smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]1C[NH+]=C(Nc2ccc(NC3=[NH+]C[C@H](C)S3)cc2)S1 ZINC000017241948 337352050 /nfs/dbraw/zinc/35/20/50/337352050.db2.gz ZREQRVRTOGQDSB-AOOOYVTPSA-N 2 2 306.460 3.111 50 30 DGEALP C=C(C)C[NH+]1CCC([NH2+][C@@H]2CCCc3nc(C)sc32)CC1 ZINC000095422058 431925613 /nfs/dbraw/zinc/92/56/13/431925613.db2.gz CHBUEWQDHJEXTG-MRXNPFEDSA-N 2 2 305.491 3.459 50 30 DGEALP C=C[C@@H]1C[NH+]2CC[C@H]1C[C@H]2[C@H]([NH3+])c1ccnc2ccc(OC)cc21 ZINC000252448032 257214940 /nfs/dbraw/zinc/21/49/40/257214940.db2.gz RIEKOKLABHBCGI-BBNYVJOESA-N 2 2 323.440 3.140 50 30 DGEALP [NH2+]=C(NC[C@H](c1ccco1)[NH+]1CCCCC1)Nc1ccccc1 ZINC000057752077 526813324 /nfs/dbraw/zinc/81/33/24/526813324.db2.gz PXRPQJXZZFCZHN-MRXNPFEDSA-N 2 2 312.417 3.043 50 30 DGEALP Fc1ccc(C[NH+]=C2Nc3ccccc3NC23CC[NH2+]CC3)cc1 ZINC000032918745 431801743 /nfs/dbraw/zinc/80/17/43/431801743.db2.gz RWFIDHLHJQGQAC-UHFFFAOYSA-N 2 2 324.403 3.384 50 30 DGEALP C=CCn1cc(C[NH2+][C@@H](Cn2cc[nH+]c2)c2ccccc2)c(C)n1 ZINC000055183433 431978712 /nfs/dbraw/zinc/97/87/12/431978712.db2.gz JLWLJQVJZXTMAB-IBGZPJMESA-N 2 2 321.428 3.105 50 30 DGEALP C=C(Br)C[NH+]1CCC(Nc2cccc(C)[nH+]2)CC1 ZINC000096483346 431952899 /nfs/dbraw/zinc/95/28/99/431952899.db2.gz HSPJORZTKDNQFO-UHFFFAOYSA-N 2 2 310.239 3.175 50 30 DGEALP CC[C@H]([NH2+]CCC1CC[NH+](C)CC1)c1cccc(C#N)c1O ZINC000888099066 618625728 /nfs/dbraw/zinc/62/57/28/618625728.db2.gz UXNKMMPIPYIQTH-KRWDZBQOSA-N 2 2 301.434 3.036 50 30 DGEALP C=C(C)C[NH+]1CCC([NH2+][C@H](C)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000096477252 431953341 /nfs/dbraw/zinc/95/33/41/431953341.db2.gz IUEGMKJBBSWVPH-CQSZACIVSA-N 2 2 303.406 3.286 50 30 DGEALP CC[C@@H]([NH2+]CCC1CC[NH+](C)CC1)c1cccc(C#N)c1O ZINC000888099067 618625777 /nfs/dbraw/zinc/62/57/77/618625777.db2.gz UXNKMMPIPYIQTH-QGZVFWFLSA-N 2 2 301.434 3.036 50 30 DGEALP C=C(C)[C@@H]1CC=C(C[NH+](CCC[NH+](C)C)CCC[NH+](C)C)CC1 ZINC000004021937 181063155 /nfs/dbraw/zinc/06/31/55/181063155.db2.gz LQXJSGDFIIIKKO-HXUWFJFHSA-N 3 2 321.553 3.494 50 30 DGEALP C[C@@H]1C[N@H+](Cc2ccccc2)CC[C@@H]1[NH+](C)Cc1ccc(C#N)o1 ZINC000093318817 193232441 /nfs/dbraw/zinc/23/24/41/193232441.db2.gz BBKRPTYKAMVLCT-UZLBHIALSA-N 2 2 323.440 3.494 50 30 DGEALP C[C@@H]1C[N@@H+](Cc2ccccc2)CC[C@@H]1[NH+](C)Cc1ccc(C#N)o1 