smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(O)c(C[N@H+]2CCN(C)[C@H](CCO)C2)c1 ZINC000104376724 349715921 /nfs/dbraw/zinc/71/59/21/349715921.db2.gz HVOWAANLFYTRLM-CYBMUJFWSA-N 1 1 280.368 0.899 50 10 CCCAMO COc1ccc(O)c(CN2CC[N@H+](C)[C@H](CCO)C2)c1 ZINC000104376724 349715928 /nfs/dbraw/zinc/71/59/28/349715928.db2.gz HVOWAANLFYTRLM-CYBMUJFWSA-N 1 1 280.368 0.899 50 10 CCCAMO COc1ccc(O)c(CN2CC[N@@H+](C)[C@H](CCO)C2)c1 ZINC000104376724 349715932 /nfs/dbraw/zinc/71/59/32/349715932.db2.gz HVOWAANLFYTRLM-CYBMUJFWSA-N 1 1 280.368 0.899 50 10 CCCAMO O=C(OCCC[NH+]1CCOCC1)c1ccc(O)c(O)c1 ZINC000020790302 171272896 /nfs/dbraw/zinc/27/28/96/171272896.db2.gz MINGGGSIZDLNBS-UHFFFAOYSA-N 1 1 281.308 0.977 50 10 CCCAMO CC[N@H+](Cc1ccc(N(C)C)cc1)C[C@@H](O)CO ZINC000032843129 348140486 /nfs/dbraw/zinc/14/04/86/348140486.db2.gz XBDHDKMJSZSLIU-CQSZACIVSA-N 1 1 252.358 0.928 50 10 CCCAMO CN(C)c1ccc([C@@H](C[NH3+])N2CCN(C)CC2)cc1 ZINC000019796282 282294498 /nfs/dbraw/zinc/29/44/98/282294498.db2.gz QVQJYPNCDDBHAF-OAHLLOKOSA-N 1 1 262.401 1.000 50 10 CCCAMO O=C1NC(=O)C(=CNCCC[NH2+]C2CCCCC2)C(=O)N1 ZINC000019595586 348065568 /nfs/dbraw/zinc/06/55/68/348065568.db2.gz FSVOWBRPTXQNSZ-UHFFFAOYSA-N 1 1 294.355 0.138 50 10 CCCAMO CC(C)(N=NC(C)(C)C1=[NH+]CCN1)C1=NCCN1 ZINC000242548849 389202310 /nfs/dbraw/zinc/20/23/10/389202310.db2.gz LWMFAFLIWMPZSX-UHFFFAOYSA-N 1 1 250.350 0.999 50 10 CCCAMO CN(C)c1ccc([C@H](C[NH3+])N2CCN(C)CC2)cc1 ZINC000019796280 276884978 /nfs/dbraw/zinc/88/49/78/276884978.db2.gz QVQJYPNCDDBHAF-HNNXBMFYSA-N 1 1 262.401 1.000 50 10 CCCAMO COc1ccc(O)c(C[N@H+]2CCN(C)[C@@H](CCO)C2)c1 ZINC000020773789 171272185 /nfs/dbraw/zinc/27/21/85/171272185.db2.gz HVOWAANLFYTRLM-ZDUSSCGKSA-N 1 1 280.368 0.899 50 10 CCCAMO COc1ccc(O)c(CN2CC[N@H+](C)[C@@H](CCO)C2)c1 ZINC000020773789 171272187 /nfs/dbraw/zinc/27/21/87/171272187.db2.gz HVOWAANLFYTRLM-ZDUSSCGKSA-N 1 1 280.368 0.899 50 10 CCCAMO COc1ccc(O)c(CN2CC[N@@H+](C)[C@@H](CCO)C2)c1 ZINC000020773789 171272188 /nfs/dbraw/zinc/27/21/88/171272188.db2.gz HVOWAANLFYTRLM-ZDUSSCGKSA-N 1 1 280.368 0.899 50 10 CCCAMO Cc1ccc(O)c(C[N@@H+]2CCNC(=O)[C@H]2CCO)c1 ZINC000065370384 348711794 /nfs/dbraw/zinc/71/17/94/348711794.db2.gz NJHKNEXSAKKGLE-GFCCVEGCSA-N 1 1 264.325 0.383 50 10 CCCAMO Cc1ccc(O)c(C[N@H+]2CCNC(=O)[C@H]2CCO)c1 ZINC000065370384 348711798 /nfs/dbraw/zinc/71/17/98/348711798.db2.gz NJHKNEXSAKKGLE-GFCCVEGCSA-N 1 1 264.325 0.383 50 10 CCCAMO CCOc1cccc(CN2CC[NH+](CCO)CC2)c1O ZINC000023281405 388803029 /nfs/dbraw/zinc/80/30/29/388803029.db2.gz XQFQYHQWKDPOMI-UHFFFAOYSA-N 1 1 280.368 0.901 50 10 CCCAMO CCCCN1C(=O)NC(=O)C(=CNCCC[NH+](C)C)C1=O