smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCNC(=O)[C@@H]1CC12CC[NH2+]CC2 69792159 534863111 /nfs/dbraw/zinc/86/31/11/534863111.db2.gz WEROOTYKKTVMJQ-VIFPVBQESA-N 1 0 194.278 0.678 50 30 ACEARO CCC#CCC[NH3+] 80058825 537876519 /nfs/dbraw/zinc/87/65/19/537876519.db2.gz BOSJIPJDUDDZAA-UHFFFAOYSA-N 1 0 97.161 0.749 50 30 ACEARO CCC1(C#N)C[NH2+]C1 88189794 537943199 /nfs/dbraw/zinc/94/31/99/537943199.db2.gz HDWCIFBLGBRCBZ-UHFFFAOYSA-N 1 0 110.160 0.510 50 30 ACEARO [NH3+]CC#C[C@H]1CCCCO1 258172819 538287320 /nfs/dbraw/zinc/28/73/20/538287320.db2.gz LPCMPTYOUYGWQC-MRVPVSSYSA-N 1 0 139.198 0.518 50 30 ACEARO [NH3+]CC#C[C@@H]1CCCCO1 258172821 538288257 /nfs/dbraw/zinc/28/82/57/538288257.db2.gz LPCMPTYOUYGWQC-QMMMGPOBSA-N 1 0 139.198 0.518 50 30 ACEARO C#CC12CC(C[NH2+]1)C2 667448213 538442179 /nfs/dbraw/zinc/44/21/79/538442179.db2.gz QSCXMKYBNRKEQR-UHFFFAOYSA-N 1 0 107.156 0.372 50 30 ACEARO C=CC[C@@H]1CC[NH2+]1 168089279 541313282 /nfs/dbraw/zinc/31/32/82/541313282.db2.gz MDJPQJBJEXXHBV-ZCFIWIBFSA-N 1 0 97.161 0.924 50 30 ACEARO C=CC[C@H]1CC[NH2+]1 168089386 541313331 /nfs/dbraw/zinc/31/33/31/541313331.db2.gz MDJPQJBJEXXHBV-LURJTMIESA-N 1 0 97.161 0.924 50 30 ACEARO C#CC[NH2+]CCF 87774535 574029419 /nfs/dbraw/zinc/02/94/19/574029419.db2.gz JNGONWXRPXCTNV-UHFFFAOYSA-N 1 0 101.124 0.179 50 30 ACEARO C=C[C@H]([NH3+])C1CCOCC1 83947778 673963444 /nfs/dbraw/zinc/96/34/44/673963444.db2.gz FFMSIHRBCQNLAG-QMMMGPOBSA-N 1 0 141.214 0.926 50 30 ACEARO C[C@H]1C[N@H+](C)CC/C1=N\O 15858153 674078630 /nfs/dbraw/zinc/07/86/30/674078630.db2.gz MIAZXTJATUTJQW-KRHCVIHDSA-N 1 0 142.202 0.788 50 30 ACEARO [NH2+]=C(NO)c1cccc(C=NO)c1 382590112 1169602617 /nfs/dbraw/zinc/60/26/17/1169602617.db2.gz WFCYLXPFAAMTTH-UHFFFAOYSA-N 1 0 179.179 0.799 50 30 ACEARO N/C(CC[NH2+]C1CCCC1)=N\O 70603775 571681880 /nfs/dbraw/zinc/68/18/80/571681880.db2.gz HXCUIMAFWKNWEF-UHFFFAOYSA-N 1 0 171.244 0.655 50 30 ACEARO CC(C)C[NH2+]CC/C(N)=N/O 70603757 571682290 /nfs/dbraw/zinc/68/22/90/571682290.db2.gz LENQKKFGQNJTGH-UHFFFAOYSA-N 1 0 159.233 0.369 50 30 ACEARO COC(=O)/C(=C/C=C/[NH+](C)C)C(C)=O 12379239 571742668 /nfs/dbraw/zinc/74/26/68/571742668.db2.gz PRYMZHJRKDKKKR-PDTNFJSOSA-N 1 0 197.234 0.750 50 30 ACEARO C/[NH+]=C/N(C)C 38482038 571849571 /nfs/dbraw/zinc/84/95/71/571849571.db2.gz DMNYJSMNRDYEOT-SNAWJCMRSA-N 1 0 86.138 0.206 50 30 ACEARO CC[C@@H](CC#N)N1CC[NH2+]CC1 34434709 572081795 /nfs/dbraw/zinc/08/17/95/572081795.db2.gz SJLGSXHRODDHDW-VIFPVBQESA-N 1 0 167.256 0.584 50 30 ACEARO CCC[NH2+]CC/C(N)=N/O 66111293 572685114 /nfs/dbraw/zinc/68/51/14/572685114.db2.gz FGWWNCHYEVADGO-UHFFFAOYSA-N 1 0 145.206 0.123 50 30 ACEARO CC(C)[NH2+]CC/C(N)=N/O 66111291 572686202 /nfs/dbraw/zinc/68/62/02/572686202.db2.gz STUAWOSILVBZEQ-UHFFFAOYSA-N 1 0 145.206 0.121 50 30 ACEARO C[NH2+]Cc1cccc(/C(N)=N/O)c1 70603433 572709553 /nfs/dbraw/zinc/70/95/53/572709553.db2.gz DNMGPENDMBGSJO-UHFFFAOYSA-N 1 0 179.223 0.501 50 30 ACEARO C[NH2+]Cc1ccc(/C(N)=N/O)cc1 70603442 572710311 /nfs/dbraw/zinc/71/03/11/572710311.db2.gz ACYWHLJDDCPDRY-UHFFFAOYSA-N 1 0 179.223 0.501 50 30 ACEARO C#CC[N@H+]1C[C@H]2C[C@H]2C1 306721183 572757593 /nfs/dbraw/zinc/75/75/93/572757593.db2.gz HRUOHVGPRWBSAB-OCAPTIKFSA-N 1 0 121.183 0.571 50 30 ACEARO C=C1C[C@@H]1C[NH3+] 104637779 573105013 /nfs/dbraw/zinc/10/50/13/573105013.db2.gz DWRUZDSBSFFEIY-RXMQYKEDSA-N 1 0 83.134 0.521 50 30 ACEARO NN=C(N)c1ccncc1Cl 85704984 573123622 /nfs/dbraw/zinc/12/36/22/573123622.db2.gz VOBBZYHEKYMBGR-UHFFFAOYSA-N 1 0 170.603 0.314 50 30 ACEARO N#CCC1(O)CC[NH2+]CC1 85877884 573181497 /nfs/dbraw/zinc/18/14/97/573181497.db2.gz WIIDCMWXCKMVRV-UHFFFAOYSA-N 1 0 140.186 0.015 50 30 ACEARO COC(=O)[C@H](C#N)C1CC[NH2+]CC1 215537723 573570966 /nfs/dbraw/zinc/57/09/66/573570966.db2.gz BWLGAPAJRQQLDL-MRVPVSSYSA-N 1 0 182.223 0.299 50 30 ACEARO N#Cc1ccccc1C=NNC(N)=[NH2+] 394301160 573743565 /nfs/dbraw/zinc/74/35/65/573743565.db2.gz RVYGMOJICSHJCP-UHFFFAOYSA-N 1 0 187.206 0.375 50 30 ACEARO C#C[C@H]1CC[C@H]([NH3+])C1 306783154 573907854 /nfs/dbraw/zinc/90/78/54/573907854.db2.gz GDSBTKMJDHHSPF-BQBZGAKWSA-N 1 0 109.172 0.747 50 30 ACEARO CCC#CCN1CC(=O)N(C)[C@@H](C)C1 670437327 486740450 /nfs/dbraw/zinc/74/04/50/486740450.db2.gz VHAXFEQGBXRKND-JTQLQIEISA-N 1 0 194.278 0.562 50 30 ACEARO CC#CCOc1ccc(C(N)=[NH2+])cn1 263624853 491045901 /nfs/dbraw/zinc/04/59/01/491045901.db2.gz USADTYVASLCZNY-UHFFFAOYSA-N 1 0 189.218 0.768 50 30 ACEARO CC#CCOc1ccc(C[NH3+])cn1 263624945 491045903 /nfs/dbraw/zinc/04/59/03/491045903.db2.gz VKMKZCRDABMOSC-UHFFFAOYSA-N 1 0 176.219 0.942 50 30 ACEARO C[C@@H](O)CC#CCN1CC[NH+](C)CC1 22859315 697618890 /nfs/dbraw/zinc/61/88/90/697618890.db2.gz WYUOBWBUWMTIBT-LLVKDONJSA-N 1 0 196.294 0.008 50 30 ACEARO C#C[C@H](CO)[NH+]1CCCCC1 59383629 697623434 /nfs/dbraw/zinc/62/34/34/697623434.db2.gz GMHHNDZEVAAQTF-SECBINFHSA-N 1 0 153.225 0.466 50 30 ACEARO C#C[C@@H](CO)[NH+]1CCCCC1 59383628 697623523 /nfs/dbraw/zinc/62/35/23/697623523.db2.gz GMHHNDZEVAAQTF-VIFPVBQESA-N 1 0 153.225 0.466 50 30 ACEARO CCOC(=O)[C@H](C#N)C1CC[NH2+]CC1 261040168 697718418 /nfs/dbraw/zinc/71/84/18/697718418.db2.gz COSLYGNZDLVKCV-SECBINFHSA-N 1 0 196.250 0.689 50 30 ACEARO CCOC(=O)[C@@H](C#N)C1CC[NH2+]CC1 261040169 697718550 /nfs/dbraw/zinc/71/85/50/697718550.db2.gz COSLYGNZDLVKCV-VIFPVBQESA-N 1 0 196.250 0.689 50 30 ACEARO C=C1CCC[N@H+](CCn2ccnn2)C1 952986230 698189415 /nfs/dbraw/zinc/18/94/15/698189415.db2.gz JRGDDUZHOLEPQK-UHFFFAOYSA-N 1 0 192.266 0.930 50 30 ACEARO N#Cc1ccc(N2CC[NH2+]CC2)cc1 169232 132178386 /nfs/dbraw/zinc/17/83/86/132178386.db2.gz DJJNYEXRPRQXPD-UHFFFAOYSA-N 1 0 187.246 0.968 50 30 in-vitro ACEARO N#Cc1cccnc1N1CC[NH2+]CC1 148271 132178534 /nfs/dbraw/zinc/17/85/34/132178534.db2.gz QSMNQUURWIAXAA-UHFFFAOYSA-N 1 0 188.234 0.363 50 30 in-vitro ACEARO N#Cc1ccccc1N1CC[NH2+]CC1 2390001 132179646 /nfs/dbraw/zinc/17/96/46/132179646.db2.gz FRICBZWJFIRJOB-UHFFFAOYSA-N 1 0 187.246 0.968 50 30 in-vivo ACEARO [NH3+][C@H]1Cc2ccccc2N(O)C1=O 6117343 132181606 /nfs/dbraw/zinc/18/16/06/132181606.db2.gz HYTRYTZFJVVZAF-ZETCQYMHSA-N 1 0 178.191 0.292 50 30 in-vitro ACEARO N#Cc1ccnc(N2CC[NH2+]CC2)c1 12505593 132182763 /nfs/dbraw/zinc/18/27/63/132182763.db2.gz OHABWGYGWOWJML-UHFFFAOYSA-N 1 0 188.234 0.363 50 30 in-vitro ACEARO N#Cc1cccc(N2CC[NH2+]CC2)c1 15443137 132184013 /nfs/dbraw/zinc/18/40/13/132184013.db2.gz LJUHEEFEADORHV-UHFFFAOYSA-N 1 0 187.246 0.968 50 30 in-vitro ACEARO C[N+](C)(C)CC#CCN1CCCC1=O 1547932 342946983 /nfs/dbraw/zinc/94/69/83/342946983.db2.gz CANZROMYQDHYHR-UHFFFAOYSA-N 1 0 195.286 0.318 50 30 in-vitro ACEARO C[n+]1ccccc1CCC#N 2810099 342980123 /nfs/dbraw/zinc/98/01/23/342980123.db2.gz JARGLHPVVMEKMY-UHFFFAOYSA-N 1 0 147.201 0.967 50 30 ACEARO C[NH+](C)CC(C)(C)C=O 2168724 342970425 /nfs/dbraw/zinc/97/04/25/342970425.db2.gz NYUOVICEZDPRBR-UHFFFAOYSA-N 1 0 129.203 0.773 50 30 ACEARO CN(C)[S+](N(C)C)N(C)C 4352545 342991026 /nfs/dbraw/zinc/99/10/26/342991026.db2.gz IARSSOVWSJAVSZ-UHFFFAOYSA-N 1 0 164.298 0.035 50 30 in-vitro ACEARO Cc1cc[n+](C[C@H]2CO2)c(C)c1 4950612 342996866 /nfs/dbraw/zinc/99/68/66/342996866.db2.gz DWEQBZFGBRBXAW-JTQLQIEISA-N 1 0 164.228 0.990 50 30 ACEARO CC[C@H]([NH3+])CC#N 5922825 343009493 /nfs/dbraw/zinc/00/94/93/343009493.db2.gz FVPPLRDSFQDFLX-YFKPBYRVSA-N 1 0 98.149 0.637 50 30 ACEARO Cc1ccc(C=NNC(N)=[NH2+])s1 6405917 343014092 /nfs/dbraw/zinc/01/40/92/343014092.db2.gz GQPAGGUWMBGXEF-ONNFQVAWSA-N 1 0 182.252 0.664 50 30 ACEARO Cc1cc(C)n(CC[NH3+])c(=O)c1C#N 9482109 343021439 /nfs/dbraw/zinc/02/14/39/343021439.db2.gz LSEPMCJZQQAWOT-UHFFFAOYSA-N 1 0 191.234 0.296 50 30 ACEARO C[C@H]1CCCC[N@@H+]1C/C(N)=N/O 19472748 343055662 /nfs/dbraw/zinc/05/56/62/343055662.db2.gz GVZDABQVSXRGAK-ZETCQYMHSA-N 1 0 171.244 0.607 50 30 in-vitro ACEARO CCC[NH+]1CCN(CCC#N)CC1 19471191 343055665 /nfs/dbraw/zinc/05/56/65/343055665.db2.gz PURGFLAKPMAGHN-UHFFFAOYSA-N 1 0 181.283 0.928 50 30 ACEARO C[NH+]1CCN(CCC#N)CC1 19502505 343056695 /nfs/dbraw/zinc/05/66/95/343056695.db2.gz XMZMOGFGIJQCHN-UHFFFAOYSA-N 1 0 153.229 0.147 50 30 in-vitro ACEARO C[NH+]1CCC(CC=O)CC1 20357667 343071993 /nfs/dbraw/zinc/07/19/93/343071993.db2.gz RLBGFQHGJXQUKY-UHFFFAOYSA-N 1 0 141.214 0.917 50 30 in-vitro ACEARO CN1CC[NH+](CCS)CC1 26509703 343089236 /nfs/dbraw/zinc/08/92/36/343089236.db2.gz GKXASWWKVLIZQU-UHFFFAOYSA-N 1 0 160.286 0.164 50 30 ACEARO Cn1c[n+](N=Cc2ccccc2)cn1 39944638 343214491 /nfs/dbraw/zinc/21/44/91/343214491.db2.gz IKWUBKWKORJXQN-XFFZJAGNSA-N 1 0 187.226 0.590 50 30 ACEARO C[NH+]1CCC(C/C(N)=N/O)CC1 47218850 343273159 /nfs/dbraw/zinc/27/31/59/343273159.db2.gz OZOVEEGYIBBXPG-UHFFFAOYSA-N 1 0 171.244 0.465 50 30 in-vitro ACEARO C[C@H]1C[NH2+]C[C@H](C)N1CC#N 68914791 343415207 /nfs/dbraw/zinc/41/52/07/343415207.db2.gz YCLVKDRZRVMKBU-YUMQZZPRSA-N 1 0 153.229 0.192 50 30 ACEARO C#CCC[NH2+]C1CCOCC1 69625452 343427760 /nfs/dbraw/zinc/42/77/60/343427760.db2.gz ZWNXCUUUQPTHQE-UHFFFAOYSA-N 1 0 153.225 0.778 50 30 ACEARO CN[NH+]=C(N)C(C)C 72266327 343567933 /nfs/dbraw/zinc/56/79/33/343567933.db2.gz MGDUWYMRDCVSKN-UHFFFAOYSA-N 1 0 115.180 0.134 50 30 ACEARO C[C@H](CC#N)NN=C1CC[NH+](C)CC1 72266512 343567945 /nfs/dbraw/zinc/56/79/45/343567945.db2.gz HDGJPMNLBBTMKI-SECBINFHSA-N 1 0 194.282 0.960 50 30 in-vitro ACEARO C[C@]1(C#N)CCC[NH2+]C1 72362064 343569885 /nfs/dbraw/zinc/56/98/85/343569885.db2.gz COEWRZLZAGOSHG-SSDOTTSWSA-N 1 0 124.187 0.900 50 30 in-vitro ACEARO CC1(C)CCC[N@@H+]1CC(=O)NCC#N 75134562 343576048 /nfs/dbraw/zinc/57/60/48/343576048.db2.gz MUESBEAQVPLNBK-UHFFFAOYSA-N 1 0 195.266 0.501 50 30 ACEARO N#C[C@H]1CC12CC[NH2+]CC2 84306714 343633511 /nfs/dbraw/zinc/63/35/11/343633511.db2.gz AQZWRHROKXGPPV-SSDOTTSWSA-N 1 0 136.198 0.900 50 30 ACEARO C[NH+](C)CC#Cc1cn[nH]c1 91692210 343677926 /nfs/dbraw/zinc/67/79/26/343677926.db2.gz HCCHEDONCUCUHB-UHFFFAOYSA-N 1 0 149.197 0.323 50 30 in-vitro ACEARO C[C@H]1[NH2+]CCC[C@@H]1C#N 95698528 343685509 /nfs/dbraw/zinc/68/55/09/343685509.db2.gz VHFVWTLMMGORAE-RNFRBKRXSA-N 1 0 124.187 0.898 50 30 ACEARO C=CCNC(=[NH2+])SCCCO 96027048 343692973 /nfs/dbraw/zinc/69/29/73/343692973.db2.gz KXRXRRPDBHUFPX-UHFFFAOYSA-N 1 0 174.269 0.603 50 30 ACEARO CN(C)/C=[NH+]/c1c(C#N)cnn1C 100329519 343715652 /nfs/dbraw/zinc/71/56/52/343715652.db2.gz PVNLEIYBIWHQEQ-UXBLZVDNSA-N 1 0 177.211 0.513 50 30 ACEARO C#CC(C)(C)[NH2+]CC(C)=O 34929104 166011648 /nfs/dbraw/zinc/01/16/48/166011648.db2.gz JEXJZHZRUZUKJF-UHFFFAOYSA-N 1 0 139.198 0.577 50 30 ACEARO C#CC(C)(C)N1CC[NH2+]CC1 39953766 166011956 /nfs/dbraw/zinc/01/19/56/166011956.db2.gz UQHYVHRBGYMGHE-UHFFFAOYSA-N 1 0 152.241 0.303 50 30 ACEARO C#CC(C)(C)[NH2+]C 39256874 166011980 /nfs/dbraw/zinc/01/19/80/166011980.db2.gz ZMUVNMBTDREBRP-UHFFFAOYSA-N 1 0 97.161 0.618 50 30 ACEARO C#CC(C)(C)[NH3+] 5186904 166012707 /nfs/dbraw/zinc/01/27/07/166012707.db2.gz VUGCBIWQHSRQBZ-UHFFFAOYSA-N 1 0 83.134 0.357 50 30 in-vitro ACEARO C#CC1(O)[C@@H](C)C[NH+](C)C[C@@H]1C 94120 166014219 /nfs/dbraw/zinc/01/42/19/166014219.db2.gz MEUPVUHDKKWHNM-IUCAKERBSA-N 1 0 167.252 0.568 50 30 ACEARO C#CC1([NH3+])CCCC1 32501209 166014317 /nfs/dbraw/zinc/01/43/17/166014317.db2.gz KCTXFYBEKPTOEW-UHFFFAOYSA-N 1 0 109.172 0.891 50 30 ACEARO C#CC1CC[NH+](C)CC1 72231511 166014347 /nfs/dbraw/zinc/01/43/47/166014347.db2.gz GKSZTGKBJYXEET-UHFFFAOYSA-N 1 0 123.199 0.961 50 30 ACEARO C#CC1CC[NH2+]CC1 33798493 166015237 /nfs/dbraw/zinc/01/52/37/166015237.db2.gz FWOORBMXLUBSEV-UHFFFAOYSA-N 1 0 109.172 0.619 50 30 in-vitro ACEARO C#CC1([NH3+])CC1 88189598 166015251 /nfs/dbraw/zinc/01/52/51/166015251.db2.gz WRNHEJNZGOVFTG-UHFFFAOYSA-N 1 0 81.118 0.111 50 30 in-vitro ACEARO C#CCC([NH3+])CC#C 60206234 166015269 /nfs/dbraw/zinc/01/52/69/166015269.db2.gz POLQVYHRUZUNIZ-UHFFFAOYSA-N 1 0 107.156 0.360 50 30 in-vitro ACEARO C#CC1(O)CC[NH+](C)CC1 1304679 166015331 /nfs/dbraw/zinc/01/53/31/166015331.db2.gz DACKYLWJNMGQNC-UHFFFAOYSA-N 1 0 139.198 0.076 50 30 ACEARO C#CC1(O)[C@H](C)C[NH+](C)C[C@H]1C 94119 166015652 /nfs/dbraw/zinc/01/56/52/166015652.db2.gz MEUPVUHDKKWHNM-RKDXNWHRSA-N 1 0 167.252 0.568 50 30 ACEARO C#CCCC[NH2+]C 53301923 166015972 /nfs/dbraw/zinc/01/59/72/166015972.db2.gz CDHPRJMTVOIFIZ-UHFFFAOYSA-N 1 0 97.161 0.619 50 30 ACEARO C#CCCC[NH+]1CCOCC1 39136724 166016157 /nfs/dbraw/zinc/01/61/57/166016157.db2.gz HJRPJABSMZJSBA-UHFFFAOYSA-N 1 0 153.225 0.732 50 30 in-vitro ACEARO C#CCCC[NH3+] 32301837 166016371 /nfs/dbraw/zinc/01/63/71/166016371.db2.gz LMDDPGHBJXJGAC-UHFFFAOYSA-N 1 0 83.134 0.359 50 30 in-vitro ACEARO C#CCCCC[NH3+] 44367926 166016625 /nfs/dbraw/zinc/01/66/25/166016625.db2.gz ONUHRYKLJYSRMY-UHFFFAOYSA-N 1 0 97.161 0.749 50 30 in-vitro ACEARO C#CC[N@@H+](C)CC 41654991 166016812 /nfs/dbraw/zinc/01/68/12/166016812.db2.gz JMNBTXMXEHVQIO-UHFFFAOYSA-N 1 0 97.161 0.571 50 30 in-vitro ACEARO C#CC[N@@H+](C)CCOC 97125358 166016985 /nfs/dbraw/zinc/01/69/85/166016985.db2.gz ODTQGXAPSKBFFW-UHFFFAOYSA-N 1 0 127.187 0.198 50 30 in-vitro ACEARO C#CCC[C@H](O)CC[NH3+] 130359532 166017199 /nfs/dbraw/zinc/01/71/99/166017199.db2.gz PSIQTFJMRYGGKN-ZETCQYMHSA-N 1 0 127.187 0.110 50 30 in-vitro ACEARO C#CC[N@@H+](C)C(C)C 13727755 166017740 /nfs/dbraw/zinc/01/77/40/166017740.db2.gz MWMYHRMOZSWZLB-UHFFFAOYSA-N 1 0 111.188 0.960 50 30 in-vivo ACEARO C#CC[N@@H+](C)C1CCN(C(C)=O)CC1 32503357 166017967 /nfs/dbraw/zinc/01/79/67/166017967.db2.gz MNNYJPZFPGBDBK-UHFFFAOYSA-N 1 0 194.278 0.562 50 30 ACEARO C#CC[NH+](CC)CC#C 19933759 166018357 /nfs/dbraw/zinc/01/83/57/166018357.db2.gz RTIINCDOGUBJOP-UHFFFAOYSA-N 1 0 121.183 0.575 50 30 ACEARO C#CC[N@@H+](C)C1CC1 41654542 166018452 /nfs/dbraw/zinc/01/84/52/166018452.db2.gz SVURHILKMPRITB-UHFFFAOYSA-N 1 0 109.172 0.714 50 30 in-vitro ACEARO C#CCC[C@@H](O)CC[NH3+] 130359757 166018464 /nfs/dbraw/zinc/01/84/64/166018464.db2.gz PSIQTFJMRYGGKN-SSDOTTSWSA-N 1 0 127.187 0.110 50 30 in-vitro ACEARO C#CC[NH+](CC)CC 19798468 166018580 /nfs/dbraw/zinc/01/85/80/166018580.db2.gz JZJXKEWVUBVOEH-UHFFFAOYSA-N 1 0 111.188 0.961 50 30 ACEARO C#CC[NH+](C)C 19798470 166018737 /nfs/dbraw/zinc/01/87/37/166018737.db2.gz ILBIXZPOMJFOJP-UHFFFAOYSA-N 1 0 83.134 0.181 50 30 in-vitro ACEARO C#CCN1CCC([NH3+])CC1 37118226 166019774 /nfs/dbraw/zinc/01/97/74/166019774.db2.gz RMHJYIMLQALGFS-UHFFFAOYSA-N 1 0 138.214 0.043 50 30 ACEARO C#CC[N@@H+](CCC(=O)OC)C(C)C 19932656 166020037 /nfs/dbraw/zinc/02/00/37/166020037.db2.gz ORLUBVWEUYQVLY-UHFFFAOYSA-N 1 0 183.251 0.893 50 30 ACEARO C#CCNC(=O)C[N@@H+](C(C)C)C1CC1 69351842 166020614 /nfs/dbraw/zinc/02/06/14/166020614.db2.gz OSSVSVOAVQPVEA-UHFFFAOYSA-N 1 0 194.278 0.609 50 30 ACEARO C#CC[NH2+]CC#CC 51662780 166021486 /nfs/dbraw/zinc/02/14/86/166021486.db2.gz LBQCITHBDYAENO-UHFFFAOYSA-N 1 0 107.156 0.233 50 30 in-vitro ACEARO C#CC[NH2+]CC=C 19735309 166021489 /nfs/dbraw/zinc/02/14/89/166021489.db2.gz RGVPSBWHTNATMF-UHFFFAOYSA-N 1 0 95.145 0.395 50 30 in-vitro ACEARO C#CC[NH2+]C(C)(C)C(C)=O 34929102 166021544 /nfs/dbraw/zinc/02/15/44/166021544.db2.gz VSNGLYICXQBDBW-UHFFFAOYSA-N 1 0 139.198 0.577 50 30 ACEARO C#CCNC(=O)c1ccc(C[NH3+])cc1 19423143 166021601 /nfs/dbraw/zinc/02/16/01/166021601.db2.gz NIWCTHWUTBJFAD-UHFFFAOYSA-N 1 0 188.230 0.508 50 30 ACEARO C#CC[NH2+]CCC 7262287 166021607 /nfs/dbraw/zinc/02/16/07/166021607.db2.gz MDMPAKJUMKBYNQ-UHFFFAOYSA-N 1 0 97.161 0.619 50 30 in-vitro ACEARO C#CC[NH2+]CC(C)C 2522934 166021664 /nfs/dbraw/zinc/02/16/64/166021664.db2.gz RFFUJWHJKXZOIG-UHFFFAOYSA-N 1 0 111.188 0.865 50 30 in-vitro ACEARO C#CC[NH2+]C1CCC1 44479819 166021949 /nfs/dbraw/zinc/02/19/49/166021949.db2.gz VZFQDWIZPNACNL-UHFFFAOYSA-N 1 0 109.172 0.762 50 30 ACEARO C#CC[NH2+]CC(=O)N(CC=C)CC=C 65393374 166022213 /nfs/dbraw/zinc/02/22/13/166022213.db2.gz UVPMZTUKQZFFSL-UHFFFAOYSA-N 1 0 192.262 0.410 50 30 ACEARO C#CC[NH2+]C1CCN(C)CC1 