ZINC000093318817 193232443 /nfs/dbraw/zinc/23/24/43/193232443.db2.gz BBKRPTYKAMVLCT-UZLBHIALSA-N 2 2 323.440 3.494 50 30 DGEALP C[C@@H]1C[NH+](Cc2ccccc2)CC[C@@H]1[N@H+](C)Cc1ccc(C#N)o1 ZINC000093318817 193232444 /nfs/dbraw/zinc/23/24/44/193232444.db2.gz BBKRPTYKAMVLCT-UZLBHIALSA-N 2 2 323.440 3.494 50 30 DGEALP C[C@@H]1C[NH+](Cc2ccccc2)CC[C@@H]1[N@@H+](C)Cc1ccc(C#N)o1 ZINC000093318817 193232446 /nfs/dbraw/zinc/23/24/46/193232446.db2.gz BBKRPTYKAMVLCT-UZLBHIALSA-N 2 2 323.440 3.494 50 30 DGEALP C[C@H]1C[N@H+](Cc2ccccc2)CC[C@@H]1[NH+](C)Cc1ccc(C#N)o1 ZINC000093318818 193232153 /nfs/dbraw/zinc/23/21/53/193232153.db2.gz BBKRPTYKAMVLCT-JXFKEZNVSA-N 2 2 323.440 3.494 50 30 DGEALP C[C@H]1C[N@@H+](Cc2ccccc2)CC[C@@H]1[NH+](C)Cc1ccc(C#N)o1 ZINC000093318818 193232155 /nfs/dbraw/zinc/23/21/55/193232155.db2.gz BBKRPTYKAMVLCT-JXFKEZNVSA-N 2 2 323.440 3.494 50 30 DGEALP C[C@H]1C[NH+](Cc2ccccc2)CC[C@@H]1[N@H+](C)Cc1ccc(C#N)o1 ZINC000093318818 193232157 /nfs/dbraw/zinc/23/21/57/193232157.db2.gz BBKRPTYKAMVLCT-JXFKEZNVSA-N 2 2 323.440 3.494 50 30 DGEALP C[C@H]1C[NH+](Cc2ccccc2)CC[C@@H]1[N@@H+](C)Cc1ccc(C#N)o1 ZINC000093318818 193232158 /nfs/dbraw/zinc/23/21/58/193232158.db2.gz BBKRPTYKAMVLCT-JXFKEZNVSA-N 2 2 323.440 3.494 50 30 DGEALP N#Cc1cccc(C[NH2+]Cc2ccccc2Cn2cc[nH+]c2)c1 ZINC000030651631 431745721 /nfs/dbraw/zinc/74/57/21/431745721.db2.gz RCIZBJSJBSWAPF-UHFFFAOYSA-N 2 2 302.381 3.093 50 30 DGEALP C=C(C)C[NH+]1CCC([NH2+][C@H](C)c2ccc(OC)cc2OC)CC1 ZINC000095967765 431928748 /nfs/dbraw/zinc/92/87/48/431928748.db2.gz BUUGWSYYZCXXRA-OAHLLOKOSA-N 2 2 318.461 3.395 50 30 DGEALP C=C(C)C[NH+]1CCC([NH2+][C@@H](C)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000096477250 431952941 /nfs/dbraw/zinc/95/29/41/431952941.db2.gz IUEGMKJBBSWVPH-AWEZNQCLSA-N 2 2 303.406 3.286 50 30 DGEALP CCCCCCCCNC(=[NH2+])NCCc1[nH+]ccn1C(F)F ZINC000100841781 431983194 /nfs/dbraw/zinc/98/31/94/431983194.db2.gz WFULBINURBRRPA-UHFFFAOYSA-N 2 2 315.412 3.086 50 30 DGEALP CN(C)/C=[NH+]/c1sc2c(c1C#N)CC[N@@H+](Cc1ccccc1)C2 ZINC000100125746 431981187 /nfs/dbraw/zinc/98/11/87/431981187.db2.gz RUBBMRULCUDNQP-DEDYPNTBSA-N 2 2 324.453 3.399 50 30 DGEALP CN(C)/C=[NH+]/c1sc2c(c1C#N)CC[N@H+](Cc1ccccc1)C2 ZINC000100125746 431981189 /nfs/dbraw/zinc/98/11/89/431981189.db2.gz RUBBMRULCUDNQP-DEDYPNTBSA-N 2 2 324.453 3.399 50 30 DGEALP C[N@H+]1C[C@H]2CC[C@H](C[NH+]2Cc2ccc(-c3ccccc3C#N)o2)C1 ZINC000092078382 193154111 /nfs/dbraw/zinc/15/41/11/193154111.db2.gz YQUXYBCBFFXNMK-DOTOQJQBSA-N 2 2 321.424 3.344 50 30 DGEALP C[N@@H+]1C[C@H]2CC[C@H](C[NH+]2Cc2ccc(-c3ccccc3C#N)o2)C1 ZINC000092078382 193154113 /nfs/dbraw/zinc/15/41/13/193154113.db2.gz YQUXYBCBFFXNMK-DOTOQJQBSA-N 2 2 321.424 3.344 50 30 DGEALP C[NH+]1C[C@H]2CC[C@H](C[N@H+]2Cc2ccc(-c3ccccc3C#N)o2)C1 ZINC000092078382 193154115 /nfs/dbraw/zinc/15/41/15/193154115.db2.gz YQUXYBCBFFXNMK-DOTOQJQBSA-N 2 2 321.424 3.344 50 30 DGEALP C[NH+]1C[C@H]2CC[C@H](C[N@@H+]2Cc2ccc(-c3ccccc3C#N)o2)C1 ZINC000092078382 193154117 /nfs/dbraw/zinc/15/41/17/193154117.db2.gz YQUXYBCBFFXNMK-DOTOQJQBSA-N 2 2 321.424 3.344 50 30 DGEALP CCn1cc(C[N@@H+]2CCC[C@@H](C[NH+]3CCCCC3)C2)cc1C#N ZINC000077319377 431582047 /nfs/dbraw/zinc/58/20/47/431582047.db2.gz WGPPIEWRYYYXPE-KRWDZBQOSA-N 2 2 314.477 3.078 50 30 DGEALP CCn1cc(C[N@H+]2CCC[C@@H](C[NH+]3CCCCC3)C2)cc1C#N ZINC000077319377 431582058 /nfs/dbraw/zinc/58/20/58/431582058.db2.gz WGPPIEWRYYYXPE-KRWDZBQOSA-N 2 2 314.477 3.078 50 30 DGEALP N#Cc1cccc(C[NH2+]CCc2[nH+]ccn2Cc2ccccc2)c1 ZINC000030664517 431743739 /nfs/dbraw/zinc/74/37/39/431743739.db2.gz XGHGZCCEQPIDMV-UHFFFAOYSA-N 2 2 316.408 3.135 50 30 DGEALP Cc1c[nH+]cc(NC2CC[NH+](Cc3ccc(C#N)cc3)CC2)c1 ZINC000183190772 432267636 /nfs/dbraw/zinc/26/76/36/432267636.db2.gz LHELKKUHYHMSFM-UHFFFAOYSA-N 2 2 306.413 3.338 50 30 DGEALP C=CCn1cc(C[NH2+][C@H](Cn2cc[nH+]c2)c2ccccc2)c(C)n1 ZINC000055183434 431978556 /nfs/dbraw/zinc/97/85/56/431978556.db2.gz JLWLJQVJZXTMAB-LJQANCHMSA-N 2 2 321.428 3.105 50 30 DGEALP C[C@H]1C[NH+]=C(Nc2ccc(NC3=[NH+]C[C@H](C)S3)cc2)S1 ZINC000016609637 333206839 /nfs/dbraw/zinc/20/68/39/333206839.db2.gz ZREQRVRTOGQDSB-UWVGGRQHSA-N 2 2 306.460 3.111 50 30 DGEALP N#Cc1cccc(CN(c2cccc[nH+]2)[C@H]2CC[C@H]([NH3+])CC2)c1 ZINC000585116635 1095009842 /nfs/dbraw/zinc/00/98/42/1095009842.db2.gz CZAZXYOVWNNDKL-IYARVYRRSA-N 2 2 306.413 3.230 50 30 DGEALP C=C(C)[C@H]1CC=C(C[NH+](CCC[NH+](C)C)CCC[NH+](C)C)CC1 ZINC000002498324 431253626 /nfs/dbraw/zinc/25/36/26/431253626.db2.gz LQXJSGDFIIIKKO-FQEVSTJZSA-N 3 2 321.553 3.494 50 30 DGEALP