smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CC[N@H+]1CCCC[C@@H]1C 32146689 537788572 /nfs/dbraw/zinc/78/85/72/537788572.db2.gz CJYFVZDSVBOMKK-VIFPVBQESA-N 1 0 137.226 1.494 50 30 ADEARO C#CC[N@H+]1CCCC[C@H]1C 32146684 537789295 /nfs/dbraw/zinc/78/92/95/537789295.db2.gz CJYFVZDSVBOMKK-SECBINFHSA-N 1 0 137.226 1.494 50 30 ADEARO C=CCCC[NH2+]CC 60714841 537863026 /nfs/dbraw/zinc/86/30/26/537863026.db2.gz SEMCWGJPMHQEPM-UHFFFAOYSA-N 1 0 113.204 1.562 50 30 ADEARO CCN/C(=[NH+]/CC)N1CCC(C)CC1 75611923 537872049 /nfs/dbraw/zinc/87/20/49/537872049.db2.gz BNPCMWSAOGBNRB-UHFFFAOYSA-N 1 0 197.326 1.704 50 30 ADEARO N#CC1(c2ccccc2)CC([NH3+])C1 82999631 537896507 /nfs/dbraw/zinc/89/65/07/537896507.db2.gz YQZXRJCLBUVOIV-UHFFFAOYSA-N 1 0 172.231 1.569 50 30 ADEARO C[NH+]=C(N1CCCC1)N1CCCC1 83881774 537905689 /nfs/dbraw/zinc/90/56/89/537905689.db2.gz PVEPMFPJZSFMSK-UHFFFAOYSA-N 1 0 181.283 1.164 50 30 ADEARO C=CC(C)(C)CCC[NH3+] 104600467 537954383 /nfs/dbraw/zinc/95/43/83/537954383.db2.gz BUSTULNDNIEOFA-UHFFFAOYSA-N 1 0 127.231 1.938 50 30 ADEARO COC[C@H]([NH3+])c1cccc(C#N)c1 104662597 537954905 /nfs/dbraw/zinc/95/49/05/537954905.db2.gz VRQTVZNPCDOWSI-JTQLQIEISA-N 1 0 176.219 1.204 50 30 ADEARO COC[C@@H]([NH3+])c1cccc(C#N)c1 104662599 537954914 /nfs/dbraw/zinc/95/49/14/537954914.db2.gz VRQTVZNPCDOWSI-SNVBAGLBSA-N 1 0 176.219 1.204 50 30 ADEARO C[C@H](C#N)C1CC[NH2+]CC1 34580557 572095010 /nfs/dbraw/zinc/09/50/10/572095010.db2.gz LRWFHPWEQXPIDX-SSDOTTSWSA-N 1 0 138.214 1.146 50 30 ADEARO C=C(C)[C@](C)(O)C#CC[NH+](CC)CC 2485647 673925307 /nfs/dbraw/zinc/92/53/07/673925307.db2.gz DLMKNOVJWMVIGR-GFCCVEGCSA-N 1 0 195.306 1.659 50 30 ADEARO C=C(C)[C@@](C)(O)C#CC[NH+](CC)CC 2485645 673925659 /nfs/dbraw/zinc/92/56/59/673925659.db2.gz DLMKNOVJWMVIGR-LBPRGKRZSA-N 1 0 195.306 1.659 50 30 ADEARO C#C[C@H](CO)[NH2+][C@@H](C)c1ccccc1 55501573 673956815 /nfs/dbraw/zinc/95/68/15/673956815.db2.gz MRESQMGMIXCQGK-CMPLNLGQSA-N 1 0 189.258 1.331 50 30 ADEARO C#C[C@@H](CO)[NH2+][C@H](C)c1ccccc1 55501577 673956873 /nfs/dbraw/zinc/95/68/73/673956873.db2.gz MRESQMGMIXCQGK-PWSUYJOCSA-N 1 0 189.258 1.331 50 30 ADEARO C#C[C@H](CO)[NH2+][C@H](C)c1ccccc1 55501574 673957083 /nfs/dbraw/zinc/95/70/83/673957083.db2.gz MRESQMGMIXCQGK-ZYHUDNBSSA-N 1 0 189.258 1.331 50 30 ADEARO C#C[C@@H](CO)[NH2+][C@@H](C)c1ccccc1 55501575 673957112 /nfs/dbraw/zinc/95/71/12/673957112.db2.gz MRESQMGMIXCQGK-JQWIXIFHSA-N 1 0 189.258 1.331 50 30 ADEARO C=C[C@H]([NH3+])c1cscn1 87589550 673971426 /nfs/dbraw/zinc/97/14/26/673971426.db2.gz OGFDONNOAJXRFA-YFKPBYRVSA-N 1 0 140.211 1.329 50 30 ADEARO C=C[C@@H]([NH3+])c1cscn1 87589551 673971490 /nfs/dbraw/zinc/97/14/90/673971490.db2.gz OGFDONNOAJXRFA-RXMQYKEDSA-N 1 0 140.211 1.329 50 30 ADEARO C#CC[NH2+][C@H](C)Cc1cccc(F)c1 162230936 1169266438 /nfs/dbraw/zinc/26/64/38/1169266438.db2.gz HTVHCYKHCPBVPN-SNVBAGLBSA-N 1 0 191.249 1.980 50 30 ADEARO C#CC[NH2+][C@@H](C)Cc1cccc(F)c1 162230819 1169266585 /nfs/dbraw/zinc/26/65/85/1169266585.db2.gz HTVHCYKHCPBVPN-JTQLQIEISA-N 1 0 191.249 1.980 50 30 ADEARO C[N@@H+]1[C@H]2CCC[C@@H]1CC(=NO)C2 4889978 571828442 /nfs/dbraw/zinc/82/84/42/571828442.db2.gz PUMZOLVVVUXXHJ-DTORHVGOSA-N 1 0 168.240 1.463 50 30 ADEARO C#CC1([N@H+](CC)CCO)CCCCC1 139331575 571918056 /nfs/dbraw/zinc/91/80/56/571918056.db2.gz ZVLBPZHDZJSVCD-UHFFFAOYSA-N 1 0 195.306 1.637 50 30 ADEARO N/C(CC[NH2+]C1CCCCC1)=N\O 66111290 572685164 /nfs/dbraw/zinc/68/51/64/572685164.db2.gz FEYHTYBDGYGTFM-UHFFFAOYSA-N 1 0 185.271 1.045 50 30 ADEARO C#CC1C[NH+](Cc2ccccc2)C1 307682517 572753486 /nfs/dbraw/zinc/75/34/86/572753486.db2.gz FIZRGTZASUUOFH-UHFFFAOYSA-N 1 0 171.243 1.752 50 30 ADEARO O=CC1CC[NH+](CC2CCC2)CC1 83841962 573685094 /nfs/dbraw/zinc/68/50/94/573685094.db2.gz CHQTUUSLTYCPCD-UHFFFAOYSA-N 1 0 181.279 1.697 50 30 ADEARO Cc1ccc(C[NH3+])cc1C#N 82631698 486821891 /nfs/dbraw/zinc/82/18/91/486821891.db2.gz IBHTYPGPNKZSNB-UHFFFAOYSA-N 1 0 146.193 1.325 50 30 ADEARO Cc1cc(C#N)ccc1CC[NH3+] 238481989 582460095 /nfs/dbraw/zinc/46/00/95/582460095.db2.gz ADNYAZGBPVFEFH-UHFFFAOYSA-N 1 0 160.220 1.368 50 30 ADEARO COc1ccc(C[N+](C)=O)c(OC)c1 84688 582490202 /nfs/dbraw/zinc/49/02/02/582490202.db2.gz WROJOHISQANOKD-XFFZJAGNSA-N 1 0 195.218 1.263 50 30 ADEARO c1ccc(C[N@@H+]2CC[C@H]3O[C@H]3C2)cc1 203450340 582503757 /nfs/dbraw/zinc/50/37/57/582503757.db2.gz JFKIYXNTBUQZJM-NEPJUHHUSA-N 1 0 189.258 1.660 50 30 ADEARO ON=C1CCCC[C@H]1[NH+]1CCCC1 255981824 582546063 /nfs/dbraw/zinc/54/60/63/582546063.db2.gz JSTVMSJJYIKISG-SNVBAGLBSA-N 1 0 182.267 1.855 50 30 ADEARO ON=C1CCCC[C@@H]1[NH+]1CCCC1 255981823 582546111 /nfs/dbraw/zinc/54/61/11/582546111.db2.gz JSTVMSJJYIKISG-JTQLQIEISA-N 1 0 182.267 1.855 50 30 ADEARO N#Cc1cccc([C@H]([NH3+])CF)c1 238685274 582574378 /nfs/dbraw/zinc/57/43/78/582574378.db2.gz XLLZDBOXYLFJOB-SECBINFHSA-N 1 0 164.183 1.528 50 30 ADEARO CCCC[C@H]([NH3+])CCC=O 113421400 583252190 /nfs/dbraw/zinc/25/21/90/583252190.db2.gz ORVSGWYSBVGNHO-QMMMGPOBSA-N 1 0 143.230 1.483 50 30 ADEARO CCCC[C@@H]([NH3+])CCC=O 113421396 583252237 /nfs/dbraw/zinc/25/22/37/583252237.db2.gz ORVSGWYSBVGNHO-MRVPVSSYSA-N 1 0 143.230 1.483 50 30 ADEARO C=C(C)C[NH2+]Cc1ccnn1C 70904771 490018023 /nfs/dbraw/zinc/01/80/23/490018023.db2.gz CUYURPZJYWGAAG-UHFFFAOYSA-N 1 0 165.240 1.086 50 30 ADEARO CC#CC[N@@H+](CC)CC(C)(C)O 83825835 491025337 /nfs/dbraw/zinc/02/53/37/491025337.db2.gz FIVLBNUKPSRATL-UHFFFAOYSA-N 1 0 169.268 1.103 50 30 ADEARO C[NH2+]Cc1cc(C#N)cs1 86500159 491029141 /nfs/dbraw/zinc/02/91/41/491029141.db2.gz QKKWDSKROVKXIO-UHFFFAOYSA-N 1 0 152.222 1.339 50 30 ADEARO C#CCCCOc1ccc(C[NH3+])cn1 263624940 491045907 /nfs/dbraw/zinc/04/59/07/491045907.db2.gz VJULQBNGWWGYSG-UHFFFAOYSA-N 1 0 190.246 1.333 50 30 ADEARO C=CCC[C@@H](C)C[NH3+] 82763113 1188777092 /nfs/dbraw/zinc/77/70/92/1188777092.db2.gz JEDAVAJXFVJEJG-SSDOTTSWSA-N 1 0 113.204 1.547 50 30 ADEARO C=CCC[C@H](C)C[NH3+] 82763112 1188777185 /nfs/dbraw/zinc/77/71/85/1188777185.db2.gz JEDAVAJXFVJEJG-ZETCQYMHSA-N 1 0 113.204 1.547 50 30 ADEARO C=CC1([NH3+])CCCC1 59357016 697623184 /nfs/dbraw/zinc/62/31/84/697623184.db2.gz VDFOZBKJGIZQHR-UHFFFAOYSA-N 1 0 111.188 1.444 50 30 ADEARO C[N@@+]12CCCC[C@@H]1[C@H](C#N)CCC2 252461248 133424234 /nfs/dbraw/zinc/42/42/34/133424234.db2.gz LPETYMAKMFRORA-LOWVWBTDSA-N 1 0 179.287 1.919 50 30 biogenic ADEARO C=CC[N@+]1(C)C[C@H](C)/C(=N\O)C[C@H]1C 252463227 133424372 /nfs/dbraw/zinc/42/43/72/133424372.db2.gz ZUWREXCVCPYHJP-SSVBUEBGSA-O 1 0 197.302 1.878 50 30 ADEARO CCC(O)(C#CC[NH+]1CCCC1)CC 68193 342925284 /nfs/dbraw/zinc/92/52/84/342925284.db2.gz UMTZZSAHTPUJIW-UHFFFAOYSA-N 1 0 195.306 1.637 50 30 ADEARO CC(=O)/C=C/c1cc[n+](C)cc1 134877 342927762 /nfs/dbraw/zinc/92/77/62/342927762.db2.gz DNMJWEQCAUPUMK-ONEGZZNKSA-N 1 0 162.212 1.113 50 30 ADEARO CC1=CCN(C(C)(C)C)CC1=O 229447 342931662 /nfs/dbraw/zinc/93/16/62/342931662.db2.gz JOFJCRVLOOICDC-UHFFFAOYSA-N 1 0 167.252 1.616 50 30 ADEARO CC[C@@H](O)C#CC[NH+]1CCCCC1 268607 342932416 /nfs/dbraw/zinc/93/24/16/342932416.db2.gz VBHISEDEYNILJX-LLVKDONJSA-N 1 0 181.279 1.247 50 30 ADEARO CC[C@H](O)C#CC[NH+]1CCCCC1 268606 342932441 /nfs/dbraw/zinc/93/24/41/342932441.db2.gz VBHISEDEYNILJX-NSHDSACASA-N 1 0 181.279 1.247 50 30 ADEARO CC[C@@](C)(O)C#CC[NH+]1CCCCC1 296348 342932887 /nfs/dbraw/zinc/93/28/87/342932887.db2.gz HMZOQGZJOUNSBR-GFCCVEGCSA-N 1 0 195.306 1.637 50 30 ADEARO CC[NH+](CC)CCC#N 1555287 342947024 /nfs/dbraw/zinc/94/70/24/342947024.db2.gz LFFKXGFSDGRFQA-UHFFFAOYSA-N 1 0 126.203 1.242 50 30 ADEARO C[N+](C)(C)CC(=O)Nc1ccccc1 2015376 342966861 /nfs/dbraw/zinc/96/68/61/342966861.db2.gz PVTQEUUYCOYHPV-UHFFFAOYSA-O 1 0 193.270 1.331 50 30 in-vitro ADEARO CCCC[NH2+]CCS 3870759 342985482 /nfs/dbraw/zinc/98/54/82/342985482.db2.gz OUMFAUYLXGTBCX-UHFFFAOYSA-N 1 0 133.260 1.306 50 30 in-vitro ADEARO CC(C)[NH+]1CCC(=NO)CC1 4291334 342990128 /nfs/dbraw/zinc/99/01/28/342990128.db2.gz RMFFSKKIWBIELK-UHFFFAOYSA-N 1 0 156.229 1.321 50 30 ADEARO CCC[NH+]1CCC(=NO)CC1 4291335 342990140 /nfs/dbraw/zinc/99/01/40/342990140.db2.gz HNKLVQOBIKVUML-UHFFFAOYSA-N 1 0 156.229 1.322 50 30 ADEARO Cc1cc(/[NH+]=C/N(C)C)no1 4300291 342990440 /nfs/dbraw/zinc/99/04/40/342990440.db2.gz VTHSLCDEONMVBI-VMPITWQZSA-N 1 0 153.185 1.204 50 30 ADEARO C[C@H]1CCC[C@@H](C)[N@@H+]1CC#C[C@@H](C)O 4006649 342986765 /nfs/dbraw/zinc/98/67/65/342986765.db2.gz OJLCSTOZJSMUKT-GRYCIOLGSA-N 1 0 195.306 1.634 50 30 ADEARO CN(C)/C=[NH+]/c1sccc1C#N 5477515 343003467 /nfs/dbraw/zinc/00/34/67/343003467.db2.gz DXBRYXDLSGSIMF-UXBLZVDNSA-N 1 0 179.248 1.841 50 30 ADEARO CCC[C@H](O)C#CC[NH+]1CCCCC1 5469524 343003471 /nfs/dbraw/zinc/00/34/71/343003471.db2.gz XOPFRFKLELDPCW-LBPRGKRZSA-N 1 0 195.306 1.637 50 30 ADEARO CCC[C@@H](O)C#CC[NH+]1CCCCC1 5469801 343003498 /nfs/dbraw/zinc/00/34/98/343003498.db2.gz XOPFRFKLELDPCW-GFCCVEGCSA-N 1 0 195.306 1.637 50 30 ADEARO CC[S+](C)CC 5599514 343005570 /nfs/dbraw/zinc/00/55/70/343005570.db2.gz PASFIQXJEUGATN-UHFFFAOYSA-N 1 0 105.226 1.274 50 30 ADEARO C[C@H]1C/C(=N\O)[C@H](C)C[N@@H+]1C 12410303 343030860 /nfs/dbraw/zinc/03/08/60/343030860.db2.gz ONKISBIHPDPWJL-URPQZBFOSA-N 1 0 156.229 1.177 50 30 ADEARO CC(C)[N@@H+]1C[C@@H]2CCC[C@H](C1)C2=NO 12506077 343031884 /nfs/dbraw/zinc/03/18/84/343031884.db2.gz UHONYJVJCKIJFU-AOOOYVTPSA-N 1 0 196.294 1.957 50 30 ADEARO CC1CC[NH+](CCC#N)CC1 15442122 343042139 /nfs/dbraw/zinc/04/21/39/343042139.db2.gz KTIJMGLLLNVUDN-UHFFFAOYSA-N 1 0 152.241 1.632 50 30 ADEARO C[C@H]1C[C@H](C)C[NH+](CCC#N)C1 19507531 343056690 /nfs/dbraw/zinc/05/66/90/343056690.db2.gz IQEZHJBCMSTCAW-UWVGGRQHSA-N 1 0 166.268 1.878 50 30 ADEARO CCC(CC)[NH2+]CCC#N 20199613 343068867 /nfs/dbraw/zinc/06/88/67/343068867.db2.gz MWQQQTMDMMVPQA-UHFFFAOYSA-N 1 0 140.230 1.678 50 30 in-vitro ADEARO C(#CC1CC1)C[NH+]1CCCCC1 22015103 343077601 /nfs/dbraw/zinc/07/76/01/343077601.db2.gz XRAVQMHYRDLKCR-UHFFFAOYSA-N 1 0 163.264 1.886 50 30 ADEARO C[NH2+]CCOc1cccc(C#N)c1 20524903 343074415 /nfs/dbraw/zinc/07/44/15/343074415.db2.gz NINXSIIXDZIVFL-UHFFFAOYSA-N 1 0 176.219 1.156 50 30 in-vitro ADEARO C[NH+](C)/C=C/C=C1C(=O)CCCC1=O 49563538 343276186 /nfs/dbraw/zinc/27/61/86/343276186.db2.gz NTATWNGYBCNGDV-XBXARRHUSA-N 1 0 193.246 1.310 50 30 ADEARO C#CC(C)(C)[NH2+]CC(C)C 69678414 343432349 /nfs/dbraw/zinc/43/23/49/343432349.db2.gz YJJWZTVPRSPZCY-UHFFFAOYSA-N 1 0 139.242 1.644 50 30 ADEARO C=C(Cl)C[NH+]1CCCC1 96026969 343692969 /nfs/dbraw/zinc/69/29/69/343692969.db2.gz FLQGXCIKROQMRD-UHFFFAOYSA-N 1 0 145.633 1.835 50 30 ADEARO COC[C@H]([NH3+])c1ccc(C#N)cc1 104662604 343734684 /nfs/dbraw/zinc/73/46/84/343734684.db2.gz OKVAGQAJKRKQLI-JTQLQIEISA-N 1 0 176.219 1.204 50 30 ADEARO C#CC(C)(C)[N@H+]1CC[C@@H](O)[C@@H](C)C1 169685117 166012550 /nfs/dbraw/zinc/01/25/50/166012550.db2.gz NRUDMNCWYTZHLH-VHSXEESVSA-N 1 0 181.279 1.101 50 30 ADEARO C#CC(C)(C)[N@H+]1CC[C@H](O)[C@@H](C)C1 19798217 166012618 /nfs/dbraw/zinc/01/26/18/166012618.db2.gz NRUDMNCWYTZHLH-UWVGGRQHSA-N 1 0 181.279 1.101 50 30 ADEARO C#CC(C)(C)[N@H+]1CC[C@@H](O)[C@H](C)C1 102994732 166012721 /nfs/dbraw/zinc/01/27/21/166012721.db2.gz NRUDMNCWYTZHLH-NXEZZACHSA-N 1 0 181.279 1.101 50 30 ADEARO C#CC(C)(C)[N@H+]1CC[C@H](O)[C@H](C)C1 19798216 166012874 /nfs/dbraw/zinc/01/28/74/166012874.db2.gz NRUDMNCWYTZHLH-ZJUUUORDSA-N 1 0 181.279 1.101 50 30 ADEARO C#CC(C)(C)[NH2+]CCC(=O)/C(C)=C/C 19594814 166013060 /nfs/dbraw/zinc/01/30/60/166013060.db2.gz BRYKIEZOFNCPOG-UXBLZVDNSA-N 1 0 193.290 1.913 50 30 ADEARO C#CC(C)(C)[NH2+]C(C)(C)C 2003762 166013265 /nfs/dbraw/zinc/01/32/65/166013265.db2.gz YXIAJHJGVGZXCG-UHFFFAOYSA-N 1 0 139.242 1.786 50 30 in-vitro ADEARO C#CC1([NH3+])CCCCC1 2140860 166014208 /nfs/dbraw/zinc/01/42/08/166014208.db2.gz GDKOYYDQISQOMH-UHFFFAOYSA-N 1 0 123.199 1.281 50 30 ADEARO C#CC1CCC([NH3+])CC1 166787779 166014587 /nfs/dbraw/zinc/01/45/87/166014587.db2.gz BOIYQEFXOGKUHY-UHFFFAOYSA-N 1 0 123.199 1.137 50 30 ADEARO C#CC([NH3+])(CC)CC 2567982 166014730 /nfs/dbraw/zinc/01/47/30/166014730.db2.gz WHNOKDNCUNZBLW-UHFFFAOYSA-N 1 0 111.188 1.137 50 30 in-vitro ADEARO C#CCC1CC[NH2+]CC1 72231486 166014968 /nfs/dbraw/zinc/01/49/68/166014968.db2.gz STZDXUXQXGQAHH-UHFFFAOYSA-N 1 0 123.199 1.009 50 30 ADEARO C#CC1(O)CC(C)(C)[NH2+]C(C)(C)C1 62927 166015226 /nfs/dbraw/zinc/01/52/26/166015226.db2.gz WKHGZAFSCCRZQJ-UHFFFAOYSA-N 1 0 181.279 1.291 50 30 in-vitro ADEARO C#CCCCC#CC[NH+](C)C 1829890 166015956 /nfs/dbraw/zinc/01/59/56/166015956.db2.gz HNEUORUGNRARMU-UHFFFAOYSA-N 1 0 149.237 1.355 50 30 ADEARO C#CCCCCCC[NH3+] 67174034 166016040 /nfs/dbraw/zinc/01/60/40/166016040.db2.gz REQFTYFGWVLWOQ-UHFFFAOYSA-N 1 0 125.215 1.529 50 30 ADEARO C#CC[N@@H+](C)[C@@H](C)CCC 27204239 166016741 /nfs/dbraw/zinc/01/67/41/166016741.db2.gz BSNWMBHBPLPDNI-VIFPVBQESA-N 1 0 139.242 1.740 50 30 ADEARO C#CC[N@@H+](C)[C@H](C)CCC 27204233 166016972 /nfs/dbraw/zinc/01/69/72/166016972.db2.gz BSNWMBHBPLPDNI-SECBINFHSA-N 1 0 139.242 1.740 50 30 ADEARO C#CC[N@@H+](C)C1CCCCC1 41635669 166017503 /nfs/dbraw/zinc/01/75/03/166017503.db2.gz LVRZIHLQGYPAIG-UHFFFAOYSA-N 1 0 151.253 1.884 50 30 ADEARO C#CC[N@@H+](C)Cc1ccccc1 53084618 166017656 /nfs/dbraw/zinc/01/76/56/166017656.db2.gz DPWPWRLQFGFJFI-UHFFFAOYSA-N 1 0 159.232 1.752 50 30 world ADEARO C#CC[N@@H+](C)Cc1ccc(OC)cc1 42211294 166017879 /nfs/dbraw/zinc/01/78/79/166017879.db2.gz RXBHBEQTQDMBRF-UHFFFAOYSA-N 1 0 189.258 1.760 50 30 ADEARO C#CC[N@@H+](CCO)Cc1ccccc1 59015853 166019441 /nfs/dbraw/zinc/01/94/41/166019441.db2.gz YYPOTADBPXCJBI-UHFFFAOYSA-N 1 0 189.258 1.114 50 30 ADEARO C#CC[NH+](CCC)CCC 19594772 166019450 /nfs/dbraw/zinc/01/94/50/166019450.db2.gz ATTMKPWGJILFFV-UHFFFAOYSA-N 1 0 139.242 1.742 50 30 in-vitro ADEARO C#CC[NH+]1CCC(C(F)(F)F)CC1 20247155 166020054 /nfs/dbraw/zinc/02/00/54/166020054.db2.gz ONRYAOYLQQJFFI-UHFFFAOYSA-N 1 0 191.196 1.894 50 30 ADEARO C#CC[NH+]1CCC(C)CC1 41635689 166020071 /nfs/dbraw/zinc/02/00/71/166020071.db2.gz DKCIBPHGBBYNBA-UHFFFAOYSA-N 1 0 137.226 1.352 50 30 in-vitro ADEARO C#CC[NH2+]C1CCCCC1 2193161 166021052 /nfs/dbraw/zinc/02/10/52/166021052.db2.gz PDZCAXWOOIGGAM-UHFFFAOYSA-N 1 0 137.226 1.542 50 30 in-vitro ADEARO C#CC[NH2+]CCCC 2509936 166021745 /nfs/dbraw/zinc/02/17/45/166021745.db2.gz IONYZQJNJQZUMX-UHFFFAOYSA-N 1 0 111.188 1.009 50 30 ADEARO C#CC[NH2+][C@@H](C)Cc1ccccc1 3639353 166023476 /nfs/dbraw/zinc/02/34/76/166023476.db2.gz UUFAJPMQSFXDFR-NSHDSACASA-N 1 0 173.259 1.840 50 30 in-vitro ADEARO C#CC[NH2+][C@@H](C)[C@H](O)c1ccccc1 19874304 166023504 /nfs/dbraw/zinc/02/35/04/166023504.db2.gz KMOIUKZBKVNBOP-JQWIXIFHSA-N 1 0 189.258 1.331 50 30 ADEARO C#CC[NH2+][C@@H](C)[C@@H](O)c1ccccc1 19874300 166024168 /nfs/dbraw/zinc/02/41/68/166024168.db2.gz KMOIUKZBKVNBOP-CMPLNLGQSA-N 1 0 189.258 1.331 50 30 ADEARO C#CC[NH2+]Cc1ccc(OC)cc1 54958183 166024193 /nfs/dbraw/zinc/02/41/93/166024193.db2.gz JZGHMJGUTONMCK-UHFFFAOYSA-N 1 0 175.231 1.418 50 30 in-vitro ADEARO C#CC[NH2+]Cc1ccc(C)cc1 54958181 166024578 /nfs/dbraw/zinc/02/45/78/166024578.db2.gz HXBIXZMNCWBMHH-UHFFFAOYSA-N 1 0 159.232 1.718 50 30 in-vitro ADEARO C#CC[NH2+]Cc1ccc2ccccc2n1 20246156 166024664 /nfs/dbraw/zinc/02/46/64/166024664.db2.gz DFRITLDAMTVHCA-UHFFFAOYSA-N 1 0 196.253 1.958 50 30 in-vitro ADEARO C#CC[NH2+]Cc1ccccc1 19312725 166025121 /nfs/dbraw/zinc/02/51/21/166025121.db2.gz LDYBFSGEBHSTOQ-UHFFFAOYSA-N 1 0 145.205 1.409 50 30 in-vitro ADEARO C#CC[NH2+]Cc1ccc(F)cc1 19875343 166025139 /nfs/dbraw/zinc/02/51/39/166025139.db2.gz ZFPBOTMQBZSPNT-UHFFFAOYSA-N 1 0 163.195 1.549 50 30 in-vitro ADEARO C#CC[NH2+][C@@H](C)c1ccccc1 19459484 166025182 /nfs/dbraw/zinc/02/51/82/166025182.db2.gz UKYMPSBRJNWAAY-JTQLQIEISA-N 1 0 159.232 1.970 50 30 in-vitro ADEARO C#CC[NH2+]Cc1cccc(C)n1 51575986 166025201 /nfs/dbraw/zinc/02/52/01/166025201.db2.gz PKUYZIDVHHOXNL-UHFFFAOYSA-N 1 0 160.220 1.113 50 30 in-vitro ADEARO C#CC[NH2+][C@H](C)c1ccccc1 19459482 166025998 /nfs/dbraw/zinc/02/59/98/166025998.db2.gz UKYMPSBRJNWAAY-SNVBAGLBSA-N 1 0 159.232 1.970 50 30 in-vitro ADEARO C#CC[NH2+][C@H](C)Cc1ccccc1 2564446 166026078 /nfs/dbraw/zinc/02/60/78/166026078.db2.gz UUFAJPMQSFXDFR-LLVKDONJSA-N 1 0 173.259 1.840 50 30 in-vitro ADEARO C#CC[NH2+][C@@H]1CCCC[C@@H]1C(C)=O 54969056 166026260 /nfs/dbraw/zinc/02/62/60/166026260.db2.gz BTXVJMQLXLINKM-GHMZBOCLSA-N 1 0 179.263 1.357 50 30 ADEARO C#CC[NH2+][C@H]1CCc2ccccc21 19875505 166026284 /nfs/dbraw/zinc/02/62/84/166026284.db2.gz RUOKEQAAGRXIBM-LBPRGKRZSA-N 1 0 171.243 1.897 50 30 in-vivo ADEARO C#CC[NH2+][C@@H]1CCc2ccccc21 19875504 166026677 /nfs/dbraw/zinc/02/66/77/166026677.db2.gz RUOKEQAAGRXIBM-GFCCVEGCSA-N 1 0 171.243 1.897 50 30 biogenic,fda ADEARO C#CC[NH2+][C@H](C)[C@H](O)c1ccccc1 19874302 166026761 /nfs/dbraw/zinc/02/67/61/166026761.db2.gz KMOIUKZBKVNBOP-PWSUYJOCSA-N 1 0 189.258 1.331 50 30 ADEARO C#CC[NH2+][C@H]1CCCC[C@@H]1C(C)=O 54969054 166026863 /nfs/dbraw/zinc/02/68/63/166026863.db2.gz BTXVJMQLXLINKM-MNOVXSKESA-N 1 0 179.263 1.357 50 30 ADEARO C#CC[NH2+][C@H]1CCCC[C@H]1C(C)=O 54969053 166026967 /nfs/dbraw/zinc/02/69/67/166026967.db2.gz BTXVJMQLXLINKM-QWRGUYRKSA-N 1 0 179.263 1.357 50 30 ADEARO C#CC[NH2+][C@@H]1CCCC[C@H]1C(C)=O 54969055 166027204 /nfs/dbraw/zinc/02/72/04/166027204.db2.gz BTXVJMQLXLINKM-WDEREUQCSA-N 1 0 179.263 1.357 50 30 ADEARO C#CC[NH2+][C@H](C)[C@@H](O)c1ccccc1 19874298 166027787 /nfs/dbraw/zinc/02/77/87/166027787.db2.gz KMOIUKZBKVNBOP-ZYHUDNBSSA-N 1 0 189.258 1.331 50 30 ADEARO C#CCOc1cc(C[NH3+])ccc1OC 37700715 166029173 /nfs/dbraw/zinc/02/91/73/166029173.db2.gz KDTGLOUUZDZDAM-UHFFFAOYSA-N 1 0 191.230 1.166 50 30 in-vitro ADEARO C#CCOc1cccc(C[NH3+])c1 37655313 166029278 /nfs/dbraw/zinc/02/92/78/166029278.db2.gz HJRRIIDDJBGOMW-UHFFFAOYSA-N 1 0 161.204 1.157 50 30 in-vitro ADEARO C#CCOc1ccccc1C[NH3+] 20083476 166029654 /nfs/dbraw/zinc/02/96/54/166029654.db2.gz ZZJKDLUFTVPJGN-UHFFFAOYSA-N 1 0 161.204 1.157 50 30 in-vitro ADEARO C#CCOc1ccccc1C[NH2+]C 20083790 166029969 /nfs/dbraw/zinc/02/99/69/166029969.db2.gz PJPJERGJAVJLHY-UHFFFAOYSA-N 1 0 175.231 1.418 50 30 in-vitro ADEARO C#CCOc1ccc(C[NH3+])cc1 37698876 166030155 /nfs/dbraw/zinc/03/01/55/166030155.db2.gz VUVHYJKFIRKPJR-UHFFFAOYSA-N 1 0 161.204 1.157 50 30 in-vitro ADEARO C#CCOc1cccc([C@H](C)[NH3+])c1 37698181 166030165 /nfs/dbraw/zinc/03/01/65/166030165.db2.gz ZOQWYVSXOPJBGL-VIFPVBQESA-N 1 0 175.231 1.718 50 30 ADEARO C#CCOc1cccc([C@@H](C)[NH3+])c1 37698182 166030518 /nfs/dbraw/zinc/03/05/18/166030518.db2.gz ZOQWYVSXOPJBGL-SECBINFHSA-N 1 0 175.231 1.718 50 30 ADEARO C#CCOc1ccc(CC[NH3+])cc1 37720359 166030734 /nfs/dbraw/zinc/03/07/34/166030734.db2.gz FLTIEIVNYBTONH-UHFFFAOYSA-N 1 0 175.231 1.200 50 30 in-vitro ADEARO C#CC[C@@H](Cc1ccccc1)[NH2+]C 51074760 166031061 /nfs/dbraw/zinc/03/10/61/166031061.db2.gz VUENPIWQWZGOPQ-LBPRGKRZSA-N 1 0 173.259 1.840 50 30 in-vitro ADEARO C#CC[C@@H]([NH3+])Cc1ccccc1 51074644 166031194 /nfs/dbraw/zinc/03/11/94/166031194.db2.gz YRERGVCWPVLYIF-LLVKDONJSA-N 1 0 159.232 1.580 50 30 in-vitro ADEARO C#CC[C@@H]([NH2+]C)c1ccccc1 51074877 166031198 /nfs/dbraw/zinc/03/11/98/166031198.db2.gz GXRHHDMKONMETQ-LLVKDONJSA-N 1 0 159.232 1.970 50 30 in-vitro ADEARO C#CC[C@@H]([NH3+])CC(F)(F)F 51075083 166031744 /nfs/dbraw/zinc/03/17/44/166031744.db2.gz AUQIMLBEYWBIOG-RXMQYKEDSA-N 1 0 151.131 1.289 50 30 ADEARO C#CC[C@@H]1CCCC[NH2+]1 62772338 166032627 /nfs/dbraw/zinc/03/26/27/166032627.db2.gz FTKJGWQYSGSAHA-MRVPVSSYSA-N 1 0 123.199 1.152 50 30 ADEARO C#CC[C@@H]([NH3+])c1ccccc1 12336865 166032670 /nfs/dbraw/zinc/03/26/70/166032670.db2.gz ZWEQNVMYOUDKQT-SNVBAGLBSA-N 1 0 145.205 1.710 50 30 in-vitro ADEARO C#CC[C@@H]1CCC[NH2+]C1 34475912 166032909 /nfs/dbraw/zinc/03/29/09/166032909.db2.gz CWTDXYQGBZFAGI-MRVPVSSYSA-N 1 0 123.199 1.009 50 30 ADEARO C#CC[N+](CC)(CC)CC#CC=C 1819785 166033327 /nfs/dbraw/zinc/03/33/27/166033327.db2.gz GXGHDADVGVDEMN-UHFFFAOYSA-N 1 0 176.283 1.666 50 30 ADEARO C#CC[n+]1ccn2c(C)ccc2c1C 270653 166033636 /nfs/dbraw/zinc/03/36/36/166033636.db2.gz ZFDBYBQTPSOJDK-UHFFFAOYSA-N 1 0 185.250 1.477 50 30 ADEARO C#CC[C@H]1CCC[NH2+]C1 34475913 166033701 /nfs/dbraw/zinc/03/37/01/166033701.db2.gz CWTDXYQGBZFAGI-QMMMGPOBSA-N 1 0 123.199 1.009 50 30 ADEARO C#CC[n+]1ccn2cccc2c1C 270651 166033834 /nfs/dbraw/zinc/03/38/34/166033834.db2.gz YEXDTUPDTAFGAQ-UHFFFAOYSA-N 1 0 171.223 1.168 50 30 ADEARO C#CC[n+]1ccn2c(C)ccc2c1CC 270706 166034221 /nfs/dbraw/zinc/03/42/21/166034221.db2.gz KWVWXHWGXMUQBF-UHFFFAOYSA-N 1 0 199.277 1.731 50 30 ADEARO C#CC[C@H]([NH3+])CC(F)(F)F 51075082 166034238 /nfs/dbraw/zinc/03/42/38/166034238.db2.gz AUQIMLBEYWBIOG-YFKPBYRVSA-N 1 0 151.131 1.289 50 30 ADEARO C#CC[N+](C)(C)CC(=C)C 1247535 166034416 /nfs/dbraw/zinc/03/44/16/166034416.db2.gz XIXZBYVXYMNSNR-UHFFFAOYSA-N 1 0 138.234 1.272 50 30 ADEARO C#CC[C@H]([NH3+])c1ccccc1 12336864 166034454 /nfs/dbraw/zinc/03/44/54/166034454.db2.gz ZWEQNVMYOUDKQT-JTQLQIEISA-N 1 0 145.205 1.710 50 30 in-vitro ADEARO C#CC[C@H]([NH2+]C)c1ccccc1 51074874 166034486 /nfs/dbraw/zinc/03/44/86/166034486.db2.gz GXRHHDMKONMETQ-NSHDSACASA-N 1 0 159.232 1.970 50 30 in-vitro ADEARO C#CC[C@H](Cc1ccccc1)[NH2+]C 51074761 166034829 /nfs/dbraw/zinc/03/48/29/166034829.db2.gz VUENPIWQWZGOPQ-GFCCVEGCSA-N 1 0 173.259 1.840 50 30 in-vitro ADEARO C#CC[C@H]([NH3+])Cc1ccccc1 51074641 166034888 /nfs/dbraw/zinc/03/48/88/166034888.db2.gz YRERGVCWPVLYIF-NSHDSACASA-N 1 0 159.232 1.580 50 30 in-vitro ADEARO C#CC[C@H]1CCCC[NH2+]1 62772339 166035149 /nfs/dbraw/zinc/03/51/49/166035149.db2.gz FTKJGWQYSGSAHA-QMMMGPOBSA-N 1 0 123.199 1.152 50 30 ADEARO C#C[C@@]1(O)CC[N@H+](C(C)(C)C)C[C@H]1C 4525107 166037043 /nfs/dbraw/zinc/03/70/43/166037043.db2.gz ULFVSNXPAQBNDD-ZYHUDNBSSA-N 1 0 195.306 1.491 50 30 ADEARO C#C[C@@]1(O)C[C@@H](C)[NH2+][C@H]2CCCC[C@H]21 202062 166037094 /nfs/dbraw/zinc/03/70/94/166037094.db2.gz CGXPLMNBJQMOOL-WISYIIOYSA-N 1 0 193.290 1.291 50 30 ADEARO C#C[C@H](C)[NH2+]C1CCCCC1 63772497 166037329 /nfs/dbraw/zinc/03/73/29/166037329.db2.gz RJUDENKDQFXMGK-VIFPVBQESA-N 1 0 151.253 1.930 50 30 ADEARO C#C[C@H](C[NH+]1CCCC1)N1CCCC1 22579169 166037382 /nfs/dbraw/zinc/03/73/82/166037382.db2.gz JBZKIJYLGDRJHZ-GFCCVEGCSA-N 1 0 192.306 1.180 50 30 ADEARO C#C[C@@]1(O)C[C@H](C)[NH2+][C@H]2CCCC[C@H]21 4111131 166037710 /nfs/dbraw/zinc/03/77/10/166037710.db2.gz CGXPLMNBJQMOOL-WHOHXGKFSA-N 1 0 193.290 1.291 50 30 ADEARO C#C[C@@]1(O)CC[N@H+](C(C)(C)C)C[C@@H]1C 1064251 166037743 /nfs/dbraw/zinc/03/77/43/166037743.db2.gz ULFVSNXPAQBNDD-CMPLNLGQSA-N 1 0 195.306 1.491 50 30 ADEARO C#C[C@H]([NH3+])c1ccccc1 32501210 166038922 /nfs/dbraw/zinc/03/89/22/166038922.db2.gz WTZFFHKYDKHUSG-VIFPVBQESA-N 1 0 131.178 1.320 50 30 in-vitro ADEARO C#C[C@H]([NH3+])C1CCCCC1 83255207 166039056 /nfs/dbraw/zinc/03/90/56/166039056.db2.gz XIEIQEFDSYPLQZ-VIFPVBQESA-N 1 0 137.226 1.527 50 30 in-vitro ADEARO C#C[C@](C)(CC)[NH2+]CC(=O)C(C)(C)C 34929095 166039387 /nfs/dbraw/zinc/03/93/87/166039387.db2.gz LMLIKYMSVRJDOZ-GFCCVEGCSA-N 1 0 195.306 1.993 50 30 ADEARO C#C[C@H]([NH3+])Cc1ccccc1 39250338 166039928 /nfs/dbraw/zinc/03/99/28/166039928.db2.gz NWWUPXXMVARFJI-JTQLQIEISA-N 1 0 145.205 1.190 50 30 ADEARO C#C[C@]1(O)C[C@H](C)[NH2+][C@H]2CCCC[C@H]21 4111133 166040606 /nfs/dbraw/zinc/04/06/06/166040606.db2.gz CGXPLMNBJQMOOL-USZNOCQGSA-N 1 0 193.290 1.291 50 30 ADEARO C#Cc1ccc(CC[NH3+])cc1 44397789 166040827 /nfs/dbraw/zinc/04/08/27/166040827.db2.gz IQKRPWVXIIUCCA-UHFFFAOYSA-N 1 0 145.205 1.169 50 30 ADEARO C#C[C@]1(O)C[C@H](C)[NH2+][C@@H]2CCCC[C@@H]21 215820866 166040940 /nfs/dbraw/zinc/04/09/40/166040940.db2.gz CGXPLMNBJQMOOL-YFKTTZPYSA-N 1 0 193.290 1.291 50 30 ADEARO C#C[C@]1(O)C[C@H](C)[NH2+][C@@H]2CCCC[C@H]21 245228085 166040949 /nfs/dbraw/zinc/04/09/49/166040949.db2.gz CGXPLMNBJQMOOL-QCNOEVLYSA-N 1 0 193.290 1.291 50 30 ADEARO C#Cc1ccc(C[NH3+])cc1 35323262 166041298 /nfs/dbraw/zinc/04/12/98/166041298.db2.gz JQYMHUXNIQEVSX-UHFFFAOYSA-N 1 0 131.178 1.127 50 30 in-vitro ADEARO C#C[C@]1(O)C[C@@H](C)[NH2+][C@H]2CCCC[C@H]21 4111132 166041633 /nfs/dbraw/zinc/04/16/33/166041633.db2.gz CGXPLMNBJQMOOL-WYUUTHIRSA-N 1 0 193.290 1.291 50 30 ADEARO C#C[C@]1(O)CC[N@H+](C(C)(C)C)C[C@H]1C 13510779 166041853 /nfs/dbraw/zinc/04/18/53/166041853.db2.gz ULFVSNXPAQBNDD-PWSUYJOCSA-N 1 0 195.306 1.491 50 30 ADEARO C#C[C@]1(O)CC[N@H+](C(C)(C)C)C[C@@H]1C 13510782 166041986 /nfs/dbraw/zinc/04/19/86/166041986.db2.gz ULFVSNXPAQBNDD-JQWIXIFHSA-N 1 0 195.306 1.491 50 30 ADEARO C#Cc1cncc([C@@H]2CCC[N@H+]2C)c1 3826943 166043666 /nfs/dbraw/zinc/04/36/66/166043666.db2.gz NUPUDYKEEJNZRG-LBPRGKRZSA-N 1 0 186.258 1.830 50 30 in-man ADEARO C(/C=C/c1ccccc1)=[NH+]/n1cnnc1 12408860 166044296 /nfs/dbraw/zinc/04/42/96/166044296.db2.gz HIQAKCUTUJDMGW-UQAUATQKSA-N 1 0 198.229 1.825 50 30 ADEARO C(=C/c1ccccc1)\C=[NH+]\n1cnnc1 2695824 166044540 /nfs/dbraw/zinc/04/45/40/166044540.db2.gz HIQAKCUTUJDMGW-CUJDEGIUSA-N 1 0 198.229 1.825 50 30 ADEARO C(#Cc1ccccc1)C[NH2+]C1CC1 16451156 166045082 /nfs/dbraw/zinc/04/50/82/166045082.db2.gz DBYVRWAREVKLLQ-UHFFFAOYSA-N 1 0 171.243 1.790 50 30 ADEARO C/C(NC(C)C)=[NH+]\C(C)C 38362802 166054344 /nfs/dbraw/zinc/05/43/44/166054344.db2.gz SYCZCVFOEPCWBF-UHFFFAOYSA-N 1 0 142.246 1.811 50 30 in-vitro ADEARO C/C(=[NH+]\c1ccc(Cl)nn1)N(C)C 15022336 166055829 /nfs/dbraw/zinc/05/58/29/166055829.db2.gz NHXNBGBJOOYSEA-UXBLZVDNSA-N 1 0 198.657 1.742 50 30 ADEARO C/C(C[NH+]1CCCCC1)=N\O 5105002 166056779 /nfs/dbraw/zinc/05/67/79/166056779.db2.gz UUQTWPVYYBAXPW-CMDGGOBGSA-N 1 0 156.229 1.322 50 30 ADEARO CC(=[NH2+])NCc1ccccc1 3606193 166057575 /nfs/dbraw/zinc/05/75/75/166057575.db2.gz TVGAZFIPLVKCJM-UHFFFAOYSA-N 1 0 148.209 1.564 50 30 in-vivo ADEARO CC(=[NH2+])Nc1ccc([N+](=O)[O-])cc1 13138804 166057936 /nfs/dbraw/zinc/05/79/36/166057936.db2.gz FTMKJEGLDYVQPA-UHFFFAOYSA-N 1 0 179.179 1.603 50 30 ADEARO CC(=[NH2+])NC1=NCCCCC1 72406652 166058131 /nfs/dbraw/zinc/05/81/31/166058131.db2.gz NNIBUBKFFCVZML-UHFFFAOYSA-N 1 0 153.229 1.336 50 30 ADEARO CNC(=[NH2+])NCC1CCCCC1 52019636 166068944 /nfs/dbraw/zinc/06/89/44/166068944.db2.gz SGSURTFKXBJAIF-UHFFFAOYSA-N 1 0 169.272 1.101 50 30 ADEARO CNC(NCCC1CCCCC1)=[NH+]C 58246692 166069127 /nfs/dbraw/zinc/06/91/27/166069127.db2.gz QTYCESUBCNZLTB-UHFFFAOYSA-N 1 0 197.326 1.752 50 30 ADEARO CN/C(=[NH+]/C)c1ccc([N+](=O)[O-])cc1 4014018 166069225 /nfs/dbraw/zinc/06/92/25/166069225.db2.gz PMTHDJIMSQLFBM-UHFFFAOYSA-N 1 0 193.206 1.191 50 30 ADEARO CNC(N[C@H](C)c1ccccc1)=[NH+]C 75581903 166069292 /nfs/dbraw/zinc/06/92/92/166069292.db2.gz NBJVAZUWGSVCLO-SECBINFHSA-N 1 0 191.278 1.542 50 30 ADEARO CN/C(=[NH+]/C)c1cccc(Cl)c1 4014047 166069427 /nfs/dbraw/zinc/06/94/27/166069427.db2.gz VINWVQFEQKMIRU-UHFFFAOYSA-N 1 0 182.654 1.936 50 30 ADEARO C/C=[NH+]/C(C)(C)C 95845695 166069630 /nfs/dbraw/zinc/06/96/30/166069630.db2.gz RPVBCVQKDPOMII-FNORWQNLSA-N 1 0 99.177 1.876 50 30 in-vitro ADEARO CNC(NC1CCCCC1)=[NH+]C 78724162 166070003 /nfs/dbraw/zinc/07/00/03/166070003.db2.gz QVPRLRUQNFJCPZ-UHFFFAOYSA-N 1 0 169.272 1.114 50 30 ADEARO CNC(N[C@@H](C)c1ccccc1)=[NH+]C 75581902 166070096 /nfs/dbraw/zinc/07/00/96/166070096.db2.gz NBJVAZUWGSVCLO-VIFPVBQESA-N 1 0 191.278 1.542 50 30 ADEARO CNC(NCc1ccc(C)cc1)=[NH+]C 58171421 166070316 /nfs/dbraw/zinc/07/03/16/166070316.db2.gz JVGYAPCZDZSXTA-UHFFFAOYSA-N 1 0 191.278 1.290 50 30 ADEARO CN/C(=[NH+]/C)c1ccc(Cl)cc1 4014393 166070759 /nfs/dbraw/zinc/07/07/59/166070759.db2.gz NXTHBIFVICPVOU-UHFFFAOYSA-N 1 0 182.654 1.936 50 30 ADEARO C[N+](=O)Cc1ccccc1[N+](=O)[O-] 16051347 166071254 /nfs/dbraw/zinc/07/12/54/166071254.db2.gz OGMOYZKACAZVKU-RMKNXTFCSA-N 1 0 180.163 1.154 50 30 ADEARO C[N+](=O)Cc1ccc(Cl)cc1 2665329 166071413 /nfs/dbraw/zinc/07/14/13/166071413.db2.gz UXCJETAKFJCNJQ-POHAHGRESA-N 1 0 169.611 1.899 50 30 ADEARO C/[NH+]=C/c1ccccc1 18101893 166071807 /nfs/dbraw/zinc/07/18/07/166071807.db2.gz HXTGGPKOEKKUQO-VQHVLOKHSA-N 1 0 119.167 1.735 50 30 ADEARO C/[NH+]=C/c1cccc(OC)c1 100856694 166071892 /nfs/dbraw/zinc/07/18/92/166071892.db2.gz GMYWIOGIHDHYMK-JXMROGBWSA-N 1 0 149.193 1.744 50 30 ADEARO C[N+](=O)Cc1ccccc1 335864 166071924 /nfs/dbraw/zinc/07/19/24/166071924.db2.gz AKVBBQCAQAJLKM-CLFYSBASSA-N 1 0 135.166 1.246 50 30 ADEARO C[N+](=O)Cc1ccccc1 33342873 166072054 /nfs/dbraw/zinc/07/20/54/166072054.db2.gz AKVBBQCAQAJLKM-VQHVLOKHSA-N 1 0 135.166 1.246 50 30 ADEARO C[N+](=O)Cc1ccccc1Cl 12351205 166072131 /nfs/dbraw/zinc/07/21/31/166072131.db2.gz CUOOPIXVMPNVEO-UXBLZVDNSA-N 1 0 169.611 1.899 50 30 ADEARO CNC1=CC(=[NH+]C)CC(C)(C)C1 15771481 166072238 /nfs/dbraw/zinc/07/22/38/166072238.db2.gz OZGLSVGOXBCGCP-FMIVXFBMSA-N 1 0 166.268 1.981 50 30 ADEARO C/[NH+]=C/c1ccc(OC)cc1 18120528 166072261 /nfs/dbraw/zinc/07/22/61/166072261.db2.gz LWWBBDFBZJCKHQ-JXMROGBWSA-N 1 0 149.193 1.744 50 30 ADEARO C[N+](=O)Cc1ccc(F)cc1 31830138 166072593 /nfs/dbraw/zinc/07/25/93/166072593.db2.gz HRHPMQVDRBIGNU-UXBLZVDNSA-N 1 0 153.156 1.385 50 30 ADEARO C[N+](=O)Cc1ccc(C#N)cc1 31830139 166072665 /nfs/dbraw/zinc/07/26/65/166072665.db2.gz FFCBANXLHSMECF-YRNVUSSQSA-N 1 0 160.176 1.117 50 30 ADEARO C1CC[NH+]=C(NC[C@H]2CCCO2)CC1 2638297 166092054 /nfs/dbraw/zinc/09/20/54/166092054.db2.gz BNJMXTJXVPKIRY-SNVBAGLBSA-N 1 0 196.294 1.728 50 30 ADEARO C=C(C)C(=O)OCC[NH+](CC)CC 1653054 166113679 /nfs/dbraw/zinc/11/36/79/166113679.db2.gz SJIXRGNQPBQWMK-UHFFFAOYSA-N 1 0 185.267 1.448 50 30 in-vitro ADEARO C=C(C)C(=O)OCCC[NH+](C)C 5194810 166114499 /nfs/dbraw/zinc/11/44/99/166114499.db2.gz WWJCRUKUIQRCGP-UHFFFAOYSA-N 1 0 171.240 1.057 50 30 ADEARO C=C(C)C(=O)OCC[NH2+]C(C)(C)C 4582333 166115355 /nfs/dbraw/zinc/11/53/55/166115355.db2.gz BEWCNXNIQCLWHP-UHFFFAOYSA-N 1 0 185.267 1.494 50 30 ADEARO C=C(C)CC[C@H](C)[NH3+] 75518590 166116113 /nfs/dbraw/zinc/11/61/13/166116113.db2.gz RGQPKWZHUHUZPW-ZETCQYMHSA-N 1 0 113.204 1.690 50 30 ADEARO C=C(C)CC[C@@H](C)[NH3+] 75518595 166116233 /nfs/dbraw/zinc/11/62/33/166116233.db2.gz RGQPKWZHUHUZPW-SSDOTTSWSA-N 1 0 113.204 1.690 50 30 ADEARO C=C(C)C[N@@H+](C)CC(=O)N1CCCC1 58015366 166116402 /nfs/dbraw/zinc/11/64/02/166116402.db2.gz UFIIATCEXSVGGO-UHFFFAOYSA-N 1 0 196.294 1.117 50 30 ADEARO C=C(C)CC1(O)CC[NH+](C)CC1 4342662 166117832 /nfs/dbraw/zinc/11/78/32/166117832.db2.gz NFQWKGWEOHFCAN-UHFFFAOYSA-N 1 0 169.268 1.409 50 30 ADEARO C=C(C)C[NH+]1CCC(O)CC1 41366894 166119117 /nfs/dbraw/zinc/11/91/17/166119117.db2.gz VBUNSNULDRZBEB-UHFFFAOYSA-N 1 0 155.241 1.019 50 30 ADEARO C=C(C)C[N@H+](CC(N)=O)CC(C)C 69443987 166119325 /nfs/dbraw/zinc/11/93/25/166119325.db2.gz QXODQGIMEIGUEO-UHFFFAOYSA-N 1 0 184.283 1.006 50 30 ADEARO C=C(C)C[N@@H+](CC)C1CCN(C)CC1 279504 166119673 /nfs/dbraw/zinc/11/96/73/166119673.db2.gz INBIKHWZWSXTRI-UHFFFAOYSA-N 1 0 196.338 1.979 50 30 ADEARO C=C(C)C[NH+]1CCC(CC(N)=O)CC1 65575449 166120164 /nfs/dbraw/zinc/12/01/64/166120164.db2.gz ZQXLCKJXVRRXOJ-UHFFFAOYSA-N 1 0 196.294 1.150 50 30 ADEARO C=C(C)C[NH+]1CCC(C(=O)NC)CC1 69443991 166120205 /nfs/dbraw/zinc/12/02/05/166120205.db2.gz BZRLEOCQGAGHAH-UHFFFAOYSA-N 1 0 196.294 1.021 50 30 ADEARO C=C(C)C[N@@H+](CC)CC(=O)N1CCC1 65564800 166120670 /nfs/dbraw/zinc/12/06/70/166120670.db2.gz ZPGMGGHYVHJUFE-UHFFFAOYSA-N 1 0 196.294 1.117 50 30 ADEARO C=C(C)C[NH2+]CC(=C)C 1586340 166122009 /nfs/dbraw/zinc/12/20/09/166122009.db2.gz LDCWGVLBCJEQMT-UHFFFAOYSA-N 1 0 125.215 1.728 50 30 in-vitro ADEARO C=C(C)C[NH2+]CC 2539392 166123397 /nfs/dbraw/zinc/12/33/97/166123397.db2.gz AXTLFVLHXSDZOW-UHFFFAOYSA-N 1 0 99.177 1.172 50 30 ADEARO C=C(C)COCCC1CC[NH2+]CC1 42772046 166123510 /nfs/dbraw/zinc/12/35/10/166123510.db2.gz HVWIZBULOUEWJT-UHFFFAOYSA-N 1 0 183.295 1.969 50 30 ADEARO C=C(C)C[NH2+]Cc1ccc(CO)o1 160313752 166123521 /nfs/dbraw/zinc/12/35/21/166123521.db2.gz SXRNLMWAYQYCNJ-UHFFFAOYSA-N 1 0 181.235 1.438 50 30 in-vitro ADEARO C=C(C)COC1CC[NH2+]CC1 14631894 166123955 /nfs/dbraw/zinc/12/39/55/166123955.db2.gz KTQXQFXHCRNMKT-UHFFFAOYSA-N 1 0 155.241 1.331 50 30 ADEARO C=C(C)COCC1CC[NH2+]CC1 14631405 166123968 /nfs/dbraw/zinc/12/39/68/166123968.db2.gz GFIHMDGMXQXEFT-UHFFFAOYSA-N 1 0 169.268 1.579 50 30 ADEARO C=C(C)COC[C@@H]1CC[NH2+]C1 42772064 166124544 /nfs/dbraw/zinc/12/45/44/166124544.db2.gz PQMHCSZULDXADT-SECBINFHSA-N 1 0 155.241 1.189 50 30 ADEARO C=C(C)COCC[C@@H]1CCC[NH2+]C1 42772050 166124718 /nfs/dbraw/zinc/12/47/18/166124718.db2.gz RYCPTEVALJIOFT-NSHDSACASA-N 1 0 183.295 1.969 50 30 ADEARO C=C(C)COC[C@H]1CC[NH2+]C1 42772068 166126018 /nfs/dbraw/zinc/12/60/18/166126018.db2.gz PQMHCSZULDXADT-VIFPVBQESA-N 1 0 155.241 1.189 50 30 ADEARO C=C(C)COC[C@@H]1CCC[NH2+]C1 14631127 166126142 /nfs/dbraw/zinc/12/61/42/166126142.db2.gz XFZJKRHLUGWLEW-SNVBAGLBSA-N 1 0 169.268 1.579 50 30 in-vitro ADEARO C=C(C)COCC[C@H]1CCC[NH2+]C1 42772053 166126156 /nfs/dbraw/zinc/12/61/56/166126156.db2.gz RYCPTEVALJIOFT-LLVKDONJSA-N 1 0 183.295 1.969 50 30 ADEARO C=C(C)CSC(N)=[NH2+] 19866029 166126176 /nfs/dbraw/zinc/12/61/76/166126176.db2.gz AWYCJOYCSBSGLS-UHFFFAOYSA-N 1 0 130.216 1.189 50 30 ADEARO C=C(C)COC[C@H]1CCC[NH2+]C1 14631129 166126260 /nfs/dbraw/zinc/12/62/60/166126260.db2.gz XFZJKRHLUGWLEW-JTQLQIEISA-N 1 0 169.268 1.579 50 30 in-vitro ADEARO C=C(C)[C@@](C)(O)C#CC[NH+]1CCCC1 68198 166128171 /nfs/dbraw/zinc/12/81/71/166128171.db2.gz IPZIBRHUXWCJSF-LBPRGKRZSA-N 1 0 193.290 1.413 50 30 ADEARO C=C(C)[C@](C)(O)C#CC[NH+]1CCCC1 68197 166131944 /nfs/dbraw/zinc/13/19/44/166131944.db2.gz IPZIBRHUXWCJSF-GFCCVEGCSA-N 1 0 193.290 1.413 50 30 ADEARO C=C(Cl)C[NH2+]CCCOC 95917818 166135602 /nfs/dbraw/zinc/13/56/02/166135602.db2.gz XSLCEBRUWNOXLG-UHFFFAOYSA-N 1 0 163.648 1.365 50 30 ADEARO C=C(OCCC)[C@@H]([NH3+])C[C@H]1CCOC1 95080268 166138860 /nfs/dbraw/zinc/13/88/60/166138860.db2.gz YHQSWLUGZGRKOO-MNOVXSKESA-N 1 0 199.294 1.681 50 30 in-vitro ADEARO C=C(OCCC)[C@H]([NH3+])C[C@H]1CCOC1 95080267 166139961 /nfs/dbraw/zinc/13/99/61/166139961.db2.gz YHQSWLUGZGRKOO-GHMZBOCLSA-N 1 0 199.294 1.681 50 30 in-vitro ADEARO C=C(OCCC)[C@@H]([NH3+])C[C@@H]1CCOC1 95080266 166140575 /nfs/dbraw/zinc/14/05/75/166140575.db2.gz YHQSWLUGZGRKOO-QWRGUYRKSA-N 1 0 199.294 1.681 50 30 in-vitro ADEARO C=C(OCCC)[C@H]([NH3+])C[C@@H]1CCOC1 95080265 166140623 /nfs/dbraw/zinc/14/06/23/166140623.db2.gz YHQSWLUGZGRKOO-WDEREUQCSA-N 1 0 199.294 1.681 50 30 in-vitro ADEARO C=C1CCC(C[NH3+])CC1 52537256 166144093 /nfs/dbraw/zinc/14/40/93/166144093.db2.gz LDXOZYCFUXFGAG-UHFFFAOYSA-N 1 0 125.215 1.692 50 30 ADEARO C=C1CCC([NH3+])CC1 45817122 166144549 /nfs/dbraw/zinc/14/45/49/166144549.db2.gz BOPBTKZUXMFDBK-UHFFFAOYSA-N 1 0 111.188 1.444 50 30 ADEARO C=C1CC[NH+](C)CC1 5966226 166146167 /nfs/dbraw/zinc/14/61/67/166146167.db2.gz XOLRMKKIFJFIOV-UHFFFAOYSA-N 1 0 111.188 1.268 50 30 in-vitro ADEARO C=C1C[NH2+]C2(CCC2)C1 261508064 166147063 /nfs/dbraw/zinc/14/70/63/166147063.db2.gz PJLBAZQFHAEUMU-UHFFFAOYSA-N 1 0 123.199 1.459 50 30 ADEARO C=C1[C@H]([NH3+])C[C@H]2C[C@@H]1C2(C)C 3978573 166151648 /nfs/dbraw/zinc/15/16/48/166151648.db2.gz ZEKALTOSWFXTCN-HRDYMLBCSA-N 1 0 151.253 1.936 50 30 in-vitro ADEARO C=CC1CC[NH2+]CC1 5852172 166161367 /nfs/dbraw/zinc/16/13/67/166161367.db2.gz IDPBFZZIXIICIH-UHFFFAOYSA-N 1 0 111.188 1.172 50 30 in-vitro ADEARO C=CC1([NH3+])CCC1 95932429 166161830 /nfs/dbraw/zinc/16/18/30/166161830.db2.gz KYKUXZTYORVSCR-UHFFFAOYSA-N 1 0 97.161 1.054 50 30 ADEARO C=CCC1(O)C[C@@H]2CC[C@H](C1)[N@@H+]2C 1422773 166163225 /nfs/dbraw/zinc/16/32/25/166163225.db2.gz GGFSOCCIXCDGTH-ZACCUICWSA-N 1 0 181.279 1.550 50 30 ADEARO C=CCC1(C(=O)OCC)CC[NH2+]CC1 42684240 166163236 /nfs/dbraw/zinc/16/32/36/166163236.db2.gz ROYXOEDYIVTQDH-UHFFFAOYSA-N 1 0 197.278 1.495 50 30 ADEARO C=CCC1(CC=C)C[NH2+]CCN1 22574371 166163354 /nfs/dbraw/zinc/16/33/54/166163354.db2.gz VGEUNRYGNOQLDN-UHFFFAOYSA-N 1 0 166.268 1.070 50 30 ADEARO C=CCC(O)(CC=C)[C@@H](C)[NH3+] 286806 166163468 /nfs/dbraw/zinc/16/34/68/166163468.db2.gz JDCZKKQVTDSZTM-MRVPVSSYSA-N 1 0 155.241 1.217 50 30 in-vitro ADEARO C=CCC1(CC=C)CC[NH2+]1 13566896 166163482 /nfs/dbraw/zinc/16/34/82/166163482.db2.gz KOZNKNLZYURHEC-UHFFFAOYSA-N 1 0 137.226 1.871 50 30 ADEARO C=CCC(O)(CC=C)[C@H]1CCC[NH2+]1 286753 166163516 /nfs/dbraw/zinc/16/35/16/166163516.db2.gz GVRIOVVQHOPRJB-SNVBAGLBSA-N 1 0 181.279 1.622 50 30 ADEARO C=CCC([NH3+])(CF)CC=C 63772462 166163572 /nfs/dbraw/zinc/16/35/72/166163572.db2.gz