smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc2c(cc1OC)[C@@H]1C[C@@H]([NH3+])[C@@H](N3C(=O)CC[C@@H]3C)C[N@@H+]1CC2 ZINC000169310497 206248544 /nfs/dbraw/zinc/24/85/44/206248544.db2.gz ARQNYGOILDZRGJ-IEAZIUSSSA-N 2 2 359.470 1.714 1 0 FDAFLP COc1cc2c(cc1OC)[C@@H]1C[C@@H]([NH3+])[C@@H](N3C(=O)CC[C@@H]3C)C[N@H+]1CC2 ZINC000169310497 206248549 /nfs/dbraw/zinc/24/85/49/206248549.db2.gz ARQNYGOILDZRGJ-IEAZIUSSSA-N 2 2 359.470 1.714 1 0 FDAFLP COc1ccc2[nH+]c(C)cc(-n3cc(CN4CC[NH+](C)CC4)nn3)c2c1 ZINC000064510535 205298654 /nfs/dbraw/zinc/29/86/54/205298654.db2.gz MFRSUTZICBDFCZ-UHFFFAOYSA-N 2 2 352.442 1.880 1 0 FDAFLP COc1cc2c(cc1OC)[C@H]1C[C@H]([NH3+])[C@@H](N3CCCCC3=O)C[N@@H+]1CC2 ZINC000058498814 205276266 /nfs/dbraw/zinc/27/62/66/205276266.db2.gz QSVZHKOHWFGXHF-BBWFWOEESA-N 2 2 359.470 1.715 1 0 FDAFLP COc1cc2c(cc1OC)[C@H]1C[C@H]([NH3+])[C@@H](N3CCCCC3=O)C[N@H+]1CC2 ZINC000058498814 205276271 /nfs/dbraw/zinc/27/62/71/205276271.db2.gz QSVZHKOHWFGXHF-BBWFWOEESA-N 2 2 359.470 1.715 1 0 FDAFLP COc1cc2c(cc1OC)[C@H]1C[C@@H]([NH3+])[C@@H](N3CCCCC3=O)C[N@@H+]1CC2 ZINC000169312659 206250853 /nfs/dbraw/zinc/25/08/53/206250853.db2.gz QSVZHKOHWFGXHF-ZACQAIPSSA-N 2 2 359.470 1.715 1 0 FDAFLP COc1cc2c(cc1OC)[C@H]1C[C@@H]([NH3+])[C@@H](N3CCCCC3=O)C[N@H+]1CC2 ZINC000169312659 206250857 /nfs/dbraw/zinc/25/08/57/206250857.db2.gz QSVZHKOHWFGXHF-ZACQAIPSSA-N 2 2 359.470 1.715 1 0 FDAFLP Cc1cccnc1C[NH+]1CCN(C[C@]2(O)CCC[N@@H+]3CCCC[C@@H]32)CC1 ZINC000063834306 205293464 /nfs/dbraw/zinc/29/34/64/205293464.db2.gz UPKPEORAGKKORH-NHCUHLMSSA-N 2 2 358.530 1.887 1 0 FDAFLP Cc1cccnc1C[NH+]1CCN(C[C@]2(O)CCC[N@H+]3CCCC[C@@H]32)CC1 ZINC000063834306 205293466 /nfs/dbraw/zinc/29/34/66/205293466.db2.gz UPKPEORAGKKORH-NHCUHLMSSA-N 2 2 358.530 1.887 1 0 FDAFLP Cc1cccnc1CN1CC[NH+](C[C@]2(O)CCC[N@@H+]3CCCC[C@@H]32)CC1 ZINC000063834306 205293470 /nfs/dbraw/zinc/29/34/70/205293470.db2.gz UPKPEORAGKKORH-NHCUHLMSSA-N 2 2 358.530 1.887 1 0 FDAFLP Cc1cccnc1CN1CC[NH+](C[C@]2(O)CCC[N@H+]3CCCC[C@@H]32)CC1 ZINC000063834306 205293475 /nfs/dbraw/zinc/29/34/75/205293475.db2.gz UPKPEORAGKKORH-NHCUHLMSSA-N 2 2 358.530 1.887 1 0 FDAFLP COc1cc2c(cc1OC)[C@@H]1C[C@H]([NH3+])[C@@H](N3CCCCC3=O)C[N@@H+]1CC2 ZINC000006733243 207158562 /nfs/dbraw/zinc/15/85/62/207158562.db2.gz QSVZHKOHWFGXHF-ULQDDVLXSA-N 2 2 359.470 1.715 1 0 FDAFLP