C=CC[NH+]1CCC([NH2+]Cc2ccc(OC)c(OC)c2Cl)CC1 ZINC000071885901 431307524 /nfs/dbraw/zinc/30/75/24/431307524.db2.gz NTWRAENCOJLRQO-UHFFFAOYSA-N 2 2 324.852 3.097 50 30 DGEALP N#Cc1cccc(C[NH2+]C2CC[NH+](Cc3ccccc3F)CC2)c1 ZINC000048750895 431932139 /nfs/dbraw/zinc/93/21/39/431932139.db2.gz HRRFREBPBHRWRX-UHFFFAOYSA-N 2 2 323.415 3.452 50 30 DGEALP [NH2+]=C1NC(=[NH+]c2ccc(N3CCCCC3)cc2)c2ccccc21 ZINC000005687954 181272804 /nfs/dbraw/zinc/27/28/04/181272804.db2.gz NKNLYXNEAGUSFZ-UHFFFAOYSA-N 2 2 304.397 3.474 50 30 DGEALP C[C@@H]1C[N@H+](Cc2ccccc2)CC[C@H]1[NH+](C)Cc1ccc(C#N)o1 ZINC000239591440 257259784 /nfs/dbraw/zinc/25/97/84/257259784.db2.gz BBKRPTYKAMVLCT-OXQOHEQNSA-N 2 2 323.440 3.494 50 30 DGEALP C[C@@H]1C[N@@H+](Cc2ccccc2)CC[C@H]1[NH+](C)Cc1ccc(C#N)o1 ZINC000239591440 257259785 /nfs/dbraw/zinc/25/97/85/257259785.db2.gz BBKRPTYKAMVLCT-OXQOHEQNSA-N 2 2 323.440 3.494 50 30 DGEALP C[C@@H]1C[NH+](Cc2ccccc2)CC[C@H]1[N@H+](C)Cc1ccc(C#N)o1 ZINC000239591440 257259787 /nfs/dbraw/zinc/25/97/87/257259787.db2.gz BBKRPTYKAMVLCT-OXQOHEQNSA-N 2 2 323.440 3.494 50 30 DGEALP C[C@@H]1C[NH+](Cc2ccccc2)CC[C@H]1[N@@H+](C)Cc1ccc(C#N)o1 ZINC000239591440 257259788 /nfs/dbraw/zinc/25/97/88/257259788.db2.gz BBKRPTYKAMVLCT-OXQOHEQNSA-N 2 2 323.440 3.494 50 30 DGEALP N#Cc1cccc(C[NH2+]CC2([NH+]3CCSCC3)CCCC2)c1 ZINC000030914557 431751400 /nfs/dbraw/zinc/75/14/00/431751400.db2.gz YGPYAXALTNWRTE-UHFFFAOYSA-N 2 2 315.486 3.009 50 30 DGEALP C=C(C)C[NH+]1CCC([NH2+][C@@H](C)c2ccc(OC)cc2OC)CC1 ZINC000095967764 431929438 /nfs/dbraw/zinc/92/94/38/431929438.db2.gz BUUGWSYYZCXXRA-HNNXBMFYSA-N 2 2 318.461 3.395 50 30 DGEALP N#Cc1ccc(F)c(C[N@@H+]2CC[C@@H](CNc3cccc[nH+]3)C2)c1 ZINC000065463779 184349309 /nfs/dbraw/zinc/34/93/09/184349309.db2.gz FQJIOKGEPJVKFD-HNNXBMFYSA-N 2 2 310.376 3.026 50 30 DGEALP N#Cc1ccc(F)c(C[N@H+]2CC[C@@H](CNc3cccc[nH+]3)C2)c1 ZINC000065463779 184349310 /nfs/dbraw/zinc/34/93/10/184349310.db2.gz FQJIOKGEPJVKFD-HNNXBMFYSA-N 2 2 310.376 3.026 50 30 DGEALP N#Cc1cccc(C[NH2+]C2CC[NH+](Cc3ccc(F)cc3)CC2)c1 ZINC000048749514 431931544 /nfs/dbraw/zinc/93/15/44/431931544.db2.gz GYTNZGAJSSOZFS-UHFFFAOYSA-N 2 2 323.415 3.452 50 30 DGEALP C[C@H]1C[N@H+](Cc2ccccc2)CC[C@H]1[NH+](C)Cc1ccc(C#N)o1 ZINC000108488390 431145838 /nfs/dbraw/zinc/14/58/38/431145838.db2.gz