19875373 166022556 /nfs/dbraw/zinc/02/25/56/166022556.db2.gz HUOBAQJEADYYMG-UHFFFAOYSA-N 1 0 152.241 0.303 50 30 ACEARO C#CC[NH2+]CC 1684526 166022683 /nfs/dbraw/zinc/02/26/83/166022683.db2.gz QLWUUDMYTAATJZ-UHFFFAOYSA-N 1 0 83.134 0.229 50 30 in-vitro ACEARO C#CC[NH2+]C(C)C 1684532 166022716 /nfs/dbraw/zinc/02/27/16/166022716.db2.gz BQMKURIMSKNDLR-UHFFFAOYSA-N 1 0 97.161 0.618 50 30 ACEARO C#CC[NH2+]C1CC1 39215813 166022736 /nfs/dbraw/zinc/02/27/36/166022736.db2.gz QNJFRCLMHDVMQQ-UHFFFAOYSA-N 1 0 95.145 0.372 50 30 in-vitro ACEARO C#CC[NH2+]CC1CC1 37118231 166022770 /nfs/dbraw/zinc/02/27/70/166022770.db2.gz CMEDMPFEVHCGIX-UHFFFAOYSA-N 1 0 109.172 0.619 50 30 in-vitro ACEARO C#CC[NH2+]C1CCOCC1 36303709 166022844 /nfs/dbraw/zinc/02/28/44/166022844.db2.gz PBXXJOYWTSSIAV-UHFFFAOYSA-N 1 0 139.198 0.388 50 30 ACEARO C#CC[NH2+]Cc1cccnc1 19875403 166023606 /nfs/dbraw/zinc/02/36/06/166023606.db2.gz AFKRXFQDBKTGKZ-UHFFFAOYSA-N 1 0 146.193 0.804 50 30 in-vitro ACEARO C#CC[NH2+]C[C@H]1CCCO1 57218643 166024584 /nfs/dbraw/zinc/02/45/84/166024584.db2.gz RAWCMNQMRODOIM-MRVPVSSYSA-N 1 0 139.198 0.388 50 30 ACEARO C#CC[NH2+]C[C@@H]1CCCO1 57218642 166024678 /nfs/dbraw/zinc/02/46/78/166024678.db2.gz RAWCMNQMRODOIM-QMMMGPOBSA-N 1 0 139.198 0.388 50 30 ACEARO C#CCSCC[NH3+] 1854449 166029354 /nfs/dbraw/zinc/02/93/54/166029354.db2.gz JXNNUSBDVAUZFU-UHFFFAOYSA-N 1 0 115.201 0.312 50 30 in-vitro ACEARO C#CCSC(N)=[NH2+] 4627434 166029365 /nfs/dbraw/zinc/02/93/65/166029365.db2.gz CPRHDNAFELKMOF-UHFFFAOYSA-N 1 0 114.173 0.246 50 30 ACEARO C#CCSC1=[NH+]CCN1 44549688 166030748 /nfs/dbraw/zinc/03/07/48/166030748.db2.gz PQGCJIPFHBUGSY-UHFFFAOYSA-N 1 0 140.211 0.312 50 30 ACEARO C#CC[C@@H]([NH3+])CCOC 51075090 166031634 /nfs/dbraw/zinc/03/16/34/166031634.db2.gz DYXOLLGKFKGZMS-SSDOTTSWSA-N 1 0 127.187 0.374 50 30 ACEARO C#CC[C@H](C)[NH3+] 39190957 166031790 /nfs/dbraw/zinc/03/17/90/166031790.db2.gz ATNZRYIKSXYJKY-YFKPBYRVSA-N 1 0 83.134 0.357 50 30 ACEARO C#CC[C@@H]([NH3+])CC 51074717 166031960 /nfs/dbraw/zinc/03/19/60/166031960.db2.gz QRSKOUFDYNFCNV-LURJTMIESA-N 1 0 97.161 0.747 50 30 ACEARO C#CC[C@@H](C)[NH3+] 39190960 166032127 /nfs/dbraw/zinc/03/21/27/166032127.db2.gz ATNZRYIKSXYJKY-RXMQYKEDSA-N 1 0 83.134 0.357 50 30 ACEARO C#CC[N+](C)(CC#C)CC#C 5813029 166033845 /nfs/dbraw/zinc/03/38/45/166033845.db2.gz LKAHLPBXLNUNQZ-UHFFFAOYSA-N 1 0 146.213 0.333 50 30 ACEARO C#CC[n+]1ccc(N(C)C)cc1 5342431 166034232 /nfs/dbraw/zinc/03/42/32/166034232.db2.gz YGKFQKOTNDCHPQ-UHFFFAOYSA-N 1 0 161.228 0.673 50 30 ACEARO C#CC[N+](C)(C)C 1682430 166034284 /nfs/dbraw/zinc/03/42/84/166034284.db2.gz LGGJEZQSZBHNBE-UHFFFAOYSA-N 1 0 98.169 0.326 50 30 ACEARO C#CC[N+]1(CC#CC=C)CCOCC1 2286021 166034331 /nfs/dbraw/zinc/03/43/31/166034331.db2.gz MGJAGYSCEZIYNI-UHFFFAOYSA-N 1 0 190.266 0.656 50 30 ACEARO C#CC[C@H]([NH3+])CCOC 51075091 166034458 /nfs/dbraw/zinc/03/44/58/166034458.db2.gz DYXOLLGKFKGZMS-ZETCQYMHSA-N 1 0 127.187 0.374 50 30 ACEARO C#CC[N+](CC#C)(CC#C)CC#C 5178336 166034910 /nfs/dbraw/zinc/03/49/10/166034910.db2.gz ADUTVMFRGJEYCU-UHFFFAOYSA-N 1 0 170.235 0.336 50 30 ACEARO C#CC[C@H]([NH3+])CC 51074718 166035152 /nfs/dbraw/zinc/03/51/52/166035152.db2.gz QRSKOUFDYNFCNV-ZCFIWIBFSA-N 1 0 97.161 0.747 50 30 ACEARO C#CCn1cc(C[NH2+]C)cn1 70631455 166035448 /nfs/dbraw/zinc/03/54/48/166035448.db2.gz TWRLRTDEPQZGGT-UHFFFAOYSA-N 1 0 149.197 0.236 50 30 ACEARO C#CCn1ccc(C[NH2+]CC)n1 70631952 166035834 /nfs/dbraw/zinc/03/58/34/166035834.db2.gz JWWSHPSUWQCBIO-UHFFFAOYSA-N 1 0 163.224 0.626 50 30 in-vitro ACEARO C#C[C@@]1(O)CCC[C@H]([NH3+])C1 87652305 166036540 /nfs/dbraw/zinc/03/65/40/166036540.db2.gz JTNKCPPDRFMMPB-JGVFFNPUSA-N 1 0 139.198 0.252 50 30 in-vitro ACEARO C#C[C@@H]1CCC[NH2+]1 34306854 166036762 /nfs/dbraw/zinc/03/67/62/166036762.db2.gz SODJJQTYBSNLPQ-ZCFIWIBFSA-N 1 0 95.145 0.372 50 30 in-vitro ACEARO C#C[C@@]1(O)C[C@H](C)[N+](C)(C)C[C@H]1C 4687058 166037356 /nfs/dbraw/zinc/03/73/56/166037356.db2.gz GRWLMGUBLGXQIT-OUAUKWLOSA-N 1 0 182.287 0.855 50 30 ACEARO C#C[C@H](C)[NH2+]C 2579236 166037431 /nfs/dbraw/zinc/03/74/31/166037431.db2.gz SEDYEJKMKNWLGX-YFKPBYRVSA-N 1 0 83.134 0.228 50 30 ACEARO C#C[C@@]1(O)C[C@@H](C)[N+](C)(C)C[C@H]1C 4687057 166037448 /nfs/dbraw/zinc/03/74/48/166037448.db2.gz GRWLMGUBLGXQIT-GMTAPVOTSA-N 1 0 182.287 0.855 50 30 ACEARO C#C[C@@H]1CCC[N@@H+](C)C1 72231510 166037469 /nfs/dbraw/zinc/03/74/69/166037469.db2.gz DKTJIPHWHWSTIG-MRVPVSSYSA-N 1 0 123.199 0.961 50 30 ACEARO C#C[C@@H]1CCC[NH2+]C1 75824262 166037485 /nfs/dbraw/zinc/03/74/85/166037485.db2.gz PJNBXBSBAMXYKY-SSDOTTSWSA-N 1 0 109.172 0.619 50 30 in-vitro ACEARO C#C[C@@H]1CCCC[NH2+]1 72230693 166037497 /nfs/dbraw/zinc/03/74/97/166037497.db2.gz FOWKJWIPJPYKKW-SSDOTTSWSA-N 1 0 109.172 0.762 50 30 in-vitro ACEARO C#C[C@@]1(O)CCC[C@@H]([NH3+])C1 87652307 166037518 /nfs/dbraw/zinc/03/75/18/166037518.db2.gz JTNKCPPDRFMMPB-HTQZYQBOSA-N 1 0 139.198 0.252 50 30 in-vitro ACEARO C#C[C@@](C)([NH3+])CC 5575019 166037727 /nfs/dbraw/zinc/03/77/27/166037727.db2.gz YGWRQPVJLXLHAC-ZCFIWIBFSA-N 1 0 97.161 0.747 50 30 in-vitro ACEARO C#C[C@@]1(O)C[NH+]2CCC1CC2 544570 166038181 /nfs/dbraw/zinc/03/81/81/166038181.db2.gz YRTHQTAVIFQEEG-SECBINFHSA-N 1 0 151.209 0.076 50 30 ACEARO C#C[C@H]1CCCC[NH2+]1 72230694 166038306 /nfs/dbraw/zinc/03/83/06/166038306.db2.gz FOWKJWIPJPYKKW-ZETCQYMHSA-N 1 0 109.172 0.762 50 30 in-vitro ACEARO C#C[C@H]1CCC[NH2+]1 34306855 166038400 /nfs/dbraw/zinc/03/84/00/166038400.db2.gz SODJJQTYBSNLPQ-LURJTMIESA-N 1 0 95.145 0.372 50 30 in-vitro ACEARO C#C[C@H]([NH3+])C(C)(C)C 78724383 166038765 /nfs/dbraw/zinc/03/87/65/166038765.db2.gz PMWAAXIXEBSFCD-LURJTMIESA-N 1 0 111.188 0.993 50 30 in-vitro ACEARO C#C[C@H]1CCC[N@@H+](C)C1 72231509 166038873 /nfs/dbraw/zinc/03/88/73/166038873.db2.gz DKTJIPHWHWSTIG-QMMMGPOBSA-N 1 0 123.199 0.961 50 30 ACEARO C#C[C@H]([NH3+])CCC 39188816 166038930 /nfs/dbraw/zinc/03/89/30/166038930.db2.gz QCPOKUXLSVMAIW-LURJTMIESA-N 1 0 97.161 0.747 50 30 in-vitro ACEARO C#C[C@H]([NH3+])[C@H]1CCCO1 83947720 166039188 /nfs/dbraw/zinc/03/91/88/166039188.db2.gz GLIYPZPVBJJGAP-NKWVEPMBSA-N 1 0 125.171 0.126 50 30 in-vitro ACEARO C#C[C@](C)([NH3+])CC 4743920 166039234 /nfs/dbraw/zinc/03/92/34/166039234.db2.gz YGWRQPVJLXLHAC-LURJTMIESA-N 1 0 97.161 0.747 50 30 in-vitro ACEARO C#C[C@]1(O)CCC[C@@H]([NH3+])C1 87652306 166039299 /nfs/dbraw/zinc/03/92/99/166039299.db2.gz JTNKCPPDRFMMPB-SFYZADRCSA-N 1 0 139.198 0.252 50 30 in-vitro ACEARO C#C[C@H](CO)[NH2+]Cc1ccccc1 55027852 166039353 /nfs/dbraw/zinc/03/93/53/166039353.db2.gz HHDHGCBLNXIBBY-LLVKDONJSA-N 1 0 175.231 0.770 50 30 ACEARO C#C[C@H]([NH3+])[C@@H]1CCCO1 83947718 166039790 /nfs/dbraw/zinc/03/97/90/166039790.db2.gz GLIYPZPVBJJGAP-BQBZGAKWSA-N 1 0 125.171 0.126 50 30 in-vitro ACEARO C#C[C@H]([NH3+])CC 1605836 166039998 /nfs/dbraw/zinc/03/99/98/166039998.db2.gz MSNZFDLOGHAYJE-YFKPBYRVSA-N 1 0 83.134 0.357 50 30 in-vitro ACEARO C#C[C@H]([NH3+])C(C)(C)OC 86073188 166040002 /nfs/dbraw/zinc/04/00/02/166040002.db2.gz HURSVCZFHARVIN-LURJTMIESA-N 1 0 127.187 0.372 50 30 in-vitro ACEARO C#C[C@]1(O)CCC[C@H]([NH3+])C1 87652304 166040091 /nfs/dbraw/zinc/04/00/91/166040091.db2.gz JTNKCPPDRFMMPB-YUMQZZPRSA-N 1 0 139.198 0.252 50 30 in-vitro ACEARO C#C[C@H]1CCC[NH2+]C1 75824263 166040120 /nfs/dbraw/zinc/04/01/20/166040120.db2.gz PJNBXBSBAMXYKY-ZETCQYMHSA-N 1 0 109.172 0.619 50 30 in-vitro ACEARO C#C[C@]1(O)C[C@H](C)[N@@H+](C)C[C@@H]1C 13563562 166040430 /nfs/dbraw/zinc/04/04/30/166040430.db2.gz FEJXBZLEEWFRFF-GUBZILKMSA-N 1 0 167.252 0.711 50 30 ACEARO C#C[C@]1(O)C[C@@H](C)[N+](C)(C)C[C@@H]1C 15319259 166040869 /nfs/dbraw/zinc/04/08/69/166040869.db2.gz GRWLMGUBLGXQIT-AXFHLTTASA-N 1 0 182.287 0.855 50 30 ACEARO C#C[C@]1(O)C[NH+]2CCC1CC2 544571 166041076 /nfs/dbraw/zinc/04/10/76/166041076.db2.gz YRTHQTAVIFQEEG-VIFPVBQESA-N 1 0 151.209 0.076 50 30 ACEARO C#C[C@]1(O)C[C@@H](C)[N@@H+](C)C[C@H]1C 4898949 166041246 /nfs/dbraw/zinc/04/12/46/166041246.db2.gz FEJXBZLEEWFRFF-BBBLOLIVSA-N 1 0 167.252 0.711 50 30 ACEARO C#C[C@]1(O)C[C@H](C)[N@@H+](C)C[C@H]1C 4898950 166041747 /nfs/dbraw/zinc/04/17/47/166041747.db2.gz FEJXBZLEEWFRFF-UTLUCORTSA-N 1 0 167.252 0.711 50 30 ACEARO C#C[C@]1(O)C[C@H](C)[N+](C)(C)C[C@@H]1C 1422510 166041773 /nfs/dbraw/zinc/04/17/73/166041773.db2.gz GRWLMGUBLGXQIT-DCAQKATOSA-N 1 0 182.287 0.855 50 30 ACEARO C#C[C@]1(O)[C@@H](C)C[N@H+](C)C[C@H]1C 239562932 166041848 /nfs/dbraw/zinc/04/18/48/166041848.db2.gz MEUPVUHDKKWHNM-ILWJIGKKSA-N 1 0 167.252 0.568 50 30 ACEARO C#Cc1cc(N)cc[nH+]1 39050090 166041860 /nfs/dbraw/zinc/04/18/60/166041860.db2.gz FDDMCWZGQTZWFR-UHFFFAOYSA-N 1 0 118.139 0.645 50 30 in-vitro ACEARO C#C[C@]1(O)C[C@@H](C)[N@@H+](C)C[C@@H]1C 13563560 166041909 /nfs/dbraw/zinc/04/19/09/166041909.db2.gz FEJXBZLEEWFRFF-AEJSXWLSSA-N 1 0 167.252 0.711 50 30 ACEARO C#C[C@]1(O)C[C@@H](C)[N+](C)(C)C[C@H]1C 4687059 166041913 /nfs/dbraw/zinc/04/19/13/166041913.db2.gz GRWLMGUBLGXQIT-MXWKQRLJSA-N 1 0 182.287 0.855 50 30 ACEARO C#Cc1cccc(NC(=O)C[NH2+]C)c1 19441398 166042505 /nfs/dbraw/zinc/04/25/05/166042505.db2.gz CIBQOONGWDUBHJ-UHFFFAOYSA-N 1 0 188.230 0.826 50 30 in-vitro ACEARO C#Cc1cccc(NC(=O)C[NH3+])c1 19431535 166042944 /nfs/dbraw/zinc/04/29/44/166042944.db2.gz NICLQWFNLFOQBL-UHFFFAOYSA-N 1 0 174.203 0.565 50 30 in-vitro ACEARO C#Cc1c[nH+]ccc1N 104600640 166044782 /nfs/dbraw/zinc/04/47/82/166044782.db2.gz BKNDBCLJFUKLAQ-UHFFFAOYSA-N 1 0 118.139 0.645 50 30 ACEARO C(=NNC1=[NH+]CCN1)c1ccco1 3164493 166046842 /nfs/dbraw/zinc/04/68/42/166046842.db2.gz XSNRWWJSBQHAIE-IZZDOVSWSA-N 1 0 178.195 0.162 50 30 ACEARO CC(C[O+]=NN(O)C[C@H](C)O)=NO 225294767 166055546 /nfs/dbraw/zinc/05/55/46/166055546.db2.gz BIHWTTOVILLXER-YXXZKMSWSA-O 1 0 192.195 0.003 50 30 ACEARO CC(C[O+]=NN(O)C[C@@H](C)O)=NO 225294800 166055559 /nfs/dbraw/zinc/05/55/59/166055559.db2.gz BIHWTTOVILLXER-LUFONEFESA-O 1 0 192.195 0.003 50 30 ACEARO CC(C[n+]1ccn(C)c1)=NO 13765131 166058282 /nfs/dbraw/zinc/05/82/82/166058282.db2.gz PFTABIVZNASYGL-BQYQJAHWSA-O 1 0 154.193 0.163 50 30 ACEARO CN/C(C)=[NH+]/C 5282366 166069204 /nfs/dbraw/zinc/06/92/04/166069204.db2.gz JMHYNOCZNRXMLN-UHFFFAOYSA-N 1 0 86.138 0.254 50 30 ACEARO CNC(=[NH2+])c1ccncc1 32498075 166069442 /nfs/dbraw/zinc/06/94/42/166069442.db2.gz FHMWOUZNXNFWEF-UHFFFAOYSA-N 1 0 135.170 0.417 50 30 ACEARO CNC(=[NH2+])NCc1cccnc1 52019573 166069755 /nfs/dbraw/zinc/06/97/55/166069755.db2.gz VDIPCPBTLXARKD-UHFFFAOYSA-N 1 0 164.212 0.116 50 30 ACEARO CNC(NCC1CCC1)=[NH+]C 58246643 166069947 /nfs/dbraw/zinc/06/99/47/166069947.db2.gz DNZRWZBHGODYRP-UHFFFAOYSA-N 1 0 155.245 0.581 50 30 ACEARO CN/C(=[NH+]\C)SC 13015872 166070048 /nfs/dbraw/zinc/07/00/48/166070048.db2.gz BXWQGXOBUMPZLC-UHFFFAOYSA-N 1 0 118.205 0.555 50 30 in-vitro ACEARO CNC(NCCCOC(C)C)=[NH+]C 69372689 166070149 /nfs/dbraw/zinc/07/01/49/166070149.db2.gz HXNJKZFDDMZUFE-UHFFFAOYSA-N 1 0 187.287 0.596 50 30 ACEARO CNC(NCc1csc(C)n1)=[NH+]C 58159607 166070293 /nfs/dbraw/zinc/07/02/93/166070293.db2.gz SZGKYBHUJILKMY-UHFFFAOYSA-N 1 0 198.295 0.746 50 30 ACEARO CNC(=[NH2+])c1ccccn1 32166315 166070490 /nfs/dbraw/zinc/07/04/90/166070490.db2.gz AOXRCUZMJRAEQZ-UHFFFAOYSA-N 1 0 135.170 0.417 50 30 ACEARO CN/C(=[NH+]/C)N1CCC(C)CC1 72283457 166070510 /nfs/dbraw/zinc/07/05/10/166070510.db2.gz NNOIRDRKBPWBML-UHFFFAOYSA-N 1 0 169.272 0.924 50 30 ACEARO CNC(=[NH2+])NCCCC(C)C 52020153 166070712 /nfs/dbraw/zinc/07/07/12/166070712.db2.gz BYHCASUIMIFYND-UHFFFAOYSA-N 1 0 157.261 0.957 50 30 ACEARO C[N+](=O)Cc1ccccc1O 2519757 166071197 /nfs/dbraw/zinc/07/11/97/166071197.db2.gz BRNVGNOXTHZOMD-TWGQIWQCSA-N 1 0 151.165 0.951 50 30 ACEARO C[N+](=O)CC1CC1 12351142 166071604 /nfs/dbraw/zinc/07/16/04/166071604.db2.gz YWDOJNANUJWVCW-GQCTYLIASA-N 1 0 99.133 0.607 50 30 ACEARO C[N+](=O)Cc1ccc([N+](=O)[O-])o1 2665337 166072988 /nfs/dbraw/zinc/07/29/88/166072988.db2.gz XIELUBTUPNHUBE-DAXSKMNVSA-N 1 0 170.124 0.747 50 30 ACEARO C1CC[NH+](C[C@H]2CO2)C1 5066133 166090906 /nfs/dbraw/zinc/09/09/06/166090906.db2.gz WRGDZAIBNCGSKR-ZETCQYMHSA-N 1 0 127.187 0.481 50 30 ACEARO C1CC[NH+](C[C@H]2CO2)CC1 5066127 166091045 /nfs/dbraw/zinc/09/10/45/166091045.db2.gz JWYRPOYJRRHHIL-QMMMGPOBSA-N 1 0 141.214 0.871 50 30 ACEARO C1CC[NH+](C[C@@H]2CO2)C1 5066130 166091157 /nfs/dbraw/zinc/09/11/57/166091157.db2.gz WRGDZAIBNCGSKR-SSDOTTSWSA-N 1 0 127.187 0.481 50 30 ACEARO C1CC[NH+](C[C@@H]2CO2)CC1 5066125 166092462 /nfs/dbraw/zinc/09/24/62/166092462.db2.gz JWYRPOYJRRHHIL-MRVPVSSYSA-N 1 0 141.214 0.871 50 30 ACEARO C1C[NH+]=C(NC[C@@H]2CCCO2)C1 2660027 166095270 /nfs/dbraw/zinc/09/52/70/166095270.db2.gz JLHIIZFVTACDEJ-QMMMGPOBSA-N 1 0 168.240 0.947 50 30 ACEARO C1C[NH+]=C(NC[C@H]2CCCO2)C1 2660029 166095330 /nfs/dbraw/zinc/09/53/30/166095330.db2.gz JLHIIZFVTACDEJ-MRVPVSSYSA-N 1 0 168.240 0.947 50 30 ACEARO C1C[NH+](C[C@@H]2CO2)CCS1 97150287 166095559 /nfs/dbraw/zinc/09/55/59/166095559.db2.gz QUGHDRUSLXXOTQ-SSDOTTSWSA-N 1 0 159.254 0.434 50 30 in-vitro ACEARO C1C[NH+]2CCC1[C@@]1(CO1)C2 11114771 166095691 /nfs/dbraw/zinc/09/56/91/166095691.db2.gz TYCHQBRUARUTCL-QMMMGPOBSA-N 1 0 139.198 0.481 50 30 in-vitro ACEARO C1C[NH+]2CCC1[C@]1(CO1)C2 11114748 166095769 /nfs/dbraw/zinc/09/57/69/166095769.db2.gz TYCHQBRUARUTCL-MRVPVSSYSA-N 1 0 139.198 0.481 50 30 in-vitro ACEARO C1C[NH+](C[C@H]2CO2)CCS1 97150288 166096351 /nfs/dbraw/zinc/09/63/51/166096351.db2.gz QUGHDRUSLXXOTQ-ZETCQYMHSA-N 1 0 159.254 0.434 50 30 in-vitro ACEARO C=C(C)C(=O)OCC[N+](C)(C)C 2528019 166113500 /nfs/dbraw/zinc/11/35/00/166113500.db2.gz USFMMZYROHDWPJ-UHFFFAOYSA-N 1 0 172.248 0.812 50 30 in-vitro ACEARO C=C(C)C(=O)OCC[NH+](C)C 1577272 166113522 /nfs/dbraw/zinc/11/35/22/166113522.db2.gz JKNCOURZONDCGV-UHFFFAOYSA-N 1 0 157.213 0.667 50 30 investigational ACEARO C=C(C)C(=O)NCCC[NH+](C)C 2168315 166113922 /nfs/dbraw/zinc/11/39/22/166113922.db2.gz GDFCSMCGLZFNFY-UHFFFAOYSA-N 1 0 170.256 0.630 50 30 in-vitro ACEARO C=C(C)CNC(=S)N1CC[NH2+]CC1 2478766 166114892 /nfs/dbraw/zinc/11/48/92/166114892.db2.gz AVKUKVZDJXXTCE-UHFFFAOYSA-N 1 0 199.323 0.754 50 30 ACEARO C=C(C)C(=O)OCC[NH3+] 1841244 166115014 /nfs/dbraw/zinc/11/50/14/166115014.db2.gz QLIBJPGWWSHWBF-UHFFFAOYSA-N 1 0 129.159 0.064 50 30 in-vitro ACEARO C=C(C)C(=O)NCCC[N+](C)(C)C 2539428 166115219 /nfs/dbraw/zinc/11/52/19/166115219.db2.gz VZTGWJFIMGVKSN-UHFFFAOYSA-O 1 0 185.291 0.775 50 30 ACEARO C=C(C)C(=O)NCCC[NH3+] 2555292 166115329 /nfs/dbraw/zinc/11/53/29/166115329.db2.gz GUAQVFRUPZBRJQ-UHFFFAOYSA-N 1 0 142.202 0.028 50 30 ACEARO C=C(C)C[NH3+] 1664996 166116367 /nfs/dbraw/zinc/11/63/67/166116367.db2.gz VXDHQYLFEYUMFY-UHFFFAOYSA-N 1 0 71.123 0.521 50 30 in-vitro ACEARO C=C(C)CC[NH3+] 2565880 166116369 /nfs/dbraw/zinc/11/63/69/166116369.db2.gz NJTBJCGFHPFCQL-UHFFFAOYSA-N 1 0 85.150 0.911 50 30 ACEARO C=C(C)C[NH2+]C 2563335 166119142 /nfs/dbraw/zinc/11/91/42/166119142.db2.gz NOBVTKCADZWKHR-UHFFFAOYSA-N 1 0 85.150 0.782 50 30 ACEARO C=C(C)CN1CC[NH2+]CC1 19474108 166119649 /nfs/dbraw/zinc/11/96/49/166119649.db2.gz KFKOZGPFYSPNQZ-UHFFFAOYSA-N 1 0 140.230 0.468 50 30 ACEARO C=C(C)C[NH+]1CCC(C(N)=O)CC1 48368153 166121310 /nfs/dbraw/zinc/12/13/10/166121310.db2.gz OVSQHFNFIYVHNT-UHFFFAOYSA-N 1 0 182.267 0.760 50 30 ACEARO C=C(C)COCC[NH3+] 51864311 166123512 /nfs/dbraw/zinc/12/35/12/166123512.db2.gz PTLBSSHGCAVKNI-UHFFFAOYSA-N 1 0 115.176 0.538 50 30 in-vitro ACEARO C=C(C)CO[C@@H]1CC[NH2+]C1 14632061 166124459 /nfs/dbraw/zinc/12/44/59/166124459.db2.gz QWFAYEVJOYASHO-MRVPVSSYSA-N 1 0 141.214 0.941 50 30 in-vitro ACEARO C=C(C)C[C@H]([NH3+])CO 44463814 166125462 /nfs/dbraw/zinc/12/54/62/166125462.db2.gz KQHRVUHDVSRZHO-LURJTMIESA-N 1 0 115.176 0.272 50 30 ACEARO C=C(C)CO[C@H]1CC[NH2+]C1 14632063 166125968 /nfs/dbraw/zinc/12/59/68/166125968.db2.gz