COc1cc2c(cc1OC)[C@@H]1C[C@H]([NH3+])[C@@H](N3CCCCC3=O)C[N@H+]1CC2 ZINC000006733243 207158566 /nfs/dbraw/zinc/15/85/66/207158566.db2.gz QSVZHKOHWFGXHF-ULQDDVLXSA-N 2 2 359.470 1.715 1 0 FDAFLP Cc1[nH+]c(N)ccc1CNC(=O)CN1c2ccccc2SC[C@H]([NH3+])C1=O ZINC000043019779 208300911 /nfs/dbraw/zinc/30/09/11/208300911.db2.gz UQMQDENIEBTYNQ-ZDUSSCGKSA-N 2 2 371.466 1.055 1 0 FDAFLP COc1cc2c(cc1OC)[C@H]1C[C@@H]([NH3+])[C@@H](N3C[C@@H](C)CC3=O)C[N@@H+]1CC2 ZINC000114348235 209341228 /nfs/dbraw/zinc/34/12/28/209341228.db2.gz NUBNLQCQSWLNCX-DXEWXGHRSA-N 2 2 359.470 1.571 1 0 FDAFLP COc1cc2c(cc1OC)[C@H]1C[C@@H]([NH3+])[C@@H](N3C[C@@H](C)CC3=O)C[N@H+]1CC2 ZINC000114348235 209341231 /nfs/dbraw/zinc/34/12/31/209341231.db2.gz NUBNLQCQSWLNCX-DXEWXGHRSA-N 2 2 359.470 1.571 1 0 FDAFLP [NH3+][C@H]1CN(c2cc(N3CCc4nocc4C3)[nH+]cn2)C[C@@H]1c1ccccc1 ZINC000066080456 136136737 /nfs/dbraw/zinc/13/67/37/136136737.db2.gz NHALEDNWDATFQS-SJORKVTESA-N 2 2 362.437 1.958 1 0 FDAFLP CC[C@@H]1CC(=O)N([C@H]2C[N@@H+]3CCc4cc(OC)c(OC)cc4[C@@H]3C[C@@H]2[NH3+])C1 ZINC000038358378 208200513 /nfs/dbraw/zinc/20/05/13/208200513.db2.gz RRMHXFUPTNJEEM-QCSYZSNVSA-N 2 2 373.497 1.961 1 0 FDAFLP CC[C@@H]1CC(=O)N([C@H]2C[N@H+]3CCc4cc(OC)c(OC)cc4[C@@H]3C[C@@H]2[NH3+])C1 ZINC000038358378 208200519 /nfs/dbraw/zinc/20/05/19/208200519.db2.gz RRMHXFUPTNJEEM-QCSYZSNVSA-N 2 2 373.497 1.961 1 0 FDAFLP Fc1cccc([C@@]2(C[NH+]3CCN(CCn4cc[nH+]c4)CC3)CCOC2)c1 ZINC000019789754 526399844 /nfs/dbraw/zinc/39/98/44/526399844.db2.gz LJLFPWYTUWQVDG-HXUWFJFHSA-N 2 2 358.461 1.998 1 0 FDAFLP [NH3+]CCNC(=O)[C@H]1Cc2c3ccccc3[nH]c2[C@@H](c2cccc(O)c2)[NH2+]1 ZINC000049588910 221025933 /nfs/dbraw/zinc/02/59/33/221025933.db2.gz QCKCFJTWKWDFDH-QZTJIDSGSA-N 2 2 350.422 1.552 1 0 FDAFLP CC[C@@H]1CC(=O)N([C@@H]2C[N@@H+]3CCc4cc(OC)c(OC)cc4[C@@H]3C[C@@H]2[NH3+])C1 ZINC000045374829 205122329 /nfs/dbraw/zinc/12/23/29/205122329.db2.gz RRMHXFUPTNJEEM-XFKAJCMBSA-N 2 2 373.497 1.961 1 0 FDAFLP CC[C@@H]1CC(=O)N([C@@H]2C[N@H+]3CCc4cc(OC)c(OC)cc4[C@@H]3C[C@@H]2[NH3+])C1 ZINC000045374829 205122333 /nfs/dbraw/zinc/12/23/33/205122333.db2.gz RRMHXFUPTNJEEM-XFKAJCMBSA-N 2 2 373.497 1.961 1 0 FDAFLP COc1cc2c(cc1OC)[C@H]1C[C@H]([NH3+])[C@@H](N3C[C@@H](C)CC3=O)C[N@@H+]1CC2 ZINC000114348236 206093838 /nfs/dbraw/zinc/09/38/38/206093838.db2.gz NUBNLQCQSWLNCX-SJWGOKEGSA-N 2 2 359.470 1.571 1 0 