smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1cccc(C[N@H+](C)CC)c1O 692106821 757373729 /nfs/dbraw/zinc/37/37/29/757373729.db2.gz RTRDIAAGRAAZEB-UHFFFAOYSA-N 1 1 193.290 2.406 10 10 AECEMO C[NH2+][C@@H](C)c1c(C)ccc(F)c1O 238321128 573227900 /nfs/dbraw/zinc/22/79/00/573227900.db2.gz GCRHMDGAZFAOEA-ZETCQYMHSA-N 1 1 183.226 2.120 10 10 AECEMO C[NH2+][C@@H](C)c1ccc(Cl)cc1O 211763024 573452154 /nfs/dbraw/zinc/45/21/54/573452154.db2.gz KTDCPKFXZCAHHD-LURJTMIESA-N 1 1 185.654 2.326 10 10 AECEMO CC(C)[NH2+]Cc1ccc(F)cc1O 258242264 573236985 /nfs/dbraw/zinc/23/69/85/573236985.db2.gz ZYEFZTNSFJBMDI-UHFFFAOYSA-N 1 1 183.226 2.029 10 10 AECEMO N#CN[N+](=O)c1cccc(Cl)c1 105359370 573262599 /nfs/dbraw/zinc/26/25/99/573262599.db2.gz GUPPNKDSLOLXNK-ZHACJKMWSA-N 1 1 181.582 2.415 10 10 AECEMO C[N@H+]1C[C@@H](F)C[C@@H]1c1ccccc1O 107279457 573472729 /nfs/dbraw/zinc/47/27/29/573472729.db2.gz DHXGRVXSKZMDRN-WCBMZHEXSA-N 1 1 195.237 2.107 10 10 AECEMO Cc1ccc(F)c(O)c1C1([NH3+])CCC1 238490674 573710990 /nfs/dbraw/zinc/71/09/90/573710990.db2.gz VNMYHDOTNIGUHT-UHFFFAOYSA-N 1 1 195.237 2.178 10 10 AECEMO Cc1cc2cc(O)c(O)cc2c(C)[nH+]1 238508163 573764157 /nfs/dbraw/zinc/76/41/57/573764157.db2.gz JFKDPUBFYFUUJV-UHFFFAOYSA-N 1 1 189.214 2.263 10 10 AECEMO Cc1cc(Cl)c(O)c(C2([NH3+])CC2)c1 238530958 573851354 /nfs/dbraw/zinc/85/13/54/573851354.db2.gz QSRXTLRELBXIMT-UHFFFAOYSA-N 1 1 197.665 2.302 10 10 AECEMO COCCCC[NH2+]c1ccc(N)cc1 44656862 573920982 /nfs/dbraw/zinc/92/09/82/573920982.db2.gz FYMQCDGRSFOGOR-UHFFFAOYSA-N 1 1 194.278 2.107 10 10 AECEMO C[C@@H]([NH3+])c1cc(F)c(Cl)cc1O 104510024 574022662 /nfs/dbraw/zinc/02/26/62/574022662.db2.gz FQMCSJCQDXLYKM-SCSAIBSYSA-N 1 1 189.617 2.204 10 10 AECEMO CCCC[NH2+]Cc1cccc(F)c1O 83342753 673950636 /nfs/dbraw/zinc/95/06/36/673950636.db2.gz FISVOJIVSQVPDE-UHFFFAOYSA-N 1 1 197.253 2.421 10 10 AECEMO CC1(C)CC[N@H+]1Cc1ccccc1O 770511043 674008872 /nfs/dbraw/zinc/00/88/72/674008872.db2.gz XFMNJNDFMAHHMZ-UHFFFAOYSA-N 1 1 191.274 2.377 10 10 AECEMO C[N@@H+](CCCF)Cc1ccccc1O 716630368 674025615 /nfs/dbraw/zinc/02/56/15/674025615.db2.gz RUFQPXODJZXFJM-UHFFFAOYSA-N 1 1 197.253 2.184 10 10 AECEMO C[NH2+]Cc1c(C)cc(C)c(Cl)c1O 214202663 571733880 /nfs/dbraw/zinc/73/38/80/571733880.db2.gz GKZMNZRMHDCMFU-UHFFFAOYSA-N 1 1 199.681 2.382 10 10 AECEMO Cc1ccc(Cl)c(O)c1[C@H](C)[NH3+] 214433823 571754568 /nfs/dbraw/zinc/75/45/68/571754568.db2.gz OSEHKFQTBCPDSZ-LURJTMIESA-N 1 1 185.654 2.374 10 10 AECEMO Cc1ccc(Cl)c(O)c1[C@@H](C)[NH3+] 214433764 571755093 /nfs/dbraw/zinc/75/50/93/571755093.db2.gz OSEHKFQTBCPDSZ-ZCFIWIBFSA-N 1 1 185.654 2.374 10 10 AECEMO C[C@H]1Cc2cccc(O)c2[C@H](C)[N@H+]1C 1635204 571778525 /nfs/dbraw/zinc/77/85/25/571778525.db2.gz RYZBRYZTGMIVCE-IUCAKERBSA-N 