smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=S(=O)(C/C(=N\[O-])c1ccccc1)c1ccccc1 ZINC000006514100 170208792 /nfs/dbraw/zinc/20/87/92/170208792.db2.gz WVUQXZSJMSIFGV-CCEZHUSRSA-N -1 3 275.329 2.339 1 30 CEEFHM CCc1cccc(NC(=O)CCCCC(=O)N[O-])c1 ZINC000049109994 521749134 /nfs/dbraw/zinc/74/91/34/521749134.db2.gz YIWRHWLVVQLQGU-UHFFFAOYSA-N -1 3 264.325 2.253 1 30 in-vivo CEEFHM COc1nc(C)nc(/N=C(\C)c2ccc([O-])cc2)n1 ZINC000096932879 185132110 /nfs/dbraw/zinc/13/21/10/185132110.db2.gz HQARDQLHSIVHOG-RIYZIHGNSA-N -1 3 258.281 2.035 1 30 CEEFHM CCCCCCCC[S@](=O)CC([O-])(O)C(F)(F)F ZINC000044386846 175169962 /nfs/dbraw/zinc/16/99/62/175169962.db2.gz STLHLJNIPYIZBS-GOSISDBHSA-N -1 3 290.347 2.339 1 30 CEEFHM O=C(NO)c1c([O-])cccc1OCc1ccc(F)cc1 ZINC000072113237 176318497 /nfs/dbraw/zinc/31/84/97/176318497.db2.gz RRHLMCDVAVYJBC-UHFFFAOYSA-N -1 3 277.251 2.229 1 30 CEEFHM CC(=O)C=Cc1c(=O)[n-]cnc1Oc1ccccc1C(C)=O ZINC000072177722 176334379 /nfs/dbraw/zinc/33/43/79/176334379.db2.gz BATOBHRXMQHFCJ-BQYQJAHWSA-N -1 3 298.298 2.367 1 30 CEEFHM CC(C)C[C@H](C(=O)N[O-])C(=O)NCc1ccc(Cl)cc1 ZINC000035276484 172096284 /nfs/dbraw/zinc/09/62/84/172096284.db2.gz LUOBGWSINJEFCD-LBPRGKRZSA-N -1 3 298.770 2.124 1 30 CEEFHM [O-]c1ccccc1NC(=S)N/N=C/c1ccc(O)cc1 ZINC000040872532 174426967 /nfs/dbraw/zinc/42/69/67/174426967.db2.gz MNHHMLBIGOJNJI-OQLLNIDSSA-N -1 3 287.344 2.418 1 30 CEEFHM O=C(C[C@@H](O)c1ccc(OCc2ccccc2)cc1)N[O-] ZINC000096931623 185132325 /nfs/dbraw/zinc/13/23/25/185132325.db2.gz VDLJOYYXZLZHFP-OAHLLOKOSA-N -1 3 287.315 2.195 1 30 CEEFHM CC(=O)C=Cc1c(=O)[n-]cnc1Oc1cccc(C(C)=O)c1 ZINC000072177908 176334187 /nfs/dbraw/zinc/33/41/87/176334187.db2.gz LDHPMJDFFSTPQH-VOTSOKGWSA-N -1 3 298.298 2.367 1 30 CEEFHM CCCCCCCC[S@@](=O)CC([O-])(O)C(F)(F)F ZINC000044386843 175170075 /nfs/dbraw/zinc/17/00/75/175170075.db2.gz STLHLJNIPYIZBS-SFHVURJKSA-N -1 3 290.347 2.339 1 30 CEEFHM O=C(CCCCCn1nncc1-c1ccccc1)N[O-] ZINC000096911138 185128896 /nfs/dbraw/zinc/12/88/96/185128896.db2.gz UERPGBWXIAEWMY-UHFFFAOYSA-N -1 3 274.324 2.011 1 30 CEEFHM