BBKRPTYKAMVLCT-OXJNMPFZSA-N 2 2 323.440 3.494 50 30 DGEALP C[C@H]1C[N@@H+](Cc2ccccc2)CC[C@H]1[NH+](C)Cc1ccc(C#N)o1 ZINC000108488390 431145841 /nfs/dbraw/zinc/14/58/41/431145841.db2.gz BBKRPTYKAMVLCT-OXJNMPFZSA-N 2 2 323.440 3.494 50 30 DGEALP C[C@H]1C[NH+](Cc2ccccc2)CC[C@H]1[N@H+](C)Cc1ccc(C#N)o1 ZINC000108488390 431145846 /nfs/dbraw/zinc/14/58/46/431145846.db2.gz BBKRPTYKAMVLCT-OXJNMPFZSA-N 2 2 323.440 3.494 50 30 DGEALP C[C@H]1C[NH+](Cc2ccccc2)CC[C@H]1[N@@H+](C)Cc1ccc(C#N)o1 ZINC000108488390 431145850 /nfs/dbraw/zinc/14/58/50/431145850.db2.gz BBKRPTYKAMVLCT-OXJNMPFZSA-N 2 2 323.440 3.494 50 30 DGEALP N#Cc1cccc(C[NH2+]C[C@@H](c2ccccc2)[NH+]2CCCC2)c1 ZINC000048333691 431923661 /nfs/dbraw/zinc/92/36/61/431923661.db2.gz NLAWAGAXNATGME-FQEVSTJZSA-N 2 2 305.425 3.485 50 30 DGEALP N#Cc1ccc(C[NH2+]C2CC[NH+](Cc3ccc(F)cc3)CC2)cc1 ZINC000048749519 431931437 /nfs/dbraw/zinc/93/14/37/431931437.db2.gz TXVASMKYMNSQIA-UHFFFAOYSA-N 2 2 323.415 3.452 50 30 DGEALP CCn1cc(C[N@@H+]2CCC[C@H](C[NH+]3CCCCC3)C2)cc1C#N ZINC000077319373 431581829 /nfs/dbraw/zinc/58/18/29/431581829.db2.gz WGPPIEWRYYYXPE-QGZVFWFLSA-N 2 2 314.477 3.078 50 30 DGEALP CCn1cc(C[N@H+]2CCC[C@H](C[NH+]3CCCCC3)C2)cc1C#N ZINC000077319373 431581836 /nfs/dbraw/zinc/58/18/36/431581836.db2.gz WGPPIEWRYYYXPE-QGZVFWFLSA-N 2 2 314.477 3.078 50 30 DGEALP N#CCCCOc1cccc(C[NH2+]C[C@H]2CCCn3cc[nH+]c32)c1 ZINC000089780701 431879195 /nfs/dbraw/zinc/87/91/95/431879195.db2.gz SYVZHVCACLHNFS-QGZVFWFLSA-N 2 2 324.428 3.233 50 30 DGEALP N#Cc1ccc(F)c(C[N@@H+]2CC[C@H](CNc3cccc[nH+]3)C2)c1 ZINC000065463783 184349263 /nfs/dbraw/zinc/34/92/63/184349263.db2.gz FQJIOKGEPJVKFD-OAHLLOKOSA-N 2 2 310.376 3.026 50 30 DGEALP N#Cc1ccc(F)c(C[N@H+]2CC[C@H](CNc3cccc[nH+]3)C2)c1 ZINC000065463783 184349265 /nfs/dbraw/zinc/34/92/65/184349265.db2.gz FQJIOKGEPJVKFD-OAHLLOKOSA-N 2 2 310.376 3.026 50 30 DGEALP C[C@@H]1C[NH+]=C(Nc2ccc(NC3=[NH+]C[C@@H](C)S3)cc2)S1 ZINC000016609631 333206790 /nfs/dbraw/zinc/20/67/90/333206790.db2.gz ZREQRVRTOGQDSB-NXEZZACHSA-N 2 2 306.460 3.111 50 30 DGEALP [NH2+]=C(NC[C@@H](c1ccco1)[NH+]1CCCCC1)Nc1ccccc1 ZINC000057752072 526813287 /nfs/dbraw/zinc/81/32/87/526813287.db2.gz PXRPQJXZZFCZHN-INIZCTEOSA-N 2 2 312.417 3.043 50 30 DGEALP C=CCc1cc(Cl)ccc1OCCCC[NH2+]CC[NH+](C)C