smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(CN2CCN(/N=C/c3ccccc3OCC(=O)[O-])CC2)c(C)c1 ZINC000005091085 524455663 /nfs/dbraw/zinc/45/56/63/524455663.db2.gz MJUYXQUWGROUCM-OEAKJJBVSA-N -1 0 381.476 2.919 10 30 GFEERM Cc1nn(-c2ccccc2)c(Cn2nc(C(=O)[O-])c3ccccc3c2=O)c1C#N ZINC000010484054 204336294 /nfs/dbraw/zinc/33/62/94/204336294.db2.gz GBDVKZCDVMCWKO-UHFFFAOYSA-N -1 0 385.383 2.509 10 30 GFEERM Cc1[n-]n(S(=O)(=O)Cc2ccccc2)c(=O)c1N=Nc1ccccc1Cl ZINC000102881490 520889986 /nfs/dbraw/zinc/88/99/86/520889986.db2.gz GJUMZMVCPVOWQC-CAPFRKAQSA-N -1 0 390.852 2.856 10 30 GFEERM O=C([O-])c1cccc(S(=O)(=O)/N=C2\C=C(Cl)C(=O)c3ccccc32)c1 ZINC000028463093 551124433 /nfs/dbraw/zinc/12/44/33/551124433.db2.gz QIJCUUUAVHCIAI-XDJHFCHBSA-N -1 0 375.789 2.882 10 30 GFEERM C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCC(=O)[O-])cc32)c1 ZINC000065739988 518366558 /nfs/dbraw/zinc/36/65/58/518366558.db2.gz KNCLPBMNMFPIIO-UHFFFAOYSA-N -1 0 393.399 2.843 10 30 in-vitro GFEERM C=CCOc1cccc(/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)c1OC ZINC000095117307 519052005 /nfs/dbraw/zinc/05/20/05/519052005.db2.gz ASOKNUZMLADEHY-RAXLEYEMSA-N -1 0 379.459 2.936 10 30 GFEERM CCOC(=O)[C@@H]([N-]S(=O)(=O)c1ccccc1C#N)c1ccc(Cl)cc1 ZINC000192991184 552979660 /nfs/dbraw/zinc/97/96/60/552979660.db2.gz KHYGQFMJTZHBLD-INIZCTEOSA-N -1 0 378.837 2.794 10 30 GFEERM Cc1ccc(S(=O)(=O)[N-]C(=O)c2sccc2C#N)c(Br)c1 ZINC000173981047 655187756 /nfs/dbraw/zinc/18/77/56/655187756.db2.gz QQGISEWQOGHLGI-UHFFFAOYSA-N -1 0 385.264 2.809 10 30 GFEERM C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)[N-]S(=O)(=O)c1cnn(C)c1 ZINC000048648409 654710848 /nfs/dbraw/zinc/71/08/48/654710848.db2.gz WASQWGDHIKRPIV-MRVPVSSYSA-N -1 0 378.237 2.840 10 30 GFEERM CN1C(=O)/C(=C/c2ccc(O)c(O)c2)S/C1=N\c1ccc(C(=O)[O-])c(O)c1 ZINC000016931011 210198802 /nfs/dbraw/zinc/19/88/02/210198802.db2.gz HQLIAZZCUWUKPZ-ZMYSZACBSA-N -1 0 386.385 2.735 10 30 GFEERM C=CCn1c(COc2cccc(Br)c2)nnc1SCC(=O)[O-] ZINC000026468962 209178137 /nfs/dbraw/zinc/17/81/37/209178137.db2.gz WBHKUIHLDHBTLC-UHFFFAOYSA-N -1 0 384.255 2.982 10 30 GFEERM N#Cc1ccsc1C(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1C(F)(F)F ZINC000118961151 655284621 /nfs/dbraw/zinc/28/46/21/655284621.db2.gz ZJSHDCTYMRDQBF-UHFFFAOYSA-N -1 0 385.348 2.629 10 30 GFEERM N#CCCN1CCN(c2ccc(NC(=O)c3ccc(F)cc3)cc2C(=O)[O-])CC1 ZINC000033078736 526460302 /nfs/dbraw/zinc/46/03/02/526460302.db2.gz AKOWGCLQCSMTTI-UHFFFAOYSA-N -1 0 396.422 2.812 10 30 GFEERM N#Cc1ccc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3[O-])CC2)nc1 ZINC000171612460 551659097 /nfs/dbraw/zinc/65/90/97/551659097.db2.gz MQWWUEOKEWRBJS-UHFFFAOYSA-N -1 0 377.231 2.928 10 30 GFEERM C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@H]1C(=O)C(=O)[O-] ZINC000006031566 525513219 /nfs/dbraw/zinc/51/32/19/525513219.db2.gz PUWHHWCHAVXSIG-NCLPIGKXSA-N -1 0 390.451 2.729 10 30 in-man GFEERM CN1C(=O)/C(=C/c2ccc(O)c(O)c2)S/C1=N\c1ccc(O)cc1C(=O)[O-] ZINC000016930733 221373626 /nfs/dbraw/zinc/37/36/26/221373626.db2.gz WMPZIABUKGHINK-ZMYSZACBSA-N -1 0 386.385 2.735 10 30 GFEERM Cc1[nH]nc(S(=O)(=O)[N-]c2ccccc2)c1C(=O)Nc1cccc(C#N)c1 ZINC000097937909 222450749 /nfs/dbraw/zinc/45/07/49/222450749.db2.gz FHZPOIANXVBEIH-UHFFFAOYSA-N -1 0 381.417 2.643 10 30 GFEERM C[C@H](C#N)NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(F)cc2)c1 ZINC000150828515 655046951 /nfs/dbraw/zinc/04/69/51/655046951.db2.gz AONFTMQPABZRHG-SNVBAGLBSA-N -1 0 381.816 2.922 10 30 GFEERM CCOC(=O)[C@H]([N-]S(=O)(=O)c1ccccc1C#N)c1ccc(Cl)cc1 ZINC000192991170 552979645 /nfs/dbraw/zinc/97/96/45/552979645.db2.gz KHYGQFMJTZHBLD-MRXNPFEDSA-N -1 0 378.837 2.794 10 30 GFEERM Cc1cc(S(=O)(=O)[N-]C(=O)c2sccc2C#N)sc1Br ZINC000119094306 655290022 /nfs/dbraw/zinc/29/00/22/655290022.db2.gz IMNPFLCUOBFPGO-UHFFFAOYSA-N -1 0 391.293 2.871 10 30 GFEERM COc1cc(C=NNc2nnc3c4ccccc4[nH]c3n2)cc([N+](=O)[O-])c1[O-] ZINC000020228196 570248981 /nfs/dbraw/zinc/24/89/81/570248981.db2.gz WUYOASMXPIAVKX-QGMBQPNBSA-N -1 0 379.336 2.575 10 30 GFEERM C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1[C@@H](O)C(=O)[O-] ZINC000077292676 206210132 /nfs/dbraw/zinc/21/01/32/206210132.db2.gz ZYKVIEIIBMZQOC-NPMMDHGJSA-N -1 0 392.467 2.665 10 30 in-vitro GFEERM N#CCCN1CCN(c2ccc(C(=O)[O-])cc2NC(=O)c2ccc(F)cc2)CC1 ZINC000032946756 570316800 /nfs/dbraw/zinc/31/68/00/570316800.db2.gz CIEZGEASCGKBSO-UHFFFAOYSA-N -1 0 396.422 2.812 10 30 GFEERM Cc1ccc(S(=O)([O-])=NC(=O)Nc2ncc(Br)s2)cc1 ZINC000045339707 205096199 /nfs/dbraw/zinc/09/61/99/205096199.db2.gz