ZINC000019950324 348074789 /nfs/dbraw/zinc/07/47/89/348074789.db2.gz XWVCSCUUJUNROC-ZHACJKMWSA-N 1 1 296.371 0.290 50 10 CCCAMO COCC[N@H+](C)CC(=O)NCc1ccc(N(C)C)cc1 ZINC000049236772 388917975 /nfs/dbraw/zinc/91/79/75/388917975.db2.gz BIKRPJMGABOEDV-UHFFFAOYSA-N 1 1 279.384 0.947 50 10 CCCAMO COCC[N@@H+](C)CC(=O)NCc1ccc(N(C)C)cc1 ZINC000049236772 388917977 /nfs/dbraw/zinc/91/79/77/388917977.db2.gz BIKRPJMGABOEDV-UHFFFAOYSA-N 1 1 279.384 0.947 50 10 CCCAMO O[C@]1(C[NH2+]Cc2ccc3c(c2)CCCO3)CNCCOC1 ZINC000077358411 177256844 /nfs/dbraw/zinc/25/68/44/177256844.db2.gz KYPKPYSEJOJHOA-INIZCTEOSA-N 1 1 292.379 0.452 50 10 CCCAMO CN(C(=O)CN1CC[NH+](C)CC1)c1ccc(N)cc1 ZINC000037272041 173083743 /nfs/dbraw/zinc/08/37/43/173083743.db2.gz LBWNQLVDYPNHAV-UHFFFAOYSA-N 1 1 262.357 0.479 50 10 in-vitro CCCAMO CCN1C(=O)/C(=C\N2CC[NH+](C)CC2)SC1=S ZINC000019831714 348070779 /nfs/dbraw/zinc/07/07/79/348070779.db2.gz KBEYYNMHHDIIHQ-CMDGGOBGSA-N 1 1 271.411 0.955 50 10 CCCAMO Cc1ccc(CNC(=O)[C@@H]2CSC[NH2+]2)c(O)c1 ZINC000239667953 352303686 /nfs/dbraw/zinc/30/36/86/352303686.db2.gz BSGWYHBYQHBHJB-JTQLQIEISA-N 1 1 252.339 0.979 50 10 CCCAMO CC[N@H+](Cc1ccc(N(C)C)cc1)C[C@H](O)CO ZINC000032843130 348140425 /nfs/dbraw/zinc/14/04/25/348140425.db2.gz XBDHDKMJSZSLIU-AWEZNQCLSA-N 1 1 252.358 0.928 50 10 CCCAMO Cc1ccc(CNC(=O)[C@H]2CSC[NH2+]2)c(O)c1 ZINC000239667954 352304205 /nfs/dbraw/zinc/30/42/05/352304205.db2.gz BSGWYHBYQHBHJB-SNVBAGLBSA-N 1 1 252.339 0.979 50 10 CCCAMO CC1(C)CC(NC=C2C(=O)NC(=O)NC2=O)CC(C)(C)[NH2+]1 ZINC000019732422 388792858 /nfs/dbraw/zinc/79/28/58/388792858.db2.gz JUNPCHZVNZBNIR-UHFFFAOYSA-N 1 1 294.355 0.135 50 10 CCCAMO COC(=O)[C@H]1C[C@@H](O)CC[N@@H+]1Cc1ccccc1O ZINC000065490056 348718615 /nfs/dbraw/zinc/71/86/15/348718615.db2.gz OVMYWGFKONNLGP-NWDGAFQWSA-N 1 1 265.309 0.891 50 10 CCCAMO COC(=O)[C@H]1C[C@@H](O)CC[N@H+]1Cc1ccccc1O ZINC000065490056 348718619 /nfs/dbraw/zinc/71/86/19/348718619.db2.gz OVMYWGFKONNLGP-NWDGAFQWSA-N 1 1 265.309 0.891 50 10 CCCAMO CN(C)c1ccc(C[NH+]2CCN(CCO)CC2)cc1 ZINC000019606594 348065531 /nfs/dbraw/zinc/06/55/31/348065531.db2.gz CUZDRNQTTJNAPK-UHFFFAOYSA-N 1 1 263.385 0.863 50 10 CCCAMO COC[C@@H](C)OC(=O)[C@@H]([NH3+])Cc1ccc(O)c(O)c1 ZINC000070204768 348879513 /nfs/dbraw/zinc/87/95/13/348879513.db2.gz FNLUOMVNHRFYEF-SCZZXKLOSA-N 1 1 269.297 0.546 50 10 CCCAMO Cc1ccc(NC=C2C(=O)[N-]C(=S)NC2=O)nc1 ZINC000012622417 348020400 /nfs/dbraw/zinc/02/04/00/348020400.db2.gz HSZRXEOHJULTFL-UHFFFAOYSA-N 1 1 262.294 0.217 50 10 CCCAMO O[C@@]1(C[NH2+]Cc2ccc3c(c2)CCCO3)CNCCOC1 ZINC000077358407 177256963 /nfs/dbraw/zinc/25/69/63/177256963.db2.gz