CN(C)C(=S)N/N=C/c1c([O-])ccc2ccccc21 ZINC000045284131 175353718 /nfs/dbraw/zinc/35/37/18/175353718.db2.gz GXWCRFKQRHUBRZ-OQLLNIDSSA-N -1 3 273.361 2.315 1 30 CEEFHM CC(=O)C=Cc1c(=O)[n-]cnc1Oc1ccc(C)cc1 ZINC000072177538 176334211 /nfs/dbraw/zinc/33/42/11/176334211.db2.gz LYJNZBRAJCHDGK-VMPITWQZSA-N -1 3 270.288 2.473 1 30 CEEFHM CC(C)CCN1c2ccccc2C[C@@H](CC(=O)N[O-])C1=O ZINC000029251225 581092660 /nfs/dbraw/zinc/09/26/60/581092660.db2.gz RSHHXNLAUYYINK-ZDUSSCGKSA-N -1 3 290.363 2.134 1 30 CEEFHM C=C(C)[C@H]1CC2=C(O1)C(=O)c1cccc([O-])c1C2=O ZINC000005847936 170146928 /nfs/dbraw/zinc/14/69/28/170146928.db2.gz IBEJQTNPERQUOA-LLVKDONJSA-N -1 3 256.257 2.390 1 30 CEEFHM N#Cc1cc(-c2cc(=O)[n-]c(N)n2)ccc1OCC1CCC1 ZINC000095580685 185010974 /nfs/dbraw/zinc/01/09/74/185010974.db2.gz TWVLUAPBRGUKPH-UHFFFAOYSA-N -1 3 296.330 2.070 1 30 CEEFHM O=C(NO)c1cc(OCc2ccc(F)cc2)ccc1[O-] ZINC000072113236 176318184 /nfs/dbraw/zinc/31/81/84/176318184.db2.gz OPESRDPOIUTJAO-UHFFFAOYSA-N -1 3 277.251 2.229 1 30 CEEFHM CC(C)(C)COc1ccc(-c2cc(=O)[n-]c(N)n2)cc1C#N ZINC000095581311 185011027 /nfs/dbraw/zinc/01/10/27/185011027.db2.gz YBDNYXISOWDDEI-UHFFFAOYSA-N -1 3 298.346 2.316 1 30 CEEFHM C[C@@H]1C2=C(OC1(C)C)c1cccc([O-])c1C(=O)C2=O ZINC000169312051 188656670 /nfs/dbraw/zinc/65/66/70/188656670.db2.gz YALVVRYNAKBQJI-SSDOTTSWSA-N -1 3 258.273 2.314 1 30 CEEFHM CC(C)Cc1ccc([C@@H](C)C2=NN[C@@H]([S-])N2N)cc1 ZINC000049525731 519445992 /nfs/dbraw/zinc/44/59/92/519445992.db2.gz IZEFZUCZNNMXNX-QMTHXVAHSA-N -1 3 278.425 2.294 1 30 CEEFHM CCCC[C@H](CC(=O)N[O-])S(=O)(=O)C1CCCCC1 ZINC000013808901 581092696 /nfs/dbraw/zinc/09/26/96/581092696.db2.gz LUHJAOVICRNTRC-GFCCVEGCSA-N -1 3 291.413 2.188 1 30 in-vivo CEEFHM CC(C)[C@@H](C)Oc1ccc(-c2cc(=O)[n-]c(N)n2)cc1C#N ZINC000095583080 185012920 /nfs/dbraw/zinc/01/29/20/185012920.db2.gz VHISTUKYGXOSPD-SNVBAGLBSA-N -1 3 298.346 2.314 1 30 CEEFHM CN(/N=C/c1c([O-])ccc2ccccc21)C(N)=S ZINC000045253475 175336939 /nfs/dbraw/zinc/33/69/39/175336939.db2.gz PRVLJSIFSDWAEA-OVCLIPMQSA-N -1 3 259.334 2.055 1 30 CEEFHM O=C(CCCC1CCN(C(=O)c2ccccc2)CC1)N[O-] ZINC000071330974 