smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+]1CCN(C2=NC(=O)/C(=C/c3ccc(O)c(OC)c3)S2)CC1 ZINC000019720177 202017025 /nfs/dbraw/zinc/01/70/25/202017025.db2.gz PVLSWAPMYYWMEV-PTNGSMBKSA-N 1 2 347.440 2.009 50 10 EECALO COC(=O)C=C1[NH2+]N(c2ccc(F)cc2)C([O-])=C1C(C)=[NH+]C1CC1 ZINC000004999635 462643214 /nfs/dbraw/zinc/64/32/14/462643214.db2.gz XOTUQZFSUMJZQT-YBEGLDIGSA-N 1 2 331.347 2.117 50 10 EECALO CCOc1ccc(/C=C2\SC(N3CC[NH+](C)CC3)=NC2=O)cc1 ZINC000013714371 462901450 /nfs/dbraw/zinc/90/14/50/462901450.db2.gz VDPNDGMZLJPSTP-QINSGFPZSA-N 1 2 331.441 2.303 50 10 EECALO O=c1cc(CO)oc([C@@H](Nc2cccc[nH+]2)c2ccccc2O)c1O ZINC000019867590 202023306 /nfs/dbraw/zinc/02/33/06/202023306.db2.gz VRSOJGCGXSWZNM-INIZCTEOSA-N 1 2 340.335 2.140 50 10 EECALO CCC12CN3CC(CC)(C[NH+](C1)C3c1cccc(OC)c1O)C2O ZINC000019320195 463015525 /nfs/dbraw/zinc/01/55/25/463015525.db2.gz IVSNBUZPJWVRIY-UHFFFAOYSA-N 1 2 332.444 2.198 50 10 biogenic EECALO O=C1/C(=C/c2ccccc2)SC(=S)N1CC[NH+]1CCOCC1 ZINC000014187510 280247036 /nfs/dbraw/zinc/24/70/36/280247036.db2.gz YAVCUDSVKODAAT-OWBHPGMISA-N 1 2 334.466 2.220 50 10 EECALO O=c1cc(CO)oc([C@H](Nc2cccc[nH+]2)c2ccccc2O)c1O ZINC000019867595 212077664 /nfs/dbraw/zinc/07/76/64/212077664.db2.gz VRSOJGCGXSWZNM-MRXNPFEDSA-N 1 2 340.335 2.140 50 10 EECALO CC12CN3CC(c4ccccc4)(C[N@H+](C1)C3c1ccccc1O)[C@@H]2O ZINC000032124137 463366240 /nfs/dbraw/zinc/36/62/40/463366240.db2.gz TVCINLRBECBVSU-BJODSLRWSA-N 1 2 336.435 2.341 50 10 biogenic EECALO CC12CN3CC(c4ccccc4)(C[N@@H+](C1)C3c1ccccc1O)[C@@H]2O ZINC000032124137 463366245 /nfs/dbraw/zinc/36/62/45/463366245.db2.gz TVCINLRBECBVSU-BJODSLRWSA-N 1 2 336.435 2.341 50 10 biogenic EECALO O=C1/C(=C\c2ccccn2)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000012953494 462878368 /nfs/dbraw/zinc/87/83/68/462878368.db2.gz MVDWQAGHCYLWKU-WYMLVPIESA-N 1 2 349.481 2.005 50 10 EECALO CCOc1ccccc1/C=C1\SC(N2CC[NH+](C)CC2)=NC1=O ZINC000013749119 462903371 /nfs/dbraw/zinc/90/33/71/462903371.db2.gz AJNVFFKLBBCHQA-QINSGFPZSA-N 1 2 331.441 2.303 50 10 EECALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=S)N(C)C2=O)cc1 