smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@H+]1[C@@H]2CCCC[C@H]3[NH2+][C@H](Cc4ccccc4)[C@@H]1C[C@@]23C ZINC000257308071 190031389 /nfs/dbraw/zinc/03/13/89/190031389.db2.gz TVHKUGPOHVNBKQ-RHQZKXFESA-N 2 1 284.447 3.223 40 0 CGABMP C[N@@H+]1[C@@H]2CCCC[C@H]3[NH2+][C@H](Cc4ccccc4)[C@@H]1C[C@@]23C ZINC000257308071 190031390 /nfs/dbraw/zinc/03/13/90/190031390.db2.gz TVHKUGPOHVNBKQ-RHQZKXFESA-N 2 1 284.447 3.223 40 0 CGABMP CC[NH+](CC)CCCNc1[nH+]ccc2ccc(OC)cc21 ZINC000001592007 368422216 /nfs/dbraw/zinc/42/22/16/368422216.db2.gz GGTFEWWDJHOSFY-UHFFFAOYSA-N 2 1 287.407 3.387 40 0 CGABMP CCC[N@H+]1CCC[C@@H]1CCC[NH2+]Cc1ccccc1 ZINC000218328600 376186696 /nfs/dbraw/zinc/18/66/96/376186696.db2.gz FLSRGPUKSPHHAR-KRWDZBQOSA-N 2 1 260.425 3.431 40 0 CGABMP Cc1cccc(C[NH+]2CCC([NH+]3CCCCC3)CC2)c1 ZINC000004904190 170039061 /nfs/dbraw/zinc/03/90/61/170039061.db2.gz LPYRKRSKXBCHDR-UHFFFAOYSA-N 2 1 272.436 3.445 40 0 CGABMP Fc1ccccc1CNc1cc(C2CC[NH2+]CC2)cc[nH+]1 ZINC000072365039 176380062 /nfs/dbraw/zinc/38/00/62/176380062.db2.gz FXNFSVBVJOTTAT-UHFFFAOYSA-N 2 1 285.366 3.300 40 0 CGABMP COc1ccc(C[NH+]2CCC3(CCCC[N@@H+]3C)CC2)cc1 ZINC000096051198 185073925 /nfs/dbraw/zinc/07/39/25/185073925.db2.gz UVFNKOSNOLYUOP-UHFFFAOYSA-N 2 1 288.435 3.146 40 0 CGABMP COc1ccc(C[NH+]2CCC3(CCCC[N@H+]3C)CC2)cc1 ZINC000096051198 185073927 /nfs/dbraw/zinc/07/39/27/185073927.db2.gz UVFNKOSNOLYUOP-UHFFFAOYSA-N 2 1 288.435 3.146 40 0 CGABMP CC[NH+](CC)CCCC[N@@H+]1C[C@@H]2CCCC[C@@H]2C1 ZINC000001688969 279092717 /nfs/dbraw/zinc/09/27/17/279092717.db2.gz XFLAITDQBSCSII-IYBDPMFKSA-N 2 1 252.446 3.230 40 0 CGABMP C[C@H](CCC[NH3+])Nc1cc[nH+]c2cc(Cl)ccc12 ZINC000006036375 170170412 /nfs/dbraw/zinc/17/04/12/170170412.db2.gz GYEDIFVVTRKXHP-SNVBAGLBSA-N 2 1 263.772 3.428 40 0 in-vitro CGABMP C[NH+](C)[C@H]1c2ccccc2[C@@H]2C[N@@H+](Cc3ccco3)C[C@@H]21 ZINC000096058307 370203380 /nfs/dbraw/zinc/20/33/80/370203380.db2.gz DHCBSTHURSWVMT-BZSNNMDCSA-N 2 1 282.387 3.112 40 0 CGABMP C[NH+](C)[C@H]1c2ccccc2[C@@H]2C[N@H+](Cc3ccco3)C[C@@H]21 ZINC000096058307 370203381 /nfs/dbraw/zinc/20/33/81/370203381.db2.gz DHCBSTHURSWVMT-BZSNNMDCSA-N 2 1 282.387 3.112 40 0 CGABMP c1ccc(C[N@H+]2C[C@H]3C[NH2+]C4(CCCCC4)[C@H]3C2)cc1 ZINC000257259400 190021891 /nfs/dbraw/zinc/02/18/91/190021891.db2.gz KYEMULWBSDGKEL-SJORKVTESA-N 2 1 270.420 3.041 40 0 CGABMP CC[NH+](CC)CCCNc1cccc2cc[nH+]cc21 ZINC000001621250 368425480 /nfs/dbraw/zinc/42/54/80/368425480.db2.gz GMNVYFWKSJDDNZ-UHFFFAOYSA-N 2 1 257.381 3.379 40 0 CGABMP CC1(C[NH3+])C[NH+](C(c2ccccc2)c2ccccc2)C1 ZINC000034219727 171835017 /nfs/dbraw/zinc/83/50/17/171835017.db2.gz KTWVMLPQUBNZIM-UHFFFAOYSA-N 2 1 266.388 3.057 40 0 CGABMP CCOc1ccc2ccccc2c1C[NH2+]CCC[NH+](C)C ZINC000008325074 170331429 /nfs/dbraw/zinc/33/14/29/170331429.db2.gz APAZQWNBOXKHPY-UHFFFAOYSA-N 2 1 286.419 3.280 40 0 CGABMP c1ccc(C[N@H+]2C[C@@H]3C[NH2+]C4(CCCCC4)[C@@H]3C2)cc1 ZINC000257259397 190021637 /nfs/dbraw/zinc/02/16/37/190021637.db2.gz KYEMULWBSDGKEL-DLBZAZTESA-N 2 1 270.420 3.041 40 0 CGABMP Cc1c[nH]c([C@@H]2CCC[N@@H+](Cc3ccsc3)C2)n1 ZINC000257330722 377795200 /nfs/dbraw/zinc/79/52/00/377795200.db2.gz XPPWJNYWVFTHQZ-CYBMUJFWSA-N 2 1 261.394 3.159 40 0 CGABMP Fc1ccccc1CNc1cc[nH+]c(C2CC[NH2+]CC2)c1 ZINC000072365036 176379930 /nfs/dbraw/zinc/37/99/30/176379930.db2.gz