QWFAYEVJOYASHO-QMMMGPOBSA-N 1 0 141.214 0.941 50 30 in-vitro ACEARO C=C(C)C[C@@H]([NH3+])CO 44463815 166126288 /nfs/dbraw/zinc/12/62/88/166126288.db2.gz KQHRVUHDVSRZHO-ZCFIWIBFSA-N 1 0 115.176 0.272 50 30 ACEARO C=C(C)n1nc[n+](C(C)(C)C)n1 499498 166133146 /nfs/dbraw/zinc/13/31/46/166133146.db2.gz XWDQTYRJQTWHFH-UHFFFAOYSA-N 1 0 167.236 0.811 50 30 ACEARO C=C(CC)C[NH3+] 59409873 166134569 /nfs/dbraw/zinc/13/45/69/166134569.db2.gz ZYAKVPKYLCZNMF-UHFFFAOYSA-N 1 0 85.150 0.911 50 30 ACEARO C=C(Cl)C[NH3+] 95914967 166135881 /nfs/dbraw/zinc/13/58/81/166135881.db2.gz KRCDPKVWFBITBB-UHFFFAOYSA-N 1 0 91.541 0.698 50 30 in-vitro ACEARO C=C(F)C[NH3+] 66348017 166138836 /nfs/dbraw/zinc/13/88/36/166138836.db2.gz LMPNVBOFEQPGQD-UHFFFAOYSA-N 1 0 75.086 0.428 50 30 in-vitro ACEARO C=C1CC(C[NH3+])C1 16124546 166143230 /nfs/dbraw/zinc/14/32/30/166143230.db2.gz ZYTYWJHGVSRYNU-UHFFFAOYSA-N 1 0 97.161 0.911 50 30 ACEARO C=C1CC([NH3+])C1 20357618 166143284 /nfs/dbraw/zinc/14/32/84/166143284.db2.gz CCDBTPTWKSVCET-UHFFFAOYSA-N 1 0 83.134 0.664 50 30 ACEARO C=C1CC([NH2+]C)C1 47476116 166144445 /nfs/dbraw/zinc/14/44/45/166144445.db2.gz IAVNOPUJGMLCDB-UHFFFAOYSA-N 1 0 97.161 0.924 50 30 ACEARO C=C1CC[NH2+]CC1 33823113 166146997 /nfs/dbraw/zinc/14/69/97/166146997.db2.gz LPKIGDXRQSIQBA-UHFFFAOYSA-N 1 0 97.161 0.926 50 30 ACEARO C=C1CC[NH2+]C1 38972794 166147636 /nfs/dbraw/zinc/14/76/36/166147636.db2.gz XGJYZAAIQYBIKF-UHFFFAOYSA-N 1 0 83.134 0.536 50 30 ACEARO C=C1CCC[NH2+]C1 34478389 166147873 /nfs/dbraw/zinc/14/78/73/166147873.db2.gz DMICIZVPSKKBDO-UHFFFAOYSA-N 1 0 97.161 0.926 50 30 ACEARO C=CCC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-] 2047715 166161016 /nfs/dbraw/zinc/16/10/16/166161016.db2.gz LMDRHVQXMBGSGU-ZETCQYMHSA-N 1 0 199.254 0.112 50 30 in-vivo ACEARO C=CC(C)(C)[NH3+] 5355873 166162623 /nfs/dbraw/zinc/16/26/23/166162623.db2.gz RBRPAKDHMRWACJ-UHFFFAOYSA-N 1 0 85.150 0.910 50 30 ACEARO C=CCC(O)(C[NH3+])CC=C 4976895 166163403 /nfs/dbraw/zinc/16/34/03/166163403.db2.gz WZMOMSZBBJYAOE-UHFFFAOYSA-N 1 0 141.214 0.828 50 30 ACEARO C=CCC(=O)C[NH3+] 149300659 166163557 /nfs/dbraw/zinc/16/35/57/166163557.db2.gz IBNYYTBRYGHVOL-UHFFFAOYSA-N 1 0 99.133 0.090 50 30 ACEARO C=CCC(N)=[NH2+] 1433223 166164327 /nfs/dbraw/zinc/16/43/27/166164327.db2.gz HBZBZNLEVRPSRL-UHFFFAOYSA-N 1 0 84.122 0.498 50 30 ACEARO C=CCC1(O)CC[NH2+]CC1 4689997 166165469 /nfs/dbraw/zinc/16/54/69/166165469.db2.gz BYWHWKOPJSTPIT-UHFFFAOYSA-N 1 0 141.214 0.677 50 30 ACEARO C=CCC1C[NH2+]C1 116364512 166165827 /nfs/dbraw/zinc/16/58/27/166165827.db2.gz RXJXOVZCNNKSGW-UHFFFAOYSA-N 1 0 97.161 0.782 50 30 in-vitro ACEARO C=CCC[NH3+] 1532501 166166722 /nfs/dbraw/zinc/16/67/22/166166722.db2.gz ASVKKRLMJCWVQF-UHFFFAOYSA-N 1 0 71.123 0.521 50 30 in-vitro ACEARO C=CCCC[NH3+] 32182223 166166954 /nfs/dbraw/zinc/16/69/54/166166954.db2.gz UVBBCQLPTZEDHT-UHFFFAOYSA-N 1 0 85.150 0.911 50 30 in-vitro ACEARO C=CCCCOC1C[NH2+]C1 42769763 166167399 /nfs/dbraw/zinc/16/73/99/166167399.db2.gz QXELKRQMWCAPHS-UHFFFAOYSA-N 1 0 141.214 0.941 50 30 ACEARO C=CCC[NH2+]C 39271917 166167781 /nfs/dbraw/zinc/16/77/81/166167781.db2.gz QKWULNOMHKBBLA-UHFFFAOYSA-N 1 0 85.150 0.782 50 30 ACEARO C=CCCOCC[NH3+] 52599439 166167894 /nfs/dbraw/zinc/16/78/94/166167894.db2.gz SUTJRBJJAHYZQM-UHFFFAOYSA-N 1 0 115.176 0.538 50 30 in-vitro ACEARO C=CCCN1CC[NH2+]CC1 38522650 166168211 /nfs/dbraw/zinc/16/82/11/166168211.db2.gz AFCUQBVRWTYGJX-UHFFFAOYSA-N 1 0 140.230 0.468 50 30 in-vitro ACEARO C=CCC[NH2+]CCOC 53302853 166168398 /nfs/dbraw/zinc/16/83/98/166168398.db2.gz ZLALHXAWUHSBSJ-UHFFFAOYSA-N 1 0 129.203 0.799 50 30 ACEARO C=CCC[C@H]([NH3+])CN 34762572 166169893 /nfs/dbraw/zinc/16/98/93/166169893.db2.gz RGCMVVXOZMQXJQ-LURJTMIESA-N 1 0 114.192 0.239 50 30 in-vitro ACEARO C=CCC[C@@H]([NH3+])CN 34762576 166169993 /nfs/dbraw/zinc/16/99/93/166169993.db2.gz RGCMVVXOZMQXJQ-ZCFIWIBFSA-N 1 0 114.192 0.239 50 30 in-vitro ACEARO C=CCC[C@H]([NH3+])CO 70651521 166170351 /nfs/dbraw/zinc/17/03/51/166170351.db2.gz XRZOFEYIXZMXAT-LURJTMIESA-N 1 0 115.176 0.272 50 30 ACEARO C=CCC[C@@H]([NH3+])CO 70651522 166170645 /nfs/dbraw/zinc/17/06/45/166170645.db2.gz XRZOFEYIXZMXAT-ZCFIWIBFSA-N 1 0 115.176 0.272 50 30 ACEARO C=CCN(CC=C)C(=O)[C@@H](C)[NH3+] 19504701 166171293 /nfs/dbraw/zinc/17/12/93/166171293.db2.gz XHJCUXAEJCDHRA-MRVPVSSYSA-N 1 0 168.240 0.534 50 30 ACEARO C=CC[NH3+] 17654097 166171455 /nfs/dbraw/zinc/17/14/55/166171455.db2.gz VVJKKWFAADXIJK-UHFFFAOYSA-N 1 0 57.096 0.131 50 30 in-vitro ACEARO C=CCN(CC=C)CC[NH3+] 23352662 166171742 /nfs/dbraw/zinc/17/17/42/166171742.db2.gz CHWMPPNDIBLYMB-UHFFFAOYSA-N 1 0 140.230 0.619 50 30 in-vitro ACEARO C=CCN(CC=C)C(=O)C[NH3+] 19802574 166171945 /nfs/dbraw/zinc/17/19/45/166171945.db2.gz FAGIBPGTHKIZAY-UHFFFAOYSA-N 1 0 154.213 0.146 50 30 ACEARO C=CCN(CC=C)C(=O)[C@@H]1CCC[NH2+]1 19518099 166172055 /nfs/dbraw/zinc/17/20/55/166172055.db2.gz XRFUKMBIOHDLDU-JTQLQIEISA-N 1 0 194.278 0.939 50 30 ACEARO C=CCN(CC=C)C(=O)[C@H](C)[NH3+] 19504702 166172118 /nfs/dbraw/zinc/17/21/18/166172118.db2.gz XHJCUXAEJCDHRA-QMMMGPOBSA-N 1 0 168.240 0.534 50 30 ACEARO C=CC[N@H+](CC(N)=O)CC(C)C 69452684 166172147 /nfs/dbraw/zinc/17/21/47/166172147.db2.gz PXTBPDNNIPIBHA-UHFFFAOYSA-N 1 0 170.256 0.616 50 30 ACEARO C=CCN(C)CC[NH2+]CC 52144941 166172599 /nfs/dbraw/zinc/17/25/99/166172599.db2.gz BLFGTCLYARJDIH-UHFFFAOYSA-N 1 0 142.246 0.714 50 30 in-vitro ACEARO C=CC[NH+](CC=C)CCO 1674259 166173120 /nfs/dbraw/zinc/17/31/20/166173120.db2.gz NSXPSOZPCYEURW-UHFFFAOYSA-N 1 0 141.214 0.653 50 30 in-vitro ACEARO C=CCN(CC=C)C(=O)C[NH2+]C 19437322 166173153 /nfs/dbraw/zinc/17/31/53/166173153.db2.gz BGTCGSNVQNTAKB-UHFFFAOYSA-N 1 0 168.240 0.406 50 30 ACEARO C=CCN(CC=C)C(=O)CC[NH3+] 19474363 166173252 /nfs/dbraw/zinc/17/32/52/166173252.db2.gz NIULVLDRIXKXIT-UHFFFAOYSA-N 1 0 168.240 0.536 50 30 ACEARO C=CCN(CC=C)C(N)=[NH2+] 73640620 166173414 /nfs/dbraw/zinc/17/34/14/166173414.db2.gz IKLZKOIQPGTTFV-UHFFFAOYSA-N 1 0 139.202 0.554 50 30 ACEARO C=CC[N@H+](C)CCO 5913415 166173435 /nfs/dbraw/zinc/17/34/35/166173435.db2.gz ZONBMWRPZHKNBV-UHFFFAOYSA-N 1 0 115.176 0.097 50 30 ACEARO C=CC[NH+](C)C 1665000 166173550 /nfs/dbraw/zinc/17/35/50/166173550.db2.gz GBCKRQRXNXQQPW-UHFFFAOYSA-N 1 0 85.150 0.734 50 30 in-vitro ACEARO C=CC[N@H+](C)CCCNC(=O)/C=N/O 2215585 166174476 /nfs/dbraw/zinc/17/44/76/166174476.db2.gz SBHAPPAEDOSGBF-DHZHZOJOSA-N 1 0 199.254 0.071 50 30 ACEARO C=CCN(CC=C)C(=O)C(C)(C)[NH3+] 40920357 166174485 /nfs/dbraw/zinc/17/44/85/166174485.db2.gz IWYNXOYVXMDTNE-UHFFFAOYSA-N 1 0 182.267 0.924 50 30 ACEARO C=CCN(CC=C)C(=O)[C@H]1CCC[NH2+]1 19518100 166174506 /nfs/dbraw/zinc/17/45/06/166174506.db2.gz XRFUKMBIOHDLDU-SNVBAGLBSA-N 1 0 194.278 0.939 50 30 ACEARO C=CC[N@@H+](CCO)C(C)C 49801996 166175129 /nfs/dbraw/zinc/17/51/29/166175129.db2.gz KYLRITGUBWGZQQ-UHFFFAOYSA-N 1 0 143.230 0.875 50 30 ACEARO C=CC[NH+]1CCC(O)CC1 39274700 166175329 /nfs/dbraw/zinc/17/53/29/166175329.db2.gz GKRZXCZNLFSUDI-UHFFFAOYSA-N 1 0 141.214 0.629 50 30 ACEARO C=CCN1CCC[C@@H]1C[NH3+] 19371701 166175794 /nfs/dbraw/zinc/17/57/94/166175794.db2.gz HTGKTSVPJJNEMQ-MRVPVSSYSA-N 1 0 140.230 0.596 50 30 ACEARO C=CCN(Cc1ccco1)C(=O)C[NH3+] 32008899 166175939 /nfs/dbraw/zinc/17/59/39/166175939.db2.gz MJFVBABKWSLDNT-UHFFFAOYSA-N 1 0 194.234 0.753 50 30 ACEARO C=CC[NH+]1CCC(C(N)=O)CC1 72318906 166176148 /nfs/dbraw/zinc/17/61/48/166176148.db2.gz ILHHQEZUHFVLJM-UHFFFAOYSA-N 1 0 168.240 0.370 50 30 ACEARO C=CC[N@H+]1CC[C@@H](CO)C1 29865894 166179403 /nfs/dbraw/zinc/17/94/03/166179403.db2.gz YBRJLPHATQNWJL-MRVPVSSYSA-N 1 0 141.214 0.487 50 30 in-vitro ACEARO C=CCN1C[C@H](C)[NH2+]C[C@H]1C 25695770 166179412 /nfs/dbraw/zinc/17/94/12/166179412.db2.gz VKUXNUOPPQWDMV-DTWKUNHWSA-N 1 0 154.257 0.855 50 30 in-vitro ACEARO C=CCN1CC[NH2+]CC1 19363026 166179874 /nfs/dbraw/zinc/17/98/74/166179874.db2.gz ZWAQJGHGPPDZSF-UHFFFAOYSA-N 1 0 126.203 0.078 50 30 in-vitro ACEARO C=CCN1CCC[C@H]1C[NH3+] 22590734 166180156 /nfs/dbraw/zinc/18/01/56/166180156.db2.gz HTGKTSVPJJNEMQ-QMMMGPOBSA-N 1 0 140.230 0.596 50 30 in-vitro ACEARO C=CC[NH2+]C 1845915 166180324 /nfs/dbraw/zinc/18/03/24/166180324.db2.gz IOXXVNYDGIXMIP-UHFFFAOYSA-N 1 0 71.123 0.392 50 30 in-vitro ACEARO C=CC[N@H+]1CC[C@H](CO)C1 29865896 166180423 /nfs/dbraw/zinc/18/04/23/166180423.db2.gz YBRJLPHATQNWJL-QMMMGPOBSA-N 1 0 141.214 0.487 50 30 in-vitro ACEARO C=CC[N@H+]1CC[C@H](C[NH3+])C1 40543300 166180475 /nfs/dbraw/zinc/18/04/75/166180475.db2.gz SQSLLTYAXASINB-MRVPVSSYSA-N 1 0 140.230 0.453 50 30 in-vitro ACEARO C=CC[N@H+]1CCC[C@H]1C(N)=O 39064946 166180630 /nfs/dbraw/zinc/18/06/30/166180630.db2.gz ZGZQWSVXYXKBBX-ZETCQYMHSA-N 1 0 154.213 0.122 50 30 ACEARO C=CCN1CC[NH+](CC=C)CC1 19366242 166180861 /nfs/dbraw/zinc/18/08/61/166180861.db2.gz CHAQCCZFQZMBCQ-UHFFFAOYSA-N 1 0 166.268 0.976 50 30 ACEARO C=CCNC(=O)C[N@@H+](CC)C1CC1 32804118 166182723 /nfs/dbraw/zinc/18/27/23/166182723.db2.gz DOETURKTFFHDPF-UHFFFAOYSA-N 1 0 182.267 0.773 50 30 ACEARO C=CCNC(=O)C1CC[NH2+]CC1 21952880 166182906 /nfs/dbraw/zinc/18/29/06/166182906.db2.gz ULXRILNDQCOQLE-UHFFFAOYSA-N 1 0 168.240 0.288 50 30 ACEARO C=CCNC(=O)C(C)(C)[NH3+] 19672323 166183276 /nfs/dbraw/zinc/18/32/76/166183276.db2.gz KYYFVGOSMTXZHU-UHFFFAOYSA-N 1 0 142.202 0.026 50 30 ACEARO C=CCNC(=O)C[NH+]1CCCCC1 40161462 166183842 /nfs/dbraw/zinc/18/38/42/166183842.db2.gz KIOLCKSVYHUVCH-UHFFFAOYSA-N 1 0 182.267 0.775 50 30 ACEARO C=CCNC(=O)[C@@H](C)[NH+]1CCCC1 69459014 166183887 /nfs/dbraw/zinc/18/38/87/166183887.db2.gz DFDMWKRLRWUVJZ-SECBINFHSA-N 1 0 182.267 0.773 50 30 ACEARO C=CCNC(=O)N(C)CCC[NH+](C)C 95467170 166184185 /nfs/dbraw/zinc/18/41/85/166184185.db2.gz AAOVYGYALKRIJP-UHFFFAOYSA-N 1 0 199.298 0.766 50 30 ACEARO C=CCNC(=O)[C@H]1CCC[NH2+]C1 19489077 166184715 /nfs/dbraw/zinc/18/47/15/166184715.db2.gz XSUKUENDPLQPIR-QMMMGPOBSA-N 1 0 168.240 0.288 50 30 ACEARO C=CCNC(=O)[C@H]1CCC[NH2+]1 19519013 166184894 /nfs/dbraw/zinc/18/48/94/166184894.db2.gz GZISHWNZSCLKLM-SSDOTTSWSA-N 1 0 154.213 0.041 50 30 ACEARO C=CC[NH2+]C1CC1 41582506 166185193 /nfs/dbraw/zinc/18/51/93/166185193.db2.gz DSZJHTGYRGFVKI-UHFFFAOYSA-N 1 0 97.161 0.924 50 30 in-vitro ACEARO C=CCNC(=O)[C@@H]1CCC[NH2+]1 11754364 166185202 /nfs/dbraw/zinc/18/52/02/166185202.db2.gz GZISHWNZSCLKLM-ZETCQYMHSA-N 1 0 154.213 0.041 50 30 ACEARO C=CCNC(=O)[C@@H]1CCCC[NH2+]1 19436381 166185297 /nfs/dbraw/zinc/18/52/97/166185297.db2.gz KCFQYMKLWXDPDY-QMMMGPOBSA-N 1 0 168.240 0.431 50 30 ACEARO C=CCNC(=O)[C@@H]([NH3+])C(C)C 11958258 166185492 /nfs/dbraw/zinc/18/54/92/166185492.db2.gz LZMHBKIIJIZBFY-ZETCQYMHSA-N 1 0 156.229 0.272 50 30 ACEARO C=CCNC(=O)[C@H](C)N1CCOCC1 58140674 166186235 /nfs/dbraw/zinc/18/62/35/166186235.db2.gz RNVJKCWUKKEWSD-VIFPVBQESA-N 1 0 198.266 0.009 50 30 ACEARO C=CC[NH2+]C1CCN(C)CC1 8375711 166186267 /nfs/dbraw/zinc/18/62/67/166186267.db2.gz LRFVAKYIFWLXLN-UHFFFAOYSA-N 1 0 154.257 0.856 50 30 ACEARO C=CCNC(=O)[C@@H]1CCC[NH2+]C1 19489076 166186361 /nfs/dbraw/zinc/18/63/61/166186361.db2.gz XSUKUENDPLQPIR-MRVPVSSYSA-N 1 0 168.240 0.288 50 30 ACEARO C=CC[NH2+]CC=C 1577263 166187498 /nfs/dbraw/zinc/18/74/98/166187498.db2.gz DYUWTXWIYMHBQS-UHFFFAOYSA-N 1 0 97.161 0.948 50 30 in-vitro ACEARO C=CC[NH2+]CC 1727828 166187593 /nfs/dbraw/zinc/18/75/93/166187593.db2.gz PUUULGNNRPBVBA-UHFFFAOYSA-N 1 0 85.150 0.782 50 30 in-vitro ACEARO C=CC[NH2+]CCC(=O)NCC 19736994 166187620 /nfs/dbraw/zinc/18/76/20/166187620.db2.gz LMSKVYLYLIBHJU-UHFFFAOYSA-N 1 0 156.229 0.288 50 30 ACEARO C=CC[NH2+]CCC(=O)OCC 19736930 166187641 /nfs/dbraw/zinc/18/76/41/166187641.db2.gz INQFIHXHEMNAHH-UHFFFAOYSA-N 1 0 157.213 0.715 50 30 ACEARO C=CC[NH2+]CCC(=O)OC 19736929 166187892 /nfs/dbraw/zinc/18/78/92/166187892.db2.gz DEYVYXCZEYFXJG-UHFFFAOYSA-N 1 0 143.186 0.325 50 30 in-vitro ACEARO C=CC[NH2+]CC#CC 2509944 166188379 /nfs/dbraw/zinc/18/83/79/166188379.db2.gz LIIACOIRPHMPON-UHFFFAOYSA-N 1 0 109.172 0.785 50 30 in-vitro ACEARO C=CC[NH2+][C@@H]1CCOC1 70962367 166190751 /nfs/dbraw/zinc/19/07/51/166190751.db2.gz FJNSXLGTIWOJCN-SSDOTTSWSA-N 1 0 127.187 0.551 50 30 in-vitro ACEARO C=CC[NH2+][C@@H](C)COC 49799873 166191032 /nfs/dbraw/zinc/19/10/32/166191032.db2.gz VTEULDVMYKUXRC-ZETCQYMHSA-N 1 0 129.203 0.797 50 30 ACEARO C=CC[NH2+]Cc1cnn(C)c1 20074894 166191048 /nfs/dbraw/zinc/19/10/48/166191048.db2.gz NWSULOULOSNMSE-UHFFFAOYSA-N 1 0 151.213 0.696 50 30 ACEARO C=CC[NH2+][C@@]1(C)CCS(=O)(=O)C1 3865817 166191300 /nfs/dbraw/zinc/19/13/00/166191300.db2.gz ORJPJRJOQNUOPX-QMMMGPOBSA-N 1 0 189.280 0.339 50 30 ACEARO C=CC[NH2+][C@H]1CCOC1 70962368 166191741 /nfs/dbraw/zinc/19/17/41/166191741.db2.gz FJNSXLGTIWOJCN-ZETCQYMHSA-N 1 0 127.187 0.551 50 30 in-vitro ACEARO C=CC[NH2+][C@H](C)COC 49799874 166192552 /nfs/dbraw/zinc/19/25/52/166192552.db2.gz VTEULDVMYKUXRC-SSDOTTSWSA-N 1 0 129.203 0.797 50 30 ACEARO C=CC[NH2+][C@H]1CCC[C@@H]1O 37489972 166193111 /nfs/dbraw/zinc/19/31/11/166193111.db2.gz CWJNAZOHFVTWAN-YUMQZZPRSA-N 1 0 141.214 0.675 50 30 ACEARO C=CCOCCOC[C@@H]1CC[NH2+]C1 42772092 166195901 /nfs/dbraw/zinc/19/59/01/166195901.db2.gz PUTQTBPLZOJNIB-SNVBAGLBSA-N 1 0 185.267 0.815 50 30 ACEARO C=CCOC1C[NH2+]C1 42769751 166195910 /nfs/dbraw/zinc/19/59/10/166195910.db2.gz CYEPCOCPXFHKSW-UHFFFAOYSA-N 1 0 113.160 0.161 50 30 ACEARO C=CCOC[C@H]1CC[NH2+]C1 42771704 166195918 /nfs/dbraw/zinc/19/59/18/166195918.db2.gz DXIFADKFVPGFNF-QMMMGPOBSA-N 1 0 141.214 0.799 50 30 ACEARO C=CCOCC[N+](C)(C)C 3184366 166195925 /nfs/dbraw/zinc/19/59/25/166195925.db2.gz RBJMGOJUIRIVKD-UHFFFAOYSA-N 1 0 144.238 0.895 50 30 ACEARO C=CCOC[C@@H]1CC[NH2+]C1 42771700 166195965 /nfs/dbraw/zinc/19/59/65/166195965.db2.gz DXIFADKFVPGFNF-MRVPVSSYSA-N 1 0 141.214 0.799 50 30 ACEARO C=CCOCC[NH3+] 1604093 166196000 /nfs/dbraw/zinc/19/60/00/166196000.db2.gz RSHBLZQBIVURPD-UHFFFAOYSA-N 1 0 101.149 0.148 50 30 ACEARO C=CCOCCC[NH3+] 38362816 166196034 /nfs/dbraw/zinc/19/60/34/166196034.db2.gz NIGGRFSYIUCXTE-UHFFFAOYSA-N 1 0 115.176 0.538 50 30 ACEARO C=CCOCC[NH2+]CCOCC=C 96180988 166196040 /nfs/dbraw/zinc/19/60/40/166196040.db2.gz UCADRVJHSQKOAU-UHFFFAOYSA-N 1 0 185.267 0.981 50 30 ACEARO C=CCO[C@@H]1CCC[NH2+]C1 14631559 166196052 /nfs/dbraw/zinc/19/60/52/166196052.db2.gz POGYCNKVDQXIEW-MRVPVSSYSA-N 1 0 141.214 0.941 50 30 in-vitro ACEARO C=CCO[C@@H]1CC[NH2+]C1 14632005 166196079 /nfs/dbraw/zinc/19/60/79/166196079.db2.gz UGFDHSFHFFLSTQ-SSDOTTSWSA-N 1 0 127.187 0.551 50 30 in-vitro ACEARO C=CCOCCOC[C@H]1CC[NH2+]C1 42772097 166196087 /nfs/dbraw/zinc/19/60/87/166196087.db2.gz PUTQTBPLZOJNIB-JTQLQIEISA-N 1 0 185.267 0.815 50 30 ACEARO C=CCOCCO[C@@H]1CC[NH2+]C1 42776056 166196088 /nfs/dbraw/zinc/19/60/88/166196088.db2.gz JHHUMHIIKLVEBT-SECBINFHSA-N 1 0 171.240 0.568 50 30 ACEARO C=CCOCCOC1CC[NH2+]CC1 42776040 166196148 /nfs/dbraw/zinc/19/61/48/166196148.db2.gz DFWXROZDAAJGMG-UHFFFAOYSA-N 1 0 185.267 0.958 50 30 ACEARO C=CCOCCO[C@@H]1CCC[NH2+]C1 42776032 166196156 /nfs/dbraw/zinc/19/61/56/166196156.db2.gz MHNMMXZNBIXISY-SNVBAGLBSA-N 1 0 185.267 0.958 50 30 ACEARO C=CCOC1CC[NH2+]CC1 14631870 166196174 /nfs/dbraw/zinc/19/61/74/166196174.db2.gz LCFXXIPJMGFPAP-UHFFFAOYSA-N 1 0 141.214 0.941 50 30 in-vitro ACEARO C=CCO[C@@H](C)C[NH3+] 44018802 166196260 /nfs/dbraw/zinc/19/62/60/166196260.db2.gz PKIQCQJDGKHCAS-LURJTMIESA-N 1 0 115.176 0.536 50 30 in-vitro ACEARO C=CCOCCO[C@H]1CCC[NH2+]C1 42776036 166196284 /nfs/dbraw/zinc/19/62/84/166196284.db2.gz MHNMMXZNBIXISY-JTQLQIEISA-N 1 0 185.267 0.958 50 30 ACEARO C=CCO[C@H](C)C[NH3+] 52598887 166196774 /nfs/dbraw/zinc/19/67/74/166196774.db2.gz PKIQCQJDGKHCAS-ZCFIWIBFSA-N 1 0 115.176 0.536 50 30 in-vitro ACEARO C=CCO[C@H]1CC[NH2+]C1 14632007 166197176 /nfs/dbraw/zinc/19/71/76/166197176.db2.gz UGFDHSFHFFLSTQ-ZETCQYMHSA-N 1 0 127.187 