NHZMTHJZWMZUTO-UHFFFAOYSA-N 1 0 143.205 1.806 50 30 ADEARO C=CCC(C)([NH3+])CC=C 1467879 166163785 /nfs/dbraw/zinc/16/37/85/166163785.db2.gz LISDOJRNQJDFDI-UHFFFAOYSA-N 1 0 125.215 1.856 50 30 in-vitro ADEARO C=CCC(O)(CC=C)[C@H](C)[NH3+] 286805 166164054 /nfs/dbraw/zinc/16/40/54/166164054.db2.gz JDCZKKQVTDSZTM-QMMMGPOBSA-N 1 0 155.241 1.217 50 30 in-vitro ADEARO C=CCC(O)(CC=C)[C@@H]1CCC[NH2+]1 286756 166164095 /nfs/dbraw/zinc/16/40/95/166164095.db2.gz GVRIOVVQHOPRJB-JTQLQIEISA-N 1 0 181.279 1.622 50 30 ADEARO C=CCC1([NH2+]CCO)CCCCC1 3100070 166164127 /nfs/dbraw/zinc/16/41/27/166164127.db2.gz SPCCGWDRQFNGAA-UHFFFAOYSA-N 1 0 183.295 1.847 50 30 ADEARO C=CCC1([NH3+])CC1 141780492 166164388 /nfs/dbraw/zinc/16/43/88/166164388.db2.gz NQOWTWQEWYVXFY-UHFFFAOYSA-N 1 0 97.161 1.054 50 30 ADEARO C=CCC(C)(C)CC[NH3+] 44397473 166164447 /nfs/dbraw/zinc/16/44/47/166164447.db2.gz SOMWBVUTEYDMDH-UHFFFAOYSA-N 1 0 127.231 1.938 50 30 ADEARO C=CCC([NH3+])(CC=C)CCOC 2390244 166164641 /nfs/dbraw/zinc/16/46/41/166164641.db2.gz WWXDWBZONUMYOE-UHFFFAOYSA-N 1 0 169.268 1.873 50 30 ADEARO C=CCC1(O)CC[NH+](C)CC1 4343212 166164915 /nfs/dbraw/zinc/16/49/15/166164915.db2.gz WDDSVBJDUGHBMW-UHFFFAOYSA-N 1 0 155.241 1.019 50 30 ADEARO C=CCC(O)(CC=C)[C@H]([NH3+])C(C)C 173958 166165060 /nfs/dbraw/zinc/16/50/60/166165060.db2.gz GFFSZZBAUXRZQZ-SNVBAGLBSA-N 1 0 183.295 1.853 50 30 in-vitro ADEARO C=CCC(C)(C)C[NH3+] 32302256 166165191 /nfs/dbraw/zinc/16/51/91/166165191.db2.gz BTTIKHRJTKRJFR-UHFFFAOYSA-N 1 0 113.204 1.547 50 30 in-vitro ADEARO C=CCC1(O)CC[NH+](C(C)C)CC1 4343502 166165525 /nfs/dbraw/zinc/16/55/25/166165525.db2.gz VPVFGAXXDWSHEG-UHFFFAOYSA-N 1 0 183.295 1.798 50 30 ADEARO C=CCC(O)(CC=C)[C@@H]([NH3+])C(C)C 173957 166165540 /nfs/dbraw/zinc/16/55/40/166165540.db2.gz GFFSZZBAUXRZQZ-JTQLQIEISA-N 1 0 183.295 1.853 50 30 in-vitro ADEARO C=CCCC[C@@H](C)[NH3+] 44461844 166166517 /nfs/dbraw/zinc/16/65/17/166166517.db2.gz AGBVYRPRJCPFPY-SSDOTTSWSA-N 1 0 113.204 1.690 50 30 in-vitro ADEARO C=CCCCO[C@@H]1CC[NH2+]C1 42775946 166166539 /nfs/dbraw/zinc/16/65/39/166166539.db2.gz LKWLEVNBJKQVAC-SECBINFHSA-N 1 0 155.241 1.331 50 30 ADEARO C=CCC[NH+]1CCCC1 1696265 166166603 /nfs/dbraw/zinc/16/66/03/166166603.db2.gz FOUQITQNYKZCHC-UHFFFAOYSA-N 1 0 125.215 1.658 50 30 in-vitro ADEARO C=CCCC[C@H](C)[NH3+] 44461843 166167057 /nfs/dbraw/zinc/16/70/57/166167057.db2.gz AGBVYRPRJCPFPY-ZETCQYMHSA-N 1 0 113.204 1.690 50 30 in-vitro ADEARO C=CCCCOCC1CC[NH2+]CC1 42775942 166167247 /nfs/dbraw/zinc/16/72/47/166167247.db2.gz HNTLXJGFJZUCKJ-UHFFFAOYSA-N 1 0 183.295 1.969 50 30 ADEARO C=CCCCO[C@@H]1CCC[NH2+]C1 42775922 166167346 /nfs/dbraw/zinc/16/73/46/166167346.db2.gz QAKWIZZGGHEVOC-SNVBAGLBSA-N 1 0 169.268 1.721 50 30 ADEARO C=CCCCOC[C@H]1CC[NH2+]C1 42771745 166167384 /nfs/dbraw/zinc/16/73/84/166167384.db2.gz UUNYAKMMMLJIRF-JTQLQIEISA-N 1 0 169.268 1.579 50 30 ADEARO C=CCCCO[C@H]1CCC[NH2+]C1 42775926 166167453 /nfs/dbraw/zinc/16/74/53/166167453.db2.gz QAKWIZZGGHEVOC-JTQLQIEISA-N 1 0 169.268 1.721 50 30 ADEARO C=CCCCOC[C@@H]1CC[NH2+]C1 42771741 166167683 /nfs/dbraw/zinc/16/76/83/166167683.db2.gz UUNYAKMMMLJIRF-SNVBAGLBSA-N 1 0 169.268 1.579 50 30 ADEARO C=CCCCOC[C@H]1CCC[NH2+]C1 42775938 166167751 /nfs/dbraw/zinc/16/77/51/166167751.db2.gz RJIPPTSAVOVFLE-NSHDSACASA-N 1 0 183.295 1.969 50 30 ADEARO C=CCCC[NH2+]C 60714824 166167822 /nfs/dbraw/zinc/16/78/22/166167822.db2.gz SQULHOYRZBAPJF-UHFFFAOYSA-N 1 0 99.177 1.172 50 30 ADEARO C=CCCCO[C@H]1CC[NH2+]C1 42775949 166167933 /nfs/dbraw/zinc/16/79/33/166167933.db2.gz LKWLEVNBJKQVAC-VIFPVBQESA-N 1 0 155.241 1.331 50 30 ADEARO C=CCCCOC1CC[NH2+]CC1 42775930 166168482 /nfs/dbraw/zinc/16/84/82/166168482.db2.gz YDJMXVWIDXZGMG-UHFFFAOYSA-N 1 0 169.268 1.721 50 30 in-vitro ADEARO C=CCCCOC[C@@H]1CCC[NH2+]C1 42775934 166168523 /nfs/dbraw/zinc/16/85/23/166168523.db2.gz RJIPPTSAVOVFLE-LLVKDONJSA-N 1 0 183.295 1.969 50 30 ADEARO C=CCC[C@@H]1CCC[NH2+]1 70559755 166169101 /nfs/dbraw/zinc/16/91/01/166169101.db2.gz QQRYNYNYNMYJOU-MRVPVSSYSA-N 1 0 125.215 1.705 50 30 in-vitro ADEARO C=CCC[C@H](C)[NH3+] 3636411 166169234 /nfs/dbraw/zinc/16/92/34/166169234.db2.gz PBEJOEYAKXHDJT-LURJTMIESA-N 1 0 99.177 1.300 50 30 ADEARO C=CCCSCC[NH3+] 70592710 166169566 /nfs/dbraw/zinc/16/95/66/166169566.db2.gz DDMUPBBTUMFVJA-UHFFFAOYSA-N 1 0 131.244 1.254 50 30 ADEARO C=CCC[C@@H](C)[NH3+] 3636413 166169748 /nfs/dbraw/zinc/16/97/48/166169748.db2.gz PBEJOEYAKXHDJT-ZCFIWIBFSA-N 1 0 99.177 1.300 50 30 ADEARO C=CCC[C@H]1CCC[NH2+]1 70559756 166170210 /nfs/dbraw/zinc/17/02/10/166170210.db2.gz QQRYNYNYNMYJOU-QMMMGPOBSA-N 1 0 125.215 1.705 50 30 in-vitro ADEARO C=CC[NH+](CC)CC 2563416 166172010 /nfs/dbraw/zinc/17/20/10/166172010.db2.gz JWAJUTZQGZBKFS-UHFFFAOYSA-N 1 0 113.204 1.514 50 30 ADEARO C=CCN(CC=C)C(=O)[C@H]([NH3+])C(C)C 19484106 166172429 /nfs/dbraw/zinc/17/24/29/166172429.db2.gz FSHNYEFUSFUQPW-SNVBAGLBSA-N 1 0 196.294 1.170 50 30 ADEARO C=CC[NH+](CC=C)CCS 5193470 166172682 /nfs/dbraw/zinc/17/26/82/166172682.db2.gz MUNCUGLIPQTLKH-UHFFFAOYSA-N 1 0 157.282 1.590 50 30 ADEARO C=CC[NH+](CC=C)CC=C 1665016 166173240 /nfs/dbraw/zinc/17/32/40/166173240.db2.gz VPYJNCGUESNPMV-UHFFFAOYSA-N 1 0 137.226 1.846 50 30 in-vitro ADEARO C=CCN(CC=C)C1CC[NH2+]CC1 42783290 166174057 /nfs/dbraw/zinc/17/40/57/166174057.db2.gz HFYMOKHSZMXZCU-UHFFFAOYSA-N 1 0 180.295 1.412 50 30 ADEARO C=CC[NH+](C)CC=C 1841242 166174394 /nfs/dbraw/zinc/17/43/94/166174394.db2.gz WGESLFUSXZBFQF-UHFFFAOYSA-N 1 0 111.188 1.290 50 30 ADEARO C=CCN(CC=C)C(=O)[C@@H]([NH3+])C(C)C 19484108 166174497 /nfs/dbraw/zinc/17/44/97/166174497.db2.gz FSHNYEFUSFUQPW-JTQLQIEISA-N 1 0 196.294 1.170 50 30 ADEARO C=CCN(CC=C)[C@H](C[NH3+])C(C)C 20281223 166174772 /nfs/dbraw/zinc/17/47/72/166174772.db2.gz JIJJWYKEHYXNIF-LLVKDONJSA-N 1 0 182.311 1.644 50 30 ADEARO C=CCN(CC=C)C[C@H]1CCC[NH2+]1 20071208 166175122 /nfs/dbraw/zinc/17/51/22/166175122.db2.gz DRPSEDGRSOVJOP-LLVKDONJSA-N 1 0 180.295 1.412 50 30 ADEARO C=CCN1C2=[NH+]CCN2c2ccccc21 2472486 166175341 /nfs/dbraw/zinc/17/53/41/166175341.db2.gz QBCIIHICGSPJPZ-UHFFFAOYSA-N 1 0 199.257 1.869 50 30 ADEARO C=CC[NH+]1CCCCC1 2555324 166175408 /nfs/dbraw/zinc/17/54/08/166175408.db2.gz KYGMSGYKSGNPHM-UHFFFAOYSA-N 1 0 125.215 1.658 50 30 in-vitro ADEARO C=CCN1C(C)(C)NC(=S)C1(C)C 25625468 166175508 /nfs/dbraw/zinc/17/55/08/166175508.db2.gz BFRLVCGCCZSNLZ-UHFFFAOYSA-N 1 0 198.335 1.920 50 30 ADEARO C=CCN(CC=C)[C@@H]1CC[NH2+]C1 42783297 166175637 /nfs/dbraw/zinc/17/56/37/166175637.db2.gz MRNFSYQSQTWRLS-SNVBAGLBSA-N 1 0 166.268 1.022 50 30 ADEARO C=CCN(CC=C)C[C@@H]1CCC[NH2+]1 20071206 166175696 /nfs/dbraw/zinc/17/56/96/166175696.db2.gz DRPSEDGRSOVJOP-NSHDSACASA-N 1 0 180.295 1.412 50 30 ADEARO C=CCN(CC=C)[C@H]1CC[NH2+]C1 42783298 166175801 /nfs/dbraw/zinc/17/58/01/166175801.db2.gz MRNFSYQSQTWRLS-JTQLQIEISA-N 1 0 166.268 1.022 50 30 ADEARO C=CCN(CC=C)C[C@H]1CCC[NH2+]C1 21950453 166176058 /nfs/dbraw/zinc/17/60/58/166176058.db2.gz PAPMCRXMURFCGV-LBPRGKRZSA-N 1 0 194.322 1.660 50 30 ADEARO C=CC[NH+]1CCC(C(=O)OCC)CC1 48343974 166176644 /nfs/dbraw/zinc/17/66/44/166176644.db2.gz IMJPDGQCNWCLTA-UHFFFAOYSA-N 1 0 197.278 1.448 50 30 ADEARO C=CCN(CC=C)[C@H]1CCC[NH2+]C1 42783275 166176976 /nfs/dbraw/zinc/17/69/76/166176976.db2.gz XIKWNSBQPNZOKW-NSHDSACASA-N 1 0 180.295 1.412 50 30 ADEARO C=CCN(CC=C)C[C@@H]1CCC[NH2+]C1 21950451 166177178 /nfs/dbraw/zinc/17/71/78/166177178.db2.gz PAPMCRXMURFCGV-GFCCVEGCSA-N 1 0 194.322 1.660 50 30 ADEARO C=CCN(CC=C)C[C@H]1CC[NH2+]C1 42783406 166177267 /nfs/dbraw/zinc/17/72/67/166177267.db2.gz VKIYPCUQQASGJO-NSHDSACASA-N 1 0 180.295 1.270 50 30 ADEARO C=CCN(CC=C)C[C@@H]1CCCC[NH2+]1 20071211 166177436 /nfs/dbraw/zinc/17/74/36/166177436.db2.gz QIXCOEQXDGYSLW-LBPRGKRZSA-N 1 0 194.322 1.803 50 30 ADEARO C=CCN(CC=C)C[C@H]1CCCC[NH2+]1 20071214 166177588 /nfs/dbraw/zinc/17/75/88/166177588.db2.gz QIXCOEQXDGYSLW-GFCCVEGCSA-N 1 0 194.322 1.803 50 30 ADEARO C=CCN(CC=C)[C@@H]1CCC[NH2+]C1 42783274 166177610 /nfs/dbraw/zinc/17/76/10/166177610.db2.gz XIKWNSBQPNZOKW-LLVKDONJSA-N 1 0 180.295 1.412 50 30 ADEARO C=CCN(CC=C)C[C@@H]1CC[NH2+]C1 42783405 166177700 /nfs/dbraw/zinc/17/77/00/166177700.db2.gz VKIYPCUQQASGJO-LLVKDONJSA-N 1 0 180.295 1.270 50 30 ADEARO C=CCN(CC=C)[C@@H](C[NH3+])C(C)C 20281227 166177981 /nfs/dbraw/zinc/17/79/81/166177981.db2.gz JIJJWYKEHYXNIF-NSHDSACASA-N 1 0 182.311 1.644 50 30 ADEARO C=CC[N@H+]1C[C@@H](C)/C(=N\O)C[C@H]1C 4765247 166179386 /nfs/dbraw/zinc/17/93/86/166179386.db2.gz VTPHNNZBUNFVAD-YLARODJSSA-N 1 0 182.267 1.733 50 30 ADEARO C=CC[N@H+]1C[C@@H](C)/C(=N/O)C[C@@H]1C 13688003 166179451 /nfs/dbraw/zinc/17/94/51/166179451.db2.gz VTPHNNZBUNFVAD-KKKOKTMOSA-N 1 0 182.267 1.733 50 30 ADEARO C=CC[N@H+]1C[C@H](C)/C(=N\O)C[C@H]1C 4765251 166179561 /nfs/dbraw/zinc/17/95/61/166179561.db2.gz VTPHNNZBUNFVAD-KECLLJLKSA-N 1 0 182.267 1.733 50 30 ADEARO C=CC[N@H+]1C[C@@H](C)/C(=N/O)C[C@H]1C 13687999 166180252 /nfs/dbraw/zinc/18/02/52/166180252.db2.gz VTPHNNZBUNFVAD-CMDNNSEDSA-N 1 0 182.267 1.733 50 30 ADEARO C=CCN1CCSC1=[NH2+] 3865387 166180433 /nfs/dbraw/zinc/18/04/33/166180433.db2.gz FJMQGFUYSRWBAY-UHFFFAOYSA-N 1 0 142.227 1.156 50 30 ADEARO C=CC[N@H+]1C[C@H](C)/C(=N\O)C[C@@H]1C 4765253 166180557 /nfs/dbraw/zinc/18/05/57/166180557.db2.gz VTPHNNZBUNFVAD-UXOBFIJVSA-N 1 0 182.267 1.733 50 30 ADEARO C=CC[N@H+]1C[C@@H](C)/C(=N\O)C[C@@H]1C 4480447 166181202 /nfs/dbraw/zinc/18/12/02/166181202.db2.gz VTPHNNZBUNFVAD-DUXYUNCLSA-N 1 0 182.267 1.733 50 30 ADEARO C=CCNC(=O)C[N@@H+](C)[C@H](C)C1CC1 65564439 166183159 /nfs/dbraw/zinc/18/31/59/166183159.db2.gz CGAJITLVJNVZAX-SECBINFHSA-N 1 0 196.294 1.019 50 30 ADEARO C=CCNC(=O)C[N@@H+](C)C1CCCC1 58418048 166183778 /nfs/dbraw/zinc/18/37/78/166183778.db2.gz BYHRQDRBEMZWTO-UHFFFAOYSA-N 1 0 196.294 1.163 50 30 ADEARO C=CC[NH2+]C/C=C(/C)Cl 12955156 166185079 /nfs/dbraw/zinc/18/50/79/166185079.db2.gz IDSFSVHTUSYKTJ-DAXSKMNVSA-N 1 0 145.633 1.905 50 30 ADEARO C=CC[NH2+]C1CCCC1 2545397 166185328 /nfs/dbraw/zinc/18/53/28/166185328.db2.gz CTSIKBGUCQWRIM-UHFFFAOYSA-N 1 0 125.215 1.705 50 30 in-vitro ADEARO C=CC[NH2+]C(C)C 19091962 166185578 /nfs/dbraw/zinc/18/55/78/166185578.db2.gz OWUBKHTYXCOYMM-UHFFFAOYSA-N 1 0 99.177 1.170 50 30 in-vitro ADEARO C=CC[NH2+]C(C)(C)C 52395564 166186473 /nfs/dbraw/zinc/18/64/73/166186473.db2.gz MDFOQCKFSUMLET-UHFFFAOYSA-N 1 0 113.204 1.561 50 30 in-vitro ADEARO C=CC[NH2+]Cc1cccc(OC)c1 8494668 166186737 /nfs/dbraw/zinc/18/67/37/166186737.db2.gz BSQKVHKXGOEWBP-UHFFFAOYSA-N 1 0 177.247 1.971 50 30 in-vitro ADEARO C=CC[NH2+]CCc1ccco1 49857931 166187188 /nfs/dbraw/zinc/18/71/88/166187188.db2.gz JXHBTXFCUCDFOE-UHFFFAOYSA-N 1 0 151.209 1.598 50 30 in-vitro ADEARO C=CC[NH2+]Cc1ccccc1 16138399 166187245 /nfs/dbraw/zinc/18/72/45/166187245.db2.gz RHUCQDQRNUUMKY-UHFFFAOYSA-N 1 0 147.221 1.962 50 30 in-vitro ADEARO C=CC[NH2+]Cc1ccc(OC)cc1 6603006 166187265 /nfs/dbraw/zinc/18/72/65/166187265.db2.gz RWUUVIFIVMIGJA-UHFFFAOYSA-N 1 0 177.247 1.971 50 30 in-vitro ADEARO C=CC[NH2+]CCC 19875991 166187548 /nfs/dbraw/zinc/18/75/48/166187548.db2.gz HUEPADWXXGLLSW-UHFFFAOYSA-N 1 0 99.177 1.172 50 30 ADEARO C=CC[NH2+]CCC(F)(F)F 59016030 166187763 /nfs/dbraw/zinc/18/77/63/166187763.db2.gz CFIAPUWIUVKHND-UHFFFAOYSA-N 1 0 153.147 1.714 50 30 in-vitro ADEARO C=CC[NH2+]Cc1cccc(C#N)c1 19875776 166188088 /nfs/dbraw/zinc/18/80/88/166188088.db2.gz APXXCLRLVMXMRK-UHFFFAOYSA-N 1 0 172.231 1.834 50 30 in-vitro ADEARO C=CC[NH2+]CC(C)C 15414085 166188167 /nfs/dbraw/zinc/18/81/67/166188167.db2.gz DNUGOKVTBKQMNS-UHFFFAOYSA-N 1 0 113.204 1.418 50 30 ADEARO C=CC[NH2+]Cc1cccc([N+](=O)[O-])c1 6855929 166188556 /nfs/dbraw/zinc/18/85/56/166188556.db2.gz SRSCWMYGQQRHPY-UHFFFAOYSA-N 1 0 192.218 1.870 50 30 in-vitro ADEARO C=CC[NH2+]CC1CC1 37118232 166188588 /nfs/dbraw/zinc/18/85/88/166188588.db2.gz HCKGOMVEFZLDBU-UHFFFAOYSA-N 1 0 111.188 1.172 50 30 in-vitro ADEARO C=CC[NH2+]CC(=C)Br 21953591 166188726 /nfs/dbraw/zinc/18/87/26/166188726.db2.gz KJFUXLJZGWITEH-UHFFFAOYSA-N 1 0 176.057 1.671 50 30 ADEARO C=CC[NH2+]Cc1ccc(C#N)cc1 19875857 166188771 /nfs/dbraw/zinc/18/87/71/166188771.db2.gz KGQGLITWGHURCA-UHFFFAOYSA-N 1 0 172.231 1.834 50 30 ADEARO C=CC[NH2+]CC#Cc1ccccc1 6855825 166188794 /nfs/dbraw/zinc/18/87/94/166188794.db2.gz KPEAJUQUCTYDHB-UHFFFAOYSA-N 1 0 171.243 1.814 50 30 in-vitro ADEARO C=CC[NH2+]Cc1ccccn1 6855945 166189284 /nfs/dbraw/zinc/18/92/84/166189284.db2.gz QWYUXVMDZOWGNV-UHFFFAOYSA-N 1 0 148.209 1.357 50 30 in-vitro ADEARO C=CC[NH2+]Cc1cccn1C 16382552 166189811 /nfs/dbraw/zinc/18/98/11/166189811.db2.gz LSMCTSVJGVEFDC-UHFFFAOYSA-N 1 0 150.225 1.301 50 30 ADEARO C=CC[NH2+][C@@H](C)C(C)C 19875867 166189827 /nfs/dbraw/zinc/18/98/27/166189827.db2.gz INTSRAIZKCVXDU-QMMMGPOBSA-N 1 0 127.231 1.807 50 30 ADEARO C=CC[NH2+]Cc1ccccc1OC 8496013 166190093 /nfs/dbraw/zinc/19/00/93/166190093.db2.gz WKCUGNKUUPQOID-UHFFFAOYSA-N 1 0 177.247 1.971 50 30 ADEARO C=CC[NH2+][C@@H]1CCCC[C@H]1O 19737425 166190102 /nfs/dbraw/zinc/19/01/02/166190102.db2.gz OTIPKNWIQIQHLA-RKDXNWHRSA-N 1 0 155.241 1.066 50 30 ADEARO C=CC[NH2+]Cc1cccnc1 6855946 166190123 /nfs/dbraw/zinc/19/01/23/166190123.db2.gz XDFBNOXCMYOAPC-UHFFFAOYSA-N 1 0 148.209 1.357 50 30 in-vitro ADEARO C=CC[NH2+]Cc1ccncc1 6855950 166190608 /nfs/dbraw/zinc/19/06/08/166190608.db2.gz GGOUTYNXVCBZGL-UHFFFAOYSA-N 1 0 148.209 1.357 50 30 in-vitro ADEARO C=CC[NH2+]Cc1ccco1 6855948 166190705 /nfs/dbraw/zinc/19/07/05/166190705.db2.gz MTYBVTYEWJBZQI-UHFFFAOYSA-N 1 0 137.182 1.555 50 30 in-vitro ADEARO C=CC[NH2+][C@H](CN1CCCC1)C(C)C 38536709 166192344 /nfs/dbraw/zinc/19/23/44/166192344.db2.gz VIAFJVURSLZBJK-GFCCVEGCSA-N 1 0 196.338 1.882 50 30 in-vitro ADEARO C=CC[NH2+][C@H](C)C(C)C 19875866 166193257 /nfs/dbraw/zinc/19/32/57/166193257.db2.gz INTSRAIZKCVXDU-MRVPVSSYSA-N 1 0 127.231 1.807 50 30 ADEARO C=CC[NH2+][C@H]1CCCC[C@@H]1O 20130615 166193434 /nfs/dbraw/zinc/19/34/34/166193434.db2.gz OTIPKNWIQIQHLA-IUCAKERBSA-N 1 0 155.241 1.066 50 30 ADEARO C=CCNc1cc[nH+]cc1 19737070 166194282 /nfs/dbraw/zinc/19/42/82/166194282.db2.gz CCLRSSSZOXOMEF-UHFFFAOYSA-N 1 0 134.182 1.680 50 30 ADEARO C=CCOCCOC[C@@H]1CCC[NH2+]C1 42776044 166195479 /nfs/dbraw/zinc/19/54/79/166195479.db2.gz MPLYRBFIJWNOMJ-LLVKDONJSA-N 1 0 199.294 1.205 50 30 ADEARO C=CCOC[C@@H]1CCC[NH2+]C1 14631081 166195882 /nfs/dbraw/zinc/19/58/82/166195882.db2.gz KZEIVYJKLWDSDP-SECBINFHSA-N 1 0 155.241 1.189 50 30 ADEARO C=CCOCC[C@@H]1CCC[NH2+]C1 42771685 166195914 /nfs/dbraw/zinc/19/59/14/166195914.db2.gz UVOZGHYTIOYLCS-JTQLQIEISA-N 1 0 169.268 1.579 50 30 ADEARO C=CCOCC[C@H]1CCC[NH2+]C1 42771688 166195959 /nfs/dbraw/zinc/19/59/59/166195959.db2.gz UVOZGHYTIOYLCS-SNVBAGLBSA-N 1 0 169.268 1.579 50 30 ADEARO C=CCOCCC1CC[NH2+]CC1 42771681 166195976 /nfs/dbraw/zinc/19/59/76/166195976.db2.gz RWFXKTISJHMKBT-UHFFFAOYSA-N 1 0 169.268 1.579 50 30 ADEARO C=CCOC[C@H]1CCC[NH2+]C1 14631083 166196070 /nfs/dbraw/zinc/19/60/70/166196070.db2.gz KZEIVYJKLWDSDP-VIFPVBQESA-N 1 0 155.241 1.189 50 30 ADEARO C=CCOCC[C@H]1CCCC[NH2+]1 42771696 166196082 /nfs/dbraw/zinc/19/60/82/166196082.db2.gz PJHISUIMKMKNJA-SNVBAGLBSA-N 1 0 169.268 1.721 50 30 ADEARO C=CCOCC[C@@H]1CCCC[NH2+]1 42771692 166196112 /nfs/dbraw/zinc/19/61/12/166196112.db2.gz PJHISUIMKMKNJA-JTQLQIEISA-N 1 0 169.268 1.721 50 30 ADEARO C=CCOCCOCC1CC[NH2+]CC1 42776052 166196200 /nfs/dbraw/zinc/19/62/00/166196200.db2.gz BDXKSCMFFBMTJM-UHFFFAOYSA-N 1 0 199.294 1.205 50 30 in-vitro ADEARO C=CCOCC1CC[NH2+]CC1 14631386 166196275 /nfs/dbraw/zinc/19/62/75/166196275.db2.gz JWJYUFXQGCFSJG-UHFFFAOYSA-N 1 0 155.241 1.189 50 30 ADEARO C=CCOCCOC[C@H]1CCC[NH2+]C1 42776048 166196281 /nfs/dbraw/zinc/19/62/81/166196281.db2.gz MPLYRBFIJWNOMJ-NSHDSACASA-N 1 0 199.294 1.205 50 30 ADEARO C=CCOc1ccc(C[NH3+])c(F)c1 45328591 166197064 /nfs/dbraw/zinc/19/70/64/166197064.db2.gz LHHXOTXAHZIVLW-UHFFFAOYSA-N 1 0 181.210 1.849 50 30 ADEARO C=CCOc1cccc(C[NH2+]C)c1 8728030 166197108 /nfs/dbraw/zinc/19/71/08/166197108.db2.gz WJUMHDULZXVUPI-UHFFFAOYSA-N 1 0 177.247 1.971 50 30 ADEARO C=CCOc1ccc(C[N+](C)=O)cc1 16051350 166197313 /nfs/dbraw/zinc/19/73/13/166197313.db2.gz KYTLKZGIKJRJRL-FMIVXFBMSA-N 1 0 191.230 1.810 50 30 ADEARO C=CCOc1ccccc1C[NH3+] 34411254 166197372 /nfs/dbraw/zinc/19/73/72/166197372.db2.gz UUXQXOZZWXRSTG-UHFFFAOYSA-N 1 0 163.220 1.710 50 30 in-vitro ADEARO C=CCOc1ccc(C[NH2+]C)cc1 3324972 166197464 /nfs/dbraw/zinc/19/74/64/166197464.db2.gz PSJUMJLTCQABFX-UHFFFAOYSA-N 1 0 177.247 1.971 50 30 in-vitro ADEARO C=CCSc1n(C)cc[n+]1C 39082664 166198452 /nfs/dbraw/zinc/19/84/52/166198452.db2.gz BVYCEYUTFZTTHB-UHFFFAOYSA-N 1 0 169.273 1.128 50 30 ADEARO C=CC[C@@H]1CC=C[C@H](C)[NH2+]1 5723285 166199193 /nfs/dbraw/zinc/19/91/93/166199193.db2.gz PSNCFOFVFFJWLI-DTWKUNHWSA-N 1 0 137.226 1.869 50 30 ADEARO C=CC[C@@H]([NH2+]C[C@H](C)O)C(C)C 3882398 166199301 /nfs/dbraw/zinc/19/93/01/166199301.db2.gz AMIFYBJJDWGDDG-VHSXEESVSA-N 1 0 171.284 1.558 50 30 ADEARO C=CC[C@@H]1CCCC[NH2+]1 34596177 166199309 /nfs/dbraw/zinc/19/93/09/166199309.db2.gz ILOLJAYGPOJDHT-MRVPVSSYSA-N 1 0 125.215 1.705 50 30 ADEARO C=CC[C@@H]([NH3+])CC(F)(F)F 42413223 166199312 /nfs/dbraw/zinc/19/93/12/166199312.db2.gz QNIIKOSUBBANRS-RXMQYKEDSA-N 1 0 153.147 1.842 50 30 ADEARO C=CC[C@@H]([NH3+])c1ccncc1 42395147 166199547 /nfs/dbraw/zinc/19/95/47/166199547.db2.gz OHUCTOFHNCFEPP-SECBINFHSA-N 1 0 148.209 1.658 50 30 in-vitro ADEARO C=CC[C@@H]([NH3+])CC 42395262 166199789 /nfs/dbraw/zinc/19/97/89/166199789.db2.gz NENBPVJEHWLNLP-LURJTMIESA-N 1 0 99.177 1.300 50 30 in-vitro ADEARO C=CC[C@@H]1CC=C[C@@H](C)[NH2+]1 3163085 166199879 /nfs/dbraw/zinc/19/98/79/166199879.db2.gz PSNCFOFVFFJWLI-RKDXNWHRSA-N 1 0 137.226 1.869 50 30 in-vitro ADEARO C=CC[C@@H]([NH2+]C[C@@H](C)O)C(C)C 3882396 166199982 /nfs/dbraw/zinc/19/99/82/166199982.db2.gz AMIFYBJJDWGDDG-NXEZZACHSA-N 1 0 171.284 1.558 50 30 ADEARO C=CC[C@@H]([NH2+]CCCO)C(C)C 3882419 166200662 /nfs/dbraw/zinc/20/06/62/166200662.db2.gz LIYVIZSRTSCAJW-SNVBAGLBSA-N 1 0 171.284 1.559 50 30 ADEARO C=CC[C@@]1(O)CC[N@@H+](C)C[C@H]1C 