XRFULRVIFZXVDK-UHFFFAOYSA-N 2 1 285.366 3.300 40 0 CGABMP C[NH+]1CCC2(CC1)C[N@@H+](Cc1ccco1)Cc1ccccc12 ZINC000096242383 277035490 /nfs/dbraw/zinc/03/54/90/277035490.db2.gz SECVQCCJOJRBNR-UHFFFAOYSA-N 2 1 296.414 3.259 40 0 CGABMP C[NH+](C)[C@H]1c2ccccc2[C@@H]2C[N@@H+](Cc3ccoc3)C[C@@H]21 ZINC000096083223 370204736 /nfs/dbraw/zinc/20/47/36/370204736.db2.gz AYNHTTFJLDIDEF-BZSNNMDCSA-N 2 1 282.387 3.112 40 0 CGABMP C[NH+](C)[C@H]1c2ccccc2[C@@H]2C[N@H+](Cc3ccoc3)C[C@@H]21 ZINC000096083223 370204738 /nfs/dbraw/zinc/20/47/38/370204738.db2.gz AYNHTTFJLDIDEF-BZSNNMDCSA-N 2 1 282.387 3.112 40 0 CGABMP c1ccc(C[NH+]2CCC3(CC[N@H+](CC4CCC4)C3)CC2)nc1 ZINC000096157566 370206102 /nfs/dbraw/zinc/20/61/02/370206102.db2.gz HVECHLNEIQSJDR-UHFFFAOYSA-N 2 1 299.462 3.170 40 0 CGABMP CCCCC[N@@H+]1C[C@@H]2C[NH+](Cc3ccccc3)C[C@@H]2C1 ZINC000096081102 185091714 /nfs/dbraw/zinc/09/17/14/185091714.db2.gz LGYBKSOLYCPIFF-HDICACEKSA-N 2 1 272.436 3.240 40 0 CGABMP CCCCC[NH+]1C[C@@H]2C[N@@H+](Cc3ccccc3)C[C@@H]2C1 ZINC000096081102 185091716 /nfs/dbraw/zinc/09/17/16/185091716.db2.gz LGYBKSOLYCPIFF-HDICACEKSA-N 2 1 272.436 3.240 40 0 CGABMP CCCCC[NH+]1C[C@@H]2C[N@H+](Cc3ccccc3)C[C@@H]2C1 ZINC000096081102 185091718 /nfs/dbraw/zinc/09/17/18/185091718.db2.gz LGYBKSOLYCPIFF-HDICACEKSA-N 2 1 272.436 3.240 40 0 CGABMP CC[N@@H+]1CC[C@H](C([NH3+])(c2ccccc2)c2ccccc2)C1 ZINC000207974542 376130523 /nfs/dbraw/zinc/13/05/23/376130523.db2.gz NFPYOWPNXUFFDL-SFHVURJKSA-N 2 1 280.415 3.231 40 0 CGABMP CC[N@H+]1CC[C@H](C([NH3+])(c2ccccc2)c2ccccc2)C1 ZINC000207974542 376130526 /nfs/dbraw/zinc/13/05/26/376130526.db2.gz NFPYOWPNXUFFDL-SFHVURJKSA-N 2 1 280.415 3.231 40 0 CGABMP C[N@H+](Cc1ccccn1)[C@H]1CCC[C@@H]2C[NH+](CC3CC3)C[C@@H]21 ZINC000096183061 370207528 /nfs/dbraw/zinc/20/75/28/370207528.db2.gz WDQYGYKLAFGFEI-NEWSRXKRSA-N 2 1 299.462 3.024 40 0 CGABMP C[N@@H+](Cc1ccccn1)[C@H]1CCC[C@@H]2C[NH+](CC3CC3)C[C@@H]21 ZINC000096183061 370207531 /nfs/dbraw/zinc/20/75/31/370207531.db2.gz WDQYGYKLAFGFEI-NEWSRXKRSA-N 2 1 299.462 3.024 40 0 CGABMP C[NH+](Cc1ccccn1)[C@H]1CCC[C@@H]2C[N@H+](CC3CC3)C[C@@H]21 ZINC000096183061 370207533 /nfs/dbraw/zinc/20/75/33/370207533.db2.gz WDQYGYKLAFGFEI-NEWSRXKRSA-N 2 1 299.462 3.024 40 0 CGABMP C[NH+](Cc1ccccn1)[C@H]1CCC[C@@H]2C[N@@H+](CC3CC3)C[C@@H]21 ZINC000096183061 370207534 /nfs/dbraw/zinc/20/75/34/370207534.db2.gz WDQYGYKLAFGFEI-NEWSRXKRSA-N 2 1 299.462 3.024 40 0 CGABMP CCC[N@H+]1CCC[C@H]1CCC[NH2+]Cc1ccccc1 ZINC000218328690 376187030 /nfs/dbraw/zinc/18/70/30/376187030.db2.gz FLSRGPUKSPHHAR-QGZVFWFLSA-N 2 1 260.425 3.431 40 0 CGABMP C[C@@H](c1cccc(F)c1)[N@@H+]1CC[C@H](C[NH+]2CCCC2)C1 ZINC000172645656 287143906 /nfs/dbraw/zinc/14/39/06/287143906.db2.gz GQJDHYWKCNGXLN-LSDHHAIUSA-N 2 1 276.399 3.304 40 0 CGABMP C[C@@H](c1cccc(F)c1)[N@H+]1CC[C@H](C[NH+]2CCCC2)C1 ZINC000172645656 287143908 /nfs/dbraw/zinc/14/39/08/287143908.db2.gz GQJDHYWKCNGXLN-LSDHHAIUSA-N 2 1 276.399 3.304 40 0 CGABMP CCCCc1nc(NCCCCCC[NH3+])cc(C)[nH+]1 ZINC000008731077 170351184 /nfs/dbraw/zinc/35/11/84/170351184.db2.gz YZCULQJLBZHRTO-UHFFFAOYSA-N 2 1 264.417 3.059 40 0 CGABMP c1cc(C2CC[NH2+]CC2)cc(NC2CCCCC2)[nH+]1 ZINC000072386434 176391675 /nfs/dbraw/zinc/39/16/75/176391675.db2.gz LGTDZKOAMDGZTI-UHFFFAOYSA-N 2 1 259.397 3.293 40 0 CGABMP Cc1[nH+]c([C@H]2CCC[N@H+](CC3CC3)C2)c2ccccn12 