0.551 50 30 in-vitro ACEARO C=CCO[C@H]1CCC[NH2+]C1 14631561 166197209 /nfs/dbraw/zinc/19/72/09/166197209.db2.gz POGYCNKVDQXIEW-QMMMGPOBSA-N 1 0 141.214 0.941 50 30 in-vitro ACEARO C=CCOc1coc(C[NH3+])cc1=O 36262814 166198331 /nfs/dbraw/zinc/19/83/31/166198331.db2.gz CNAQQSNASUJZBR-UHFFFAOYSA-N 1 0 181.191 0.663 50 30 ACEARO C=CCSCC[NH3+] 19504297 166198408 /nfs/dbraw/zinc/19/84/08/166198408.db2.gz MMWBFUNZJZFKBS-UHFFFAOYSA-N 1 0 117.217 0.864 50 30 in-vitro ACEARO C=CC[C@@H](C)[NH3+] 34175987 166198794 /nfs/dbraw/zinc/19/87/94/166198794.db2.gz BPIDLOWRIYHHBQ-RXMQYKEDSA-N 1 0 85.150 0.910 50 30 in-vitro ACEARO C=CCSc1nc(N)cc(N)[nH+]1 6856160 166199171 /nfs/dbraw/zinc/19/91/71/166199171.db2.gz SQHWGEFDMWMZER-UHFFFAOYSA-N 1 0 182.252 0.919 50 30 ACEARO C=CC[C@@H]([NH3+])CC(=O)OC 97756939 166199429 /nfs/dbraw/zinc/19/94/29/166199429.db2.gz XBGLMCWXHVJSLE-ZCFIWIBFSA-N 1 0 143.186 0.453 50 30 ACEARO C=CC[C@@H](C[NH3+])CO 75519007 166200095 /nfs/dbraw/zinc/20/00/95/166200095.db2.gz CZUIGKJWYZGBRL-LURJTMIESA-N 1 0 115.176 0.130 50 30 in-vitro ACEARO C=CC[C@H](C)[NH3+] 34175986 166202409 /nfs/dbraw/zinc/20/24/09/166202409.db2.gz BPIDLOWRIYHHBQ-YFKPBYRVSA-N 1 0 85.150 0.910 50 30 in-vitro ACEARO C=CC[C@H](C[NH3+])CO 75519012 166203608 /nfs/dbraw/zinc/20/36/08/166203608.db2.gz CZUIGKJWYZGBRL-ZCFIWIBFSA-N 1 0 115.176 0.130 50 30 in-vitro ACEARO C=CC[N+](C)(C)C 1682433 166206889 /nfs/dbraw/zinc/20/68/89/166206889.db2.gz KGVWWFCEYXERAE-UHFFFAOYSA-N 1 0 100.185 0.879 50 30 in-vivo ACEARO C=CC[n+]1ccn(C)c1 12359323 166208280 /nfs/dbraw/zinc/20/82/80/166208280.db2.gz WWVMHGUBIOZASN-UHFFFAOYSA-N 1 0 123.179 0.499 50 30 in-vitro ACEARO C=COC(=O)C[N+](C)(C)C 3106396 166210560 /nfs/dbraw/zinc/21/05/60/166210560.db2.gz WMORWNOOGGHFLK-UHFFFAOYSA-N 1 0 144.194 0.379 50 30 ACEARO C=CC[n+]1ncn(C(C)(C)C)n1 52204 166210786 /nfs/dbraw/zinc/21/07/86/166210786.db2.gz MIRYGZMLPDJECY-UHFFFAOYSA-N 1 0 167.236 0.507 50 30 ACEARO C=C[C@@H](C)[C@H]([NH3+])C(=O)OC 69553420 166212798 /nfs/dbraw/zinc/21/27/98/166212798.db2.gz FBJOIJMLWUNGFB-RITPCOANSA-N 1 0 143.186 0.309 50 30 in-vitro ACEARO C=C[C@@H](C)[NH2+]C 34241198 166212950 /nfs/dbraw/zinc/21/29/50/166212950.db2.gz PMGNVDPARHYFIN-RXMQYKEDSA-N 1 0 85.150 0.780 50 30 in-vitro ACEARO C=C[C@@H](C)[C@@H]([NH3+])C(=O)OC 69553423 166212963 /nfs/dbraw/zinc/21/29/63/166212963.db2.gz FBJOIJMLWUNGFB-PHDIDXHHSA-N 1 0 143.186 0.309 50 30 in-vitro ACEARO C=C[C@@H](C)[NH3+] 34593547 166213305 /nfs/dbraw/zinc/21/33/05/166213305.db2.gz JDCBWJCUHSVVMN-SCSAIBSYSA-N 1 0 71.123 0.520 50 30 ACEARO C=C[C@@H]1CC[NH2+]C1 34370809 166214268 /nfs/dbraw/zinc/21/42/68/166214268.db2.gz UIRSDPGHIARUJZ-ZCFIWIBFSA-N 1 0 97.161 0.782 50 30 in-vitro ACEARO C=C[C@@H]1CC[C@@H]([NH3+])[C@@H](O)C1 170624045 166214415 /nfs/dbraw/zinc/21/44/15/166214415.db2.gz UNVMHXUHSBMTLX-PRJMDXOYSA-N 1 0 141.214 0.661 50 30 ACEARO C=C[C@@H]1CC[C@@H]([NH3+])[C@H](O)C1 5725913 166215040 /nfs/dbraw/zinc/21/50/40/166215040.db2.gz UNVMHXUHSBMTLX-BWZBUEFSSA-N 1 0 141.214 0.661 50 30 ACEARO C=C[C@@H]([NH3+])COC 83946446 166215091 /nfs/dbraw/zinc/21/50/91/166215091.db2.gz MYBIZBWJJKFVQW-RXMQYKEDSA-N 1 0 101.149 0.146 50 30 in-vitro ACEARO C=C[C@@H]([NH3+])CC 6411885 166215139 /nfs/dbraw/zinc/21/51/39/166215139.db2.gz QQNANNQWXIBBTR-RXMQYKEDSA-N 1 0 85.150 0.910 50 30 ACEARO C=C[C@@H]1CCC[NH2+]1 59659371 166215140 /nfs/dbraw/zinc/21/51/40/166215140.db2.gz XNVAUNOSRHPXCY-ZCFIWIBFSA-N 1 0 97.161 0.924 50 30 ACEARO C=C[C@@H](O)C[NH+](CC)CC 396304 166215182 /nfs/dbraw/zinc/21/51/82/166215182.db2.gz PXEWDINPVYAYHP-MRVPVSSYSA-N 1 0 143.230 0.875 50 30 ACEARO C=C[C@@H]1CC[C@H]([NH3+])[C@H](O)C1 5725904 166215300 /nfs/dbraw/zinc/21/53/00/166215300.db2.gz UNVMHXUHSBMTLX-GJMOJQLCSA-N 1 0 141.214 0.661 50 30 ACEARO C=C[C@@H]1CC[C@H]([NH3+])[C@@H](O)C1 170624047 166215408 /nfs/dbraw/zinc/21/54/08/166215408.db2.gz UNVMHXUHSBMTLX-CSMHCCOUSA-N 1 0 141.214 0.661 50 30 ACEARO C=C[C@H](C)[C@@H]([NH3+])C(=O)OC 69553421 166217808 /nfs/dbraw/zinc/21/78/08/166217808.db2.gz FBJOIJMLWUNGFB-NTSWFWBYSA-N 1 0 143.186 0.309 50 30 in-vitro ACEARO C=C[C@H](C)[NH2+]C 34241197 166217837 /nfs/dbraw/zinc/21/78/37/166217837.db2.gz PMGNVDPARHYFIN-YFKPBYRVSA-N 1 0 85.150 0.780 50 30 in-vitro ACEARO C=C[C@H](C)[NH3+] 34115094 166217978 /nfs/dbraw/zinc/21/79/78/166217978.db2.gz JDCBWJCUHSVVMN-BYPYZUCNSA-N 1 0 71.123 0.520 50 30 ACEARO C=C[C@H]([NH3+])CC 1691445 166218949 /nfs/dbraw/zinc/21/89/49/166218949.db2.gz QQNANNQWXIBBTR-YFKPBYRVSA-N 1 0 85.150 0.910 50 30 ACEARO C=C[C@H]([NH3+])COC 83946447 166219640 /nfs/dbraw/zinc/21/96/40/166219640.db2.gz MYBIZBWJJKFVQW-YFKPBYRVSA-N 1 0 101.149 0.146 50 30 in-vitro ACEARO C=C[C@H](C)[C@H]([NH3+])C(=O)OC 69553418 166219701 /nfs/dbraw/zinc/21/97/01/166219701.db2.gz FBJOIJMLWUNGFB-WDSKDSINSA-N 1 0 143.186 0.309 50 30 in-vitro ACEARO C=C[C@H](O)C[NH+](CC)CC 396305 166220143 /nfs/dbraw/zinc/22/01/43/166220143.db2.gz PXEWDINPVYAYHP-QMMMGPOBSA-N 1 0 143.230 0.875 50 30 ACEARO C=C[C@H]1CCC[NH2+]1 59659373 166220553 /nfs/dbraw/zinc/22/05/53/166220553.db2.gz XNVAUNOSRHPXCY-LURJTMIESA-N 1 0 97.161 0.924 50 30 ACEARO C=C[C@H]1CC[NH2+]C1 32302125 166221194 /nfs/dbraw/zinc/22/11/94/166221194.db2.gz UIRSDPGHIARUJZ-LURJTMIESA-N 1 0 97.161 0.782 50 30 in-vitro ACEARO C=Cc1ccc(C)[n+](CC(N)=O)c1 96191836 166223355 /nfs/dbraw/zinc/22/33/55/166223355.db2.gz TUKPVVIPHWRSKX-UHFFFAOYSA-O 1 0 177.227 0.411 50 30 ACEARO CC(=CCc1ccco1)N=NC(N)=[NH2+] 35176788 166229772 /nfs/dbraw/zinc/22/97/72/166229772.db2.gz FFWSLJNMVAQYRJ-RKEQOFPCSA-N 1 0 192.222 0.942 50 30 ACEARO CC(=O)C1=CC[N@H+](C)CC1 3164350 166237150 /nfs/dbraw/zinc/23/71/50/166237150.db2.gz YYJCSIKNHFNEQM-UHFFFAOYSA-N 1 0 139.198 0.837 50 30 ACEARO CC(=O)C[n+]1ccccc1 1712526 166246950 /nfs/dbraw/zinc/24/69/50/166246950.db2.gz UMXSWZIKKAZRTE-UHFFFAOYSA-N 1 0 136.174 0.563 50 30 in-vitro ACEARO CC(=O)C[N+]1=C(C)c2cccn2CC1 1831902 166247921 /nfs/dbraw/zinc/24/79/21/166247921.db2.gz JHQLWJOXSUGFNT-UHFFFAOYSA-N 1 0 191.254 0.912 50 30 ACEARO CC(=O)C[N+](C)(C)C 1736015 166248225 /nfs/dbraw/zinc/24/82/25/166248225.db2.gz LFWNPKYGVKNNAB-UHFFFAOYSA-N 1 0 116.184 0.282 50 30 endogenous,in-man ACEARO CC(=O)C[n+]1ccccc1C 1578692 166248367 /nfs/dbraw/zinc/24/83/67/166248367.db2.gz MTHNLNOIXPPRBI-UHFFFAOYSA-N 1 0 150.201 0.872 50 30 ACEARO C=CCNC(=O)C1([NH3+])CCCCC1 19427948 166181842 /nfs/dbraw/zinc/18/18/42/166181842.db2.gz VOZYPOAFELOPFM-UHFFFAOYSA-N 1 0 182.267 0.950 50 30 in-vitro ACEARO CC(=O)c1cccc(NC(N)=[NH2+])c1 6614961 166328271 /nfs/dbraw/zinc/32/82/71/166328271.db2.gz IGHJRBBQKRWMQU-UHFFFAOYSA-N 1 0 177.207 0.794 50 30 in-vitro ACEARO CC(=O)c1sc(NC(N)=[NH2+])nc1C 83236050 166335434 /nfs/dbraw/zinc/33/54/34/166335434.db2.gz XHBAZMWWFLADIQ-UHFFFAOYSA-N 1 0 198.251 0.559 50 30 ACEARO CC(C)(C#N)C[NH3+] 75517188 166339893 /nfs/dbraw/zinc/33/98/93/166339893.db2.gz VFJGAQNGDVAFIC-UHFFFAOYSA-N 1 0 98.149 0.495 50 30 in-vitro ACEARO CC(C)(C)/C(N)=N\O 15937662 166343995 /nfs/dbraw/zinc/34/39/95/166343995.db2.gz CVOGFMYWFRFWEQ-UHFFFAOYSA-N 1 0 116.164 0.779 50 30 in-vitro ACEARO CC(C)(C[NH3+])CC#N 82631297 166394773 /nfs/dbraw/zinc/39/47/73/166394773.db2.gz JVCIPDZAMBNKBX-UHFFFAOYSA-N 1 0 112.176 0.885 50 30 ACEARO CCCO/N=C\c1cc[n+](OC)cc1 43761443 167009374 /nfs/dbraw/zinc/00/93/74/167009374.db2.gz LHBHXHIWTHUZPW-LUAWRHEFSA-N 1 0 195.242 0.793 50 30 ACEARO CCCOC(=O)C[N+](C)(C)C 5591243 167010236 /nfs/dbraw/zinc/01/02/36/167010236.db2.gz NHQQRQMGBGQPAL-UHFFFAOYSA-N 1 0 160.237 0.646 50 30 ACEARO CC[N@H+](C)C[C@@H]1CO1 37078787 167144971 /nfs/dbraw/zinc/14/49/71/167144971.db2.gz BVYSYNWYAWBXRT-ZCFIWIBFSA-N 1 0 115.176 0.337 50 30 in-vitro ACEARO CC[N@H+](C)C[C@H]1CO1 37078788 167147196 /nfs/dbraw/zinc/14/71/96/167147196.db2.gz BVYSYNWYAWBXRT-LURJTMIESA-N 1 0 115.176 0.337 50 30 in-vitro ACEARO CC[NH+](CC)CC#CCO 2567245 167163419 /nfs/dbraw/zinc/16/34/19/167163419.db2.gz ACGZBRWTWOZSFU-UHFFFAOYSA-N 1 0 141.214 0.324 50 30 in-vitro ACEARO CC[NH+](CC)C/C(N)=N/O 22010491 167163617 /nfs/dbraw/zinc/16/36/17/167163617.db2.gz HZXULNVBFPVHLU-UHFFFAOYSA-N 1 0 145.206 0.075 50 30 in-vitro ACEARO CC[NH+](CC)CC#CCOC(C)=O 2556442 167163983 /nfs/dbraw/zinc/16/39/83/167163983.db2.gz AQEDWWHCJSXKHP-UHFFFAOYSA-N 1 0 183.251 0.895 50 30 ACEARO CC[NH+](CC)CCNCCC#N 19736876 167165099 /nfs/dbraw/zinc/16/50/99/167165099.db2.gz SNLMPDMSCXQJJZ-UHFFFAOYSA-N 1 0 169.272 0.831 50 30 in-vitro ACEARO CC[NH+](CC)CCCNC(=O)CC#N 11948779 167167564 /nfs/dbraw/zinc/16/75/64/167167564.db2.gz GMAXPLZAXLQROQ-UHFFFAOYSA-N 1 0 197.282 0.748 50 30 ACEARO CC[NH+](CC)C[C@H]1CO1 4206515 167169672 /nfs/dbraw/zinc/16/96/72/167169672.db2.gz SBIDUCNDVPSWQT-ZETCQYMHSA-N 1 0 129.203 0.727 50 30 ACEARO CC[NH+](CC)C[C@@H]1CO1 2044102 167171217 /nfs/dbraw/zinc/17/12/17/167171217.db2.gz SBIDUCNDVPSWQT-SSDOTTSWSA-N 1 0 129.203 0.727 50 30 ACEARO CC[NH+]1CCC(C=O)CC1 54238661 167198127 /nfs/dbraw/zinc/19/81/27/167198127.db2.gz CJWYRHTUDJMLSU-UHFFFAOYSA-N 1 0 141.214 0.917 50 30 in-vitro ACEARO CC[NH+]1CCC(=NO)CC1 3896905 167198465 /nfs/dbraw/zinc/19/84/65/167198465.db2.gz IIQOVJQOSPDVCT-UHFFFAOYSA-N 1 0 142.202 0.932 50 30 in-vitro ACEARO CC[NH+]1CCC(N)(C#N)CC1 20178180 167202698 /nfs/dbraw/zinc/20/26/98/167202698.db2.gz OSKHEBDRYLYZPN-UHFFFAOYSA-N 1 0 153.229 0.323 50 30 in-vitro ACEARO CC[N@@H+]1CCC[C@@H](C=O)C1 19090835 167204878 /nfs/dbraw/zinc/20/48/78/167204878.db2.gz WBUCOQNOVATDCB-MRVPVSSYSA-N 1 0 141.214 0.917 50 30 in-vitro ACEARO CC[N@@H+]1CCC[C@H](C=O)C1 19090838 167206216 /nfs/dbraw/zinc/20/62/16/167206216.db2.gz WBUCOQNOVATDCB-QMMMGPOBSA-N 1 0 141.214 0.917 50 30 in-vitro ACEARO CC[NH+]1CCN(CCC#N)CC1 19423471 167212567 /nfs/dbraw/zinc/21/25/67/167212567.db2.gz XBRHNEAYPCDRAS-UHFFFAOYSA-N 1 0 167.256 0.538 50 30 ACEARO CC[NH+]1CCN(CC#N)CC1 19519256 167214528 /nfs/dbraw/zinc/21/45/28/167214528.db2.gz HUOKGKBTYCFARR-UHFFFAOYSA-N 1 0 153.229 0.147 50 30 ACEARO CC[NH2+]CCC#N 1694008 167263066 /nfs/dbraw/zinc/26/30/66/167263066.db2.gz RUVUQOOKKGVDNN-UHFFFAOYSA-N 1 0 98.149 0.510 50 30 in-vitro ACEARO CC[NH2+]C[C@@H](C)C#N 32627748 167268667 /nfs/dbraw/zinc/26/86/67/167268667.db2.gz MEMSLHNPBLAMRW-LURJTMIESA-N 1 0 112.176 0.756 50 30 in-vitro ACEARO CC[NH2+]C[C@H](C)C#N 32627751 167271537 /nfs/dbraw/zinc/27/15/37/167271537.db2.gz MEMSLHNPBLAMRW-ZCFIWIBFSA-N 1 0 112.176 0.756 50 30 in-vitro ACEARO CCOC(=O)C1(C#N)CC[NH2+]CC1 49805748 167324733 /nfs/dbraw/zinc/32/47/33/167324733.db2.gz UDRJSTYKNNFPAL-UHFFFAOYSA-N 1 0 182.223 0.443 50 30 ACEARO CCOC(=O)C[S+](C)C 5048572 167337628 /nfs/dbraw/zinc/33/76/28/167337628.db2.gz CEIAVIMWULHOEZ-UHFFFAOYSA-N 1 0 149.235 0.427 50 30 in-vitro ACEARO CCOC(=O)[C@@]1(C)CCC[N+]1=O 2525198 167356818 /nfs/dbraw/zinc/35/68/18/167356818.db2.gz IIPNDONTVPDUFZ-MRVPVSSYSA-N 1 0 171.196 0.683 50 30 in-vitro ACEARO CCOC(=O)[C@]1(C)CCC[N+]1=O 22309404 167366702 /nfs/dbraw/zinc/36/67/02/167366702.db2.gz IIPNDONTVPDUFZ-QMMMGPOBSA-N 1 0 171.196 0.683 50 30 in-vitro ACEARO CCO[C@@H]1C[C@H](NC(=[NH2+])NC)C1(C)C 72301911 167405502 /nfs/dbraw/zinc/40/55/02/167405502.db2.gz MQHUPDUREWMBNM-JGVFFNPUSA-N 1 0 199.298 0.724 50 30 ACEARO CC[C@@H](C)NC(=[NH2+])NCCOC 58363289 167449510 /nfs/dbraw/zinc/44/95/10/167449510.db2.gz MPJGFFFZEOEZGA-SSDOTTSWSA-N 1 0 173.260 0.336 50 30 ACEARO CC[C@H](CC#N)N1CC[NH2+]CC1 34434712 167639120 /nfs/dbraw/zinc/63/91/20/167639120.db2.gz SJLGSXHRODDHDW-SECBINFHSA-N 1 0 167.256 0.584 50 30 ACEARO CC[C@H](O)C#CCN1CC[NH+](C)CC1 19361696 167664796 /nfs/dbraw/zinc/66/47/96/167664796.db2.gz ABSOBNHEHFGVMZ-NSHDSACASA-N 1 0 196.294 0.008 50 30 ACEARO CC[N+]1(CC)CCOC(=O)C1 1666126 167712289 /nfs/dbraw/zinc/71/22/89/167712289.db2.gz KVYXLNWEAPRYCF-UHFFFAOYSA-N 1 0 158.221 0.400 50 30 in-vitro ACEARO CC[N+]1(CC#N)CCOCC1 301481 167712364 /nfs/dbraw/zinc/71/23/64/167712364.db2.gz JBYICOPFJDOJFU-UHFFFAOYSA-N 1 0 155.221 0.377 50 30 ACEARO CN(C)/C=N/[N+](C)(C)C 4051396 167820340 /nfs/dbraw/zinc/82/03/40/167820340.db2.gz WADISHCVEKFJQY-VOTSOKGWSA-N 1 0 130.215 0.198 50 30 ACEARO C[NH+](C)C1CCN(C(=O)CC#N)CC1 36192356 167831024 /nfs/dbraw/zinc/83/10/24/167831024.db2.gz ZFQALTITBUDSLV-UHFFFAOYSA-N 1 0 195.266 0.453 50 30 in-vitro ACEARO C[NH+](C)CCCC#N 1635559 167831511 /nfs/dbraw/zinc/83/15/11/167831511.db2.gz HCLFLZTVKYHLCF-UHFFFAOYSA-N 1 0 112.176 0.852 50 30 in-vitro ACEARO C[NH2+]C[C@@H](C)C#N 1672501 168003423 /nfs/dbraw/zinc/00/34/23/168003423.db2.gz MDRIRFWZWGSGFC-YFKPBYRVSA-N 1 0 98.149 0.365 50 30 ACEARO C[NH2+]C[C@@H](O)c1cccc(C#N)c1 145638423 168007159 /nfs/dbraw/zinc/00/71/59/168007159.db2.gz AQPLVWQWPYLUSH-SNVBAGLBSA-N 1 0 176.219 0.811 50 30 ACEARO C[NH2+]C[C@H](O)c1cccc(C#N)c1 145638639 168012449 /nfs/dbraw/zinc/01/24/49/168012449.db2.gz AQPLVWQWPYLUSH-JTQLQIEISA-N 1 0 176.219 0.811 50 30 ACEARO C[NH2+][C@@H](C)CC#N 13347087 168030336 /nfs/dbraw/zinc/03/03/36/168030336.db2.gz XZFPBAZANKQKHS-YFKPBYRVSA-N 1 0 98.149 0.508 50 30 ACEARO C[NH2+][C@@H]1CCC[C@H]1C#N 54822645 168041869 /nfs/dbraw/zinc/04/18/69/168041869.db2.gz IJRFANCSEQXUNT-NKWVEPMBSA-N 1 0 124.187 0.898 50 30 in-vitro ACEARO C[NH2+][C@@H]1CCC[C@@H]1C#N 54822643 168041937 /nfs/dbraw/zinc/04/19/37/168041937.db2.gz IJRFANCSEQXUNT-RNFRBKRXSA-N 1 0 124.187 0.898 50 30 in-vitro ACEARO C[NH2+][C@H](C)CC#N 13347091 168048673 /nfs/dbraw/zinc/04/86/73/168048673.db2.gz XZFPBAZANKQKHS-RXMQYKEDSA-N 1 0 98.149 0.508 50 30 ACEARO C[NH2+][C@H]1CCC[C@H]1C#N 54822646 168056685 /nfs/dbraw/zinc/05/66/85/168056685.db2.gz IJRFANCSEQXUNT-BQBZGAKWSA-N 1 0 124.187 0.898 50 30 in-vitro ACEARO C[NH2+][C@H]1CCC[C@@H]1C#N 54822644 168057764 /nfs/dbraw/zinc/05/77/64/168057764.db2.gz IJRFANCSEQXUNT-RQJHMYQMSA-N 1 0 124.187 0.898 50 30 in-vitro ACEARO CO/N=C/C[N+](C)(C)C 95115813 168074748 /nfs/dbraw/zinc/07/47/48/168074748.db2.gz WXFIUEZIGRAAEV-FNORWQNLSA-N 1 0 131.199 0.325 50 30 ACEARO CO/N=C/C1=CCC[NH2+]C1 3644614 168074778 /nfs/dbraw/zinc/07/47/78/168074778.db2.gz YIQBHPFHKPIDSO-RMKNXTFCSA-N 1 0 140.186 0.538 50 30 ACEARO CO/N=C1/C[NH+]2CCC1CC2 22205676 168074994 /nfs/dbraw/zinc/07/49/94/168074994.db2.gz LGUSLYYEVXTENW-HJWRWDBZSA-N 1 0 154.213 0.714 50 30 ACEARO CO/N=C\C1=CCC[N@H+](C)C1 36288991 168075046 /nfs/dbraw/zinc/07/50/46/168075046.db2.gz YMMXHEYLRHNXAB-TWGQIWQCSA-N 1 0 154.213 0.881 50 30 in-vitro ACEARO COC(=O)C1(C#N)CC[NH2+]CC1 49804892 168080949 /nfs/dbraw/zinc/08/09/49/168080949.db2.gz GNKQILAUTUVSDE-UHFFFAOYSA-N 1 0 168.196 0.053 50 30 in-vitro ACEARO COC(=O)C[n+]1cccc(CF)c1 3130255 168096261 /nfs/dbraw/zinc/09/62/61/168096261.db2.gz AMTISWMYTSJMQK-UHFFFAOYSA-N 1 0 184.190 0.617 50 30 ACEARO COC(=O)C[n+]1cccc(C(C)=O)c1 2923802 168096304 /nfs/dbraw/zinc/09/63/04/168096304.db2.gz UEGRLONMIVFDKP-UHFFFAOYSA-N 1 0 194.210 0.350 50 30 ACEARO COC(=O)C[n+]1ccccc1C 2829936 168096772 /nfs/dbraw/zinc/09/67/72/168096772.db2.gz NFIKETPJWWGNQA-UHFFFAOYSA-N 1 0 166.200 0.456 50 30 ACEARO COC(=O)C[n+]1ccc(C)cc1 3130254 168096922 /nfs/dbraw/zinc/09/69/22/168096922.db2.gz AMLVBNAMXUAJEM-UHFFFAOYSA-N 1 0 166.200 0.456 50 30 ACEARO COCC1(C#N)CC[NH2+]CC1 225392667 168150653 /nfs/dbraw/zinc/15/06/53/168150653.db2.gz YLGCAMZCTKVCRL-UHFFFAOYSA-N 1 0 154.213 0.526 50 30 in-vitro ACEARO COCCC[NH2+]CCC#N 19736864 168154567 /nfs/dbraw/zinc/15/45/67/168154567.db2.gz JNBKAIIIDBPNCV-UHFFFAOYSA-N 1 0 142.202 0.526 50 30 ACEARO COCC[NH+]1CCC(C=O)CC1 54238680 168160999 /nfs/dbraw/zinc/16/09/99/168160999.db2.gz MXOCNXUPXVNEIJ-UHFFFAOYSA-N 1 0 171.240 0.544 50 30 ACEARO COCCNCCC#N 19736937 168166743 /nfs/dbraw/zinc/16/67/43/168166743.db2.gz CNZQGODWWMVZPT-UHFFFAOYSA-N 1 0 128.175 0.136 50 30 in-vitro ACEARO COCC[n+]1cccc(C#N)c1 2156575 168174553 /nfs/dbraw/zinc/17/45/53/168174553.db2.gz ZCAFLTIAPUPVJY-UHFFFAOYSA-N 1 0 163.200 0.492 50 30 ACEARO COCc1cc(C)[nH+]c(NN)c1C#N 