1 1 191.274 2.330 10 10 AECEMO Cc1c(C)c(Cl)c(O)c(C[NH3+])c1C 29218162 571864452 /nfs/dbraw/zinc/86/44/52/571864452.db2.gz KEWDJHHPEFAOLV-UHFFFAOYSA-N 1 1 199.681 2.430 10 10 AECEMO Cc1cc(Cl)c(O)c(C[NH3+])c1C 29220878 571866111 /nfs/dbraw/zinc/86/61/11/571866111.db2.gz SVEODUGXTZPGHJ-UHFFFAOYSA-N 1 1 185.654 2.121 10 10 AECEMO CCc1cc(Cl)c(O)c(C[NH3+])c1 29218781 571866167 /nfs/dbraw/zinc/86/61/67/571866167.db2.gz LRFDBLOMRHJBHO-UHFFFAOYSA-N 1 1 185.654 2.067 10 10 AECEMO C[C@H]1c2c(O)cccc2C[C@@H](C)[N@@H+]1C 6441801 571869857 /nfs/dbraw/zinc/86/98/57/571869857.db2.gz RYZBRYZTGMIVCE-BDAKNGLRSA-N 1 1 191.274 2.330 10 10 AECEMO CC[C@H](C)[N@@H+](C)Cc1ccc(N)cc1 32008615 571896640 /nfs/dbraw/zinc/89/66/40/571896640.db2.gz HGEKENMFHZKIGS-JTQLQIEISA-N 1 1 192.306 2.499 10 10 AECEMO CC[C@@H](C)[N@@H+](C)Cc1ccc(N)cc1 32008613 571897961 /nfs/dbraw/zinc/89/79/61/571897961.db2.gz HGEKENMFHZKIGS-SNVBAGLBSA-N 1 1 192.306 2.499 10 10 AECEMO C[C@H]1Cc2cccc(O)c2[C@@H](C)[N@H+]1C 8298868 571899888 /nfs/dbraw/zinc/89/98/88/571899888.db2.gz RYZBRYZTGMIVCE-DTWKUNHWSA-N 1 1 191.274 2.330 10 10 AECEMO CC[N@@H+](C)[C@@H](C)c1c(O)cccc1O 233967320 571936431 /nfs/dbraw/zinc/93/64/31/571936431.db2.gz JYKQIBMYCSQSEQ-QMMMGPOBSA-N 1 1 195.262 2.111 10 10 AECEMO CC[N@@H+](C)[C@H](C)c1c(O)cccc1O 233971160 571941330 /nfs/dbraw/zinc/94/13/30/571941330.db2.gz JYKQIBMYCSQSEQ-MRVPVSSYSA-N 1 1 195.262 2.111 10 10 AECEMO CCC[N@@H+](C)CCc1ccc(N)cc1 37098564 572092061 /nfs/dbraw/zinc/09/20/61/572092061.db2.gz IZEWFBRQIQJARD-UHFFFAOYSA-N 1 1 192.306 2.153 10 10 AECEMO CSCCC[NH2+]c1ccc(N)cc1 69430493 572113450 /nfs/dbraw/zinc/11/34/50/572113450.db2.gz VILHWKHCTQAHJX-UHFFFAOYSA-N 1 1 196.319 2.434 10 10 AECEMO CC[C@@H](C)[NH2+]Cc1cccc(F)c1O 83342744 572204412 /nfs/dbraw/zinc/20/44/12/572204412.db2.gz OVRKPMRIPXZCHX-MRVPVSSYSA-N 1 1 197.253 2.419 10 10 AECEMO CC[C@H](C)[NH2+]Cc1cccc(F)c1O 83342745 572204727 /nfs/dbraw/zinc/20/47/27/572204727.db2.gz OVRKPMRIPXZCHX-QMMMGPOBSA-N 1 1 197.253 2.419 10 10 AECEMO CCC[NH2+]Cc1cccc(F)c1O 83340815 572205872 /nfs/dbraw/zinc/20/58/72/572205872.db2.gz DRMUYCNZPSJACB-UHFFFAOYSA-N 1 1 183.226 2.031 10 10 AECEMO CC(C)C[NH2+]Cc1cccc(F)c1O 83342749 572205941 /nfs/dbraw/zinc/20/59/41/572205941.db2.gz DXGNOIGFPIBADA-UHFFFAOYSA-N 1 1 197.253 2.277 10 10 AECEMO CCC[N@H+](C)c1ccc(N)cc1 20374471 572219981 /nfs/dbraw/zinc/21/99/81/572219981.db2.gz ACPHRXVPNJUGLE-UHFFFAOYSA-N 1 1 164.252 2.115 10 10 AECEMO CCC[N@@H+](C)c1ccc(N)cc1 20374471 572219984 /nfs/dbraw/zinc/21/99/84/572219984.db2.gz ACPHRXVPNJUGLE-UHFFFAOYSA-N 1 1 164.252 2.115 10 10 AECEMO Oc1cc(F)c(F)cc1[C@H]1CCC[NH2+]1 72201777 572651675 /nfs/dbraw/zinc/65/16/75/572651675.db2.gz BJJHQIXNUMEZOJ-SECBINFHSA-N 1 1 199.200 