4689821 166202234 /nfs/dbraw/zinc/20/22/34/166202234.db2.gz MPESFAHJDPBCSL-NXEZZACHSA-N 1 0 169.268 1.265 50 30 ADEARO C=CC[C@@]1(C(=O)OCC)CCC[NH2+]C1 222903947 166202306 /nfs/dbraw/zinc/20/23/06/166202306.db2.gz ACRAKZKJOKCEEE-LLVKDONJSA-N 1 0 197.278 1.495 50 30 ADEARO C=CC[C@@H]1CCC[NH2+]1 38292444 166202334 /nfs/dbraw/zinc/20/23/34/166202334.db2.gz NVQFTQHETVOVON-SSDOTTSWSA-N 1 0 111.188 1.315 50 30 ADEARO C=CC[C@@H]1CCC[C@H]1[NH3+] 60714364 166202369 /nfs/dbraw/zinc/20/23/69/166202369.db2.gz ZYSFCZXVKZBMTC-HTQZYQBOSA-N 1 0 125.215 1.690 50 30 in-vitro ADEARO C=CC[C@@H]1CCC[C@@H]1[NH3+] 60714358 166202415 /nfs/dbraw/zinc/20/24/15/166202415.db2.gz ZYSFCZXVKZBMTC-SFYZADRCSA-N 1 0 125.215 1.690 50 30 in-vitro ADEARO C=CC[C@@H]1CCC[NH2+]C1 104630077 166202478 /nfs/dbraw/zinc/20/24/78/166202478.db2.gz DOVPSHLIYFKBPI-MRVPVSSYSA-N 1 0 125.215 1.562 50 30 in-vitro ADEARO C=CC[C@@]1(O)CC[N@@H+](C)C[C@@H]1C 4689822 166202498 /nfs/dbraw/zinc/20/24/98/166202498.db2.gz MPESFAHJDPBCSL-VHSXEESVSA-N 1 0 169.268 1.265 50 30 ADEARO C=CC[C@H]([NH2+]C[C@@H](C)O)C(C)C 3882397 166203441 /nfs/dbraw/zinc/20/34/41/166203441.db2.gz AMIFYBJJDWGDDG-ZJUUUORDSA-N 1 0 171.284 1.558 50 30 ADEARO C=CC[C@H]([NH2+]C[C@H](C)O)C(C)C 3882399 166203572 /nfs/dbraw/zinc/20/35/72/166203572.db2.gz AMIFYBJJDWGDDG-UWVGGRQHSA-N 1 0 171.284 1.558 50 30 ADEARO C=CC[C@H]([NH3+])CC(F)(F)F 42413222 166203600 /nfs/dbraw/zinc/20/36/00/166203600.db2.gz QNIIKOSUBBANRS-YFKPBYRVSA-N 1 0 153.147 1.842 50 30 ADEARO C=CC[C@H]([NH2+]CCCO)C(C)C 3882420 166203628 /nfs/dbraw/zinc/20/36/28/166203628.db2.gz LIYVIZSRTSCAJW-JTQLQIEISA-N 1 0 171.284 1.559 50 30 ADEARO C=CC[C@H]([NH3+])CC 42395265 166203819 /nfs/dbraw/zinc/20/38/19/166203819.db2.gz NENBPVJEHWLNLP-ZCFIWIBFSA-N 1 0 99.177 1.300 50 30 in-vitro ADEARO C=CC[C@H]([NH3+])c1ccncc1 42395143 166203960 /nfs/dbraw/zinc/20/39/60/166203960.db2.gz OHUCTOFHNCFEPP-VIFPVBQESA-N 1 0 148.209 1.658 50 30 in-vitro ADEARO C=CC[C@H]1CC=C[C@H](C)[NH2+]1 4503278 166204749 /nfs/dbraw/zinc/20/47/49/166204749.db2.gz PSNCFOFVFFJWLI-IUCAKERBSA-N 1 0 137.226 1.869 50 30 ADEARO C=CC[C@]1(O)C[C@@H](C)[N@@H+](C)C[C@@H]1C 14944564 166204752 /nfs/dbraw/zinc/20/47/52/166204752.db2.gz HAYJMKCUHUHZDC-AXFHLTTASA-N 1 0 183.295 1.654 50 30 ADEARO C=CC[C@H]1CC=C[C@@H](C)[NH2+]1 5721888 166204822 /nfs/dbraw/zinc/20/48/22/166204822.db2.gz PSNCFOFVFFJWLI-BDAKNGLRSA-N 1 0 137.226 1.869 50 30 ADEARO C=CC[C@]1(O)CC[N@@H+](C)C[C@H]1C 6007694 166204867 /nfs/dbraw/zinc/20/48/67/166204867.db2.gz MPESFAHJDPBCSL-ZJUUUORDSA-N 1 0 169.268 1.265 50 30 ADEARO C=CC[C@H]1CCC[NH2+]1 38292445 166205021 /nfs/dbraw/zinc/20/50/21/166205021.db2.gz NVQFTQHETVOVON-ZETCQYMHSA-N 1 0 111.188 1.315 50 30 ADEARO C=CC[C@]1(O)CC[N@@H+](C)C[C@@H]1C 15320018 166205802 /nfs/dbraw/zinc/20/58/02/166205802.db2.gz MPESFAHJDPBCSL-UWVGGRQHSA-N 1 0 169.268 1.265 50 30 ADEARO C=CC[C@H]1CCCC[NH2+]1 38313678 166205962 /nfs/dbraw/zinc/20/59/62/166205962.db2.gz ILOLJAYGPOJDHT-QMMMGPOBSA-N 1 0 125.215 1.705 50 30 ADEARO C=CC[C@]1(C(=O)OCC)CCC[NH2+]C1 222904009 166206001 /nfs/dbraw/zinc/20/60/01/166206001.db2.gz ACRAKZKJOKCEEE-NSHDSACASA-N 1 0 197.278 1.495 50 30 ADEARO C=CC[C@H]1CCC[C@H]1[NH3+] 60714367 166206068 /nfs/dbraw/zinc/20/60/68/166206068.db2.gz ZYSFCZXVKZBMTC-JGVFFNPUSA-N 1 0 125.215 1.690 50 30 in-vitro ADEARO C=CC[C@H]1CCC[C@@H]1[NH3+] 60714360 166206074 /nfs/dbraw/zinc/20/60/74/166206074.db2.gz ZYSFCZXVKZBMTC-YUMQZZPRSA-N 1 0 125.215 1.690 50 30 in-vitro ADEARO C=CC[N+](C)(C)CC=C 1689543 166206304 /nfs/dbraw/zinc/20/63/04/166206304.db2.gz YIOJGTBNHQAVBO-UHFFFAOYSA-N 1 0 126.223 1.435 50 30 in-vitro ADEARO C=CC[n+]1ccccc1 1718299 166206417 /nfs/dbraw/zinc/20/64/17/166206417.db2.gz FOMKLSHJVADQBT-UHFFFAOYSA-N 1 0 120.175 1.160 50 30 ADEARO C=CC[C@]1(O)C[C@H](C)[N@@H+](C)C[C@H]1C 4343009 166206917 /nfs/dbraw/zinc/20/69/17/166206917.db2.gz HAYJMKCUHUHZDC-VWYCJHECSA-N 1 0 183.295 1.654 50 30 ADEARO C=CC[C@]1(O)C[C@H](C)[N@@H+](C)C[C@@H]1C 4502109 166206930 /nfs/dbraw/zinc/20/69/30/166206930.db2.gz HAYJMKCUHUHZDC-DCAQKATOSA-N 1 0 183.295 1.654 50 30 ADEARO C=CC[n+]1cn(C)c2ccccc21 4062843 166206977 /nfs/dbraw/zinc/20/69/77/166206977.db2.gz ISHJUNDLXVFKCF-UHFFFAOYSA-N 1 0 173.239 1.652 50 30 ADEARO C=CC[N+](CC)(CC)CC#CCO 1819957 166207223 /nfs/dbraw/zinc/20/72/23/166207223.db2.gz IQQNOGHAIMGVCG-UHFFFAOYSA-N 1 0 182.287 1.025 50 30 ADEARO C=CCc1ccccc1OC1C[NH2+]C1 42769910 166208136 /nfs/dbraw/zinc/20/81/36/166208136.db2.gz LGFZPWOVJSCIRB-UHFFFAOYSA-N 1 0 189.258 1.766 50 30 ADEARO C=CCn1c(C[NH3+])nc2ccccc21 19734164 166208198 /nfs/dbraw/zinc/20/81/98/166208198.db2.gz QNUCZUQNTWVZRU-UHFFFAOYSA-N 1 0 187.246 1.681 50 30 ADEARO C=CCn1c(N)[nH+]c2ccccc21 233303 166208418 /nfs/dbraw/zinc/20/84/18/166208418.db2.gz IHSYLRPDGCJGNV-UHFFFAOYSA-N 1 0 173.219 1.805 50 30 ADEARO C=COC(=O)C[N+](CC)(CC)CC 5666508 166210721 /nfs/dbraw/zinc/21/07/21/166210721.db2.gz CDXWEZIECSETNC-UHFFFAOYSA-N 1 0 186.275 1.550 50 30 ADEARO C=C[C@@H](CO)[NH+]1CCCCC1 2042247 166212710 /nfs/dbraw/zinc/21/27/10/166212710.db2.gz GKBHUCSRUSMYBR-VIFPVBQESA-N 1 0 155.241 1.019 50 30 ADEARO C=C[C@@H]([NH3+])Cc1ccccc1 34115262 166214878 /nfs/dbraw/zinc/21/48/78/166214878.db2.gz VMJWVSPIJCGVHQ-SNVBAGLBSA-N 1 0 147.221 1.742 50 30 ADEARO C=C[C@@H]1CCC[N@@H+](C)C1 72231519 166215126 /nfs/dbraw/zinc/21/51/26/166215126.db2.gz HAEXMTHECJCALW-MRVPVSSYSA-N 1 0 125.215 1.514 50 30 ADEARO C=C[C@@H]1CCCC[NH2+]1 20216981 166215163 /nfs/dbraw/zinc/21/51/63/166215163.db2.gz TUBVZEPYQZWWNG-SSDOTTSWSA-N 1 0 111.188 1.315 50 30 in-vitro ADEARO C=C[C@@H]([NH3+])c1ccccc1 5158006 166215357 /nfs/dbraw/zinc/21/53/57/166215357.db2.gz VESLRNDUOCLYDT-SECBINFHSA-N 1 0 133.194 1.872 50 30 ADEARO C=C[C@@H]1CCC[NH2+]C1 20216985 166215404 /nfs/dbraw/zinc/21/54/04/166215404.db2.gz LYMGNRHDFKUCDQ-SSDOTTSWSA-N 1 0 111.188 1.172 50 30 ADEARO C=C[C@H]([NH3+])c1ccccc1 5157973 166219164 /nfs/dbraw/zinc/21/91/64/166219164.db2.gz VESLRNDUOCLYDT-VIFPVBQESA-N 1 0 133.194 1.872 50 30 ADEARO C=C[C@H](CO)[NH+]1CCCCC1 1733938 166219857 /nfs/dbraw/zinc/21/98/57/166219857.db2.gz GKBHUCSRUSMYBR-SECBINFHSA-N 1 0 155.241 1.019 50 30 ADEARO C=C[C@H]1CCC[N@@H+](C)C1 72231518 166220419 /nfs/dbraw/zinc/22/04/19/166220419.db2.gz HAEXMTHECJCALW-QMMMGPOBSA-N 1 0 125.215 1.514 50 30 ADEARO C=C[C@H]1CCCC[NH2+]1 20216982 166220712 /nfs/dbraw/zinc/22/07/12/166220712.db2.gz TUBVZEPYQZWWNG-ZETCQYMHSA-N 1 0 111.188 1.315 50 30 in-vitro ADEARO C=C[C@H]1CCC[NH2+]C1 20216986 166221154 /nfs/dbraw/zinc/22/11/54/166221154.db2.gz LYMGNRHDFKUCDQ-ZETCQYMHSA-N 1 0 111.188 1.172 50 30 ADEARO C=C[C@](C)([NH3+])CC 1691443 166221690 /nfs/dbraw/zinc/22/16/90/166221690.db2.gz XPCLPRGWHXAORE-LURJTMIESA-N 1 0 99.177 1.300 50 30 ADEARO C=Cn1cc[n+](CC(=O)C(C)(C)C)c1 2939554 166224767 /nfs/dbraw/zinc/22/47/67/166224767.db2.gz QVSJLWVACPRPIK-UHFFFAOYSA-N 1 0 193.270 1.491 50 30 ADEARO CC#CC[NH2+]C1CCCCC1 2571628 166227587 /nfs/dbraw/zinc/22/75/87/166227587.db2.gz AMTIWUUGQBIURS-UHFFFAOYSA-N 1 0 151.253 1.932 50 30 ADEARO CC#CC[NH2+]C1CCCC1 51662799 166227589 /nfs/dbraw/zinc/22/75/89/166227589.db2.gz FOEVFKRBZPLKBW-UHFFFAOYSA-N 1 0 137.226 1.542 50 30 in-vitro ADEARO CC(=O)/C=C\c1ccc[n+](C)c1 12437010 166233866 /nfs/dbraw/zinc/23/38/66/166233866.db2.gz SLXXTAXRRFQJGN-WAYWQWQTSA-N 1 0 162.212 1.113 50 30 ADEARO CC(=O)C1=CCC[C@@H]2CC[C@H]1[NH2+]2 4098885 166237077 /nfs/dbraw/zinc/23/70/77/166237077.db2.gz SGNXVBOIDPPRJJ-PSASIEDQSA-N 1 0 165.236 1.416 50 30 in-vitro ADEARO CC(=O)C[n+]1ccnc2ccccc21 3130259 166247815 /nfs/dbraw/zinc/24/78/15/166247815.db2.gz RFACZJSIRLYRNL-UHFFFAOYSA-N 1 0 187.222 1.111 50 30 ADEARO CC(=O)C[n+]1ccc2ccccc2c1 2810095 166247908 /nfs/dbraw/zinc/24/79/08/166247908.db2.gz WTIZTNTYJOITTQ-UHFFFAOYSA-N 1 0 186.234 1.716 50 30 ADEARO C=CCNC(=O)C[N@@H+](C(C)C)C1CC1 69419897 166181833 /nfs/dbraw/zinc/18/18/33/166181833.db2.gz XWOJRENMFSQUDY-UHFFFAOYSA-N 1 0 196.294 1.161 50 30 ADEARO C=CCNC(=O)C[N@@H+](C)[C@@H](C)C1CC1 65564437 166181867 /nfs/dbraw/zinc/18/18/67/166181867.db2.gz CGAJITLVJNVZAX-VIFPVBQESA-N 1 0 196.294 1.019 50 30 ADEARO CC(=O)O[C@H](C)C#CC[NH+]1CCCC1 5005289 166291685 /nfs/dbraw/zinc/29/16/85/166291685.db2.gz GLNOMJGBOBMJEL-SNVBAGLBSA-N 1 0 195.262 1.037 50 30 ADEARO CC(C)(C#N)[N+](=O)Cc1ccccc1 2570125 166337574 /nfs/dbraw/zinc/33/75/74/166337574.db2.gz XYUMWDGTNMTHED-JYRVWZFOSA-N 1 0 188.230 1.918 50 30 ADEARO CC(C)(C#N)C1CC[NH2+]CC1 104486910 166338820 /nfs/dbraw/zinc/33/88/20/166338820.db2.gz CZCCYJJBCQXQTM-UHFFFAOYSA-N 1 0 152.241 1.536 50 30 in-vitro ADEARO CC(C)(C#N)c1ccc(C[NH3+])cc1 95627272 166339788 /nfs/dbraw/zinc/33/97/88/166339788.db2.gz MDSWWMUKRGXQRB-UHFFFAOYSA-N 1 0 174.247 1.946 50 30 ADEARO CC(C)(C)N(O)C=C1C=C[N+](=O)C=C1 100407682 166343163 /nfs/dbraw/zinc/34/31/63/166343163.db2.gz RNRMWTCECDHNQU-XYOKQWHBSA-N 1 0 194.234 1.048 50 30 ADEARO CC(C)(C)CNC(=[NH2+])NC1CC1 52043487 166348116 /nfs/dbraw/zinc/34/81/16/166348116.db2.gz OHCDJZWSQMLQKY-UHFFFAOYSA-N 1 0 169.272 1.099 50 30 ADEARO CC(C)(C)C[NH+]1CCC(C=O)CC1 90669440 166351663 /nfs/dbraw/zinc/35/16/63/166351663.db2.gz OXGHOIISYJHFOV-UHFFFAOYSA-N 1 0 183.295 1.943 50 30 ADEARO CC(C)(C)C[NH2+]CCC#N 40493695 166353651 /nfs/dbraw/zinc/35/36/51/166353651.db2.gz IDTPNXPTARMCAY-UHFFFAOYSA-N 1 0 140.230 1.536 50 30 in-vitro ADEARO CC(C)(C)[NH2+]CCC#N 2507898 166364010 /nfs/dbraw/zinc/36/40/10/166364010.db2.gz DGXPYBHONIFYLU-UHFFFAOYSA-N 1 0 126.203 1.288 50 30 ADEARO CC(C)(C)[C@](C)(N)C#N 34627748 166381471 /nfs/dbraw/zinc/38/14/71/166381471.db2.gz RYHBMXCSCBXLJT-SSDOTTSWSA-N 1 0 126.203 1.273 50 30 in-vitro ADEARO CC(C)(C=O)C[NH+]1CCCC1 2565592 166391209 /nfs/dbraw/zinc/39/12/09/166391209.db2.gz HZOLQLXOHPPKRA-UHFFFAOYSA-N 1 0 155.241 1.307 50 30 in-vitro ADEARO CC(C)(C=O)C[NH+]1CCCCC1 2565591 166391444 /nfs/dbraw/zinc/39/14/44/166391444.db2.gz VWOLCOPMYXCKGO-UHFFFAOYSA-N 1 0 169.268 1.697 50 30 ADEARO CC(C)(C=O)[NH+]1CCCCC1 12336315 166392434 /nfs/dbraw/zinc/39/24/34/166392434.db2.gz LHDZEESTYAQLEU-UHFFFAOYSA-N 1 0 155.241 1.450 50 30 in-vitro ADEARO CC1(C)C[NH2+]Cc2cc(C#N)ccc21 91365927 166684022 /nfs/dbraw/zinc/68/40/22/166684022.db2.gz YQXWBOUWNWBGRS-UHFFFAOYSA-N 1 0 186.258 1.939 50 30 ADEARO CC1(C)NC2=C(CCCC2=NO)[N+]1=O 13764628 166694495 /nfs/dbraw/zinc/69/44/95/166694495.db2.gz MUVFRCUPJBUCEJ-IZZDOVSWSA-N 1 0 195.222 1.143 50 30 ADEARO CC1(C)[NH2+]CCC[C@H]1C#N 95698511 166694528 /nfs/dbraw/zinc/69/45/28/166694528.db2.gz YFAHROZGWJCZPN-ZETCQYMHSA-N 1 0 138.214 1.288 50 30 in-vitro ADEARO CC1CC[NH+](CC(C)(C)C=O)CC1 2541775 166749366 /nfs/dbraw/zinc/74/93/66/166749366.db2.gz RLPZZDZTGNLJEH-UHFFFAOYSA-N 1 0 183.295 1.943 50 30 in-vitro ADEARO CCC[C@@H](O)C#CC[NH+](CC)CC 3669701 167050518 /nfs/dbraw/zinc/05/05/18/167050518.db2.gz BMEFNZFNYWEUSB-LLVKDONJSA-N 1 0 183.295 1.493 50 30 ADEARO CCC[C@H](O)C#CC[NH+](CC)CC 3669700 167084444 /nfs/dbraw/zinc/08/44/44/167084444.db2.gz BMEFNZFNYWEUSB-NSHDSACASA-N 1 0 183.295 1.493 50 30 ADEARO CCN(/C=[NH+]/c1ncnn1CC)CC 103615468 167123861 /nfs/dbraw/zinc/12/38/61/167123861.db2.gz DZEKDECDADCJEJ-DHZHZOJOSA-N 1 0 195.270 1.300 50 30 ADEARO CC[NH+](CC)CC#CC1(O)CCCC1 85409906 167162894 /nfs/dbraw/zinc/16/28/94/167162894.db2.gz UWVAOJOIDXUXHS-UHFFFAOYSA-N 1 0 195.306 1.637 50 30 ADEARO CC[NH+](CC)C/C(C)=N/O 4293948 167162905 /nfs/dbraw/zinc/16/29/05/167162905.db2.gz VIBCCTKMRUFZKP-BQYQJAHWSA-N 1 0 144.218 1.178 50 30 ADEARO CC[NH+](CC)CC#CC1CC1 22018382 167163817 /nfs/dbraw/zinc/16/38/17/167163817.db2.gz JCVJXRPOFAVWEP-UHFFFAOYSA-N 1 0 151.253 1.742 50 30 ADEARO CC[NH+](CC)CC#CC(O)(CC)CC 2493674 167163929 /nfs/dbraw/zinc/16/39/29/167163929.db2.gz JOORJSBZXYGQKN-UHFFFAOYSA-N 1 0 197.322 1.883 50 30 ADEARO CC[NH+](CC)CCON=C(C)C 44124699 167164985 /nfs/dbraw/zinc/16/49/85/167164985.db2.gz IPVYOMOTPNVKPH-UHFFFAOYSA-N 1 0 172.272 1.741 50 30 ADEARO CC[NH+](CC)CCS 388480 167165115 /nfs/dbraw/zinc/16/51/15/167165115.db2.gz YBDSNEVSFQMCTL-UHFFFAOYSA-N 1 0 133.260 1.258 50 30 in-vitro ADEARO CC[NH+](CC)CCC/C(C)=N\O 17146856 167165143 /nfs/dbraw/zinc/16/51/43/167165143.db2.gz LQGSUJCPMGYROC-KTKRTIGZSA-N 1 0 172.272 1.959 50 30 ADEARO CC[NH+](CC)CCCC#N 1555469 167168225 /nfs/dbraw/zinc/16/82/25/167168225.db2.gz NUVVGLXJJPTXRJ-UHFFFAOYSA-N 1 0 140.230 1.632 50 30 ADEARO CC[NH+](CC)C[C@H]1OC1(C)C 586500 167169998 /nfs/dbraw/zinc/16/99/98/167169998.db2.gz UQZHUGUDCDTJNK-MRVPVSSYSA-N 1 0 157.257 1.506 50 30 ADEARO CC[NH+](CC)C[C@@H]1OC1(C)C 4480371 167171377 /nfs/dbraw/zinc/17/13/77/167171377.db2.gz UQZHUGUDCDTJNK-QMMMGPOBSA-N 1 0 157.257 1.506 50 30 ADEARO CCN1Cc2ccccc2NC1=[NH+]C 96027813 167225946 /nfs/dbraw/zinc/22/59/46/167225946.db2.gz DYTXQHPWHMIVKO-UHFFFAOYSA-N 1 0 189.262 1.920 50 30 ADEARO CC[NH2+]CC#Cc1ccccc1 8227096 167260284 /nfs/dbraw/zinc/26/02/84/167260284.db2.gz UQHIUUOWZDFZET-UHFFFAOYSA-N 1 0 159.232 1.648 50 30 ADEARO CC[NH2+]Cc1ccc(C#N)cc1F 19385925 167274061 /nfs/dbraw/zinc/27/40/61/167274061.db2.gz XCSGKUBRZWFNFC-UHFFFAOYSA-N 1 0 178.210 1.807 50 30 in-vitro ADEARO CC[NH2+]Cc1ccc(C#N)cc1 19277095 167274301 /nfs/dbraw/zinc/27/43/01/167274301.db2.gz ONORSEFWMYMGJR-UHFFFAOYSA-N 1 0 160.220 1.668 50 30 ADEARO CC[NH2+]Cc1cccc(C#N)c1 6385342 167276278 /nfs/dbraw/zinc/27/62/78/167276278.db2.gz HBNIUVPIZQUBQO-UHFFFAOYSA-N 1 0 160.220 1.668 50 30 ADEARO CC[NH2+]Cc1ccccc1C#N 19281824 167276737 /nfs/dbraw/zinc/27/67/37/167276737.db2.gz AFQTTYRSAIQASF-UHFFFAOYSA-N 1 0 160.220 1.668 50 30 in-vitro ADEARO CCO/C(NC(C)C)=[NH+]\C(C)C 143582158 167315972 /nfs/dbraw/zinc/31/59/72/167315972.db2.gz AUCYHQMYJIEKBO-UHFFFAOYSA-N 1 0 172.272 1.785 50 30 in-vitro ADEARO CN(C)C(=[NH2+])Nc1ccccc1 52045305 167818918 /nfs/dbraw/zinc/81/89/18/167818918.db2.gz NYLJSQWALNXHEH-UHFFFAOYSA-N 1 0 163.224 1.194 50 30 ADEARO CN(C)/C=[NH+]/c1ccccc1 15886712 167819195 /nfs/dbraw/zinc/81/91/95/167819195.db2.gz SRPCLECGIYMIMN-CSKARUKUSA-N 1 0 148.209 1.908 50 30 in-vitro ADEARO CN(C)C=[NH+]c1ccc2n[nH]cc2c1 12336438 167820166 /nfs/dbraw/zinc/82/01/66/167820166.db2.gz IKHIJBBLEIEYOW-YRNVUSSQSA-N 1 0 188.234 1.784 50 30 ADEARO CNC(=[NH+]C)c1ccc(C)cc1 4015138 167947077 /nfs/dbraw/zinc/94/70/77/167947077.db2.gz NWPZITRZECKRAL-UHFFFAOYSA-N 1 0 162.236 1.591 50 30 ADEARO C[NH2+]Cc1cc(C#N)ccc1F 19276429 168015285 /nfs/dbraw/zinc/01/52/85/168015285.db2.gz PEZWRRYMGLPFCJ-UHFFFAOYSA-N 1 0 164.183 1.417 50 30 ADEARO C[NH2+]Cc1cccc(C#N)c1 6481831 168018306 /nfs/dbraw/zinc/01/83/06/168018306.db2.gz KBRCDVSFCMVQSN-UHFFFAOYSA-N 1 0 146.193 1.278 50 30 in-vitro ADEARO C[NH2+]Cc1ccc(C#N)cc1 20282628 168018933 /nfs/dbraw/zinc/01/89/33/168018933.db2.gz DWXAJFNXJVIBDP-UHFFFAOYSA-N 1 0 146.193 1.278 50 30 in-vitro ADEARO C[NH2+][C@@H](C)c1ccc(C#N)cc1 22163679 168034870 /nfs/dbraw/zinc/03/48/70/168034870.db2.gz ZYDCWMILCKQXDE-QMMMGPOBSA-N 1 0 160.220 1.839 50 30 ADEARO C[NH2+][C@@H](C)c1cccc(C#N)c1 37184198 168035332 /nfs/dbraw/zinc/03/53/32/168035332.db2.gz FZFYFVXVHIGBJC-QMMMGPOBSA-N 1 0 160.220 1.839 50 30 in-vitro ADEARO C[NH2+][C@H](C)c1ccc(C#N)cc1 22163683 168051630 /nfs/dbraw/zinc/05/16/30/168051630.db2.gz ZYDCWMILCKQXDE-MRVPVSSYSA-N 1 0 160.220 1.839 50 30 ADEARO C[NH2+][C@H](C)c1cccc(C#N)c1 37184199 168052537 /nfs/dbraw/zinc/05/25/37/168052537.db2.gz FZFYFVXVHIGBJC-MRVPVSSYSA-N 1 0 160.220 1.839 50 30 in-vitro ADEARO CO/C(NC(C)C)=[NH+]\C(C)C 13139292 168074055 /nfs/dbraw/zinc/07/40/55/168074055.db2.gz PUVRRPLSJKDMKH-UHFFFAOYSA-N 1 0 158.245 1.395 50 30 in-vitro ADEARO COCC[NH2+]Cc1cccc(C#N)c1 19881245 168167174 /nfs/dbraw/zinc/16/71/74/168167174.db2.gz YMOASPSGWQPQCH-UHFFFAOYSA-N 1 0 190.246 1.294 50 30 ADEARO COCC[NH2+]Cc1ccc(C#N)cc1 19881446 168167822 /nfs/dbraw/zinc/16/78/22/168167822.db2.gz OOTDDGILEBSZQG-UHFFFAOYSA-N 1 0 190.246 1.294 50 30 in-vitro ADEARO COc1cc(C#N)ccc1C[NH3+] 83339748 168227909 /nfs/dbraw/zinc/22/79/09/168227909.db2.gz JNJAPMLMOXTHJP-UHFFFAOYSA-N 1 0 162.192 1.026 50 30 ADEARO COc1cc(C[NH3+])ccc1C#N 83339749 168233781 /nfs/dbraw/zinc/23/37/81/168233781.db2.gz ODJRWUOXUGLZHT-UHFFFAOYSA-N 1 0 162.192 1.026 50 30 in-vitro ADEARO COc1ccc(C[N+](C)=O)c(OC)c1 15780075 168243902 /nfs/dbraw/zinc/24/39/02/168243902.db2.gz WROJOHISQANOKD-YRNVUSSQSA-N 1 0 195.218 1.263 50 30 ADEARO COc1ccc(C[N+](C)=O)cc1 1385399 168244170 /nfs/dbraw/zinc/24/41/70/168244170.db2.gz HVBZJCSNXVMPIH-YFHOEESVSA-N 1 0 165.192 1.254 50 30 ADEARO COc1ccc(C[N+](C)=O)cc1OC 2665334 168244707 /nfs/dbraw/zinc/24/47/07/168244707.db2.gz NZLDIZKGUHGLSP-XFFZJAGNSA-N 1 0 195.218 1.263 50 30 ADEARO COc1ccc(C[NH3+])cc1C#N 82164251 168250507 /nfs/dbraw/zinc/25/05/07/168250507.db2.gz QHAVONPWXPPJTK-UHFFFAOYSA-N 1 0 162.192 1.026 50 30 in-vitro ADEARO CSC(=[NH2+])Nc1ccccc1 6485236 168296268 /nfs/dbraw/zinc/29/62/68/168296268.db2.gz NROPRCUPBJFONT-UHFFFAOYSA-N 1 0 166.249 1.996 50 30 ADEARO C[C@@H](C#N)C1CC[NH2+]CC1 34580556 168320122 /nfs/dbraw/zinc/32/01/22/168320122.db2.gz LRWFHPWEQXPIDX-ZETCQYMHSA-N 1 0 138.214 1.146 50 30 ADEARO C[C@@H](CC#N)[NH+]1CCCCC1 48208871 168333459 /nfs/dbraw/zinc/33/34/59/168333459.db2.gz ARZHGISVFNEUQS-VIFPVBQESA-N 1 0 152.241 1.774 50 30 in-vitro ADEARO C[C@@H]([NH3+])c1cccc(C#N)c1 21297719 168369604 /nfs/dbraw/zinc/36/96/04/168369604.db2.gz UTDRNGQVIRUPOC-SSDOTTSWSA-N 1 0 146.193 1.578 50 30 in-vitro ADEARO C[C@@H]([NH3+])c1ccc(OCC#N)cc1 35229604 168370553 /nfs/dbraw/zinc/37/05/53/168370553.db2.gz BMMCEAKEUPJLOD-MRVPVSSYSA-N 1 0 176.219 1.609 50 30 ADEARO C[C@@H]([NH3+])c1ccc(C#N)cc1F 88189416 168370631 /nfs/dbraw/zinc/37/06/31/168370631.db2.gz YNSAMDYSPOHAQE-ZCFIWIBFSA-N 1 0 164.183 1.717 50 30 in-vitro ADEARO C[C@@H]([NH3+])c1ccc(C#N)cc1 22178565 168370974 /nfs/dbraw/zinc/37/09/74/168370974.db2.gz CANLULJYEHSQFU-SSDOTTSWSA-N 1 0 146.193 1.578 50 30 in-vitro ADEARO C[C@@H]([NH2+]CCC#N)C1CC1 20199626 168380664 /nfs/dbraw/zinc/38/06/64/168380664.db2.gz WYVAIYVIESPXOI-SSDOTTSWSA-N 1 0 138.214 1.288 50 30 in-vitro ADEARO C[C@@H](O)CC#CC[NH+]1CCCCC1 2474309 168389573 /nfs/dbraw/zinc/38/95/73/168389573.db2.gz JQYAPGFXCMTGEH-LLVKDONJSA-N 1 0 181.279 1.247 50 30 ADEARO C[C@@H](O)C[NH2+]CC#Cc1ccccc1 