ZINC000103089868 1358324002 /nfs/dbraw/zinc/32/40/02/1358324002.db2.gz RQZNHCVBMFZFFX-RAXLEYEMSA-N 1 2 332.429 2.113 50 10 EECALO O=C(Cn1cc[nH+]c1)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000010809353 211190329 /nfs/dbraw/zinc/19/03/29/211190329.db2.gz LUXQSRBGCLRJTE-UHFFFAOYSA-N 1 2 331.331 2.297 50 10 EECALO CC[NH+]1CCN(C2=NC(=O)/C(=C/c3ccc(N(C)C)cc3)S2)CC1 ZINC000019842477 212075154 /nfs/dbraw/zinc/07/51/54/212075154.db2.gz QAIICACNSABDIS-SSZFMOIBSA-N 1 2 344.484 2.360 50 10 EECALO COc1ccc(N2CC[NH+]([C@H](CNC(C)=O)c3ccco3)CC2)cc1 ZINC000056946223 132198092 /nfs/dbraw/zinc/19/80/92/132198092.db2.gz OSUSEXWFBINCJP-GOSISDBHSA-N 1 2 343.427 2.288 50 10 EECALO CC[NH+]1CCN(Cc2c(O)ccc3c4c(c(=O)oc32)CCC4)CC1 ZINC000019790370 279363649 /nfs/dbraw/zinc/36/36/49/279363649.db2.gz IPZDOOSRBDMKAI-UHFFFAOYSA-N 1 2 328.412 2.125 50 10 EECALO CCN1CC[NH+](Cc2c(O)ccc3c4c(c(=O)oc32)CCC4)CC1 ZINC000019790370 279363652 /nfs/dbraw/zinc/36/36/52/279363652.db2.gz IPZDOOSRBDMKAI-UHFFFAOYSA-N 1 2 328.412 2.125 50 10 EECALO CCc1noc([C@H](C)[NH2+]Cc2ccc(OC)c(Cn3cncn3)c2)n1 ZINC000952871796 796054992 /nfs/dbraw/zinc/05/49/92/796054992.db2.gz BQOVWZBXBHBOOP-LBPRGKRZSA-N 1 2 342.403 2.131 50 10 EECALO Cc1[nH+]c[nH]c1CSCCNC(=O)c1cc(-c2cccn2C)n[nH]1 ZINC000091636736 462896002 /nfs/dbraw/zinc/89/60/02/462896002.db2.gz RFDJICNXZTZKRD-UHFFFAOYSA-N 1 2 344.444 2.110 50 10 EECALO CN(C)c1ccc(C[N@H+](C)CN2C(=O)NC3(CCCCC3)C2=O)cc1 ZINC000012533034 462853945 /nfs/dbraw/zinc/85/39/45/462853945.db2.gz XUQZHLFGNVDIAJ-UHFFFAOYSA-N 1 2 344.459 2.397 50 10 EECALO CN(C)c1ccc(C[N@@H+](C)CN2C(=O)NC3(CCCCC3)C2=O)cc1 ZINC000012533034 462853952 /nfs/dbraw/zinc/85/39/52/462853952.db2.gz XUQZHLFGNVDIAJ-UHFFFAOYSA-N 1 2 344.459 2.397 50 10 EECALO CN(C)c1ccc([C@H](CNC(=O)C2CCCC2)[NH+]2CCOCC2)cc1 ZINC000022664774 212315726 /nfs/dbraw/zinc/31/57/26/212315726.db2.gz MPAYHDOFUAMUQJ-IBGZPJMESA-N 1 2 345.487 2.432 50 10 EECALO COc1ccc(N2CC[NH+](CC(=O)NC3CCCCC3)CC2)cc1 ZINC000055069598 536695324 /nfs/dbraw/zinc/69/53/24/536695324.db2.gz AZEJLSAUCRYAHK-UHFFFAOYSA-N 1 2 331.460 2.266 50 