64/1169451964.db2.gz JPZTXARPEKYNPF-RFZPGFLSSA-N 1 0 96.133 0.118 40 30 ACEBRO C[C@@H]1[NH2+]C[C@@H]1C#N 260861573 1169452518 /nfs/dbraw/zinc/45/25/18/1169452518.db2.gz JPZTXARPEKYNPF-WHFBIAKZSA-N 1 0 96.133 0.118 40 30 ACEBRO C#CC1(C)C[NH2+]C1 606300615 1169694218 /nfs/dbraw/zinc/69/42/18/1169694218.db2.gz YHIZQYVPVZNAOH-UHFFFAOYSA-N 1 0 95.145 0.229 40 30 ACEBRO CC([NH3+])c1ccc([N+](=O)[O-])cc1 1560410919 1170662004 /nfs/dbraw/zinc/66/20/04/1170662004.db2.gz YIUPRCNSZOHOHJ-UHFFFAOYSA-N 1 0 165.172 0.642 40 30 ACEBRO C[NH2+]CCCCC#N 34129854 572057493 /nfs/dbraw/zinc/05/74/93/572057493.db2.gz BGQUMUJMYOMMEO-UHFFFAOYSA-N 1 0 112.176 0.900 40 30 ACEBRO C#C[C@]12C[NH2+]C[C@H]1C2 307191118 572352931 /nfs/dbraw/zinc/35/29/31/572352931.db2.gz AFTJJOBLQKEHAM-RQJHMYQMSA-N 1 0 107.156 0.229 40 30 ACEBRO C#C[C@@]12C[NH2+]C[C@@H]1C2 307191109 572363616 /nfs/dbraw/zinc/36/36/16/572363616.db2.gz AFTJJOBLQKEHAM-NKWVEPMBSA-N 1 0 107.156 0.229 40 30 ACEBRO C=C[C@H](COC)[NH2+]C1CSC1 307936702 572796497 /nfs/dbraw/zinc/79/64/97/572796497.db2.gz YOWKRWGEZQZSMZ-SSDOTTSWSA-N 1 0 173.281 0.892 40 30 ACEBRO C=C[C@@H](COC)[NH2+]C1CSC1 307936706 572796921 /nfs/dbraw/zinc/79/69/21/572796921.db2.gz YOWKRWGEZQZSMZ-ZETCQYMHSA-N 1 0 173.281 0.892 40 30 ACEBRO C=CC[C@H]1C[NH2+]C[C@@H]1O 141273013 572928184 /nfs/dbraw/zinc/92/81/84/572928184.db2.gz VGJQQGSGOZRONE-BQBZGAKWSA-N 1 0 127.187 0.143 40 30 ACEBRO O=CCCC1CC[NH2+]CC1 104630456 573092837 /nfs/dbraw/zinc/09/28/37/573092837.db2.gz QFFQSKTUAWSTEQ-UHFFFAOYSA-N 1 0 141.214 0.965 40 30 ACEBRO C[N@@H+]1CCC[C@@H](C(=O)CC#N)C1 259054821 573252450 /nfs/dbraw/zinc/25/24/50/573252450.db2.gz CEFSYLDTGHIKJA-MRVPVSSYSA-N 1 0 166.224 0.811 40 30 ACEBRO C[N@@H+]1CCC[C@H](C(=O)CC#N)C1 259054825 573255881 /nfs/dbraw/zinc/25/58/81/573255881.db2.gz CEFSYLDTGHIKJA-QMMMGPOBSA-N 1 0 166.224 0.811 40 30 ACEBRO C[NH2+][C@H]1CN(C(=O)CC#N)CC[C@H]1C 117301226 573332165 /nfs/dbraw/zinc/33/21/65/573332165.db2.gz KEKLWZJZCPXANS-BDAKNGLRSA-N 1 0 195.266 0.356 40 30 ACEBRO C[NH+]1CC[C@@H]2O[C@H]2CC1 242649053 582535566 /nfs/dbraw/zinc/53/55/66/582535566.db2.gz RTAQVPROYQIUBR-BQBZGAKWSA-N 1 0 127.187 0.479 40 30 ACEBRO C[n+]1cccc(/C=N/C#N)c1 3013930 582698134 /nfs/dbraw/zinc/69/81/34/582698134.db2.gz FOYNANJZMMCZFE-BJMVGYQFSA-N 1 0 146.173 0.411 40 30 ACEBRO C#CCOc1cc(C)[nH+]c(NN)n1 87876927 491032511 /nfs/dbraw/zinc/03/25/11/491032511.db2.gz DPYUOJNYZGPMQX-UHFFFAOYSA-N 1 0 178.195 0.083 40 30 ACEBRO C=CC[C@H](CO)[NH2+]C1CSC1 307913509 491071411 /nfs/dbraw/zinc/07/14/11/491071411.db2.gz ZHGCNBVHQBFYGS-SSDOTTSWSA-N 1 0 173.281 0.628 40 30 ACEBRO C=CC[C@@H](CO)[NH2+]C1CSC1 307913510 491071475 /nfs/dbraw/zinc/07/14/75/491071475.db2.gz ZHGCNBVHQBFYGS-ZETCQYMHSA-N 1 0 173.281 0.628 40 30 ACEBRO N#CC[C@H]1CC[C@H]([NH3+])CO1 224689457 1188787504 /nfs/dbraw/zinc/78/75/04/1188787504.db2.gz OCSQESXXPDWNPC-NKWVEPMBSA-N 1 0 140.186 0.406 40 30 ACEBRO COC(=O)C(C)(C)/[NH+]=C\N(C)C 104293430 697633270 /nfs/dbraw/zinc/63/32/70/697633270.db2.gz HBYLQESTKHSIIL-TWGQIWQCSA-N 1 0 172.228 0.528 40 30 ACEBRO CC(C)C[C@@H]([NH3+])C(=O)[C@@]1(C)CO1 144300377 325624166 /nfs/dbraw/zinc/62/41/66/325624166.db2.gz ASROSKVBCYFAHU-VXNVDRBHSA-N 1 0 171.240 0.718 40 30 ACEBRO [NH3+][C@@H]1Cc2ccccc2N(O)C1=O 6117363 132181643 /nfs/dbraw/zinc/18/16/43/132181643.db2.gz HYTRYTZFJVVZAF-SSDOTTSWSA-N 1 0 178.191 0.292 40 30 ACEBRO C/C=C/C=[NH+]/n1cnnc1 408720343 133441729 /nfs/dbraw/zinc/44/17/29/133441729.db2.gz LIZYRVZCBJQFER-DSXPNFDZSA-N 1 0 136.158 0.688 40 30 ACEBRO C[C@@H](O)C[N+](=O)Cc1ccccc1 126541 342927222 /nfs/dbraw/zinc/92/72/22/342927222.db2.gz CDFNXGSTNUDVFW-LZUGORFDSA-N 1 0 179.219 0.997 40 30 ACEBRO CC[n+]1ccnc(C#N)c1 331922 342933501 /nfs/dbraw/zinc/93/35/01/342933501.db2.gz ILVSAEITFKFBGQ-UHFFFAOYSA-N 1 0 134.162 0.261 40 30 ACEBRO CC1=CC[N+](C)(C)[C@@H](C(N)=O)C1 1577767 342948902 /nfs/dbraw/zinc/94/89/02/342948902.db2.gz WCEZJELVURCEPR-MRVPVSSYSA-O 1 0 169.248 0.267 40 30 ACEBRO CCC(=O)C[n+]1ccccc1 1666374 342955579 /nfs/dbraw/zinc/95/55/79/342955579.db2.gz DWRCCOVJXUWDNJ-UHFFFAOYSA-N 1 0 150.201 0.953 40 30 ACEBRO C[NH+]=C(n1ccnc1)n1ccnc1 5543476 343004772 /nfs/dbraw/zinc/00/47/72/343004772.db2.gz BQUMWQFEOFCARW-UHFFFAOYSA-N 1 0 175.195 0.462 40 30 ACEBRO CC1=CC[N+](C)(C)[C@H](C(N)=O)C1 5707102 343006757 /nfs/dbraw/zinc/00/67/57/343006757.db2.gz WCEZJELVURCEPR-QMMMGPOBSA-O 1 0 169.248 0.267 40 30 ACEBRO CC(C)N(/C(N)=[NH+]\O)C(C)C 16082677 343043284 /nfs/dbraw/zinc/04/32/84/343043284.db2.gz VWDWFRVLJJOANL-UHFFFAOYSA-N 1 0 159.233 0.809 40 30 ACEBRO C[C@H]1CCC[C@@H](C)[N@@H+]1C/C(N)=N/O 19477366 343056080 /nfs/dbraw/zinc/05/60/80/343056080.db2.gz JPLUGANOTRHSBE-OCAPTIKFSA-N 1 0 185.271 0.996 40 30 in-vitro ACEBRO CCc1nnc(NC(=O)C[NH3+])s1 31959151 343094887 /nfs/dbraw/zinc/09/48/87/343094887.db2.gz FCOJFYYZDPWZEW-UHFFFAOYSA-N 1 0 186.240 0.647 40 30 ACEBRO C=CC[NH+]1CCC1 32182869 343100219 /nfs/dbraw/zinc/10/02/19/343100219.db2.gz KQWRILJSSKKQJM-UHFFFAOYSA-N 1 0 97.161 0.878 40 30 ACEBRO Cc1c[nH+]c(NN)c(C#N)c1 54159006 343318918 /nfs/dbraw/zinc/31/89/18/343318918.db2.gz OUFMRCRHUVIAPD-UHFFFAOYSA-N 1 0 148.169 0.547 40 30 ACEBRO C[N@@H+]1CC[C@H](C=O)C1 79436896 343589093 /nfs/dbraw/zinc/58/90/93/343589093.db2.gz SZCSQMWKHQABGW-LURJTMIESA-N 1 0 113.160 0.137 40 30 ACEBRO C[C@H]1C[NH2+]C[C@@H]1C#N 90399656 343675177 /nfs/dbraw/zinc/67/51/77/343675177.db2.gz WBLYMJRBDODQQF-WDSKDSINSA-N 1 0 110.160 0.365 40 30 ACEBRO C[N@@H+]1CC[C@@H]2O[C@@H]2C1 95097772 343682006 /nfs/dbraw/zinc/68/20/06/343682006.db2.gz NESUSYSTQOTTLQ-NTSWFWBYSA-N 1 0 113.160 0.089 40 30 ACEBRO C#CC1(O)[C@@H](C)C[N@H+](C)C[C@H]1C 94123 166013394 /nfs/dbraw/zinc/01/33/94/166013394.db2.gz MEUPVUHDKKWHNM-ULKQDVFKSA-N 1 0 167.252 0.568 40 30 ACEBRO C#CCCC[NH+](C)C 75421555 166016298 /nfs/dbraw/zinc/01/62/98/166016298.db2.gz IXRYRPFJSYUEDD-UHFFFAOYSA-N 1 0 111.188 0.961 40 30 ACEBRO C#CCC[N+](C)(C)C 1595946 166018476 /nfs/dbraw/zinc/01/84/76/166018476.db2.gz HDKUVCONOTUZOC-UHFFFAOYSA-N 1 0 112.196 0.716 40 30 ACEBRO C#CC[NH2+]CCCOCC 7538683 166021802 /nfs/dbraw/zinc/02/18/02/166021802.db2.gz CCZPEIZATFPMDZ-UHFFFAOYSA-N 1 0 141.214 0.636 40 30 ACEBRO C#CC[NH2+]C[C@@H](O)c1ccccc1 22076804 166023378 /nfs/dbraw/zinc/02/33/78/166023378.db2.gz QWXFUTQZHHPCIB-LLVKDONJSA-N 1 0 175.231 0.943 40 30 ACEBRO C#CC[NH2+]C[C@H](O)c1ccccc1 22076802 166023542 /nfs/dbraw/zinc/02/35/42/166023542.db2.gz QWXFUTQZHHPCIB-NSHDSACASA-N 1 0 175.231 0.943 40 30 ACEBRO C#CC[NH2+]Cc1ccccn1 19875690 166025067 /nfs/dbraw/zinc/02/50/67/166025067.db2.gz RCJKOKLCQLPSSB-UHFFFAOYSA-N 1 0 146.193 0.804 40 30 ACEBRO C#CCNc1cc(N)cc[nH+]1 236351177 166027389 /nfs/dbraw/zinc/02/73/89/166027389.db2.gz UEZVITFNOWWTRU-UHFFFAOYSA-N 1 0 147.181 0.709 40 30 ACEBRO C#CC[S+](C)C 5226555 166033660 /nfs/dbraw/zinc/03/36/60/166033660.db2.gz NZOCRIKNYDXGRM-UHFFFAOYSA-N 1 0 101.194 0.498 40 30 ACEBRO C#CC[n+]1ccc(C(=O)OCC)cc1 5461446 166033742 /nfs/dbraw/zinc/03/37/42/166033742.db2.gz BXLNTAVNZWWSLS-UHFFFAOYSA-N 1 0 190.222 0.784 40 30 ACEBRO C#CC[N+]1(C)CCC=C(C(=O)OC)C1 1748816 166033762 /nfs/dbraw/zinc/03/37/62/166033762.db2.gz KUTSLJBRLRXKJP-UHFFFAOYSA-N 1 0 194.254 0.569 40 30 ACEBRO C#CC[n+]1cccc(C(=O)OCC)c1 5461881 166034263 /nfs/dbraw/zinc/03/42/63/166034263.db2.gz VXKVOXYSURGUQJ-UHFFFAOYSA-N 1 0 190.222 0.784 40 30 ACEBRO C#CC[n+]1c(C)n(N)c2ccccc21 337513 166035874 /nfs/dbraw/zinc/03/58/74/166035874.db2.gz UFVQKVBTIKWKAU-UHFFFAOYSA-N 1 0 186.238 0.584 40 30 ACEBRO C#C[C@@]1(O)C[C@H](C)[N@@H+](C)C[C@H]1C 4898948 166036630 /nfs/dbraw/zinc/03/66/30/166036630.db2.gz FEJXBZLEEWFRFF-KXUCPTDWSA-N 1 0 167.252 0.711 40 30 ACEBRO C#C[C@@H]1NC(=O)[C@@H]1N(CC)CC 73332684 166036853 /nfs/dbraw/zinc/03/68/53/166036853.db2.gz SSRZWGRQVFFNEB-JGVFFNPUSA-N 1 0 166.224 0.669 40 30 ACEBRO