19691024 168393344 /nfs/dbraw/zinc/39/33/44/168393344.db2.gz WASDIJSXKKBPIQ-LLVKDONJSA-N 1 0 189.258 1.009 50 30 ADEARO C[C@@H]1CCC[N@H+](CC(C)(C)C=O)C1 13536085 168419906 /nfs/dbraw/zinc/41/99/06/168419906.db2.gz FSRFAKPGOMNYNQ-SNVBAGLBSA-N 1 0 183.295 1.943 50 30 ADEARO C[N@+]12CCCC[C@@H]1[C@@H](C#N)CCC2 252537573 168693344 /nfs/dbraw/zinc/69/33/44/168693344.db2.gz LPETYMAKMFRORA-NQBHXWOUSA-N 1 0 179.287 1.919 50 30 ADEARO C[P+](C)(C)C 60272425 168693554 /nfs/dbraw/zinc/69/35/54/168693554.db2.gz BXYHVFRRNNWPMB-UHFFFAOYSA-N 1 0 91.114 1.523 50 30 in-vitro ADEARO C[N@+]12CCCC[C@H]1[C@@H](C#N)CCC2 252537574 168693880 /nfs/dbraw/zinc/69/38/80/168693880.db2.gz LPETYMAKMFRORA-NTZNESFSSA-N 1 0 179.287 1.919 50 30 ADEARO Cc1cc([C@@H](C)[NH3+])ccc1C#N 95347870 168777473 /nfs/dbraw/zinc/77/74/73/168777473.db2.gz YMRJNHRMERBWPG-MRVPVSSYSA-N 1 0 160.220 1.886 50 30 ADEARO Cc1ccc(C[N+](C)=O)cc1 169135 168797834 /nfs/dbraw/zinc/79/78/34/168797834.db2.gz QZJWIZSRELSJQP-YFHOEESVSA-N 1 0 149.193 1.554 50 30 in-vitro ADEARO Cc1nnc([S+]2CCCC2)s1 4649154 168995367 /nfs/dbraw/zinc/99/53/67/168995367.db2.gz OAUIMUKSLYYIFZ-UHFFFAOYSA-N 1 0 187.313 1.618 50 30 ADEARO Cn1c(N)[nH+]c2cc(C#N)ccc21 5116676 169032254 /nfs/dbraw/zinc/03/22/54/169032254.db2.gz VWOBVMUYALAJKO-UHFFFAOYSA-N 1 0 172.191 1.027 50 30 ADEARO Cn1c(N)[nH+]c2ccc(C#N)cc21 5116662 169032464 /nfs/dbraw/zinc/03/24/64/169032464.db2.gz CNGVAAVGGINQTB-UHFFFAOYSA-N 1 0 172.191 1.027 50 30 in-vitro ADEARO N#CC1CCC([NH3+])CC1 82411538 169092525 /nfs/dbraw/zinc/09/25/25/169092525.db2.gz ITGMTNOYOPHQAE-UHFFFAOYSA-N 1 0 124.187 1.027 50 30 ADEARO N#CC1CCC(C[NH3+])CC1 1596961 169092964 /nfs/dbraw/zinc/09/29/64/169092964.db2.gz SSXMIBAFANQRTR-UHFFFAOYSA-N 1 0 138.214 1.275 50 30 in-vitro ADEARO N#CCC[C@@H]([NH3+])c1ccccc1 82164344 169094947 /nfs/dbraw/zinc/09/49/47/169094947.db2.gz SGYDDVGRZURMKW-SNVBAGLBSA-N 1 0 160.220 1.990 50 30 ADEARO N#CCC[C@H]([NH3+])c1ccccc1 82164349 169095494 /nfs/dbraw/zinc/09/54/94/169095494.db2.gz SGYDDVGRZURMKW-JTQLQIEISA-N 1 0 160.220 1.990 50 30 ADEARO N#CCOc1cccc(C[NH3+])c1 37509557 169098709 /nfs/dbraw/zinc/09/87/09/169098709.db2.gz FUULSSNQYAQVTR-UHFFFAOYSA-N 1 0 162.192 1.048 50 30 in-vitro ADEARO N#CCOc1ccc(C[NH3+])cc1 37509554 169099629 /nfs/dbraw/zinc/09/96/29/169099629.db2.gz UPMAFYAOLWJSSB-UHFFFAOYSA-N 1 0 162.192 1.048 50 30 in-vitro ADEARO N#CC[C@@H](N)c1ccccc1 34550000 169100277 /nfs/dbraw/zinc/10/02/77/169100277.db2.gz YHBWEFKGUHZLOA-SECBINFHSA-N 1 0 146.193 1.600 50 30 ADEARO N#CC[C@H]1CC[C@H]([NH3+])CC1 261507072 169101375 /nfs/dbraw/zinc/10/13/75/169101375.db2.gz DZFWURNOMGMOCH-ZKCHVHJHSA-N 1 0 138.214 1.418 50 30 in-vitro ADEARO N#CC[n+]1cccc(Br)c1 36382721 169101681 /nfs/dbraw/zinc/10/16/81/169101681.db2.gz DOWNKOLHPRGAOA-UHFFFAOYSA-N 1 0 198.043 1.260 50 30 ADEARO N#CC[C@H]1CCCC[NH2+]1 72231515 169102017 /nfs/dbraw/zinc/10/20/17/169102017.db2.gz NFZNSNZSCQCOCU-SSDOTTSWSA-N 1 0 124.187 1.042 50 30 in-vitro ADEARO N#CC[C@H]1CC[C@@H]([NH3+])C1 104586074 169103017 /nfs/dbraw/zinc/10/30/17/169103017.db2.gz MXDKDPXBTLQXNF-RNFRBKRXSA-N 1 0 124.187 1.027 50 30 ADEARO N#CCc1ccc(C[NH3+])cc1 82631699 169103697 /nfs/dbraw/zinc/10/36/97/169103697.db2.gz VDAACASZHZYJJX-UHFFFAOYSA-N 1 0 146.193 1.211 50 30 ADEARO N#CCc1ccc(OCC[NH3+])cc1 50442777 169104193 /nfs/dbraw/zinc/10/41/93/169104193.db2.gz AVLYOUOURMHIHZ-UHFFFAOYSA-N 1 0 176.219 1.090 50 30 in-vitro ADEARO N#CCn1c(C[NH3+])nc2ccccc21 19734170 169106021 /nfs/dbraw/zinc/10/60/21/169106021.db2.gz HZYKSBWCHOGYRV-UHFFFAOYSA-N 1 0 186.218 1.019 50 30 ADEARO N#C[C@@H]1C[NH2+]C[C@H]1c1ccccc1 202769839 169107567 /nfs/dbraw/zinc/10/75/67/169107567.db2.gz KYANGXZFVUFMHU-MNOVXSKESA-N 1 0 172.231 1.513 50 30 ADEARO N#C[C@@H]1CN(C2CCCCC2)CCO1 86655507 169107584 /nfs/dbraw/zinc/10/75/84/169107584.db2.gz RGKAXNGMYVWNAZ-LLVKDONJSA-N 1 0 194.278 1.543 50 30 in-vitro ADEARO N#C[C@@H]1CCC[C@H]([NH3+])C1 82411542 169107920 /nfs/dbraw/zinc/10/79/20/169107920.db2.gz HAIYDUXBYLBVSV-RQJHMYQMSA-N 1 0 124.187 1.027 50 30 in-vitro ADEARO N#C[C@@H]1CCC[C@@H]([NH3+])C1 82411540 169108735 /nfs/dbraw/zinc/10/87/35/169108735.db2.gz HAIYDUXBYLBVSV-RNFRBKRXSA-N 1 0 124.187 1.027 50 30 in-vitro ADEARO N#C[C@@H]1C[C@H]2CCCC[N@@H+]2C1 101417276 169109544 /nfs/dbraw/zinc/10/95/44/169109544.db2.gz SRWHNGQWKIVCCI-DTWKUNHWSA-N 1 0 150.225 1.384 50 30 in-vitro ADEARO N#C[C@@H]1C[C@@H]2CC[C@H](C1)[NH2+]2 261506877 169109733 /nfs/dbraw/zinc/10/97/33/169109733.db2.gz BXDHBYQLGINUKZ-RNLVFQAGSA-N 1 0 136.198 1.041 50 30 in-vitro ADEARO N#C[C@@H]1C[C@@H]2CCCC[N@@H+]2C1 68590679 169109801 /nfs/dbraw/zinc/10/98/01/169109801.db2.gz SRWHNGQWKIVCCI-IUCAKERBSA-N 1 0 150.225 1.384 50 30 in-vitro ADEARO N#C[C@H]1CC[C@@H]([NH3+])CC1 100007216 169111535 /nfs/dbraw/zinc/11/15/35/169111535.db2.gz ITGMTNOYOPHQAE-LJGSYFOKSA-N 1 0 124.187 1.027 50 30 in-vitro ADEARO N#C[C@H]1CC[C@H]([NH3+])CC1 100007331 169111671 /nfs/dbraw/zinc/11/16/71/169111671.db2.gz ITGMTNOYOPHQAE-KNVOCYPGSA-N 1 0 124.187 1.027 50 30 ADEARO N#C[C@H]1C[C@@H]2CC[C@H](C1)[NH2+]2 101705068 169112817 /nfs/dbraw/zinc/11/28/17/169112817.db2.gz BXDHBYQLGINUKZ-WHUPJOBBSA-N 1 0 136.198 1.041 50 30 in-vitro ADEARO N#C[C@H]1C[C@@H]2CCC[C@H](C1)[NH2+]2 101715419 169113057 /nfs/dbraw/zinc/11/30/57/169113057.db2.gz KSDYBQMBGXRXSQ-PSVAKVPMSA-N 1 0 150.225 1.431 50 30 ADEARO N#C[C@H]1C[C@H]2CCCC[N@@H+]2C1 101417280 169113474 /nfs/dbraw/zinc/11/34/74/169113474.db2.gz SRWHNGQWKIVCCI-RKDXNWHRSA-N 1 0 150.225 1.384 50 30 in-vitro ADEARO N#C[C@H]1C[C@@H]2CCCC[N@@H+]2C1 68590683 169113610 /nfs/dbraw/zinc/11/36/10/169113610.db2.gz SRWHNGQWKIVCCI-BDAKNGLRSA-N 1 0 150.225 1.384 50 30 in-vitro ADEARO N#Cc1cc(C[NH3+])cs1 34617601 169116773 /nfs/dbraw/zinc/11/67/73/169116773.db2.gz WELJMDZGAZGMIM-UHFFFAOYSA-N 1 0 138.195 1.078 50 30 in-vitro ADEARO N#Cc1cc(C[NH3+])ccc1Cl 95935663 169116964 /nfs/dbraw/zinc/11/69/64/169116964.db2.gz YBAVDMUZYWKFRR-UHFFFAOYSA-N 1 0 166.611 1.670 50 30 ADEARO N#Cc1cc(C[NH3+])ccc1F 16159013 169117174 /nfs/dbraw/zinc/11/71/74/169117174.db2.gz VRSKZZIXPDVEFN-UHFFFAOYSA-N 1 0 150.156 1.156 50 30 in-vitro ADEARO N#Cc1ccc(C2([NH3+])CC2)cc1 85224889 169119503 /nfs/dbraw/zinc/11/95/03/169119503.db2.gz GRTUEBYYYFNVJY-UHFFFAOYSA-N 1 0 158.204 1.506 50 30 in-vitro ADEARO N#Cc1ccc(C2([NH3+])CCC2)cc1 91692513 169119750 /nfs/dbraw/zinc/11/97/50/169119750.db2.gz ZXVUJTKPFQNSGS-UHFFFAOYSA-N 1 0 172.231 1.896 50 30 in-vitro ADEARO N#Cc1ccc(C2=CC[NH2+]CC2)cc1 88613702 169120261 /nfs/dbraw/zinc/12/02/61/169120261.db2.gz UNFKTNRHUAHJQY-UHFFFAOYSA-N 1 0 184.242 1.935 50 30 in-vitro ADEARO N#Cc1ccc(CC[NH3+])cc1 16697687 169120314 /nfs/dbraw/zinc/12/03/14/169120314.db2.gz XRTGJOLODNFUSG-UHFFFAOYSA-N 1 0 146.193 1.059 50 30 in-vitro ADEARO N#Cc1ccc(C2C[NH2+]C2)cc1 2029493 169120450 /nfs/dbraw/zinc/12/04/50/169120450.db2.gz HSJBGIMFXZFGQR-UHFFFAOYSA-N 1 0 158.204 1.245 50 30 in-vitro ADEARO N#Cc1ccc(C[n+]2ccccc2)o1 3202319 169120848 /nfs/dbraw/zinc/12/08/48/169120848.db2.gz WWAOBBYZDLUKKY-UHFFFAOYSA-N 1 0 185.206 1.487 50 30 ADEARO N#Cc1ccc(C[n+]2ccccc2)cc1 31944211 169120867 /nfs/dbraw/zinc/12/08/67/169120867.db2.gz MPNKAYZUENRQAP-UHFFFAOYSA-N 1 0 195.245 1.894 50 30 ADEARO N#Cc1ccc(F)c(C[NH3+])c1 19512670 169121048 /nfs/dbraw/zinc/12/10/48/169121048.db2.gz CBGQYNXOSNYCDA-UHFFFAOYSA-N 1 0 150.156 1.156 50 30 in-vitro ADEARO N#Cc1ccc(C[NH2+]C2CC2)c(F)c1 19270746 169121815 /nfs/dbraw/zinc/12/18/15/169121815.db2.gz LSUIDTNORFBXBH-UHFFFAOYSA-N 1 0 190.221 1.949 50 30 in-vitro ADEARO N#Cc1ccc(C[NH3+])c(Cl)c1 5567694 169121857 /nfs/dbraw/zinc/12/18/57/169121857.db2.gz SZCSAPNAYCKVPE-UHFFFAOYSA-N 1 0 166.611 1.670 50 30 in-vitro ADEARO N#Cc1ccc(C[NH2+]C2CC2)cc1 22171922 169121865 /nfs/dbraw/zinc/12/18/65/169121865.db2.gz HJOGHIUFZSESGR-UHFFFAOYSA-N 1 0 172.231 1.810 50 30 in-vitro ADEARO N#Cc1ccc(C[NH3+])c(F)c1 19502678 169121929 /nfs/dbraw/zinc/12/19/29/169121929.db2.gz YOPZVUBFUQTUKA-UHFFFAOYSA-N 1 0 150.156 1.156 50 30 in-vitro ADEARO N#Cc1ccc(C[NH3+])s1 33975262 169121959 /nfs/dbraw/zinc/12/19/59/169121959.db2.gz FHYNZXSHHPBOBK-UHFFFAOYSA-N 1 0 138.195 1.078 50 30 in-vitro ADEARO N#Cc1ccc(C[NH3+])cc1 5840701 169122034 /nfs/dbraw/zinc/12/20/34/169122034.db2.gz LFIWXXXFJFOECP-UHFFFAOYSA-N 1 0 132.166 1.017 50 30 in-vitro ADEARO N#Cc1ccc(C[NH3+])cc1F 39088392 169122065 /nfs/dbraw/zinc/12/20/65/169122065.db2.gz QREAXVRKRXUJKQ-UHFFFAOYSA-N 1 0 150.156 1.156 50 30 in-vitro ADEARO N#Cc1ccc(N[C@H]2CC[NH2+]C2)cc1 52093739 169122696 /nfs/dbraw/zinc/12/26/96/169122696.db2.gz GNQKUFATOIFHPA-NSHDSACASA-N 1 0 187.246 1.332 50 30 in-vitro ADEARO N#Cc1ccc(N[C@@H]2CC[NH2+]C2)cc1 52093738 169122992 /nfs/dbraw/zinc/12/29/92/169122992.db2.gz GNQKUFATOIFHPA-LLVKDONJSA-N 1 0 187.246 1.332 50 30 in-vitro ADEARO N#Cc1ccc2c(c1)CCC[C@@H]2[NH3+] 71790483 169123368 /nfs/dbraw/zinc/12/33/68/169123368.db2.gz IGJCZZMPAPFDGB-NSHDSACASA-N 1 0 172.231 1.894 50 30 in-vitro ADEARO N#Cc1ccc2c(c1)CC[C@H]2[NH3+] 98209848 169123389 /nfs/dbraw/zinc/12/33/89/169123389.db2.gz QNZWGKXBLSVMLQ-SNVBAGLBSA-N 1 0 158.204 1.504 50 30 in-vitro ADEARO N#Cc1ccc2c(c1)CC[C@H]([NH3+])C2 16082943 169123391 /nfs/dbraw/zinc/12/33/91/169123391.db2.gz PONGXMDLEGURRQ-NSHDSACASA-N 1 0 172.231 1.374 50 30 ADEARO N#Cc1ccc2c(c1)CCC[C@H]2[NH3+] 71790484 169123435 /nfs/dbraw/zinc/12/34/35/169123435.db2.gz IGJCZZMPAPFDGB-LLVKDONJSA-N 1 0 172.231 1.894 50 30 in-vitro ADEARO N#Cc1ccc2c(c1)CC[C@@H]([NH3+])C2 16082942 169123509 /nfs/dbraw/zinc/12/35/09/169123509.db2.gz PONGXMDLEGURRQ-LLVKDONJSA-N 1 0 172.231 1.374 50 30 ADEARO N#Cc1ccc2c(c1)CC[C@@H]2[NH3+] 98209847 169123514 /nfs/dbraw/zinc/12/35/14/169123514.db2.gz QNZWGKXBLSVMLQ-JTQLQIEISA-N 1 0 158.204 1.504 50 30 in-vitro ADEARO N#Cc1cccc([C@H]2CCC[NH2+]2)c1 44135354 169123667 /nfs/dbraw/zinc/12/36/67/169123667.db2.gz PLLPVRDNESICJD-LLVKDONJSA-N 1 0 172.231 1.983 50 30 ADEARO N#Cc1cccc(C[NH3+])c1 6525361 169123708 /nfs/dbraw/zinc/12/37/08/169123708.db2.gz XFKPORAVEUOIRF-UHFFFAOYSA-N 1 0 132.166 1.017 50 30 in-vitro ADEARO N#Cc1cccc([C@@H]([NH3+])C2CC2)c1 39952101 169123813 /nfs/dbraw/zinc/12/38/13/169123813.db2.gz AHRAEHOXXQRTRW-NSHDSACASA-N 1 0 172.231 1.968 50 30 ADEARO N#Cc1cccc(OCCC[NH3+])c1 50888576 169124205 /nfs/dbraw/zinc/12/42/05/169124205.db2.gz ICIHMVWGUZWIDU-UHFFFAOYSA-N 1 0 176.219 1.286 50 30 in-vitro ADEARO N#Cc1cccc([C@@H]2C[NH2+]CCO2)c1 69637419 169124230 /nfs/dbraw/zinc/12/42/30/169124230.db2.gz TZCOXLOPBPHUEJ-NSHDSACASA-N 1 0 188.230 1.219 50 30 in-vitro ADEARO N#Cc1cccc(CSCC[NH3+])c1 19429755 169124284 /nfs/dbraw/zinc/12/42/84/169124284.db2.gz DFIZAKJOWOIKMS-UHFFFAOYSA-N 1 0 192.287 1.750 50 30 ADEARO N#Cc1cccc(C2([NH3+])CC2)c1 82163137 169124400 /nfs/dbraw/zinc/12/44/00/169124400.db2.gz BZORZKOZFHXDCK-UHFFFAOYSA-N 1 0 158.204 1.506 50 30 in-vitro ADEARO N#Cc1cccc([C@@H]2CCC[NH2+]2)c1 40442583 169124402 /nfs/dbraw/zinc/12/44/02/169124402.db2.gz PLLPVRDNESICJD-NSHDSACASA-N 1 0 172.231 1.983 50 30 ADEARO N#Cc1cccc([C@H]2C[C@H]([NH3+])C2)c1 238855263 169124449 /nfs/dbraw/zinc/12/44/49/169124449.db2.gz RBNRJHLUZARTOM-XYPYZODXSA-N 1 0 172.231 1.763 50 30 ADEARO N#Cc1cccc(NC2=[NH+]CCC2)c1 2638108 169124536 /nfs/dbraw/zinc/12/45/36/169124536.db2.gz NQMYOPNPKIEUGU-UHFFFAOYSA-N 1 0 185.230 1.972 50 30 ADEARO N#Cc1cccc(CC[NH3+])c1 36455736 169124603 /nfs/dbraw/zinc/12/46/03/169124603.db2.gz JSHAWLCRADHRGW-UHFFFAOYSA-N 1 0 146.193 1.059 50 30 ADEARO N#Cc1cccc([C@H]2C[NH2+]CCO2)c1 69637421 169124737 /nfs/dbraw/zinc/12/47/37/169124737.db2.gz TZCOXLOPBPHUEJ-LLVKDONJSA-N 1 0 188.230 1.219 50 30 in-vitro ADEARO N#Cc1cccc(C2([NH3+])CCC2)c1 95763498 169124892 /nfs/dbraw/zinc/12/48/92/169124892.db2.gz WCFJXBIEYYVHNA-UHFFFAOYSA-N 1 0 172.231 1.896 50 30 ADEARO N#Cc1cccc(C[NH3+])c1F 75927806 169125073 /nfs/dbraw/zinc/12/50/73/169125073.db2.gz SZKGCLATQKUYQM-UHFFFAOYSA-N 1 0 150.156 1.156 50 30 ADEARO N#Cc1cccc2c1C[NH2+]CC21CC1 91363825 169125283 /nfs/dbraw/zinc/12/52/83/169125283.db2.gz VBVUZKYMFOLOCP-UHFFFAOYSA-N 1 0 184.242 1.693 50 30 ADEARO N#Cc1cccc2c1C[NH2+]C2 44137939 169125408 /nfs/dbraw/zinc/12/54/08/169125408.db2.gz ZKANZNPZUIQXGN-UHFFFAOYSA-N 1 0 144.177 1.161 50 30 in-vitro ADEARO N#Cc1cccc2c1CC[C@@H]2[NH3+] 44560045 169125735 /nfs/dbraw/zinc/12/57/35/169125735.db2.gz ICKYBHPNMIHUPQ-JTQLQIEISA-N 1 0 158.204 1.504 50 30 in-vitro ADEARO N#Cc1cccc2c1CC[NH2+]C2 12650530 169125958 /nfs/dbraw/zinc/12/59/58/169125958.db2.gz BTLCQUCMNTUJNV-UHFFFAOYSA-N 1 0 158.204 1.204 50 30 in-vitro ADEARO N#Cc1cccc2c1CC[C@H]2[NH3+] 44560043 169126101 /nfs/dbraw/zinc/12/61/01/169126101.db2.gz ICKYBHPNMIHUPQ-SNVBAGLBSA-N 1 0 158.204 1.504 50 30 in-vitro ADEARO N#Cc1cccc2c1C[NH2+]CC2 44137610 169126141 /nfs/dbraw/zinc/12/61/41/169126141.db2.gz VJRSNTBWCLOWAP-UHFFFAOYSA-N 1 0 158.204 1.204 50 30 ADEARO N#Cc1cccnc1C1CC[NH2+]CC1 35075449 169127458 /nfs/dbraw/zinc/12/74/58/169127458.db2.gz FQAWTXMAIUDAGF-UHFFFAOYSA-N 1 0 187.246 1.420 50 30 ADEARO N#Cc1ccn2c[nH+]cc2c1 98210020 169127775 /nfs/dbraw/zinc/12/77/75/169127775.db2.gz RXEVZCMZMANIRM-UHFFFAOYSA-N 1 0 143.149 1.206 50 30 in-vitro ADEARO N#Cc1csc(C[NH3+])c1 34617600 169130463 /nfs/dbraw/zinc/13/04/63/169130463.db2.gz OSDGTEZAPBYUQX-UHFFFAOYSA-N 1 0 138.195 1.078 50 30 in-vitro ADEARO N/C(CC1CCCCC1)=N\O 19518335 169132365 /nfs/dbraw/zinc/13/23/65/169132365.db2.gz NGBKKVXCFFKISP-UHFFFAOYSA-N 1 0 156.229 1.703 50 30 ADEARO N/C(CCCc1ccccc1)=N\O 19398138 169132726 /nfs/dbraw/zinc/13/27/26/169132726.db2.gz FWWXQZGRILOAFP-UHFFFAOYSA-N 1 0 178.235 1.756 50 30 in-vitro ADEARO N/C(CC1CCCC1)=N/O 42375034 169132921 /nfs/dbraw/zinc/13/29/21/169132921.db2.gz ZYIKUQJPRWKWMV-UHFFFAOYSA-N 1 0 142.202 1.313 50 30 ADEARO N/C(CCc1ccccc1)=N\O 21965031 169133047 /nfs/dbraw/zinc/13/30/47/169133047.db2.gz SNEQBGRXVNQPKZ-UHFFFAOYSA-N 1 0 164.208 1.366 50 30 in-vitro ADEARO N[NH+]=C(N)C1(c2ccccc2)CCC1 62782037 169134010 /nfs/dbraw/zinc/13/40/10/169134010.db2.gz ZWYJLHATSNHMNR-UHFFFAOYSA-N 1 0 189.262 1.339 50 30 ADEARO NC(=[NH2+])NN=Cc1ccccc1Cl 128265 169137515 /nfs/dbraw/zinc/13/75/15/169137515.db2.gz PDWJALXSRRSUHR-LFYBBSHMSA-N 1 0 196.641 1.157 50 30 in-vitro ADEARO NC(=[NH2+])SCC#Cc1ccccc1 4819250 169139275 /nfs/dbraw/zinc/13/92/75/169139275.db2.gz ACHBVRKFCYBXSQ-UHFFFAOYSA-N 1 0 190.271 1.665 50 30 ADEARO [NH3+]CC#Cc1cccc(F)c1 37470989 169173432 /nfs/dbraw/zinc/17/34/32/169173432.db2.gz TUKAWVFZKNEZGT-UHFFFAOYSA-N 1 0 149.168 1.136 50 30 in-vitro ADEARO [NH3+]CCC/C(=N/O)c1cccs1 36048086 169178816 /nfs/dbraw/zinc/17/88/16/169178816.db2.gz CMXNBTQRAUYKEZ-YFHOEESVSA-N 1 0 184.264 1.665 50 30 ADEARO [NH3+]CCC/C(=N\O)c1cccs1 4218815 169178933 /nfs/dbraw/zinc/17/89/33/169178933.db2.gz CMXNBTQRAUYKEZ-JXMROGBWSA-N 1 0 184.264 1.665 50 30 ADEARO [NH3+]CCC/C(=N/O)c1ccccc1 100388448 169179271 /nfs/dbraw/zinc/17/92/71/169179271.db2.gz XXFTWOLXDXMNKL-BENRWUELSA-N 1 0 178.235 1.604 50 30 ADEARO [NH3+]CCC/C(=N\O)c1ccccc1 12505753 169179517 /nfs/dbraw/zinc/17/95/17/169179517.db2.gz XXFTWOLXDXMNKL-ZRDIBKRKSA-N 1 0 178.235 1.604 50 30 ADEARO [NH3+]CCCCCCS 39310791 169180634 /nfs/dbraw/zinc/18/06/34/169180634.db2.gz WYYXDSQOPIGZPU-UHFFFAOYSA-N 1 0 133.260 1.435 50 30 ADEARO Nc1ccc(NC2=[NH+]CCC2)cc1 3211627 169290452 /nfs/dbraw/zinc/29/04/52/169290452.db2.gz GPTGOXYQWXNCOT-UHFFFAOYSA-N 1 0 175.235 1.682 50 30 ADEARO O/N=C1/CC[N@@H+]2CCCC[C@@H]12 32627854 169313631 /nfs/dbraw/zinc/31/36/31/169313631.db2.gz BHCNDTJIZUCUSC-FZGDARCMSA-N 1 0 154.213 1.075 50 30 ADEARO O/N=C1/CC[N@H+](Cc2ccccc2)C1 19595451 169313697 /nfs/dbraw/zinc/31/36/97/169313697.db2.gz LFNQMUOLIMKYBH-QXMHVHEDSA-N 1 0 190.246 1.723 50 30 ADEARO O/N=C1/CC[N@@H+]2CCCC[C@H]12 105957896 169313721 /nfs/dbraw/zinc/31/37/21/169313721.db2.gz BHCNDTJIZUCUSC-XZZQCUQZSA-N 1 0 154.213 1.075 50 30 ADEARO O/N=C1/C=CC=C2C=[NH+]C=C[C@H]21 97757563 169313776 /nfs/dbraw/zinc/31/37/76/169313776.db2.gz KYGAVXLDFAZMPU-IDTVXWRCSA-N 1 0 160.176 1.527 50 30 ADEARO O/N=C1/CCCC[C@@H]1[NH+]1CCCC1 100389054 169313808 /nfs/dbraw/zinc/31/38/08/169313808.db2.gz JSTVMSJJYIKISG-RGAIUGGKSA-N 1 0 182.267 1.855 50 30 ADEARO O/N=C1/CCCC[C@H]1[NH+]1CCCC1 100389056 169314001 /nfs/dbraw/zinc/31/40/01/169314001.db2.gz JSTVMSJJYIKISG-QLWWJYNRSA-N 1 0 182.267 1.855 50 30 ADEARO O/N=C1\CCCC[C@H]1[NH+]1CCCC1 12879532 169314422 /nfs/dbraw/zinc/31/44/22/169314422.db2.gz JSTVMSJJYIKISG-OYVNLZQHSA-N 1 0 182.267 1.855 50 30 in-vitro ADEARO O/N=C1/C=CC=C2C=[NH+]C=C[C@@H]21 97757564 169314440 /nfs/dbraw/zinc/31/44/40/169314440.db2.gz KYGAVXLDFAZMPU-HXFLENJLSA-N 1 0 160.176 1.527 50 30 ADEARO O/N=C1\CCCC[C@@H]1[NH+]1CCCC1 12879528 169314678 /nfs/dbraw/zinc/31/46/78/169314678.db2.gz JSTVMSJJYIKISG-SPQRFVMMSA-N 1 0 182.267 1.855 50 30 in-vitro ADEARO O/N=C1\CC[N@H+](Cc2ccccc2)C1 4578276 169315430 /nfs/dbraw/zinc/31/54/30/169315430.db2.gz LFNQMUOLIMKYBH-VAWYXSNFSA-N 1 0 190.246 1.723 50 30 ADEARO O=C(C[n+]1ccccc1)c1ccccc1 3894741 169322553 /nfs/dbraw/zinc/32/25/53/169322553.db2.gz KUUXBQKORDCEFO-UHFFFAOYSA-N 1 0 198.245 1.857 50 30 ADEARO O=C(C[n+]1ccccc1)c1cccnc1 5716800 169322696 /nfs/dbraw/zinc/32/26/96/169322696.db2.gz LRJHETMMACSVJS-UHFFFAOYSA-N 1 0 199.233 1.252 50 30 ADEARO O=C(C[n+]1ccccc1)c1ccccn1 3610681 169322773 /nfs/dbraw/zinc/32/27/73/169322773.db2.gz XGEFZQBIQCLWNB-UHFFFAOYSA-N 1 0 199.233 1.252 50 30 ADEARO O=C(C[n+]1ccncc1)c1ccccc1 1595182 169322897 /nfs/dbraw/zinc/32/28/97/169322897.db2.gz FGNAMIHUQOYKRC-UHFFFAOYSA-N 1 0 199.233 1.252 50 30 ADEARO O=C(C[n+]1ccccc1)c1ccco1 3052067 169323285 /nfs/dbraw/zinc/32/32/85/169323285.db2.gz FYZLNQCMJYNHKK-UHFFFAOYSA-N 1 0 188.206 1.450 50 30 ADEARO O=C1C=C2C3CC[NH+](CC3)[C@H]2CC1 260946 169366417 /nfs/dbraw/zinc/36/64/17/169366417.db2.gz SCCPIHWOGKGCQS-NSHDSACASA-N 1 0 177.247 1.370 50 30 ADEARO O=C1C=CC=CC1=CN[n+]1ccccc1 15953035 169366754 /nfs/dbraw/zinc/36/67/54/169366754.db2.gz DJCZMDVKQMIRJS-UHFFFAOYSA-O 1 0 199.233 1.097 50 30 ADEARO O=C1C=C2C3CC[NH+](CC3)[C@@H]2CC1 260945 169367154 /nfs/dbraw/zinc/36/71/54/169367154.db2.gz SCCPIHWOGKGCQS-LLVKDONJSA-N 1 0 177.247 1.370 50 30 ADEARO CC[NH+](CC)CC(C)(C)C=O 