ZINC000019240661 368745696 /nfs/dbraw/zinc/74/56/96/368745696.db2.gz WAAFCTXTENMGPJ-HNNXBMFYSA-N 2 1 269.392 3.232 40 0 CGABMP Cc1[nH+]c([C@H]2CCC[N@@H+](CC3CC3)C2)c2ccccn12 ZINC000019240661 368745698 /nfs/dbraw/zinc/74/56/98/368745698.db2.gz WAAFCTXTENMGPJ-HNNXBMFYSA-N 2 1 269.392 3.232 40 0 CGABMP C[NH2+][C@H]1CC[C@H]([N@@H+](Cc2ccccc2)C2CC2)CC1 ZINC000242750726 376782705 /nfs/dbraw/zinc/78/27/05/376782705.db2.gz ZXRJVNBQEQUKFE-WKILWMFISA-N 2 1 258.409 3.182 40 0 CGABMP CC(C)Oc1ccc(C[NH2+][C@H]2C[C@H](C)[N@@H+](C)C[C@H]2C)cc1 ZINC000005276233 170081926 /nfs/dbraw/zinc/08/19/26/170081926.db2.gz HRLJEQMOQMTHFP-VKJFTORMSA-N 2 1 290.451 3.292 40 0 CGABMP C[NH2+][C@H]1CC[C@H]([N@@H+](Cc2ccccc2)C(C)C)CC1 ZINC000242750497 261271087 /nfs/dbraw/zinc/27/10/87/261271087.db2.gz ZOWAXMQYBHXRNC-QAQDUYKDSA-N 2 1 260.425 3.428 40 0 CGABMP CC(C)[NH2+]CCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000001709130 169747062 /nfs/dbraw/zinc/74/70/62/169747062.db2.gz VIDZFCKALNOFJU-UHFFFAOYSA-N 2 1 263.772 3.298 40 0 CGABMP c1cncc(CNc2cccc(C[C@H]3CCC[NH2+]CC3)[nH+]2)c1 ZINC000072364738 176379865 /nfs/dbraw/zinc/37/98/65/176379865.db2.gz JRKPLCYIBPSUBI-HNNXBMFYSA-N 2 1 296.418 3.021 40 0 CGABMP CC[N@@H+]1CC[C@@H](C([NH3+])(c2ccccc2)c2ccccc2)C1 ZINC000221267259 376213595 /nfs/dbraw/zinc/21/35/95/376213595.db2.gz NFPYOWPNXUFFDL-GOSISDBHSA-N 2 1 280.415 3.231 40 0 CGABMP CC[N@H+]1CC[C@@H](C([NH3+])(c2ccccc2)c2ccccc2)C1 ZINC000221267259 376213601 /nfs/dbraw/zinc/21/36/01/376213601.db2.gz NFPYOWPNXUFFDL-GOSISDBHSA-N 2 1 280.415 3.231 40 0 CGABMP C[N@@H+]1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)[NH2+]2 ZINC000257280483 377796583 /nfs/dbraw/zinc/79/65/83/377796583.db2.gz OLBMUNVNIUFADC-APAFKAMOSA-N 2 1 284.447 3.223 40 0 CGABMP C[N@H+]1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)[NH2+]2 ZINC000257280483 377796586 /nfs/dbraw/zinc/79/65/86/377796586.db2.gz OLBMUNVNIUFADC-APAFKAMOSA-N 2 1 284.447 3.223 40 0 CGABMP CC[NH+](CC)CC[C@@H]1Cn2cccc2C[N@H+](C2CCC2)C1 ZINC000585095566 346724625 /nfs/dbraw/zinc/72/46/25/346724625.db2.gz XRRJAMGSSWTPPT-MRXNPFEDSA-N 2 1 289.467 3.204 40 0 CGABMP CC[NH2+]CCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000001709131 368434534 /nfs/dbraw/zinc/43/45/34/368434534.db2.gz PTUPONJGTDQYHZ-UHFFFAOYSA-N 2 1 263.772 3.300 40 0 CGABMP C[N@@H+]1CCCCC12CC[NH+](Cc1ccc(F)cc1)CC2 ZINC000096051197 185074323 /nfs/dbraw/zinc/07/43/23/185074323.db2.gz BGOMXICOURNAGK-UHFFFAOYSA-N 2 1 276.399 3.276 40 0 CGABMP C[N@H+]1CCCCC12CC[NH+](Cc1ccc(F)cc1)CC2 ZINC000096051197 185074325 /nfs/dbraw/zinc/07/43/25/185074325.db2.gz BGOMXICOURNAGK-UHFFFAOYSA-N 2 1 276.399 3.276 40 0 CGABMP C[NH2+]C1CCC([N@@H+](Cc2ccccc2)C2CC2)CC1 ZINC000079438022 369968356 /nfs/dbraw/zinc/96/83/56/369968356.db2.gz ZXRJVNBQEQUKFE-UHFFFAOYSA-N 2 1 258.409 3.182 40 0 CGABMP Cc1ccc(C[N@@H+]2C[C@H]3c4ccccc4[C@H]([NH+](C)C)[C@H]3C2)o1 ZINC000096058311 185079041 /nfs/dbraw/zinc/07/90/41/185079041.db2.gz PKYYTONHDFTADR-FHWLQOOXSA-N 2 1 296.414 3.420 40 0 CGABMP Cc1ccc(C[N@H+]2C[C@H]3c4ccccc4[C@H]([NH+](C)C)[C@H]3C2)o1 ZINC000096058311 185079043 /nfs/dbraw/zinc/07/90/43/185079043.db2.gz PKYYTONHDFTADR-FHWLQOOXSA-N 2 1 296.414 3.420 40 0 CGABMP C[NH2+]CCCNc1cc(C)[nH+]c2c(Cl)cccc12 ZINC000222687333 529971511 /nfs/dbraw/zinc/97/15/11/529971511.db2.gz QDRCYWROZXHNQV-UHFFFAOYSA-N 2 1 263.772 3.218 40 0 CGABMP C[C@@H](c1cccc(F)c1)[N@@H+]1CC[C@@H](C[NH+]2CCCC2)C1 ZINC000246155584 287144099 /nfs/dbraw/zinc/14/40/99/287144099.db2.gz GQJDHYWKCNGXLN-GJZGRUSLSA-N 2 1 276.399 3.304 40 0 CGABMP C[C@@H](c1cccc(F)c1)[N@H+]1CC[C@@H](C[NH+]2CCCC2)C1 ZINC000246155584 287144100 /nfs/dbraw/zinc/14/41/00/287144100.db2.gz GQJDHYWKCNGXLN-GJZGRUSLSA-N 2 1 276.399 3.304 40 0 CGABMP CC(C)Oc1ccc(C[NH2+][C@H]2C[C@@H](C)[N@@H+](C)C[C@@H]2C)cc1 ZINC000013804037 368667374 /nfs/dbraw/zinc/66/73/74/368667374.db2.gz HRLJEQMOQMTHFP-DAYGRLMNSA-N 2 1 290.451 3.292 40 0 CGABMP C[NH2+]CCCNc1cc[nH+]c2ccc(Br)cc12 ZINC000222679100 327934940 /nfs/dbraw/zinc/93/49/40/327934940.db2.gz NSUWLSDBWWURFG-UHFFFAOYSA-N 2 1 294.196 3.019 40 0 CGABMP C[NH2+]CCCNc1cc[nH+]c2c(C)c(Cl)ccc12 ZINC000222679643 376241261 /nfs/dbraw/zinc/24/12/61/376241261.db2.gz BIFAKXNOAGRJDN-UHFFFAOYSA-N 2 1 263.772 3.218 40 0 CGABMP [NH3+]C1C[C@H](c2ccccc2)[NH2+][C@H](c2ccccc2)C1 ZINC000001719794 368436134 /nfs/dbraw/zinc/43/61/34/368436134.db2.gz QJXPNWHACFMWAI-ALOPSCKCSA-N 2 1 252.361 3.180 40 0 CGABMP C[NH2+]C1CCC([N@@H+](Cc2ccccc2)C(C)C)CC1 ZINC000079437968 369969028 /nfs/dbraw/zinc/96/90/28/369969028.db2.gz ZOWAXMQYBHXRNC-UHFFFAOYSA-N 2 1 260.425 3.428 40 0 CGABMP C[C@H](c1cccc(F)c1)[N@@H+]1CC[C@H](C[NH+]2CCCC2)C1 ZINC000172645663 373000945 /nfs/dbraw/zinc/00/09/45/373000945.db2.gz GQJDHYWKCNGXLN-HUUCEWRRSA-N 2 1 276.399 3.304 40 0 CGABMP C[C@H](c1cccc(F)c1)[N@H+]1CC[C@H](C[NH+]2CCCC2)C1 ZINC000172645663 373000957 /nfs/dbraw/zinc/00/09/57/373000957.db2.gz GQJDHYWKCNGXLN-HUUCEWRRSA-N 2 1 276.399 3.304 40 0 CGABMP c1ccc(C[N@H+]2C[C@H]3C[NH2+]C4(CCCCC4)[C@@H]3C2)cc1 ZINC000257259398 190021813 /nfs/dbraw/zinc/02/18/13/190021813.db2.gz KYEMULWBSDGKEL-IAGOWNOFSA-N 2 1 270.420 3.041 40 0 CGABMP Cc1[nH+]ccn1-c1cccc([C@@H]2CCC[N@@H+](C(C)C)C2)n1 ZINC000072355678 176375121 /nfs/dbraw/zinc/37/51/21/176375121.db2.gz CORGABVMUKPWLO-OAHLLOKOSA-N 2 1 284.407 3.164 40 0 CGABMP Cc1[nH+]ccn1-c1cccc([C@@H]2CCC[N@H+](C(C)C)C2)n1 ZINC000072355678 176375123 /nfs/dbraw/zinc/37/51/23/176375123.db2.gz CORGABVMUKPWLO-OAHLLOKOSA-N 2 1 284.407 3.164 40 0 CGABMP C[N@@H+]1[C@H]2C[C@@]3(C)[C@@H]1CCCC[C@H]3[NH2+][C@@H]2Cc1ccccc1 ZINC000257308069 377796760 /nfs/dbraw/zinc/79/67/60/377796760.db2.gz TVHKUGPOHVNBKQ-MTHXSQLBSA-N 2 1 284.447 3.223 40 0 CGABMP Cc1[nH+]ccn1-c1cccc(C2CC[NH+](C(C)C)CC2)n1 ZINC000072355682 176374959 /nfs/dbraw/zinc/37/49/59/176374959.db2.gz KIVAPYLJUIMNCO-UHFFFAOYSA-N 2 1 284.407 3.164 40 0 CGABMP C[NH+](C)Cc1ccnc([C@@H]2CCC[N@@H+]2C2CCCCC2)n1 ZINC000257309808 282149981 /nfs/dbraw/zinc/14/99/81/282149981.db2.gz UCLOZOKLYSWYAY-INIZCTEOSA-N 2 1 288.439 3.008 40 0 CGABMP C[NH+](C)Cc1ccnc([C@@H]2CCC[N@H+]2C2CCCCC2)n1 ZINC000257309808 282149990 /nfs/dbraw/zinc/14/99/90/282149990.db2.gz UCLOZOKLYSWYAY-INIZCTEOSA-N 2 1 288.439 3.008 40 0 CGABMP C[NH2+][C@H]1CCCC[C@@H]1[N@H+](Cc1ccccc1)C(C)C ZINC000079437974 369969132 /nfs/dbraw/zinc/96/91/32/369969132.db2.gz JDKQBFSTIDIKID-IRXDYDNUSA-N 2 1 260.425 3.428 40 0 CGABMP C[NH2+][C@H]1CCCC[C@@H]1[N@@H+](Cc1ccccc1)C(C)C ZINC000079437974 369969136 /nfs/dbraw/zinc/96/91/36/369969136.db2.gz JDKQBFSTIDIKID-IRXDYDNUSA-N 2 1 260.425 3.428 40 0 CGABMP C[NH+](C)CCC[NH2+]Cc1ccc(OCc2ccccc2)cc1 