C#C[C@@]1(O)C[C@H](C)[N@@H+](C)C[C@@H]1C 2329080 166037100 /nfs/dbraw/zinc/03/71/00/166037100.db2.gz FEJXBZLEEWFRFF-LPEHRKFASA-N 1 0 167.252 0.711 40 30 ACEBRO C#C[C@@]1(O)C[C@H](C)[N+](C)(C)C[C@H]1C 4687058 166037356 /nfs/dbraw/zinc/03/73/56/166037356.db2.gz GRWLMGUBLGXQIT-OUAUKWLOSA-N 1 0 182.287 0.855 40 30 ACEBRO C#C[C@@]1(O)C[C@@H](C)[N+](C)(C)C[C@H]1C 4687057 166037448 /nfs/dbraw/zinc/03/74/48/166037448.db2.gz GRWLMGUBLGXQIT-GMTAPVOTSA-N 1 0 182.287 0.855 40 30 ACEBRO C#C[C@@]1(O)C[C@@H](C)[N@@H+](C)C[C@H]1C 523003 166037511 /nfs/dbraw/zinc/03/75/11/166037511.db2.gz FEJXBZLEEWFRFF-OPRDCNLKSA-N 1 0 167.252 0.711 40 30 ACEBRO C#C[C@@H]1CC[NH2+]C1 144604302 166037721 /nfs/dbraw/zinc/03/77/21/166037721.db2.gz HIUIQKBMXNDIOB-ZCFIWIBFSA-N 1 0 95.145 0.229 40 30 ACEBRO C#C[C@@H]1NC(=O)[C@H]1N(CC)CC 73332685 166037798 /nfs/dbraw/zinc/03/77/98/166037798.db2.gz SSRZWGRQVFFNEB-YUMQZZPRSA-N 1 0 166.224 0.669 40 30 ACEBRO C#C[C@@]1(O)C[C@@H](C)[N@@H+](C)C[C@@H]1C 13563564 166037914 /nfs/dbraw/zinc/03/79/14/166037914.db2.gz FEJXBZLEEWFRFF-IVZWLZJFSA-N 1 0 167.252 0.711 40 30 ACEBRO C#C[C@H]([NH3+])c1cccnc1 83945105 166038891 /nfs/dbraw/zinc/03/88/91/166038891.db2.gz LAWYBAHDJWVASL-QMMMGPOBSA-N 1 0 132.166 0.715 40 30 ACEBRO C#C[C@H]([NH3+])c1ccncc1 83945110 166039279 /nfs/dbraw/zinc/03/92/79/166039279.db2.gz OEDDPJHLVXMEHM-QMMMGPOBSA-N 1 0 132.166 0.715 40 30 ACEBRO C#C[C@H]1CC[NH2+]C1 144604472 166039360 /nfs/dbraw/zinc/03/93/60/166039360.db2.gz HIUIQKBMXNDIOB-LURJTMIESA-N 1 0 95.145 0.229 40 30 ACEBRO C(#CC1CC[NH2+]CC1)c1cn[nH]c1 96509827 166045024 /nfs/dbraw/zinc/04/50/24/166045024.db2.gz ZDKCCWCXMCGFFX-UHFFFAOYSA-N 1 0 175.235 0.761 40 30 ACEBRO C(=NNC1=[NH+]CCN1)c1ccccc1 31716850 166045725 /nfs/dbraw/zinc/04/57/25/166045725.db2.gz CZLIEJNUJDLFKG-JYRVWZFOSA-N 1 0 188.234 0.569 40 30 ACEBRO C(=NNC1=[NH+]CCN1)c1ccccc1 1723359 166045955 /nfs/dbraw/zinc/04/59/55/166045955.db2.gz CZLIEJNUJDLFKG-MDWZMJQESA-N 1 0 188.234 0.569 40 30 ACEBRO CC(=NNC(N)=[NH2+])c1ccc(O)cc1 6373600 166050587 /nfs/dbraw/zinc/05/05/87/166050587.db2.gz FOVLDFFSVKHBAA-SDQBBNPISA-N 1 0 192.222 0.390 40 30 ACEBRO CC(=NNC(N)=[NH2+])c1cccc(O)c1 17326324 166050850 /nfs/dbraw/zinc/05/08/50/166050850.db2.gz QDVKJCCEHGLAFB-SDQBBNPISA-N 1 0 192.222 0.390 40 30 ACEBRO CC(=NNC(N)=[NH2+])c1cccnc1 17325443 166051247 /nfs/dbraw/zinc/05/12/47/166051247.db2.gz VKERJOXDBPBFMB-SDQBBNPISA-N 1 0 177.211 0.079 40 30 ACEBRO CC(=NNC(N)=[NH2+])c1ccccc1 5412146 166052121 /nfs/dbraw/zinc/05/21/21/166052121.db2.gz MRKZNCISKCWGLP-GHXNOFRVSA-N 1 0 176.223 0.684 40 30 ACEBRO CC(C)C(C)N=NC(N)=[NH2+] 4887341 166052144 /nfs/dbraw/zinc/05/21/44/166052144.db2.gz ZVZYLNZLEXSEBW-UITAMQMPSA-N 1 0 142.206 0.501 40 30 ACEBRO C/C(=N\N)c1cnc(N)nc1C 16941051 166053150 /nfs/dbraw/zinc/05/31/50/166053150.db2.gz FXSNFMAEUQPDLM-LFYBBSHMSA-N 1 0 165.200 0.050 40 30 ACEBRO CC(C)CC(C)N=NC(N)=[NH2+] 4917735 166055657 /nfs/dbraw/zinc/05/56/57/166055657.db2.gz LRAVLGSKASCYDE-POHAHGRESA-N 1 0 156.233 0.891 40 30 ACEBRO C/C(CC[NH+](C)C)=N\O 16958230 166055793 /nfs/dbraw/zinc/05/57/93/166055793.db2.gz PYKHJSHBCGXOGW-VOTSOKGWSA-N 1 0 130.191 0.788 40 30 ACEBRO CC(C)CC(C)N=NC(N)=[NH2+] 17013558 166056362 /nfs/dbraw/zinc/05/63/62/166056362.db2.gz LRAVLGSKASCYDE-UXBLZVDNSA-N 1 0 156.233 0.891 40 30 ACEBRO C/C(CC[NH+](C)C)=N/O 5566129 166056933 /nfs/dbraw/zinc/05/69/33/166056933.db2.gz PYKHJSHBCGXOGW-SREVYHEPSA-N 1 0 130.191 0.788 40 30 ACEBRO C/C(C=[N+](C)C)=C\N(C)C 95761458 166057105 /nfs/dbraw/zinc/05/71/05/166057105.db2.gz UHVBRWPQFAZRQA-UHFFFAOYSA-N 1 0 141.238 0.795 40 30 ACEBRO CNC(=[NH2+])NN=Cc1ccccc1 31949142 166069177 /nfs/dbraw/zinc/06/91/77/166069177.db2.gz JZRMENSRVKBFRF-GHXNOFRVSA-N 1 0 176.223 0.555 40 30 ACEBRO C/C=[NH+]\n1c(C)c(C#N)c(C#N)c1N 5566371 166069956 /nfs/dbraw/zinc/06/99/56/166069956.db2.gz FEOYBSSTYGNKKU-DXNYSGJVSA-N 1 0 187.206 0.976 40 30 ACEBRO C/C=[NH+]/n1c(C)c(C#N)c(C#N)c1N 104315343 166070192 /nfs/dbraw/zinc/07/01/92/166070192.db2.gz FEOYBSSTYGNKKU-QLKAYGNNSA-N 1 0 187.206 0.976 40 30 ACEBRO CNC(NCc1ccccc1)=[NH+]C 2041046 166070196 /nfs/dbraw/zinc/07/01/96/166070196.db2.gz NIVZHWNOUVJHKV-UHFFFAOYSA-N 1 0 177.251 0.981 40 30 world ACEBRO C[NH+]=C(C)NO 1585054 166070301 /nfs/dbraw/zinc/07/03/01/166070301.db2.gz JCAXHWPMKMMFKM-UHFFFAOYSA-N 1 0 88.110 0.013 40 30 ACEBRO CNC(NCc1ccccn1)=[NH+]C 58064548 166070404 /nfs/dbraw/zinc/07/04/04/166070404.db2.gz RWKICOFIKNJKFO-UHFFFAOYSA-N 1 0 178.239 0.376 40 30 ACEBRO CNC(=[NH2+])Nc1ncccc1[N+](=O)[O-] 225240532 166070741 /nfs/dbraw/zinc/07/07/41/166070741.db2.gz YYYNMMBLZCIHBE-UHFFFAOYSA-N 1 0 195.182 0.346 40 30 ACEBRO C[N+](=O)Cc1ccccn1 5592206 166071826 /nfs/dbraw/zinc/07/18/26/166071826.db2.gz YDGFMMLFHGZKQG-RMKNXTFCSA-N 1 0 136.154 0.641 40 30 ACEBRO C/[NH+]=C1\SCCN1CCO 5372263 166072616 /nfs/dbraw/zinc/07/26/16/166072616.db2.gz XCRBZMBVOKPHPW-SREVYHEPSA-N 1 0 160.242 0.013 40 30 ACEBRO C/[NH+]=C1\SC(C)(C)NN1C 17140477 166072674 /nfs/dbraw/zinc/07/26/74/166072674.db2.gz KYJYAILLUZDNKC-ALCCZGGFSA-N 1 0 159.258 0.892 40 30 ACEBRO C[N+](=O)Cc1cccnc1 6312772 166072698 /nfs/dbraw/zinc/07/26/98/166072698.db2.gz VNHLGMCLKIECOD-TWGQIWQCSA-N 1 0 136.154 0.641 40 30 ACEBRO C[N+](=O)Cc1ccc[nH]1 337385 166073094 /nfs/dbraw/zinc/07/30/94/166073094.db2.gz SCGVVGUSSQANES-YVMONPNESA-N 1 0 124.143 0.574 40 30 ACEBRO C1CC1C[N@@H+]1CC[C@@H]2O[C@@H]2C1 95097778 166086057 /nfs/dbraw/zinc/08/60/57/166086057.db2.gz IOGAOEMMRXPRPA-DTWKUNHWSA-N 1 0 153.225 0.870 40 30 ACEBRO C1CC[NH+](CCOC[C@@H]2CO2)CC1 95095884 166090665 /nfs/dbraw/zinc/09/06/65/166090665.db2.gz VIVJQHRQMZMPND-SNVBAGLBSA-N 1 0 185.267 0.888 40 30 ACEBRO C1CC[NH+](CCOC[C@H]2CO2)CC1 95095885 166092087 /nfs/dbraw/zinc/09/20/87/166092087.db2.gz VIVJQHRQMZMPND-JTQLQIEISA-N 1 0 185.267 0.888 40 30 ACEBRO C=C(C)C(=O)NCC[NH+](C)C 2571945 166113450 /nfs/dbraw/zinc/11/34/50/166113450.db2.gz DCBBWYIVFRLKCD-UHFFFAOYSA-N 1 0 156.229 0.240 40 30 ACEBRO C=C(C)C[NH2+]CCN 19364937 166121932 /nfs/dbraw/zinc/12/19/32/166121932.db2.gz DDOHLBXQNUTMBP-UHFFFAOYSA-N 1 0 114.192 0.111 40 30 in-vitro ACEBRO C=C(C)COC1C[NH2+]C1 42769817 166123550 /nfs/dbraw/zinc/12/35/50/166123550.db2.gz IRNLZWKJKCFUHQ-UHFFFAOYSA-N 1 0 127.187 0.551 40 30 ACEBRO C=C(C)[C@H](C)[NH3+] 39218600 166128897 /nfs/dbraw/zinc/12/88/97/166128897.db2.gz WRECWMOOUJKRLA-YFKPBYRVSA-N 1 0 85.150 0.910 40 30 ACEBRO C=C(Cl)C[NH2+]C 59015938 166135941 /nfs/dbraw/zinc/13/59/41/166135941.db2.gz MUDBBWMXLXNKTQ-UHFFFAOYSA-N 1 0 105.568 0.958 40 30 ACEBRO C=C1C[C@@H]([NH3+])[C@H](C(=O)OC)C1 39087893 166148643 /nfs/dbraw/zinc/14/86/43/166148643.db2.gz XWLSBUHERZZWCM-RNFRBKRXSA-N 1 0 155.197 0.453 40 30 ACEBRO C=C1C[C@H]([NH3+])[C@H](C(=O)OC)C1 3801192 166149890 /nfs/dbraw/zinc/14/98/90/166149890.db2.gz XWLSBUHERZZWCM-RQJHMYQMSA-N 1 0 155.197 0.453 40 30 ACEBRO C=C1C[C@H](C(=O)OC)[C@H]([NH3+])C1 17929 166150013 /nfs/dbraw/zinc/15/00/13/166150013.db2.gz XWLSBUHERZZWCM-NKWVEPMBSA-N 1 0 155.197 0.453 40 30 ACEBRO C=CCNC1=[NH+]CCS1 32187667 166161251 /nfs/dbraw/zinc/16/12/51/166161251.db2.gz RDBNJKNWWYRKGA-UHFFFAOYSA-N 1 0 142.227 0.865 40 30 ACEBRO C=CCNC(=[NH2+])NCc1ccccn1 58166041 166161551 /nfs/dbraw/zinc/16/15/51/166161551.db2.gz CSRXVYIPAJGSLC-UHFFFAOYSA-N 1 0 190.250 0.672 40 30 ACEBRO C=CCNC(=[NH2+])SC 2144812 166162130 /nfs/dbraw/zinc/16/21/30/166162130.db2.gz RMZRHPNTWXEESE-UHFFFAOYSA-N 1 0 130.216 0.850 40 30 ACEBRO C=CCC(N)=[NH2+] 1433223 166164327 /nfs/dbraw/zinc/16/43/27/166164327.db2.gz HBZBZNLEVRPSRL-UHFFFAOYSA-N 1 0 84.122 0.498 40 30 ACEBRO C=CCCN(CC=C)C(=O)CC[NH3+] 96523430 166166103 /nfs/dbraw/zinc/16/61/03/166166103.db2.gz RQKHQQXPPLRWMJ-UHFFFAOYSA-N 1 0 182.267 0.926 40 30 ACEBRO C=CCC[C@@H](O)C[NH3+] 26895198 166169797 /nfs/dbraw/zinc/16/97/97/166169797.db2.gz OKUFACNXCOEMNH-ZCFIWIBFSA-N 1 0 115.176 