1683617 171000421 /nfs/dbraw/zinc/00/04/21/171000421.db2.gz AAHIYAKUVPMLMX-UHFFFAOYSA-N 1 0 157.257 1.553 50 30 in-vitro ADEARO N#CCC[NH2+]C1CCCCC1 1769286 171002622 /nfs/dbraw/zinc/00/26/22/171002622.db2.gz OLUJYRYCQHJDKJ-UHFFFAOYSA-N 1 0 152.241 1.822 50 30 in-vitro ADEARO N#Cc1ccc2[nH]cc(CC[NH3+])c2c1 1853000 171003211 /nfs/dbraw/zinc/00/32/11/171003211.db2.gz NYEZIGVQPDFDQF-UHFFFAOYSA-N 1 0 185.230 1.541 50 30 ADEARO N#CCC[NH+]1CCCCC1 2032759 171004135 /nfs/dbraw/zinc/00/41/35/171004135.db2.gz YZICFVIUVMCCOC-UHFFFAOYSA-N 1 0 138.214 1.386 50 30 in-vitro ADEARO N#CCCC[NH+]1CCCC1 2242709 171004887 /nfs/dbraw/zinc/00/48/87/171004887.db2.gz OSDDDHPYSNZBPF-UHFFFAOYSA-N 1 0 138.214 1.386 50 30 in-vitro ADEARO N#CCC[NH2+]CCc1ccccc1 2380327 171005458 /nfs/dbraw/zinc/00/54/58/171005458.db2.gz LVHAIJJWSYXSLW-UHFFFAOYSA-N 1 0 174.247 1.732 50 30 in-vitro ADEARO CN(C)C(=[NH+]C(C)(C)C)N(C)C 2386896 171005687 /nfs/dbraw/zinc/00/56/87/171005687.db2.gz YQHJFPFNGVDEDT-UHFFFAOYSA-N 1 0 171.288 1.264 50 30 ADEARO CC#CC[NH2+]CC(C)C 2510455 171006367 /nfs/dbraw/zinc/00/63/67/171006367.db2.gz VXRAZZHIHSYSPL-UHFFFAOYSA-N 1 0 125.215 1.255 50 30 in-vitro ADEARO N#CCC[NH2+]C1CCCC1 2528052 171006798 /nfs/dbraw/zinc/00/67/98/171006798.db2.gz YHGZCPAPXDXHCY-UHFFFAOYSA-N 1 0 138.214 1.432 50 30 in-vitro ADEARO C=CCOC(=O)NCCCCC[NH3+] 2548481 171006860 /nfs/dbraw/zinc/00/68/60/171006860.db2.gz HSMIIEJPSZWRHP-UHFFFAOYSA-N 1 0 186.255 1.028 50 30 ADEARO C[N+](C)=C1CCCC1 2559175 171007371 /nfs/dbraw/zinc/00/73/71/171007371.db2.gz YEPSVGAYKROSEY-UHFFFAOYSA-N 1 0 112.196 1.274 50 30 ADEARO N#Cc1ccccc1CSCC[NH3+] 4206181 171010727 /nfs/dbraw/zinc/01/07/27/171010727.db2.gz ZGCYQMZFTBIZNA-UHFFFAOYSA-N 1 0 192.287 1.750 50 30 in-vitro ADEARO CCn1c[n+](CC#N)c2ccccc21 4083425 171011157 /nfs/dbraw/zinc/01/11/57/171011157.db2.gz YSHQUWQHPZXJMA-UHFFFAOYSA-N 1 0 186.238 1.472 50 30 ADEARO C[S+](C)CC(=O)c1ccccc1 4255647 171011811 /nfs/dbraw/zinc/01/18/11/171011811.db2.gz JTNDNBUJMQNEGL-UHFFFAOYSA-N 1 0 181.280 1.747 50 30 in-vitro ADEARO C[N@@H+]1CC/C(=N\O)[C@H]2CCCC[C@@H]21 6658026 171020301 /nfs/dbraw/zinc/02/03/01/171020301.db2.gz VLFXIXTWZUYHAF-IFJCYVTQSA-N 1 0 182.267 1.711 50 30 ADEARO C[N@@H+]1CC/C(=N\O)[C@@H]2CCCC[C@@H]21 6658027 171020461 /nfs/dbraw/zinc/02/04/61/171020461.db2.gz VLFXIXTWZUYHAF-YZKIGLJMSA-N 1 0 182.267 1.711 50 30 ADEARO c1csc(CNC2=[NH+]CCS2)c1 8514695 171021264 /nfs/dbraw/zinc/02/12/64/171021264.db2.gz GCBVXRLGGRNSHB-UHFFFAOYSA-N 1 0 198.316 1.941 50 30 ADEARO C=CCCC(C)(C)C[NH3+] 36466087 171023222 /nfs/dbraw/zinc/02/32/22/171023222.db2.gz PPLTYXVBNYYDSB-UHFFFAOYSA-N 1 0 127.231 1.938 50 30 in-vitro ADEARO C[NH+](C)CCOc1ccccc1C#N 11863532 171024480 /nfs/dbraw/zinc/02/44/80/171024480.db2.gz DFZYVQTZWFEMTN-UHFFFAOYSA-N 1 0 190.246 1.499 50 30 in-vitro ADEARO C[NH+](C)CCOc1cccc(C#N)c1 11950166 171024800 /nfs/dbraw/zinc/02/48/00/171024800.db2.gz OOORMPRSIIQSGG-UHFFFAOYSA-N 1 0 190.246 1.499 50 30 in-vitro ADEARO C#CC[N@H+]1C[C@H](C)/C(=N/O)C[C@@H]1C 13118927 171026183 /nfs/dbraw/zinc/02/61/83/171026183.db2.gz FZDDAQVLCVGNHV-IYORNCFKSA-N 1 0 180.251 1.180 50 30 ADEARO C#CC[N@H+]1C[C@H](C)/C(=N/O)C[C@H]1C 13118926 171026531 /nfs/dbraw/zinc/02/65/31/171026531.db2.gz FZDDAQVLCVGNHV-LLSMPOEESA-N 1 0 180.251 1.180 50 30 ADEARO C[S+]1CCCC1 13515423 171027423 /nfs/dbraw/zinc/02/74/23/171027423.db2.gz NIYIFNMUTJSOMJ-UHFFFAOYSA-N 1 0 103.210 1.028 50 30 ADEARO N#Cc1ccccc1CC[NH3+] 16697690 171030232 /nfs/dbraw/zinc/03/02/32/171030232.db2.gz KXTMEODRUCUIJI-UHFFFAOYSA-N 1 0 146.193 1.059 50 30 in-vitro ADEARO N#Cc1ccc2c(c1)[C@@H]([NH3+])CCO2 16082994 171030464 /nfs/dbraw/zinc/03/04/64/171030464.db2.gz CJCVXXBBYAULKR-VIFPVBQESA-N 1 0 174.203 1.341 50 30 ADEARO N#Cc1ccccc1C[NH3+] 19505600 171034061 /nfs/dbraw/zinc/03/40/61/171034061.db2.gz IQKCOMKWSLYAHJ-UHFFFAOYSA-N 1 0 132.166 1.017 50 30 in-vitro ADEARO N#CC1(N2CC[NH2+]CC2)CCCCC1 19803366 171035694 /nfs/dbraw/zinc/03/56/94/171035694.db2.gz COPVGSODXBYSPF-UHFFFAOYSA-N 1 0 193.294 1.118 50 30 in-vitro ADEARO N#CCCCC[NH+]1CCOCC1 20232259 171037667 /nfs/dbraw/zinc/03/76/67/171037667.db2.gz WTUXHXRBJCBHNP-UHFFFAOYSA-N 1 0 168.240 1.012 50 30 ADEARO C[NH+]1CCC(S)CC1 20283359 171038889 /nfs/dbraw/zinc/03/88/89/171038889.db2.gz TXVSXWOWWHALFQ-UHFFFAOYSA-N 1 0 131.244 1.010 50 30 in-vitro ADEARO SCC[NH+]1CCCC1 20437218 171039677 /nfs/dbraw/zinc/03/96/77/171039677.db2.gz FJOXVWJOCNVDDI-UHFFFAOYSA-N 1 0 131.244 1.012 50 30 in-vitro ADEARO C#CC[N@H+]1C[C@@H](C)/C(=N/O)C[C@@H]1C 20790842 171040299 /nfs/dbraw/zinc/04/02/99/171040299.db2.gz FZDDAQVLCVGNHV-KKKOKTMOSA-N 1 0 180.251 1.180 50 30 ADEARO C#CC[N@H+]1C[C@@H](C)/C(=N/O)C[C@H]1C 20790838 171040352 /nfs/dbraw/zinc/04/03/52/171040352.db2.gz FZDDAQVLCVGNHV-CMDNNSEDSA-N 1 0 180.251 1.180 50 30 ADEARO N#Cc1c(F)cccc1NCC[NH3+] 21949992 171040942 /nfs/dbraw/zinc/04/09/42/171040942.db2.gz ZGLTZZUTNSSTSX-UHFFFAOYSA-N 1 0 179.198 1.068 50 30 ADEARO CCCCCCCC[NH2+]CCN 22027805 171042251 /nfs/dbraw/zinc/04/22/51/171042251.db2.gz UTPUPJKKYXJFPX-UHFFFAOYSA-N 1 0 172.316 1.895 50 30 in-vitro ADEARO N#Cc1ccccc1CSC(N)=[NH2+] 27986569 171046325 /nfs/dbraw/zinc/04/63/25/171046325.db2.gz YAHINWSRTLILGF-UHFFFAOYSA-N 1 0 191.259 1.685 50 30 in-vitro ADEARO CC(C)(C)[N@@H+]1C[C@@H]2CC[C@H](C1)C2=NO 32628291 171050569 /nfs/dbraw/zinc/05/05/69/171050569.db2.gz HHZMWBABTWDQKD-DTORHVGOSA-N 1 0 196.294 1.957 50 30 ADEARO N#Cc1ccc(OCCC[NH3+])cc1 34211402 171054040 /nfs/dbraw/zinc/05/40/40/171054040.db2.gz GGQULJYGPHOTSA-UHFFFAOYSA-N 1 0 176.219 1.286 50 30 ADEARO N#CCC[NH2+]CC1CCC1 34653376 171057161 /nfs/dbraw/zinc/05/71/61/171057161.db2.gz SARFCDTUMALQJM-UHFFFAOYSA-N 1 0 138.214 1.290 50 30 in-vitro ADEARO N#CCCC[n+]1ccccc1 34874667 171057668 /nfs/dbraw/zinc/05/76/68/171057668.db2.gz OAIDEDAQMFMQNC-UHFFFAOYSA-N 1 0 147.201 1.278 50 30 ADEARO N#Cc1ccc([C@@H]2C[NH2+]CCO2)cc1 36965081 171062345 /nfs/dbraw/zinc/06/23/45/171062345.db2.gz LKHDQLQIHUGGIF-NSHDSACASA-N 1 0 188.230 1.219 50 30 ADEARO N#Cc1ccc([C@H]2C[NH2+]CCO2)cc1 36965082 171062430 /nfs/dbraw/zinc/06/24/30/171062430.db2.gz LKHDQLQIHUGGIF-LLVKDONJSA-N 1 0 188.230 1.219 50 30 ADEARO N#CCC[NH2+]CC1CCCC1 37252005 171063190 /nfs/dbraw/zinc/06/31/90/171063190.db2.gz XETQOWSGSNAIMF-UHFFFAOYSA-N 1 0 152.241 1.680 50 30 in-vitro ADEARO N#CC12CCC([NH3+])(CC1)CC2 39048517 171071086 /nfs/dbraw/zinc/07/10/86/171071086.db2.gz PZVBMICXEFMWCO-UHFFFAOYSA-N 1 0 150.225 1.562 50 30 ADEARO N#Cc1ccc2[nH+]ccc(N)c2c1 49582011 171094673 /nfs/dbraw/zinc/09/46/73/171094673.db2.gz ANDGDEKVTJNURV-UHFFFAOYSA-N 1 0 169.187 1.689 50 30 ADEARO N#Cc1ccccc1OCCC[NH3+] 50888577 171096938 /nfs/dbraw/zinc/09/69/38/171096938.db2.gz QQVAZWABKCUECQ-UHFFFAOYSA-N 1 0 176.219 1.286 50 30 in-vitro ADEARO Cc1ccccc1NC(=[NH2+])NC1CC1 52069805 171097893 /nfs/dbraw/zinc/09/78/93/171097893.db2.gz KSBYLWLYIAHLKJ-UHFFFAOYSA-N 1 0 189.262 1.884 50 30 ADEARO N#Cc1c(F)cccc1-n1ccnc1 62567385 171102826 /nfs/dbraw/zinc/10/28/26/171102826.db2.gz IMMJWVSNWXACOA-UHFFFAOYSA-N 1 0 187.177 1.883 50 30 ADEARO C#C[C@@H](C)[NH2+]C1CCCCC1 63772499 171104507 /nfs/dbraw/zinc/10/45/07/171104507.db2.gz RJUDENKDQFXMGK-SECBINFHSA-N 1 0 151.253 1.930 50 30 ADEARO C#CC[NH+]1CCCCC1 31771708 171104534 /nfs/dbraw/zinc/10/45/34/171104534.db2.gz LQSQLFOKTMSBEC-UHFFFAOYSA-N 1 0 123.199 1.106 50 30 in-vitro ADEARO C[NH+]1CCC(OCCC#N)CC1 66324405 171104775 /nfs/dbraw/zinc/10/47/75/171104775.db2.gz IFHVVMKRLUAJSS-UHFFFAOYSA-N 1 0 168.240 1.011 50 30 ADEARO N#Cc1ccc2[nH]c3c(c2c1)C[C@H]([NH3+])C3 66339715 171104979 /nfs/dbraw/zinc/10/49/79/171104979.db2.gz UGVXXDSOHKIRJX-QMMMGPOBSA-N 1 0 197.241 1.465 50 30 ADEARO N#Cc1ccc2[nH]c3c(c2c1)C[C@@H]([NH3+])C3 66339709 171105009 /nfs/dbraw/zinc/10/50/09/171105009.db2.gz UGVXXDSOHKIRJX-MRVPVSSYSA-N 1 0 197.241 1.465 50 30 ADEARO C=CCCCCC[NH2+]C 68577240 171105164 /nfs/dbraw/zinc/10/51/64/171105164.db2.gz RHYADGCARWUNMC-UHFFFAOYSA-N 1 0 127.231 1.952 50 30 in-vitro ADEARO N#Cc1cccc(-c2c[nH]c(C[NH3+])n2)c1 69637446 171105927 /nfs/dbraw/zinc/10/59/27/171105927.db2.gz KCHJCXOGAUWIMR-UHFFFAOYSA-N 1 0 198.229 1.407 50 30 in-vitro ADEARO CCC1(C#N)CC[NH2+]CC1 72362061 171110940 /nfs/dbraw/zinc/11/09/40/171110940.db2.gz RDTAATZMSHBUDM-UHFFFAOYSA-N 1 0 138.214 1.290 50 30 ADEARO N#Cc1c(F)cc(C[NH3+])cc1F 75927813 171115754 /nfs/dbraw/zinc/11/57/54/171115754.db2.gz BJXFKAAHNWGWCF-UHFFFAOYSA-N 1 0 168.146 1.295 50 30 ADEARO N#CC1(C[NH3+])CCCCC1 82631472 171123428 /nfs/dbraw/zinc/12/34/28/171123428.db2.gz ZFXSRXFFVQUSJG-UHFFFAOYSA-N 1 0 138.214 1.419 50 30 in-vitro ADEARO N#CC1(c2ccccn2)CC[NH2+]CC1 82879725 171127157 /nfs/dbraw/zinc/12/71/57/171127157.db2.gz VXQVGWZSCZUOKK-UHFFFAOYSA-N 1 0 187.246 1.226 50 30 in-vitro ADEARO N#CCC1([NH3+])CCCC1 84327144 171131877 /nfs/dbraw/zinc/13/18/77/171131877.db2.gz KMZIDSDDZXMWPC-UHFFFAOYSA-N 1 0 124.187 1.172 50 30 in-vitro ADEARO C[NH+]1CCC2(C=CC(=O)CC2)CC1 91365514 171134771 /nfs/dbraw/zinc/13/47/71/171134771.db2.gz DOIYXJBXKCODGG-UHFFFAOYSA-N 1 0 179.263 1.618 50 30 ADEARO C#CC[NH+]1CCCCCC1 95939081 171140961 /nfs/dbraw/zinc/14/09/61/171140961.db2.gz ZGDDMEFVIIIJBM-UHFFFAOYSA-N 1 0 137.226 1.496 50 30 in-vitro ADEARO C[n+]1cc(C#N)c2ccccc2c1 96191849 171141443 /nfs/dbraw/zinc/14/14/43/171141443.db2.gz LAUUIKITJRCYRH-UHFFFAOYSA-N 1 0 169.207 1.536 50 30 ADEARO C[N@@H+]1CC/C(=N\O)[C@H]2CCCC[C@H]21 102252035 171146503 /nfs/dbraw/zinc/14/65/03/171146503.db2.gz VLFXIXTWZUYHAF-RVEZSWRPSA-N 1 0 182.267 1.711 50 30 ADEARO CCCCCCCC[NH2+]CC(N)=O 101371077 171163068 /nfs/dbraw/zinc/16/30/68/171163068.db2.gz BKCWSIQDMQGRQU-UHFFFAOYSA-N 1 0 186.299 1.422 50 30 ADEARO C=CCOC(=O)C[n+]1cccc(C)c1 3106399 171163349 /nfs/dbraw/zinc/16/33/49/171163349.db2.gz VDTUZBBTKARIDE-UHFFFAOYSA-N 1 0 192.238 1.012 50 30 ADEARO N#CC1(C[NH3+])CCCC1 82637673 171173557 /nfs/dbraw/zinc/17/35/57/171173557.db2.gz IYTBULKZSACADZ-UHFFFAOYSA-N 1 0 124.187 1.029 50 30 ADEARO C#Cc1ccccc1C[NH3+] 39048991 171177013 /nfs/dbraw/zinc/17/70/13/171177013.db2.gz CJYSAKUWUWOCIE-UHFFFAOYSA-N 1 0 131.178 1.127 50 30 ADEARO C[N@@H+]1CC/C(=N\O)[C@@H]2CCCC[C@H]21 216060738 171181235 /nfs/dbraw/zinc/18/12/35/171181235.db2.gz VLFXIXTWZUYHAF-AQBGMCSDSA-N 1 0 182.267 1.711 50 30 ADEARO CC#CC[NH2+]CCCC 4298706 171188264 /nfs/dbraw/zinc/18/82/64/171188264.db2.gz YIDPHGUGBHLNNM-UHFFFAOYSA-N 1 0 125.215 1.399 50 30 ADEARO C#C[C@@H]([NH3+])Cc1ccccc1 39250339 171188837 /nfs/dbraw/zinc/18/88/37/171188837.db2.gz NWWUPXXMVARFJI-SNVBAGLBSA-N 1 0 145.205 1.190 50 30 ADEARO C=CCCC(C)(C)[NH3+] 39193559 171189003 /nfs/dbraw/zinc/18/90/03/171189003.db2.gz FFYKEHZJIQVGBC-UHFFFAOYSA-N 1 0 113.204 1.690 50 30 in-vitro ADEARO C#CCOCC[C@H]1CCC[NH2+]C1 42771662 171189267 /nfs/dbraw/zinc/18/92/67/171189267.db2.gz ALAFTLGJBJIPOW-SNVBAGLBSA-N 1 0 167.252 1.026 50 30 ADEARO C#CCOCCC1CC[NH2+]CC1 42771655 171189337 /nfs/dbraw/zinc/18/93/37/171189337.db2.gz QMTJAVZJWKSMKG-UHFFFAOYSA-N 1 0 167.252 1.026 50 30 in-vitro ADEARO C#CCOCC[C@H]1CCCC[NH2+]1 42771670 171189505 /nfs/dbraw/zinc/18/95/05/171189505.db2.gz CEZFXERKSUPXTB-SNVBAGLBSA-N 1 0 167.252 1.168 50 30 ADEARO C#CCOCC[C@@H]1CCCC[NH2+]1 42771666 171189542 /nfs/dbraw/zinc/18/95/42/171189542.db2.gz CEZFXERKSUPXTB-JTQLQIEISA-N 1 0 167.252 1.168 50 30 ADEARO C=C(C[NH3+])c1nc2ccccc2[nH]1 43830112 171189674 /nfs/dbraw/zinc/18/96/74/171189674.db2.gz JGMPQFICHFUWSK-UHFFFAOYSA-N 1 0 173.219 1.535 50 30 ADEARO C#CC[NH+]1CCC(OCC)CC1 41664077 171189771 /nfs/dbraw/zinc/18/97/71/171189771.db2.gz FROIAFWVTDIVPU-UHFFFAOYSA-N 1 0 167.252 1.121 50 30 ADEARO C#CCOCC[C@@H]1CCC[NH2+]C1 42771659 171189796 /nfs/dbraw/zinc/18/97/96/171189796.db2.gz ALAFTLGJBJIPOW-JTQLQIEISA-N 1 0 167.252 1.026 50 30 ADEARO N#Cc1sccc1N1CC[NH2+]CC1 334163894 171190080 /nfs/dbraw/zinc/19/00/80/171190080.db2.gz VJLJOSLVLVVDHU-UHFFFAOYSA-N 1 0 193.275 1.029 50 30 ADEARO C=CCCCCC[NH3+] 44367579 171190109 /nfs/dbraw/zinc/19/01/09/171190109.db2.gz PDSKWUZFFRWRCD-UHFFFAOYSA-N 1 0 113.204 1.692 50 30 in-vitro ADEARO C#CCC[NH2+]C1CCCC1 70204341 171194794 /nfs/dbraw/zinc/19/47/94/171194794.db2.gz PIHCXWOMBHKEMH-UHFFFAOYSA-N 1 0 137.226 1.542 50 30 in-vitro ADEARO C#CCC[NH+](CC)CC 70159602 171194859 /nfs/dbraw/zinc/19/48/59/171194859.db2.gz CGSBVEHGUHCRCB-UHFFFAOYSA-N 1 0 125.215 1.352 50 30 in-vitro ADEARO C#Cc1cccc2nccn12 72265830 171194874 /nfs/dbraw/zinc/19/48/74/171194874.db2.gz VNHBYKHXBCYPBJ-UHFFFAOYSA-N 1 0 142.161 1.316 50 30 in-vitro ADEARO C#CCC[NH+]1CCCC1 70159427 171195025 /nfs/dbraw/zinc/19/50/25/171195025.db2.gz WFEOGMWEZOBOAI-UHFFFAOYSA-N 1 0 123.199 1.106 50 30 ADEARO C=CCOC(=O)[C@@H]([NH3+])[C@@H](C)CC 55168614 171195396 /nfs/dbraw/zinc/19/53/96/171195396.db2.gz UWOMPLIRJRVJDT-YUMQZZPRSA-N 1 0 171.240 1.089 50 30 in-vitro ADEARO C=CCCC(=O)NC[C@H]1CC[N@@H+](C)C1 65495666 171199179 /nfs/dbraw/zinc/19/91/79/171199179.db2.gz QVYAVUQGLFKDKO-SNVBAGLBSA-N 1 0 196.294 1.021 50 30 ADEARO C=CCCC(=O)NC[C@@H]1CC[N@@H+](C)C1 65495672 171199235 /nfs/dbraw/zinc/19/92/35/171199235.db2.gz QVYAVUQGLFKDKO-JTQLQIEISA-N 1 0 196.294 1.021 50 30 ADEARO C=CC#C[C@@]1(O)C[C@H](C)[N@@H+](C)C[C@H]1C 4693667 171204554 /nfs/dbraw/zinc/20/45/54/171204554.db2.gz HERPIZXRZSGXDN-GRYCIOLGSA-N 1 0 193.290 1.267 50 30 ADEARO C=CC#C[C@]1(O)C[C@@H](C)[N@@H+](C)C[C@H]1C 4693668 171204560 /nfs/dbraw/zinc/20/45/60/171204560.db2.gz HERPIZXRZSGXDN-UTUOFQBUSA-N 1 0 193.290 1.267 50 30 ADEARO C=CC#C[C@]1(O)C[C@H](C)[N@@H+](C)C[C@H]1C 4693669 171204659 /nfs/dbraw/zinc/20/46/59/171204659.db2.gz HERPIZXRZSGXDN-WOPDTQHZSA-N 1 0 193.290 1.267 50 30 ADEARO C=CC#C[C@@]1(O)C[C@@H](C)[N@@H+](C)C[C@H]1C 4693665 171205006 /nfs/dbraw/zinc/20/50/06/171205006.db2.gz HERPIZXRZSGXDN-IJLUTSLNSA-N 1 0 193.290 1.267 50 30 ADEARO CC(=O)O[C@@H](C)C#CC[NH+]1CCCC1 5005286 171205084 /nfs/dbraw/zinc/20/50/84/171205084.db2.gz GLNOMJGBOBMJEL-JTQLQIEISA-N 1 0 195.262 1.037 50 30 ADEARO C=CC#C[C@]1(O)C[C@H](C)[N@@H+](C)C[C@@H]1C 13135547 171205734 /nfs/dbraw/zinc/20/57/34/171205734.db2.gz HERPIZXRZSGXDN-SRVKXCTJSA-N 1 0 193.290 1.267 50 30 ADEARO C=CC#C[C@]1(O)C[C@@H](C)[N@@H+](C)C[C@@H]1C 13135546 171206673 /nfs/dbraw/zinc/20/66/73/171206673.db2.gz HERPIZXRZSGXDN-TUAOUCFPSA-N 1 0 193.290 1.267 50 30 ADEARO C[N+](C)(C)c1cccc(C(=O)NO)c1 398545 171206681 /nfs/dbraw/zinc/20/66/81/171206681.db2.gz FLXBPUBPQPEGFH-UHFFFAOYSA-O 1 0 195.242 1.002 50 30 ADEARO C=C(C[NH3+])c1ccccc1 13508279 171206691 /nfs/dbraw/zinc/20/66/91/171206691.db2.gz OWCNPQKNIWRGLI-UHFFFAOYSA-N 1 0 133.194 1.659 50 30 in-vitro ADEARO C#CCC[NH+]1CCCCC1 13838065 171207039 /nfs/dbraw/zinc/20/70/39/171207039.db2.gz QUZHDOSFNAEDGG-UHFFFAOYSA-N 1 0 137.226 1.496 50 30 in-vitro ADEARO C=C(C)C#CC[N@@H+](CCO)C(C)C 1710096 171207149 /nfs/dbraw/zinc/20/71/49/171207149.db2.gz WDHLKXMYGUVBDC-UHFFFAOYSA-N 1 0 181.279 1.269 50 30 ADEARO C=C[C@@](C)([NH3+])CC 2043933 171208021 /nfs/dbraw/zinc/20/80/21/171208021.db2.gz XPCLPRGWHXAORE-ZCFIWIBFSA-N 1 0 99.177 1.300 50 30 ADEARO C=CCCCC[NH3+] 2392139 171208110 /nfs/dbraw/zinc/20/81/10/171208110.db2.gz FICBXRYQMBKLJJ-UHFFFAOYSA-N 1 0 99.177 1.301 50 30 in-vitro ADEARO CC#CCNCc1ccco1 1823751 171208289 /nfs/dbraw/zinc/20/82/89/171208289.db2.gz FDSMZPGOONNAFI-UHFFFAOYSA-N 1 0 149.193 1.393 50 30 ADEARO C#CC[N@@H+]1[C@@H](C)CCC[C@H]1C 19706642 171211173 /nfs/dbraw/zinc/21/11/73/171211173.db2.gz DPJZDPSCRBSNAT-AOOOYVTPSA-N 1 0 151.253 1.883 50 30 ADEARO C#CC[NH+]1[C@@H](C)CCC[C@@H]1C 19706645 171211198 /nfs/dbraw/zinc/21/11/98/171211198.db2.gz DPJZDPSCRBSNAT-UWVGGRQHSA-N 1 0 151.253 1.883 50 30 ADEARO CCCC#CCN1CC[NH+](C)CC1 19848660 171211335 /nfs/dbraw/zinc/21/13/35/171211335.db2.gz IMZPZFJITPTSHG-UHFFFAOYSA-N 1 0 180.295 1.037 50 30 ADEARO C=C(C)C#CC[NH+](CC)CC 19798162 171211421 /nfs/dbraw/zinc/21/14/21/171211421.db2.gz CKUVOEXGECEACZ-UHFFFAOYSA-N 1 0 151.253 1.908 50 30 ADEARO CC#CC[NH2+]Cc1ccccc1 19316019 171211496 /nfs/dbraw/zinc/21/14/96/171211496.db2.gz BHHGWNJOOFCIGJ-UHFFFAOYSA-N 1 0 159.232 1.800 50 30 ADEARO C#CC[NH+]1[C@H](C)CCC[C@H]1C 19706640 171211527 /nfs/dbraw/zinc/21/15/27/171211527.db2.gz DPJZDPSCRBSNAT-NXEZZACHSA-N 1 0 151.253 1.883 50 30 ADEARO C#C[C@@H](C[NH+]1CCCC1)N1CCCC1 22579177 171212015 /nfs/dbraw/zinc/21/20/15/171212015.db2.gz JBZKIJYLGDRJHZ-LBPRGKRZSA-N 1 0 192.306 1.180 50 30 ADEARO C#CCC[NH2+]C(C)(C)C 34143740 171212738 /nfs/dbraw/zinc/21/27/38/171212738.db2.gz LWVYOMKPGFFZIY-UHFFFAOYSA-N 1 0 125.215 1.398 50 30 ADEARO CN1CCOC1=[NH+]c1ccccc1 257355646 171220509 /nfs/dbraw/zinc/22/05/09/171220509.db2.gz BVOCRNXSHAYCCX-UHFFFAOYSA-N 1 0 176.219 1.636 50 30 ADEARO C#C[C@@H]([NH3+])C1CCCCC1 83255209 171222591 /nfs/dbraw/zinc/22/25/91/171222591.db2.gz XIEIQEFDSYPLQZ-SECBINFHSA-N 1 0 137.226 1.527 50 30 in-vitro ADEARO C=CC#C[C@]1(O)C[C@H](C)[NH2+][C@@H](C)[C@@H]1C 238515114 344810084 /nfs/dbraw/zinc/81/00/84/344810084.db2.gz LUXZSJCHMZHLSG-BJDJZHNGSA-N 1 0 193.290 1.313 50 30 ADEARO N#Cc1ccc([C@H]([NH3+])CF)cc1 139541975 268214766 /nfs/dbraw/zinc/21/47/66/268214766.db2.gz JNAFVZMXBWYJBK-SECBINFHSA-N 1 0 164.183 1.528 50 30 ADEARO C#[N+]c1ccc(C#N)c(C(=O)OC)c1 498045773 269982485 /nfs/dbraw/zinc/98/24/85/269982485.db2.gz AOWULNBVVDJURW-UHFFFAOYSA-N 1 0 186.170 1.896 50 30 ADEARO O=CC1CC[NH+](CC2CC2)CC1 54238933 325603207 /nfs/dbraw/zinc/60/32/07/325603207.db2.gz OPTAOGCMXISGFK-UHFFFAOYSA-N 1 0 167.252 1.307 50 30 ADEARO C[NH2+]CCc1ccc(C#N)cc1 82954720 325607847 /nfs/dbraw/zinc/60/78/47/325607847.db2.gz HVQQKHKVUWPZKL-UHFFFAOYSA-N 1 0 160.220 1.320 50 30 ADEARO C=CC[C@@H]1CC[NH2+]C1 134978550 325623133 /nfs/dbraw/zinc/62/31/33/325623133.db2.gz HYYFEXHSYGQYTE-SSDOTTSWSA-N 1 0 111.188 1.172 50 30 ADEARO C=CC[C@H]1CC[NH2+]C1 134978569 325623140 /nfs/dbraw/zinc/62/31/40/325623140.db2.gz HYYFEXHSYGQYTE-ZETCQYMHSA-N 1 0 111.188 1.172 50 30 ADEARO C=CCCC(=O)[C@H]1CCC[NH2+]1 159690285 325625146 /nfs/dbraw/zinc/62/51/46/325625146.db2.gz CZIHPUDLMCICSK-MRVPVSSYSA-N 1 0 153.225 1.274 50 30 ADEARO N#CCCCCNC1=[NH+]CCCCN1 521396959 325645058 /nfs/dbraw/zinc/64/50/58/325645058.db2.gz UGHRZRFZJVEAPF-UHFFFAOYSA-N 1 0 194.282 1.009 50 30 