KYPKPYSEJOJHOA-MRXNPFEDSA-N 1 1 292.379 0.452 50 10 CCCAMO CC[NH+](CC)CCC[C@H](C)NC=C1C(=O)NC(=O)NC1=O ZINC000019595257 348065505 /nfs/dbraw/zinc/06/55/05/348065505.db2.gz FYIDDACRCSRFLA-JTQLQIEISA-N 1 1 296.371 0.336 50 10 CCCAMO Cc1ccc(O)c(C[N@@H+]2CCNC(=O)[C@@H]2CCO)c1 ZINC000065370383 348711996 /nfs/dbraw/zinc/71/19/96/348711996.db2.gz NJHKNEXSAKKGLE-LBPRGKRZSA-N 1 1 264.325 0.383 50 10 CCCAMO Cc1ccc(O)c(C[N@H+]2CCNC(=O)[C@@H]2CCO)c1 ZINC000065370383 348711998 /nfs/dbraw/zinc/71/19/98/348711998.db2.gz NJHKNEXSAKKGLE-LBPRGKRZSA-N 1 1 264.325 0.383 50 10 CCCAMO Cc1nonc1N[N+](=O)C1([N+](=O)[O-])COC(C)(C)OC1 ZINC000225421683 352004309 /nfs/dbraw/zinc/00/43/09/352004309.db2.gz BQHSITRFFMIVEY-UHFFFAOYSA-N 1 1 288.240 0.619 50 10 CCCAMO COC[C@H](C)OC(=O)[C@@H]([NH3+])Cc1ccc(O)c(O)c1 ZINC000070204766 175882154 /nfs/dbraw/zinc/88/21/54/175882154.db2.gz FNLUOMVNHRFYEF-WPRPVWTQSA-N 1 1 269.297 0.546 50 10 CCCAMO CN1CCc2cc([C@H](C[NH3+])N3CCN(C)CC3)ccc21 ZINC000034936244 348152855 /nfs/dbraw/zinc/15/28/55/348152855.db2.gz UDXHGOKSBPIKSW-INIZCTEOSA-N 1 1 274.412 0.926 50 10 CCCAMO COc1cccc(CN2CC[NH+](CCO)CC2)c1O ZINC000022586737 171393176 /nfs/dbraw/zinc/39/31/76/171393176.db2.gz LYNYFMRQGJQTMT-UHFFFAOYSA-N 1 1 266.341 0.511 50 10 CCCAMO CC[C@@H]1C(=O)NCC[N@H+]1Cc1cc(CO)ccc1O ZINC000585116697 839605544 /nfs/dbraw/zinc/60/55/44/839605544.db2.gz GBRAZANBJHJYDJ-GFCCVEGCSA-N 1 1 264.325 0.595 50 10 CCCAMO CC[C@@H]1C(=O)NCC[N@@H+]1Cc1cc(CO)ccc1O ZINC000585116697 839605550 /nfs/dbraw/zinc/60/55/50/839605550.db2.gz GBRAZANBJHJYDJ-GFCCVEGCSA-N 1 1 264.325 0.595 50 10 CCCAMO CC(C)(/N=N/C(C)(C)C1=[NH+]CCN1)C1=NCCN1 ZINC000003954674 347988210 /nfs/dbraw/zinc/98/82/10/347988210.db2.gz LWMFAFLIWMPZSX-ISLYRVAYSA-N 1 1 250.350 0.999 50 10 in-vitro CCCAMO CC[NH+](CC)CCC[C@@H](C)NC=C1C(=O)NC(=O)NC1=O ZINC000019595256 348065698 /nfs/dbraw/zinc/06/56/98/348065698.db2.gz FYIDDACRCSRFLA-SNVBAGLBSA-N 1 1 296.371 0.336 50 10 CCCAMO CC(C)([N+](=O)[O-])[N+](=O)Nc1nonc1N1CCOCC1 ZINC000225422024 352004743 /nfs/dbraw/zinc/00/47/43/352004743.db2.gz AGCUOZUHPMCATG-UHFFFAOYSA-N 1 1 287.256 0.404 50 10 CCCAMO CN1CCc2cc([C@@H](C[NH3+])N3CCN(C)CC3)ccc21 ZINC000034936245 348152822 /nfs/dbraw/zinc/15/28/22/348152822.db2.gz UDXHGOKSBPIKSW-MRXNPFEDSA-N 1 1 274.412 0.926 50 10 CCCAMO CC[C@H]1C(=O)NCC[N@H+]1Cc1cc(CO)ccc1O ZINC000585116698 839606365 /nfs/dbraw/zinc/60/63/65/839606365.db2.gz GBRAZANBJHJYDJ-LBPRGKRZSA-N 1 1 264.325 0.595 50 10 CCCAMO CC[C@H]1C(=O)NCC[N@@H+]1Cc1cc(CO)ccc1O ZINC000585116698 839606369 /nfs/dbraw/zinc/60/63/69/839606369.db2.gz GBRAZANBJHJYDJ-LBPRGKRZSA-N 1 1 264.325 0.595 50 10 CCCAMO