176124888 /nfs/dbraw/zinc/12/48/88/176124888.db2.gz SIRSPPXZWMMTQY-UHFFFAOYSA-N -1 3 290.363 2.215 1 30 CEEFHM CC1(C)C=CC2=C(O1)C(=O)c1cccc([O-])c1C2=O ZINC000029135586 171588083 /nfs/dbraw/zinc/58/80/83/171588083.db2.gz HSXZMRFWNYJCEM-UHFFFAOYSA-N -1 3 256.257 2.390 1 30 CEEFHM C=C1Cc2cc3cc(OC)cc([O-])c3c(O)c2C(=O)O1 ZINC000006017938 560204272 /nfs/dbraw/zinc/20/42/72/560204272.db2.gz GEZBDPPVXYFNMG-UHFFFAOYSA-N -1 3 272.256 2.486 1 30 biogenic,in-vitro CEEFHM O=C(NO)c1cccc(OCc2ccc(F)cc2)c1[O-] ZINC000072108008 176317254 /nfs/dbraw/zinc/31/72/54/176317254.db2.gz RKZRGPUYXZZRTE-UHFFFAOYSA-N -1 3 277.251 2.229 1 30 CEEFHM N#Cc1c(NN)[n-]c(=S)nc1-c1ccc(F)cc1 ZINC000096932764 185132233 /nfs/dbraw/zinc/13/22/33/185132233.db2.gz VIYZUAJNMVKGNF-UHFFFAOYSA-N -1 3 261.285 2.103 1 30 CEEFHM C[C@@H]1OC2=C(C(=O)C(=O)c3c([O-])cccc32)C1(C)C ZINC000006037266 170170140 /nfs/dbraw/zinc/17/01/40/170170140.db2.gz XAPITIDJHKPXLY-ZETCQYMHSA-N -1 3 258.273 2.314 1 30 CEEFHM Cc1ccc(NC(=O)CCCCC(=O)N[O-])c(C)c1 ZINC000049070635 525033143 /nfs/dbraw/zinc/03/31/43/525033143.db2.gz ITHRXJHJBAWJPC-UHFFFAOYSA-N -1 3 264.325 2.308 1 30 in-vivo CEEFHM CC(C)COc1ccc(-c2cc(=O)[n-]cn2)cc1C#N ZINC000095583313 185011810 /nfs/dbraw/zinc/01/18/10/185011810.db2.gz YPKLRTWFGKNQCV-UHFFFAOYSA-N -1 3 269.304 2.343 1 30 CEEFHM COc1nc(C)nc(/N=C(\C)c2ccccc2[O-])n1 ZINC000096932878 185132403 /nfs/dbraw/zinc/13/24/03/185132403.db2.gz WYLDVKAFDHEZMN-RIYZIHGNSA-N -1 3 258.281 2.035 1 30 CEEFHM C=C(C)[C@@H](O)Cc1c(OC)cc([O-])c2c(=O)cc(C)oc12 ZINC000015273914 560230150 /nfs/dbraw/zinc/23/01/50/560230150.db2.gz HPHRKLAQYUCXBZ-NSHDSACASA-N -1 3 290.315 2.295 1 30 biogenic,in-vitro CEEFHM C=C(C)[C@@H](O)Cc1c(OC)cc(=O)c2c([O-])cc(C)oc1-2 ZINC000015273914 560230151 /nfs/dbraw/zinc/23/01/51/560230151.db2.gz HPHRKLAQYUCXBZ-NSHDSACASA-N -1 3 290.315 2.295 1 30 biogenic,in-vitro CEEFHM CCCC[C@@H](CC(=O)N[O-])S(=O)(=O)C1CCCCC1 ZINC000013808899 581092780 /nfs/dbraw/zinc/09/27/80/581092780.db2.gz LUHJAOVICRNTRC-LBPRGKRZSA-N -1 3 291.413 2.188 1 30 in-vivo CEEFHM