10 EECALO COCC[NH+](CCOC)Cc1c(O)ccc2c3c(c(=O)oc21)CCC3 ZINC000001780055 462586347 /nfs/dbraw/zinc/58/63/47/462586347.db2.gz JAODAQKLZHIQTL-UHFFFAOYSA-N 1 2 347.411 2.082 50 10 biogenic EECALO COc1ccc(N2N=C(C)C(=C(C)NCCc3c[nH]c[nH+]3)C2=O)cc1 ZINC000100422688 463373977 /nfs/dbraw/zinc/37/39/77/463373977.db2.gz FCHBUHQUCDLNMI-ATVHPVEESA-N 1 2 339.399 2.247 50 10 EECALO COc1ccc(N2N=C(C)C(=C(C)NCCc3c[nH+]c[nH]3)C2=O)cc1 ZINC000100422688 463373980 /nfs/dbraw/zinc/37/39/80/463373980.db2.gz FCHBUHQUCDLNMI-ATVHPVEESA-N 1 2 339.399 2.247 50 10 EECALO CC[NH+]1CCN(C2=NC(=O)/C(=C/c3ccccc3OC)S2)CC1 ZINC000019842492 202023399 /nfs/dbraw/zinc/02/33/99/202023399.db2.gz BQLKJYKKPCYPLL-QINSGFPZSA-N 1 2 331.441 2.303 50 10 EECALO CC[NH+]1CCN(C2=NC(=O)/C(=C/c3ccc(OC)cc3)S2)CC1 ZINC000019842482 212075072 /nfs/dbraw/zinc/07/50/72/212075072.db2.gz JHKQEIDQPZZRKJ-QINSGFPZSA-N 1 2 331.441 2.303 50 10 EECALO Oc1ccc([C@@H](c2cc3c(cc2O)OCO3)[NH+]2CCOCC2)cc1 ZINC000020729609 304845488 /nfs/dbraw/zinc/84/54/88/304845488.db2.gz UFMXOJNUTWKKDC-SFHVURJKSA-N 1 2 329.352 2.248 50 10 EECALO Cc1c(O)c(C[NH+]2CCN(C)CC2)cc2c3c(c(=O)oc12)CCCC3 ZINC000019789561 463021363 /nfs/dbraw/zinc/02/13/63/463021363.db2.gz VUNDIZYTEYKOKQ-UHFFFAOYSA-N 1 2 342.439 2.433 50 10 EECALO Cc1c(O)c(CN2CC[NH+](C)CC2)cc2c3c(c(=O)oc12)CCCC3 ZINC000019789561 463021369 /nfs/dbraw/zinc/02/13/69/463021369.db2.gz VUNDIZYTEYKOKQ-UHFFFAOYSA-N 1 2 342.439 2.433 50 10 EECALO CC[NH+]1CCN(C2=NC(=O)/C(=C\c3ccc(O)c(OC)c3)S2)CC1 ZINC000022079605 212277141 /nfs/dbraw/zinc/27/71/41/212277141.db2.gz PVLSWAPMYYWMEV-RVDMUPIBSA-N 1 2 347.440 2.009 50 10 EECALO CCOc1cc(/C=C2/SC(N3CC[NH+](C)CC3)=NC2=O)ccc1O ZINC000019948532 212089883 /nfs/dbraw/zinc/08/98/83/212089883.db2.gz GRIKLRHBHOZIEH-RVDMUPIBSA-N 1 2 347.440 2.009 50 10 EECALO CN(C)c1ccc([C@@H](CNC(=O)C(C)(C)C)[NH+]2CCOCC2)cc1 ZINC000020603936 212152716 /nfs/dbraw/zinc/15/27/16/212152716.db2.gz LVZCTALVYPZJKG-QGZVFWFLSA-N 1 2 333.476 2.288 50 10 EECALO CC[NH+](CC)Cc1c(O)ccc2c(C)c(CC(=O)OC)c(=O)oc21 ZINC000005047475 210374318 /nfs/dbraw/zinc/37/43/18/210374318.db2.gz UEVBZABNKFGAJA-UHFFFAOYSA-N 