XFLQMYNYRPUILJ-UHFFFAOYSA-N -1 0 376.257 2.929 10 30 in-vitro GFEERM C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1[C@H](O)C(=O)[O-] ZINC000077292681 205357721 /nfs/dbraw/zinc/35/77/21/205357721.db2.gz ZYKVIEIIBMZQOC-MCYIGWNCSA-N -1 0 392.467 2.665 10 30 in-vitro GFEERM C[C@@H](C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000118914550 291122451 /nfs/dbraw/zinc/12/24/51/291122451.db2.gz AIHZGBQMMTZCDW-XSSMFVGVSA-N -1 0 376.493 2.797 10 30 biogenic,in-vitro GFEERM Cc1nnc(/N=C2/S/C(=C/c3ccccc3OCC(=O)[O-])C(=O)N2C)s1 ZINC000016910051 207080398 /nfs/dbraw/zinc/08/03/98/207080398.db2.gz CBYAUIFZLITWQC-IQMJLNOESA-N -1 0 390.446 2.544 10 30 GFEERM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)C=Cc2ccc3c(c2)OCO3)cc1 ZINC000033345144 518477988 /nfs/dbraw/zinc/47/79/88/518477988.db2.gz NJDCTMUTJUEEMG-OQFOIZHKSA-N -1 0 388.401 2.732 10 30 GFEERM C=CCN1C(=O)/C(=C/c2cccc(OCC)c2OCC(=O)[O-])SC1=S ZINC000096868643 655032160 /nfs/dbraw/zinc/03/21/60/655032160.db2.gz WLZULZXXSZUOQU-LCYFTJDESA-N -1 0 379.459 2.936 10 30 GFEERM Cc1nnc(/N=C2/S/C(=C/c3ccc(OCC(=O)[O-])cc3)C(=O)N2C)s1 ZINC000016906640 207080283 /nfs/dbraw/zinc/08/02/83/207080283.db2.gz MVKYNPKBXSBMKY-IQMJLNOESA-N -1 0 390.446 2.544 10 30 GFEERM CC[C@H](C#N)[N-]S(=O)(=O)c1scc(Br)c1Br ZINC000179227841 552187869 /nfs/dbraw/zinc/18/78/69/552187869.db2.gz REPKXNNNWYNDRQ-RXMQYKEDSA-N -1 0 388.106 2.854 10 30 GFEERM COc1cc(/C=C2/Oc3cc(OCC(=O)[O-])ccc3C2=O)cc(OC)c1OC ZINC000002130529 206249783 /nfs/dbraw/zinc/24/97/83/206249783.db2.gz BLCUCBSJNHGPDF-GIDUJCDVSA-N -1 0 386.356 2.792 10 30 GFEERM N#CCCN1CCN(c2ccc(NC(=O)c3ccc(F)cc3)c(C(=O)[O-])c2)CC1 ZINC000045967644 526460527 /nfs/dbraw/zinc/46/05/27/526460527.db2.gz FKINPSPVAXLRTA-UHFFFAOYSA-N -1 0 396.422 2.812 10 30 GFEERM N#CCCN1CCN(c2ccc(C(=O)[O-])cc2NC(=O)c2cccs2)CC1 ZINC000032946965 570322598 /nfs/dbraw/zinc/32/25/98/570322598.db2.gz IWXZGYFEAGONGV-UHFFFAOYSA-N -1 0 384.461 2.734 10 30 GFEERM CCNC(=S)N=NCc1cc(Br)c([O-])c(Br)c1O ZINC000097475181 521508703 /nfs/dbraw/zinc/50/87/03/521508703.db2.gz VZEJIWBPZQGRAT-LNKIKWGQSA-N -1 0 397.092 2.852 10 30 GFEERM CC(C)Oc1ccc(C(=O)[N-]S(=O)(=O)Cc2ccccc2[N+](=O)[O-])cn1 ZINC000084622036 571027824 /nfs/dbraw/zinc/02/78/24/571027824.db2.gz JPVQBANVNWAIJN-UHFFFAOYSA-N -1 0 379.394 2.612 