smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]1CCN([C@@H](c2ccccn2)c2ccc3cccnc3c2O)CC1 ZINC000021486636 290054653 /nfs/dbraw/zinc/05/46/53/290054653.db2.gz BFFBQQGTYYGIFR-LJQANCHMSA-N 1 2 334.423 2.672 40 10 EFCBLO COC(=O)C=C1[NH2+]N(c2ccc(F)cc2)C([O-])=C1C(C)=[NH+]CC(C)C ZINC000017072251 471956389 /nfs/dbraw/zinc/95/63/89/471956389.db2.gz MIWARCBMWWJLRP-ATVHPVEESA-N 1 2 347.390 2.611 40 10 EFCBLO Oc1cc2c(cc1[C@@H](c1ccc3c(c1)OCO3)n1cc[nH+]c1)OCO2 ZINC000005479093 471507953 /nfs/dbraw/zinc/50/79/53/471507953.db2.gz SADZUGZPRKRGTC-GOSISDBHSA-N 1 2 338.319 2.684 40 10 in-vivo EFCBLO COc1ccc(N2CC[NH+](CC(=O)N3[C@H](C)CCC[C@@H]3C)CC2)cc1 ZINC000057579758 472452096 /nfs/dbraw/zinc/45/20/96/472452096.db2.gz IGGDCKAHBNEOJM-CALCHBBNSA-N 1 2 345.487 2.607 40 10 EFCBLO Cn1cc(Cl)cc1C[N@H+](C)Cc1cc(=O)oc2cc(O)c(O)cc12 ZINC000097376378 472493480 /nfs/dbraw/zinc/49/34/80/472493480.db2.gz WNJIODGKQGRXLT-UHFFFAOYSA-N 1 2 348.786 2.828 40 10 EFCBLO Cn1cc(Cl)cc1C[N@@H+](C)Cc1cc(=O)oc2cc(O)c(O)cc12 ZINC000097376378 472493488 /nfs/dbraw/zinc/49/34/88/472493488.db2.gz WNJIODGKQGRXLT-UHFFFAOYSA-N 1 2 348.786 2.828 40 10 EFCBLO Nc1ccc(C[N@H+](Cc2ccccc2)[C@@H]2C=CS(=O)(=O)C2)cc1 ZINC000575420400 479443814 /nfs/dbraw/zinc/44/38/14/479443814.db2.gz HKRXLVXVOCORKH-GOSISDBHSA-N 1 2 328.437 2.582 40 10 EFCBLO Nc1ccc(C[N@@H+](Cc2ccccc2)[C@@H]2C=CS(=O)(=O)C2)cc1 ZINC000575420400 479443820 /nfs/dbraw/zinc/44/38/20/479443820.db2.gz HKRXLVXVOCORKH-GOSISDBHSA-N 1 2 328.437 2.582 40 10 EFCBLO Cc1noc(C2([NH2+]Cc3cc(Cl)cc(F)c3O)CCOCC2)n1 ZINC000585140127 479297147 /nfs/dbraw/zinc/29/71/47/479297147.db2.gz DPBODHIRGCUCAI-UHFFFAOYSA-N 1 2 341.770 2.672 40 10 EFCBLO O=[N+]([O-])c1ccc(O)c(C[NH+]2CCC(O)(c3ccccc3)CC2)c1 ZINC000001562757 471393920 /nfs/dbraw/zinc/39/39/20/471393920.db2.gz RWOBIMONSFQVQE-UHFFFAOYSA-N 1 2 328.368 2.784 40 10 EFCBLO Cc1cc(=O)oc2c1ccc(O)c2C[N@@H+]1CC[C@]2(O)CCCC[C@H]2C1 ZINC001554502588 1415018598 /nfs/dbraw/zinc/01/85/98/1415018598.db2.gz QYRIHSOITNEDOL-VBKZILBWSA-N 1 2 343.423 2.934 40 10 EFCBLO Cc1cc(=O)oc2c1ccc(O)c2C[N@H+]1CC[C@]2(O)CCCC[C@H]2C1 ZINC001554502588 1415018602 /nfs/dbraw/zinc/01/86/02/1415018602.db2.gz QYRIHSOITNEDOL-VBKZILBWSA-N 1 2 343.423 2.934 40 10 EFCBLO Cc1nc2c(c(=O)[nH]1)CC[N@H+](Cc1ccc(N3CCCC3)c(F)c1)C2 ZINC000019576591 212045908 /nfs/dbraw/zinc/04/59/08/212045908.db2.gz CXPFGJRDCVPCKZ-UHFFFAOYSA-N 1 2 342.418 2.788 