2.095 10 10 AECEMO Oc1cc(F)c(F)cc1[C@@H]1CCC[NH2+]1 72201776 572653229 /nfs/dbraw/zinc/65/32/29/572653229.db2.gz BJJHQIXNUMEZOJ-VIFPVBQESA-N 1 1 199.200 2.095 10 10 AECEMO CC[N@@H+](CCF)Cc1ccc(N)cc1 87775879 572711614 /nfs/dbraw/zinc/71/16/14/572711614.db2.gz DHTBLKHLNOIXEF-UHFFFAOYSA-N 1 1 196.269 2.060 10 10 AECEMO Nc1ccc([NH2+]CCCCF)cc1 308117910 572776400 /nfs/dbraw/zinc/77/64/00/572776400.db2.gz ANSJHXHVMDFYDO-UHFFFAOYSA-N 1 1 182.242 2.430 10 10 AECEMO Cc1ccc([C@H](C)[NH3+])c(O)c1Cl 75067887 572799374 /nfs/dbraw/zinc/79/93/74/572799374.db2.gz BEQJVLQXWJUXNM-LURJTMIESA-N 1 1 185.654 2.374 10 10 AECEMO Cc1ccc([C@@H](C)[NH3+])c(O)c1Cl 75067886 572799988 /nfs/dbraw/zinc/79/99/88/572799988.db2.gz BEQJVLQXWJUXNM-ZCFIWIBFSA-N 1 1 185.654 2.374 10 10 AECEMO Cc1ccc(C2([NH3+])CC2)c(O)c1Cl 75087477 572813390 /nfs/dbraw/zinc/81/33/90/572813390.db2.gz SBCXRJIHVVDXMH-UHFFFAOYSA-N 1 1 197.665 2.302 10 10 AECEMO CC[N@H+](CCCF)c1ccc(N)cc1 88025708 572932118 /nfs/dbraw/zinc/93/21/18/572932118.db2.gz LRRUSEMEGRSZIO-UHFFFAOYSA-N 1 1 196.269 2.455 10 10 AECEMO CC[N@@H+](CCCF)c1ccc(N)cc1 88025708 572932121 /nfs/dbraw/zinc/93/21/21/572932121.db2.gz LRRUSEMEGRSZIO-UHFFFAOYSA-N 1 1 196.269 2.455 10 10 AECEMO Oc1cc(F)ccc1C[NH2+]C1CCC1 258229168 573022700 /nfs/dbraw/zinc/02/27/00/573022700.db2.gz YGQHRTJLIWDSRM-UHFFFAOYSA-N 1 1 195.237 2.173 10 10 AECEMO CCC[C@H]([NH3+])c1ccc(F)cc1O 104573133 573026569 /nfs/dbraw/zinc/02/65/69/573026569.db2.gz QZRIZDXSVUYCHY-VIFPVBQESA-N 1 1 183.226 2.331 10 10 AECEMO C[C@@H]1C[C@H]1C[N@H+](C)c1ccc(N)cc1 82648071 573144931 /nfs/dbraw/zinc/14/49/31/573144931.db2.gz KONVVPWNPZRSPE-ZJUUUORDSA-N 1 1 190.290 2.361 10 10 AECEMO C[C@@H]1C[C@H]1C[N@@H+](C)c1ccc(N)cc1 82648071 573144936 /nfs/dbraw/zinc/14/49/36/573144936.db2.gz KONVVPWNPZRSPE-ZJUUUORDSA-N 1 1 190.290 2.361 10 10 AECEMO C[C@H]1C[C@@H]1C[N@H+](C)c1ccc(N)cc1 82648070 573145721 /nfs/dbraw/zinc/14/57/21/573145721.db2.gz KONVVPWNPZRSPE-VHSXEESVSA-N 1 1 190.290 2.361 10 10 AECEMO C[C@H]1C[C@@H]1C[N@@H+](C)c1ccc(N)cc1 82648070 573145726 /nfs/dbraw/zinc/14/57/26/573145726.db2.gz KONVVPWNPZRSPE-VHSXEESVSA-N 1 1 190.290 2.361 10 10 AECEMO C[C@H]1C[C@H]1C[N@H+](C)c1ccc(N)cc1 82648072 573147268 /nfs/dbraw/zinc/14/72/68/573147268.db2.gz KONVVPWNPZRSPE-UWVGGRQHSA-N 1 1 190.290 2.361 10 10 AECEMO C[C@H]1C[C@H]1C[N@@H+](C)c1ccc(N)cc1 82648072 573147271 /nfs/dbraw/zinc/14/72/71/573147271.db2.gz KONVVPWNPZRSPE-UWVGGRQHSA-N 1 1 190.290 2.361 10 10 AECEMO C[C@@H]1C[C@@H]1C[N@H+](C)c1ccc(N)cc1 82648069 573147850 /nfs/dbraw/zinc/14/78/50/573147850.db2.gz KONVVPWNPZRSPE-NXEZZACHSA-N 1 1 190.290 2.361 10 10 AECEMO C[C@@H]1C[C@@H]1C[N@@H+](C)c1ccc(N)cc1 82648069 573147860 /nfs/dbraw/zinc/14/78/60/573147860.db2.gz