ADEARO CCCCCCC[NH3+] 1577152 342948537 /nfs/dbraw/zinc/94/85/37/342948537.db2.gz WJYIASZWHGOTOU-UHFFFAOYSA-N 1 0 115.220 1.916 50 30 in-vitro ADEARO CC1(C)CC(=NO)CC(C)(C)[NH2+]1 39941 342924593 /nfs/dbraw/zinc/92/45/93/342924593.db2.gz FFUVOHCLAIYVTL-UHFFFAOYSA-N 1 0 170.256 1.757 50 30 in-vitro ADEARO N#CC1(c2ccccc2)CC[NH2+]CC1 155176 342929023 /nfs/dbraw/zinc/92/90/23/342929023.db2.gz DMCVVFIWYIKAEJ-UHFFFAOYSA-N 1 0 186.258 1.831 50 30 in-vitro ADEARO CC(=O)/C=C/c1cccc[n+]1C 160325 342930221 /nfs/dbraw/zinc/93/02/21/342930221.db2.gz HWQQCPXVLSMEIQ-VOTSOKGWSA-N 1 0 162.212 1.113 50 30 ADEARO C#CC[n+]1cccc2cc(O)ccc21 270705 342932526 /nfs/dbraw/zinc/93/25/26/342932526.db2.gz JNDJOLWSNRHIHI-UHFFFAOYSA-O 1 0 184.218 1.466 50 30 ADEARO CC[C@](C)(O)C#CC[NH+]1CCCCC1 296347 342932952 /nfs/dbraw/zinc/93/29/52/342932952.db2.gz HMZOQGZJOUNSBR-LBPRGKRZSA-N 1 0 195.306 1.637 50 30 ADEARO C[NH+](C)CCOc1ccc(C#N)cc1 346289 342934733 /nfs/dbraw/zinc/93/47/33/342934733.db2.gz DTYDLVIYHGGCOG-UHFFFAOYSA-N 1 0 190.246 1.499 50 30 in-vitro ADEARO C[NH+](C)Cc1ccc(C#N)cc1 346211 342934773 /nfs/dbraw/zinc/93/47/73/342934773.db2.gz QCSOEUMGZOKXPJ-UHFFFAOYSA-N 1 0 160.220 1.620 50 30 in-vitro ADEARO N#Cc1ccc2[nH+]c(N)[nH]c2c1 378380 342935103 /nfs/dbraw/zinc/93/51/03/342935103.db2.gz PNMKRBOIMTZVLQ-UHFFFAOYSA-N 1 0 158.164 1.017 50 30 ADEARO SC[NH+]1CCCCC1 393134 342936799 /nfs/dbraw/zinc/93/67/99/342936799.db2.gz ZPFUEPANZHAEIO-UHFFFAOYSA-N 1 0 131.244 1.360 50 30 ADEARO C[n+]1cc(C#N)cc2ccccc21 405071 342938794 /nfs/dbraw/zinc/93/87/94/342938794.db2.gz CEFUKHDODNXWNC-UHFFFAOYSA-N 1 0 169.207 1.536 50 30 ADEARO C[n+]1ccc(C#N)c2ccccc21 405024 342938999 /nfs/dbraw/zinc/93/89/99/342938999.db2.gz BDKBQZVEUSUFHT-UHFFFAOYSA-N 1 0 169.207 1.536 50 30 ADEARO CC(=O)/C=C/c1ccc[n+](C)c1 436761 342939709 /nfs/dbraw/zinc/93/97/09/342939709.db2.gz SLXXTAXRRFQJGN-AATRIKPKSA-N 1 0 162.212 1.113 50 30 ADEARO Cc1[nH]c2ccc(C#N)cc2c1CC[NH3+] 1235020 342943664 /nfs/dbraw/zinc/94/36/64/342943664.db2.gz BHBPLYYWOXKDTI-UHFFFAOYSA-N 1 0 199.257 1.849 50 30 in-vitro ADEARO C[NH+](C)CC#Cc1ccccc1 1252167 342944002 /nfs/dbraw/zinc/94/40/02/342944002.db2.gz ARDFJWBFPXYFMH-UHFFFAOYSA-N 1 0 159.232 1.600 50 30 ADEARO CC1=CC(=O)CN(C(C)(C)C)C1 1296211 342944058 /nfs/dbraw/zinc/94/40/58/342944058.db2.gz KNERKISJHYBTQY-UHFFFAOYSA-N 1 0 167.252 1.616 50 30 ADEARO Cn1cc[n+](-c2ccccc2C#N)c1 1402353 342944798 /nfs/dbraw/zinc/94/47/98/342944798.db2.gz NOEHSHZPYPFQFV-UHFFFAOYSA-N 1 0 184.222 1.173 50 30 ADEARO N#CCCCCC[NH3+] 1555568 342947074 /nfs/dbraw/zinc/94/70/74/342947074.db2.gz KBMSFJFLSXLIDJ-UHFFFAOYSA-N 1 0 112.176 1.029 50 30 in-vitro ADEARO N#CCCCC[NH+]1CCCC1 1627101 342952948 /nfs/dbraw/zinc/95/29/48/342952948.db2.gz VZTHTEUIDBTOLX-UHFFFAOYSA-N 1 0 152.241 1.776 50 30 ADEARO CCCCCCCCNC(N)=[NH2+] 1652272 342954396 /nfs/dbraw/zinc/95/43/96/342954396.db2.gz XPYXSZDENRDLKD-UHFFFAOYSA-N 1 0 171.288 1.830 50 30 ADEARO CCCC[NH2+]CCC#N 1672465 342956507 /nfs/dbraw/zinc/95/65/07/342956507.db2.gz FPGVMJDQNJEAJM-UHFFFAOYSA-N 1 0 126.203 1.290 50 30 in-vitro ADEARO CC(C)(C)C(=O)C[n+]1ccccc1 1673055 342956796 /nfs/dbraw/zinc/95/67/96/342956796.db2.gz RRXFMJVNPWVSEY-UHFFFAOYSA-N 1 0 178.255 1.589 50 30 ADEARO N#CCCC[NH+]1CCCCC1 1698610 342960001 /nfs/dbraw/zinc/96/00/01/342960001.db2.gz CVROVTGNNDIZNS-UHFFFAOYSA-N 1 0 152.241 1.776 50 30 ADEARO N#CCC[NH+]1CCCCCC1 1699081 342960014 /nfs/dbraw/zinc/96/00/14/342960014.db2.gz GDQLRKPUJAWNNP-UHFFFAOYSA-N 1 0 152.241 1.776 50 30 ADEARO CN(C)/[NH+]=C/c1ccc(N(C)C)cc1 1716190 342961555 /nfs/dbraw/zinc/96/15/55/342961555.db2.gz XTVVMOVNQMTDBQ-FMIVXFBMSA-N 1 0 191.278 1.648 50 30 ADEARO C[C@H]1CCC[C@H](C)[NH+]1CC#CCO 2268433 342971153 /nfs/dbraw/zinc/97/11/53/342971153.db2.gz YBWMZMSJTOAEPD-QWRGUYRKSA-N 1 0 181.279 1.245 50 30 ADEARO C[C@H]1CCC[C@@H](C)[N@@H+]1CC#CCO 2268431 342971208 /nfs/dbraw/zinc/97/12/08/342971208.db2.gz YBWMZMSJTOAEPD-PHIMTYICSA-N 1 0 181.279 1.245 50 30 ADEARO CCCC[NH+](CC#CCO)CCCC 2289127 342971289 /nfs/dbraw/zinc/97/12/89/342971289.db2.gz WKUAPSBJRDQIMK-UHFFFAOYSA-N 1 0 197.322 1.884 50 30 ADEARO CCC[NH+](CC#CCO)CCC 2273681 342971433 /nfs/dbraw/zinc/97/14/33/342971433.db2.gz UUIXGSJVFOSOLI-UHFFFAOYSA-N 1 0 169.268 1.104 50 30 ADEARO CCCCC[NH2+]CCC#N 2545183 342975827 /nfs/dbraw/zinc/97/58/27/342975827.db2.gz USJGCZUFFGVFMY-UHFFFAOYSA-N 1 0 140.230 1.680 50 30 ADEARO CNC(=[NH+]C)c1ccccc1 2552397 342976094 /nfs/dbraw/zinc/97/60/94/342976094.db2.gz LNWZWTFWTFMNQD-UHFFFAOYSA-N 1 0 148.209 1.282 50 30 ADEARO C[C@H]1CCCC[N@@H+]1CCC#N 2556810 342976225 /nfs/dbraw/zinc/97/62/25/342976225.db2.gz SJFHISLGBSSBQE-VIFPVBQESA-N 1 0 152.241 1.774 50 30 in-vitro ADEARO Cc1ccc(CNC2=[NH+]CCC2)n1C 2659772 342979690 /nfs/dbraw/zinc/97/96/90/342979690.db2.gz MZZLBICDNDBLQQ-UHFFFAOYSA-N 1 0 191.278 1.615 50 30 ADEARO CC[NH+](CC)CC#CC(C)(C)O 2931322 342979807 /nfs/dbraw/zinc/97/98/07/342979807.db2.gz UITKNHVNSHJCJY-UHFFFAOYSA-N 1 0 169.268 1.103 50 30 ADEARO CC[NH+](CC)CC#CCCOC(C)=O 2901197 342980075 /nfs/dbraw/zinc/98/00/75/342980075.db2.gz GCBVQMSPQCGGCE-UHFFFAOYSA-N 1 0 197.278 1.285 50 30 ADEARO CC(C)OCCC[NH2+]CCC#N 3384219 342982515 /nfs/dbraw/zinc/98/25/15/342982515.db2.gz MCDNEVMYDZRGNX-UHFFFAOYSA-N 1 0 170.256 1.305 50 30 ADEARO C[N@@H+]1[C@H]2CC[C@@H]1CC(=NO)C2 4027113 342986527 /nfs/dbraw/zinc/98/65/27/342986527.db2.gz QOAKBKOUXFNSEM-OCAPTIKFSA-N 1 0 154.213 1.073 50 30 ADEARO CNC(=[NH+]C)c1ccc(OC)cc1 4014180 342986589 /nfs/dbraw/zinc/98/65/89/342986589.db2.gz ACKKPAWOEVUWKY-UHFFFAOYSA-N 1 0 178.235 1.291 50 30 ADEARO CN(C)/C=[NH+]/c1ccc2c(c1)OCO2 4159500 342988202 /nfs/dbraw/zinc/98/82/02/342988202.db2.gz GXVCKGMMZBZUJR-IZZDOVSWSA-N 1 0 192.218 1.637 50 30 ADEARO CN(C)/C=[NH+]/C(C)(C)C 4529384 342992594 /nfs/dbraw/zinc/99/25/94/342992594.db2.gz PHNRCFCIKPZSFS-SOFGYWHQSA-N 1 0 128.219 1.375 50 30 in-vitro ADEARO C[C@H]1C[N@H+](C)[C@H](C)C/C1=N/O 4737233 342994450 /nfs/dbraw/zinc/99/44/50/342994450.db2.gz ONKISBIHPDPWJL-KNJDTQEKSA-N 1 0 156.229 1.177 50 30 ADEARO C[C@H]1C[N@H+](C)[C@@H](C)C/C1=N/O 4737234 342994518 /nfs/dbraw/zinc/99/45/18/342994518.db2.gz ONKISBIHPDPWJL-CMQPYUFFSA-N 1 0 156.229 1.177 50 30 ADEARO C[C@H]1C/C(=N/O)[C@H](C)C[N@@H+]1C 4737232 342994629 /nfs/dbraw/zinc/99/46/29/342994629.db2.gz ONKISBIHPDPWJL-PNZIDKJXSA-N 1 0 156.229 1.177 50 30 ADEARO C[NH+](C)CCCCC#N 4783822 342995329 /nfs/dbraw/zinc/99/53/29/342995329.db2.gz XUNJHMIOVRBSAV-UHFFFAOYSA-N 1 0 126.203 1.242 50 30 ADEARO CC[S+](CC)CC 4773357 342995402 /nfs/dbraw/zinc/99/54/02/342995402.db2.gz WCZKTXKOKMXREO-UHFFFAOYSA-N 1 0 119.253 1.664 50 30 ADEARO C[NH+](C)Cc1cccc(C#N)c1 4825381 342996199 /nfs/dbraw/zinc/99/61/99/342996199.db2.gz CWBMFVGIEVNOTQ-UHFFFAOYSA-N 1 0 160.220 1.620 50 30 ADEARO C[NH+](C)CC#C[C@H](O)[C@@H]1CC=CCC1 4844568 342996501 /nfs/dbraw/zinc/99/65/01/342996501.db2.gz LQOFAMKWWQUNHA-NEPJUHHUSA-N 1 0 193.290 1.269 50 30 ADEARO C[NH+](C)CC#C[C@@H](O)[C@H]1CC=CCC1 4844567 342996537 /nfs/dbraw/zinc/99/65/37/342996537.db2.gz LQOFAMKWWQUNHA-NWDGAFQWSA-N 1 0 193.290 1.269 50 30 ADEARO C[NH+](C)CC#C[C@H](O)[C@H]1CC=CCC1 4844566 342996584 /nfs/dbraw/zinc/99/65/84/342996584.db2.gz LQOFAMKWWQUNHA-RYUDHWBXSA-N 1 0 193.290 1.269 50 30 ADEARO C[NH+](C)CC#C[C@@H](O)[C@@H]1CC=CCC1 4844569 342996622 /nfs/dbraw/zinc/99/66/22/342996622.db2.gz LQOFAMKWWQUNHA-VXGBXAGGSA-N 1 0 193.290 1.269 50 30 ADEARO C[NH+](C)CC/C(=N\O)c1ccccc1 4996995 342997732 /nfs/dbraw/zinc/99/77/32/342997732.db2.gz AUKXQJSFWYBVFB-VAWYXSNFSA-N 1 0 192.262 1.817 50 30 ADEARO CC1CC[NH+](C[C@@H]2CO2)CC1 5066493 342998593 /nfs/dbraw/zinc/99/85/93/342998593.db2.gz ZXECTFQQKBDZQX-SECBINFHSA-N 1 0 155.241 1.117 50 30 in-vitro ADEARO CC1CC[NH+](C[C@H]2CO2)CC1 5066497 342998645 /nfs/dbraw/zinc/99/86/45/342998645.db2.gz ZXECTFQQKBDZQX-VIFPVBQESA-N 1 0 155.241 1.117 50 30 in-vitro ADEARO CCN/C(=[NH+]\CC)SCC#N 7787359 343017667 /nfs/dbraw/zinc/01/76/67/343017667.db2.gz LHNSSSOJXGPCOV-UHFFFAOYSA-N 1 0 171.269 1.229 50 30 ADEARO C[N+](C)(C)N=C1CCCC1 8299269 343018252 /nfs/dbraw/zinc/01/82/52/343018252.db2.gz IVXVPUQJXBOJCW-UHFFFAOYSA-N 1 0 141.238 1.623 50 30 ADEARO C[NH2+]CC#Cc1ccccc1 8376898 343018255 /nfs/dbraw/zinc/01/82/55/343018255.db2.gz HXHNCCXRHHKYJM-UHFFFAOYSA-N 1 0 145.205 1.258 50 30 ADEARO C[NH+]1CCC(C#N)(N2CCCC2)CC1 11728781 343023983 /nfs/dbraw/zinc/02/39/83/343023983.db2.gz MXFFGOWVPWSZSL-UHFFFAOYSA-N 1 0 193.294 1.070 50 30 ADEARO C[NH+](C)CC1(C=O)CCCC1 12359683 343029403 /nfs/dbraw/zinc/02/94/03/343029403.db2.gz NEHVBXDPRDUMRT-UHFFFAOYSA-N 1 0 155.241 1.307 50 30 in-vitro ADEARO C[NH+](C)CC/C(=N/O)c1ccccc1 12398021 343030206 /nfs/dbraw/zinc/03/02/06/343030206.db2.gz AUKXQJSFWYBVFB-QXMHVHEDSA-N 1 0 192.262 1.817 50 30 ADEARO C[C@H]1C[N@H+](C)[C@@H](C)C/C1=N\O 12410305 343030830 /nfs/dbraw/zinc/03/08/30/343030830.db2.gz ONKISBIHPDPWJL-UNGAXTPMSA-N 1 0 156.229 1.177 50 30 ADEARO C[C@H]1C[N@H+](C)[C@H](C)C/C1=N\O 12410304 343030961 /nfs/dbraw/zinc/03/09/61/343030961.db2.gz ONKISBIHPDPWJL-DXOPJGFUSA-N 1 0 156.229 1.177 50 30 ADEARO C[C@H]1CCC[N@H+](CC(C)(C)C=O)C1 13536088 343035643 /nfs/dbraw/zinc/03/56/43/343035643.db2.gz FSRFAKPGOMNYNQ-JTQLQIEISA-N 1 0 183.295 1.943 50 30 ADEARO C[C@H](O)C#CC[NH+]1[C@@H](C)CCC[C@@H]1C 13756736 343037489 /nfs/dbraw/zinc/03/74/89/343037489.db2.gz OJLCSTOZJSMUKT-SRVKXCTJSA-N 1 0 195.306 1.634 50 30 ADEARO C[C@H](O)C#CC[N@@H+]1[C@@H](C)CCC[C@H]1C 13756737 343037524 /nfs/dbraw/zinc/03/75/24/343037524.db2.gz OJLCSTOZJSMUKT-TUAOUCFPSA-N 1 0 195.306 1.634 50 30 ADEARO CN(C)/C=[NH+]/c1ccc2nonc2c1 18097465 343047976 /nfs/dbraw/zinc/04/79/76/343047976.db2.gz BJGYYUDLLLYSCJ-UXBLZVDNSA-N 1 0 190.206 1.444 50 30 ADEARO CC(C)[NH+]1CCC(C=O)CC1 19090831 343050123 /nfs/dbraw/zinc/05/01/23/343050123.db2.gz NQCIDPPGMMMYBU-UHFFFAOYSA-N 1 0 155.241 1.306 50 30 ADEARO C[N@@H+](Cc1ccccc1)C[C@@H]1CO1 19262901 343052507 /nfs/dbraw/zinc/05/25/07/343052507.db2.gz CXGKOQYNBRYUFC-LLVKDONJSA-N 1 0 177.247 1.517 50 30 in-vitro ADEARO C[N@@H+](Cc1ccccc1)C[C@H]1CO1 19262903 343052685 /nfs/dbraw/zinc/05/26/85/343052685.db2.gz CXGKOQYNBRYUFC-NSHDSACASA-N 1 0 177.247 1.517 50 30 in-vitro ADEARO C[C@H]1CCC[N@H+](CCC#N)C1 19436980 343055155 /nfs/dbraw/zinc/05/51/55/343055155.db2.gz KBANWNXYQXXJGX-VIFPVBQESA-N 1 0 152.241 1.632 50 30 ADEARO CC1CC[NH+](CCC/C(N)=N/O)CC1 19473804 343055440 /nfs/dbraw/zinc/05/54/40/343055440.db2.gz VLUDAIUIUQFXCX-UHFFFAOYSA-N 1 0 199.298 1.245 50 30 in-vitro ADEARO C[C@H]1C[C@@H](C)C[N@H+](CCC#N)C1 19507529 343056493 /nfs/dbraw/zinc/05/64/93/343056493.db2.gz IQEZHJBCMSTCAW-AOOOYVTPSA-N 1 0 166.268 1.878 50 30 ADEARO CC(C)[N@H+](C)CCC#N 19506520 343056498 /nfs/dbraw/zinc/05/64/98/343056498.db2.gz KLRXOQGSWRYLJJ-UHFFFAOYSA-N 1 0 126.203 1.240 50 30 ADEARO C[C@H](O)C[NH2+]CC#Cc1ccccc1 19691026 343058701 /nfs/dbraw/zinc/05/87/01/343058701.db2.gz WASDIJSXKKBPIQ-NSHDSACASA-N 1 0 189.258 1.009 50 30 ADEARO CC[C@H](C)[NH2+]CCC#N 19736856 343059596 /nfs/dbraw/zinc/05/95/96/343059596.db2.gz RZEBBRPGHWEYBX-ZETCQYMHSA-N 1 0 126.203 1.288 50 30 in-vitro ADEARO CN(C)C=C(C=[N+](C)C)C(F)(F)F 19795288 343060399 /nfs/dbraw/zinc/06/03/99/343060399.db2.gz MUKQAPOSFYDZBX-UHFFFAOYSA-N 1 0 195.208 1.337 50 30 ADEARO C[C@H]([NH2+]CCC#N)C1CC1 20199628 343068932 /nfs/dbraw/zinc/06/89/32/343068932.db2.gz WYVAIYVIESPXOI-ZETCQYMHSA-N 1 0 138.214 1.288 50 30 in-vitro ADEARO CCC(CC)C[NH2+]CCC#N 20199464 343069099 /nfs/dbraw/zinc/06/90/99/343069099.db2.gz JUMZVQOZMJFHKA-UHFFFAOYSA-N 1 0 154.257 1.926 50 30 in-vitro ADEARO C[NH2+]CCOc1ccccc1C#N 20524927 343074286 /nfs/dbraw/zinc/07/42/86/343074286.db2.gz VGIGDXMPHKGACG-UHFFFAOYSA-N 1 0 176.219 1.156 50 30 in-vitro ADEARO C[C@H]([NH3+])c1cccc(C#N)c1 21297715 343075281 /nfs/dbraw/zinc/07/52/81/343075281.db2.gz UTDRNGQVIRUPOC-ZETCQYMHSA-N 1 0 146.193 1.578 50 30 in-vitro ADEARO CCCCCCCN1CC[NH2+]CC1 22028945 343077685 /nfs/dbraw/zinc/07/76/85/343077685.db2.gz GFFSNSPNXPELQE-UHFFFAOYSA-N 1 0 184.327 1.862 50 30 in-vitro ADEARO CC[NH+](CC)CC#C[C@@](C)(O)C1CC1 22109343 343078689 /nfs/dbraw/zinc/07/86/89/343078689.db2.gz VYOCJBBBCAELID-GFCCVEGCSA-N 1 0 195.306 1.493 50 30 ADEARO CC[NH+](CC)CC#C[C@](C)(O)C1CC1 22109348 343078989 /nfs/dbraw/zinc/07/89/89/343078989.db2.gz VYOCJBBBCAELID-LBPRGKRZSA-N 1 0 195.306 1.493 50 30 ADEARO C[C@H]([NH3+])c1ccc(C#N)cc1 22178568 343080326 /nfs/dbraw/zinc/08/03/26/343080326.db2.gz CANLULJYEHSQFU-ZETCQYMHSA-N 1 0 146.193 1.578 50 30 in-vitro ADEARO C#CC[NH+](C(C)C)C(C)C 31623912 343093655 /nfs/dbraw/zinc/09/36/55/343093655.db2.gz CSLRZHQRINOOLB-UHFFFAOYSA-N 1 0 139.242 1.738 50 30 ADEARO CN(C)/C=[NH+]/Cc1ccccc1 32161508 343099042 /nfs/dbraw/zinc/09/90/42/343099042.db2.gz MDCPTIJLAHIMEY-PKNBQFBNSA-N 1 0 162.236 1.777 50 30 ADEARO C#C[C@@H]([NH3+])c1ccccc1 32501211 343102095 /nfs/dbraw/zinc/10/20/95/343102095.db2.gz WTZFFHKYDKHUSG-SECBINFHSA-N 1 0 131.178 1.320 50 30 in-vitro ADEARO C[C@H]1[NH2+]CCn2c(C#N)ccc21 32626996 343102669 /nfs/dbraw/zinc/10/26/69/343102669.db2.gz PSZHEDMAZKKNDT-SSDOTTSWSA-N 1 0 161.208 1.024 50 30 in-vitro ADEARO CC1(C)CC(N)(C#N)CC(C)(C)[NH2+]1 33943698 343107655 /nfs/dbraw/zinc/10/76/55/343107655.db2.gz TUQXWQZFCWHWQR-UHFFFAOYSA-N 1 0 181.283 1.148 50 30 ADEARO C=CC#C[C@]1(O)C[C@H](C)[NH2+][C@@H](C)[C@H]1C 34133374 343111713 /nfs/dbraw/zinc/11/17/13/343111713.db2.gz LUXZSJCHMZHLSG-USZNOCQGSA-N 1 0 193.290 1.313 50 30 ADEARO CCC(C)(C)[NH2+]CCC#N 34959902 343126642 /nfs/dbraw/zinc/12/66/42/343126642.db2.gz IDQFWKMIYGRCAB-UHFFFAOYSA-N 1 0 140.230 1.678 50 30 in-vitro ADEARO C[C@H]([NH3+])c1ccc(OCC#N)cc1 35229601 343130123 /nfs/dbraw/zinc/13/01/23/343130123.db2.gz BMMCEAKEUPJLOD-QMMMGPOBSA-N 1 0 176.219 1.609 50 30 ADEARO C[NH+]1CCC(CC#N)CC1 39078436 343196674 /nfs/dbraw/zinc/19/66/74/343196674.db2.gz DMJIGGBWHGOSQX-UHFFFAOYSA-N 1 0 138.214 1.242 50 30 ADEARO C[NH+](C)/C=C/c1ccncc1C#N 39233033 343207114 /nfs/dbraw/zinc/20/71/14/343207114.db2.gz VLYFSWYHMLCYCY-GQCTYLIASA-N 1 0 173.219 1.486 50 30 ADEARO CC[C@@H]([NH3+])c1cccc(C#N)c1 39952144 343214444 /nfs/dbraw/zinc/21/44/44/343214444.db2.gz ZZYQHXDJIYSGKO-SNVBAGLBSA-N 1 0 160.220 1.968 50 30 ADEARO C=CC[N@@H+](C)Cc1ccco1 41392403 343234424 /nfs/dbraw/zinc/23/44/24/343234424.db2.gz SWCNKXHWOFFXIP-UHFFFAOYSA-N 1 0 151.209 1.897 50 30 ADEARO CC[C@H](C#N)Oc1cccc(C[NH3+])c1 43538649 343254620 /nfs/dbraw/zinc/25/46/20/343254620.db2.gz HLESDPLRBHAWSJ-SNVBAGLBSA-N 1 0 190.246 1.826 50 30 in-vitro ADEARO C[C@H](CC#N)[NH+]1CCCCC1 48208874 343273687 /nfs/dbraw/zinc/27/36/87/343273687.db2.gz ARZHGISVFNEUQS-SECBINFHSA-N 1 0 152.241 1.774 50 30 in-vitro ADEARO C[NH+](C)C[C@](C)(C=O)c1ccccc1 51176209 343289567 /nfs/dbraw/zinc/28/95/67/343289567.db2.gz HSKJNRGHOGGECE-GFCCVEGCSA-N 1 0 191.274 1.705 50 30 ADEARO C[NH+](C)C[C@@](C)(C=O)c1ccccc1 51176211 343289584 /nfs/dbraw/zinc/28/95/84/343289584.db2.gz HSKJNRGHOGGECE-LBPRGKRZSA-N 1 0 191.274 1.705 50 30 ADEARO CC#CC[NH2+]Cc1cccc(C)n1 51663781 343290758 /nfs/dbraw/zinc/29/07/58/343290758.db2.gz AWXKELKLQHQERR-UHFFFAOYSA-N 1 0 174.247 1.503 50 30 in-vitro ADEARO C[NH2+]CCOCc1ccc(C#N)cc1 51841652 343294594 /nfs/dbraw/zinc/29/45/94/343294594.db2.gz DTGAYBIGQMKQTD-UHFFFAOYSA-N 1 0 190.246 1.294 50 30 in-vitro ADEARO NC(=[NH2+])Nc1ccc(F)cc1Cl 52091835 343299923 /nfs/dbraw/zinc/29/99/23/343299923.db2.gz BPFSGJBVAQEZMR-UHFFFAOYSA-N 1 0 187.605 1.384 50 30 in-vitro ADEARO O=CC1CC[NH+](C2CCCC2)CC1 54239036 343320389 /nfs/dbraw/zinc/32/03/89/343320389.db2.gz AQKNDQKLLTZYSX-UHFFFAOYSA-N 1 0 181.279 1.840 50 30 ADEARO CCCCCCC[NH2+]CCC(N)=O 59325156 343344064 /nfs/dbraw/zinc/34/40/64/343344064.db2.gz UAYQLUXAVMTLAJ-UHFFFAOYSA-N 1 0 186.299 1.422 50 30 ADEARO COCCNC(=[NH2+])SCC(C)C 60943064 343354704 /nfs/dbraw/zinc/35/47/04/343354704.db2.gz KPCLIBAMTRIJSE-UHFFFAOYSA-N 1 0 190.312 1.337 50 30 ADEARO CCC[NH+]1CCC(C/C(N)=N/O)CC1 67425345 343410746 /nfs/dbraw/zinc/41/07/46/343410746.db2.gz TYYJOJLGJFSJMB-UHFFFAOYSA-N 1 0 199.298 1.245 50 30 ADEARO C#CC(C)(C)[NH2+]C(C)C 69678670 343432304 /nfs/dbraw/zinc/43/23/04/343432304.db2.gz IEKVAVZDQVUJGK-UHFFFAOYSA-N 1 0 125.215 1.396 50 30 ADEARO CC(C)([NH3+])C#Cc1ccccc1 69678620 343432395 /nfs/dbraw/zinc/43/23/95/343432395.db2.gz FWOGTLLXSBECKL-UHFFFAOYSA-N 1 0 159.232 1.775 50 30 in-vitro ADEARO C#CCC[NH+]1CCC(C)CC1 70159447 343475742 /nfs/dbraw/zinc/47/57/42/343475742.db2.gz SFGZPATYHDMDNZ-UHFFFAOYSA-N 1 0 151.253 1.742 50 30 ADEARO C#CC[NH2+]Cc1ncccc1C 70908682 343541610 /nfs/dbraw/zinc/54/16/10/343541610.db2.gz OQTNRTFSKLGCOO-UHFFFAOYSA-N 1 0 160.220 1.113 50 30 ADEARO CC[C@@]1(C#N)CCC[NH2+]C1 72362055 343569712 /nfs/dbraw/zinc/56/97/12/343569712.db2.gz NSIVBFUOXLJYCT-QMMMGPOBSA-N 1 0 138.214 1.290 50 30 in-vitro ADEARO CC[C@]1(C#N)CCC[NH2+]C1 72362054 343569824 /nfs/dbraw/zinc/56/98/24/343569824.db2.gz NSIVBFUOXLJYCT-MRVPVSSYSA-N 1 0 138.214 1.290 50 30 in-vitro ADEARO CCc1nc(C)c([C@@H](C)C#N)[nH]1 79327540 343586725 /nfs/dbraw/zinc/58/67/25/343586725.db2.gz AJHFBIPDUISYDU-LURJTMIESA-N 1 0 163.224 1.908 50 30 ADEARO CCc1nc(C)c([C@H](C)C#N)[nH]1 79327543 343586811 /nfs/dbraw/zinc/58/68/11/343586811.db2.gz AJHFBIPDUISYDU-ZCFIWIBFSA-N 1 0 163.224 1.908 50 30 ADEARO C[NH2+]CCc1cccc(C#N)c1 82954718 343615710 /nfs/dbraw/zinc/61/57/10/343615710.db2.gz MIMZPXDBQQTGSE-UHFFFAOYSA-N 1 0 160.220 1.320 50 30 ADEARO N#Cc1cccc(N[C@H]2CC[NH2+]C2)c1 86724794 343653952 /nfs/dbraw/zinc/65/39/52/343653952.db2.gz FXQNFRQRCQUFOE-NSHDSACASA-N 1 0 187.246 1.332 50 30 ADEARO N#Cc1cccc(N[C@@H]2CC[NH2+]C2)c1 86724791 343654047 /nfs/dbraw/zinc/65/40/47/343654047.db2.gz FXQNFRQRCQUFOE-LLVKDONJSA-N 1 0 187.246 1.332 50 30 ADEARO N#Cc1ccc(C[NH2+]CCF)cc1 87774807 343664031 /nfs/dbraw/zinc/66/40/31/343664031.db2.gz KKRBDHJODLGNOU-UHFFFAOYSA-N 1 0 178.210 1.617 50 30 ADEARO C[C@H]([NH3+])c1ccc(C#N)cc1F 88189415 343669062 /nfs/dbraw/zinc/66/90/62/343669062.db2.gz YNSAMDYSPOHAQE-LURJTMIESA-N 1 0 164.183 1.717 50 30 in-vitro ADEARO CN(C)/C=[NH+]/c1ccc(N)cc1C#N 91692929 343677910 /nfs/dbraw/zinc/67/79/10/343677910.db2.gz MMBZSLGGGORGSQ-NTUHNPAUSA-N 1 0 188.234 1.362 50 30 