FDAFLP COc1cc2c(cc1OC)[C@H]1C[C@H]([NH3+])[C@@H](N3C[C@@H](C)CC3=O)C[N@H+]1CC2 ZINC000114348236 206093842 /nfs/dbraw/zinc/09/38/42/206093842.db2.gz NUBNLQCQSWLNCX-SJWGOKEGSA-N 2 2 359.470 1.571 1 0 FDAFLP COc1cc2c(cc1OC)[C@H]1C[C@@H]([NH3+])[C@@H](N3CC[C@@H](C)CC3=O)C[N@@H+]1CC2 ZINC000169311318 206250478 /nfs/dbraw/zinc/25/04/78/206250478.db2.gz WVBKPWPUNZOWNG-PILAGYSTSA-N 2 2 373.497 1.961 1 0 FDAFLP COc1cc2c(cc1OC)[C@H]1C[C@@H]([NH3+])[C@@H](N3CC[C@@H](C)CC3=O)C[N@H+]1CC2 ZINC000169311318 206250482 /nfs/dbraw/zinc/25/04/82/206250482.db2.gz WVBKPWPUNZOWNG-PILAGYSTSA-N 2 2 373.497 1.961 1 0 FDAFLP O=C(Cn1cc[nH+]c1)N1CCC[C@@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C1 ZINC000064007311 132304802 /nfs/dbraw/zinc/30/48/02/132304802.db2.gz FQVQVLFWKZKYBH-LJQANCHMSA-N 2 2 371.460 1.835 1 0 FDAFLP COc1cc2c(cc1OC)[C@H]1C[C@H]([NH3+])[C@H](N3C[C@@H](C)CC3=O)C[N@@H+]1CC2 ZINC000114343732 206094542 /nfs/dbraw/zinc/09/45/42/206094542.db2.gz NUBNLQCQSWLNCX-KKBVYLPWSA-N 2 2 359.470 1.571 1 0 FDAFLP COc1cc2c(cc1OC)[C@H]1C[C@H]([NH3+])[C@H](N3C[C@@H](C)CC3=O)C[N@H+]1CC2 ZINC000114343732 206094546 /nfs/dbraw/zinc/09/45/46/206094546.db2.gz NUBNLQCQSWLNCX-KKBVYLPWSA-N 2 2 359.470 1.571 1 0 FDAFLP COc1cc2c(cc1OC)[C@H]1C[C@H]([NH3+])[C@H](N3CC[C@@H](C)CC3=O)C[N@@H+]1CC2 ZINC000114347455 209340654 /nfs/dbraw/zinc/34/06/54/209340654.db2.gz WVBKPWPUNZOWNG-BVPBIZIASA-N 2 2 373.497 1.961 1 0 FDAFLP COc1cc2c(cc1OC)[C@H]1C[C@H]([NH3+])[C@H](N3CC[C@@H](C)CC3=O)C[N@H+]1CC2 ZINC000114347455 209340657 /nfs/dbraw/zinc/34/06/57/209340657.db2.gz WVBKPWPUNZOWNG-BVPBIZIASA-N 2 2 373.497 1.961 1 0 FDAFLP COc1cc2c(cc1OC)[C@@H]1C[C@H]([NH3+])[C@@H](N3C[C@H](C)CC3=O)C[N@@H+]1CC2 ZINC000006733241 207158389 /nfs/dbraw/zinc/15/83/89/207158389.db2.gz NUBNLQCQSWLNCX-ZCPGHIKRSA-N 2 2 359.470 1.571 1 0 FDAFLP COc1cc2c(cc1OC)[C@@H]1C[C@H]([NH3+])[C@@H](N3C[C@H](C)CC3=O)C[N@H+]1CC2 ZINC000006733241 207158393 /nfs/dbraw/zinc/15/83/93/207158393.db2.gz NUBNLQCQSWLNCX-ZCPGHIKRSA-N 2 2 359.470 1.571 1 0 FDAFLP CC[C@H]1CC(=O)N([C@@H]2C[N@@H+]3CCc4cc(OC)c(OC)cc4[C@@H]3C[C@@H]2[NH3+])C1 ZINC000045374833 208332491 /nfs/dbraw/zinc/33/24/91/208332491.db2.gz RRMHXFUPTNJEEM-XDKFSHSGSA-N 2 2 373.497 1.961 1 0 FDAFLP COc1cc2ncnc(N3CC[NH+](CCn4cc[nH+]c4)CC3)c2cc1OC ZINC000028824582 136153479 /nfs/dbraw/zinc/15/34/79/136153479.db2.gz