KONVVPWNPZRSPE-NXEZZACHSA-N 1 1 190.290 2.361 10 10 AECEMO CC[NH2+]Cc1ccc(Cl)cc1O 258242533 573233952 /nfs/dbraw/zinc/23/39/52/573233952.db2.gz ZZRXQUXYOCRXML-UHFFFAOYSA-N 1 1 185.654 2.155 10 10 AECEMO CO[C@H](C)CC[NH2+]c1ccc(N)cc1 308524334 573234062 /nfs/dbraw/zinc/23/40/62/573234062.db2.gz WNQRYMQJTAFRGN-SECBINFHSA-N 1 1 194.278 2.106 10 10 AECEMO N#CN[N+](=O)c1ccccc1Cl 105359359 573264085 /nfs/dbraw/zinc/26/40/85/573264085.db2.gz YGQSPDSMOUXGIK-ZHACJKMWSA-N 1 1 181.582 2.415 10 10 AECEMO C[NH+](C)c1ccc(N)c2c1CCCC2 238327123 573265232 /nfs/dbraw/zinc/26/52/32/573265232.db2.gz OARLNCPGZLYGDD-UHFFFAOYSA-N 1 1 190.290 2.214 10 10 AECEMO C[NH2+][C@H](C)c1c(C)ccc(F)c1O 238327731 573266189 /nfs/dbraw/zinc/26/61/89/573266189.db2.gz GCRHMDGAZFAOEA-SSDOTTSWSA-N 1 1 183.226 2.120 10 10 AECEMO CC(C)[NH2+]Cc1c(O)cccc1F 215171835 573362832 /nfs/dbraw/zinc/36/28/32/573362832.db2.gz UQBOKKFPFDMNOR-UHFFFAOYSA-N 1 1 183.226 2.029 10 10 AECEMO C[N@H+]1C[C@H](F)C[C@@H]1c1ccccc1O 107279454 573471499 /nfs/dbraw/zinc/47/14/99/573471499.db2.gz DHXGRVXSKZMDRN-PSASIEDQSA-N 1 1 195.237 2.107 10 10 AECEMO C[N@H+]1CC[C@H](F)[C@@H]1c1ccccc1O 107279482 573471696 /nfs/dbraw/zinc/47/16/96/573471696.db2.gz NYWFSWMGOMYVLJ-ONGXEEELSA-N 1 1 195.237 2.107 10 10 AECEMO Cc1ccc(Cl)c(O)c1C1([NH3+])CC1 214919299 573579312 /nfs/dbraw/zinc/57/93/12/573579312.db2.gz LRJGGVNZCPYFCQ-UHFFFAOYSA-N 1 1 197.665 2.302 10 10 AECEMO Nc1ccc([NH2+]CCC2CC2)cc1 83893500 573695612 /nfs/dbraw/zinc/69/56/12/573695612.db2.gz XXZMKABDYNSQPX-UHFFFAOYSA-N 1 1 176.263 2.481 10 10 AECEMO Cc1ccc(F)c(O)c1C(C)(C)[NH3+] 238490565 573709375 /nfs/dbraw/zinc/70/93/75/573709375.db2.gz JNOVDOGULORUAZ-UHFFFAOYSA-N 1 1 183.226 2.034 10 10 AECEMO [NH3+]C1(c2cc(F)cc(F)c2O)CCC1 238561991 573888819 /nfs/dbraw/zinc/88/88/19/573888819.db2.gz IJBJVYSNKKBKIB-UHFFFAOYSA-N 1 1 199.200 2.008 10 10 AECEMO Oc1cc(F)ccc1C[NH+]1CCCC1 258186251 573943955 /nfs/dbraw/zinc/94/39/55/573943955.db2.gz TUJCKZBYNHOLBH-UHFFFAOYSA-N 1 1 195.237 2.127 10 10 AECEMO CCC[C@H]([NH3+])c1c(O)cccc1F 104400578 573979233 /nfs/dbraw/zinc/97/92/33/573979233.db2.gz WSRNNULBNXNLHJ-QMMMGPOBSA-N 1 1 183.226 2.331 10 10 AECEMO CCC[C@@H]([NH3+])c1ccc(F)cc1O 104509293 574019250 /nfs/dbraw/zinc/01/92/50/574019250.db2.gz QZRIZDXSVUYCHY-SECBINFHSA-N 1 1 183.226 2.331 10 10 AECEMO C[NH2+][C@H](C)c1ccc(Cl)cc1O 104519266 574024591 /nfs/dbraw/zinc/02/45/91/574024591.db2.gz KTDCPKFXZCAHHD-ZCFIWIBFSA-N 1 1 185.654 2.326 10 10 AECEMO CC[N@@H+](C)Cc1ccc(N(C)C)cc1 726984660 582522949 /nfs/dbraw/zinc/52/29/49/582522949.db2.gz UREWDHAJKHVVPF-UHFFFAOYSA-N 1 1 192.306 2.204 10 10 AECEMO C[N@H+](Cc1ccccc1O)CC1CC1 763542209 582819533 /nfs/dbraw/zinc/81/95/33/582819533.db2.gz AFJWQWDZIZADHV-UHFFFAOYSA-N 1 1 