ZINC000008373869 170333304 /nfs/dbraw/zinc/33/33/04/170333304.db2.gz JUHXETSKLALPHE-UHFFFAOYSA-N 2 1 298.430 3.307 40 0 CGABMP C[NH2+]CCC[NH2+]Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000008377149 170333658 /nfs/dbraw/zinc/33/36/58/170333658.db2.gz ZBVILPXCCNECMB-UHFFFAOYSA-N 2 1 278.783 3.299 40 0 CGABMP c1c[nH+]c(NC2CCCC2)c(CC[C@H]2CCC[NH2+]2)c1 ZINC000072386466 176391349 /nfs/dbraw/zinc/39/13/49/176391349.db2.gz UUUXEGDJESAYKZ-CQSZACIVSA-N 2 1 259.397 3.121 40 0 CGABMP CC[NH+](CC)CCC[NH2+]Cc1cn(C2CCCC2)nc1C ZINC000256052939 190004557 /nfs/dbraw/zinc/00/45/57/190004557.db2.gz PGKOMYMNBZFORD-UHFFFAOYSA-N 2 1 292.471 3.128 40 0 CGABMP C[C@H](c1cccc(F)c1)[N@@H+]1CC[C@@H](C[NH+]2CCCC2)C1 ZINC000246155577 376978620 /nfs/dbraw/zinc/97/86/20/376978620.db2.gz GQJDHYWKCNGXLN-CABCVRRESA-N 2 1 276.399 3.304 40 0 CGABMP C[C@H](c1cccc(F)c1)[N@H+]1CC[C@@H](C[NH+]2CCCC2)C1 ZINC000246155577 376978629 /nfs/dbraw/zinc/97/86/29/376978629.db2.gz GQJDHYWKCNGXLN-CABCVRRESA-N 2 1 276.399 3.304 40 0 CGABMP C[N@@H+](Cc1ccco1)[C@H]1CCC12CC[NH+](CC1CC1)CC2 ZINC000096051597 185075138 /nfs/dbraw/zinc/07/51/38/185075138.db2.gz DRFLTEJMDZAGRR-KRWDZBQOSA-N 2 1 288.435 3.366 40 0 CGABMP Cc1ccc2oc([C@H]3CC[N@@H+](C4CC[NH+](C)CC4)C3)nc2c1 ZINC000035446501 172203152 /nfs/dbraw/zinc/20/31/52/172203152.db2.gz QIDWFYOTHFTHPJ-AWEZNQCLSA-N 2 1 299.418 3.020 40 0 biogenic,in-vitro CGABMP Cc1ccc2oc([C@H]3CC[N@H+](C4CC[NH+](C)CC4)C3)nc2c1 ZINC000035446501 172203154 /nfs/dbraw/zinc/20/31/54/172203154.db2.gz QIDWFYOTHFTHPJ-AWEZNQCLSA-N 2 1 299.418 3.020 40 0 biogenic,in-vitro CGABMP CCCCCC[NH2+]C[C@@H]1CCC[N@H+]2CCCC[C@@H]12 ZINC000584905917 346723970 /nfs/dbraw/zinc/72/39/70/346723970.db2.gz MZQULUHGEYIEKD-HOTGVXAUSA-N 2 1 252.446 3.421 40 0 CGABMP C[NH2+][C@H]1CCCC[C@H]1[N@H+](Cc1ccccc1)C(C)C ZINC000079437971 369969221 /nfs/dbraw/zinc/96/92/21/369969221.db2.gz JDKQBFSTIDIKID-DLBZAZTESA-N 2 1 260.425 3.428 40 0 CGABMP C[NH2+][C@H]1CCCC[C@H]1[N@@H+](Cc1ccccc1)C(C)C ZINC000079437971 369969226 /nfs/dbraw/zinc/96/92/26/369969226.db2.gz JDKQBFSTIDIKID-DLBZAZTESA-N 2 1 260.425 3.428 40 0 CGABMP c1cc(NC2CCCCC2)cc(C2CC[NH2+]CC2)[nH+]1 ZINC000072386433 176391329 /nfs/dbraw/zinc/39/13/29/176391329.db2.gz JVRBGBJOIZVHPD-UHFFFAOYSA-N 2 1 259.397 3.293 40 0 CGABMP C[NH2+][C@@H]1CCCC[C@@H]1[N@H+](Cc1ccccc1)C(C)C ZINC000100449925 370278907 /nfs/dbraw/zinc/27/89/07/370278907.db2.gz JDKQBFSTIDIKID-SJORKVTESA-N 2 1 260.425 3.428 40 0 CGABMP C[NH2+][C@@H]1CCCC[C@@H]1[N@@H+](Cc1ccccc1)C(C)C ZINC000100449925 370278912 /nfs/dbraw/zinc/27/89/12/370278912.db2.gz JDKQBFSTIDIKID-SJORKVTESA-N 2 1 260.425 3.428 40 0 CGABMP C[N@@H+]1[C@H]2C[C@@]3(C)[C@@H]1CCCC[C@H]3[NH2+][C@H]2Cc1ccccc1 ZINC000257308070 377796008 /nfs/dbraw/zinc/79/60/08/377796008.db2.gz TVHKUGPOHVNBKQ-QXCZDIPSSA-N 2 1 284.447 3.223 40 0 CGABMP C[NH+](C)Cc1ccnc([C@H]2CCC[N@@H+]2C2CCCCC2)n1 ZINC000257309809 282150385 /nfs/dbraw/zinc/15/03/85/282150385.db2.gz UCLOZOKLYSWYAY-MRXNPFEDSA-N 2 1 288.439 3.008 40 0 CGABMP C[NH+](C)Cc1ccnc([C@H]2CCC[N@H+]2C2CCCCC2)n1 ZINC000257309809 282150387 /nfs/dbraw/zinc/15/03/87/282150387.db2.gz UCLOZOKLYSWYAY-MRXNPFEDSA-N 2 1 288.439 3.008 40 0 CGABMP [NH3+]C1C[C@H](c2ccccc2)[NH2+][C@@H](c2ccccc2)C1 ZINC000001719796 368435885 /nfs/dbraw/zinc/43/58/85/368435885.db2.gz