1 2 333.384 2.364 50 10 aggregator EECALO CCn1ncnc1C[N@@H+]1CCN(c2ccc(OC)cc2)C(C)(C)C1 ZINC000214973763 464106073 /nfs/dbraw/zinc/10/60/73/464106073.db2.gz HIXCAEZFXQHLSE-UHFFFAOYSA-N 1 2 329.448 2.407 50 10 EECALO CCn1ncnc1C[N@H+]1CCN(c2ccc(OC)cc2)C(C)(C)C1 ZINC000214973763 464106077 /nfs/dbraw/zinc/10/60/77/464106077.db2.gz HIXCAEZFXQHLSE-UHFFFAOYSA-N 1 2 329.448 2.407 50 10 EECALO CCC12CN3CC(CC)(C[NH+](C1)C3c1cccc(OC)c1O)C2=O ZINC000019323497 463015781 /nfs/dbraw/zinc/01/57/81/463015781.db2.gz NODXYYBOFCJSPB-UHFFFAOYSA-N 1 2 330.428 2.406 50 10 biogenic EECALO CCC[NH+]=C(C)C1=C([O-])N(c2ccc(F)cc2)[NH2+]C1=CC(=O)OC ZINC000004999627 210356319 /nfs/dbraw/zinc/35/63/19/210356319.db2.gz FTCDLNSKRKQCBG-WJDWOHSUSA-N 1 2 333.363 2.365 50 10 EECALO COc1ccc(N2CC[NH+](CC(=O)Nc3ccccc3)CC2)cc1 ZINC000055561934 536694594 /nfs/dbraw/zinc/69/45/94/536694594.db2.gz BGNMWGFQJCOAGU-UHFFFAOYSA-N 1 2 325.412 2.456 50 10 EECALO O=C(CC1CCCC1)N1CC[NH+](Cc2cc3c(cc2O)OCO3)CC1 ZINC000012984358 462879067 /nfs/dbraw/zinc/87/90/67/462879067.db2.gz XMMBPIXBODBSKR-UHFFFAOYSA-N 1 2 346.427 2.345 50 10 EECALO O=C(Cc1ccccc1)c1ccc(O)c(C[NH+]2CCOCC2)c1O ZINC000023135364 201372814 /nfs/dbraw/zinc/37/28/14/201372814.db2.gz PAFNQCWVPVHHLI-UHFFFAOYSA-N 1 2 327.380 2.355 50 10 EECALO CCCCC12CN3CC(C)(C[N@H+](C1)C3c1ccc(O)cc1O)C2=O ZINC000019320121 463015476 /nfs/dbraw/zinc/01/54/76/463015476.db2.gz WYHRZUFKROFQOP-UHFFFAOYSA-N 1 2 330.428 2.493 50 10 biogenic EECALO CCCCC12CN3CC(C)(C[N@@H+](C1)C3c1ccc(O)cc1O)C2=O ZINC000019320121 463015480 /nfs/dbraw/zinc/01/54/80/463015480.db2.gz WYHRZUFKROFQOP-UHFFFAOYSA-N 1 2 330.428 2.493 50 10 biogenic EECALO CCC(=O)N1N=C2[C@@H]([C@@H]1c1ccc(N(C)C)cc1)[NH+]1CCC2CC1 ZINC000019498382 281944466 /nfs/dbraw/zinc/94/44/66/281944466.db2.gz WJARXORPHUSHDW-OALUTQOASA-N 1 2 326.444 2.496 50 10 EECALO Oc1ccc([C@H](c2cc3c(cc2O)OCO3)[NH+]2CCOCC2)cc1 ZINC000020729604 202054071 /nfs/dbraw/zinc/05/40/71/202054071.db2.gz UFMXOJNUTWKKDC-GOSISDBHSA-N 1 2 329.352 2.248 50 10 EECALO CC[NH+]1CCN(C2=NC(=O)/C(=C/c3ccc4c(c3)OCO4)S2)CC1 ZINC000019842091 202023322 /nfs/dbraw/zinc/02/33/22/202023322.db2.gz OVTALRIRJWDNEG-GDNBJRDFSA-N 1 2 345.424 2.023 50 10 EECALO COc1cccc(C2N3CC4(C)C[N@@H+]2CC(C(C)C)(C3)C4=O)c1O ZINC000032123993 463366304 /nfs/dbraw/zinc/36/63/04/463366304.db2.gz OXIBIMDJBKFTMB-UHFFFAOYSA-N 1 2 330.428 2.262 50 10 biogenic EECALO COc1cccc(C2N3CC4(C)C[N@H+]2CC(C(C)C)(C3)C4=O)c1O ZINC000032123993 463366307 /nfs/dbraw/zinc/36/63/07/463366307.db2.gz OXIBIMDJBKFTMB-UHFFFAOYSA-N 1 2 330.428 2.262 50 10 biogenic EECALO COc1ccc(-c2cc3ccc(O)c(C[NH2+]CCO)c3oc2=O)cc1 ZINC000032501414 463380186 /nfs/dbraw/zinc/38/01/86/463380186.db2.gz MRIDAVQLCALCCN-UHFFFAOYSA-N 1 2 341.363 2.256 50 10 biogenic EECALO CC(NCCc1c[nH]c[nH+]1)=C1C(=O)N(c2ccc(F)cc2)N=C1C ZINC000100422692 219099036 /nfs/dbraw/zinc/09/90/36/219099036.db2.gz KCXKFLQLYARUFE-WJDWOHSUSA-N 1 2 327.363 2.378 50 10 EECALO CC(NCCc1c[nH+]c[nH]1)=C1C(=O)N(c2ccc(F)cc2)N=C1C ZINC000100422692 219099040 /nfs/dbraw/zinc/09/90/40/219099040.db2.gz KCXKFLQLYARUFE-WJDWOHSUSA-N 1 2 327.363 2.378 50 10 EECALO O=c1oc2c(ccc(O)c2C[NH+]2CCOCC2)cc1-c1ccccn1 ZINC000020605020 212152824 /nfs/dbraw/zinc/15/28/24/212152824.db2.gz LUKNDLJZUHPNMF-UHFFFAOYSA-N 1 2 338.363 2.393 50 10 EECALO COc1cccc(OCC(=O)c2ccc(O)c(C[NH+](C)C)c2O)c1 ZINC000023135291 212353792 /nfs/dbraw/zinc/35/37/92/212353792.db2.gz OMCVIAJBIOEFPA-UHFFFAOYSA-N 1 2 331.368 2.430 50 10 biogenic EECALO CN(C)c1ccc(CNC(=O)NCCc2cn3ccccc3[nH+]2)cc1 ZINC000031728686 463351166 /nfs/dbraw/zinc/35/11/66/463351166.db2.gz ACLAVXDRLNRIKI-UHFFFAOYSA-N 1 2 337.427 2.442 50 10 EECALO COc1ccc(N2CC[NH+](CCNC(=O)c3cccs3)CC2)cc1 ZINC000056997194 536697819 /nfs/dbraw/zinc/69/78/19/536697819.db2.gz IIMWWOYHOAPQRV-UHFFFAOYSA-N 1 2 345.468 2.309 50 10 EECALO Cc1cc2oc(=O)c3c(c2c(O)c1C[NH+]1CCN(C)CC1)CCCC3 ZINC000019789564 292026883 /nfs/dbraw/zinc/02/68/83/292026883.db2.gz FPTMXCLKVRXFJE-UHFFFAOYSA-N 1 2 342.439 2.433 50 10 EECALO CCOc1cc(/C=C2\SC(N3CC[NH+](C)CC3)=NC2=O)ccc1O ZINC000013547482 462895805 /nfs/dbraw/zinc/89/58/05/462895805.db2.gz GRIKLRHBHOZIEH-PTNGSMBKSA-N 1 2 347.440 2.009 50 10 EECALO