0.272 40 30 ACEBRO C=CCC[C@H](O)C[NH3+] 26895195 166169861 /nfs/dbraw/zinc/16/98/61/166169861.db2.gz OKUFACNXCOEMNH-LURJTMIESA-N 1 0 115.176 0.272 40 30 ACEBRO C=CCN(CC=C)CC[NH2+]C 20071258 166171530 /nfs/dbraw/zinc/17/15/30/166171530.db2.gz DBOWHUWIKRPNLJ-UHFFFAOYSA-N 1 0 154.257 0.880 40 30 ACEBRO C=CCN(CC=C)C(=O)C[NH2+]C1CC1 37395024 166174235 /nfs/dbraw/zinc/17/42/35/166174235.db2.gz UFRGXTOYIIQRDA-UHFFFAOYSA-N 1 0 194.278 0.939 40 30 ACEBRO C=CC[N@H+]1CCC=C1CN 100011349 166175186 /nfs/dbraw/zinc/17/51/86/166175186.db2.gz MZBGGZQXGJSFPH-UHFFFAOYSA-N 1 0 138.214 0.721 40 30 ACEBRO C=CCN1C(=O)CCC12CC[NH2+]CC2 306131855 166176274 /nfs/dbraw/zinc/17/62/74/166176274.db2.gz KQYXVCACEGULKF-UHFFFAOYSA-N 1 0 194.278 0.917 40 30 ACEBRO C=CCN1CC[C@@]2(CCC[NH2+]C2)C1=O 23508810 166179794 /nfs/dbraw/zinc/17/97/94/166179794.db2.gz GKAHXOJHDQKIMA-LLVKDONJSA-N 1 0 194.278 0.775 40 30 ACEBRO C=CCN1CC[C@]2(CCC[NH2+]C2)C1=O 23508813 166180025 /nfs/dbraw/zinc/18/00/25/166180025.db2.gz GKAHXOJHDQKIMA-NSHDSACASA-N 1 0 194.278 0.775 40 30 ACEBRO C=CCN1CC[C@H]1C(=O)OCC 62710189 166180547 /nfs/dbraw/zinc/18/05/47/166180547.db2.gz WKLDCJWOINIQCE-QMMMGPOBSA-N 1 0 169.224 0.810 40 30 ACEBRO C=CCNC(=O)C1CC[NH+](C)CC1 74707281 166183655 /nfs/dbraw/zinc/18/36/55/166183655.db2.gz JHJYLRNOHWCPSS-UHFFFAOYSA-N 1 0 182.267 0.630 40 30 ACEBRO C=CCNC(=O)C[NH2+]C1CC1 37386771 166184093 /nfs/dbraw/zinc/18/40/93/166184093.db2.gz NLYKIALHBZEQJX-UHFFFAOYSA-N 1 0 154.213 0.041 40 30 ACEBRO C=CCNC(=O)[C@@H]([NH3+])CC(C)C 11960869 166185220 /nfs/dbraw/zinc/18/52/20/166185220.db2.gz ZDXDRFDXFOVXLH-QMMMGPOBSA-N 1 0 170.256 0.662 40 30 ACEBRO C=CCNC(=O)[C@@H]([NH3+])CCSC 11754907 166186438 /nfs/dbraw/zinc/18/64/38/166186438.db2.gz UANMFSCYNYPOKA-ZETCQYMHSA-N 1 0 188.296 0.369 40 30 ACEBRO C=CC[NH2+]C[C@@H](C)C(=O)OC 35133550 166187634 /nfs/dbraw/zinc/18/76/34/166187634.db2.gz KLKOUNJSMIBQSL-SSDOTTSWSA-N 1 0 157.213 0.571 40 30 ACEBRO C=CC[NH2+]C[C@@H]1CCOC1 19875980 166187775 /nfs/dbraw/zinc/18/77/75/166187775.db2.gz FMWMQJJZSTUTFF-QMMMGPOBSA-N 1 0 141.214 0.799 40 30 ACEBRO C=CC[NH2+]C[C@H](C)C(=O)OC 35133549 166187911 /nfs/dbraw/zinc/18/79/11/166187911.db2.gz KLKOUNJSMIBQSL-ZETCQYMHSA-N 1 0 157.213 0.571 40 30 ACEBRO C=CCNCC[NH2+]CC=C 19366519 166187918 /nfs/dbraw/zinc/18/79/18/166187918.db2.gz KLGOMEZYSOZCCB-UHFFFAOYSA-N 1 0 140.230 0.538 40 30 ACEBRO C=CC[NH2+]C[C@H]1CCOC1 19875981 166187943 /nfs/dbraw/zinc/18/79/43/166187943.db2.gz FMWMQJJZSTUTFF-MRVPVSSYSA-N 1 0 141.214 0.799 40 30 ACEBRO C=CCNC[C@H](O)C[NH+](CC)CC 2044757 166187975 /nfs/dbraw/zinc/18/79/75/166187975.db2.gz KMPRAIZLCIPHAT-JTQLQIEISA-N 1 0 186.299 0.465 40 30 ACEBRO C=CCNC[C@@H](O)C[NH+](CC)CC 1681462 166188708 /nfs/dbraw/zinc/18/87/08/166188708.db2.gz KMPRAIZLCIPHAT-SNVBAGLBSA-N 1 0 186.299 0.465 40 30 ACEBRO C=CC[NH2+]CC1OCCCCO1 26504176 166188827 /nfs/dbraw/zinc/18/88/27/166188827.db2.gz QXIZYCMWFIWLBN-UHFFFAOYSA-N 1 0 171.240 0.915 40 30 ACEBRO C=CC[NH2+]Cc1cnc(N)nc1 62717375 166189205 /nfs/dbraw/zinc/18/92/05/166189205.db2.gz WOHPYPHFCUFKOK-UHFFFAOYSA-N 1 0 164.212 0.334 40 30 ACEBRO C=CC[NH2+]Cc1cnc(NC)nc1 62717454 166190534 /nfs/dbraw/zinc/19/05/34/166190534.db2.gz VJLDIGNLQHWZOG-UHFFFAOYSA-N 1 0 178.239 0.794 40 30 ACEBRO C=CCOCC[NH+](C)C 1604100 166195387 /nfs/dbraw/zinc/19/53/87/166195387.db2.gz OLYONRCXBJKEEM-UHFFFAOYSA-N 1 0 129.203 0.751 40 30 ACEBRO C=CCOCC(C)(C)[NH3+] 1604101 166195897 /nfs/dbraw/zinc/19/58/97/166195897.db2.gz OZOSUVGNHXJRQV-UHFFFAOYSA-N 1 0 129.203 0.926 40 30 ACEBRO C=CCOC1C[C@H]2COC[C@@H](C1)[NH2+]2 96083514 166195974 /nfs/dbraw/zinc/19/59/74/166195974.db2.gz UVGRUQBEDUSHBF-ULKQDVFKSA-N 1 0 183.251 0.708 40 30 ACEBRO C=CCOC1CC2(C[NH2+]C2)C1 96509243 166196168 /nfs/dbraw/zinc/19/61/68/166196168.db2.gz YJVMQXOQVYSWPW-UHFFFAOYSA-N 1 0 153.225 0.941 40 30 ACEBRO C=CCOCc1n[nH]c2c1C[NH2+]C2 306142022 166196193 /nfs/dbraw/zinc/19/61/93/166196193.db2.gz WNBCVAVPAJDBTH-UHFFFAOYSA-N 1 0 179.223 0.716 40 30 ACEBRO C=CC[C@@H]1O[C@@]1(O)C[NH2+]CC(C)C 1669873 166202188 /nfs/dbraw/zinc/20/21/88/166202188.db2.gz RWILGFAPFDBSMG-UWVGGRQHSA-N 1 0 185.267 0.896 40 30 ACEBRO C=CC[C@@H]1O[C@]1(O)C[NH2+]CC(C)C 1669874 166202606 /nfs/dbraw/zinc/20/26/06/166202606.db2.gz RWILGFAPFDBSMG-VHSXEESVSA-N 1 0 185.267 0.896 40 30 ACEBRO C=CC[C@H]1O[C@@]1(O)C[NH2+]CC(C)C 1669871 166205746 /nfs/dbraw/zinc/20/57/46/166205746.db2.gz RWILGFAPFDBSMG-ZJUUUORDSA-N 1 0 185.267 0.896 40 30 ACEBRO C=CC[C@H]1O[C@]1(O)C[NH2+]CC(C)C 1669872 166206069 /nfs/dbraw/zinc/20/60/69/166206069.db2.gz RWILGFAPFDBSMG-NXEZZACHSA-N 1 0 185.267 0.896 40 30 ACEBRO C=CC[N+]12CC=C(CO)[C@H]1[C@H](O)CC2 1752857 166206823 /nfs/dbraw/zinc/20/68/23/166206823.db2.gz ORWKIASDMCTNFC-UBNQGINQSA-N 1 0 196.270 0.055 40 30 ACEBRO C=CC[N+]12CC=C(CO)[C@H]1[C@@H](O)CC2 5208242 166206965 /nfs/dbraw/zinc/20/69/65/166206965.db2.gz ORWKIASDMCTNFC-NDQFZYFBSA-N 1 0 196.270 0.055 40 30 ACEBRO C=CC[n+]1cccc(C(N)=O)c1 1667315 166207039 /nfs/dbraw/zinc/20/70/39/166207039.db2.gz DDGGFHPNJTXXNE-UHFFFAOYSA-O 1 0 163.200 0.259 40 30 ACEBRO C=CCn1ccc(C[NH3+])n1 70631006 166208561 /nfs/dbraw/zinc/20/85/61/166208561.db2.gz OAPFAWCWGCCSKQ-UHFFFAOYSA-N 1 0 137.186 0.528 40 30 ACEBRO C=CCn1ccnc1CC[NH3+] 72210053 166210404 /nfs/dbraw/zinc/21/04/04/166210404.db2.gz MKBBOMCAXKGTFF-UHFFFAOYSA-N 1 0 151.213 0.570 40 30 ACEBRO C=C[C@@H](CO)[NH+](CC)CC 1733930 166213245 /nfs/dbraw/zinc/21/32/45/166213245.db2.gz GXMNWHAMSJWVHZ-QMMMGPOBSA-N 1 0 143.230 0.875 40 30 ACEBRO C=C[C@@H](O)C[NH+](C)C 2042252 166214447 /nfs/dbraw/zinc/21/44/47/166214447.db2.gz OVUWHOJLCSOVIU-ZCFIWIBFSA-N 1 0 115.176 0.095 40 30 ACEBRO C=C[C@@H](C[N+](C)(C)C)OC(C)=O 5857947 166214997 /nfs/dbraw/zinc/21/49/97/166214997.db2.gz UYPQKZSUJBLFBG-VIFPVBQESA-N 1 0 172.248 0.810 40 30 ACEBRO C=C[C@@H](O)C[N+](C)(C)C 1646379 166215147 /nfs/dbraw/zinc/21/51/47/166215147.db2.gz PJRHKIBMJVTTFM-SSDOTTSWSA-N 1 0 130.211 0.240 40 30 ACEBRO C=C[C@@]1(O)CCCC[C@@H]1[NH3+] 39122810 166217006 /nfs/dbraw/zinc/21/70/06/166217006.db2.gz LZKOLMJUTKEOTE-JGVFFNPUSA-N 1 0 141.214 0.805 40 30 ACEBRO C=C[C@H](CO)[NH+](CC)CC 2042249 166219250 /nfs/dbraw/zinc/21/92/50/166219250.db2.gz GXMNWHAMSJWVHZ-MRVPVSSYSA-N 1 0 143.230 0.875 40 30 ACEBRO C=C[C@H](C[N+](C)(C)C)OC(C)=O 1672190 166219839 /nfs/dbraw/zinc/21/98/39/166219839.db2.gz UYPQKZSUJBLFBG-SECBINFHSA-N 1 0 172.248 0.810 40 30 ACEBRO C=C[C@H](O)C[NH+](C)C 1733915 166219901 /nfs/dbraw/zinc/21/99/01/166219901.db2.gz OVUWHOJLCSOVIU-LURJTMIESA-N 1 0 115.176 0.095 40 30 ACEBRO C=C[C@H](O)C[N+](C)(C)C 6519609 166219998 /nfs/dbraw/zinc/21/99/98/166219998.db2.gz PJRHKIBMJVTTFM-ZETCQYMHSA-N 1 0 130.211 0.240 40 30 ACEBRO C=C[C@]1(O)CCCC[C@H]1[NH3+] 75528197 166221946 /nfs/dbraw/zinc/22/19/46/166221946.db2.gz LZKOLMJUTKEOTE-SFYZADRCSA-N 1 0 141.214 0.805 40 30 ACEBRO CC#CC[N+](C)(C)C 2001169 166228998 /nfs/dbraw/zinc/22/89/98/166228998.db2.gz CSEFQNIJCZAHTA-UHFFFAOYSA-N 1 0 112.196 0.716 40 30 ACEBRO CC(=O)C=C1C[NH2+]C1 39067710 166237014 /nfs/dbraw/zinc/23/70/14/166237014.db2.gz SLLJKZSOPMTOBM-UHFFFAOYSA-N 1 0 111.144 0.105 40 30 ACEBRO CC(=O)C[n+]1cccc(C)c1 2584220 166246907 /nfs/dbraw/zinc/24/69/07/166246907.db2.gz WZTKGFBJWOMMNR-UHFFFAOYSA-N 1 0 150.201 0.872 40 30 ACEBRO CC(=O)C[n+]1ccc(N(C)C)cc1 91690066 166246933 /nfs/dbraw/zinc/24/69/33/166246933.db2.gz YPXDMCRFHMNBQW-UHFFFAOYSA-N 1 0 179.243 0.629 40 30 ACEBRO CC(=O)NCC#CC[NH+]1CCCCC1 75164742 166269379 /nfs/dbraw/zinc/26/93/79/166269379.db2.gz LTRGQQAGFNOICF-UHFFFAOYSA-N 1 0 194.278 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169104577 /nfs/dbraw/zinc/10/45/77/169104577.db2.gz YHMZOOLRFCGOER-UHFFFAOYSA-N 1 0 162.196 0.121 40 30 ACEBRO N#C[C@@H]1CC[C@@H]([NH3+])C1 82411848 169107576 /nfs/dbraw/zinc/10/75/76/169107576.db2.gz PKTNSCWXNMMDQK-PHDIDXHHSA-N 