O=C(C[C@@H](CCO)c1ccc(Cl)cc1Cl)N[O-] ZINC000095586926 185011807 /nfs/dbraw/zinc/01/18/07/185011807.db2.gz WWKGAIHIFOJBCT-SSDOTTSWSA-N -1 3 278.135 2.355 1 30 CEEFHM CC(C)[C@H](C)Oc1ccc(-c2cc(=O)[n-]c(N)n2)cc1C#N ZINC000095583081 185013215 /nfs/dbraw/zinc/01/32/15/185013215.db2.gz VHISTUKYGXOSPD-JTQLQIEISA-N -1 3 298.346 2.314 1 30 CEEFHM C=CCCNC(=O)c1ncoc1-c1ccc([O-])c(O)c1 ZINC000040392434 174252342 /nfs/dbraw/zinc/25/23/42/174252342.db2.gz XNRLDRIQXQVTPN-UHFFFAOYSA-N -1 3 274.276 2.059 1 30 CEEFHM CC(/C=C/C(=O)NCCCC(=O)N[O-])=C\c1ccccc1 ZINC000040421923 174257782 /nfs/dbraw/zinc/25/77/82/174257782.db2.gz FUYOFGPPVLTBJP-OKLKQMLOSA-N -1 3 288.347 2.048 1 30 CEEFHM CC(C)C[C@H](C(=O)N[O-])C(=O)N1CCCc2ccccc21 ZINC000036350351 134820433 /nfs/dbraw/zinc/82/04/33/134820433.db2.gz DUTMMGOTPCTIIS-CYBMUJFWSA-N -1 3 290.363 2.134 1 30 CEEFHM Cc1ccc(SCC=NNc2nc([O-])cs2)cc1 ZINC000045254409 175336731 /nfs/dbraw/zinc/33/67/31/175336731.db2.gz UHEBJIDHFIIKKT-MLPAPPSSSA-N -1 3 279.390 2.292 1 30 CEEFHM CC(=O)C=Cc1c(Oc2cccc(C#N)c2)nc[n-]c1=O ZINC000072175098 176334048 /nfs/dbraw/zinc/33/40/48/176334048.db2.gz CKMUONQWFJZWIR-AATRIKPKSA-N -1 3 281.271 2.036 1 30 CEEFHM O=C(Nc1ccccc1)N[C@H](C(=O)N[O-])c1ccccc1 ZINC000095562244 185009591 /nfs/dbraw/zinc/00/95/91/185009591.db2.gz MZPFJMUWIXYFLR-ZDUSSCGKSA-N -1 3 285.303 2.055 1 30 CEEFHM O=C1c2c(cc([O-])c(O)c2O)O/C1=C/c1ccccc1 ZINC000014775512 290847710 /nfs/dbraw/zinc/84/77/10/290847710.db2.gz DYDUQRQYDQHKJU-IZZDOVSWSA-N -1 3 270.240 2.420 1 30 biogenic,in-vitro CEEFHM CC(=O)C=Cc1c(Oc2ccc(C#N)cc2)nc[n-]c1=O ZINC000072177909 176334358 /nfs/dbraw/zinc/33/43/58/176334358.db2.gz IWGJIEBGQXSUJG-FARCUNLSSA-N -1 3 281.271 2.036 1 30 CEEFHM C=C(C(C)=O)C(=CC1=C(O)C=C([O-])C1C)CCC(C)=O ZINC000070454920 290836612 /nfs/dbraw/zinc/83/66/12/290836612.db2.gz FXKIBGQZUPCDFY-ZDUSSCGKSA-N -1 3 276.332 2.366 1 30 biogenic,in-vitro CEEFHM CC1=C(Br)C(=O)c2c([O-])ccc(O)c2C1=O ZINC000006483533 170204841 /nfs/dbraw/zinc/20/48/41/170204841.db2.gz QPNOZWAJMCSURZ-UHFFFAOYSA-N -1 3 283.077 2.146 1 30 CEEFHM CC1=C(Br)C(=O)c2c(O)ccc([O-])c2C1=O