40 10 EFCBLO Cc1nc2c(c(=O)[nH]1)CC[N@@H+](Cc1ccc(N3CCCC3)c(F)c1)C2 ZINC000019576591 212045910 /nfs/dbraw/zinc/04/59/10/212045910.db2.gz CXPFGJRDCVPCKZ-UHFFFAOYSA-N 1 2 342.418 2.788 40 10 EFCBLO CCCC[NH+]=C(C)C1=C([O-])N(c2ccccc2)[NH2+]C1=CC(=O)OC ZINC000017067489 257857753 /nfs/dbraw/zinc/85/77/53/257857753.db2.gz FNQWWMYDBIHDRW-LGMDPLHJSA-N 1 2 329.400 2.616 40 10 EFCBLO Cc1cc2oc(=O)c3c(c2c(O)c1C[NH+]1CCOCC1)CCCC3 ZINC000033848891 292026745 /nfs/dbraw/zinc/02/67/45/292026745.db2.gz BCQLHFVQWGYQHJ-UHFFFAOYSA-N 1 2 329.396 2.518 40 10 EFCBLO CCOc1ccccc1/C=C1\SC(N2CC[NH+](CC)CC2)=NC1=O ZINC000013547704 471831873 /nfs/dbraw/zinc/83/18/73/471831873.db2.gz VCYSSIMCRPGLKR-SSZFMOIBSA-N 1 2 345.468 2.693 40 10 EFCBLO O=C1OCCN1c1cccc(C[NH2+]Cc2cc([N+](=O)[O-])ccc2O)c1 ZINC000066974101 215100237 /nfs/dbraw/zinc/10/02/37/215100237.db2.gz YTJWRRPUSRAGKD-UHFFFAOYSA-N 1 2 343.339 2.547 40 10 EFCBLO Oc1cc2c(cc1[C@H](c1ccc(F)cc1)[NH+]1CCOCC1)OCO2 ZINC000031771978 472394302 /nfs/dbraw/zinc/39/43/02/472394302.db2.gz UEKWHYLQFCQSFJ-SFHVURJKSA-N 1 2 331.343 2.682 40 10 EFCBLO O=[N+]([O-])c1ccc(O)c(C[NH2+]Cc2cccnc2N2CCCCC2)c1 ZINC000078394164 472709830 /nfs/dbraw/zinc/70/98/30/472709830.db2.gz GNJDEIFJKJROGH-UHFFFAOYSA-N 1 2 342.399 2.976 40 10 EFCBLO C[C@@H](NC(=S)Nc1cc[nH+]cc1)c1ccc(N2CCOCC2)cc1 ZINC000225839891 242059438 /nfs/dbraw/zinc/05/94/38/242059438.db2.gz HGAMQBYLBDPFSQ-CQSZACIVSA-N 1 2 342.468 2.966 40 10 EFCBLO COc1ccc([NH+]2CCC(N(C)C(=O)[C@H](C)OCC3CC3)CC2)cc1 ZINC000079335670 472849165 /nfs/dbraw/zinc/84/91/65/472849165.db2.gz JVLRFVRSTKMHSA-HNNXBMFYSA-N 1 2 346.471 2.938 40 10 EFCBLO COc1ccc2c(c1O)C[N@H+]1CCc3cc4c(cc3[C@@H]1C2)OCO4 ZINC000029747010 472294087 /nfs/dbraw/zinc/29/40/87/472294087.db2.gz PQECCKIOFCWGRJ-HNNXBMFYSA-N 1 2 325.364 2.785 40 10 in-vitro EFCBLO COc1ccc2c(c1O)C[N@@H+]1CCc3cc4c(cc3[C@@H]1C2)OCO4 ZINC000029747010 472294092 /nfs/dbraw/zinc/29/40/92/472294092.db2.gz PQECCKIOFCWGRJ-HNNXBMFYSA-N 1 2 325.364 2.785 40 10 in-vitro EFCBLO CC(C)c1noc([C@@H]2C[C@@H](O)C[N@@H+]2Cc2ccc(N(C)C)cc2)n1 ZINC000015674739 471914465 /nfs/dbraw/zinc/91/44/65/471914465.db2.gz DXMNQLXNSVFOFI-CVEARBPZSA-N 1 2 330.432 2.567 40 10 biogenic,in-vitro EFCBLO CC(C)c1noc([C@@H]2C[C@@H](O)C[N@H+]2Cc2ccc(N(C)C)cc2)n1 ZINC000015674739 471914468 /nfs/dbraw/zinc/91/44/68/471914468.db2.gz DXMNQLXNSVFOFI-CVEARBPZSA-N 1 2 330.432 2.567 40 10 biogenic,in-vitro EFCBLO