1 0 110.160 0.637 40 30 ACEBRO N#C[C@@H]1CC[C@H]([NH3+])C1 82411847 169107674 /nfs/dbraw/zinc/10/76/74/169107674.db2.gz PKTNSCWXNMMDQK-RITPCOANSA-N 1 0 110.160 0.637 40 30 ACEBRO N#C[C@@H]1[C@@H]2CC[C@H]1C[NH2+]C2 261506875 169109565 /nfs/dbraw/zinc/10/95/65/169109565.db2.gz BVPPILBMDPTIOZ-RNLVFQAGSA-N 1 0 136.198 0.756 40 30 ACEBRO N#C[C@@H]1C[C@@H]2C[C@H]1C[NH2+]2 39094808 169109659 /nfs/dbraw/zinc/10/96/59/169109659.db2.gz ZYGSYWNTOIZIMA-LYFYHCNISA-N 1 0 122.171 0.508 40 30 ACEBRO N#C[C@H]1CC[C@H]([NH3+])C1 82411849 169112258 /nfs/dbraw/zinc/11/22/58/169112258.db2.gz PKTNSCWXNMMDQK-WDSKDSINSA-N 1 0 110.160 0.637 40 30 ACEBRO N#C[C@H]1CNCCS1 34060361 169112836 /nfs/dbraw/zinc/11/28/36/169112836.db2.gz NVKWKKWDJOKIQU-YFKPBYRVSA-N 1 0 128.200 0.215 40 30 ACEBRO N#Cc1cc2ccccc2c[n+]1N 162440 169117994 /nfs/dbraw/zinc/11/79/94/169117994.db2.gz COWWRASJIYYNSJ-UHFFFAOYSA-N 1 0 170.195 0.713 40 30 ACEBRO N#Cc1ccc(C2=[NH+]CCN2)cc1 35975667 169119568 /nfs/dbraw/zinc/11/95/68/169119568.db2.gz QSYOBRLVRMIBRU-UHFFFAOYSA-N 1 0 171.203 0.908 40 30 ACEBRO N#Cc1ccc(C(N)=[NH2+])nc1 71186746 169120187 /nfs/dbraw/zinc/12/01/87/169120187.db2.gz DVERHBUROPOCCF-UHFFFAOYSA-N 1 0 146.153 0.237 40 30 ACEBRO N#Cc1ccc(C=NNC(N)=[NH2+])cc1 6058412 169120534 /nfs/dbraw/zinc/12/05/34/169120534.db2.gz AHDLOWPJHUIHGF-MLPAPPSSSA-N 1 0 187.206 0.166 40 30 ACEBRO N#Cc1ccc(C(=[NH2+])NO)cc1 26898993 169120609 /nfs/dbraw/zinc/12/06/09/169120609.db2.gz ZLLAUULXYBIJBX-UHFFFAOYSA-N 1 0 161.164 0.862 40 30 ACEBRO N#Cc1ccc(C[NH2+]CCO)cc1 34937565 169121058 /nfs/dbraw/zinc/12/10/58/169121058.db2.gz QHJTWTBZDNDQEC-UHFFFAOYSA-N 1 0 176.219 0.640 40 30 ACEBRO N#Cc1ccc(CNC(=O)C[NH3+])cc1 37748530 169122344 /nfs/dbraw/zinc/12/23/44/169122344.db2.gz UESUVGHSSHBGRP-UHFFFAOYSA-N 1 0 189.218 0.133 40 30 ACEBRO N#Cc1cccc(C(N)=[NH2+])n1 71186745 169124281 /nfs/dbraw/zinc/12/42/81/169124281.db2.gz WVWYJLCNIOXWNO-UHFFFAOYSA-N 1 0 146.153 0.237 40 30 ACEBRO N#Cc1cccc(CNC(=O)C[NH3+])c1 37748633 169124291 /nfs/dbraw/zinc/12/42/91/169124291.db2.gz IAWLQDSHTHNNOQ-UHFFFAOYSA-N 1 0 189.218 0.133 40 30 ACEBRO N#Cc1cccc(C[NH3+])n1 35569314 169124669 /nfs/dbraw/zinc/12/46/69/169124669.db2.gz AICNXKADGVNNQK-UHFFFAOYSA-N 1 0 133.154 0.412 40 30 ACEBRO N#Cc1cccnc1O[C@@H]1CC[NH2+]C1 51868464 169127100 /nfs/dbraw/zinc/12/71/00/169127100.db2.gz VXZGANFDYROZQU-SECBINFHSA-N 1 0 189.218 0.694 40 30 ACEBRO N#Cc1ccnc(C(N)=[NH2+])c1 71186747 169127454 /nfs/dbraw/zinc/12/74/54/169127454.db2.gz SHUWSEFHKSWMIZ-UHFFFAOYSA-N 1 0 146.153 0.237 40 30 ACEBRO N#Cc1cccnc1O[C@H]1CC[NH2+]C1 51868467 169127630 /nfs/dbraw/zinc/12/76/30/169127630.db2.gz VXZGANFDYROZQU-VIFPVBQESA-N 1 0 189.218 0.694 40 30 ACEBRO N#Cc1cnc2c(c1)CC[NH2+]C2 82405508 169128727 /nfs/dbraw/zinc/12/87/27/169128727.db2.gz BGVMPGDVBNGEAN-UHFFFAOYSA-N 1 0 159.192 0.599 40 30 ACEBRO N#Cc1cnc2c(c1)C[NH2+]CC2 82405507 169129146 /nfs/dbraw/zinc/12/91/46/169129146.db2.gz DEXRVHNWNIHGJZ-UHFFFAOYSA-N 1 0 159.192 0.599 40 30 ACEBRO N#Cc1coc(C[NH3+])c1 36455546 169129812 /nfs/dbraw/zinc/12/98/12/169129812.db2.gz XCTNQPYJQUEHLF-UHFFFAOYSA-N 1 0 122.127 0.610 40 30 ACEBRO N[NH+]=Cc1cccc(N)c1 98175241 169134042 /nfs/dbraw/zinc/13/40/42/169134042.db2.gz UDJMNKIDQBTZLW-BJMVGYQFSA-N 1 0 135.170 0.561 40 30 ACEBRO [NH2+]=CNOC(=O)c1ccccc1 6514679 169134555 /nfs/dbraw/zinc/13/45/55/169134555.db2.gz JDAMZTNDFOBTES-UHFFFAOYSA-N 1 0 164.164 0.745 40 30 ACEBRO N[NH+]=C(N)c1ccccc1 1704241 169134912 /nfs/dbraw/zinc/13/49/12/169134912.db2.gz LPNPFQNKOSDVTM-UHFFFAOYSA-N 1 0 135.170 0.266 40 30 ACEBRO N/[NH+]=C/c1ccc(N)cc1 98175240 169134983 /nfs/dbraw/zinc/13/49/83/169134983.db2.gz SEFDCFLYBJVLQZ-BJMVGYQFSA-N 1 0 135.170 0.561 40 30 ACEBRO NC(=[NH2+])/N=C/c1ccc2c(c1)OCO2 16430984 169135670 /nfs/dbraw/zinc/13/56/70/169135670.db2.gz TYLNKKGLYPXMKO-UUILKARUSA-N 1 0 191.190 0.728 40 30 ACEBRO NC(=[NH2+])NN=Cc1cccc(O)c1 1692408 169137312 /nfs/dbraw/zinc/13/73/12/169137312.db2.gz WKGFYPRIZDQIRX-VZUCSPMQSA-N 1 0 178.195 0.209 40 30 ACEBRO NC(=[NH2+])NN=Cc1ccc(F)cc1 31647886 169137330 /nfs/dbraw/zinc/13/73/30/169137330.db2.gz GFXHHBYJHQAIHD-XGICHPGQSA-N 1 0 180.186 0.643 40 30 ACEBRO NC(=[NH2+])NN=Cc1ccc([N+](=O)[O-])o1 1693513 169137350 /nfs/dbraw/zinc/13/73/50/169137350.db2.gz ZGJOBTCQXNGPBN-YCRREMRBSA-N 1 0 197.154 0.005 40 30 in-man ACEBRO NC(=[NH2+])NN=Cc1cccc(O)c1 31647615 169137502 /nfs/dbraw/zinc/13/75/02/169137502.db2.gz WKGFYPRIZDQIRX-WZUFQYTHSA-N 1 0 178.195 0.209 40 30 ACEBRO NC(=[NH2+])N=NCCc1ccccc1 4758326 169137565 /nfs/dbraw/zinc/13/75/65/169137565.db2.gz KWPMVGSBZQXSQB-KPKJPENVSA-N 1 0 176.223 0.698 40 30 ACEBRO NC(=[NH2+])NN=Cc1ccc(O)cc1 240526 169137586 /nfs/dbraw/zinc/13/75/86/169137586.db2.gz XIZFYHNEWSJHQI-VZUCSPMQSA-N 1 0 178.195 0.209 40 30 ACEBRO NC(=[NH2+])NN=Cc1ccc(F)cc1 240519 169138036 /nfs/dbraw/zinc/13/80/36/169138036.db2.gz GFXHHBYJHQAIHD-LFYBBSHMSA-N 1 0 180.186 0.643 40 30 ACEBRO NC(=[NH2+])NN=Cc1ccc([N+](=O)[O-])o1 8614332 169138042 /nfs/dbraw/zinc/13/80/42/169138042.db2.gz ZGJOBTCQXNGPBN-OQFOIZHKSA-N 1 0 197.154 0.005 40 30 ACEBRO NC(=[NH2+])NN=Cc1ccccc1F 1694516 169138543 /nfs/dbraw/zinc/13/85/43/169138543.db2.gz XLPREVCRVGMZKS-LFYBBSHMSA-N 1 0 180.186 0.643 40 30 ACEBRO NC(=[NH2+])NN=Cc1ccc([N+](=O)[O-])o1 252448661 169140108 /nfs/dbraw/zinc/14/01/08/169140108.db2.gz ZGJOBTCQXNGPBN-UHFFFAOYSA-N 1 0 197.154 0.005 40 30 ACEBRO [NH3+]CCC/C(=N/O)c1ccncc1 100388459 169178521 /nfs/dbraw/zinc/17/85/21/169178521.db2.gz UGXFGIDKODOJKJ-XFXZXTDPSA-N 1 0 179.223 0.999 40 30 ACEBRO [NH3+]CCC/C(=N\O)c1cccnc1 6667069 169178688 /nfs/dbraw/zinc/17/86/88/169178688.db2.gz FESIRUOSYRBYCW-FMIVXFBMSA-N 1 0 179.223 0.999 40 30 ACEBRO [NH3+]CCC/C(=N/O)c1ccccn1 100388465 169178841 /nfs/dbraw/zinc/17/88/41/169178841.db2.gz MZNZDPORPJNLGN-XFXZXTDPSA-N 1 0 179.223 0.999 40 30 ACEBRO [NH3+]CCCC(=NO)c1ccncc1 255004214 169178873 /nfs/dbraw/zinc/17/88/73/169178873.db2.gz UGXFGIDKODOJKJ-UHFFFAOYSA-N 1 0 179.223 0.999 40 30 ACEBRO [NH3+]CCC/C(=N\O)c1ccncc1 6732075 169178942 /nfs/dbraw/zinc/17/89/42/169178942.db2.gz UGXFGIDKODOJKJ-FMIVXFBMSA-N 1 0 179.223 0.999 40 30 ACEBRO [NH3+]CCCC(=NO)c1ccccn1 255004084 169178955 /nfs/dbraw/zinc/17/89/55/169178955.db2.gz MZNZDPORPJNLGN-UHFFFAOYSA-N 1 0 179.223 0.999 40 30 ACEBRO [NH3+]CCCC(=NO)c1cccnc1 255003891 169178976 /nfs/dbraw/zinc/17/89/76/169178976.db2.gz FESIRUOSYRBYCW-UHFFFAOYSA-N 1 0 179.223 0.999 40 30 ACEBRO [NH3+]CCC/C(=N/O)c1cccnc1 83295833 169179315 /nfs/dbraw/zinc/17/93/15/169179315.db2.gz FESIRUOSYRBYCW-XFXZXTDPSA-N 1 0 179.223 0.999 40 30 ACEBRO [NH3+]CCC/C(=N\O)c1ccccn1 6732077 169179605 /nfs/dbraw/zinc/17/96/05/169179605.db2.gz MZNZDPORPJNLGN-FMIVXFBMSA-N 1 0 179.223 0.999 40 30 ACEBRO N[NH+]=Cc1ccc2[nH]nc(N)c2c1 254869515 169233911 /nfs/dbraw/zinc/23/39/11/169233911.db2.gz KAETZMKTYPAXNE-UHFFFAOYSA-N 1 0 175.195 0.438 40 30 ACEBRO [NH3+][C@@H](C=O)Cc1ccccc1 104555850 169243035 /nfs/dbraw/zinc/24/30/35/169243035.db2.gz CQIUZHAQYHXKRY-SECBINFHSA-N 1 0 149.193 0.755 40 30 ACEBRO O/N=C1\CCC[NH2+]CC1 26895559 169315083 /nfs/dbraw/zinc/31/50/83/169315083.db2.gz HYGKCXLKLQNZBB-SOFGYWHQSA-N 1 0 128.175 0.590 40 30 ACEBRO O=C1C=CC(=C2NC=C(O)C=[NH+]2)C=C1 403188 169366864 /nfs/dbraw/zinc/36/68/64/169366864.db2.gz VCVPXAPIDAKQDU-UHFFFAOYSA-N 1 0 188.186 0.967 40 30 ACEBRO O=C1CCCC2=[NH+]CCNC=C12 20674248 169370742 /nfs/dbraw/zinc/37/07/42/169370742.db2.gz RQGFFPNPSJQUGH-UHFFFAOYSA-N 1 0 164.208 0.668 40 30 ACEBRO O=C1C[n+]2ccccc2CO1 2029233 169382861 /nfs/dbraw/zinc/38/28/61/169382861.db2.gz BQYKOEMTBOQPHT-UHFFFAOYSA-N 1 0 150.157 0.031 40 30 ACEBRO O=CC12CC[NH+](CC1)CC2 95933671 169395677 /nfs/dbraw/zinc/39/56/77/169395677.db2.gz LJSJRQBQGMLHHU-UHFFFAOYSA-N 1 0 139.198 0.671 40 30 ACEBRO O=CC[NH+]1CCCC1 43803167 169396963 /nfs/dbraw/zinc/39/69/63/169396963.db2.gz