QJXPNWHACFMWAI-IAGOWNOFSA-N 2 1 252.361 3.180 40 0 CGABMP C[N@H+](Cc1ccc(Cl)c(Cl)c1)C1CC[NH2+]CC1 ZINC000036300724 369016037 /nfs/dbraw/zinc/01/60/37/369016037.db2.gz WBYYOEVHJGSJTB-UHFFFAOYSA-N 2 1 273.207 3.177 40 0 CGABMP C[N@@H+](Cc1ccc(Cl)c(Cl)c1)C1CC[NH2+]CC1 ZINC000036300724 369016043 /nfs/dbraw/zinc/01/60/43/369016043.db2.gz WBYYOEVHJGSJTB-UHFFFAOYSA-N 2 1 273.207 3.177 40 0 CGABMP c1ccc(C[N@@H+]2C[C@H]3[C@@H](C[NH2+]C34CCCCC4)C2)cc1 ZINC000257259399 190021533 /nfs/dbraw/zinc/02/15/33/190021533.db2.gz KYEMULWBSDGKEL-IRXDYDNUSA-N 2 1 270.420 3.041 40 0 CGABMP C[NH2+]CCCNc1cc[nH+]c2c(C)cc(Cl)cc12 ZINC000222679919 327935064 /nfs/dbraw/zinc/93/50/64/327935064.db2.gz YOBGIEFFTQFEGK-UHFFFAOYSA-N 2 1 263.772 3.218 40 0 CGABMP c1csc(C[NH+]2CC[C@]3(C2)CCC[N@@H+](CC2CC2)C3)c1 ZINC000096046932 185073387 /nfs/dbraw/zinc/07/33/87/185073387.db2.gz WLUVVSQITBYVFW-QGZVFWFLSA-N 2 1 290.476 3.446 40 0 CGABMP c1csc(C[NH+]2CC[C@]3(C2)CCC[N@H+](CC2CC2)C3)c1 ZINC000096046932 185073388 /nfs/dbraw/zinc/07/33/88/185073388.db2.gz WLUVVSQITBYVFW-QGZVFWFLSA-N 2 1 290.476 3.446 40 0 CGABMP c1csc(C[N@H+]2CC[C@]3(C2)CCC[NH+](CC2CC2)C3)c1 ZINC000096046932 185073389 /nfs/dbraw/zinc/07/33/89/185073389.db2.gz WLUVVSQITBYVFW-QGZVFWFLSA-N 2 1 290.476 3.446 40 0 CGABMP c1csc(C[N@@H+]2CC[C@]3(C2)CCC[NH+](CC2CC2)C3)c1 ZINC000096046932 185073391 /nfs/dbraw/zinc/07/33/91/185073391.db2.gz WLUVVSQITBYVFW-QGZVFWFLSA-N 2 1 290.476 3.446 40 0 CGABMP Cc1ccccc1C[NH+]1CCC([NH+]2CCCCC2)CC1 ZINC000004904188 170039263 /nfs/dbraw/zinc/03/92/63/170039263.db2.gz IGYFAJNYPQSNLD-UHFFFAOYSA-N 2 1 272.436 3.445 40 0 CGABMP CC(C)Oc1ccc(C[NH2+][C@H]2C[C@H](C)[N@@H+](C)C[C@@H]2C)cc1 ZINC000013804041 368667431 /nfs/dbraw/zinc/66/74/31/368667431.db2.gz HRLJEQMOQMTHFP-MPGHIAIKSA-N 2 1 290.451 3.292 40 0 CGABMP Cc1ccc(C[NH+]2CCC3(CCCC[N@H+]3C)CC2)o1 ZINC000096051195 185074929 /nfs/dbraw/zinc/07/49/29/185074929.db2.gz HSZVJMCNXAKYRO-UHFFFAOYSA-N 2 1 262.397 3.038 40 0 CGABMP Cc1ccc(C[NH+]2CCC3(CCCC[N@@H+]3C)CC2)o1 ZINC000096051195 185074930 /nfs/dbraw/zinc/07/49/30/185074930.db2.gz HSZVJMCNXAKYRO-UHFFFAOYSA-N 2 1 262.397 3.038 40 0 CGABMP C[C@]12CC[N@H+](CCc3ccccc3)[C@H]1CCCCC[NH2+]2 ZINC000019713418 344890812 /nfs/dbraw/zinc/89/08/12/344890812.db2.gz FUNSLVDUTBVVMU-ROUUACIJSA-N 2 1 272.436 3.226 40 0 CGABMP C[C@]12CC[N@@H+](CCc3ccccc3)[C@H]1CCCCC[NH2+]2 ZINC000019713418 344890814 /nfs/dbraw/zinc/89/08/14/344890814.db2.gz FUNSLVDUTBVVMU-ROUUACIJSA-N 2 1 272.436 3.226 40 0 CGABMP Cc1[nH+]c([C@@H]2CCC[N@H+](CC3CC3)C2)c2ccccn12 ZINC000019240660 368745446 /nfs/dbraw/zinc/74/54/46/368745446.db2.gz WAAFCTXTENMGPJ-OAHLLOKOSA-N 2 1 269.392 3.232 40 0 CGABMP Cc1[nH+]c([C@@H]2CCC[N@@H+](CC3CC3)C2)c2ccccn12 ZINC000019240660 368745449 /nfs/dbraw/zinc/74/54/49/368745449.db2.gz WAAFCTXTENMGPJ-OAHLLOKOSA-N 2 1 269.392 3.232 40 0 CGABMP CC[NH+](CC)CC[C@H]1Cn2cccc2C[N@H+](C2CCC2)C1 ZINC000585095565 346724249 /nfs/dbraw/zinc/72/42/49/346724249.db2.gz XRRJAMGSSWTPPT-INIZCTEOSA-N 2 1 289.467 3.204 40 0 CGABMP C[NH2+][C@H]1CC[C@H]([N@@H+](Cc2ccccc2)C2CC2)CC1 ZINC000100178677 370272583 /nfs/dbraw/zinc/27/25/83/370272583.db2.gz ZXRJVNBQEQUKFE-IYBDPMFKSA-N 2 1 258.409 3.182 40 0 CGABMP C[NH2+][C@H]1CC[C@H]([N@@H+](Cc2ccccc2)C(C)C)CC1 ZINC000100178689 370274204 /nfs/dbraw/zinc/27/42/04/370274204.db2.gz