Cc1ccc(C)n1-c1ccc(C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000036226596 213077392 /nfs/dbraw/zinc/07/73/92/213077392.db2.gz HULHBBCXOWBEFM-UHFFFAOYSA-N 1 2 327.428 2.156 50 10 EECALO COC(=O)c1cc2n(n1)CCC[N@H+](Cc1cc(Cl)ccc1O)C2 ZINC000065372461 462759682 /nfs/dbraw/zinc/75/96/82/462759682.db2.gz RVRJQQKGTUZGLA-UHFFFAOYSA-N 1 2 335.791 2.435 50 10 EECALO COC(=O)c1cc2n(n1)CCC[N@@H+](Cc1cc(Cl)ccc1O)C2 ZINC000065372461 462759687 /nfs/dbraw/zinc/75/96/87/462759687.db2.gz RVRJQQKGTUZGLA-UHFFFAOYSA-N 1 2 335.791 2.435 50 10 EECALO COc1ccc(N2CC[NH+]([C@@H](CNC(C)=O)c3ccco3)CC2)cc1 ZINC000056946222 132198212 /nfs/dbraw/zinc/19/82/12/132198212.db2.gz OSUSEXWFBINCJP-SFHVURJKSA-N 1 2 343.427 2.288 50 10 EECALO COc1ccc(N2CCN(C(=O)Cn3cc[nH+]c3)CC2(C)C)cc1 ZINC000077503844 216921078 /nfs/dbraw/zinc/92/10/78/216921078.db2.gz RKXFLCQRHCKDEI-UHFFFAOYSA-N 1 2 328.416 2.019 50 10 EECALO Cc1[nH]c2ccc(NS(=O)(=O)c3cccc4nonc43)cc2[nH+]1 ZINC000044920066 462541385 /nfs/dbraw/zinc/54/13/85/462541385.db2.gz NSUUJPPGGFERAU-UHFFFAOYSA-N 1 2 329.341 2.208 50 10 EECALO CCCC12CN3CC(C)(C[N@H+](C1)C3c1cccc(OC)c1O)C2=O ZINC000019323628 463016427 /nfs/dbraw/zinc/01/64/27/463016427.db2.gz VPVNIHKQDUXWFT-UHFFFAOYSA-N 1 2 330.428 2.406 50 10 biogenic EECALO CCCC12CN3CC(C)(C[N@@H+](C1)C3c1cccc(OC)c1O)C2=O ZINC000019323628 463016428 /nfs/dbraw/zinc/01/64/28/463016428.db2.gz VPVNIHKQDUXWFT-UHFFFAOYSA-N 1 2 330.428 2.406 50 10 biogenic EECALO O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNCC[NH+]1CCCCC1 ZINC000019950132 463022985 /nfs/dbraw/zinc/02/29/85/463022985.db2.gz GOOQRUBLUDRSQI-FYWRMAATSA-N 1 2 342.399 2.069 50 10 EECALO COc1ccc(N2CC[NH+](Cn3nc(C)c([N+](=O)[O-])c3C)CC2)cc1 ZINC000025499560 463126521 /nfs/dbraw/zinc/12/65/21/463126521.db2.gz OTCADTZTPVWHOA-UHFFFAOYSA-N 1 2 345.403 2.196 50 10 EECALO O=C1/C(=C/c2ccncc2)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000020227296 212113127 /nfs/dbraw/zinc/11/31/27/212113127.db2.gz QRCRYLYGWAYBTK-OWBHPGMISA-N 1 2 349.481 2.005 50 10 EECALO C[NH+](C)c1ccc(-n2cccc2C=C2C(=O)NC(=S)NC2=O)cc1 ZINC000000104950 462542417 /nfs/dbraw/zinc/54/24/17/462542417.db2.gz