Cc1cc(/C=C2\NC(=S)NC2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000015723906 471914877 /nfs/dbraw/zinc/91/48/77/471914877.db2.gz KMGBIURUKWKZDV-YBEGLDIGSA-N 1 2 340.452 2.505 40 10 EFCBLO Oc1cc2c(cc1[C@@H](c1ccc(F)cc1)[NH+]1CCOCC1)OCO2 ZINC000031771979 472393391 /nfs/dbraw/zinc/39/33/91/472393391.db2.gz UEKWHYLQFCQSFJ-GOSISDBHSA-N 1 2 331.343 2.682 40 10 EFCBLO COc1ccccc1[C@H](c1cc2c(cc1O)OCO2)[NH+]1CCOCC1 ZINC000031772451 472393842 /nfs/dbraw/zinc/39/38/42/472393842.db2.gz CSQQCASHAULUEU-LJQANCHMSA-N 1 2 343.379 2.551 40 10 EFCBLO Cc1cc(=O)oc2c1ccc(O)c2C[N@@H+]1CC[C@@]2(O)CCCC[C@H]2C1 ZINC001554502590 1415018523 /nfs/dbraw/zinc/01/85/23/1415018523.db2.gz QYRIHSOITNEDOL-XOBRGWDASA-N 1 2 343.423 2.934 40 10 EFCBLO Cc1cc(=O)oc2c1ccc(O)c2C[N@H+]1CC[C@@]2(O)CCCC[C@H]2C1 ZINC001554502590 1415018527 /nfs/dbraw/zinc/01/85/27/1415018527.db2.gz QYRIHSOITNEDOL-XOBRGWDASA-N 1 2 343.423 2.934 40 10 EFCBLO Cc1cc(=O)oc2c1ccc(O)c2C[N@@H+]1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC001554502589 1415018733 /nfs/dbraw/zinc/01/87/33/1415018733.db2.gz QYRIHSOITNEDOL-VLIAUNLRSA-N 1 2 343.423 2.934 40 10 EFCBLO Cc1cc(=O)oc2c1ccc(O)c2C[N@H+]1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC001554502589 1415018736 /nfs/dbraw/zinc/01/87/36/1415018736.db2.gz QYRIHSOITNEDOL-VLIAUNLRSA-N 1 2 343.423 2.934 40 10 EFCBLO COc1ccc2c(c1O)C[N@H+]1CCc3cc4c(cc3[C@H]1C2)OCO4 ZINC000029747012 472293760 /nfs/dbraw/zinc/29/37/60/472293760.db2.gz PQECCKIOFCWGRJ-OAHLLOKOSA-N 1 2 325.364 2.785 40 10 biogenic,in-vitro EFCBLO COc1ccc2c(c1O)C[N@@H+]1CCc3cc4c(cc3[C@H]1C2)OCO4 ZINC000029747012 472293764 /nfs/dbraw/zinc/29/37/64/472293764.db2.gz PQECCKIOFCWGRJ-OAHLLOKOSA-N 1 2 325.364 2.785 40 10 biogenic,in-vitro EFCBLO C[NH+]1CCN([C@H](c2ccccn2)c2ccc3cccnc3c2O)CC1 ZINC000021486638 290056248 /nfs/dbraw/zinc/05/62/48/290056248.db2.gz BFFBQQGTYYGIFR-IBGZPJMESA-N 1 2 334.423 2.672 40 10 EFCBLO Cc1ccc(C)n1-c1ccc(SCC(=O)N2CC[NH+](C)CC2)cc1 ZINC000096182934 473324161 /nfs/dbraw/zinc/32/41/61/473324161.db2.gz NHYXUOHWZSJLOD-UHFFFAOYSA-N 1 2 343.496 2.960 40 10 EFCBLO Cc1cc(CNC(=O)c2ccc(Cn3cc[nH+]c3)o2)ccc1N(C)C ZINC000096410489 473389854 /nfs/dbraw/zinc/38/98/54/473389854.db2.gz KBERHFXOTBHZJE-UHFFFAOYSA-N 1 2 338.411 2.829 40 10 EFCBLO Cc1cc(=O)oc2c1ccc(O)c2C[N@@H+]1CC[C@]2(O)CCCC[C@@H]2C1 ZINC001554502587 1415018696 /nfs/dbraw/zinc/01/86/96/1415018696.db2.gz