ZINC000020418780 182216103 /nfs/dbraw/zinc/21/61/03/182216103.db2.gz FJOADDUBSIAQNU-UHFFFAOYSA-N 2 2 310.869 3.379 50 30 DGEALP N#Cc1cccc(C[NH2+]C[C@H](c2ccccc2)[NH+]2CCCC2)c1 ZINC000048333690 183646121 /nfs/dbraw/zinc/64/61/21/183646121.db2.gz NLAWAGAXNATGME-HXUWFJFHSA-N 2 2 305.425 3.485 50 30 DGEALP C=CCn1cc(C[N@H+](C)CCC[NH+]2CCCCCC2)c(C)n1 ZINC000055226059 519275904 /nfs/dbraw/zinc/27/59/04/519275904.db2.gz HBBYIZJQQPSHNT-UHFFFAOYSA-N 2 2 304.482 3.075 50 30 DGEALP C=CCn1cc(C[N@@H+](C)CCC[NH+]2CCCCCC2)c(C)n1 ZINC000055226059 519275910 /nfs/dbraw/zinc/27/59/10/519275910.db2.gz HBBYIZJQQPSHNT-UHFFFAOYSA-N 2 2 304.482 3.075 50 30 DGEALP CC(C)(C[NH2+]Cc1cccc(C#N)c1)[N@@H+]1CCc2ccccc2C1 ZINC000045822302 431889838 /nfs/dbraw/zinc/88/98/38/431889838.db2.gz KJJDSAPJOTVWFZ-UHFFFAOYSA-N 2 2 319.452 3.485 50 30 DGEALP CC(C)(C[NH2+]Cc1cccc(C#N)c1)[N@H+]1CCc2ccccc2C1 ZINC000045822302 431889841 /nfs/dbraw/zinc/88/98/41/431889841.db2.gz KJJDSAPJOTVWFZ-UHFFFAOYSA-N 2 2 319.452 3.485 50 30 DGEALP COc1ccc2[nH]c(CC[N@H+](C)Cc3cccc(C#N)c3)[nH+]c2c1 ZINC000215816504 432645567 /nfs/dbraw/zinc/64/55/67/432645567.db2.gz ACOVOUVYJOOMBM-UHFFFAOYSA-N 2 2 320.396 3.118 50 30 DGEALP COc1ccc2[nH]c(CC[N@@H+](C)Cc3cccc(C#N)c3)[nH+]c2c1 ZINC000215816504 432645571 /nfs/dbraw/zinc/64/55/71/432645571.db2.gz ACOVOUVYJOOMBM-UHFFFAOYSA-N 2 2 320.396 3.118 50 30 DGEALP Cc1ccc(C[NH+]=C(Nc2ccccc2)N2CC[NH+](C)CC2)cc1 ZINC000005541076 331491902 /nfs/dbraw/zinc/49/19/02/331491902.db2.gz FHENVOUBMZMQCP-UHFFFAOYSA-N 2 2 322.456 3.020 50 30 DGEALP C=C(C)C[NH+]1CCC([NH2+][C@H]2CCCc3nc(C)sc32)CC1 ZINC000095422059 431925679 /nfs/dbraw/zinc/92/56/79/431925679.db2.gz CHBUEWQDHJEXTG-INIZCTEOSA-N 2 2 305.491 3.459 50 30 DGEALP N#Cc1ccc(CN(c2cccc[nH+]2)[C@H]2CC[C@H]([NH3+])CC2)cc1 ZINC000585116764 1095010735 /nfs/dbraw/zinc/01/07/35/1095010735.db2.gz HRYJNMKVEFDEEN-IYARVYRRSA-N 2 2 306.413 3.230 50 30 DGEALP N#CCCCOc1cccc(C[NH2+]C[C@@H]2CCCn3cc[nH+]c32)c1 ZINC000089780700 431879337 /nfs/dbraw/zinc/87/93/37/431879337.db2.gz SYVZHVCACLHNFS-KRWDZBQOSA-N 2 2 324.428 3.233 50 30 DGEALP N#Cc1ccc(C[NH2+]C2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000048750911 431931951 /nfs/dbraw/zinc/93/19/51/431931951.db2.gz DMYGRSLXEGMLET-UHFFFAOYSA-N 2 2 323.415 3.452 50 30 DGEALP