245071 168192635 /nfs/dbraw/zinc/19/26/35/168192635.db2.gz CRODZXBLTFOLQR-UHFFFAOYSA-N 1 0 192.222 0.694 50 30 ACEARO COc1ccc(C=NNC(N)=[NH2+])cc1 4280748 168243912 /nfs/dbraw/zinc/24/39/12/168243912.db2.gz KBAGVDXUQHVTTE-WUXMJOGZSA-N 1 0 192.222 0.303 50 30 ACEARO COc1ccc(C=NNC(N)=[NH2+])cc1 12366775 168244310 /nfs/dbraw/zinc/24/43/10/168244310.db2.gz KBAGVDXUQHVTTE-SDQBBNPISA-N 1 0 192.222 0.303 50 30 ACEARO COc1cccc(C=NNC(N)=[NH2+])c1 6485003 168268355 /nfs/dbraw/zinc/26/83/55/168268355.db2.gz GOPCEBLOAPYJGK-WUXMJOGZSA-N 1 0 192.222 0.303 50 30 ACEARO COc1cccc(NC(N)=[NH2+])c1 15961194 168269845 /nfs/dbraw/zinc/26/98/45/168269845.db2.gz GHJPWSGXHWIAEQ-UHFFFAOYSA-N 1 0 165.196 0.600 50 30 in-vitro ACEARO CSC=[N+](C)C 39212363 168298939 /nfs/dbraw/zinc/29/89/39/168298939.db2.gz LMCFVTKTWNEAKM-UHFFFAOYSA-N 1 0 104.198 0.650 50 30 in-vitro ACEARO CSCCC/C(N)=N/O 38063692 168301072 /nfs/dbraw/zinc/30/10/72/168301072.db2.gz WBKZPGCSQTXMOS-UHFFFAOYSA-N 1 0 148.231 0.876 50 30 ACEARO CSc1ccc(C(N)=[NH+]N)cc1 42013659 168309602 /nfs/dbraw/zinc/30/96/02/168309602.db2.gz PIFDFDADHWEFRR-UHFFFAOYSA-N 1 0 181.264 0.988 50 30 ACEARO C[C@@H](C#N)C[NH3+] 5751362 168319771 /nfs/dbraw/zinc/31/97/71/168319771.db2.gz GDIMNXJSMJSDSB-SCSAIBSYSA-N 1 0 84.122 0.105 50 30 ACEARO C[C@@H](C#N)C[NH2+]C1CC1 36667791 168320632 /nfs/dbraw/zinc/32/06/32/168320632.db2.gz GQXBYZBVHKCIGF-LURJTMIESA-N 1 0 124.187 0.898 50 30 in-vitro ACEARO C[C@@H](C#N)N1CC[NH+](C)CC1 19935110 168321495 /nfs/dbraw/zinc/32/14/95/168321495.db2.gz HEENAZUJVXSMHE-QMMMGPOBSA-N 1 0 153.229 0.146 50 30 in-vitro ACEARO C[C@@H](C/C(N)=N\O)[NH+](C)C 48257826 168329489 /nfs/dbraw/zinc/32/94/89/168329489.db2.gz CWFPWVOUUKFEDS-YFKPBYRVSA-N 1 0 145.206 0.073 50 30 in-vitro ACEARO C[C@@H](CC#N)NN=C1CC[NH+](C)CC1 72266511 168333761 /nfs/dbraw/zinc/33/37/61/168333761.db2.gz HDGJPMNLBBTMKI-VIFPVBQESA-N 1 0 194.282 0.960 50 30 in-vitro ACEARO C[C@@H]([NH3+])CC#N 6036082 168360781 /nfs/dbraw/zinc/36/07/81/168360781.db2.gz PPBSMPOYVPZOFM-SCSAIBSYSA-N 1 0 84.122 0.247 50 30 in-vitro ACEARO C[C@@H]([NH3+])CS 5138809 168364477 /nfs/dbraw/zinc/36/44/77/168364477.db2.gz DJJIBYYAHJOUMY-GSVOUGTGSA-N 1 0 91.179 0.263 50 30 in-vitro ACEARO C[C@H]1CC(=NO)[C@H](C)C[NH2+]1 252694414 168594787 /nfs/dbraw/zinc/59/47/87/168594787.db2.gz KGBNPUJGRLUWIP-RITPCOANSA-N 1 0 142.202 0.835 50 30 ACEARO C[N+](C)(C)CCC#N 1679173 168692111 /nfs/dbraw/zinc/69/21/11/168692111.db2.gz WRNRZCGUEOYOJV-UHFFFAOYSA-N 1 0 113.184 0.606 50 30 ACEARO Cc1ccc(NC(N)=[NH2+])cc1 6522546 168824319 /nfs/dbraw/zinc/82/43/19/168824319.db2.gz PKQYVFHRKFDVCH-UHFFFAOYSA-N 1 0 149.197 0.900 50 30 in-vitro ACEARO Cn1cc[n+](CCCC#N)c1 34633036 169043319 /nfs/dbraw/zinc/04/33/19/169043319.db2.gz SROUAIZIOIOQID-UHFFFAOYSA-N 1 0 150.205 0.616 50 30 ACEARO Cn1cc[n+](CC(=O)C(C)(C)C)c1 3163283 169043800 /nfs/dbraw/zinc/04/38/00/169043800.db2.gz GKXNNPILZHVIMC-UHFFFAOYSA-N 1 0 181.259 0.928 50 30 ACEARO N#CC1CC([NH3+])C1 97757498 169092731 /nfs/dbraw/zinc/09/27/31/169092731.db2.gz PZADMZULTQOXJY-UHFFFAOYSA-N 1 0 96.133 0.247 50 30 in-vitro ACEARO N#CC1CC[NH+](CCO)CC1 75541700 169092994 /nfs/dbraw/zinc/09/29/94/169092994.db2.gz GDPPKOWXZGFJLI-UHFFFAOYSA-N 1 0 154.213 0.214 50 30 ACEARO N#CC1CC[NH2+]CC1 4290653 169093409 /nfs/dbraw/zinc/09/34/09/169093409.db2.gz FSDNTQSJGHSJBG-UHFFFAOYSA-N 1 0 110.160 0.510 50 30 in-vitro ACEARO N#CCCNC(=O)C[NH+]1CCCC1 48374151 169094396 /nfs/dbraw/zinc/09/43/96/169094396.db2.gz TVOOWTACKHAIEU-UHFFFAOYSA-N 1 0 181.239 0.112 50 30 ACEARO N#CCCc1c[nH]cn1 34419483 169095959 /nfs/dbraw/zinc/09/59/59/169095959.db2.gz YKQYRFMFIZBNIN-UHFFFAOYSA-N 1 0 121.143 0.866 50 30 in-vitro ACEARO N#CCN1CCC(C[NH3+])CC1 44514307 169097098 /nfs/dbraw/zinc/09/70/98/169097098.db2.gz MJFMAFHKIJVXFU-UHFFFAOYSA-N 1 0 153.229 0.181 50 30 in-vitro ACEARO N#CCN1CCC[C@@H](C[NH3+])C1 44531221 169097295 /nfs/dbraw/zinc/09/72/95/169097295.db2.gz MVGADMXPCAYSLO-QMMMGPOBSA-N 1 0 153.229 0.181 50 30 in-vitro ACEARO N#CCN1CCC[C@H](C[NH3+])C1 44531219 169097455 /nfs/dbraw/zinc/09/74/55/169097455.db2.gz MVGADMXPCAYSLO-MRVPVSSYSA-N 1 0 153.229 0.181 50 30 in-vitro ACEARO N#CCOC1CC[NH2+]CC1 36963152 169098129 /nfs/dbraw/zinc/09/81/29/169098129.db2.gz YVFHVBCRKOZQGU-UHFFFAOYSA-N 1 0 140.186 0.279 50 30 ACEARO N#CC[C@@H]1CCC[NH2+]C1 71257493 169099865 /nfs/dbraw/zinc/09/98/65/169099865.db2.gz HZJOVDAZLMBPPZ-ZETCQYMHSA-N 1 0 124.187 0.900 50 30 in-vitro ACEARO N#CC[C@@H](N)c1ccccn1 71495355 169099960 /nfs/dbraw/zinc/09/99/60/169099960.db2.gz JQFYCENTMKDUBW-SSDOTTSWSA-N 1 0 147.181 0.995 50 30 ACEARO N#CC[C@@H]1CC[NH2+]C1 84233194 169101210 /nfs/dbraw/zinc/10/12/10/169101210.db2.gz ZKKCALAGXBADEJ-ZCFIWIBFSA-N 1 0 110.160 0.510 50 30 ACEARO N#CC[C@H]1CCC[NH2+]C1 71257492 169101692 /nfs/dbraw/zinc/10/16/92/169101692.db2.gz HZJOVDAZLMBPPZ-SSDOTTSWSA-N 1 0 124.187 0.900 50 30 in-vitro ACEARO N#CC[n+]1ccccc1 396180 169101754 /nfs/dbraw/zinc/10/17/54/169101754.db2.gz PBIZDZQRODMMPZ-UHFFFAOYSA-N 1 0 119.147 0.498 50 30 in-vitro ACEARO N#CC[C@H]1CC[NH2+]C1 84233197 169101762 /nfs/dbraw/zinc/10/17/62/169101762.db2.gz ZKKCALAGXBADEJ-LURJTMIESA-N 1 0 110.160 0.510 50 30 ACEARO N#CCc1cc(N)cc[nH+]1 39050420 169102540 /nfs/dbraw/zinc/10/25/40/169102540.db2.gz JMGSAGXXJFWLAK-UHFFFAOYSA-N 1 0 133.154 0.730 50 30 in-vitro ACEARO N#CCn1c[n+](CC#N)c2ccccc21 4083424 169105681 /nfs/dbraw/zinc/10/56/81/169105681.db2.gz RPXVRKWAVOIAKF-UHFFFAOYSA-N 1 0 197.221 0.976 50 30 ACEARO N#C[C@@H]1CCC[C@H]1[NH3+] 13347704 169107639 /nfs/dbraw/zinc/10/76/39/169107639.db2.gz HERJCJRIDHRCKG-NTSWFWBYSA-N 1 0 110.160 0.637 50 30 in-vitro ACEARO N#C[C@@H]1CN2CCC[C@@H]2CO1 84137093 169108489 /nfs/dbraw/zinc/10/84/89/169108489.db2.gz QTSMFXRROVYNJQ-HTQZYQBOSA-N 1 0 152.197 0.373 50 30 in-vitro ACEARO N#C[C@@H]1CCC[C@@H]1[NH3+] 13347712 169108543 /nfs/dbraw/zinc/10/85/43/169108543.db2.gz HERJCJRIDHRCKG-WDSKDSINSA-N 1 0 110.160 0.637 50 30 in-vitro ACEARO N#C[C@@H]1CC[NH2+]C1 26898457 169108604 /nfs/dbraw/zinc/10/86/04/169108604.db2.gz DATJETPTDKFEEF-YFKPBYRVSA-N 1 0 96.133 0.119 50 30 in-vitro ACEARO N#C[C@@H]1CCC[NH2+]CC1 57354177 169108912 /nfs/dbraw/zinc/10/89/12/169108912.db2.gz FDDYAXBCPQKJLJ-SSDOTTSWSA-N 1 0 124.187 0.900 50 30 in-vitro ACEARO N#C[C@@H]1CCC[NH2+]C1 5849353 169108926 /nfs/dbraw/zinc/10/89/26/169108926.db2.gz ZGNXATVKGIJQGC-LURJTMIESA-N 1 0 110.160 0.510 50 30 in-vitro ACEARO N#C[C@H]1CCC[NH2+]C1 5848477 169111385 /nfs/dbraw/zinc/11/13/85/169111385.db2.gz ZGNXATVKGIJQGC-ZCFIWIBFSA-N 1 0 110.160 0.510 50 30 in-vitro ACEARO N#C[C@H]1CC[C@@H]([NH3+])C1 82411850 169111545 /nfs/dbraw/zinc/11/15/45/169111545.db2.gz PKTNSCWXNMMDQK-NTSWFWBYSA-N 1 0 110.160 0.637 50 30 ACEARO N#C[C@H]1CC[NH2+]C1 26898461 169111646 /nfs/dbraw/zinc/11/16/46/169111646.db2.gz DATJETPTDKFEEF-RXMQYKEDSA-N 1 0 96.133 0.119 50 30 in-vitro ACEARO N#C[C@H]1CCC[C@@H]1[NH3+] 13347708 169112078 /nfs/dbraw/zinc/11/20/78/169112078.db2.gz HERJCJRIDHRCKG-RITPCOANSA-N 1 0 110.160 0.637 50 30 in-vitro ACEARO N#C[C@H]1CCC[C@H]1[NH3+] 13347700 169112219 /nfs/dbraw/zinc/11/22/19/169112219.db2.gz HERJCJRIDHRCKG-PHDIDXHHSA-N 1 0 110.160 0.637 50 30 in-vitro ACEARO N#C[C@H]1CCC[NH2+]CC1 57354176 169112608 /nfs/dbraw/zinc/11/26/08/169112608.db2.gz FDDYAXBCPQKJLJ-ZETCQYMHSA-N 1 0 124.187 0.900 50 30 in-vitro ACEARO N#C[C@H]1CN2CCC[C@H]2CO1 84137099 169113458 /nfs/dbraw/zinc/11/34/58/169113458.db2.gz QTSMFXRROVYNJQ-YUMQZZPRSA-N 1 0 152.197 0.373 50 30 in-vitro ACEARO N#CC1=C(N)CCNC1 15994459 169113738 /nfs/dbraw/zinc/11/37/38/169113738.db2.gz AXDAIIMFNFQFTD-YFKPBYRVSA-N 1 0 123.159 0.139 50 30 in-vitro ACEARO N#Cc1c(N)n[nH]c1CCCCC[NH3+] 3886765 169114203 /nfs/dbraw/zinc/11/42/03/169114203.db2.gz QYJXKJNINAQHJL-UHFFFAOYSA-N 1 0 193.254 0.535 50 30 ACEARO N#Cc1cc(C[NH3+])ccn1 35569313 169117227 /nfs/dbraw/zinc/11/72/27/169117227.db2.gz PXHWVDOUOGBXHW-UHFFFAOYSA-N 1 0 133.154 0.412 50 30 ACEARO N#Cc1cc(N)cc(C[NH3+])c1 95764624 169117289 /nfs/dbraw/zinc/11/72/89/169117289.db2.gz LTKCNBZVUAONSB-UHFFFAOYSA-N 1 0 147.181 0.599 50 30 ACEARO N#Cc1ccc(C=NNC(N)=[NH2+])cc1 13154284 169119334 /nfs/dbraw/zinc/11/93/34/169119334.db2.gz AHDLOWPJHUIHGF-AWNIVKPZSA-N 1 0 187.206 0.166 50 30 ACEARO N#Cc1ccc(C(N)=[NH2+])cc1 34200615 169120027 /nfs/dbraw/zinc/12/00/27/169120027.db2.gz QSIPUCNHTCLHBF-UHFFFAOYSA-N 1 0 145.165 0.842 50 30 ACEARO N#Cc1ccc(N2CC[NH2+]CC2)nc1 127156 169120879 /nfs/dbraw/zinc/12/08/79/169120879.db2.gz ZYNPMKJQFWNFMI-UHFFFAOYSA-N 1 0 188.234 0.363 50 30 in-vitro ACEARO N#Cc1ccc(C[NH3+])o1 38220134 169120981 /nfs/dbraw/zinc/12/09/81/169120981.db2.gz AIBYYQLJOMFINU-UHFFFAOYSA-N 1 0 122.127 0.610 50 30 in-vitro ACEARO N#Cc1ccc(C[NH3+])cn1 35570211 169121236 /nfs/dbraw/zinc/12/12/36/169121236.db2.gz ZIFSWCUCJMIKQC-UHFFFAOYSA-N 1 0 133.154 0.412 50 30 in-vitro ACEARO N#Cc1ccc(C[NH3+])nc1 72231168 169121964 /nfs/dbraw/zinc/12/19/64/169121964.db2.gz BWBACBYKMZASGM-UHFFFAOYSA-N 1 0 133.154 0.412 50 30 in-vitro ACEARO N#Cc1ccc(NC(N)=[NH2+])cc1 44699409 169122335 /nfs/dbraw/zinc/12/23/35/169122335.db2.gz BTDGLZSKNFJBER-UHFFFAOYSA-N 1 0 160.180 0.463 50 30 in-vitro ACEARO N#Cc1ccc(NCC[NH3+])nc1 12946126 169122795 /nfs/dbraw/zinc/12/27/95/169122795.db2.gz NIUAJYOMWZYSQR-UHFFFAOYSA-N 1 0 162.196 0.324 50 30 ACEARO N#Cc1cccc(OC2C[NH2+]C2)c1 38580805 169123922 /nfs/dbraw/zinc/12/39/22/169123922.db2.gz XAPUJMUHHTZKLO-UHFFFAOYSA-N 1 0 174.203 0.909 50 30 ACEARO N#Cc1cccc([C@H](O)C[NH3+])c1 39136163 169123937 /nfs/dbraw/zinc/12/39/37/169123937.db2.gz ZHNZFASIUKYYDA-SECBINFHSA-N 1 0 162.192 0.550 50 30 in-vitro ACEARO N#Cc1cccc(C(N)=[NH2+])c1 43220559 169123976 /nfs/dbraw/zinc/12/39/76/169123976.db2.gz LYULTZNQVUBBGE-UHFFFAOYSA-N 1 0 145.165 0.842 50 30 ACEARO N#Cc1cccc(CNC(N)=[NH2+])c1 52019177 169124052 /nfs/dbraw/zinc/12/40/52/169124052.db2.gz JEWZGPNJRJNVOT-UHFFFAOYSA-N 1 0 174.207 0.541 50 30 ACEARO N#Cc1cccc([C@@H]([NH3+])CO)c1 72197245 169124565 /nfs/dbraw/zinc/12/45/65/169124565.db2.gz ADGAUJQHSWIQIF-VIFPVBQESA-N 1 0 162.192 0.550 50 30 ACEARO N#Cc1cccc(OCC[NH3+])c1 50442778 169124593 /nfs/dbraw/zinc/12/45/93/169124593.db2.gz XRXLMRKNZYUOND-UHFFFAOYSA-N 1 0 162.192 0.896 50 30 ACEARO N#Cc1cccc([C@@H](O)C[NH3+])c1 39136164 169124643 /nfs/dbraw/zinc/12/46/43/169124643.db2.gz ZHNZFASIUKYYDA-VIFPVBQESA-N 1 0 162.192 0.550 50 30 in-vitro ACEARO N#Cc1cccc(C[NH2+]CCO)c1 20360893 169124693 /nfs/dbraw/zinc/12/46/93/169124693.db2.gz LTMOWOKFCBPFKA-UHFFFAOYSA-N 1 0 176.219 0.640 50 30 ACEARO N#Cc1ccnc(OCC[NH3+])c1 51870095 169126387 /nfs/dbraw/zinc/12/63/87/169126387.db2.gz MJLANTFFROMXBZ-UHFFFAOYSA-N 1 0 163.180 0.291 50 30 ACEARO N#Cc1ccnc(O[C@@H]2CC[NH2+]C2)c1 51868123 169126478 /nfs/dbraw/zinc/12/64/78/169126478.db2.gz GQPZESOQPFQUAE-SECBINFHSA-N 1 0 189.218 0.694 50 30 in-vitro ACEARO N#Cc1ccnc(O[C@H]2CC[NH2+]C2)c1 51868126 169126617 /nfs/dbraw/zinc/12/66/17/169126617.db2.gz GQPZESOQPFQUAE-VIFPVBQESA-N 1 0 189.218 0.694 50 30 in-vitro ACEARO N#Cc1cccnc1NCC[NH3+] 21949150 169126847 /nfs/dbraw/zinc/12/68/47/169126847.db2.gz QTOHKXFRIXKYFU-UHFFFAOYSA-N 1 0 162.196 0.324 50 30 in-vitro ACEARO N#Cc1ccnc(NCC[NH3+])c1 19426569 169126968 /nfs/dbraw/zinc/12/69/68/169126968.db2.gz UHDUYWFTKPLRDC-UHFFFAOYSA-N 1 0 162.196 0.324 50 30 ACEARO N#Cc1cccnc1OCC[NH3+] 51870255 169127671 /nfs/dbraw/zinc/12/76/71/169127671.db2.gz SCZSCENOGQPDFX-UHFFFAOYSA-N 1 0 163.180 0.291 50 30 ACEARO N#Cc1cncc(C[NH3+])c1 95642384 169128843 /nfs/dbraw/zinc/12/88/43/169128843.db2.gz WWGJGUXPSUGYRY-UHFFFAOYSA-N 1 0 133.154 0.412 50 30 ACEARO N#Cc1cnn(-c2cc[nH+]cc2)c1N 11851255 169130312 /nfs/dbraw/zinc/13/03/12/169130312.db2.gz YJQFNOQKDZGZAE-UHFFFAOYSA-N 1 0 185.190 0.721 50 30 in-vitro ACEARO N#Cc1csc(C[NH3+])n1 34327633 169130631 /nfs/dbraw/zinc/13/06/31/169130631.db2.gz TVPJJKGFBGKYGU-UHFFFAOYSA-N 1 0 139.183 0.473 50 30 ACEARO N#Cc1ncn(C2CC[NH2+]CC2)n1 61842246 169131287 /nfs/dbraw/zinc/13/12/87/169131287.db2.gz MYZURAPZEHJKIU-UHFFFAOYSA-N 1 0 177.211 0.074 50 30 in-vitro ACEARO N/C(CC[NH+]1CCCC1)=N\O 19474422 169132479 /nfs/dbraw/zinc/13/24/79/169132479.db2.gz LHJCQHOHUFPEPQ-UHFFFAOYSA-N 1 0 157.217 0.219 50 30 ACEARO N/C(CC[NH+]1CCCCC1)=N\O 2580862 169132708 /nfs/dbraw/zinc/13/27/08/169132708.db2.gz IFVRGSVHHSCKIS-UHFFFAOYSA-N 1 0 171.244 0.609 50 30 in-vitro ACEARO N/C(CC1CC1)=N/O 34369629 169132933 /nfs/dbraw/zinc/13/29/33/169132933.db2.gz DXMRZDCNKSWOHT-UHFFFAOYSA-N 1 0 114.148 0.533 50 30 in-vitro ACEARO N/C(=N\O)c1ccc(N)cc1 12647936 169133388 /nfs/dbraw/zinc/13/33/88/169133388.db2.gz CNFNMMJKXWOLPY-UHFFFAOYSA-N 1 0 151.169 0.363 50 30 in-vitro ACEARO N/C(=N\O)c1ccc[nH]1 45803002 169133577 /nfs/dbraw/zinc/13/35/77/169133577.db2.gz VIJSXGATFLMXMW-UHFFFAOYSA-N 1 0 125.131 0.109 50 30 ACEARO N[NH+]=Cc1ccc2[nH]nc(N)c2c1 71788944 169135472 /nfs/dbraw/zinc/13/54/72/169135472.db2.gz KAETZMKTYPAXNE-NYYWCZLTSA-N 1 0 175.195 0.438 50 30 ACEARO NC(=[NH2+])N=NC[C@H]1CC=CCC1 15991160 169137341 /nfs/dbraw/zinc/13/73/41/169137341.db2.gz VMCFVFIAPDALDC-KSRYWAHESA-N 1 0 166.228 0.812 50 30 ACEARO NC(=[NH2+])NN=Cc1ccc(F)cc1F 84147262 169137704 /nfs/dbraw/zinc/13/77/04/169137704.db2.gz AGJYDFYYJUQKHZ-YIXHJXPBSA-N 1 0 198.176 0.782 50 30 ACEARO NC(=[NH2+])NN=Cc1ccccc1F 1694516 169138543 /nfs/dbraw/zinc/13/85/43/169138543.db2.gz XLPREVCRVGMZKS-LFYBBSHMSA-N 1 0 180.186 0.643 50 30 ACEARO NC(=O)C[n+]1csc2ccccc21 2875112 169154706 /nfs/dbraw/zinc/15/47/06/169154706.db2.gz JWHAZCFQCCSUEJ-UHFFFAOYSA-O 1 0 193.251 0.674 50 30 ACEARO NC(=O)C[n+]1ccc2ccccc2c1 1798524 169155000 /nfs/dbraw/zinc/15/50/00/169155000.db2.gz UYTPLTSGZGHRBL-UHFFFAOYSA-O 1 0 187.222 0.613 50 30 biogenic ACEARO [NH3+]CC#Cc1ccccc1 2516052 169173367 /nfs/dbraw/zinc/17/33/67/169173367.db2.gz DEHHYUARFKIUDI-UHFFFAOYSA-N 1 0 131.178 0.997 50 30 in-vitro ACEARO [NH3+]CC#CBr 34865756 169173706 /nfs/dbraw/zinc/17/37/06/169173706.db2.gz MNPAYJHQXYTXOW-UHFFFAOYSA-N 1 0 133.976 0.301 50 30 ACEARO [NH3+]CCCCS 5178707 169181956 /nfs/dbraw/zinc/18/19/56/169181956.db2.gz RIRRYXTXJAZPMP-UHFFFAOYSA-N 1 0 105.206 0.655 50 30 in-vitro ACEARO [NH3+]CCCS 4706593 169185129 /nfs/dbraw/zinc/18/51/29/169185129.db2.gz IYGAMTQMILRCCI-UHFFFAOYSA-N 1 0 91.179 0.265 50 30 in-vitro ACEARO [NH3+]C[C@@H](S)C(F)(F)F 39205050 169206762 /nfs/dbraw/zinc/20/67/62/169206762.db2.gz VEMMUDPIQMPJIC-UWTATZPHSA-N 1 0 145.149 0.806 50 30 ACEARO [NH3+]C[C@H](S)C(F)(F)F 39205049 169213796 /nfs/dbraw/zinc/21/37/96/169213796.db2.gz VEMMUDPIQMPJIC-REOHCLBHSA-N 1 0 145.149 0.806 50 30 ACEARO [NH3+]Cc1ccc(C(=O)NO)cc1 69635494 169221729 /nfs/dbraw/zinc/22/17/29/169221729.db2.gz BEFFEYYOJBJYKA-UHFFFAOYSA-N 1 0 166.180 0.264 50 30 in-vitro ACEARO N/C(=N\O)c1ccc(C[NH3+])cc1 37263110 169222855 /nfs/dbraw/zinc/22/28/55/169222855.db2.gz UNFAAXQGZJDPCX-UHFFFAOYSA-N 1 0 165.196 0.240 50 30 ACEARO [NH3+][C@H](CS)CCS 95100019 169268750 /nfs/dbraw/zinc/26/87/50/169268750.db2.gz VGLCUHJZKWYDPC-BYPYZUCNSA-N 1 0 137.273 0.563 50 30 in-vitro ACEARO O/N=C1/C[NH+]2CCC1CC2 4619138 169313606 /nfs/dbraw/zinc/31/36/06/169313606.db2.gz QSXHBTDHLNHMLV-FPLPWBNLSA-N 1 0 140.186 0.542 50 30 ACEARO O/N=C1/CC[N@@H+](C2CC2)C1 20282411 169314322 /nfs/dbraw/zinc/31/43/22/169314322.db2.gz ZEFAMWXGEAKIGW-VURMDHGXSA-N 1 0 140.186 0.685 50 30 in-vitro ACEARO O/N=C1\C[NH+]2CCC1CC2 19851523 169314849 /nfs/dbraw/zinc/31/48/49/169314849.db2.gz QSXHBTDHLNHMLV-BQYQJAHWSA-N 1 0 140.186 0.542 50 30 in-vitro ACEARO O/N=C1\CC[N@@H+](C2CC2)C1 98096943 169315226 /nfs/dbraw/zinc/31/52/26/169315226.db2.gz ZEFAMWXGEAKIGW-SOFGYWHQSA-N 1 0 140.186 0.685 50 30 ACEARO O=C(/C=N/O)NCC[NH+]1CCCCC1 18161656 169316133 /nfs/dbraw/zinc/31/61/33/169316133.db2.gz IMOHZKRUHQOEHN-DHZHZOJOSA-N 1 0 199.254 0.049 50 30 ACEARO O=C(C[n+]1ccccc1)C1CC1 2809949 169323377 /nfs/dbraw/zinc/32/33/77/169323377.db2.gz QGFOFGUJZDUMAS-UHFFFAOYSA-N 1 0 162.212 0.953 50 30 ACEARO O=C1C=C2C[NH2+]CCC2S1 95093365 169366767 /nfs/dbraw/zinc/36/67/67/169366767.db2.gz PYQVFGJHIWJNFS-ZCFIWIBFSA-N 1 0 155.222 0.548 50 30 in-vitro ACEARO O=C1C=C2C[NH2+]CCC2S1 95093366 169367111 /nfs/dbraw/zinc/36/71/11/169367111.db2.gz PYQVFGJHIWJNFS-LURJTMIESA-N 1 0 155.222 0.548 50 30 in-vitro ACEARO O=C1OCC[C@H]1NC1=[NH+]CCC1 7141347 169391628 /nfs/dbraw/zinc/39/16/28/169391628.db2.gz CYLFWQVTXCWLQV-ZCFIWIBFSA-N 1 0 168.196 0.084 50 30 ACEARO O=CC1CC[NH2+]CC1 16697978 169396020 /nfs/dbraw/zinc/39/60/20/169396020.db2.gz HRVXPXCISZSDCC-UHFFFAOYSA-N 1 0 113.160 0.185 50 30 ACEARO O=CC[NH+]1CCCCC1 43803206 169397110 /nfs/dbraw/zinc/39/71/10/169397110.db2.gz ZMQKVTSIRCJPOE-UHFFFAOYSA-N 1 0 127.187 0.671 50 30 ACEARO O[C@]1(CS)C[NH+]2CCC1CC2 38282360 169455670 /nfs/dbraw/zinc/45/56/70/169455670.db2.gz OBEOJOQKVZXCRH-QMMMGPOBSA-N 1 0 173.281 0.373 50 30 in-vitro ACEARO C[n+]1ccc(C#N)cc1 159243 170993012 /nfs/dbraw/zinc/99/30/12/170993012.db2.gz NQQUGKKTJLAUHC-UHFFFAOYSA-N 1 0 119.147 0.383 50 30 ACEARO C#CCOC(=O)C[N+](C)(C)CC=C 1821124 171002532 /nfs/dbraw/zinc/00/25/32/171002532.db2.gz PQZKGVNVNJYDFT-UHFFFAOYSA-N 1 0 182.243 0.425 50 30 ACEARO N#Cc1ccc[n+](CC(=O)C2CC2)c1 1829421 171003015 /nfs/dbraw/zinc/00/30/15/171003015.db2.gz IRLMNELDEOKMRM-UHFFFAOYSA-N 1 0 187.222 0.825 50 30 ACEARO C#CCOC(=O)C[N+](C)(C)CC#CC 2321945 171004531 /nfs/dbraw/zinc/00/45/31/171004531.db2.gz AFSFPVGPHSEITG-UHFFFAOYSA-N 1 0 194.254 0.263 50 30 ACEARO C#CCOC(=O)C[N+]1(C)CCCCC1 2304863 171004674 /nfs/dbraw/zinc/00/46/74/171004674.db2.gz BBBNXJXAANWQPQ-UHFFFAOYSA-N 1 0 196.270 0.793 50 30 ACEARO N#CCC[NH+]1CCCC1 2146619 171004820 /nfs/dbraw/zinc/00/48/20/171004820.db2.gz PDVYZQGNSCSKPG-UHFFFAOYSA-N 1 0 124.187 0.996 50 30 in-vitro ACEARO N#CCC[NH2+]CCCN1CCOCC1 2380559 171005533 /nfs/dbraw/zinc/00/55/33/171005533.db2.gz DLHVNVSLZVDSRJ-UHFFFAOYSA-N 1 0 197.282 0.212 50 30 ACEARO N#CCC[NH2+]C1CC1 2528051 171006840 /nfs/dbraw/zinc/00/68/40/171006840.db2.gz OZHWHTICSNFGBZ-UHFFFAOYSA-N 1 0 110.160 0.652 50 30 in-vitro ACEARO CCOC(=O)C[n+]1ccc(C#N)cc1 2567044 171007473 /nfs/dbraw/zinc/00/74/73/171007473.db2.gz GGMRULWDARCFND-UHFFFAOYSA-N 1 0 191.210 0.409 50 30 ACEARO N#CCC[NH2+]C[C@@H]1CCCO1 2577764 171007855 /nfs/dbraw/zinc/00/78/55/171007855.db2.gz ZSKZHSOMHSHFDF-QMMMGPOBSA-N 1 0 154.213 0.669 50 30 in-vitro ACEARO N#CCC[NH2+]C[C@H]1CCCO1 4284571 171011617 /nfs/dbraw/zinc/01/16/17/171011617.db2.gz ZSKZHSOMHSHFDF-MRVPVSSYSA-N 1 0 154.213 0.669 50 30 in-vitro ACEARO Cc1ccc(C#N)c[n+]1C 4599284 171013850 /nfs/dbraw/zinc/01/38/50/171013850.db2.gz PZPBWDFDNSULIC-UHFFFAOYSA-N 1 0 133.174 0.691 50 30 ACEARO N#CCCSC(N)=[NH2+] 4721608 171014219 /nfs/dbraw/zinc/01/42/19/171014219.db2.gz ABSHJWZFDFHKRH-UHFFFAOYSA-N 1 0 129.188 0.527 50 30 ACEARO N#CCCCSC(N)=[NH2+] 4642990 171014255 /nfs/dbraw/zinc/01/42/55/171014255.db2.gz PRDJGNVQBVXXEO-UHFFFAOYSA-N 1 0 143.215 0.917 50 30 investigational ACEARO N#CCCC[NH3+] 5112875 171015459 /nfs/dbraw/zinc/01/54/59/171015459.db2.gz XGYKKVTZDQDYJQ-UHFFFAOYSA-N 1 0 84.122 0.249 50 30 in-vitro ACEARO CC[n+]1c(C#N)cccc1C#N 5340093 171016148 /nfs/dbraw/zinc/01/61/48/171016148.db2.gz RNVCEJWKJMZYTA-UHFFFAOYSA-N 1 0 158.184 0.737 50 30 ACEARO CC[NH+](CC)CC#C[C@H](C)O 5715136 171018417 /nfs/dbraw/zinc/01/84/17/171018417.db2.gz ZBCYIXSZVFKXMB-VIFPVBQESA-N 1 0 155.241 0.712 50 30 in-vitro ACEARO SC1CC[NH2+]CC1 5847841 171018778 /nfs/dbraw/zinc/01/87/78/171018778.db2.gz JCRXSDBBPCPECQ-UHFFFAOYSA-N 1 0 117.217 0.668 50 30 in-vitro ACEARO Cc1ccccc1NC(N)=[NH2+] 6523257 171020709 /nfs/dbraw/zinc/02/07/09/171020709.db2.gz VVFVRTNNLLZXAL-UHFFFAOYSA-N 1 0 149.197 0.900 50 30 in-vitro ACEARO N#Cc1c(N)sc2c1CC[NH2+]C2 7814938 171020984 /nfs/dbraw/zinc/02/09/84/171020984.db2.gz QTDAGJYOIHDOMP-UHFFFAOYSA-N 1 0 179.248 0.848 50 30 in-vitro ACEARO C[S+](C)C 8216665 171021505 /nfs/dbraw/zinc/02/15/05/171021505.db2.gz NRZWQKGABZFFKE-UHFFFAOYSA-N 1 0 77.172 0.494 50 30 endogenous,in-man ACEARO C=CCOC(=O)N1CCC[C@@H]([NH3+])C1 12651141 171026390 /nfs/dbraw/zinc/02/63/90/171026390.db2.gz YNKZAYMCRFZUNL-MRVPVSSYSA-N 1 0 184.239 0.732 50 30 in-vitro ACEARO N#CCCCN1CC[NH2+]CC1 19266966 171033658 /nfs/dbraw/zinc/03/36/58/171033658.db2.gz YWKVYGFJHOLYRV-UHFFFAOYSA-N 1 0 153.229 0.195 50 30 ACEARO C#CCCN1CCC[NH2+]CC1 19476253 171034079 /nfs/dbraw/zinc/03/40/79/171034079.db2.gz PTNJDTCOUAGXJM-UHFFFAOYSA-N 1 0 152.241 0.305 50 30 ACEARO N#CC1(N2CCCC2)CC[NH2+]CC1 19685200 171035494 /nfs/dbraw/zinc/03/54/94/171035494.db2.gz IHNDAQMLHNFVDG-UHFFFAOYSA-N 1 0 179.267 0.728 50 30 in-vitro ACEARO N#CC1(N2CC[NH2+]CC2)CCCC1 19803230 171036194 /nfs/dbraw/zinc/03/61/94/171036194.db2.gz OMZRBDHPZQUXQS-UHFFFAOYSA-N 1 0 179.267 0.728 50 30 ACEARO N#CCC[NH2+]C[C@@H]1CCOC1 20199900 171037493 /nfs/dbraw/zinc/03/74/93/171037493.db2.gz XOIIMBMFUNMUTA-QMMMGPOBSA-N 1 0 154.213 0.526 50 30 in-vitro ACEARO N#CCC[NH2+]C[C@H]1CCOC1 20199902 171037724 /nfs/dbraw/zinc/03/77/24/171037724.db2.gz XOIIMBMFUNMUTA-MRVPVSSYSA-N 1 0 154.213 0.526 50 30 in-vitro ACEARO N#CC12CC[NH+](CC1)CC2 20286870 171038969 /nfs/dbraw/zinc/03/89/69/171038969.db2.gz CEMKLAOKVLRABO-UHFFFAOYSA-N 1 0 136.198 0.996 50 30 in-vitro ACEARO CC[NH+](CC)CC/C(N)=N\O 22142973 171042186 /nfs/dbraw/zinc/04/21/86/171042186.db2.gz OSZIZRKFGYQTMJ-UHFFFAOYSA-N 1 0 159.233 0.465 50 30 ACEARO C[NH+](C)CCOc1ccc(C#N)cn1 26422633 171044795 /nfs/dbraw/zinc/04/47/95/171044795.db2.gz QOQXCHBJASLFFG-UHFFFAOYSA-N 1 0 191.234 0.894 50 30 ACEARO N#CCC1CC[NH2+]CC1 34075385 171052424 /nfs/dbraw/zinc/05/24/24/171052424.db2.gz ZVTFIBQPABQXLK-UHFFFAOYSA-N 1 0 124.187 0.900 50 30 in-vitro ACEARO [NH3+]CCNC(=O)c1ncccc1O 34157160 171053025 /nfs/dbraw/zinc/05/30/25/171053025.db2.gz ZXTXADWNRQCBJW-UHFFFAOYSA-N 1 0 181.195 0.051 50 30 ACEARO N#CCCCC[NH3+] 34077744 171053089 /nfs/dbraw/zinc/05/30/89/171053089.db2.gz JJUPHRIAFLAURY-UHFFFAOYSA-N 1 0 98.149 0.639 50 30 in-vitro ACEARO N#Cc1ccccc1OCC[NH3+] 34256710 171053577 /nfs/dbraw/zinc/05/35/77/171053577.db2.gz IQOAHZWDAUBPNR-UHFFFAOYSA-N 1 0 162.192 0.896 50 30 ACEARO CC(C)(C)[C@@H](N)C#N 34518792 171055848 /nfs/dbraw/zinc/05/58/48/171055848.db2.gz YMBBAMWCPVGAEW-YFKPBYRVSA-N 1 0 112.176 0.883 50 30 in-vitro ACEARO C#CCC[N@@H+](C)CC(=O)N(C)C 70159597 171059965 /nfs/dbraw/zinc/05/99/65/171059965.db2.gz ZZBVYMSGEALPQH-UHFFFAOYSA-N 1 0 168.240 0.030 50 30 ACEARO N#CCC[NH2+]C1CCOCC1 36304510 171060963 /nfs/dbraw/zinc/06/09/63/171060963.db2.gz MUIFDVRFDYOKCS-UHFFFAOYSA-N 1 0 154.213 0.669 50 30 in-vitro ACEARO N#CCC[NH2+]CC1CC1 36730517 171061723 /nfs/dbraw/zinc/06/17/23/171061723.db2.gz TXBNHIOKNSJQMO-UHFFFAOYSA-N 1 0 124.187 0.900 50 30 in-vitro ACEARO C=CCOC(=O)N1CC[NH2+]CC1 71618459 171065681 /nfs/dbraw/zinc/06/56/81/171065681.db2.gz LADGKZHBIXGYKP-UHFFFAOYSA-N 1 0 170.212 0.214 50 30 in-vitro ACEARO N#Cc1ccc(OCC[NH3+])cc1 38265591 171068310 /nfs/dbraw/zinc/06/83/10/171068310.db2.gz VVUJBFUHEWGKAZ-UHFFFAOYSA-N 1 0 162.192 0.896 50 30 in-vitro ACEARO N#Cc1ccc(OC2C[NH2+]C2)cc1 38580695 171070008 /nfs/dbraw/zinc/07/00/08/171070008.db2.gz NJPYDEOXYPCUHQ-UHFFFAOYSA-N 1 0 174.203 0.909 50 30 in-vitro ACEARO N#Cc1nc(-n2ccnc2)ccc1N 40447836 171080414 /nfs/dbraw/zinc/08/04/14/171080414.db2.gz SXDMBTXBVQTNCP-UHFFFAOYSA-N 1 0 185.190 0.721 50 30 ACEARO N#C[C@@H](N)C1CC1 41047325 171082408 /nfs/dbraw/zinc/08/24/08/171082408.db2.gz UFPIFDIPNZPHQK-RXMQYKEDSA-N 1 0 96.133 0.247 50 30 in-vitro ACEARO N#C[C@H](N)C1CC1 41047326 171082457 /nfs/dbraw/zinc/08/24/57/171082457.db2.gz UFPIFDIPNZPHQK-YFKPBYRVSA-N 1 0 96.133 0.247 50 30 in-vitro ACEARO N#CC1(F)CC[NH2+]CC1 66348098 171104797 /nfs/dbraw/zinc/10/47/97/171104797.db2.gz DEEYWONXIDDLIT-UHFFFAOYSA-N 1 0 128.150 0.602 50 30 in-vitro ACEARO N#Cc1ccccc1C(N)=[NH2+] 67802434 171105200 /nfs/dbraw/zinc/10/52/00/171105200.db2.gz KTHCMGDJHCBYHV-UHFFFAOYSA-N 1 0 145.165 0.842 50 30 ACEARO CC#CC(C)(C)[NH3+] 69593789 171106021 /nfs/dbraw/zinc/10/60/21/171106021.db2.gz ICNYECGKVDISOU-UHFFFAOYSA-N 1 0 97.161 0.747 50 30 ACEARO S[C@H]1CCC[NH2+]C1 72231411 171111018 /nfs/dbraw/zinc/11/10/18/171111018.db2.gz CJZCQFMMGIXMNU-YFKPBYRVSA-N 1 0 117.217 0.668 50 30 in-vitro ACEARO CC1(C#N)CC[NH2+]CC1 72231480 171111039 /nfs/dbraw/zinc/11/10/39/171111039.db2.gz VIXYONLJAGTTOD-UHFFFAOYSA-N 1 0 124.187 0.900 50 30 in-vitro ACEARO C=CCOC(=O)[C@@H]([NH3+])C(C)C 75543093 171113280 /nfs/dbraw/zinc/11/32/80/171113280.db2.gz RJIJIIUDMFWJSW-ZETCQYMHSA-N 1 0 157.213 0.699 50 30 in-vitro ACEARO N#Cc1nc2c(s1)C[NH2+]CC2 75847094 171115135 /nfs/dbraw/zinc/11/51/35/171115135.db2.gz RZAXDVJWFCKLJM-UHFFFAOYSA-N 1 0 165.221 0.660 50 30 ACEARO [NH3+]CC(=O)Nc1ccccn1 82070232 171121188 /nfs/dbraw/zinc/12/11/88/171121188.db2.gz FWHFRDUWGWUPOC-UHFFFAOYSA-N 1 0 151.169 0.628 50 30 in-vitro ACEARO N#CC1(C[NH3+])CCOCC1 82631508 171123203 /nfs/dbraw/zinc/12/32/03/171123203.db2.gz WRAFVYHNHMNOCQ-UHFFFAOYSA-N 1 0 140.186 0.265 50 30 in-vitro ACEARO N#CC1(C[NH3+])CCC1 82631293 171123447 /nfs/dbraw/zinc/12/34/47/171123447.db2.gz UEBWHAAQVVWZAU-UHFFFAOYSA-N 1 0 110.160 0.639 50 30 in-vitro ACEARO N#CCC1(C[NH3+])CC1 83853460 171130928 /nfs/dbraw/zinc/13/09/28/171130928.db2.gz SFEKRFLQOGMHSZ-UHFFFAOYSA-N 1 0 110.160 0.639 50 30 in-vitro ACEARO CC1(C#N)C[NH2+]C1 88189683 171132895 /nfs/dbraw/zinc/13/28/95/171132895.db2.gz VYFRXIJQTMYYGB-UHFFFAOYSA-N 1 0 96.133 0.119 50 30 in-vitro ACEARO C#C[C@@H]([NH3+])C(C)C 34410128 171135704 /nfs/dbraw/zinc/13/57/04/171135704.db2.gz IGJJBZHFJDQVAV-ZCFIWIBFSA-N 1 0 97.161 0.603 50 30 in-vitro ACEARO N#Cc1ccc2c(n1)CC[NH2+]CC2 95942580 171141351 /nfs/dbraw/zinc/14/13/51/171141351.db2.gz PAXKSZCUYTZIAK-UHFFFAOYSA-N 1 0 173.219 0.641 50 30 ACEARO N#Cc1ccc2c(c1)C[C@@H]([NH3+])C2 117107332 171155418 /nfs/dbraw/zinc/15/54/18/171155418.db2.gz ZHPOAQSSSNBZND-JTQLQIEISA-N 1 0 158.204 0.984 50 30 in-vitro ACEARO N#Cc1ccc2c(c1)C[C@H]([NH3+])C2 117107330 171156181 /nfs/dbraw/zinc/15/61/81/171156181.db2.gz ZHPOAQSSSNBZND-SNVBAGLBSA-N 1 0 158.204 0.984 50 30 in-vitro ACEARO C#CCO[C@H]1CC[C@H]([NH3+])CC1 238833236 171157212 /nfs/dbraw/zinc/15/72/12/171157212.db2.gz AIDBOFSMCNCKEW-KYZUINATSA-N 1 0 153.225 0.906 50 30 ACEARO C=CCOC(=O)NCCC[NH3+] 2563951 171159554 /nfs/dbraw/zinc/15/95/54/171159554.db2.gz CYNLFDUVNBBRKU-UHFFFAOYSA-N 1 0 158.201 0.247 50 30 ACEARO C#CCOC(=O)C[N+](C)(C)C/C=C/C 1775932 171161537 /nfs/dbraw/zinc/16/15/37/171161537.db2.gz QUHRJOZUIWANCE-FNORWQNLSA-N 1 0 196.270 0.815 50 30 ACEARO C=CCOC(=O)C[N+](C)(C)C 3107033 171163882 /nfs/dbraw/zinc/16/38/82/171163882.db2.gz CRSCREHBLOMOQT-UHFFFAOYSA-N 1 0 158.221 0.422 50 30 ACEARO CCOC(=O)C[n+]1cccc(C#N)c1 4543143 171164175 /nfs/dbraw/zinc/16/41/75/171164175.db2.gz WKFCTRGUDBVXSR-UHFFFAOYSA-N 1 0 191.210 0.409 50 30 ACEARO N#CCC1C[NH2+]C1 165789187 171164926 /nfs/dbraw/zinc/16/49/26/171164926.db2.gz DAKLTKIALMRNMH-UHFFFAOYSA-N 1 0 96.133 0.119 50 30 ACEARO CCC#CC[NH3+] 38362808 171174147 /nfs/dbraw/zinc/17/41/47/171174147.db2.gz CQOYFACEVXRLJG-UHFFFAOYSA-N 1 0 83.134 0.359 50 30 ACEARO C#CC[NH+]1CCSCC1 38864487 171175172 /nfs/dbraw/zinc/17/51/72/171175172.db2.gz GNOZQMPJMYZMIV-UHFFFAOYSA-N 1 0 141.239 0.668 50 30 in-vitro ACEARO C#CCC[NH+](C)C 38888081 171175212 /nfs/dbraw/zinc/17/52/12/171175212.db2.gz WSCWSMUKWIYUFV-UHFFFAOYSA-N 1 0 97.161 0.571 50 30 ACEARO C#C[C@@H](C)[NH2+]C 39256873 171188750 /nfs/dbraw/zinc/18/87/50/171188750.db2.gz SEDYEJKMKNWLGX-RXMQYKEDSA-N 1 0 83.134 0.228 50 30 ACEARO C#C[C@@H]([NH3+])CCC 39188815 171189116 /nfs/dbraw/zinc/18/91/16/171189116.db2.gz QCPOKUXLSVMAIW-ZCFIWIBFSA-N 1 0 97.161 0.747 50 30 in-vitro ACEARO C#CCN1CCOC[C@H]1C 41654519 171189567 /nfs/dbraw/zinc/18/95/67/171189567.db2.gz MHGFOSFOXACEJI-MRVPVSSYSA-N 1 0 139.198 0.340 50 30 ACEARO C#CCOC[C@@H]1CC[NH2+]C1 42771673 171189580 /nfs/dbraw/zinc/18/95/80/171189580.db2.gz HWXGULUGUISDTL-MRVPVSSYSA-N 1 0 139.198 0.246 50 30 ACEARO C#CCOC[C@H]1CC[NH2+]C1 42771677 171189627 /nfs/dbraw/zinc/18/96/27/171189627.db2.gz HWXGULUGUISDTL-QMMMGPOBSA-N 1 0 139.198 0.246 50 30 ACEARO C#CCC[NH2+]C 43328847 171189649 /nfs/dbraw/zinc/18/96/49/171189649.db2.gz OOFSDSHCWBZGQL-UHFFFAOYSA-N 1 0 83.134 0.229 50 30 ACEARO C#CCN1CCC[C@H]1C(=O)OC 50048810 171192300 /nfs/dbraw/zinc/19/23/00/171192300.db2.gz NTRNTMCVMHUZEA-QMMMGPOBSA-N 1 0 167.208 0.257 50 30 ACEARO C#CCC[NH+]1CCC(O)CC1 49832392 171192527 /nfs/dbraw/zinc/19/25/27/171192527.db2.gz NXLYPGKGCCBVFW-UHFFFAOYSA-N 1 0 153.225 0.466 50 30 ACEARO C#CCC[N@H+]1CCC[C@H]1CO 50113523 171192781 /nfs/dbraw/zinc/19/27/81/171192781.db2.gz HMCGKACVEWWHJY-VIFPVBQESA-N 1 0 153.225 0.466 50 30 ACEARO C#CCC[NH2+]C1CC1 49832395 171192968 /nfs/dbraw/zinc/19/29/68/171192968.db2.gz KULKTKJKBMJLMC-UHFFFAOYSA-N 1 0 109.172 0.762 50 30 ACEARO C#CCC[NH2+]CCOC 49832394 171192989 /nfs/dbraw/zinc/19/29/89/171192989.db2.gz YREFPOJIEPFLHB-UHFFFAOYSA-N 1 0 127.187 0.246 50 30 ACEARO C#CCC[N@H+]1CCC[C@@H]1CO 50113521 171193031 /nfs/dbraw/zinc/19/30/31/171193031.db2.gz HMCGKACVEWWHJY-SECBINFHSA-N 1 0 153.225 0.466 50 30 ACEARO CC#CC[NH2+]C 51662773 171193161 /nfs/dbraw/zinc/19/31/61/171193161.db2.gz NHRCYVYZAAVHCD-UHFFFAOYSA-N 1 0 83.134 0.229 50 30 in-vitro ACEARO CC#CC[C@H](C)[NH3+] 51665159 171193322 /nfs/dbraw/zinc/19/33/22/171193322.db2.gz NQECNYGAVGZCPD-LURJTMIESA-N 1 0 97.161 0.747 50 30 ACEARO CC#CC[C@@H](C)[NH3+] 51665158 171194300 /nfs/dbraw/zinc/19/43/00/171194300.db2.gz NQECNYGAVGZCPD-ZCFIWIBFSA-N 1 0 97.161 0.747 50 30 ACEARO CC#COC1CC[NH2+]CC1 72233203 171194926 /nfs/dbraw/zinc/19/49/26/171194926.db2.gz NVHZZZHWXAGTTE-UHFFFAOYSA-N 1 0 139.198 0.736 50 30 ACEARO C#Cc1cccnc1N 72230789 171195260 /nfs/dbraw/zinc/19/52/60/171195260.db2.gz DQEVAYRCQIJNJE-UHFFFAOYSA-N 1 0 118.139 0.645 50 30 in-vitro ACEARO C#C[C@@H](CO)[NH2+]Cc1ccccc1 55027850 171195594 /nfs/dbraw/zinc/19/55/94/171195594.db2.gz HHDHGCBLNXIBBY-NSHDSACASA-N 1 0 175.231 0.770 50 30 ACEARO C=C(Br)C[NH3+] 57217534 171196957 /nfs/dbraw/zinc/19/69/57/171196957.db2.gz XFSISDMYBCYBKG-UHFFFAOYSA-N 1 0 135.992 0.854 50 30 in-vitro ACEARO C#Cc1ccnc(N)c1 95642447 171198588 /nfs/dbraw/zinc/19/85/88/171198588.db2.gz IVHOXQCVRPYIDC-UHFFFAOYSA-N 1 0 118.139 0.645 50 30 ACEARO C#CCNC(=O)C[N@@H+](C)[C@H](C)C1CC1 65564179 171199305 /nfs/dbraw/zinc/19/93/05/171199305.db2.gz HTEJDHOPDZXQLU-SECBINFHSA-N 1 0 194.278 0.466 50 30 ACEARO CC[NH+](CC)CC#C[C@@H](C)O 5715131 171205431 /nfs/dbraw/zinc/20/54/31/171205431.db2.gz ZBCYIXSZVFKXMB-SECBINFHSA-N 1 0 155.241 0.712 50 30 in-vitro ACEARO C#C[C@@H]([NH3+])CC 6001515 171205487 /nfs/dbraw/zinc/20/54/87/171205487.db2.gz MSNZFDLOGHAYJE-RXMQYKEDSA-N 1 0 83.134 0.357 50 30 in-vitro ACEARO C#CCOC[C@@H]1CCC[NH2+]C1 14631073 171206595 /nfs/dbraw/zinc/20/65/95/171206595.db2.gz FGHJMROJNXGNDF-SECBINFHSA-N 1 0 153.225 0.636 50 30 ACEARO C#CCOC1CC[NH2+]CC1 14631866 171206640 /nfs/dbraw/zinc/20/66/40/171206640.db2.gz LYWWBTTXRARIPK-UHFFFAOYSA-N 1 0 139.198 0.388 50 30 in-vitro ACEARO C#CCOCC1CC[NH2+]CC1 14631382 171206651 /nfs/dbraw/zinc/20/66/51/171206651.db2.gz HHQHFQSQJUKIHT-UHFFFAOYSA-N 1 0 153.225 0.636 50 30 in-vitro ACEARO C[Si](C)(C)C#CC[NH3+] 196247969 171206863 /nfs/dbraw/zinc/20/68/63/171206863.db2.gz ZWLNIAFAHZTVBP-UHFFFAOYSA-N 1 0 127.263 0.826 50 30 ACEARO C#CCO[C@@H]1CCC[NH2+]C1 14631551 171206866 /nfs/dbraw/zinc/20/68/66/171206866.db2.gz QUAFVYCHPUOSDS-MRVPVSSYSA-N 1 0 139.198 0.388 50 30 in-vitro ACEARO C#CCOC[C@H]1CCC[NH2+]C1 14631075 171206897 /nfs/dbraw/zinc/20/68/97/171206897.db2.gz FGHJMROJNXGNDF-VIFPVBQESA-N 1 0 153.225 0.636 50 30 ACEARO C#CCO[C@H]1CCC[NH2+]C1 14631553 171207019 /nfs/dbraw/zinc/20/70/19/171207019.db2.gz QUAFVYCHPUOSDS-QMMMGPOBSA-N 1 0 139.198 0.388 50 30 in-vitro