QYRIHSOITNEDOL-JLTOFOAXSA-N 1 2 343.423 2.934 40 10 EFCBLO Cc1cc(=O)oc2c1ccc(O)c2C[N@H+]1CC[C@]2(O)CCCC[C@@H]2C1 ZINC001554502587 1415018700 /nfs/dbraw/zinc/01/87/00/1415018700.db2.gz QYRIHSOITNEDOL-JLTOFOAXSA-N 1 2 343.423 2.934 40 10 EFCBLO CC[NH+]1CCN(c2c(Br)cc(OC)cc2[N+](=O)[O-])CC1 ZINC000045886047 276202134 /nfs/dbraw/zinc/20/21/34/276202134.db2.gz CIDDXIMIEHYXCJ-UHFFFAOYSA-N 1 2 344.209 2.508 40 10 EFCBLO COc1ccc(N2CC[NH+](CC(=O)N3[C@@H](C)CCC[C@@H]3C)CC2)cc1 ZINC000057579760 472452481 /nfs/dbraw/zinc/45/24/81/472452481.db2.gz IGGDCKAHBNEOJM-IRXDYDNUSA-N 1 2 345.487 2.607 40 10 EFCBLO Nc1ccc(C[N@H+](Cc2ccccc2)[C@H]2C=CS(=O)(=O)C2)cc1 ZINC000575420401 479443063 /nfs/dbraw/zinc/44/30/63/479443063.db2.gz HKRXLVXVOCORKH-SFHVURJKSA-N 1 2 328.437 2.582 40 10 EFCBLO Nc1ccc(C[N@@H+](Cc2ccccc2)[C@H]2C=CS(=O)(=O)C2)cc1 ZINC000575420401 479443071 /nfs/dbraw/zinc/44/30/71/479443071.db2.gz HKRXLVXVOCORKH-SFHVURJKSA-N 1 2 328.437 2.582 40 10 EFCBLO C[C@H](NC(=S)Nc1cc[nH+]cc1)c1ccc(N2CCOCC2)cc1 ZINC000225839905 242058205 /nfs/dbraw/zinc/05/82/05/242058205.db2.gz HGAMQBYLBDPFSQ-AWEZNQCLSA-N 1 2 342.468 2.966 40 10 EFCBLO COc1ccc([NH+]2CCC(N(C)C(=O)[C@@H](C)OCC3CC3)CC2)cc1 ZINC000079335673 217210034 /nfs/dbraw/zinc/21/00/34/217210034.db2.gz JVLRFVRSTKMHSA-OAHLLOKOSA-N 1 2 346.471 2.938 40 10 EFCBLO COc1ccccc1[C@@H](c1cc2c(cc1O)OCO2)[NH+]1CCOCC1 ZINC000031772453 295386303 /nfs/dbraw/zinc/38/63/03/295386303.db2.gz CSQQCASHAULUEU-IBGZPJMESA-N 1 2 343.379 2.551 40 10 EFCBLO Oc1cc2c(cc1[C@H](c1ccc3c(c1)OCO3)n1cc[nH+]c1)OCO2 ZINC000005606473 471513971 /nfs/dbraw/zinc/51/39/71/471513971.db2.gz SADZUGZPRKRGTC-SFHVURJKSA-N 1 2 338.319 2.684 40 10 in-vivo EFCBLO CCCC[NH+]=C(C)C1=C([O-])N(c2ccc(F)cc2)[NH2+]C1=CC(=O)OC ZINC000017072250 471956630 /nfs/dbraw/zinc/95/66/30/471956630.db2.gz YQZZUDYKZUIFSO-ATVHPVEESA-N 1 2 347.390 2.755 40 10 EFCBLO C[NH+](C)/C=C\c1c2ccccc2nc2c1C(=O)c1ncccc1C2=O ZINC000031870763 472399050 /nfs/dbraw/zinc/39/90/50/472399050.db2.gz QMIOVDKIZOSESD-LUAWRHEFSA-N 1 2 329.359 2.938 40 10 EFCBLO COc1ccc(N2CC[NH+](CC(=O)N3[C@H](C)CCC[C@H]3C)CC2)cc1 ZINC000057579763 472452039 /nfs/dbraw/zinc/45/20/39/472452039.db2.gz IGGDCKAHBNEOJM-IAGOWNOFSA-N 1 2 345.487 2.607 40 10 EFCBLO C[NH+](C)/C=C/c1c2ccccc2nc2c1C(=O)c1ncccc1C2=O ZINC000049933088 472966968 /nfs/dbraw/zinc/96/69/68/472966968.db2.gz QMIOVDKIZOSESD-PKNBQFBNSA-N 1 2 329.359 2.938 40 10 EFCBLO