QIQRCPPUXQAGLN-UHFFFAOYSA-N 1 0 113.160 0.281 40 30 ACEBRO O=C[C@@H]1CC2CC[NH+]1CC2 34112012 169399849 /nfs/dbraw/zinc/39/98/49/169399849.db2.gz MPPPMYRPVLJNRU-QMMMGPOBSA-N 1 0 139.198 0.670 40 30 ACEBRO N#[N+]CC(=O)C#Cc1ccccc1 98090999 169468682 /nfs/dbraw/zinc/46/86/82/169468682.db2.gz XVNUATUUQHXAPA-UHFFFAOYSA-N 1 0 170.171 0.908 40 30 in-vitro ACEBRO C[N+](C)(C)[C@H](C(N)=O)c1ccccc1 1690760 171000928 /nfs/dbraw/zinc/00/09/28/171000928.db2.gz AEIBSBGLIAKXNB-JTQLQIEISA-O 1 0 193.270 0.919 40 30 ACEBRO CC[n+]1ccc(C#N)cc1 1712160 171001268 /nfs/dbraw/zinc/00/12/68/171001268.db2.gz PQYVXRUPWMDYRR-UHFFFAOYSA-N 1 0 133.174 0.866 40 30 ACEBRO CC[n+]1cccc(C#N)c1 1723778 171002406 /nfs/dbraw/zinc/00/24/06/171002406.db2.gz SYNMYUXNPWDHQX-UHFFFAOYSA-N 1 0 133.174 0.866 40 30 ACEBRO O=[N+](CCO)Cc1ccccc1 1871506 171003664 /nfs/dbraw/zinc/00/36/64/171003664.db2.gz QRDLNGYHILIGFJ-NTMALXAHSA-N 1 0 165.192 0.608 40 30 ACEBRO O=[N+](CCO)Cc1ccccc1 2041513 171004259 /nfs/dbraw/zinc/00/42/59/171004259.db2.gz QRDLNGYHILIGFJ-CSKARUKUSA-N 1 0 165.192 0.608 40 30 ACEBRO C[N+](C)=CCl 2539429 171006734 /nfs/dbraw/zinc/00/67/34/171006734.db2.gz RXFZQWIYCJKAMJ-UHFFFAOYSA-N 1 0 92.549 0.526 40 30 ACEBRO C=CC#CC[N+](C)(C)CC(=O)OC 3164410 171009183 /nfs/dbraw/zinc/00/91/83/171009183.db2.gz ALXSNWIWBMIJOZ-UHFFFAOYSA-N 1 0 182.243 0.425 40 30 ACEBRO C[S+]1CCSCC1 5188013 171016671 /nfs/dbraw/zinc/01/66/71/171016671.db2.gz KGZIOZNPZUSXFD-UHFFFAOYSA-N 1 0 135.277 0.981 40 30 ACEBRO N#CC(C#N)[C@H]1C[NH+]2CCC1CC2 5572684 171017489 /nfs/dbraw/zinc/01/74/89/171017489.db2.gz BUKCFODSLIUASM-JTQLQIEISA-N 1 0 175.235 0.992 40 30 ACEBRO CCOC(=O)C[C@@H]([NH3+])/C(C)=N\O 5618601 171017597 /nfs/dbraw/zinc/01/75/97/171017597.db2.gz FGTNSRXXRGTNNT-QFBUEOOFSA-N 1 0 174.200 0.117 40 30 ACEBRO CCC[NH+]=C(C)NO 5964868 171018666 /nfs/dbraw/zinc/01/86/66/171018666.db2.gz KITRWGMURMBSJN-UHFFFAOYSA-N 1 0 116.164 0.794 40 30 ACEBRO CC(=CC(C)C)N=NC(N)=[NH2+] 6022360 171019171 /nfs/dbraw/zinc/01/91/71/171019171.db2.gz VYNVFQHQJPGQRF-UXBLZVDNSA-N 1 0 154.217 0.602 40 30 ACEBRO CN(C)C(=[NH2+])NC(=S)N(C)C 6371863 171019756 /nfs/dbraw/zinc/01/97/56/171019756.db2.gz DWZODODCYURGCP-UHFFFAOYSA-N 1 0 174.273 0.330 40 30 ACEBRO C[N+](C)(C)[C@@H](C(N)=O)c1ccccc1 6519634 171020712 /nfs/dbraw/zinc/02/07/12/171020712.db2.gz AEIBSBGLIAKXNB-SNVBAGLBSA-O 1 0 193.270 0.919 40 30 ACEBRO N#CCCN1CCC(=[NH2+])NC1=NC#N 16940919 171031400 /nfs/dbraw/zinc/03/14/00/171031400.db2.gz NIXQCKQMXPCQKD-UHFFFAOYSA-N 1 0 190.210 0.010 40 30 ACEBRO CCOC(=O)C[C@@H]([NH3+])/C(C)=N/O 17142413 171031598 /nfs/dbraw/zinc/03/15/98/171031598.db2.gz FGTNSRXXRGTNNT-KCXGFMAWSA-N 1 0 174.200 0.117 40 30 ACEBRO C[n+]1ccc(/C=N/O)cc1 17173985 171031608 /nfs/dbraw/zinc/03/16/08/171031608.db2.gz RYQHXWDFNMMYSD-UHFFFAOYSA-O 1 0 137.162 0.319 40 30 ACEBRO CC(C)CN=NC(N)=[NH2+] 17352541 171031877 /nfs/dbraw/zinc/03/18/77/171031877.db2.gz BJZSFJWCWUWQQS-BAQGIRSFSA-N 1 0 128.179 0.111 40 30 ACEBRO CC(=CC(C)C)N=NC(N)=[NH2+] 17355225 171032314 /nfs/dbraw/zinc/03/23/14/171032314.db2.gz VYNVFQHQJPGQRF-POHAHGRESA-N 1 0 154.217 0.812 40 30 ACEBRO CCC/[NH+]=C/c1cnc(C#N)c(N)n1 18141746 171033112 /nfs/dbraw/zinc/03/31/12/171033112.db2.gz YUKXPWAIYRHZBJ-LFYBBSHMSA-N 1 0 189.222 0.759 40 30 ACEBRO CN(CCC#N)C1CC[NH+](C)CC1 19441281 171034240 /nfs/dbraw/zinc/03/42/40/171034240.db2.gz UFVHSPOPQYZHNR-UHFFFAOYSA-N 1 0 181.283 0.926 40 30 in-vitro ACEBRO C[NH+]1CCC2(CC1)CO2 21982449 171041095 /nfs/dbraw/zinc/04/10/95/171041095.db2.gz MAHAWHHIYVFTTF-UHFFFAOYSA-N 1 0 127.187 0.481 40 30 ACEBRO C[N@@H+]1CCCC[C@@H]1C=O 34165097 171053160 /nfs/dbraw/zinc/05/31/60/171053160.db2.gz HBQKERHWQDYYEM-SSDOTTSWSA-N 1 0 127.187 0.670 40 30 ACEBRO C[N@@H+]1CCCC[C@H]1C=O 34165098 171053221 /nfs/dbraw/zinc/05/32/21/171053221.db2.gz HBQKERHWQDYYEM-ZETCQYMHSA-N 1 0 127.187 0.670 40 30 ACEBRO N#Cc1ccccc1C[NH2+]CCO 35116486 171058250 /nfs/dbraw/zinc/05/82/50/171058250.db2.gz WMYIIYCQNVEBRO-UHFFFAOYSA-N 1 0 176.219 0.640 40 30 ACEBRO N#CCCN1CCC[NH2+]CC1 37037704 171063314 /nfs/dbraw/zinc/06/33/14/171063314.db2.gz BBPRGZHHAYZFGK-UHFFFAOYSA-N 1 0 153.229 0.195 40 30 ACEBRO N#CCCCCN1CCC[NH2+]CC1 37399815 171063963 /nfs/dbraw/zinc/06/39/63/171063963.db2.gz LWSCLJDSPHGZIH-UHFFFAOYSA-N 1 0 181.283 0.976 40 30 ACEBRO N#CCCCCN1CC[NH2+]CC1 37399636 171064385 /nfs/dbraw/zinc/06/43/85/171064385.db2.gz BBVCKSGRTZORPX-UHFFFAOYSA-N 1 0 167.256 0.585 40 30 ACEBRO N#Cc1ccc([C@H](O)C[NH3+])cc1 37872019 171066124 /nfs/dbraw/zinc/06/61/24/171066124.db2.gz IAHPFKGGAWAPLY-SECBINFHSA-N 1 0 162.192 0.550 40 30 ACEBRO N#Cc1ccc([C@@H]2C[NH2+]CCN2)cc1 38531756 171069896 /nfs/dbraw/zinc/06/98/96/171069896.db2.gz XIBWDDFMRMJKHQ-NSHDSACASA-N 1 0 187.246 0.792 40 30 ACEBRO N#Cc1ccc([C@H]2C[NH2+]CCN2)cc1 38531757 171070148 /nfs/dbraw/zinc/07/01/48/171070148.db2.gz XIBWDDFMRMJKHQ-LLVKDONJSA-N 1 0 187.246 0.792 40 30 ACEBRO N#C[C@@H](N)Cc1cccnc1 39050066 171071313 /nfs/dbraw/zinc/07/13/13/171071313.db2.gz PZJPOQHJIOSAEC-QMMMGPOBSA-N 1 0 147.181 0.475 40 30 ACEBRO N#C[C@@H](N)Cc1ccncc1 39050070 171071332 /nfs/dbraw/zinc/07/13/32/171071332.db2.gz OGEPGALABKTVMY-QMMMGPOBSA-N 1 0 147.181 0.475 40 30 ACEBRO N#C[C@H](N)Cc1ccncc1 39050072 171071415 /nfs/dbraw/zinc/07/14/15/171071415.db2.gz OGEPGALABKTVMY-MRVPVSSYSA-N 1 0 147.181 0.475 40 30 ACEBRO N#C[C@H](N)Cc1cccnc1 39050068 171071439 /nfs/dbraw/zinc/07/14/39/171071439.db2.gz PZJPOQHJIOSAEC-MRVPVSSYSA-N 1 0 147.181 0.475 40 30 ACEBRO C[NH+](C)CCOc1cc(C#N)ccn1 40239862 171080729 /nfs/dbraw/zinc/08/07/29/171080729.db2.gz RDQNCXDGOXHSHQ-UHFFFAOYSA-N 1 0 191.234 0.894 40 30 in-vitro ACEBRO SCCNC1=[NH+]CCC1 40163955 171080746 /nfs/dbraw/zinc/08/07/46/171080746.db2.gz ABHPEUMEUPWXRH-UHFFFAOYSA-N 1 0 144.243 0.698 40 30 ACEBRO N#Cc1ccccc1CNC(=O)C[NH3+] 79420211 171080832 /nfs/dbraw/zinc/08/08/32/171080832.db2.gz MXKSNDDXXZFETQ-UHFFFAOYSA-N 1 0 189.218 0.133 40 30 ACEBRO CN(C)[C@@H](C#N)C1CC1 41047659 171082679 /nfs/dbraw/zinc/08/26/79/171082679.db2.gz ZJEZPOUDARDKRZ-ZETCQYMHSA-N 1 0 124.187 0.850 40 30 ACEBRO C1COC2(CC[NH+](C[C@@H]3CO3)CC2)O1 45919729 171093085 /nfs/dbraw/zinc/09/30/85/171093085.db2.gz VVSYTBBOCHTSEU-SECBINFHSA-N 1 0 199.250 0.224 40 30 ACEBRO C1COC2(CC[NH+](C[C@H]3CO3)CC2)O1 45919731 171093486 /nfs/dbraw/zinc/09/34/86/171093486.db2.gz VVSYTBBOCHTSEU-VIFPVBQESA-N 1 0 199.250 0.224 40 30 ACEBRO C#CCOC1CCC([NH3+])CC1 55142956 171100101 /nfs/dbraw/zinc/10/01/01/171100101.db2.gz AIDBOFSMCNCKEW-UHFFFAOYSA-N 1 0 153.225 0.906 40 30 ACEBRO C#CCOCOCC#CC[NH+](C)C 3163399 171101874 /nfs/dbraw/zinc/10/18/74/171101874.db2.gz YPICYNHSXCYSPP-UHFFFAOYSA-N 1 0 181.235 0.175 40 30 ACEBRO O=C1CCSC2=C1C[NH2+]CC2 71256257 171106730 /nfs/dbraw/zinc/10/67/30/171106730.db2.gz QFCGNGMSMCQVDC-UHFFFAOYSA-N 1 0 169.249 0.940 40 30 ACEBRO C[N+]12CCCC[C@@H]1CNC(=O)C2 71785276 171108402 /nfs/dbraw/zinc/10/84/02/171108402.db2.gz KKRNKTUUHNVAIL-RZZZFEHKSA-O 1 0 169.248 0.115 40 30 ACEBRO C[N+]12CCCC[C@H]1CNC(=O)C2 71785277 171108566 /nfs/dbraw/zinc/10/85/66/171108566.db2.gz KKRNKTUUHNVAIL-YMNIQAILSA-O 1 0 169.248 0.115 40 30 ACEBRO N#CC1(CN2CC[NH2+]CC2)CC1 82632827 171124030 /nfs/dbraw/zinc/12/40/30/171124030.db2.gz RVARUIRRLRAKIB-UHFFFAOYSA-N 1 0 165.240 0.195 40 30 ACEBRO N#C[C@H](N)Cc1ccccn1 95096679 171135902 /nfs/dbraw/zinc/13/59/02/171135902.db2.gz NHDOSZWKWBOOML-SSDOTTSWSA-N 1 0 147.181 0.475 40 30 ACEBRO N#C[C@@H](N)Cc1ccccn1 95096678 171135931 /nfs/dbraw/zinc/13/59/31/171135931.db2.gz NHDOSZWKWBOOML-ZETCQYMHSA-N 1 0 147.181 0.475 40 30 ACEBRO C[N@@H+]1CCC[C@@H](OC[C@@H]2CO2)C1 95095871 171136392 /nfs/dbraw/zinc/13/63/92/171136392.db2.gz SDFQIJZSMFBKDY-RKDXNWHRSA-N 1 0 171.240 0.496 40 30 ACEBRO C[N+]12CCC(CC1)/C(=N/O)C2 95676318 171137010 /nfs/dbraw/zinc/13/70/10/171137010.db2.gz FLKPUAQNYGNCJZ-CMDGGOBGSA-O 1 0 155.221 