ZOWAXMQYBHXRNC-CALCHBBNSA-N 2 1 260.425 3.428 40 0 CGABMP CC(C)Oc1ccc(C[NH2+][C@H]2C[C@@H](C)[N@@H+](C)C[C@H]2C)cc1 ZINC000005275405 170082180 /nfs/dbraw/zinc/08/21/80/170082180.db2.gz HRLJEQMOQMTHFP-RKVPGOIHSA-N 2 1 290.451 3.292 40 0 CGABMP Cc1[nH+]ccn1-c1cccc([C@H]2CCC[N@@H+](C(C)C)C2)n1 ZINC000072355679 176375202 /nfs/dbraw/zinc/37/52/02/176375202.db2.gz CORGABVMUKPWLO-HNNXBMFYSA-N 2 1 284.407 3.164 40 0 CGABMP Cc1[nH+]ccn1-c1cccc([C@H]2CCC[N@H+](C(C)C)C2)n1 ZINC000072355679 176375203 /nfs/dbraw/zinc/37/52/03/176375203.db2.gz CORGABVMUKPWLO-HNNXBMFYSA-N 2 1 284.407 3.164 40 0 CGABMP c1ccc(C(c2ccccc2)[N@H+]2CCC[NH2+]CC2)cc1 ZINC000022029150 397605608 /nfs/dbraw/zinc/60/56/08/397605608.db2.gz HEDLHDOJKVFHFG-UHFFFAOYSA-N 2 1 266.388 3.071 40 0 CGABMP c1ccc(C(c2ccccc2)[N@@H+]2CCC[NH2+]CC2)cc1 ZINC000022029150 397605610 /nfs/dbraw/zinc/60/56/10/397605610.db2.gz HEDLHDOJKVFHFG-UHFFFAOYSA-N 2 1 266.388 3.071 40 0 CGABMP c1ccc(CCNc2cc[nH+]c(C3CC[NH2+]CC3)c2)cc1 ZINC000072364921 176379856 /nfs/dbraw/zinc/37/98/56/176379856.db2.gz HJSYAQQPMJSOGX-UHFFFAOYSA-N 2 1 281.403 3.203 40 0 CGABMP C[N@@H+]1CCCCC12CC[NH+](Cc1cccs1)CC2 ZINC000096051190 185075048 /nfs/dbraw/zinc/07/50/48/185075048.db2.gz SKOUBDOEQNSSIJ-UHFFFAOYSA-N 2 1 264.438 3.198 40 0 CGABMP C[N@H+]1CCCCC12CC[NH+](Cc1cccs1)CC2 ZINC000096051190 185075049 /nfs/dbraw/zinc/07/50/49/185075049.db2.gz SKOUBDOEQNSSIJ-UHFFFAOYSA-N 2 1 264.438 3.198 40 0 CGABMP Cc1c[nH]c([C@H]2CCC[N@@H+](Cc3ccsc3)C2)n1 ZINC000257330723 377795143 /nfs/dbraw/zinc/79/51/43/377795143.db2.gz XPPWJNYWVFTHQZ-ZDUSSCGKSA-N 2 1 261.394 3.159 40 0 CGABMP C[C@@H](CCC[NH3+])Nc1cc[nH+]c2cc(Cl)ccc12 ZINC000006020572 170169229 /nfs/dbraw/zinc/16/92/29/170169229.db2.gz GYEDIFVVTRKXHP-JTQLQIEISA-N 2 1 263.772 3.428 40 0 in-vitro CGABMP c1cncc(CNc2cccc(C[C@@H]3CCC[NH2+]CC3)[nH+]2)c1 ZINC000072364737 176380197 /nfs/dbraw/zinc/38/01/97/176380197.db2.gz JRKPLCYIBPSUBI-OAHLLOKOSA-N 2 1 296.418 3.021 40 0 CGABMP c1ccc([C@H]2CC[NH2+][C@@H]3CCCC[N@H+](CC4CC4)[C@H]23)cc1 ZINC000019373930 368750739 /nfs/dbraw/zinc/75/07/39/368750739.db2.gz XTVNLFQGNZJUNO-GUDVDZBRSA-N 2 1 284.447 3.397 40 0 CGABMP [NH3+]CCCCC[N@@H+](Cc1ccco1)C1CCCC1 ZINC000096523833 295228097 /nfs/dbraw/zinc/22/80/97/295228097.db2.gz ZCLYWGICKHSKHB-UHFFFAOYSA-N 2 1 250.386 3.153 40 0 CGABMP c1csc(C[NH+]2CC[C@@]3(C2)CCC[N@@H+](CC2CC2)C3)c1 ZINC000096046931 185073193 /nfs/dbraw/zinc/07/31/93/185073193.db2.gz WLUVVSQITBYVFW-KRWDZBQOSA-N 2 1 290.476 3.446 40 0 CGABMP c1csc(C[NH+]2CC[C@@]3(C2)CCC[N@H+](CC2CC2)C3)c1 ZINC000096046931 185073194 /nfs/dbraw/zinc/07/31/94/185073194.db2.gz WLUVVSQITBYVFW-KRWDZBQOSA-N 2 1 290.476 3.446 40 0 CGABMP c1csc(C[N@H+]2CC[C@@]3(C2)CCC[NH+](CC2CC2)C3)c1 ZINC000096046931 185073195 /nfs/dbraw/zinc/07/31/95/185073195.db2.gz WLUVVSQITBYVFW-KRWDZBQOSA-N 2 1 290.476 3.446 40 0 CGABMP c1csc(C[N@@H+]2CC[C@@]3(C2)CCC[NH+](CC2CC2)C3)c1 ZINC000096046931 185073196 /nfs/dbraw/zinc/07/31/96/185073196.db2.gz WLUVVSQITBYVFW-KRWDZBQOSA-N 2 1 290.476 3.446 40 0 CGABMP [NH3+]C1C[C@@H](c2ccccc2)[NH2+][C@H](c2ccccc2)C1 ZINC000001719795 368435933 /nfs/dbraw/zinc/43/59/33/368435933.db2.gz QJXPNWHACFMWAI-IRXDYDNUSA-N 2 1 252.361 3.180 40 0 CGABMP C[NH+](C)CCC[NH2+]Cc1ccc(-c2ccccc2)cc1 ZINC000057370945 369536689 /nfs/dbraw/zinc/53/66/89/369536689.db2.gz