10 30 GFEERM C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)[N-]S(=O)(=O)c1cnn(C)c1 ZINC000048648407 654710922 /nfs/dbraw/zinc/71/09/22/654710922.db2.gz WASQWGDHIKRPIV-QMMMGPOBSA-N -1 0 378.237 2.840 10 30 GFEERM Cc1nnc(/N=C2/S/C(=C/c3cccc(OCC(=O)[O-])c3)C(=O)N2C)s1 ZINC000016909780 210198333 /nfs/dbraw/zinc/19/83/33/210198333.db2.gz ONDOCYGJVSDWCK-IQMJLNOESA-N -1 0 390.446 2.544 10 30 GFEERM N#Cc1ccsc1C(=O)[N-]S(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 ZINC000158611542 655107633 /nfs/dbraw/zinc/10/76/33/655107633.db2.gz TYLASXPOINUZKP-UHFFFAOYSA-N -1 0 385.348 2.629 10 30 GFEERM Cc1ccccc1S(=O)(=O)[N-]C(=O)[C@@H]1CCN(c2ccc(F)c(F)c2)C1=O ZINC000065763322 525326498 /nfs/dbraw/zinc/32/64/98/525326498.db2.gz KMAVRLHWZKCHHG-ZDUSSCGKSA-N -1 0 394.399 2.972 10 30 GFEERM C[C@H](C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000118914549 291122972 /nfs/dbraw/zinc/12/29/72/291122972.db2.gz AIHZGBQMMTZCDW-QYVBNZPWSA-N -1 0 376.493 2.797 10 30 biogenic,in-vitro GFEERM CN(c1ccccc1)c1nc(N)c2c(N)nc(SCC(=O)[O-])cc2c1C#N ZINC000002645147 209374138 /nfs/dbraw/zinc/37/41/38/209374138.db2.gz WOJPJHGXUWEURW-UHFFFAOYSA-N -1 0 380.433 2.610 10 30 GFEERM Cc1ccc(Br)cc1S(=O)(=O)[N-]C(=O)c1sccc1C#N ZINC000158604660 655107624 /nfs/dbraw/zinc/10/76/24/655107624.db2.gz OKSODJMVILNILE-UHFFFAOYSA-N -1 0 385.264 2.809 10 30 GFEERM C=CCN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)NC1=S ZINC000005725778 212081139 /nfs/dbraw/zinc/08/11/39/212081139.db2.gz UEMCCFOCBOPWRE-GXDHUFHOSA-N -1 0 383.385 2.668 10 30 GFEERM N#Cc1cccnc1N1CCN(C(=O)c2ccc(Cl)c(Cl)c2[O-])CC1 ZINC000106455661 551200067 /nfs/dbraw/zinc/20/00/67/551200067.db2.gz BBINUMUZCCDFTJ-UHFFFAOYSA-N -1 0 377.231 2.928 10 30 GFEERM NC(=S)n1[n-]c(-c2ccccc2)c(N=Nc2cccc(C(F)(F)F)c2)c1=O ZINC000013941941 221293239 /nfs/dbraw/zinc/29/32/39/221293239.db2.gz IDLIMHBMLFYGCM-UCQKPKSFSA-N -1 0 391.378 2.963 10 30 GFEERM Cc1ccccc1S(=O)(=O)[N-]C(=O)[C@H]1CCN(c2ccc(F)c(F)c2)C1=O ZINC000066503781 525325525 /nfs/dbraw/zinc/32/55/25/525325525.db2.gz KMAVRLHWZKCHHG-CYBMUJFWSA-N -1 0 394.399 2.972 10 30 GFEERM N#Cc1ccsc1C(=O)[N-]S(=O)(=O)c1ccc(F)c(C(F)(F)F)c1 ZINC000119137782 655291300 /nfs/dbraw/zinc/29/13/00/655291300.db2.gz KLRJJHMPCOGFJE-UHFFFAOYSA-N -1 0 378.328 2.896 10 30 GFEERM