191.274 2.234 10 10 AECEMO Cc1ccc(O)c(C[N@H+](C)C2CC2)c1 768334185 582834909 /nfs/dbraw/zinc/83/49/09/582834909.db2.gz AYFVYZALNCBLAI-UHFFFAOYSA-N 1 1 191.274 2.295 10 10 AECEMO CC[C@H]1CC[N@H+]1Cc1ccccc1O 814178895 582976104 /nfs/dbraw/zinc/97/61/04/582976104.db2.gz IASXQGXPEPWZIZ-NSHDSACASA-N 1 1 191.274 2.377 10 10 AECEMO CC[C@@H]1CC[N@H+]1Cc1ccccc1O 814178894 582976128 /nfs/dbraw/zinc/97/61/28/582976128.db2.gz IASXQGXPEPWZIZ-LLVKDONJSA-N 1 1 191.274 2.377 10 10 AECEMO C[C@H]1C[N@@H+](Cc2ccccc2O)[C@@H]1C 816647521 582987043 /nfs/dbraw/zinc/98/70/43/582987043.db2.gz UCUUAZHEPOWBPR-VHSXEESVSA-N 1 1 191.274 2.232 10 10 AECEMO C[C@H]1C[N@@H+](Cc2ccccc2O)[C@H]1C 816647520 582987503 /nfs/dbraw/zinc/98/75/03/582987503.db2.gz UCUUAZHEPOWBPR-UWVGGRQHSA-N 1 1 191.274 2.232 10 10 AECEMO C[C@H]1[C@H](C)C[N@H+]1Cc1ccccc1O 816647522 582987578 /nfs/dbraw/zinc/98/75/78/582987578.db2.gz UCUUAZHEPOWBPR-ZJUUUORDSA-N 1 1 191.274 2.232 10 10 AECEMO C[C@@H]1C[N@@H+](Cc2ccccc2O)[C@@H]1C 816647519 582988406 /nfs/dbraw/zinc/98/84/06/582988406.db2.gz UCUUAZHEPOWBPR-NXEZZACHSA-N 1 1 191.274 2.232 10 10 AECEMO CC[N@@H+](C)Cc1ccc(C)cc1O 876559749 583387411 /nfs/dbraw/zinc/38/74/11/583387411.db2.gz BAKBVWIRZMGCTC-UHFFFAOYSA-N 1 1 179.263 2.152 10 10 AECEMO CC[N@@H+](C)Cc1c(O)cccc1Cl 132544899 583468015 /nfs/dbraw/zinc/46/80/15/583468015.db2.gz NOSIDQLAOOQVGB-UHFFFAOYSA-N 1 1 199.681 2.497 10 10 AECEMO CC[N@@H+](C)Cc1cc(Cl)ccc1O 132540260 583468336 /nfs/dbraw/zinc/46/83/36/583468336.db2.gz UVGAGBDZTIBRIL-UHFFFAOYSA-N 1 1 199.681 2.497 10 10 AECEMO CCC[N@@H+](C)Cc1ccccc1O 112466220 697636209 /nfs/dbraw/zinc/63/62/09/697636209.db2.gz HBOVKCDRXACJQM-UHFFFAOYSA-N 1 1 179.263 2.234 10 10 AECEMO CC[N@@H+](C)Cc1cccc(C)c1O 157753469 697658417 /nfs/dbraw/zinc/65/84/17/697658417.db2.gz DOXPJIWVUWUAGY-UHFFFAOYSA-N 1 1 179.263 2.152 10 10 AECEMO CC(C)C[NH2+]Cc1c(O)cccc1F 723032543 698072213 /nfs/dbraw/zinc/07/22/13/698072213.db2.gz LDMMEFQOUZQELY-UHFFFAOYSA-N 1 1 197.253 2.277 10 10 AECEMO CC[C@H](C)[NH2+]c1ccc(N)cc1 5502299 343003871 /nfs/dbraw/zinc/00/38/71/343003871.db2.gz CMBRHCVQODXRRS-QMMMGPOBSA-N 1 1 164.252 2.479 10 10 AECEMO CC(C)(C)[NH2+]Cc1cccc(F)c1O 83342758 166366542 /nfs/dbraw/zinc/36/65/42/166366542.db2.gz MCZQJBPPGMVYSS-UHFFFAOYSA-N 1 1 197.253 2.419 10 10 AECEMO CCCc1cc(Cl)c(O)c(C[NH3+])c1 29218727 167098502 /nfs/dbraw/zinc/09/85/02/167098502.db2.gz MINRYBAWIRPZDH-UHFFFAOYSA-N 1 1 199.681 2.457 10 10 AECEMO CC[N@@H+](c1ccc(N)cc1)C1CC1 57418450 167196444 /nfs/dbraw/zinc/19/64/44/167196444.db2.gz LQIFWOKPODGUFN-UHFFFAOYSA-N 1 1 176.263 2.258 10 10 AECEMO CC[N@H+](c1ccc(N)cc1)C1CC1 57418450 167196446 /nfs/dbraw/zinc/19/64/46/167196446.db2.gz LQIFWOKPODGUFN-UHFFFAOYSA-N 1 1 176.263 2.258 10 10 