ACEARO [NH3+]CC#Cc1cccnc1 13607158 171207021 /nfs/dbraw/zinc/20/70/21/171207021.db2.gz BGKUWZFWNZFRMO-UHFFFAOYSA-N 1 0 132.166 0.392 50 30 in-vivo ACEARO C#CC[N@H+]1CCC[C@@H](O)C1 1561538 171207496 /nfs/dbraw/zinc/20/74/96/171207496.db2.gz SIYJFRXEYQGHPD-MRVPVSSYSA-N 1 0 139.198 0.076 50 30 ACEARO C#CCO[C@H]1C[NH+]2CCC1CC2 1547638 171207577 /nfs/dbraw/zinc/20/75/77/171207577.db2.gz XVFJONKUSLSKSW-JTQLQIEISA-N 1 0 165.236 0.730 50 30 investigational ACEARO C#CC[N@H+]1CCC[C@H](O)C1 1561540 171207625 /nfs/dbraw/zinc/20/76/25/171207625.db2.gz SIYJFRXEYQGHPD-QMMMGPOBSA-N 1 0 139.198 0.076 50 30 ACEARO C=CCOC(=O)N1CCC([NH3+])CC1 2391922 171208178 /nfs/dbraw/zinc/20/81/78/171208178.db2.gz XKLGRJGBMKOQDK-UHFFFAOYSA-N 1 0 184.239 0.732 50 30 ACEARO C#CCOC(=O)C1=CCC[N@@H+](C)C1 25720839 171211990 /nfs/dbraw/zinc/21/19/90/171211990.db2.gz SPHRJZBOFYIKMC-UHFFFAOYSA-N 1 0 179.219 0.425 50 30 in-vitro ACEARO C=CCOC(=O)NCCCC[NH3+] 25695854 171212044 /nfs/dbraw/zinc/21/20/44/171212044.db2.gz DELNXWAHGWREER-UHFFFAOYSA-N 1 0 172.228 0.638 50 30 ACEARO C#CC[NH+]1CCCC1 31720204 171212099 /nfs/dbraw/zinc/21/20/99/171212099.db2.gz IUGUPWHFLZEPHN-UHFFFAOYSA-N 1 0 109.172 0.715 50 30 in-vitro ACEARO C#CCC[NH+]1CCOCC1 34448235 171212354 /nfs/dbraw/zinc/21/23/54/171212354.db2.gz UQHZDUJZHRSWFK-UHFFFAOYSA-N 1 0 139.198 0.342 50 30 in-vitro ACEARO C#CC[NH+]1CCC(O)CC1 35017959 171212418 /nfs/dbraw/zinc/21/24/18/171212418.db2.gz CEUZTHSDJADUSJ-UHFFFAOYSA-N 1 0 139.198 0.076 50 30 ACEARO CC#CCC[NH3+] 34143741 171212527 /nfs/dbraw/zinc/21/25/27/171212527.db2.gz IFGQNSAUMOFJNS-UHFFFAOYSA-N 1 0 83.134 0.359 50 30 in-vitro ACEARO C#C[C@@H]([NH3+])C(C)(C)C 78724381 171220355 /nfs/dbraw/zinc/22/03/55/171220355.db2.gz PMWAAXIXEBSFCD-ZCFIWIBFSA-N 1 0 111.188 0.993 50 30 in-vitro ACEARO CC#CCOc1cc(C(N)=[NH2+])ccn1 263623215 171220474 /nfs/dbraw/zinc/22/04/74/171220474.db2.gz FRAPVIYOFGOKCX-UHFFFAOYSA-N 1 0 189.218 0.768 50 30 ACEARO [NH3+]CC#Cc1ccccn1 82163937 171222187 /nfs/dbraw/zinc/22/21/87/171222187.db2.gz MAZIPCIZUJEODT-UHFFFAOYSA-N 1 0 132.166 0.392 50 30 in-vitro ACEARO C/C=C/C(=O)NCC#CC[NH+](C)C 85470512 171223159 /nfs/dbraw/zinc/22/31/59/171223159.db2.gz YBFINEKKUOVFPR-QPJJXVBHSA-N 1 0 180.251 0.244 50 30 ACEARO C#C[C@@H]([NH3+])[C@H]1CCCO1 83947721 171223281 /nfs/dbraw/zinc/22/32/81/171223281.db2.gz GLIYPZPVBJJGAP-RNFRBKRXSA-N 1 0 125.171 0.126 50 30 in-vitro ACEARO C=CCOC(=O)C(C)(C)[NH3+] 34370048 171225963 /nfs/dbraw/zinc/22/59/63/171225963.db2.gz WGTZLCLKDHIOHK-UHFFFAOYSA-N 1 0 143.186 0.453 50 30 ACEARO C#C[C@H]([NH3+])C[C@H]1CCOC1 157495424 344108068 /nfs/dbraw/zinc/10/80/68/344108068.db2.gz UHJJXRVEWANAFI-SFYZADRCSA-N 1 0 139.198 0.374 50 30 ACEARO C[NH+]1CCC(C)(/C(N)=N/O)CC1 226329077 344499404 /nfs/dbraw/zinc/49/94/04/344499404.db2.gz ZTVGFLYMVKPOTJ-UHFFFAOYSA-N 1 0 171.244 0.465 50 30 ACEARO C[N@+]12CCCC[C@@H]1CNC(=O)C2 247646516 344826468 /nfs/dbraw/zinc/82/64/68/344826468.db2.gz KKRNKTUUHNVAIL-LDYMZIIASA-O 1 0 169.248 0.115 50 30 ACEARO N#Cc1ccccc1OC1C[NH2+]C1 62810177 204020301 /nfs/dbraw/zinc/02/03/01/204020301.db2.gz STGGIVCDUXMOEU-UHFFFAOYSA-N 1 0 174.203 0.909 50 30 ACEARO N#Cc1ccc(OCC[NH3+])nc1 51870226 207352914 /nfs/dbraw/zinc/35/29/14/207352914.db2.gz MUAFRZCWJBGFJF-UHFFFAOYSA-N 1 0 163.180 0.291 50 30 ACEARO CC[C@@H](C(=O)OC)[N+](C)(C)C 5467613 351344711 /nfs/dbraw/zinc/34/47/11/351344711.db2.gz HCXNOKPAEPWWQW-ZETCQYMHSA-N 1 0 160.237 0.644 50 30 ACEARO N#Cc1ncccc1OC1C[NH2+]C1 131816990 268328802 /nfs/dbraw/zinc/32/88/02/268328802.db2.gz CISAFLWSJLZWCF-UHFFFAOYSA-N 1 0 175.191 0.304 50 30 ACEARO N#CC1(C[NH3+])CC1 66054997 325604831 /nfs/dbraw/zinc/60/48/31/325604831.db2.gz WICRKCABAQJKSY-UHFFFAOYSA-N 1 0 96.133 0.249 50 30 in-vitro ACEARO C#C[C@@H]([NH3+])C1CCOCC1 83947781 325609305 /nfs/dbraw/zinc/60/93/05/325609305.db2.gz RGYYXRCIKYGFIB-MRVPVSSYSA-N 1 0 139.198 0.374 50 30 in-vitro ACEARO C#C[C@@H]([NH3+])[C@@H]1CCCCO1 130260449 325622797 /nfs/dbraw/zinc/62/27/97/325622797.db2.gz JCBSSBZAQMJQCB-SFYZADRCSA-N 1 0 139.198 0.516 50 30 ACEARO C#C[C@@H]([NH3+])[C@H]1CCCCO1 130260827 325622872 /nfs/dbraw/zinc/62/28/72/325622872.db2.gz JCBSSBZAQMJQCB-HTQZYQBOSA-N 1 0 139.198 0.516 50 30 ACEARO C#C[C@H]([NH3+])[C@@H]1CCCCO1 130260239 325622888 /nfs/dbraw/zinc/62/28/88/325622888.db2.gz JCBSSBZAQMJQCB-YUMQZZPRSA-N 1 0 139.198 0.516 50 30 ACEARO C[N+](C)(C)CC#N 1682427 342958048 /nfs/dbraw/zinc/95/80/48/342958048.db2.gz FCFDNBCKGVPNOG-UHFFFAOYSA-N 1 0 99.157 0.216 50 30 ACEARO Cn1c[n+](N=Cc2ccco2)cn1 283576 342932926 /nfs/dbraw/zinc/93/29/26/342932926.db2.gz XTUIGGFCWIKLGB-WEVVVXLNSA-N 1 0 177.187 0.183 50 30 ACEARO C[n+]1cccc(C#N)c1 330999 342933559 /nfs/dbraw/zinc/93/35/59/342933559.db2.gz YPQVJNCIBVIPOK-UHFFFAOYSA-N 1 0 119.147 0.383 50 30 in-vitro ACEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@H]2CO 403190 342938296 /nfs/dbraw/zinc/93/82/96/342938296.db2.gz GAFZBOMPQVRGKU-UTLUCORTSA-N 1 0 167.252 0.875 50 30 in-vitro ACEARO C[NH+](C)CCS 1481997 342945658 /nfs/dbraw/zinc/94/56/58/342945658.db2.gz DENMGZODXQRYAR-UHFFFAOYSA-N 1 0 105.206 0.478 50 30 in-man ACEARO CN(/N=C/c1ccccc1)C(N)=[NH2+] 1577941 342948806 /nfs/dbraw/zinc/94/88/06/342948806.db2.gz DEPZCMWLTYRWQG-KPKJPENVSA-N 1 0 176.223 0.846 50 30 ACEARO C[NH2+]CCC#N 1586651 342949704 /nfs/dbraw/zinc/94/97/04/342949704.db2.gz UNIJBMUBHBAUET-UHFFFAOYSA-N 1 0 84.122 0.119 50 30 in-vitro ACEARO C[NH+](C)C(C)(C)C=O 1646302 342954074 /nfs/dbraw/zinc/95/40/74/342954074.db2.gz HQVOWZWVYHHPHA-UHFFFAOYSA-N 1 0 115.176 0.526 50 30 ACEARO CCC[NH2+]CCC#N 1672502 342956409 /nfs/dbraw/zinc/95/64/09/342956409.db2.gz MZQXEAUWIMFFCG-UHFFFAOYSA-N 1 0 112.176 0.900 50 30 ACEARO CCOC(=O)C[n+]1ccccc1 1674154 342956804 /nfs/dbraw/zinc/95/68/04/342956804.db2.gz YVYHSLJKEUXGQB-UHFFFAOYSA-N 1 0 166.200 0.537 50 30 ACEARO CC(C)[NH2+]CCC#N 1688364 342958650 /nfs/dbraw/zinc/95/86/50/342958650.db2.gz XBAXAJAODIQLCI-UHFFFAOYSA-N 1 0 112.176 0.898 50 30 ACEARO C[N+](=O)Cc1ccncc1 2665331 342979714 /nfs/dbraw/zinc/97/97/14/342979714.db2.gz XRVXMGGFNHTYFU-TWGQIWQCSA-N 1 0 136.154 0.641 50 30 ACEARO C[NH2+]CCCc1[nH]nc(N)c1C#N 3887397 342986013 /nfs/dbraw/zinc/98/60/13/342986013.db2.gz FJYUWIMEBHUCPT-UHFFFAOYSA-N 1 0 179.227 0.016 50 30 in-vitro ACEARO Cn1c[n+](CC#N)c2ccccc21 4083422 342987246 /nfs/dbraw/zinc/98/72/46/342987246.db2.gz MHXOMMDIQABFOS-UHFFFAOYSA-N 1 0 172.211 0.989 50 30 ACEARO C[NH+]1CCC(=NO)CC1 4218811 342988845 /nfs/dbraw/zinc/98/88/45/342988845.db2.gz PMWKIHOURGCZOJ-UHFFFAOYSA-N 1 0 128.175 0.542 50 30 in-vitro ACEARO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CO 4521587 342992335 /nfs/dbraw/zinc/99/23/35/342992335.db2.gz GAFZBOMPQVRGKU-LPEHRKFASA-N 1 0 167.252 0.875 50 30 in-vitro ACEARO C[C@H]1C[NH2+][C@H](C)C/C1=N/O 4729464 342994342 /nfs/dbraw/zinc/99/43/42/342994342.db2.gz KGBNPUJGRLUWIP-MOHAZFOQSA-N 1 0 142.202 0.835 50 30 ACEARO C[C@H]1C/C(=N/O)[C@@H](C)C[NH2+]1 4729465 342994418 /nfs/dbraw/zinc/99/44/18/342994418.db2.gz KGBNPUJGRLUWIP-HQWLIYIGSA-N 1 0 142.202 0.835 50 30 ACEARO C[C@H]1C/C(=N/O)[C@H](C)C[NH2+]1 4729462 342994747 /nfs/dbraw/zinc/99/47/47/342994747.db2.gz KGBNPUJGRLUWIP-BQYHWIFMSA-N 1 0 142.202 0.835 50 30 ACEARO C[C@H](S)C[NH3+] 4776051 342995203 /nfs/dbraw/zinc/99/52/03/342995203.db2.gz MHJPNBAEWSRKBK-VKHMYHEASA-N 1 0 91.179 0.263 50 30 in-vitro ACEARO Cc1cc[n+](C[C@@H]2CO2)c(C)c1 4950610 342996994 /nfs/dbraw/zinc/99/69/94/342996994.db2.gz DWEQBZFGBRBXAW-SNVBAGLBSA-N 1 0 164.228 0.990 50 30 ACEARO CC(C)[N@H+](C)C[C@H]1CO1 5066667 342998723 /nfs/dbraw/zinc/99/87/23/342998723.db2.gz KRSKXWNYUQDZLG-ZETCQYMHSA-N 1 0 129.203 0.725 50 30 in-vitro ACEARO CC(C)[N@H+](C)C[C@@H]1CO1 5066656 342998795 /nfs/dbraw/zinc/99/87/95/342998795.db2.gz KRSKXWNYUQDZLG-SSDOTTSWSA-N 1 0 129.203 0.725 50 30 in-vitro ACEARO C[C@H]([NH3+])CS 5138737 342999102 /nfs/dbraw/zinc/99/91/02/342999102.db2.gz DJJIBYYAHJOUMY-VKHMYHEASA-N 1 0 91.179 0.263 50 30 in-vivo ACEARO C[NH+](C)CC#CC(C)(C)O 5167710 342999451 /nfs/dbraw/zinc/99/94/51/342999451.db2.gz VBARYRPUABJYGW-UHFFFAOYSA-N 1 0 141.214 0.322 50 30 ACEARO CC[C@H](C(=O)OC)[N+](C)(C)C 5468464 343003424 /nfs/dbraw/zinc/00/34/24/343003424.db2.gz HCXNOKPAEPWWQW-SSDOTTSWSA-N 1 0 160.237 0.644 50 30 ACEARO C[C@H](C#N)C[NH3+] 5735095 343007131 /nfs/dbraw/zinc/00/71/31/343007131.db2.gz GDIMNXJSMJSDSB-BYPYZUCNSA-N 1 0 84.122 0.105 50 30 ACEARO CC[C@@H]([NH3+])CC#N 5925539 343009970 /nfs/dbraw/zinc/00/99/70/343009970.db2.gz FVPPLRDSFQDFLX-RXMQYKEDSA-N 1 0 98.149 0.637 50 30 in-vitro ACEARO C[C@H]([NH3+])CC#N 6020350 343011130 /nfs/dbraw/zinc/01/11/30/343011130.db2.gz PPBSMPOYVPZOFM-BYPYZUCNSA-N 1 0 84.122 0.247 50 30 in-vitro ACEARO Cc1ccsc1C=NNC(N)=[NH2+] 6413397 343014109 /nfs/dbraw/zinc/01/41/09/343014109.db2.gz NDORRUKSEWCXIL-ONNFQVAWSA-N 1 0 182.252 0.664 50 30 ACEARO Cc1ccccc1C=NNC(N)=[NH2+] 6413033 343014125 /nfs/dbraw/zinc/01/41/25/343014125.db2.gz NAFYBNDPHKSYLF-WUXMJOGZSA-N 1 0 176.223 0.602 50 30 ACEARO C[C@H]1CCC[N@H+](C/C(N)=N/O)C1 12336823 343028439 /nfs/dbraw/zinc/02/84/39/343028439.db2.gz XCWPFQBBRPXPRU-ZETCQYMHSA-N 1 0 171.244 0.465 50 30 ACEARO Cc1cc(C)c(C#N)c(NN)[nH+]1 12446191 343031408 /nfs/dbraw/zinc/03/14/08/343031408.db2.gz UZBVXKQXKABHPF-UHFFFAOYSA-N 1 0 162.196 0.856 50 30 ACEARO CC1(C)NC(C=NO)=C[N+]1=O 13758191 343037493 /nfs/dbraw/zinc/03/74/93/343037493.db2.gz RZHOEAGQLCOHEV-XVNBXDOJSA-N 1 0 155.157 0.218 50 30 ACEARO C#C[C@]1(O)CC[N@@H+](C)C[C@H]1C 15635773 343042556 /nfs/dbraw/zinc/04/25/56/343042556.db2.gz PNHQZPZHXOIOBF-BDAKNGLRSA-N 1 0 153.225 0.322 50 30 ACEARO C#C[C@]1(O)CC[N@@H+](C)C[C@@H]1C 15635775 343042811 /nfs/dbraw/zinc/04/28/11/343042811.db2.gz PNHQZPZHXOIOBF-IUCAKERBSA-N 1 0 153.225 0.322 50 30 ACEARO C[NH+]1CCC(C=O)CC1 19090841 343050291 /nfs/dbraw/zinc/05/02/91/343050291.db2.gz LKIYWJKEOOFVCV-UHFFFAOYSA-N 1 0 127.187 0.527 50 30 in-vitro ACEARO C[NH+]1CCN(CC#CC(C)(C)O)CC1 19367856 343053577 /nfs/dbraw/zinc/05/35/77/343053577.db2.gz PCLAWDQZQYSTEX-UHFFFAOYSA-N 1 0 196.294 0.008 50 30 ACEARO Cc1csc(NC(N)=[NH2+])n1 19419052 343054841 /nfs/dbraw/zinc/05/48/41/343054841.db2.gz KMNUGKCCBPMHJL-UHFFFAOYSA-N 1 0 156.214 0.356 50 30 in-vitro ACEARO C[NH+]1CCN(CCCC#N)CC1 19480008 343056203 /nfs/dbraw/zinc/05/62/03/343056203.db2.gz KFHQJFCEGVTMSZ-UHFFFAOYSA-N 1 0 167.256 0.538 50 30 in-vitro ACEARO C[NH+](C)Cc1ccc(/C(N)=N/O)cc1 19488864 343056630 /nfs/dbraw/zinc/05/66/30/343056630.db2.gz SBLSEVFRCBMSFH-UHFFFAOYSA-N 1 0 193.250 0.843 50 30 in-vitro ACEARO CN(C)C1(C#N)CC[NH2+]CC1 19685198 343058229 /nfs/dbraw/zinc/05/82/29/343058229.db2.gz NOHFNNLNFGDGMP-UHFFFAOYSA-N 1 0 153.229 0.194 50 30 in-vitro ACEARO CN1CC[NH+](CC(C)(C)C=O)CC1 19735189 343059582 /nfs/dbraw/zinc/05/95/82/343059582.db2.gz YOCZDLHCZMTYNC-UHFFFAOYSA-N 1 0 184.283 0.459 50 30 ACEARO CC[C@@H](O)C#CCN1CC[NH+](C)CC1 19830801 343061311 /nfs/dbraw/zinc/06/13/11/343061311.db2.gz ABSOBNHEHFGVMZ-LLVKDONJSA-N 1 0 196.294 0.008 50 30 ACEARO C[NH+]1CCN(C(C)(C)C#N)CC1 19872662 343062339 /nfs/dbraw/zinc/06/23/39/343062339.db2.gz SWRPBLUSCBYCPV-UHFFFAOYSA-N 1 0 167.256 0.536 50 30 in-vitro ACEARO C[C@H](C#N)N1CC[NH+](C)CC1 19935112 343064514 /nfs/dbraw/zinc/06/45/14/343064514.db2.gz HEENAZUJVXSMHE-MRVPVSSYSA-N 1 0 153.229 0.146 50 30 in-vitro ACEARO CC(C)[C@H](C#N)N1CC[NH2+]CC1 20268583 343070836 /nfs/dbraw/zinc/07/08/36/343070836.db2.gz YNRKRSARIUEUAT-VIFPVBQESA-N 1 0 167.256 0.440 50 30 ACEARO CC(C)[C@@H](C#N)N1CC[NH2+]CC1 20268581 343070915 /nfs/dbraw/zinc/07/09/15/343070915.db2.gz YNRKRSARIUEUAT-SECBINFHSA-N 1 0 167.256 0.440 50 30 ACEARO Cc1cc(C)c(C#N)c(NCC[NH3+])n1 21948711 343075649 /nfs/dbraw/zinc/07/56/49/343075649.db2.gz ASWFYRRGAKWHHK-UHFFFAOYSA-N 1 0 190.250 0.941 50 30 ACEARO CC12CN3CC[N@H+](CC(C3)[C@@]13CO3)C2 22457818 343081205 /nfs/dbraw/zinc/08/12/05/343081205.db2.gz WOJWBFCXFMXEDW-ILDUYXDCSA-N 1 0 194.278 0.023 50 30 ACEARO CC12CN3CC[N@H+](CC(C3)/C1=N\O)C2 22939148 343083025 /nfs/dbraw/zinc/08/30/25/343083025.db2.gz RPOOBTYCPXMBNZ-PKNBQFBNSA-N 1 0 195.266 0.084 50 30 ACEARO CN(C)c1ccc(NC(N)=[NH2+])cc1 26423543 343088083 /nfs/dbraw/zinc/08/80/83/343088083.db2.gz NAAHSJLHESEXLU-UHFFFAOYSA-N 1 0 178.239 0.658 50 30 in-vitro ACEARO C[NH+]1CCC(C)(C=O)CC1 29865875 343092885 /nfs/dbraw/zinc/09/28/85/343092885.db2.gz XIXDVORUELSTEC-UHFFFAOYSA-N 1 0 141.214 0.917 50 30 in-vitro ACEARO CN(C)/C=C(\Cl)C=[N+](C)C 30678639 343093086 /nfs/dbraw/zinc/09/30/86/343093086.db2.gz ZCWYTDUBAJRUHF-UHFFFAOYSA-N 1 0 161.656 0.971 50 30 in-vitro ACEARO C[NH+](C)CCCNCCC#N 31362504 343093362 /nfs/dbraw/zinc/09/33/62/343093362.db2.gz YALMGFWDBZZMMB-UHFFFAOYSA-N 1 0 155.245 0.441 50 30 ACEARO C[N@H+](CCO)Cc1cccc(C#N)c1 31945965 343094802 /nfs/dbraw/zinc/09/48/02/343094802.db2.gz PWBRTHBTRXXYEA-UHFFFAOYSA-N 1 0 190.246 0.982 50 30 in-vitro ACEARO C[NH+]1CCC(C#N)CC1 32005352 343095182 /nfs/dbraw/zinc/09/51/82/343095182.db2.gz HNAKTMSXYZOSTP-UHFFFAOYSA-N 1 0 124.187 0.852 50 30 in-vitro ACEARO C[NH2+]C(C)(C)/C(C)=N/O 33459520 343104951 /nfs/dbraw/zinc/10/49/51/343104951.db2.gz ZNYAYGFZHXQCMX-VMPITWQZSA-N 1 0 130.191 0.835 50 30 in-vitro ACEARO C[NH+](C)CCCS 33605002 343105579 /nfs/dbraw/zinc/10/55/79/343105579.db2.gz HSAYSFNFCZEPCN-UHFFFAOYSA-N 1 0 119.233 0.868 50 30 in-vitro ACEARO CC(C)[NH+]1CCN(CCC#N)CC1 35216106 343130431 /nfs/dbraw/zinc/13/04/31/343130431.db2.gz XHYGIHUOBRBKKP-UHFFFAOYSA-N 1 0 181.283 0.926 50 30 ACEARO C[C@H](C#N)C[NH2+]C1CC1 36667789 343147350 /nfs/dbraw/zinc/14/73/50/343147350.db2.gz GQXBYZBVHKCIGF-ZCFIWIBFSA-N 1 0 124.187 0.898 50 30 in-vitro ACEARO C[N@H+](C[C@@H]1CO1)C1CC1 37081089 343158679 /nfs/dbraw/zinc/15/86/79/343158679.db2.gz YCHKICCQWVCYON-SSDOTTSWSA-N 1 0 127.187 0.479 50 30 in-vitro ACEARO C[N@H+](C[C@H]1CO1)C1CC1 37081090 343158700 /nfs/dbraw/zinc/15/87/00/343158700.db2.gz YCHKICCQWVCYON-ZETCQYMHSA-N 1 0 127.187 0.479 50 30 in-vitro ACEARO CC(C)[C@@H](CO)/[NH+]=C/N(C)C 39147563 343204792 /nfs/dbraw/zinc/20/47/92/343204792.db2.gz FMDWXFWYAAMFJV-GTUWVTDSSA-N 1 0 158.245 0.593 50 30 ACEARO C#C[C@@]1(O)CC[N@@H+](C)C[C@H]1C 39404782 343211941 /nfs/dbraw/zinc/21/19/41/343211941.db2.gz PNHQZPZHXOIOBF-RKDXNWHRSA-N 1 0 153.225 0.322 50 30 ACEARO C#C[C@@]1(O)CC[N@@H+](C)C[C@@H]1C 39404783 343211965 /nfs/dbraw/zinc/21/19/65/343211965.db2.gz PNHQZPZHXOIOBF-DTWKUNHWSA-N 1 0 153.225 0.322 50 30 ACEARO Cc1nc(C#N)c(N2CC[NH2+]CC2)o1 41166685 343230482 /nfs/dbraw/zinc/23/04/82/343230482.db2.gz BTSOQZZAXPALAY-UHFFFAOYSA-N 1 0 192.222 0.264 50 30 ACEARO C#CC[NH+]1CCC(C(=O)OC)CC1 41635707 343235745 /nfs/dbraw/zinc/23/57/45/343235745.db2.gz AOBHXSNCRGTQOH-UHFFFAOYSA-N 1 0 181.235 0.505 50 30 ACEARO Cc1cc(C)cc(C(N)=[NH+]N)c1 42038466 343237077 /nfs/dbraw/zinc/23/70/77/343237077.db2.gz YSLUDOIWFAPRPW-UHFFFAOYSA-N 1 0 163.224 0.882 50 30 in-vitro ACEARO Cc1cc(C)c(C#N)c(OCC[NH3+])n1 43220522 343250451 /nfs/dbraw/zinc/25/04/51/343250451.db2.gz GOPKMZHDVMPCIW-UHFFFAOYSA-N 1 0 191.234 0.908 50 30 ACEARO C[C@H](C/C(N)=N\O)[NH+](C)C 48257828 343273910 /nfs/dbraw/zinc/27/39/10/343273910.db2.gz CWFPWVOUUKFEDS-RXMQYKEDSA-N 1 0 145.206 0.073 50 30 in-vitro ACEARO CC[C@H](C)NC(=[NH2+])NCCOC 58363292 343339644 /nfs/dbraw/zinc/33/96/44/343339644.db2.gz MPJGFFFZEOEZGA-ZETCQYMHSA-N 1 0 173.260 0.336 50 30 ACEARO C#CCC1(O)CC[NH2+]CC1 63076779 343401132 /nfs/dbraw/zinc/40/11/32/343401132.db2.gz BJYQAKIZSOGOGE-UHFFFAOYSA-N 1 0 139.198 0.124 50 30 ACEARO Cc1nc(NC(N)=[NH2+])sc1C 63110839 343403126 /nfs/dbraw/zinc/40/31/26/343403126.db2.gz GENIYTZGQSLSPB-UHFFFAOYSA-N 1 0 170.241 0.665 50 30 ACEARO C#CCNC(=O)C[N@@H+](C)[C@@H](C)C1CC1 65564177 343408489 /nfs/dbraw/zinc/40/84/89/343408489.db2.gz HTEJDHOPDZXQLU-VIFPVBQESA-N 1 0 194.278 0.466 50 30 ACEARO CCC[N@H+](CC)CC#CCO 65740995 343408936 /nfs/dbraw/zinc/40/89/36/343408936.db2.gz HVWXQVWZOOYZKU-UHFFFAOYSA-N 1 0 155.241 0.714 50 30 in-vitro ACEARO C[NH+](C)CCCC=O 67175989 343410887 /nfs/dbraw/zinc/41/08/87/343410887.db2.gz MWVVYUVMPBNOKP-UHFFFAOYSA-N 1 0 115.176 0.527 50 30 ACEARO C[C@H]1C[NH2+]C[C@@H](C)N1CC#N 68914784 343415040 /nfs/dbraw/zinc/41/50/40/343415040.db2.gz YCLVKDRZRVMKBU-OCAPTIKFSA-N 1 0 153.229 0.192 50 30 ACEARO C#CC[NH+]1CCC(C#N)CC1 70212638 343479456 /nfs/dbraw/zinc/47/94/56/343479456.db2.gz BLIPUZLPSIPOOM-UHFFFAOYSA-N 1 0 148.209 0.855 50 30 ACEARO C=CCC[NH+]1CC(O)C1 70595520 343500865 /nfs/dbraw/zinc/50/08/65/343500865.db2.gz VGCUYYHFCCRHLS-UHFFFAOYSA-N 1 0 127.187 0.239 50 30 ACEARO N/C(=N/O)c1cccc(C[NH3+])c1 70603414 343501749 /nfs/dbraw/zinc/50/17/49/343501749.db2.gz SQWXJKITVAQJFX-UHFFFAOYSA-N 1 0 165.196 0.240 50 30 ACEARO C[N@@H+]1CCC[C@@H](/C(N)=N/O)C1 70663353 343522594 /nfs/dbraw/zinc/52/25/94/343522594.db2.gz ASTGCFFFALEDKG-ZCFIWIBFSA-N 1 0 157.217 0.075 50 30 in-vitro ACEARO C[N@@H+]1CCC[C@H](/C(N)=N/O)C1 70663352 343522773 /nfs/dbraw/zinc/52/27/73/343522773.db2.gz ASTGCFFFALEDKG-LURJTMIESA-N 1 0 157.217 0.075 50 30 in-vitro ACEARO CC(C)[NH+]1CCC(/C(N)=N/O)CC1 70663895 343523070 /nfs/dbraw/zinc/52/30/70/343523070.db2.gz LDDGXQSJVMRSHM-UHFFFAOYSA-N 1 0 185.271 0.853 50 30 ACEARO C[N@@H+]1CCc2nc(N)c(C#N)cc2C1 71790355 343559035 /nfs/dbraw/zinc/55/90/35/343559035.db2.gz SBIXNVLNBYDQAY-UHFFFAOYSA-N 1 0 188.234 0.523 50 30 in-vitro ACEARO CNC(NCCOCC1CC1)=[NH+]C 75607281 343578368 /nfs/dbraw/zinc/57/83/68/343578368.db2.gz YHPIRFRYRCEUQK-UHFFFAOYSA-N 1 0 185.271 0.208 50 30 ACEARO CN1CCN(C)[C@H](CC#N)C1 82163108 343595645 /nfs/dbraw/zinc/59/56/45/343595645.db2.gz RCNVUOMIKSCKCH-MRVPVSSYSA-N 1 0 153.229 0.146 50 30 in-vitro ACEARO C[C@H]1CC[C@H](C#N)C[NH2+]1 82411523 343603147 /nfs/dbraw/zinc/60/31/47/343603147.db2.gz WKMBXOVOJRVWAG-NKWVEPMBSA-N 1 0 124.187 0.898 50 30 ACEARO N#C[C@@H]1CC12CC[NH2+]CC2 84306715 343633520 /nfs/dbraw/zinc/63/35/20/343633520.db2.gz AQZWRHROKXGPPV-ZETCQYMHSA-N 1 0 136.198 0.900 50 30 ACEARO N#Cc1nccn1CCC[NH3+] 87338638 343659868 /nfs/dbraw/zinc/65/98/68/343659868.db2.gz UXNLPQRNNVLLBP-UHFFFAOYSA-N 1 0 150.185 0.104 50 30 ACEARO CNC(=[NH+]N)c1ccc(F)cc1 90225625 343675121 /nfs/dbraw/zinc/67/51/21/343675121.db2.gz HFYVJANDVAMGGD-UHFFFAOYSA-N 1 0 167.187 0.665 50 30 in-vitro ACEARO C[C@]1(C#N)CC[NH2+]C1 91691269 343678013 /nfs/dbraw/zinc/67/80/13/343678013.db2.gz FVPYQTSLDMVWBM-ZCFIWIBFSA-N 1 0 110.160 0.510 50 30 in-vitro ACEARO C[NH+]=C(NCC(OC)OC)SC 96027735 343692849 /nfs/dbraw/zinc/69/28/49/343692849.db2.gz NWFOVMQGMHQHNQ-UHFFFAOYSA-N 1 0 192.284 0.544 50 30 ACEARO C#CCOCC1=CCC[N@@H+](C)C1 96028239 343692949 /nfs/dbraw/zinc/69/29/49/343692949.db2.gz CANUMEYKSDTSPH-UHFFFAOYSA-N 1 0 165.236 0.898 50 30 ACEARO CN1CC[NH+](CC(C)(C)/C=N/O)CC1 100147588 343711789 /nfs/dbraw/zinc/71/17/89/343711789.db2.gz YRXNIQZGKXJUFH-DHZHZOJOSA-N 1 0 199.298 0.720 50 30 ACEARO CC12CN3CC[N@H+](CC(C3)/C1=N/O)C2 100752692 343720366 /nfs/dbraw/zinc/72/03/66/343720366.db2.gz RPOOBTYCPXMBNZ-LUAWRHEFSA-N 1 0 195.266 0.084 50 30 ACEARO CN(C)/C=[NH+]/c1nncn1C 103016026 343726867 /nfs/dbraw/zinc/72/68/67/343726867.db2.gz DBVCUFSKPWEVFZ-QPJJXVBHSA-N 1 0 153.189 0.037 50 30 ACEARO [NH3+]CC#CC1CC1 104658503 343734659 /nfs/dbraw/zinc/73/46/59/343734659.db2.gz BSIJLGIHXMPQSU-UHFFFAOYSA-N 1 0 95.145 0.359 50 30 ACEARO C[NH+](C)CCNc1ccc(C#N)nc1 122442093 343779912 /nfs/dbraw/zinc/77/99/12/343779912.db2.gz JPZBKBUJWZSGNA-UHFFFAOYSA-N 1 0 190.250 0.927 50 30 ACEARO C#C[C@@H]([NH3+])C[C@@H]1CCOC1 157495278 344107911 /nfs/dbraw/zinc/10/79/11/344107911.db2.gz UHJJXRVEWANAFI-JGVFFNPUSA-N 1 0 139.198 0.374 50 30 ACEARO C#C[C@@H]([NH3+])C[C@H]1CCOC1 157495568 344108059 /nfs/dbraw/zinc/10/80/59/344108059.db2.gz UHJJXRVEWANAFI-HTQZYQBOSA-N 1 0 139.198 0.374 50 30 ACEARO C#C[C@H]([NH3+])C[C@@H]1CCOC1 157495122 344108081 /nfs/dbraw/zinc/10/80/81/344108081.db2.gz UHJJXRVEWANAFI-YUMQZZPRSA-N 1 0 139.198 0.374 50 30 ACEARO CC1(C)CC(=O)C(N)=C(C[NH3+])C1 165459743 344264509 /nfs/dbraw/zinc/26/45/09/344264509.db2.gz IWEKUJGINOFXEC-UHFFFAOYSA-N 1 0 168.240 0.547 50 30 ACEARO C=CC1C[NH2+]C1 169288216 344350583 /nfs/dbraw/zinc/35/05/83/344350583.db2.gz AVFCJUOQCOXIGQ-UHFFFAOYSA-N 1 0 83.134 0.392 50 30 ACEARO N#CCCOC1CC[NH2+]CC1 201402818 344365114 /nfs/dbraw/zinc/36/51/14/344365114.db2.gz RDMONYYVIKRNOA-UHFFFAOYSA-N 1 0 154.213 0.669 50 30 ACEARO CN(C)/C=[NH+]/c1ncnn1C 216866585 344399713 /nfs/dbraw/zinc/39/97/13/344399713.db2.gz ZNLNYXOBNCHMHS-VMPITWQZSA-N 1 0 153.189 0.037 50 30 ACEARO C#C[C@@H]1CC[C@H]([NH3+])C1 231563567 344654648 /nfs/dbraw/zinc/65/46/48/344654648.db2.gz GDSBTKMJDHHSPF-RQJHMYQMSA-N 1 0 109.172 0.747 50 30 ACEARO C=CC[C@]1(CO)CCC[NH2+]C1 238691796 344819304 /nfs/dbraw/zinc/81/93/04/344819304.db2.gz MOBPYYCVASVMHO-VIFPVBQESA-N 1 0 155.241 0.925 50 30 ACEARO C=CC[C@@]1(CO)CCC[NH2+]C1 238690577 344819454 /nfs/dbraw/zinc/81/94/54/344819454.db2.gz MOBPYYCVASVMHO-SECBINFHSA-N 1 0 155.241 0.925 50 30 ACEARO C[N@+]12CCCC[C@H]1CNC(=O)C2 247646507 344826411 /nfs/dbraw/zinc/82/64/11/344826411.db2.gz KKRNKTUUHNVAIL-GZMMTYOYSA-O 1 0 169.248 0.115 50 30 ACEARO C[N@@+]12CCCC[C@@H]1CNC(=O)C2 247646511 344826437 /nfs/dbraw/zinc/82/64/37/344826437.db2.gz KKRNKTUUHNVAIL-KCJUWKMLSA-O 1 0 169.248 0.115 50 30 ACEARO C[N@@+]12CCCC[C@H]1CNC(=O)C2 247646513 344826507 /nfs/dbraw/zinc/82/65/07/344826507.db2.gz KKRNKTUUHNVAIL-KWQFWETISA-O 1 0 169.248 0.115 50 30 ACEARO ON=C1CC[N@@H+](C2CC2)C1 252391116 344894239 /nfs/dbraw/zinc/89/42/39/344894239.db2.gz ZEFAMWXGEAKIGW-UHFFFAOYSA-N 1 0 140.186 0.685 50 30 ACEARO ON=C1CC[N@@H+]2CC[C@H]1C2 252584594 344903547 /nfs/dbraw/zinc/90/35/47/344903547.db2.gz BISSTFJMMIUKGD-LURJTMIESA-N 1 0 140.186 0.542 50 30 ACEARO C[C@H]1CC(=NO)[C@@H](C)C[NH2+]1 252694415 344908703 /nfs/dbraw/zinc/90/87/03/344908703.db2.gz KGBNPUJGRLUWIP-WDSKDSINSA-N 1 0 142.202 0.835 50 30 ACEARO C[C@H]1C[NH2+][C@H](C)CC1=NO 252694412 344909187 /nfs/dbraw/zinc/90/91/87/344909187.db2.gz KGBNPUJGRLUWIP-NTSWFWBYSA-N 1 0 142.202 0.835 50 30 ACEARO CC#CCOc1ncccc1C(N)=[NH2+] 263625033 344956926 /nfs/dbraw/zinc/95/69/26/344956926.db2.gz WENYWAKREBETLO-UHFFFAOYSA-N 1 0 189.218 0.768 50 30 ACEARO C#CCCC1(CC[NH3+])N=N1 306334144 345210579 /nfs/dbraw/zinc/21/05/79/345210579.db2.gz FMCIBERQJQEYIZ-UHFFFAOYSA-N 1 0 137.186 0.911 50 30 in-vitro ACEARO N#C[C@H]1C[C@H]([NH3+])C1 307560282 346112930 /nfs/dbraw/zinc/11/29/30/346112930.db2.gz PZADMZULTQOXJY-URHBZAFASA-N 1 0 96.133 0.247 50 30 ACEARO N#CC12CC([NH3+])(C1)C2 307626802 346155661 /nfs/dbraw/zinc/15/56/61/346155661.db2.gz IDGRIZONVXYBNY-UHFFFAOYSA-N 1 0 108.144 0.391 50 30 ACEARO N#C[C@H]1C[C@@H]([NH3+])C1 307634488 346160349 /nfs/dbraw/zinc/16/03/49/346160349.db2.gz PZADMZULTQOXJY-SYDPRGILSA-N 1 0 96.133 0.247 50 30 ACEARO N#CC1CCN(CC[NH3+])CC1 409428755 346687897 /nfs/dbraw/zinc/68/78/97/346687897.db2.gz OCVTYSNXVNWYQR-UHFFFAOYSA-N 1 0 153.229 0.181 50 30 ACEARO N#C[C@H]1CN2CC3CC2(CO1)C3 584879901 346746364 /nfs/dbraw/zinc/74/63/64/346746364.db2.gz IXGMUKPAZOSPHZ-MGURRDGZSA-N 1 0 164.208 0.373 50 30 ACEARO N#C[C@@H]1CN2CC3CC2(CO1)C3 584879903 346746387 /nfs/dbraw/zinc/74/63/87/346746387.db2.gz IXGMUKPAZOSPHZ-QJAFJHJLSA-N 1 0 164.208 0.373 50 30 ACEARO COC(C/[NH+]=C/N(C)C)OC 606241638 346973947 /nfs/dbraw/zinc/97/39/47/346973947.db2.gz LSTHYBRQJUNCEH-SOFGYWHQSA-N 1 0 160.217 0.195 50 30 ACEARO C[C@@H]1C/C(=N/O)[C@H](C)C[NH2+]1 4480411 351328935 /nfs/dbraw/zinc/32/89/35/351328935.db2.gz KGBNPUJGRLUWIP-GFVAHDQBSA-N 1 0 142.202 0.835 50 30 ACEARO c1ccc(NC2=[NH+]CCN2)cc1 4599049 351331122 /nfs/dbraw/zinc/33/11/22/351331122.db2.gz JCOPITWIWLFFPC-UHFFFAOYSA-N 1 0 161.208 0.867 50 30 ACEARO C#C[C@]1(O)C[C@H](C)[N+](C)(C)C[C@H]1C 4687060 351332084 /nfs/dbraw/zinc/33/20/84/351332084.db2.gz GRWLMGUBLGXQIT-VWYCJHECSA-N 1 0 182.287 0.855 50 30 ACEARO CC(C)(S)C[NH3+] 4773093 351333480 /nfs/dbraw/zinc/33/34/80/351333480.db2.gz MBPAUMHSIFBANF-UHFFFAOYSA-N 1 0 105.206 0.654 50 30 in-vitro ACEARO C[C@@H](S)C[NH3+] 5138791 351339991 /nfs/dbraw/zinc/33/99/91/351339991.db2.gz MHJPNBAEWSRKBK-GSVOUGTGSA-N 1 0 91.179 0.263 50 30 in-vitro ACEARO C=CCSC(N)=[NH2+] 5193890 351340869 /nfs/dbraw/zinc/34/08/69/351340869.db2.gz ZXOANPMNJZGRAM-UHFFFAOYSA-N 1 0 116.189 0.799 50 30 ACEARO CCOc1ccc(NC(N)=[NH2+])cc1 6439625 351351366 /nfs/dbraw/zinc/35/13/66/351351366.db2.gz GQGXTXAPHRNTIO-UHFFFAOYSA-N 1 0 179.223 0.990 50 30 ACEARO C[C@@H]1CCC[N@H+](C/C(N)=N/O)C1 12336822 351363083 /nfs/dbraw/zinc/36/30/83/351363083.db2.gz XCWPFQBBRPXPRU-SSDOTTSWSA-N 1 0 171.244 0.465 50 30 ACEARO O=C[C@@H]1CCCC[NH2+]1 16697974 351380035 /nfs/dbraw/zinc/38/00/35/351380035.db2.gz XHLCYFVJQKWNRH-LURJTMIESA-N 1 0 113.160 0.327 50 30 ACEARO O=C[C@H]1CCCC[NH2+]1 16697976 351380528 /nfs/dbraw/zinc/38/05/28/351380528.db2.gz XHLCYFVJQKWNRH-ZCFIWIBFSA-N 1 0 113.160 0.327 50 30 ACEARO C[C@@H]1CCCC[N@@H+]1C/C(N)=N/O 19472746 351391125 /nfs/dbraw/zinc/39/11/25/351391125.db2.gz GVZDABQVSXRGAK-SSDOTTSWSA-N 1 0 171.244 0.607 50 30 in-vitro ACEARO C#CC[NH+]1CCC(OC)CC1 41636311 351518750 /nfs/dbraw/zinc/51/87/50/351518750.db2.gz FYPWNSAINUKWSZ-UHFFFAOYSA-N 1 0 153.225 0.730 50 30 in-vitro ACEARO C#CC[NH+]1CCC(C(=O)OCC)CC1 41635739 351518592 /nfs/dbraw/zinc/51/85/92/351518592.db2.gz JUSOQWCRQRDWKL-UHFFFAOYSA-N 1 0 195.262 0.895 50 30 in-vitro ACEARO C=CCOCCO[C@H]1CC[NH2+]C1 42776060 351525563 /nfs/dbraw/zinc/52/55/63/351525563.db2.gz JHHUMHIIKLVEBT-VIFPVBQESA-N 1 0 171.240 0.568 50 30 ACEARO C=CC[NH+]1CCC(C(=O)N(C)C)CC1 58368198 351580883 /nfs/dbraw/zinc/58/08/83/351580883.db2.gz AJFPVTFBIQVYMK-UHFFFAOYSA-N 1 0 196.294 0.973 50 30 ACEARO C[C@@H]1C[NH2+]C[C@@H](C)N1CC#N 68914796 351596148 /nfs/dbraw/zinc/59/61/48/351596148.db2.gz YCLVKDRZRVMKBU-HTQZYQBOSA-N 1 0 153.229 0.192 50 30 ACEARO C=CCNC(=O)[C@H]1CC12CC[NH2+]CC2 69792161 351599773 /nfs/dbraw/zinc/59/97/73/351599773.db2.gz WEROOTYKKTVMJQ-SECBINFHSA-N 1 0 194.278 0.678 50 30 ACEARO S[C@@H]1CCC[NH2+]C1 72231412 351617623 /nfs/dbraw/zinc/61/76/23/351617623.db2.gz CJZCQFMMGIXMNU-RXMQYKEDSA-N 1 0 117.217 0.668 50 30 in-vitro ACEARO CCO[C@H]1C[C@H](NC(=[NH2+])NC)C1(C)C 72301912 351618695 /nfs/dbraw/zinc/61/86/95/351618695.db2.gz MQHUPDUREWMBNM-YUMQZZPRSA-N 1 0 199.298 0.724 50 30 ACEARO CCO[C@@H]1C[C@@H](NC(=[NH2+])NC)C1(C)C 72301913 351618734 /nfs/dbraw/zinc/61/87/34/351618734.db2.gz MQHUPDUREWMBNM-HTQZYQBOSA-N 1 0 199.298 0.724 50 30 ACEARO CCO[C@H]1C[C@@H](NC(=[NH2+])NC)C1(C)C 72301914 351618788 /nfs/dbraw/zinc/61/87/88/351618788.db2.gz MQHUPDUREWMBNM-SFYZADRCSA-N 1 0 199.298 0.724 50 30 ACEARO C[C@@]1(C#N)CCC[NH2+]C1 72362065 351620040 /nfs/dbraw/zinc/62/00/40/351620040.db2.gz COEWRZLZAGOSHG-ZETCQYMHSA-N 1 0 124.187 0.900 50 30 in-vitro ACEARO C[C@@H]1CC[C@H](C#N)C[NH2+]1 82411522 351638016 /nfs/dbraw/zinc/63/80/16/351638016.db2.gz WKMBXOVOJRVWAG-RNFRBKRXSA-N 1 0 124.187 0.898 50 30 ACEARO C#C[C@H]([NH3+])C1CCOCC1 83947780 351648258 /nfs/dbraw/zinc/64/82/58/351648258.db2.gz RGYYXRCIKYGFIB-QMMMGPOBSA-N 1 0 139.198 0.374 50 30 in-vitro ACEARO C=C1C[NH2+]C1 86882176 351656816 /nfs/dbraw/zinc/65/68/16/351656816.db2.gz KSMPVQGZQQURBU-UHFFFAOYSA-N 1 0 69.107 0.146 50 30 ACEARO C[C@@]1(C#N)CC[NH2+]C1 91691272 351666212 /nfs/dbraw/zinc/66/62/12/351666212.db2.gz FVPYQTSLDMVWBM-LURJTMIESA-N 1 0 110.160 0.510 50 30 in-vitro ACEARO CC(C)N=NC1=[NH+]CCCN1 96027743 351678263 /nfs/dbraw/zinc/67/82/63/351678263.db2.gz AIXSHPMSBIMPJE-UHFFFAOYSA-N 1 0 154.217 0.321 50 30 ACEARO N#Cc1ccc2c(c1)OC[C@H]2[NH3+] 104662235 351714592 /nfs/dbraw/zinc/71/45/92/351714592.db2.gz PGZVNAQUIZWZRP-MRVPVSSYSA-N 1 0 160.176 0.950 50 30 ACEARO N#Cc1ccc2c(c1)OC[C@@H]2[NH3+] 104662230 351714854 /nfs/dbraw/zinc/71/48/54/351714854.db2.gz PGZVNAQUIZWZRP-QMMMGPOBSA-N 1 0 160.176 0.950 50 30 ACEARO C#C[C@H]([NH3+])[C@H]1CCCCO1 130260643 351735171 /nfs/dbraw/zinc/73/51/71/351735171.db2.gz JCBSSBZAQMJQCB-JGVFFNPUSA-N 1 0 139.198 0.516 50 30 ACEARO CC(C)C[C@H]([NH3+])C(=O)[C@]1(C)CO1 145247604 351748118 /nfs/dbraw/zinc/74/81/18/351748118.db2.gz ASROSKVBCYFAHU-CBAPKCEASA-N 1 0 171.240 0.718 50 30 ACEARO C#C[C@]1(F)CC[NH2+]C1 156409720 351750429 /nfs/dbraw/zinc/75/04/29/351750429.db2.gz PTFZVIWKNHQKFI-LURJTMIESA-N 1 0 113.135 0.321 50 30 in-vitro ACEARO C#C[C@@]1(F)CC[NH2+]C1 156409819 351751025 /nfs/dbraw/zinc/75/10/25/351751025.db2.gz PTFZVIWKNHQKFI-ZCFIWIBFSA-N 1 0 113.135 0.321 50 30 in-vitro ACEARO C[C@@H]1CC(=NO)[C@H](C)C[NH2+]1 252694413 351841706 /nfs/dbraw/zinc/84/17/06/351841706.db2.gz KGBNPUJGRLUWIP-PHDIDXHHSA-N 1 0 142.202 0.835 50 30 ACEARO CC(C)[NH+]1CCN(C(C)(C)C=O)CC1 253496118 351845966 /nfs/dbraw/zinc/84/59/66/351845966.db2.gz HDTWNTNSCQKWFW-UHFFFAOYSA-N 1 0 198.310 0.990 50 30 in-vitro ACEARO C=CCOC(=O)N[C@@H]1CC[C@H]1[NH3+] 575433870 352201303 /nfs/dbraw/zinc/20/13/03/352201303.db2.gz RLRYTKFSHUYLCU-RNFRBKRXSA-N 1 0 170.212 0.388 50 30 ACEARO C#CCC1([NH3+])CCC1 575524963 352532801 /nfs/dbraw/zinc/53/28/01/352532801.db2.gz WSOPDKBLZUQYBI-UHFFFAOYSA-N 1 0 109.172 0.891 50 30 ACEARO C#CC[N@H+]1CCC[C@H](C(=O)OC)C1 97989633 371657333 /nfs/dbraw/zinc/65/73/33/371657333.db2.gz PNCOYPCTFNKJQQ-VIFPVBQESA-N 1 0 181.235 0.505 50 30 ACEARO CC#CCOc1ncccc1C[NH3+] 263623778 375437997 /nfs/dbraw/zinc/43/79/97/375437997.db2.gz KQKLKKXCMPRKKE-UHFFFAOYSA-N 1 0 176.219 0.942 50 30 ACEARO CC12CN3CC[N@H+](CC(C3)[C@]13CO3)C2 102061333 409448400 /nfs/dbraw/zinc/44/84/00/409448400.db2.gz WOJWBFCXFMXEDW-VQXHTEKXSA-N 1 0 194.278 0.023 50 30 ACEARO CCOC(=O)[C@H]1CCC[N+]1(C)C 5717634 717100757 /nfs/dbraw/zinc/10/07/57/717100757.db2.gz DYEAYLYVJSBXII-MRVPVSSYSA-N 1 0 172.248 0.788 50 30 ACEARO CCOC(=O)[C@@H]1CCC[N+]1(C)C 5717350 717101188 /nfs/dbraw/zinc/10/11/88/717101188.db2.gz DYEAYLYVJSBXII-QMMMGPOBSA-N 1 0 172.248 0.788 50 30 ACEARO C=C(C[NH3+])C1CCOCC1 258178136 573903228 /nfs/dbraw/zinc/90/32/28/573903228.db2.gz LVLXRKVTJBYFPI-UHFFFAOYSA-N 1 0 141.214 0.928 50 30 ACEARO C#CC[NH2+]C1CSC1 306344706 518287530 /nfs/dbraw/zinc/28/75/30/518287530.db2.gz CQAFXSNTOKQRBL-UHFFFAOYSA-N 1 0 127.212 0.325 50 30 in-vitro ACEARO C=CCCn1cc(C[NH3+])nn1 307737085 518728194 /nfs/dbraw/zinc/72/81/94/518728194.db2.gz CZHNGMJRGNGDIA-UHFFFAOYSA-N 1 0 152.201 0.313 50 30 ACEARO C[C@@H]1C[N@H+](C)CC/C1=N\O 15986998 629681378 /nfs/dbraw/zinc/68/13/78/629681378.db2.gz MIAZXTJATUTJQW-UCTBAKFRSA-N 1 0 142.202 0.788 50 30 ACEARO C[C@H](O)CC#CCN1CC[NH+](C)CC1 22859276 629881095 /nfs/dbraw/zinc/88/10/95/629881095.db2.gz WYUOBWBUWMTIBT-NSHDSACASA-N 1 0 196.294 0.008 50 30 ACEARO CC1=[N+]([O-])[C@H]2CCCC[C@H]2N(O)C1=O 23114658 629893149 /nfs/dbraw/zinc/89/31/49/629893149.db2.gz HCIQWAQDKKPTED-JGVFFNPUSA-N 1 0 198.222 0.500 50 30 ACEARO CN(C)/C=C\C=[N+](C)C 81952357 523967727 /nfs/dbraw/zinc/96/77/27/523967727.db2.gz KLWCGYWAYQPVBC-UHFFFAOYSA-N 1 0 127.211 0.405 50 30 in-vitro ACEARO C#CCC[N@@H+](C)CC 82493767 630843353 /nfs/dbraw/zinc/84/33/53/630843353.db2.gz DOPSSTFTQBFBJE-UHFFFAOYSA-N 1 0 111.188 0.961 50 30 ACEARO C#CCN1CC[C@@H]([NH+](C)C)C1 62967698 630884028 /nfs/dbraw/zinc/88/40/28/630884028.db2.gz JXONRTFVGJURQF-SECBINFHSA-N 1 0 152.241 0.256 50 30 ACEARO C#CCN1CC[C@H]([NH+](C)C)C1 62967699 630885873 /nfs/dbraw/zinc/88/58/73/630885873.db2.gz JXONRTFVGJURQF-VIFPVBQESA-N 1 0 152.241 0.256 50 30 ACEARO N#Cc1cccc(N2CC[NH2+]CC2)n1 81594062 526715151 /nfs/dbraw/zinc/71/51/51/526715151.db2.gz JMWVNEGUTLXDMG-UHFFFAOYSA-N 1 0 188.234 0.363 50 30 in-vitro ACEARO N#Cc1ccncc1N1CC[NH2+]CC1 84451112 526764724 /nfs/dbraw/zinc/76/47/24/526764724.db2.gz ZXIHCOUUXOPZSO-UHFFFAOYSA-N 1 0 188.234 0.363 50 30 in-vitro ACEARO C#C[C@@H]1CC[C@@H]([NH3+])C1 306783156 527294834 /nfs/dbraw/zinc/29/48/34/527294834.db2.gz GDSBTKMJDHHSPF-RNFRBKRXSA-N 1 0 109.172 0.747 50 30 ACEARO