0.687 40 30 ACEBRO C[N+](=O)Cc1ccc([N+](=O)[O-])o1 100830967 171145306 /nfs/dbraw/zinc/14/53/06/171145306.db2.gz XIELUBTUPNHUBE-UHFFFAOYSA-N 1 0 170.124 0.747 40 30 ACEBRO C[NH+]1CC(CC#N)C1 107395449 171150778 /nfs/dbraw/zinc/15/07/78/171150778.db2.gz IJZHUIPHMJXIPN-UHFFFAOYSA-N 1 0 110.160 0.462 40 30 ACEBRO CC#C[NH+](C)C 37630999 171151337 /nfs/dbraw/zinc/15/13/37/171151337.db2.gz LDYUIVOAQFHBIO-UHFFFAOYSA-N 1 0 83.134 0.529 40 30 ACEBRO C=CCOC(=O)NC1CC[NH2+]CC1 2527227 171156629 /nfs/dbraw/zinc/15/66/29/171156629.db2.gz YQZCIKXLNVCDLS-UHFFFAOYSA-N 1 0 184.239 0.651 40 30 in-vitro ACEBRO C#CCOC[C@H](O)C[NH+](CC)CC 3120696 171163696 /nfs/dbraw/zinc/16/36/96/171163696.db2.gz QIZWHJIGKQJNQW-SNVBAGLBSA-N 1 0 185.267 0.339 40 30 ACEBRO C#CCOC[C@@H](O)C[NH+](CC)CC 3120695 171163967 /nfs/dbraw/zinc/16/39/67/171163967.db2.gz QIZWHJIGKQJNQW-JTQLQIEISA-N 1 0 185.267 0.339 40 30 ACEBRO N#CCCCN1CCC[NH2+]CC1 19279432 171171872 /nfs/dbraw/zinc/17/18/72/171171872.db2.gz KOZGGZGHCFKXPP-UHFFFAOYSA-N 1 0 167.256 0.585 40 30 ACEBRO N#Cc1ccc2nc(C[NH3+])cn2c1 82867652 171176403 /nfs/dbraw/zinc/17/64/03/171176403.db2.gz UYNWJYQMHLBMSV-UHFFFAOYSA-N 1 0 172.191 0.665 40 30 ACEBRO C=CCOC(=O)N1CCC([NH2+]C)CC1 39084491 171178318 /nfs/dbraw/zinc/17/83/18/171178318.db2.gz IZXUVIRBRUYSMQ-UHFFFAOYSA-N 1 0 198.266 0.993 40 30 ACEBRO N#Cc1ccc(OCC(N)=[NH2+])cc1 217368752 171181539 /nfs/dbraw/zinc/18/15/39/171181539.db2.gz QIZHUZBGXWKJAQ-UHFFFAOYSA-N 1 0 175.191 0.873 40 30 ACEBRO N#CCCC[NH+]1CCC(O)CC1 19508390 171183672 /nfs/dbraw/zinc/18/36/72/171183672.db2.gz OMRVWGDXEZFUMG-UHFFFAOYSA-N 1 0 168.240 0.747 40 30 ACEBRO N#CCCCC[N@H+]1CC[C@H](O)C1 61708455 171185406 /nfs/dbraw/zinc/18/54/06/171185406.db2.gz HFKPQNYCIIUVFS-VIFPVBQESA-N 1 0 168.240 0.747 40 30 ACEBRO N#CCCCC[N@H+]1CC[C@@H](O)C1 61708454 171185426 /nfs/dbraw/zinc/18/54/26/171185426.db2.gz HFKPQNYCIIUVFS-SECBINFHSA-N 1 0 168.240 0.747 40 30 ACEBRO C#C[C@@H](N)c1ccccn1 83945103 171187945 /nfs/dbraw/zinc/18/79/45/171187945.db2.gz OHPSWCPRGIQYTL-SSDOTTSWSA-N 1 0 132.166 0.715 40 30 ACEBRO C=C(C)[C@@H](C)[NH3+] 39218601 171188720 /nfs/dbraw/zinc/18/87/20/171188720.db2.gz WRECWMOOUJKRLA-RXMQYKEDSA-N 1 0 85.150 0.910 40 30 ACEBRO C#CCN1CC[NH+](CC)CC1 41635663 171189659 /nfs/dbraw/zinc/18/96/59/171189659.db2.gz XYPRHNPMDFSIRH-UHFFFAOYSA-N 1 0 152.241 0.257 40 30 ACEBRO C=CCOC(=O)N1CCC(C[NH3+])CC1 75629363 171195832 /nfs/dbraw/zinc/19/58/32/171195832.db2.gz HISOLWKWICHHRD-UHFFFAOYSA-N 1 0 198.266 0.980 40 30 in-vitro ACEBRO C=CCOC(=O)N[C@H]1CCC[NH2+]C1 2527220 171196939 /nfs/dbraw/zinc/19/69/39/171196939.db2.gz MRFWWCSKVVTGTD-QMMMGPOBSA-N 1 0 184.239 0.651 40 30 in-vitro ACEBRO C=CCOC(=O)N[C@@H]1CCC[NH2+]C1 90750707 171196974 /nfs/dbraw/zinc/19/69/74/171196974.db2.gz MRFWWCSKVVTGTD-MRVPVSSYSA-N 1 0 184.239 0.651 40 30 in-vitro ACEBRO COCC#CC[NH+](C)C 1585461 171207235 /nfs/dbraw/zinc/20/72/35/171207235.db2.gz DIGUUBVZDGMDDI-UHFFFAOYSA-N 1 0 127.187 0.198 40 30 ACEBRO C=CCCC(N)=[NH2+] 26898099 171212111 /nfs/dbraw/zinc/21/21/11/171212111.db2.gz PLSZVCMCYAHSBX-UHFFFAOYSA-N 1 0 98.149 0.889 40 30 ACEBRO N#Cc1ccc2c(c1)C[C@H]([NH3+])CO2 16083035 171213372 /nfs/dbraw/zinc/21/33/72/171213372.db2.gz VPQCOUPCKJVUEB-VIFPVBQESA-N 1 0 174.203 0.820 40 30 ACEBRO N#CCCC[N@H+]1CCC[C@@H](CO)C1 35151129 171216619 /nfs/dbraw/zinc/21/66/19/171216619.db2.gz BKUSULJVFWGYTD-SNVBAGLBSA-N 1 0 182.267 0.994 40 30 ACEBRO N#Cc1ccc([C@@H](O)C[NH3+])cc1 37872020 171216739 /nfs/dbraw/zinc/21/67/39/171216739.db2.gz IAHPFKGGAWAPLY-VIFPVBQESA-N 1 0 162.192 0.550 40 30 ACEBRO N#CCCC[N@H+]1CCC[C@H](CO)C1 35151128 171216831 /nfs/dbraw/zinc/21/68/31/171216831.db2.gz BKUSULJVFWGYTD-JTQLQIEISA-N 1 0 182.267 0.994 40 30 ACEBRO N#CCCC[NH+]1CCC(CO)CC1 34959112 171216981 /nfs/dbraw/zinc/21/69/81/171216981.db2.gz UQOVFZHJOWYTGY-UHFFFAOYSA-N 1 0 182.267 0.994 40 30 ACEBRO N#CCCC[N@H+]1CCC[C@@H](O)C1 42222638 171217503 /nfs/dbraw/zinc/21/75/03/171217503.db2.gz SDZNIRAENWEPCA-SECBINFHSA-N 1 0 168.240 0.747 40 30 ACEBRO N#CCCC[N@H+]1CCC[C@H](O)C1 42222637 171217533 /nfs/dbraw/zinc/21/75/33/171217533.db2.gz SDZNIRAENWEPCA-VIFPVBQESA-N 1 0 168.240 0.747 40 30 ACEBRO C#C[C@@H]([NH3+])c1ccncc1 83945111 171223149 /nfs/dbraw/zinc/22/31/49/171223149.db2.gz OEDDPJHLVXMEHM-MRVPVSSYSA-N 1 0 132.166 0.715 40 30 ACEBRO C#C[C@@H]([NH3+])c1cccnc1 83945108 171223422 /nfs/dbraw/zinc/22/34/22/171223422.db2.gz LAWYBAHDJWVASL-MRVPVSSYSA-N 1 0 132.166 0.715 40 30 ACEBRO N#Cc1ccc2c(c1)C[C@@H]([NH3+])CO2 16083036 171213549 /nfs/dbraw/zinc/21/35/49/171213549.db2.gz VPQCOUPCKJVUEB-SECBINFHSA-N 1 0 174.203 0.820 40 30 ACEBRO C[NH+](C)CCN1CCC[C@H]1C=O 217552121 344402939 /nfs/dbraw/zinc/40/29/39/344402939.db2.gz OSJUXPDWOHXSBC-VIFPVBQESA-N 1 0 170.256 0.211 40 30 ACEBRO C#CCCOc1cc(C)[nH+]c(NN)n1 235754852 344765649 /nfs/dbraw/zinc/76/56/49/344765649.db2.gz IBFNQEIBNAQDIZ-UHFFFAOYSA-N 1 0 192.222 0.473 40 30 ACEBRO Cn1cccc1[C@@H]1C[NH2+]C[C@H]1C#N 238512028 344810170 /nfs/dbraw/zinc/81/01/70/344810170.db2.gz VMYJGVCHPVVVQR-RKDXNWHRSA-N 1 0 175.235 0.852 40 30 ACEBRO N#C[C@H]1CC[NH2+]C[C@@H]1F 238540407 344812149 /nfs/dbraw/zinc/81/21/49/344812149.db2.gz CYOSERJTRKOYFU-RITPCOANSA-N 1 0 128.150 0.458 40 30 ACEBRO N#C[C@H]1C[NH2+]C[C@H]1c1ccncc1 238563366 344813325 /nfs/dbraw/zinc/81/33/25/344813325.db2.gz HQSCLKBFGSWBLP-UWVGGRQHSA-N 1 0 173.219 0.908 40 30 ACEBRO N#CCC1(O)CCC([NH3+])CC1 259689164 344950541 /nfs/dbraw/zinc/95/05/41/344950541.db2.gz SXIAXDLTNIGFDH-UHFFFAOYSA-N 1 0 154.213 0.532 40 30 ACEBRO CCCC[n+]1ccc(/C(N)=N/O)cc1 5421365 207350820 /nfs/dbraw/zinc/35/08/20/207350820.db2.gz UHSIYPRQFIJDKG-UHFFFAOYSA-O 1 0 194.258 0.869 40 30 ACEBRO N#CCCC[N@H+]1CC[C@@H](O)C1 45793209 207352333 /nfs/dbraw/zinc/35/23/33/207352333.db2.gz ALIPVUXYTJLUKJ-MRVPVSSYSA-N 1 0 154.213 0.357 40 30 ACEBRO N#CCCC[N@H+]1CC[C@H](O)C1 45793212 207352353 /nfs/dbraw/zinc/35/23/53/207352353.db2.gz ALIPVUXYTJLUKJ-QMMMGPOBSA-N 1 0 154.213 0.357 40 30 ACEBRO C#CCOC[C@H](O)C[NH+]1CCCCC1 5368518 325596585 /nfs/dbraw/zinc/59/65/85/325596585.db2.gz BUGJNJBVDPSMSV-LLVKDONJSA-N 1 0 197.278 0.483 40 30 ACEBRO CCC[NH+]=C(N(C)C)N(C)C 32162839 325598376 /nfs/dbraw/zinc/59/83/76/325598376.db2.gz ONZXWZBWSBWVTJ-UHFFFAOYSA-N 1 0 157.261 0.876 40 30 ACEBRO CCC/[NH+]=C\c1cnc(C#N)c(N)n1 104187353 325617152 /nfs/dbraw/zinc/61/71/52/325617152.db2.gz YUKXPWAIYRHZBJ-XGICHPGQSA-N 1 0 189.222 0.759 40 30 ACEBRO CC[NH+]=C(N(C)C)N(C)C 112985638 325621082 /nfs/dbraw/zinc/62/10/82/325621082.db2.gz LJNQGWIMQCKPSH-UHFFFAOYSA-N 1 0 143.234 0.486 40 30 ACEBRO C=CCOC(=O)N[C@H]1CC[C@@H]1[NH3+] 498050925 325643528 /nfs/dbraw/zinc/64/35/28/325643528.db2.gz RLRYTKFSHUYLCU-BQBZGAKWSA-N 1 0 170.212 0.388 40 30 in-vitro ACEBRO C[C@H](O)C[N+](=O)Cc1ccccc1 126537 342927471 /nfs/dbraw/zinc/92/74/71/342927471.db2.gz CDFNXGSTNUDVFW-ANHFWZFOSA-N 1 0 179.219 0.997 40 30 ACEBRO CN(C)C(F)=[N+](C)C 403388 342938683 /nfs/dbraw/zinc/93/86/83/342938683.db2.gz JILUGXGJYPRQPA-UHFFFAOYSA-N 1 0 119.163 0.146 40 30 ACEBRO S[C@H]1CCC[NH2+]1 1581717 342948812 /nfs/dbraw/zinc/94/88/12/342948812.db2.gz DNVRJPKBBGMQBS-BYPYZUCNSA-N 1 0 103.190 0.626 40 30 ACEBRO Cc1cc(C#N)c[n+](C)c1 1585364 342949171 /nfs/dbraw/zinc/94/91/71/342949171.db2.gz WVXFTDZSKGCRSN-UHFFFAOYSA-N 1 0 133.174 0.691 40 30 ACEBRO Cc1c[n+](C)cc(C#N)c1C#N 1584484 342949306 /nfs/dbraw/zinc/94/93/06/342949306.db2.gz WXGFINKIJZRVMS-UHFFFAOYSA-N 1 0 158.184 0.563 40 30 ACEBRO C[N@H+]1C=CC[C@H](C=O)C1 1595510 342950233 /nfs/dbraw/zinc/95/02/33/342950233.db2.gz KRUNXKLMVRYOKK-ZETCQYMHSA-N 1 0 125.171 0.651 40 30 ACEBRO C[NH+](C)C(C)(C)/C=N/O 1600650 342951336 /nfs/dbraw/zinc/95/13/36/342951336.db2.gz QESWERZUFDMSTD-FNORWQNLSA-N 1 0 130.191 0.787 40 30 ACEBRO CCOC(=O)C[n+]1cccc(C)c1 1641586 342953806 /nfs/dbraw/zinc/95/38/06/342953806.db2.gz