IPRKWERESIJXJV-UHFFFAOYSA-N 2 2 368.441 1.666 1 0 FDAFLP Cc1[nH+]c(N)ccc1CNC(=O)CN1c2ccccc2SC[C@@H]([NH3+])C1=O ZINC000043019781 211784414 /nfs/dbraw/zinc/78/44/14/211784414.db2.gz UQMQDENIEBTYNQ-CYBMUJFWSA-N 2 2 371.466 1.055 1 0 FDAFLP Fc1cccc([C@]2(C[NH+]3CCN(CCn4cc[nH+]c4)CC3)CCOC2)c1 ZINC000019789756 526399566 /nfs/dbraw/zinc/39/95/66/526399566.db2.gz LJLFPWYTUWQVDG-FQEVSTJZSA-N 2 2 358.461 1.998 1 0 FDAFLP Cc1c2cc(C)ccc2[nH]c1C[N@H+]1CC[C@@H](N2CC[NH+](C)CC2)[C@H](O)C1 ZINC000022851209 211365292 /nfs/dbraw/zinc/36/52/92/211365292.db2.gz QAEGPXZYJKXWAL-NHCUHLMSSA-N 2 2 356.514 1.967 1 0 FDAFLP Cc1c2cc(C)ccc2[nH]c1C[N@@H+]1CC[C@@H](N2CC[NH+](C)CC2)[C@H](O)C1 ZINC000022851209 211365295 /nfs/dbraw/zinc/36/52/95/211365295.db2.gz QAEGPXZYJKXWAL-NHCUHLMSSA-N 2 2 356.514 1.967 1 0 FDAFLP [NH3+][C@H]1CN(CC[NH+]2CCOCC2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F ZINC000014958792 211107408 /nfs/dbraw/zinc/10/74/08/211107408.db2.gz WGSYKGXNTPJZEZ-WBMJQRKESA-N 2 2 357.376 1.079 1 0 FDAFLP Nc1c2[nH]c[nH+]c2c(C(=O)N[C@@H]2C[NH+]3CCC2CC3)cc1Br ZINC000013802651 211060200 /nfs/dbraw/zinc/06/02/00/211060200.db2.gz QUOFAOMLWDCZES-LLVKDONJSA-N 2 2 364.247 1.732 1 0 FDAFLP O=C(Nc1ccccc1N1CC[NH2+]CC1)c1csc(-n2cc[nH+]c2)n1 ZINC000096269620 132224790 /nfs/dbraw/zinc/22/47/90/132224790.db2.gz LXPMMNROMBQULH-UHFFFAOYSA-N 2 2 354.439 1.991 1 0 FDAFLP Cc1c2c(OCC[NH+](C)C)cc(O)cc2oc(=O)c1N1CC[NH+](C)CC1 ZINC000096911650 132226256 /nfs/dbraw/zinc/22/62/56/132226256.db2.gz IPPUPJFOUOLZDB-UHFFFAOYSA-N 2 2 361.442 1.499 1 0 FDAFLP NC(=[NH2+])NCCC[C@@H](C(=O)Nc1ccc2ccccc2c1)[NH+]1CCOCC1 ZINC000103239278 222327817 /nfs/dbraw/zinc/32/78/17/222327817.db2.gz CPQCPUNZZYSWRG-SFHVURJKSA-N 2 2 369.469 1.742 1 0 FDAFLP [NH3+]CCNC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H](c2cccc(O)c2)[NH2+]1 ZINC000049588904 221025841 /nfs/dbraw/zinc/02/58/41/221025841.db2.gz QCKCFJTWKWDFDH-ROUUACIJSA-N 2 2 350.422 1.552 1 0 FDAFLP [NH3+]CCNC(=O)[C@H]1Cc2c3ccccc3[nH]c2[C@H](c2cccc(O)c2)[NH2+]1 ZINC000049588908 221025996 /nfs/dbraw/zinc/02/59/96/221025996.db2.gz QCKCFJTWKWDFDH-MSOLQXFVSA-N 2 2 350.422 1.552 1 0 FDAFLP O=C(Cn1cc[nH+]c1)N1CCC[C@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C1 ZINC000064007313 132304835 /nfs/dbraw/zinc/30/48/35/132304835.db2.gz FQVQVLFWKZKYBH-IBGZPJMESA-N 2 2 371.460 1.835 1 0 FDAFLP