AECEMO CC[NH2+][C@@H](C)c1c(O)cccc1F 34666355 167284956 /nfs/dbraw/zinc/28/49/56/167284956.db2.gz DOPLMTQAUQPDGM-ZETCQYMHSA-N 1 1 183.226 2.202 10 10 AECEMO CC[NH2+][C@H](C)c1c(O)cccc1F 34666356 167296859 /nfs/dbraw/zinc/29/68/59/167296859.db2.gz DOPLMTQAUQPDGM-SSDOTTSWSA-N 1 1 183.226 2.202 10 10 AECEMO C[NH2+]Cc1ccc2sccc2c1O 82893079 168018452 /nfs/dbraw/zinc/01/84/52/168018452.db2.gz HYLNVDUPSJEPLQ-UHFFFAOYSA-N 1 1 193.271 2.326 10 10 AECEMO C[C@@H]([NH2+]c1ccc(N)cc1)C1CC1 57530616 168385650 /nfs/dbraw/zinc/38/56/50/168385650.db2.gz MVIFWGZBTGGWHP-MRVPVSSYSA-N 1 1 176.263 2.479 10 10 AECEMO Cc1ccc(F)c(O)c1[C@@H]1CCC[NH2+]1 72201687 168818753 /nfs/dbraw/zinc/81/87/53/168818753.db2.gz CIGJSVJAOBDWJB-VIFPVBQESA-N 1 1 195.237 2.264 10 10 AECEMO [NH3+]Cc1c(O)ccc(Cl)c1Cl 29220579 169218769 /nfs/dbraw/zinc/21/87/69/169218769.db2.gz MHOSSXYYIIQWAC-UHFFFAOYSA-N 1 1 192.045 2.158 10 10 AECEMO [NH3+]Cc1c(O)cc(Cl)cc1Cl 82636704 169219608 /nfs/dbraw/zinc/21/96/08/169219608.db2.gz ODAUYIDXRJIAMU-UHFFFAOYSA-N 1 1 192.045 2.158 10 10 AECEMO Nc1ccc(C[N@@H+]2CC=CCC2)cc1 59406314 169291439 /nfs/dbraw/zinc/29/14/39/169291439.db2.gz KGRZGDKYRAXZQT-UHFFFAOYSA-N 1 1 188.274 2.031 10 10 AECEMO Nc1ccc([NH2+]CC2CCC2)cc1 37180422 169293274 /nfs/dbraw/zinc/29/32/74/169293274.db2.gz QJEQRFHWENEIFG-UHFFFAOYSA-N 1 1 176.263 2.481 10 10 AECEMO Oc1cccc(F)c1[C@H]1CCCC[NH2+]1 75905855 171115560 /nfs/dbraw/zinc/11/55/60/171115560.db2.gz PLTXXPXYRAYUAC-SECBINFHSA-N 1 1 195.237 2.346 10 10 AECEMO Oc1cccc(F)c1[C@@H]1CCCC[NH2+]1 75905854 171115868 /nfs/dbraw/zinc/11/58/68/171115868.db2.gz PLTXXPXYRAYUAC-VIFPVBQESA-N 1 1 195.237 2.346 10 10 AECEMO [NH3+]Cc1ccc2ccsc2c1O 82871544 171176235 /nfs/dbraw/zinc/17/62/35/171176235.db2.gz DBEDACBDHAOKLU-UHFFFAOYSA-N 1 1 179.244 2.066 10 10 AECEMO Oc1c(F)cccc1[C@@H]1CCCC[NH2+]1 82896065 171176950 /nfs/dbraw/zinc/17/69/50/171176950.db2.gz VEBXNNUDVRTKMC-JTQLQIEISA-N 1 1 195.237 2.346 10 10 AECEMO Oc1c(F)cccc1[C@H]1CCCC[NH2+]1 82896066 171177032 /nfs/dbraw/zinc/17/70/32/171177032.db2.gz VEBXNNUDVRTKMC-SNVBAGLBSA-N 1 1 195.237 2.346 10 10 AECEMO CC(C)[NH2+]c1ccc(N)cc1 5424093 343002595 /nfs/dbraw/zinc/00/25/95/343002595.db2.gz YFZNTUOMAQXCQZ-UHFFFAOYSA-N 1 1 150.225 2.089 10 10 AECEMO CCCC[NH2+]c1ccc(N)cc1 20382646 343072380 /nfs/dbraw/zinc/07/23/80/343072380.db2.gz PPPNUSFRWJVHQB-UHFFFAOYSA-N 1 1 164.252 2.481 10 10 AECEMO CC(C)[N@H+](C)c1ccc(N)cc1 22217306 343081488 /nfs/dbraw/zinc/08/14/88/343081488.db2.gz SXNODIHYZKKFGW-UHFFFAOYSA-N 1 1 164.252 2.113 10 10 AECEMO CC(C)[N@@H+](C)c1ccc(N)cc1 22217306 343081489 /nfs/dbraw/zinc/08/14/89/343081489.db2.gz SXNODIHYZKKFGW-UHFFFAOYSA-N 1 1 164.252 2.113 10 10 AECEMO C[C@H]1CCC[N@@H+]1c1ccc(N)cc1 37910008 343180596 /nfs/dbraw/zinc/18/05/96/343180596.db2.gz NKJXPWBGRVDVRC-VIFPVBQESA-N 1 1 176.263 2.258 10 10 AECEMO C[C@H]1CCC[N@H+]1c1ccc(N)cc1 37910008 343180598 /nfs/dbraw/zinc/18/05/98/343180598.db2.gz NKJXPWBGRVDVRC-VIFPVBQESA-N 1 1 176.263 2.258 10 10 AECEMO C[C@H]([NH2+]c1ccc(N)cc1)C1CC1 57530615 343337869 /nfs/dbraw/zinc/33/78/69/343337869.db2.gz MVIFWGZBTGGWHP-QMMMGPOBSA-N 1 1 176.263 2.479 10 10 AECEMO Cc1ccc(F)c(O)c1[C@H]1CCC[NH2+]1 72201688 343561464 /nfs/dbraw/zinc/56/14/64/343561464.db2.gz CIGJSVJAOBDWJB-SECBINFHSA-N 1 1 195.237 2.264 10 10 AECEMO Cc1ccc([C@H]2CCC[NH2+]2)c(O)c1F 72201694 343561499 /nfs/dbraw/zinc/56/14/99/343561499.db2.gz JYANLJUGNIVGBG-SECBINFHSA-N 1 1 195.237 2.264 10 10 AECEMO Cc1ccc([C@@H]2CCC[NH2+]2)c(O)c1F 72201693 343561518 /nfs/dbraw/zinc/56/15/18/343561518.db2.gz JYANLJUGNIVGBG-VIFPVBQESA-N 1 1 195.237 2.264 10 10 AECEMO C[N@@H+](c1ccc(N)cc1)C1CCC1 107165260 343745874 /nfs/dbraw/zinc/74/58/74/343745874.db2.gz ZRIISRQJYUVFDI-UHFFFAOYSA-N 1 1 176.263 2.258 10 10 AECEMO C[N@H+](c1ccc(N)cc1)C1CCC1 107165260 343745876 /nfs/dbraw/zinc/74/58/76/343745876.db2.gz ZRIISRQJYUVFDI-UHFFFAOYSA-N 1 1 176.263 2.258 10 10 AECEMO C[C@H](c1ccc(F)cc1O)[NH+](C)C 132502333 343899518 /nfs/dbraw/zinc/89/95/18/343899518.db2.gz IMCSLPFERJWQBQ-SSDOTTSWSA-N 1 1 183.226 2.154 10 10 AECEMO C[C@@H](c1ccc(F)cc1O)[NH+](C)C 132502135 343899570 /nfs/dbraw/zinc/89/95/70/343899570.db2.gz IMCSLPFERJWQBQ-ZETCQYMHSA-N 1 1 183.226 2.154 10 10 AECEMO C[C@@H]1C[C@H]1[NH2+]Cc1cccc(F)c1O 159152404 344139331 /nfs/dbraw/zinc/13/93/31/344139331.db2.gz QUVHTFOXXBRKPX-GMSGAONNSA-N 1 1 195.237 2.029 10 10 AECEMO C[C@H]1C[C@H]1[NH2+]Cc1cccc(F)c1O 159152519 344139363 /nfs/dbraw/zinc/13/93/63/344139363.db2.gz QUVHTFOXXBRKPX-OIBJUYFYSA-N 1 1 195.237 2.029 10 10 AECEMO C[C@H]1C[C@@H]1[NH2+]Cc1cccc(F)c1O 159152284 344139526 /nfs/dbraw/zinc/13/95/26/344139526.db2.gz QUVHTFOXXBRKPX-XVKPBYJWSA-N 1 1 195.237 2.029 10 10 AECEMO C[C@@H]1C[C@@H]1[NH2+]Cc1cccc(F)c1O 159152189 344139720 /nfs/dbraw/zinc/13/97/20/344139720.db2.gz QUVHTFOXXBRKPX-XCBNKYQSSA-N 1 1 195.237 2.029 10 10 AECEMO Oc1c(F)cccc1C[NH+]1CCCC1 159212713 344140135 /nfs/dbraw/zinc/14/01/35/344140135.db2.gz TWMJAGMWDZYQGQ-UHFFFAOYSA-N 1 1 195.237 2.127 10 10 AECEMO CC[N@@H+](C)[C@H]1CCc2cccc(O)c21 306636899 345504957 /nfs/dbraw/zinc/50/49/57/345504957.db2.gz BFFLSWJSPIWNPF-JTQLQIEISA-N 1 1 191.274 2.331 10 10 AECEMO CC[N@@H+](C)[C@@H]1CCc2cccc(O)c21 306636903 345505069 /nfs/dbraw/zinc/50/50/69/345505069.db2.gz BFFLSWJSPIWNPF-SNVBAGLBSA-N 1 1 191.274 2.331 10 10 AECEMO CC(C)(C)[C@@H]1CCC(=O)C([N+]#N)C1 306692181 345550067 /nfs/dbraw/zinc/55/00/67/345550067.db2.gz REUVIOXFQWVYAP-SSDOTTSWSA-N 1 1 180.251 2.073 10 10 AECEMO CC(C)(C)[C@H]1CCC(=O)C([N+]#N)C1 