ZDNFALSSIDMPGA-UHFFFAOYSA-N 1 0 180.227 0.846 40 30 ACEBRO N#CC(C#N)[C@@H]1C[NH+]2CCC1CC2 1639294 342953870 /nfs/dbraw/zinc/95/38/70/342953870.db2.gz BUKCFODSLIUASM-SNVBAGLBSA-N 1 0 175.235 0.992 40 30 ACEBRO CCOC(=O)C[n+]1ccccc1C 1654182 342954510 /nfs/dbraw/zinc/95/45/10/342954510.db2.gz NDSUTDOLHJFILQ-UHFFFAOYSA-N 1 0 180.227 0.846 40 30 ACEBRO C[N+](C)(C)CC(=O)c1ccc[nH]1 1674529 342956758 /nfs/dbraw/zinc/95/67/58/342956758.db2.gz MNOTUCAUIDEAHL-UHFFFAOYSA-O 1 0 167.232 0.904 40 30 ACEBRO CC[N+](C)(C)CCC#N 1720071 342961993 /nfs/dbraw/zinc/96/19/93/342961993.db2.gz NLBZFLJHLVHAGT-UHFFFAOYSA-N 1 0 127.211 0.996 40 30 ACEBRO CNC(=[NH2+])NN=Cc1ccccc1 1742143 342963395 /nfs/dbraw/zinc/96/33/95/342963395.db2.gz JZRMENSRVKBFRF-KPKJPENVSA-N 1 0 176.223 0.764 40 30 ACEBRO CC[N+](C)(CC)CC#CCOC(N)=O 3161578 342981378 /nfs/dbraw/zinc/98/13/78/342981378.db2.gz PFMYHYHIMHYSGE-UHFFFAOYSA-O 1 0 199.274 0.572 40 30 ACEBRO CC[S+](C)C 5339219 343001329 /nfs/dbraw/zinc/00/13/29/343001329.db2.gz GNOGEOVZOOFKIA-UHFFFAOYSA-N 1 0 91.199 0.884 40 30 ACEBRO CCNC1=[NH+]CCS1 5423680 343002484 /nfs/dbraw/zinc/00/24/84/343002484.db2.gz UANNUCWLFACGGT-UHFFFAOYSA-N 1 0 130.216 0.699 40 30 ACEBRO C[N@H+]1C=CC[C@@H](C=O)C1 5731981 343007038 /nfs/dbraw/zinc/00/70/38/343007038.db2.gz KRUNXKLMVRYOKK-SSDOTTSWSA-N 1 0 125.171 0.651 40 30 ACEBRO CN(/N=C\c1ccccc1)C(N)=[NH2+] 8628563 343018977 /nfs/dbraw/zinc/01/89/77/343018977.db2.gz DEPZCMWLTYRWQG-GHXNOFRVSA-N 1 0 176.223 0.846 40 30 ACEBRO CC[N+](CC)(CC)C/C(N)=N/O 13110644 343033006 /nfs/dbraw/zinc/03/30/06/343033006.db2.gz GFSNZMNWPAVECW-UHFFFAOYSA-O 1 0 174.268 0.609 40 30 ACEBRO C[NH+](C)C(C)(C)/C=N\O 17162458 343045972 /nfs/dbraw/zinc/04/59/72/343045972.db2.gz QESWERZUFDMSTD-ALCCZGGFSA-N 1 0 130.191 0.787 40 30 ACEBRO C[C@H]1CCC[C@H](C)[NH+]1C/C(N)=N/O 19477369 343056277 /nfs/dbraw/zinc/05/62/77/343056277.db2.gz JPLUGANOTRHSBE-YUMQZZPRSA-N 1 0 185.271 0.996 40 30 in-vitro ACEBRO C[N@@H+]1CCC[C@@H](C=O)C1 20596510 343074663 /nfs/dbraw/zinc/07/46/63/343074663.db2.gz DYYBIPJEINPRQG-SSDOTTSWSA-N 1 0 127.187 0.527 40 30 ACEBRO C[N@@H+]1CCC[C@H](C=O)C1 20596511 343074903 /nfs/dbraw/zinc/07/49/03/343074903.db2.gz DYYBIPJEINPRQG-ZETCQYMHSA-N 1 0 127.187 0.527 40 30 ACEBRO Cc1ccc(NC(N)=[NH2+])c([N+](=O)[O-])c1 24718274 343086465 /nfs/dbraw/zinc/08/64/65/343086465.db2.gz YRXORSPXDUYKBI-UHFFFAOYSA-N 1 0 194.194 0.808 40 30 ACEBRO Cc1ccc(C=NNC(N)=[NH2+])cc1 31647742 343093714 /nfs/dbraw/zinc/09/37/14/343093714.db2.gz APQYJFMBVORRMT-SDQBBNPISA-N 1 0 176.223 0.812 40 30 ACEBRO Cc1nnc(NC(=O)C[NH3+])s1 31959167 343094536 /nfs/dbraw/zinc/09/45/36/343094536.db2.gz YTMDPJYCYLTHQJ-UHFFFAOYSA-N 1 0 172.213 0.393 40 30 ACEBRO C[N@H+](CCO)Cc1ccc(C#N)cc1 31945977 343094839 /nfs/dbraw/zinc/09/48/39/343094839.db2.gz HRVMIZJHVSRMDB-UHFFFAOYSA-N 1 0 190.246 0.982 40 30 ACEBRO C[NH+](C)CCC=O 32195801 343100532 /nfs/dbraw/zinc/10/05/32/343100532.db2.gz GSZKLTJTSQMAOD-UHFFFAOYSA-N 1 0 101.149 0.137 40 30 ACEBRO O/N=C1\CC[N@@H+]2CC[C@H]1C2 36458575 343145997 /nfs/dbraw/zinc/14/59/97/343145997.db2.gz BISSTFJMMIUKGD-KRHCVIHDSA-N 1 0 140.186 0.542 40 30 ACEBRO C[C@H]1C[NH2+]CCN1CCC#N 39113465 343199729 /nfs/dbraw/zinc/19/97/29/343199729.db2.gz KTDSNVRRGVQEDH-QMMMGPOBSA-N 1 0 153.229 0.194 40 30 ACEBRO C[N@@H+]1CC[C@H](CC#N)C1 39320996 343210804 /nfs/dbraw/zinc/21/08/04/343210804.db2.gz GYVCQZSSLIKUSZ-ZETCQYMHSA-N 1 0 124.187 0.852 40 30 ACEBRO C[N@@H+]1CC[C@@H](CC#N)C1 39320998 343210908 /nfs/dbraw/zinc/21/09/08/343210908.db2.gz GYVCQZSSLIKUSZ-SSDOTTSWSA-N 1 0 124.187 0.852 40 30 ACEBRO C[N@@H+]1[C@@H]2CC(=NO)C[C@H]1C2 40442580 343218177 /nfs/dbraw/zinc/21/81/77/343218177.db2.gz RRTBVOMMBDHWLZ-KNVOCYPGSA-N 1 0 140.186 0.683 40 30 ACEBRO C[C@H](CNC(=[NH2+])NC1CC1)N(C)C 52043016 343299082 /nfs/dbraw/zinc/29/90/82/343299082.db2.gz YJTTUENHMFKMEV-SSDOTTSWSA-N 1 0 184.287 0.003 40 30 ACEBRO C[C@H]1C[NH2+]CCN1CCCCC#N 54373391 343322290 /nfs/dbraw/zinc/32/22/90/343322290.db2.gz VJEGSJWRZQEKAB-JTQLQIEISA-N 1 0 181.283 0.974 40 30 ACEBRO CN(CC[NH3+])Cc1ccc(C#N)cc1 54416930 343323598 /nfs/dbraw/zinc/32/35/98/343323598.db2.gz FPYJNJQHQXMPBC-UHFFFAOYSA-N 1 0 189.262 0.949 40 30 ACEBRO CN(CC[NH3+])Cc1cccc(C#N)c1 54416916 343323720 /nfs/dbraw/zinc/32/37/20/343323720.db2.gz PDLQJIVJNTZROY-UHFFFAOYSA-N 1 0 189.262 0.949 40 30 ACEBRO CN(CC[NH3+])Cc1ccccc1C#N 54418932 343323728 /nfs/dbraw/zinc/32/37/28/343323728.db2.gz NUXYUVWEIRZSCL-UHFFFAOYSA-N 1 0 189.262 0.949 40 30 ACEBRO C[N@@H+]1CCC[C@@H](C=O)CC1 57354225 343336942 /nfs/dbraw/zinc/33/69/42/343336942.db2.gz WZYLRELFBWKGLY-MRVPVSSYSA-N 1 0 141.214 0.917 40 30 ACEBRO C[N@@H+]1CCC[C@H](C=O)CC1 57354224 343337068 /nfs/dbraw/zinc/33/70/68/343337068.db2.gz WZYLRELFBWKGLY-QMMMGPOBSA-N 1 0 141.214 0.917 40 30 ACEBRO C[N@@H+]1CCc2ncc(C#N)cc2C1 62720769 343378830 /nfs/dbraw/zinc/37/88/30/343378830.db2.gz RCSINPJWBFIAIG-UHFFFAOYSA-N 1 0 173.219 0.941 40 30 ACEBRO CN1CCC(=[NH+]n2cnnc2)CC1 66345830 343410393 /nfs/dbraw/zinc/41/03/93/343410393.db2.gz YXXBJSIAEQQZHA-UHFFFAOYSA-N 1 0 179.227 0.208 40 30 ACEBRO C=CCC[NH2+]CCN(C)C 70591476 343499189 /nfs/dbraw/zinc/49/91/89/343499189.db2.gz PDLWSHNUSPMABE-UHFFFAOYSA-N 1 0 142.246 0.714 40 30 ACEBRO [NH3+]CC=CC(=O)CCl 71603528 343556371 /nfs/dbraw/zinc/55/63/71/343556371.db2.gz YHACTMDLQKORPV-OWOJBTEDSA-N 1 0 133.578 0.309 40 30 ACEBRO [NH3+]CC=CC(=O)CCl 71603526 343556635 /nfs/dbraw/zinc/55/66/35/343556635.db2.gz YHACTMDLQKORPV-UPHRSURJSA-N 1 0 133.578 0.309 40 30 ACEBRO C[NH+](C)P(O)OCCC#N 73633247 343570903 /nfs/dbraw/zinc/57/09/03/343570903.db2.gz IOKVCZLJGWYVCM-UHFFFAOYSA-N 1 0 162.129 0.697 40 30 ACEBRO C[N@@H+]1CC[C@@H](C=O)C1 79436899 343589194 /nfs/dbraw/zinc/58/91/94/343589194.db2.gz SZCSQMWKHQABGW-ZCFIWIBFSA-N 1 0 113.160 0.137 40 30 ACEBRO C[N@@H+]1CCC[C@H](OC[C@@H]2CO2)C1 95095870 343681229 /nfs/dbraw/zinc/68/12/29/343681229.db2.gz SDFQIJZSMFBKDY-DTWKUNHWSA-N 1 0 171.240 0.496 40 30 ACEBRO C[N@@H+]1CC[C@@]2(CO2)C1 96511319 343697742 /nfs/dbraw/zinc/69/77/42/343697742.db2.gz BLVHGXGLWFIBHH-LURJTMIESA-N 1 0 113.160 0.091 40 30 ACEBRO C[N@@H+]1CC[C@]2(CO2)C1 96511318 343697786 /nfs/dbraw/zinc/69/77/86/343697786.db2.gz BLVHGXGLWFIBHH-ZCFIWIBFSA-N 1 0 113.160 0.091 40 30 ACEBRO CC(C)[N@@H+]1CC[C@H](C=O)C1 96528937 343699288 /nfs/dbraw/zinc/69/92/88/343699288.db2.gz GVWUEOBZNJJKQW-QMMMGPOBSA-N 1 0 141.214 0.916 40 30 ACEBRO CCC[N@@H+]1CC[C@@H](C=O)C1 96528943 343699357 /nfs/dbraw/zinc/69/93/57/343699357.db2.gz XZVNANSPPIKPFM-MRVPVSSYSA-N 1 0 141.214 0.917 40 30 ACEBRO CC(C)[N@@H+]1CC[C@@H](C=O)C1 96528939 343699469 /nfs/dbraw/zinc/69/94/69/343699469.db2.gz GVWUEOBZNJJKQW-MRVPVSSYSA-N 1 0 141.214 0.916 40 30 ACEBRO CCC[N@@H+]1CC[C@H](C=O)C1 96528941 343699541 /nfs/dbraw/zinc/69/95/41/343699541.db2.gz XZVNANSPPIKPFM-QMMMGPOBSA-N 1 0 141.214 0.917 40 30 ACEBRO C[N@@H+]1CCC[C@H]1C=O 100183427 343712386 /nfs/dbraw/zinc/71/23/86/343712386.db2.gz YKEKIXBCQILKAU-LURJTMIESA-N 1 0 113.160 0.280 40 30 ACEBRO C[N@@H+]1CCC[C@@H]1C=O 100193655 343712427 /nfs/dbraw/zinc/71/24/27/343712427.db2.gz YKEKIXBCQILKAU-ZCFIWIBFSA-N 1 0 113.160 0.280 40 30 ACEBRO CC(C)(C)SC(N)=[NH2+] 100259713 343714164 /nfs/dbraw/zinc/71/41/64/343714164.db2.gz HQYFXUNMHLTGCN-UHFFFAOYSA-O 1 0 133.240 0.882 40 30 ACEBRO C[C@H]1C(=O)CN/[N+]1=C/c1ccccc1 100716302 343720022 /nfs/dbraw/zinc/72/00/22/343720022.db2.gz QPLBYIZNXIENKC-ITTMYVLYSA-N 1 0 189.238 0.594 40 30 ACEBRO CN(C)CC[n+]1ccc(/C=N/O)cc1 100934754 343721164 /nfs/dbraw/zinc/72/11/64/343721164.db2.gz JUOUHLJTXUKSQL-UHFFFAOYSA-O 1 0 194.258 0.344 40 30 ACEBRO CC12CN3CC(C[N@H+](C3)C1)/C2=N/O 104110970 343728813 /nfs/dbraw/zinc/72/88/13/343728813.db2.gz OWOVOWIYBZMAKV-NTMALXAHSA-N 1 0 181.239 0.041 40 30 ACEBRO CC[N+](=O)Cc1ncc([N+](=O)[O-])n1C 104155219 343729310 /nfs/dbraw/zinc/72/93/10/343729310.db2.gz KFQNOTVQVRBUGS-BJMVGYQFSA-N 1 0 198.182 0.277 40 30 ACEBRO C[N+](=O)C1=C2C=CCC=C2NC1=O 104201360 343729581 /nfs/dbraw/zinc/72/95/81/343729581.db2.gz YLWUBGXFHLDZDR-UHFFFAOYSA-N 1 0 176.175 0.568 40 30 ACEBRO C#CCc1c[nH+]c(N)[nH]1 104644993 343734560 /nfs/dbraw/zinc/73/45/60/343734560.db2.gz SCXAQOCJECZCIC-UHFFFAOYSA-N 1 0 121.143 0.168 40 30 ACEBRO N#C[C@@H]1C[NH2+]C[C@H]1c1cccnc1 104681205 343734665 /nfs/dbraw/zinc/73/46/65/343734665.db2.gz RGWSMSMFLUFDFC-ZJUUUORDSA-N 1 0 173.219 0.908 40 30 ACEBRO C1CC1C[N@@H+]1CC[C@H]2O[C@H]2C1 109690052 343753492 /nfs/dbraw/zinc/75/34/92/343753492.db2.gz IOGAOEMMRXPRPA-BDAKNGLRSA-N 1 0 153.225 0.870 40 30 ACEBRO C#CCCCN1CC[NH2+]CC1 113547253 343759351 /nfs/dbraw/zinc/75/93/51/343759351.db2.gz QIRVWTUVKPUNJU-UHFFFAOYSA-N 1 0 152.241 0.305 40 30 ACEBRO CN1C[C@H](F)C[C@@H]1C=O 117728578 343773487 /nfs/dbraw/zinc/77/34/87/343773487.db2.gz YNBVVIYTEYPCPY-PHDIDXHHSA-N 1 0 131.150 0.228 40 30 ACEBRO CN1C[C@H](F)C[C@H]1C=O 117728581 343773538 /nfs/dbraw/zinc/77/35/38/343773538.db2.gz YNBVVIYTEYPCPY-RITPCOANSA-N 1 0 131.150 0.228 40 30 ACEBRO C#CC[NH+]1CCC1 146400384 344040896 /nfs/dbraw/zinc/04/08/96/344040896.db2.gz FJPKPVUHDMFVCV-UHFFFAOYSA-N 1 0 95.145 0.325 40 30 ACEBRO C#CC1(F)CC[NH2+]CC1 156380023 344084751 /nfs/dbraw/zinc/08/47/51/344084751.db2.gz RBSCDQOYXBYVCH-UHFFFAOYSA-N 1 0 127.162 0.711 40 30 ACEBRO N#Cc1ccc2c(n1)CC[NH2+]C2 167756798 344313858 /nfs/dbraw/zinc/31/38/58/344313858.db2.gz LZXLQDXBQZIHLL-UHFFFAOYSA-N 1 0 159.192 0.599 40 30 ACEBRO N#C[C@H]1C[NH2+]C[C@@H]1c1cccnc1 212038401 344379475 /nfs/dbraw/zinc/37/94/75/344379475.db2.gz RGWSMSMFLUFDFC-VHSXEESVSA-N 1 0 173.219 0.908 40 30 ACEBRO N#C[C@@H]1C[NH2+]C[C@@H]1c1cccnc1 212038480 344379600 /nfs/dbraw/zinc/37/96/00/344379600.db2.gz RGWSMSMFLUFDFC-NXEZZACHSA-N 1 0 173.219 0.908 40 30 ACEBRO N#C[C@H]1C[NH2+]C[C@H]1c1cccnc1 212038329 344379648 /nfs/dbraw/zinc/37/96/48/344379648.db2.gz RGWSMSMFLUFDFC-UWVGGRQHSA-N 1 0 173.219 0.908 40 30 ACEBRO C[N@@H+]1CC[C@H]([C@@H]2CO2)C1 217532938 344402819 /nfs/dbraw/zinc/40/28/19/344402819.db2.gz SJIOEXZTZSRQFE-BQBZGAKWSA-N 1 0 127.187 0.337 40 30 ACEBRO C[N@@H+]1CCC[C@@H]1[C@@H]1CO1 217531912 344402841 /nfs/dbraw/zinc/40/28/41/344402841.db2.gz AMJBFVQZFPOFLL-RQJHMYQMSA-N 1 0 127.187 0.479 40 30 ACEBRO C[NH+](C)CCN1CCC[C@@H]1C=O 217552042 344403064 /nfs/dbraw/zinc/40/30/64/344403064.db2.gz OSJUXPDWOHXSBC-SECBINFHSA-N 1 0 170.256 0.211 40 30 ACEBRO C[N@@H+]1CC[C@@H]([C@@H]2CO2)C1 217533006 344403087 /nfs/dbraw/zinc/40/30/87/344403087.db2.gz SJIOEXZTZSRQFE-RQJHMYQMSA-N 1 0 127.187 0.337 40 30 ACEBRO C[N@@H+]1CCC[C@H]1[C@@H]1CO1 217531985 344403134 /nfs/dbraw/zinc/40/31/34/344403134.db2.gz AMJBFVQZFPOFLL-BQBZGAKWSA-N 1 0 127.187 0.479 40 30 ACEBRO N#CCCC1C[NH2+]C1 221686081 344444950 /nfs/dbraw/zinc/44/49/50/344444950.db2.gz WLWYNSFXYYVMPO-UHFFFAOYSA-N 1 0 110.160 0.510 40 30 ACEBRO CC(C)(C#N)C1C[NH2+]C1 221906179 344447281 /nfs/dbraw/zinc/44/72/81/344447281.db2.gz YKHULRORHKZNGY-UHFFFAOYSA-N 1 0 124.187 0.756 40 30 ACEBRO C[C@H]1CC[C@@H](C=O)C[N@@H+]1C 223225075 344458745 /nfs/dbraw/zinc/45/87/45/344458745.db2.gz VQBXSOHHXUIICT-JGVFFNPUSA-N 1 0 141.214 0.916 40 30 ACEBRO C[C@@H]1CC[C@@H](C=O)C[N@@H+]1C 223223454 344458874 /nfs/dbraw/zinc/45/88/74/344458874.db2.gz VQBXSOHHXUIICT-HTQZYQBOSA-N 1 0 141.214 0.916 40 30 ACEBRO C[N@@H+]1CC[C@]2(C)O[C@@H]2C1 242390192 344824786 /nfs/dbraw/zinc/82/47/86/344824786.db2.gz ADQIZAOHHSEGDP-RQJHMYQMSA-N 1 0 127.187 0.479 40 30 ACEBRO Cn1cccc1[C@@H]1C[NH2+]C[C@@H]1C#N 238511987 344810027 /nfs/dbraw/zinc/81/00/27/344810027.db2.gz VMYJGVCHPVVVQR-DTWKUNHWSA-N 1 0 175.235 0.852 40 30 ACEBRO N#C[C@@H]1CC[NH2+]C[C@@H]1F 238543980 344812044 /nfs/dbraw/zinc/81/20/44/344812044.db2.gz CYOSERJTRKOYFU-WDSKDSINSA-N 1 0 128.150 0.458 40 30 ACEBRO N#C[C@@H]1C[NH2+]C[C@@H]1c1ccccn1 238557792 344812819 /nfs/dbraw/zinc/81/28/19/344812819.db2.gz XJJSDFWOVZWETG-BDAKNGLRSA-N 1 0 173.219 0.908 40 30 ACEBRO N#C[C@@H]1C[NH2+]C[C@@H]1c1ccncc1 238557855 344812898 /nfs/dbraw/zinc/81/28/98/344812898.db2.gz HQSCLKBFGSWBLP-NXEZZACHSA-N 1 0 173.219 0.908 40 30 ACEBRO N#C[C@@H]1C[NH2+]C[C@H]1c1ccncc1 238558093 344812911 /nfs/dbraw/zinc/81/29/11/344812911.db2.gz HQSCLKBFGSWBLP-ZJUUUORDSA-N 1 0 173.219 0.908 40 30 ACEBRO N#C[C@@H]1C[NH2+]C[C@H]1c1ccccn1 238558054 344813099 /nfs/dbraw/zinc/81/30/99/344813099.db2.gz XJJSDFWOVZWETG-RKDXNWHRSA-N 1 0 173.219 0.908 40 30 ACEBRO N#C[C@H]1C[NH2+]C[C@@H]1c1ccncc1 238563092 344813302 /nfs/dbraw/zinc/81/33/02/344813302.db2.gz HQSCLKBFGSWBLP-VHSXEESVSA-N 1 0 173.219 0.908 40 30 ACEBRO N#C[C@H]1C[NH2+]C[C@H]1c1ccccn1 238563304 344813354 /nfs/dbraw/zinc/81/33/54/344813354.db2.gz XJJSDFWOVZWETG-DTWKUNHWSA-N 1 0 173.219 0.908 40 30 ACEBRO N#C[C@H]1C[NH2+]C[C@@H]1c1ccccn1 238563031 344813379 /nfs/dbraw/zinc/81/33/79/344813379.db2.gz XJJSDFWOVZWETG-IUCAKERBSA-N 1 0 173.219 0.908 40 30 ACEBRO N#C[C@@H]1CC[NH2+]C[C@H]1F 238714983 344821033 /nfs/dbraw/zinc/82/10/33/344821033.db2.gz CYOSERJTRKOYFU-NTSWFWBYSA-N 1 0 128.150 0.458 40 30 ACEBRO N#C[C@H]1CC[NH2+]C[C@H]1F 238713804 344821120 /nfs/dbraw/zinc/82/11/20/344821120.db2.gz CYOSERJTRKOYFU-PHDIDXHHSA-N 1 0 128.150 0.458 40 30 ACEBRO C[N@@H+]1CC[C@@]2(C)O[C@H]2C1 242390190 344824765 /nfs/dbraw/zinc/82/47/65/344824765.db2.gz ADQIZAOHHSEGDP-NKWVEPMBSA-N 1 0 127.187 0.479 40 30 ACEBRO COCCC[N@@H+]1C[C@@H]2O[C@@H]2C[C@@H]1C 252492425 344899803 /nfs/dbraw/zinc/89/98/03/344899803.db2.gz MLWNOKZSWDJHKO-AEJSXWLSSA-N 1 0 185.267 0.885 40 30 ACEBRO COCCC[N@@H+]1C[C@@H]2O[C@@H]2C[C@H]1C 252492426 344899880 /nfs/dbraw/zinc/89/98/80/344899880.db2.gz MLWNOKZSWDJHKO-BBBLOLIVSA-N 1 0 185.267 0.885 40 30 ACEBRO CC[N@@H+]1CC[C@]2(C)O[C@@H]2C1 252494790 344900221 /nfs/dbraw/zinc/90/02/21/344900221.db2.gz OEXJSHHBXASOKT-SFYZADRCSA-N 1 0 141.214 0.870 40 30 ACEBRO CC[N@@H+]1CC[C@@]2(C)O[C@H]2C1 252494789 344900410 /nfs/dbraw/zinc/90/04/10/344900410.db2.gz OEXJSHHBXASOKT-JGVFFNPUSA-N 1 0 141.214 0.870 40 30 ACEBRO N#C[C@@H]1C[NH2+]C[C@@H]1C(F)(F)F 259572200 344949526 /nfs/dbraw/zinc/94/95/26/344949526.db2.gz DGKZUFCHMXIORE-UHNVWZDZSA-N 1 0 164.130 0.908 40 30 ACEBRO N#C[C@H]1C[NH2+]C[C@@H]1C(F)(F)F 259572202 344949651 /nfs/dbraw/zinc/94/96/51/344949651.db2.gz DGKZUFCHMXIORE-WHFBIAKZSA-N 1 0 164.130 0.908 40 30 ACEBRO N#C[C@@H]1C[NH2+]C[C@H]1C(F)(F)F 259572197 344949735 /nfs/dbraw/zinc/94/97/35/344949735.db2.gz DGKZUFCHMXIORE-RFZPGFLSSA-N 1 0 164.130 0.908 40 30 ACEBRO N#C[C@H]1C[NH2+]C[C@H]1C(F)(F)F 259572196 344949747 /nfs/dbraw/zinc/94/97/47/344949747.db2.gz DGKZUFCHMXIORE-CRCLSJGQSA-N 1 0 164.130 0.908 40 30 ACEBRO N#C[C@H]1C[NH2+]C[C@@H]1C1CC1 259877533 344951455 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41639359 351518345 /nfs/dbraw/zinc/51/83/45/351518345.db2.gz FEJYDTKOWHSZCE-UHFFFAOYSA-N 1 0 166.268 0.646 40 30 ACEBRO OCC[NH2+][C@@H]1CCC=CCC/C1=N/O 44590439 351539885 /nfs/dbraw/zinc/53/98/85/351539885.db2.gz PWXOGKQHUCQBJW-QDVKZYGSSA-N 1 0 198.266 0.897 40 30 ACEBRO OCC[NH2+][C@H]1CCC=CCC/C1=N/O 44590435 351539997 /nfs/dbraw/zinc/53/99/97/351539997.db2.gz PWXOGKQHUCQBJW-KADZTOQDSA-N 1 0 198.266 0.897 40 30 ACEBRO C[N@@H+]1CCC[C@@]2(CO2)C1 45955354 351544120 /nfs/dbraw/zinc/54/41/20/351544120.db2.gz YACYIHCZKDULJS-ZETCQYMHSA-N 1 0 127.187 0.481 40 30 ACEBRO C[N@@H+]1CCC[C@]2(CO2)C1 45955351 351544177 /nfs/dbraw/zinc/54/41/77/351544177.db2.gz YACYIHCZKDULJS-SSDOTTSWSA-N 1 0 127.187 0.481 40 30 ACEBRO C[C@@H]1C[NH2+]CCN1CCCCC#N 54373389 351572627 /nfs/dbraw/zinc/57/26/27/351572627.db2.gz VJEGSJWRZQEKAB-SNVBAGLBSA-N 1 0 181.283 0.974 40 30 ACEBRO C[C@@H]1C[NH2+]CCN1CCCC#N 54373098 351572874 /nfs/dbraw/zinc/57/28/74/351572874.db2.gz OUIMNDKBWZBTBE-SECBINFHSA-N 1 0 167.256 0.584 40 30 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