ILMKKTCYRKYJDK-UHFFFAOYSA-N 1 2 340.408 2.298 50 10 EECALO O=C1N=C(N2CCOCC2)S/C1=C\c1ccc(-n2cc[nH+]c2)cc1 ZINC000032743590 202232477 /nfs/dbraw/zinc/23/24/77/202232477.db2.gz FFQFOFASKUWOHT-PTNGSMBKSA-N 1 2 340.408 2.175 50 10 EECALO CN(C)c1ccc([C@H](CNC(=O)C(C)(C)C)[NH+]2CCOCC2)cc1 ZINC000020603939 202049894 /nfs/dbraw/zinc/04/98/94/202049894.db2.gz LVZCTALVYPZJKG-KRWDZBQOSA-N 1 2 333.476 2.288 50 10 EECALO COCCCn1cnnc1Cn1cc[nH+]c1-c1ccc(N(C)C)cc1 ZINC000072171667 203180304 /nfs/dbraw/zinc/18/03/04/203180304.db2.gz WMDSRKNSJBPCGZ-UHFFFAOYSA-N 1 2 340.431 2.292 50 10 EECALO CC12CN3CC(c4ccccc4)(C[N@H+](C1)C3c1ccccc1O)[C@H]2O ZINC000035585712 463432850 /nfs/dbraw/zinc/43/28/50/463432850.db2.gz TVCINLRBECBVSU-SAOGTBAESA-N 1 2 336.435 2.341 50 10 biogenic EECALO CC12CN3CC(c4ccccc4)(C[N@@H+](C1)C3c1ccccc1O)[C@H]2O ZINC000035585712 463432854 /nfs/dbraw/zinc/43/28/54/463432854.db2.gz TVCINLRBECBVSU-SAOGTBAESA-N 1 2 336.435 2.341 50 10 biogenic EECALO COc1cccc(O)c1C[NH+]1CCN(C(=O)c2ccccc2)CC1 ZINC000055371063 463312467 /nfs/dbraw/zinc/31/24/67/463312467.db2.gz USNSDKLNGUYLJO-UHFFFAOYSA-N 1 2 326.396 2.359 50 10 EECALO COC(=O)C=C1[NH2+]N(c2ccccc2)C([O-])=C1C(C)=[NH+]CC(C)C ZINC000009356319 211074267 /nfs/dbraw/zinc/07/42/67/211074267.db2.gz OFGWZIAFPSZGFL-LGMDPLHJSA-N 1 2 329.400 2.472 50 10 EECALO COC(=O)Cc1c(C)c2ccc(O)c(C[NH+]3CCCC3)c2oc1=O ZINC000000489924 462566642 /nfs/dbraw/zinc/56/66/42/462566642.db2.gz GWYINCCJRGTRLX-UHFFFAOYSA-N 1 2 331.368 2.118 50 10 biogenic EECALO CC(C)CC(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCOCC1 ZINC000020603864 212152832 /nfs/dbraw/zinc/15/28/32/212152832.db2.gz SDUQHMBOJQISQO-GOSISDBHSA-N 1 2 333.476 2.288 50 10 EECALO Oc1ccc(Br)cc1C[NH+]1CCN(c2ncccn2)CC1 ZINC000023281850 304844868 /nfs/dbraw/zinc/84/48/68/304844868.db2.gz JLLRGMKUCWHXEP-UHFFFAOYSA-N 1 2 349.232 2.267 50 10 EECALO CCC[NH+]=C(C)C1=C([O-])N(c2ccc(OC)cc2)[NH2+]C1=CC(=O)OC ZINC000004999626 210356429 /nfs/dbraw/zinc/35/64/29/210356429.db2.gz REVQUWMVMAJZAB-ATVHPVEESA-N 1 2 345.399 2.235 50 10 EECALO COc1ccc(N2CC[NH+](CC(=O)NCc3ccccc3)CC2)cc1 