CIWVHRHUSGPMSQ-UHFFFAOYSA-N 2 1 268.404 3.395 40 0 CGABMP C[N@H+](Cc1ccccn1)[C@@H]1CCC[C@@H]2C[NH+](CC3CC3)C[C@@H]21 ZINC000096183059 370207414 /nfs/dbraw/zinc/20/74/14/370207414.db2.gz WDQYGYKLAFGFEI-NZSAHSFTSA-N 2 1 299.462 3.024 40 0 CGABMP C[N@@H+](Cc1ccccn1)[C@@H]1CCC[C@@H]2C[NH+](CC3CC3)C[C@@H]21 ZINC000096183059 370207418 /nfs/dbraw/zinc/20/74/18/370207418.db2.gz WDQYGYKLAFGFEI-NZSAHSFTSA-N 2 1 299.462 3.024 40 0 CGABMP C[NH+](Cc1ccccn1)[C@@H]1CCC[C@@H]2C[N@H+](CC3CC3)C[C@@H]21 ZINC000096183059 370207422 /nfs/dbraw/zinc/20/74/22/370207422.db2.gz WDQYGYKLAFGFEI-NZSAHSFTSA-N 2 1 299.462 3.024 40 0 CGABMP C[NH+](Cc1ccccn1)[C@@H]1CCC[C@@H]2C[N@@H+](CC3CC3)C[C@@H]21 ZINC000096183059 370207427 /nfs/dbraw/zinc/20/74/27/370207427.db2.gz WDQYGYKLAFGFEI-NZSAHSFTSA-N 2 1 299.462 3.024 40 0 CGABMP C[N@@H+]1[C@H](c2ccccc2)C[C@]2(C)[NH2+]CCCCC[C@H]12 ZINC000257312298 190031663 /nfs/dbraw/zinc/03/16/63/190031663.db2.gz UNGJZLCSSKWECX-ULQDDVLXSA-N 2 1 258.409 3.354 40 0 CGABMP C[N@H+]1[C@H](c2ccccc2)C[C@]2(C)[NH2+]CCCCC[C@H]12 ZINC000257312298 190031664 /nfs/dbraw/zinc/03/16/64/190031664.db2.gz UNGJZLCSSKWECX-ULQDDVLXSA-N 2 1 258.409 3.354 40 0 CGABMP C[N@@H+](Cc1ccco1)[C@@H]1CCC12CC[NH+](CC1CC1)CC2 ZINC000096051596 185074006 /nfs/dbraw/zinc/07/40/06/185074006.db2.gz DRFLTEJMDZAGRR-QGZVFWFLSA-N 2 1 288.435 3.366 40 0 CGABMP C[NH2+][C@@H]1CCCC[C@H]1[N@H+](Cc1ccccc1)C(C)C ZINC000100449927 530042605 /nfs/dbraw/zinc/04/26/05/530042605.db2.gz JDKQBFSTIDIKID-IAGOWNOFSA-N 2 1 260.425 3.428 40 0 CGABMP C[NH2+][C@@H]1CCCC[C@H]1[N@@H+](Cc1ccccc1)C(C)C ZINC000100449927 530042606 /nfs/dbraw/zinc/04/26/06/530042606.db2.gz JDKQBFSTIDIKID-IAGOWNOFSA-N 2 1 260.425 3.428 40 0 CGABMP C[NH2+]CCC[NH2+]Cc1ccc(-c2cccc(Cl)c2)o1 ZINC000008377158 170333625 /nfs/dbraw/zinc/33/36/25/170333625.db2.gz OTIGYDHSSVXRSL-UHFFFAOYSA-N 2 1 278.783 3.299 40 0 CGABMP c1c[nH+]c(NC2CCCC2)c(CC[C@@H]2CCC[NH2+]2)c1 ZINC000072386465 176391684 /nfs/dbraw/zinc/39/16/84/176391684.db2.gz UUUXEGDJESAYKZ-AWEZNQCLSA-N 2 1 259.397 3.121 40 0 CGABMP Cc1cc(N2CC[NH2+]CC2)c2c(Cl)cc(Cl)cc2[nH+]1 ZINC000068136522 392163190 /nfs/dbraw/zinc/16/31/90/392163190.db2.gz MEICSZKTAZDSKN-UHFFFAOYSA-N 2 1 296.201 3.260 40 0 CGABMP C[N@@H+]1CCCCC12CC[NH+](Cc1ccsc1)CC2 ZINC000096051192 185074830 /nfs/dbraw/zinc/07/48/30/185074830.db2.gz WPPAXKJENHRUGM-UHFFFAOYSA-N 2 1 264.438 3.198 40 0 CGABMP C[N@H+]1CCCCC12CC[NH+](Cc1ccsc1)CC2 ZINC000096051192 185074831 /nfs/dbraw/zinc/07/48/31/185074831.db2.gz WPPAXKJENHRUGM-UHFFFAOYSA-N 2 1 264.438 3.198 40 0 CGABMP C[N@H+]1[C@@H]2CCCC[C@@H]3[NH2+][C@@H](C[C@@]32C)[C@@H]1Cc1ccccc1 ZINC000257280484 290316623 /nfs/dbraw/zinc/31/66/23/290316623.db2.gz OLBMUNVNIUFADC-FKSLSLAPSA-N 2 1 284.447 3.223 40 0 CGABMP C[N@@H+]1[C@@H]2CCCC[C@@H]3[NH2+][C@@H](C[C@@]32C)[C@@H]1Cc1ccccc1 ZINC000257280484 290316626 /nfs/dbraw/zinc/31/66/26/290316626.db2.gz OLBMUNVNIUFADC-FKSLSLAPSA-N 2 1 284.447 3.223 40 0 CGABMP NC(=[NH2+])CC[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000026898006 368866351 /nfs/dbraw/zinc/86/63/51/368866351.db2.gz BVLGQTLZRPSFMG-UHFFFAOYSA-N 2 1 267.376 3.015 40 0 CGABMP CC1CCC2(CC1)CC[NH+](CCC[NH+](C)C)CC2 ZINC000001698933 391913429 /nfs/dbraw/zinc/91/34/29/391913429.db2.gz FMMRMWJPNUTOMH-UHFFFAOYSA-N 2 1 252.446 3.230 40 0 CGABMP