306692182 345550152 /nfs/dbraw/zinc/55/01/52/345550152.db2.gz REUVIOXFQWVYAP-ZETCQYMHSA-N 1 1 180.251 2.073 10 10 AECEMO CC[C@@H](C)[NH2+]c1ccc(N)cc1 5012996 351336821 /nfs/dbraw/zinc/33/68/21/351336821.db2.gz CMBRHCVQODXRRS-MRVPVSSYSA-N 1 1 164.252 2.479 10 10 AECEMO C[C@@H]1CCC[N@@H+]1c1ccc(N)cc1 37910007 351476028 /nfs/dbraw/zinc/47/60/28/351476028.db2.gz NKJXPWBGRVDVRC-SECBINFHSA-N 1 1 176.263 2.258 10 10 AECEMO C[C@@H]1CCC[N@H+]1c1ccc(N)cc1 37910007 351476030 /nfs/dbraw/zinc/47/60/30/351476030.db2.gz NKJXPWBGRVDVRC-SECBINFHSA-N 1 1 176.263 2.258 10 10 AECEMO C[C@@H]1C[N@H+](c2ccc(N)cc2)C[C@@H]1C 86009484 573224936 /nfs/dbraw/zinc/22/49/36/573224936.db2.gz NUFTTYDBACCPSS-AOOOYVTPSA-N 1 1 190.290 2.361 10 10 AECEMO C[C@@H]1C[N@@H+](c2ccc(N)cc2)C[C@@H]1C 86009484 573224940 /nfs/dbraw/zinc/22/49/40/573224940.db2.gz NUFTTYDBACCPSS-AOOOYVTPSA-N 1 1 190.290 2.361 10 10 AECEMO C[C@H]1C[NH+](c2ccc(N)cc2)C[C@@H]1C 86009486 573225235 /nfs/dbraw/zinc/22/52/35/573225235.db2.gz NUFTTYDBACCPSS-UWVGGRQHSA-N 1 1 190.290 2.361 10 10 AECEMO C[C@@H]1C[NH+](c2ccc(N)cc2)C[C@H]1C 86009488 573225561 /nfs/dbraw/zinc/22/55/61/573225561.db2.gz NUFTTYDBACCPSS-NXEZZACHSA-N 1 1 190.290 2.361 10 10 AECEMO CO[C@@H](C)CC[NH2+]c1ccc(N)cc1 308524335 573230508 /nfs/dbraw/zinc/23/05/08/573230508.db2.gz WNQRYMQJTAFRGN-VIFPVBQESA-N 1 1 194.278 2.106 10 10 AECEMO CC(C)[NH2+]Cc1cccc(F)c1O 83340819 573473406 /nfs/dbraw/zinc/47/34/06/573473406.db2.gz VNEYIWNAHBJGON-UHFFFAOYSA-N 1 1 183.226 2.029 10 10 AECEMO C[N@H+]1CC[C@@H](F)[C@@H]1c1ccccc1O 107279485 573475794 /nfs/dbraw/zinc/47/57/94/573475794.db2.gz NYWFSWMGOMYVLJ-KOLCDFICSA-N 1 1 195.237 2.107 10 10 AECEMO [NH3+]C1(c2c(O)ccc(F)c2F)CCC1 258087004 573697176 /nfs/dbraw/zinc/69/71/76/573697176.db2.gz JHHPTRGOARCZSB-UHFFFAOYSA-N 1 1 199.200 2.008 10 10 AECEMO [NH3+]C1(c2cc(F)c(F)cc2O)CCC1 238561404 573890573 /nfs/dbraw/zinc/89/05/73/573890573.db2.gz AAIFLMULVVEFOK-UHFFFAOYSA-N 1 1 199.200 2.008 10 10 AECEMO C[N@H+](CCCCF)c1ccc(N)cc1 308468427 573941100 /nfs/dbraw/zinc/94/11/00/573941100.db2.gz ARBLXLNNSKVBFO-UHFFFAOYSA-N 1 1 196.269 2.455 10 10 AECEMO C[N@@H+](CCCCF)c1ccc(N)cc1 308468427 573941108 /nfs/dbraw/zinc/94/11/08/573941108.db2.gz ARBLXLNNSKVBFO-UHFFFAOYSA-N 1 1 196.269 2.455 10 10 AECEMO C[C@H]1C[C@@H](C)[N@H+]1Cc1ccccc1O 793221576 630926271 /nfs/dbraw/zinc/92/62/71/630926271.db2.gz XKFYTIWQTGQHFJ-AOOOYVTPSA-N 1 1 191.274 2.375 10 10 AECEMO Oc1cccc2c1C[N@@H+](CC1CC1)C2 221377954 631020266 /nfs/dbraw/zinc/02/02/66/631020266.db2.gz OWYTTYQSUNTGLS-UHFFFAOYSA-N 1 1 189.258 2.118 10 10 AECEMO CCC[N@@H+](C)Cc1cccc(F)c1[O-] 159213171 631154675 /nfs/dbraw/zinc/15/46/75/631154675.db2.gz SKTNFVICKTZIKA-UHFFFAOYSA-N 1 1 197.253 2.373 10 10 AECEMO