in-vitro ADEARO CC1(C)C[NH2+]Cc2cccc(C#N)c21 91365925 343678039 /nfs/dbraw/zinc/67/80/39/343678039.db2.gz NXLYCHGSVCJTRX-UHFFFAOYSA-N 1 0 186.258 1.939 50 30 ADEARO CC1(C)C[NH2+]Cc2ccc(C#N)cc21 91365926 343678109 /nfs/dbraw/zinc/67/81/09/343678109.db2.gz JKKXNROQYWHIKN-UHFFFAOYSA-N 1 0 186.258 1.939 50 30 ADEARO CC1(C)C[NH2+]Cc2c(C#N)cccc21 91365928 343678183 /nfs/dbraw/zinc/67/81/83/343678183.db2.gz HDWYBTIBSACTLF-UHFFFAOYSA-N 1 0 186.258 1.939 50 30 ADEARO Cc1cc([C@H](C)[NH3+])ccc1C#N 95347871 343683168 /nfs/dbraw/zinc/68/31/68/343683168.db2.gz YMRJNHRMERBWPG-QMMMGPOBSA-N 1 0 160.220 1.886 50 30 ADEARO CC(C)(C)OC(=O)[C@]1(C)CCC[N+]1=O 95628445 343684365 /nfs/dbraw/zinc/68/43/65/343684365.db2.gz MDMUYJRRYYXDLZ-JTQLQIEISA-N 1 0 199.250 1.462 50 30 in-vitro ADEARO CC(C)(C)OC(=O)[C@@]1(C)CCC[N+]1=O 95628444 343684338 /nfs/dbraw/zinc/68/43/38/343684338.db2.gz MDMUYJRRYYXDLZ-SNVBAGLBSA-N 1 0 199.250 1.462 50 30 in-vitro ADEARO CC1(C)[NH2+]CCC[C@@H]1C#N 95698512 343685562 /nfs/dbraw/zinc/68/55/62/343685562.db2.gz YFAHROZGWJCZPN-SSDOTTSWSA-N 1 0 138.214 1.288 50 30 in-vitro ADEARO CCC[NH+](CC#CC(C)(C)O)CCC 96026893 343692099 /nfs/dbraw/zinc/69/20/99/343692099.db2.gz NDJQCVKMWWOHLV-UHFFFAOYSA-N 1 0 197.322 1.883 50 30 ADEARO [NH3+][C@@]12CCc3ccccc3C1=CC(=O)C2 96027470 343692771 /nfs/dbraw/zinc/69/27/71/343692771.db2.gz BNMUJVSNLIBMMZ-CYBMUJFWSA-N 1 0 199.253 1.687 50 30 ADEARO [NH3+][C@]12CCc3ccccc3C1=CC(=O)C2 96027471 343692943 /nfs/dbraw/zinc/69/29/43/343692943.db2.gz BNMUJVSNLIBMMZ-ZDUSSCGKSA-N 1 0 199.253 1.687 50 30 ADEARO CN(C)/C=[NH+]\c1ccc2nonc2c1 96834718 343701167 /nfs/dbraw/zinc/70/11/67/343701167.db2.gz BJGYYUDLLLYSCJ-POHAHGRESA-N 1 0 190.206 1.444 50 30 ADEARO N#Cc1cc(F)c(C[NH3+])c(F)c1 98201797 343707151 /nfs/dbraw/zinc/70/71/51/343707151.db2.gz GJJOHACEMLNFRG-UHFFFAOYSA-N 1 0 168.146 1.295 50 30 ADEARO CC[C@H](C)[NH2+]C(C)(C)/C=N/O 100148894 343711716 /nfs/dbraw/zinc/71/17/16/343711716.db2.gz BZCFKVJWQYCRTK-QCCBYXMRSA-N 1 0 158.245 1.613 50 30 ADEARO C[N@@H+]1[C@H]2CC[C@@H]1C[C@H](S)C2 100135125 343711719 /nfs/dbraw/zinc/71/17/19/343711719.db2.gz APDHNEFQCYRUFX-JIGDXULJSA-N 1 0 157.282 1.541 50 30 in-vitro ADEARO CCCCCCC[NH2+]CCCO 100579251 343718917 /nfs/dbraw/zinc/71/89/17/343718917.db2.gz DTTWYONMEZWLBH-UHFFFAOYSA-N 1 0 173.300 1.929 50 30 in-vitro ADEARO CC1(C)[NH2+][C@]2(C)CC[C@H]1C/C2=N/O 105901764 343736999 /nfs/dbraw/zinc/73/69/99/343736999.db2.gz UKEQUTPQVQEKSZ-BUTJVDRMSA-N 1 0 182.267 1.757 50 30 ADEARO C[NH+](C)CCC/N=C/c1ccccn1 135707541 343966572 /nfs/dbraw/zinc/96/65/72/343966572.db2.gz FSLCMOHJUTZRFI-ZRDIBKRKSA-N 1 0 191.278 1.452 50 30 ADEARO C#CCCC[NH+]1CCC(=O)CC1 163113809 344219238 /nfs/dbraw/zinc/21/92/38/344219238.db2.gz PYEVJJWHQOMLIT-UHFFFAOYSA-N 1 0 165.236 1.065 50 30 ADEARO C[C@H]([NH3+])Cc1ccc(C#N)cc1 199547383 344361125 /nfs/dbraw/zinc/36/11/25/344361125.db2.gz PKSGLPYOQBUMQK-QMMMGPOBSA-N 1 0 160.220 1.448 50 30 ADEARO C=C1C[C@@H]2CC[C@H](C1)[NH2+]2 201505512 344365498 /nfs/dbraw/zinc/36/54/98/344365498.db2.gz MXQPENUGELTBFF-OCAPTIKFSA-N 1 0 123.199 1.457 50 30 ADEARO C#C[C@@H]([NH3+])CC1CCC1 232180728 344672910 /nfs/dbraw/zinc/67/29/10/344672910.db2.gz ODJNVFRRAHTFIC-MRVPVSSYSA-N 1 0 123.199 1.137 50 30 ADEARO C#C[C@H]([NH3+])CC1CCC1 232180730 344672928 /nfs/dbraw/zinc/67/29/28/344672928.db2.gz ODJNVFRRAHTFIC-QMMMGPOBSA-N 1 0 123.199 1.137 50 30 ADEARO C[C@H](O)C#CC[NH+]1[C@H](C)CCC[C@H]1C 239377988 344824502 /nfs/dbraw/zinc/82/45/02/344824502.db2.gz OJLCSTOZJSMUKT-UTUOFQBUSA-N 1 0 195.306 1.634 50 30 ADEARO ON=Cc1ccc(-n2ccnc2)cc1 252364086 344893840 /nfs/dbraw/zinc/89/38/40/344893840.db2.gz YFVQUIRFZRRYKD-UHFFFAOYSA-N 1 0 187.202 1.680 50 30 ADEARO C[N@+]12CCCC[C@@H]1[C@H](C#N)CCC2 252461247 344897983 /nfs/dbraw/zinc/89/79/83/344897983.db2.gz LPETYMAKMFRORA-DMDPSCGWSA-N 1 0 179.287 1.919 50 30 biogenic ADEARO C[N@+]12CCCC[C@H]1[C@H](C#N)CCC2 252537572 344900498 /nfs/dbraw/zinc/90/04/98/344900498.db2.gz LPETYMAKMFRORA-GMXVVIOVSA-N 1 0 179.287 1.919 50 30 ADEARO ON=C1CC[N@@H+]2CCCC[C@H]12 252504437 344900507 /nfs/dbraw/zinc/90/05/07/344900507.db2.gz BHCNDTJIZUCUSC-MRVPVSSYSA-N 1 0 154.213 1.075 50 30 ADEARO ON=C1CC[N@@H+]2CCCC[C@@H]12 252504438 344900879 /nfs/dbraw/zinc/90/08/79/344900879.db2.gz BHCNDTJIZUCUSC-QMMMGPOBSA-N 1 0 154.213 1.075 50 30 ADEARO C[N@H+]1CC=C(CCC#N)CC1 253475948 344934304 /nfs/dbraw/zinc/93/43/04/344934304.db2.gz ALRSNJTUMIUJGZ-UHFFFAOYSA-N 1 0 150.225 1.552 50 30 ADEARO N#CCc1cccc2c1CC[NH2+]C2 261259916 344955395 /nfs/dbraw/zinc/95/53/95/344955395.db2.gz DYHGUAKWNCFCBU-UHFFFAOYSA-N 1 0 172.231 1.398 50 30 ADEARO C#CC[NH+]1CCC(F)(F)CC1 306558152 345433852 /nfs/dbraw/zinc/43/38/52/345433852.db2.gz JZKUJBKFVLNMRV-UHFFFAOYSA-N 1 0 159.179 1.351 50 30 ADEARO C#C[C@@H]1CCCC[NH2+]C1 584883712 346752416 /nfs/dbraw/zinc/75/24/16/346752416.db2.gz LYESWDLOQAMKCT-MRVPVSSYSA-N 1 0 123.199 1.009 50 30 ADEARO C#C[C@H]1CCCC[NH2+]C1 584883713 346752201 /nfs/dbraw/zinc/75/22/01/346752201.db2.gz LYESWDLOQAMKCT-QMMMGPOBSA-N 1 0 123.199 1.009 50 30 ADEARO c1nncn1[NH+]=C1CCCCCC1 296530 351275576 /nfs/dbraw/zinc/27/55/76/351275576.db2.gz WUKLXKBMAFRNKC-UHFFFAOYSA-N 1 0 178.239 1.836 50 30 ADEARO c1nncn1[NH+]=C1CCCCC1 61067 351269089 /nfs/dbraw/zinc/26/90/89/351269089.db2.gz PUBYYEVWIPXRLM-UHFFFAOYSA-N 1 0 164.212 1.446 50 30 ADEARO CC(C)C[C@H]([NH3+])CS 403014 351279119 /nfs/dbraw/zinc/27/91/19/351279119.db2.gz GXEDNWSUKCJLLB-LURJTMIESA-N 1 0 133.260 1.290 50 30 in-vivo ADEARO C[C@@H]1CC(=O)[C@](C)(CCC#N)CN1C 2491032 351307064 /nfs/dbraw/zinc/30/70/64/351307064.db2.gz JLDXYVIMLUBETE-MWLCHTKSSA-N 1 0 194.278 1.590 50 30 ADEARO c1coc(CNC2=[NH+]CCC2)c1 2638294 351314418 /nfs/dbraw/zinc/31/44/18/351314418.db2.gz YIBQETDLKNIPMF-UHFFFAOYSA-N 1 0 164.208 1.562 50 30 ADEARO CC(C)C[NH2+]CCC#N 3290316 351318067 /nfs/dbraw/zinc/31/80/67/351318067.db2.gz BUEAACVLKZAVFX-UHFFFAOYSA-N 1 0 126.203 1.146 50 30 in-vitro ADEARO c1ccc(NC2=[NH+]CCCN2)cc1 3204587 351318518 /nfs/dbraw/zinc/31/85/18/351318518.db2.gz FNSOYACTNQMLCT-UHFFFAOYSA-N 1 0 175.235 1.257 50 30 ADEARO O=C[C@@H]1CC[N@H+](Cc2ccccc2)C1 4202969 351325788 /nfs/dbraw/zinc/32/57/88/351325788.db2.gz PAMPHILDHRTJLG-GFCCVEGCSA-N 1 0 189.258 1.707 50 30 ADEARO O=C[C@H]1CC[N@H+](Cc2ccccc2)C1 4202968 351325997 /nfs/dbraw/zinc/32/59/97/351325997.db2.gz PAMPHILDHRTJLG-LBPRGKRZSA-N 1 0 189.258 1.707 50 30 ADEARO C=CC[C@@]1(O)C[C@H](C)[N@@H+](C)C[C@H]1C 4343007 351327676 /nfs/dbraw/zinc/32/76/76/351327676.db2.gz HAYJMKCUHUHZDC-OUAUKWLOSA-N 1 0 183.295 1.654 50 30 ADEARO C=CC[C@]1(O)C[C@@H](C)[N@@H+](C)C[C@H]1C 4343008 351327930 /nfs/dbraw/zinc/32/79/30/351327930.db2.gz HAYJMKCUHUHZDC-MXWKQRLJSA-N 1 0 183.295 1.654 50 30 ADEARO C=CC[C@@]1(O)C[C@@H](C)[N@@H+](C)C[C@H]1C 4343005 351328187 /nfs/dbraw/zinc/32/81/87/351328187.db2.gz HAYJMKCUHUHZDC-GMTAPVOTSA-N 1 0 183.295 1.654 50 30 ADEARO C[C@@H]1C[N@H+](C)[C@H](C)C/C1=N/O 4737231 351332009 /nfs/dbraw/zinc/33/20/09/351332009.db2.gz ONKISBIHPDPWJL-UUBYVHIUSA-N 1 0 156.229 1.177 50 30 ADEARO c1ccc2c[n+](C[C@@H]3CO3)ccc2c1 4950533 351335552 /nfs/dbraw/zinc/33/55/52/351335552.db2.gz JDMSRQSNFYRTJG-GFCCVEGCSA-N 1 0 186.234 1.526 50 30 ADEARO c1ccc2c[n+](C[C@H]3CO3)ccc2c1 4950534 351335855 /nfs/dbraw/zinc/33/58/55/351335855.db2.gz JDMSRQSNFYRTJG-LBPRGKRZSA-N 1 0 186.234 1.526 50 30 ADEARO C#CC[NH2+]CCc1ccccc1 6854797 351353896 /nfs/dbraw/zinc/35/38/96/351353896.db2.gz LDYSJQKNEXGCPH-UHFFFAOYSA-N 1 0 159.232 1.452 50 30 ADEARO C#CC[NH2+]C1CCCC1 6854788 351354192 /nfs/dbraw/zinc/35/41/92/351354192.db2.gz MNWLDSWPEXCQQV-UHFFFAOYSA-N 1 0 123.199 1.152 50 30 in-vitro ADEARO C[C@@H]1C[N@H+](C)[C@H](C)C/C1=N\O 12410302 351365457 /nfs/dbraw/zinc/36/54/57/351365457.db2.gz ONKISBIHPDPWJL-GEWYRVSKSA-N 1 0 156.229 1.177 50 30 ADEARO ON=C1CC[NH+](C2CC2)CC1 12505233 351366158 /nfs/dbraw/zinc/36/61/58/351366158.db2.gz LDIGMNDPOPYOIW-UHFFFAOYSA-N 1 0 154.213 1.075 50 30 ADEARO CC(C)C[NH+]1CCC(=NO)CC1 12505381 351366527 /nfs/dbraw/zinc/36/65/27/351366527.db2.gz GSCDHMZCNQNCRJ-UHFFFAOYSA-N 1 0 170.256 1.568 50 30 ADEARO C=CC[N@H+]1C[C@H](C)/C(=N/O)C[C@@H]1C 13144286 351367385 /nfs/dbraw/zinc/36/73/85/351367385.db2.gz VTPHNNZBUNFVAD-IYORNCFKSA-N 1 0 182.267 1.733 50 30 ADEARO C=CC[N@H+]1C[C@H](C)/C(=N/O)C[C@H]1C 13144285 351367555 /nfs/dbraw/zinc/36/75/55/351367555.db2.gz VTPHNNZBUNFVAD-LLSMPOEESA-N 1 0 182.267 1.733 50 30 ADEARO C[C@@H]1CCCC[N@@H+]1CCC#N 19487819 351390917 /nfs/dbraw/zinc/39/09/17/351390917.db2.gz SJFHISLGBSSBQE-SECBINFHSA-N 1 0 152.241 1.774 50 30 in-vitro ADEARO C[C@@H]1C[C@@H](C)C[NH+](CCC#N)C1 19507527 351391497 /nfs/dbraw/zinc/39/14/97/351391497.db2.gz IQEZHJBCMSTCAW-NXEZZACHSA-N 1 0 166.268 1.878 50 30 ADEARO CC[C@@H](C)[NH2+]CCC#N 19736855 351394591 /nfs/dbraw/zinc/39/45/91/351394591.db2.gz RZEBBRPGHWEYBX-SSDOTTSWSA-N 1 0 126.203 1.288 50 30 in-vitro ADEARO CC(C)C[NH2+]CCCC#N 20036826 351400394 /nfs/dbraw/zinc/40/03/94/351400394.db2.gz MEMYCVIKKVOYTH-UHFFFAOYSA-N 1 0 140.230 1.536 50 30 ADEARO CC(C)CC[NH2+]CCC#N 20199470 351402406 /nfs/dbraw/zinc/40/24/06/351402406.db2.gz BHLQPHRYYFPHQJ-UHFFFAOYSA-N 1 0 140.230 1.536 50 30 in-vitro ADEARO c1ccc2c(c1)CC[N@@H+](C[C@H]1CO1)C2 22171967 351413473 /nfs/dbraw/zinc/41/34/73/351413473.db2.gz OBDIDGKANKNXDV-LBPRGKRZSA-N 1 0 189.258 1.444 50 30 in-vitro ADEARO c1ccc2c(c1)CC[N@@H+](C[C@@H]1CO1)C2 22171963 351413862 /nfs/dbraw/zinc/41/38/62/351413862.db2.gz OBDIDGKANKNXDV-GFCCVEGCSA-N 1 0 189.258 1.444 50 30 in-vitro ADEARO CC(C)=[NH+]C(C)C 31426676 351423465 /nfs/dbraw/zinc/42/34/65/351423465.db2.gz UCJOAMOXKLJGST-UHFFFAOYSA-N 1 0 99.177 1.876 50 30 ADEARO C=CCCCC[NH2+]C 31829553 351423500 /nfs/dbraw/zinc/42/35/00/351423500.db2.gz KKIMETYRXLWWSD-UHFFFAOYSA-N 1 0 113.204 1.562 50 30 in-vitro ADEARO C[C@@H]1[NH2+]CCn2c(C#N)ccc21 32626995 351429038 /nfs/dbraw/zinc/42/90/38/351429038.db2.gz PSZHEDMAZKKNDT-ZETCQYMHSA-N 1 0 161.208 1.024 50 30 in-vitro ADEARO c1ccc(C[N@@H+]2CC[C@@H]3O[C@@H]3C2)cc1 33944858 351433942 /nfs/dbraw/zinc/43/39/42/351433942.db2.gz JFKIYXNTBUQZJM-NWDGAFQWSA-N 1 0 189.258 1.660 50 30 ADEARO c1ccc(C[N@@H+]2CC[C@@]3(CO3)C2)cc1 38350597 351481316 /nfs/dbraw/zinc/48/13/16/351481316.db2.gz WRAHFEWSPIEFTP-LBPRGKRZSA-N 1 0 189.258 1.661 50 30 in-vitro ADEARO c1ccc(C[N@@H+]2CC[C@]3(CO3)C2)cc1 38350596 351481377 /nfs/dbraw/zinc/48/13/77/351481377.db2.gz WRAHFEWSPIEFTP-GFCCVEGCSA-N 1 0 189.258 1.661 50 30 in-vitro ADEARO CC[C@@H](C#N)Oc1cccc(C[NH3+])c1 43538648 351531233 /nfs/dbraw/zinc/53/12/33/351531233.db2.gz HLESDPLRBHAWSJ-JTQLQIEISA-N 1 0 190.246 1.826 50 30 in-vitro ADEARO CC(C)([NH3+])c1ccc(C#N)cc1 49582064 351547596 /nfs/dbraw/zinc/54/75/96/351547596.db2.gz OOSCSCBYFWCCDC-UHFFFAOYSA-N 1 0 160.220 1.752 50 30 ADEARO CC(C)C[NH+]1CCC(C=O)CC1 54238660 351571206 /nfs/dbraw/zinc/57/12/06/351571206.db2.gz YNUBRZVDSCYGLD-UHFFFAOYSA-N 1 0 169.268 1.553 50 30 ADEARO CC(C)C[N@@H+]1CC[C@H](C#N)C1 75108742 351624313 /nfs/dbraw/zinc/62/43/13/351624313.db2.gz YXKJVSMPXUNZLK-SECBINFHSA-N 1 0 152.241 1.488 50 30 in-vitro ADEARO CC(C)C[N@@H+]1CC[C@@H](C#N)C1 75108744 351624338 /nfs/dbraw/zinc/62/43/38/351624338.db2.gz YXKJVSMPXUNZLK-VIFPVBQESA-N 1 0 152.241 1.488 50 30 in-vitro ADEARO CC(C)([NH3+])c1cccc(C#N)n1 77028600 351626130 /nfs/dbraw/zinc/62/61/30/351626130.db2.gz BRZANLAQECUGLG-UHFFFAOYSA-N 1 0 161.208 1.147 50 30 ADEARO CC(C)([NH3+])CCC#N 84237192 351648828 /nfs/dbraw/zinc/64/88/28/351648828.db2.gz DTXRIRLJYYKKJN-UHFFFAOYSA-N 1 0 112.176 1.027 50 30 in-vitro ADEARO CC(C)([NH3+])c1cccc(C#N)c1 95761520 351673327 /nfs/dbraw/zinc/67/33/27/351673327.db2.gz JRTLISHRHVGYSU-UHFFFAOYSA-N 1 0 160.220 1.752 50 30 ADEARO C=CCCC(=O)[C@@H]1CCC[NH2+]1 137556787 351741840 /nfs/dbraw/zinc/74/18/40/351741840.db2.gz CZIHPUDLMCICSK-QMMMGPOBSA-N 1 0 153.225 1.274 50 30 ADEARO CC[C@@H](C)[NH2+]C(C)(C)/C=N/O 100148888 351691253 /nfs/dbraw/zinc/69/12/53/351691253.db2.gz BZCFKVJWQYCRTK-TUOMEMKJSA-N 1 0 158.245 1.613 50 30 ADEARO C=CC[C@H]1CCC[NH2+]C1 104630080 351714507 /nfs/dbraw/zinc/71/45/07/351714507.db2.gz DOVPSHLIYFKBPI-QMMMGPOBSA-N 1 0 125.215 1.562 50 30 in-vitro ADEARO C=CCC1([NH3+])CCCC1 114952199 351725151 /nfs/dbraw/zinc/72/51/51/351725151.db2.gz UAWDNHMOJKPGTJ-UHFFFAOYSA-N 1 0 125.215 1.834 50 30 ADEARO N#Cc1ccc([C@@H]([NH3+])CF)cc1 139542106 351744186 /nfs/dbraw/zinc/74/41/86/351744186.db2.gz JNAFVZMXBWYJBK-VIFPVBQESA-N 1 0 164.183 1.528 50 30 ADEARO C=CC(C)(C)CC[NH3+] 219895941 351791110 /nfs/dbraw/zinc/79/11/10/351791110.db2.gz MTFPAOSXBHFYGH-UHFFFAOYSA-N 1 0 113.204 1.547 50 30 ADEARO N#Cc1cccc([C@@H]([NH3+])CF)c1 238574701 351822678 /nfs/dbraw/zinc/82/26/78/351822678.db2.gz XLLZDBOXYLFJOB-VIFPVBQESA-N 1 0 164.183 1.528 50 30 ADEARO C=CC[N@+]1(C)C[C@@H](C)/C(=N\O)C[C@@H]1C 252463224 351838442 /nfs/dbraw/zinc/83/84/42/351838442.db2.gz ZUWREXCVCPYHJP-AJZMTHSBSA-O 1 0 197.302 1.878 50 30 ADEARO C=CC[N@+]1(C)C[C@@H](C)/C(=N\O)C[C@H]1C 252463225 351838579 /nfs/dbraw/zinc/83/85/79/351838579.db2.gz ZUWREXCVCPYHJP-GQLGQCAKSA-O 1 0 197.302 1.878 50 30 ADEARO C=CC[N@+]1(C)C[C@H](C)/C(=N\O)C[C@@H]1C 252463226 351838612 /nfs/dbraw/zinc/83/86/12/351838612.db2.gz ZUWREXCVCPYHJP-NGSJTWSISA-O 1 0 197.302 1.878 50 30 ADEARO C=CC[N@+]1(C)C[C@@H](C)C(=NO)C[C@H]1C 253488226 351846038 /nfs/dbraw/zinc/84/60/38/351846038.db2.gz ZUWREXCVCPYHJP-GIPNMCIBSA-O 1 0 197.302 1.878 50 30 ADEARO C=CC[N@+]1(C)C[C@H](C)C(=NO)C[C@H]1C 253488227 351846007 /nfs/dbraw/zinc/84/60/07/351846007.db2.gz ZUWREXCVCPYHJP-OPQQBVKSSA-O 1 0 197.302 1.878 50 30 ADEARO C=CC[N@+]1(C)C[C@H](C)C(=NO)C[C@@H]1C 253488228 351846010 /nfs/dbraw/zinc/84/60/10/351846010.db2.gz ZUWREXCVCPYHJP-OUJBWJOFSA-O 1 0 197.302 1.878 50 30 ADEARO C=CC[N@+]1(C)C[C@@H](C)C(=NO)C[C@@H]1C 253488225 351846027 /nfs/dbraw/zinc/84/60/27/351846027.db2.gz ZUWREXCVCPYHJP-GBIKHYSHSA-O 1 0 197.302 1.878 50 30 ADEARO C[N@H+]1[C@H]2CCC[C@@H]1CC/C(=N/O)C2 255187787 351847682 /nfs/dbraw/zinc/84/76/82/351847682.db2.gz GTIFENBYUXFHJM-ITYVAHBBSA-N 1 0 182.267 1.853 50 30 ADEARO N#Cc1cc(C[NH3+])c(F)cc1F 257945419 351855358 /nfs/dbraw/zinc/85/53/58/351855358.db2.gz DSAVMJJDLQNEBW-UHFFFAOYSA-N 1 0 168.146 1.295 50 30 ADEARO C=CC#C[C@]1(O)C[C@H](C)[NH2+][C@H](C)[C@H]1C 307268884 352000035 /nfs/dbraw/zinc/00/00/35/352000035.db2.gz LUXZSJCHMZHLSG-QCNOEVLYSA-N 1 0 193.290 1.313 50 30 ADEARO C#CCC1([NH3+])CCCCC1 575475489 352292514 /nfs/dbraw/zinc/29/25/14/352292514.db2.gz ULETVGMISUNGTE-UHFFFAOYSA-N 1 0 137.226 1.671 50 30 ADEARO C=CCC1([NH3+])CC=CC1 575531918 352563810 /nfs/dbraw/zinc/56/38/10/352563810.db2.gz RXCBBBRZUAANTL-UHFFFAOYSA-N 1 0 123.199 1.610 50 30 ADEARO N#[N+]C1=C2C=CCC=C2C=CC1=O 5759599 371618809 /nfs/dbraw/zinc/61/88/09/371618809.db2.gz BTCVCCDIQBKFGH-UHFFFAOYSA-N 1 0 170.171 1.301 50 30 ADEARO C[C@@H]1CCC[N@H+](CCC#N)C1 19436978 371627021 /nfs/dbraw/zinc/62/70/21/371627021.db2.gz KBANWNXYQXXJGX-SECBINFHSA-N 1 0 152.241 1.632 50 30 ADEARO C=CC[N@+]1(C)C[C@@H](C)C(=O)C[C@@H]1C 245311616 371734467 /nfs/dbraw/zinc/73/44/67/371734467.db2.gz PBLAJCVHPRXGKV-JFGNBEQYSA-N 1 0 182.287 1.616 50 30 ADEARO C=CC[N@+]1(C)C[C@H](C)C(=O)C[C@H]1C 245311401 371734548 /nfs/dbraw/zinc/73/45/48/371734548.db2.gz PBLAJCVHPRXGKV-HOSYDEDBSA-N 1 0 182.287 1.616 50 30 ADEARO C=CC[N@+]1(C)C[C@H](C)C(=O)C[C@@H]1C 245311613 371734600 /nfs/dbraw/zinc/73/46/00/371734600.db2.gz PBLAJCVHPRXGKV-JBLDHEPKSA-N 1 0 182.287 1.616 50 30 ADEARO C=CC[N@+]1(C)C[C@@H](C)C(=O)C[C@H]1C 245311400 371734628 /nfs/dbraw/zinc/73/46/28/371734628.db2.gz PBLAJCVHPRXGKV-CKYFFXLPSA-N 1 0 182.287 1.616 50 30 ADEARO N#Cc1ccc(C2CC[NH2+]CC2)nc1 118356158 375392484 /nfs/dbraw/zinc/39/24/84/375392484.db2.gz JORZHHDRTSLFNO-UHFFFAOYSA-N 1 0 187.246 1.420 50 30 ADEARO [NH3+]CC(F)(C(F)(F)F)C(F)(F)F 521398983 375539523 /nfs/dbraw/zinc/53/95/23/375539523.db2.gz WRAHZJQESWMXQC-UHFFFAOYSA-N 1 0 199.069 1.778 50 30 ADEARO C[NH+](C)/C=C/C1=CC(=O)CCC1 49992033 409376207 /nfs/dbraw/zinc/37/62/07/409376207.db2.gz MZAJHBRTGGGIDF-VOTSOKGWSA-N 1 0 165.236 1.741 50 30 ADEARO C=C1CCC[NH2+]CC1 104628804 409455225 /nfs/dbraw/zinc/45/52/25/409455225.db2.gz YDVBRAGZINASKX-UHFFFAOYSA-N 1 0 111.188 1.316 50 30 ADEARO C#Cc1cccc(C[NH3+])c1 39048970 518361776 /nfs/dbraw/zinc/36/17/76/518361776.db2.gz FUICKQFQXRUYEN-UHFFFAOYSA-N 1 0 131.178 1.127 50 30 in-vitro ADEARO C[N+](=O)Cc1ccc([N+](=O)[O-])cc1 1590210 518573663 /nfs/dbraw/zinc/57/36/63/518573663.db2.gz XTGQIXWPHQOCGD-TWGQIWQCSA-N 1 0 180.163 1.154 50 30 ADEARO CC(C)(C=O)[NH+]1CCCC1 149584060 519185753 /nfs/dbraw/zinc/18/57/53/519185753.db2.gz HATZOIDGLAKFMI-UHFFFAOYSA-N 1 0 141.214 1.060 50 30 in-vitro ADEARO CC(=O)OCCC#CC[NH+]1CCCC1 2903683 629890954 /nfs/dbraw/zinc/89/09/54/629890954.db2.gz RULXFACHIJQSNA-UHFFFAOYSA-N 1 0 195.262 1.039 50 30 ADEARO CC(C)(O)C#CC[NH+]1CCCCC1 4956791 630386196 /nfs/dbraw/zinc/38/61/96/630386196.db2.gz LGXNYUNTAGQGIJ-UHFFFAOYSA-N 1 0 181.279 1.247 50 30 ADEARO C[C@@H](CC#N)[NH+]1CCCC1 40457284 524341132 /nfs/dbraw/zinc/34/11/32/524341132.db2.gz HTKXJNYGQWPZBP-QMMMGPOBSA-N 1 0 138.214 1.384 50 30 ADEARO C#CCC[NH+]1CCC(OC)CC1 82496717 630843696 /nfs/dbraw/zinc/84/36/96/630843696.db2.gz YMHVEJMIEKVIDO-UHFFFAOYSA-N 1 0 167.252 1.121 50 30 ADEARO C[C@@H]([NH3+])Cc1ccc(C#N)cc1 147392259 524999490 /nfs/dbraw/zinc/99/94/90/524999490.db2.gz PKSGLPYOQBUMQK-MRVPVSSYSA-N 1 0 160.220 1.448 50 30 ADEARO C#CCCCOc1ncccc1C[NH3+] 263623314 1224243322 /nfs/dbraw/zinc/24/33/22/1224243322.db2.gz GKXQZFCZEIYRTI-UHFFFAOYSA-N 1 0 190.246 1.333 50 30 ADEARO C#CCCCOc1cc(C[NH3+])ccn1 263623567 1224243356 /nfs/dbraw/zinc/24/33/56/1224243356.db2.gz IOKSCEZWDISBJR-UHFFFAOYSA-N 1 0 190.246 1.333 50 30 ADEARO C[C@H](CC#N)[NH+]1CCCC1 40457285 526218853 /nfs/dbraw/zinc/21/88/53/526218853.db2.gz HTKXJNYGQWPZBP-MRVPVSSYSA-N 1 0 138.214 1.384 50 30 ADEARO N#CCCC1CC[NH2+]CC1 84233275 526442948 /nfs/dbraw/zinc/44/29/48/526442948.db2.gz FMMPVDDPNWRDDI-UHFFFAOYSA-N 1 0 138.214 1.290 50 30 ADEARO N#Cc1ccc2c[nH+]cn2c1 238577087 526692699 /nfs/dbraw/zinc/69/26/99/526692699.db2.gz BDAGUZQPKYJWBN-UHFFFAOYSA-N 1 0 143.149 1.206 50 30 ADEARO