ZINC000055562732 536694642 /nfs/dbraw/zinc/69/46/42/536694642.db2.gz WEOSRTIRRQOCIY-UHFFFAOYSA-N 1 2 339.439 2.134 50 10 EECALO CCc1noc([C@@H](C)[NH2+]Cc2ccc(OC)c(Cn3cncn3)c2)n1 ZINC000952871795 796054671 /nfs/dbraw/zinc/05/46/71/796054671.db2.gz BQOVWZBXBHBOOP-GFCCVEGCSA-N 1 2 342.403 2.131 50 10 EECALO CN(C)c1ccc([C@@H](CNC(=O)C2CCCC2)[NH+]2CCOCC2)cc1 ZINC000022664769 212316129 /nfs/dbraw/zinc/31/61/29/212316129.db2.gz MPAYHDOFUAMUQJ-LJQANCHMSA-N 1 2 345.487 2.432 50 10 EECALO C[NH+]1CCN(Cc2c(O)ccc3c4c(c(=O)oc32)CCCC4)CC1 ZINC000022925030 463058467 /nfs/dbraw/zinc/05/84/67/463058467.db2.gz MERAKKJKSRLJNG-UHFFFAOYSA-N 1 2 328.412 2.125 50 10 EECALO CN1CC[NH+](Cc2c(O)ccc3c4c(c(=O)oc32)CCCC4)CC1 ZINC000022925030 463058470 /nfs/dbraw/zinc/05/84/70/463058470.db2.gz MERAKKJKSRLJNG-UHFFFAOYSA-N 1 2 328.412 2.125 50 10 EECALO Oc1cc2c(cc1C[NH+]1CCN(CCc3ccccc3)CC1)OCO2 ZINC000023249148 212363770 /nfs/dbraw/zinc/36/37/70/212363770.db2.gz RZAPVGKBVYDGOC-UHFFFAOYSA-N 1 2 340.423 2.481 50 10 EECALO CN1CC[NH+](Cc2c(O)ccc(C(=O)Cc3ccccc3)c2O)CC1 ZINC000022854470 212328701 /nfs/dbraw/zinc/32/87/01/212328701.db2.gz BRAZXDRKFYKHIM-UHFFFAOYSA-N 1 2 340.423 2.271 50 10 EECALO CCNc1nc(NNC(=S)Nc2ccc(C)cc2)nc(NCC)[nH+]1 ZINC000005609805 462664374 /nfs/dbraw/zinc/66/43/74/462664374.db2.gz WSNGTOQTGIXOEH-UHFFFAOYSA-N 1 2 346.464 2.357 50 10 EECALO CCOC(=O)c1c(C)oc2cc(C[NH+]3CCOCC3)c(O)c(OC)c21 ZINC000033336030 463421061 /nfs/dbraw/zinc/42/10/61/463421061.db2.gz YMUHDWFKPLEOAO-UHFFFAOYSA-N 1 2 349.383 2.464 50 10 EECALO O=C1/C(=C/c2ccccn2)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000020227298 212113292 /nfs/dbraw/zinc/11/32/92/212113292.db2.gz MVDWQAGHCYLWKU-OWBHPGMISA-N 1 2 349.481 2.005 50 10 EECALO CC(C)CC(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CCOCC1 ZINC000020603867 277344480 /nfs/dbraw/zinc/34/44/80/277344480.db2.gz SDUQHMBOJQISQO-SFHVURJKSA-N 1 2 333.476 2.288 50 10 EECALO C[NH+]1CCN(C2=NC(=O)/C(=C\c3c[nH]c4ccccc34)S2)CC1 ZINC000013945528 211659206 /nfs/dbraw/zinc/65/92/06/211659206.db2.gz HHAUJGPVVLEYBT-XNTDXEJSSA-N 1 2 326.425 2.386 50 10 EECALO