ZINC000006483533 170204843 /nfs/dbraw/zinc/20/48/43/170204843.db2.gz QPNOZWAJMCSURZ-UHFFFAOYSA-N -1 3 283.077 2.146 1 30 CEEFHM CC(C)CCN1c2ccccc2C[C@H](CC(=O)N[O-])C1=O ZINC000029251218 581092704 /nfs/dbraw/zinc/09/27/04/581092704.db2.gz RSHHXNLAUYYINK-CYBMUJFWSA-N -1 3 290.363 2.134 1 30 CEEFHM O=C(/C=C1\C(=O)Nc2ccccc21)c1ccc([O-])c(O)c1 ZINC000071329286 176123928 /nfs/dbraw/zinc/12/39/28/176123928.db2.gz JXVRJGNYHMYCDJ-FLIBITNWSA-N -1 3 281.267 2.316 1 30 CEEFHM CC(C)Cc1ccc([C@H](C)C2=NN[C@H]([S-])N2N)cc1 ZINC000049525730 519448223 /nfs/dbraw/zinc/44/82/23/519448223.db2.gz IZEFZUCZNNMXNX-HZMBPMFUSA-N -1 3 278.425 2.294 1 30 CEEFHM COC(/C=C/c1ccc([O-])cc1)=C1\C(=O)C=C(C)C1=O ZINC000043544002 175064362 /nfs/dbraw/zinc/06/43/62/175064362.db2.gz VGIDWNXMTPNWFJ-PLPBUEGTSA-N -1 3 270.284 2.404 1 30 CEEFHM CC(=O)C=Cc1c(=O)[n-]cnc1Oc1ccc(F)cc1 ZINC000072176207 176334087 /nfs/dbraw/zinc/33/40/87/176334087.db2.gz ZQJCDRBQFXCJDT-FARCUNLSSA-N -1 3 274.251 2.304 1 30 CEEFHM CC(C)c1ccc(C#CC(=O)[N-]C2=NCCS2)cc1 ZINC000095755540 185026351 /nfs/dbraw/zinc/02/63/51/185026351.db2.gz LDTPZMRFVCGFOQ-UHFFFAOYSA-N -1 3 272.373 2.381 1 30 CEEFHM CCCCCCC[C@@H]1Oc2oc(C)c([O-])c2[C@H](O)[C@@]1(C)O ZINC000044280455 175158755 /nfs/dbraw/zinc/15/87/55/175158755.db2.gz YVCGKKHYXVEPMA-KHJVZFFJSA-N -1 3 298.379 2.057 1 30 CEEFHM O=C1Nc2ncccc2/C1=C1/Nc2ccccc2/C1=N\[O-] ZINC000049785138 527091983 /nfs/dbraw/zinc/09/19/83/527091983.db2.gz WXLOGFLGOBYLPE-MDWFKHSNSA-N -1 3 278.271 2.049 1 30 in-vivo CEEFHM Cc1cc2c(cc1[O-])C1=CC(=O)[C@@H](O)C(C)(C)[C@H]1CC2=O ZINC000102095481 185769999 /nfs/dbraw/zinc/76/99/99/185769999.db2.gz LBNRPGWLEIKUBN-BLLLJJGKSA-N -1 3 286.327 2.256 1 30 CEEFHM CON=c1nc(Cl)[n-]c(NC2(C#N)CCCCC2)n1 ZINC000096923747 185131264 /nfs/dbraw/zinc/13/12/64/185131264.db2.gz YJWVKCOSHVINMZ-UHFFFAOYSA-N -1 3 282.735 2.137 1 30 CEEFHM C[C@H]1OC2=C(C(=O)C(=O)c3c([O-])cccc32)C1(C)C ZINC000006030517 170169981 /nfs/dbraw/zinc/16/99/81/170169981.db2.gz XAPITIDJHKPXLY-SSDOTTSWSA-N -1 3 258.273 2.314 1 30 CEEFHM O=C(Cc1ccc(OCCc2ccccc2)cc1)N[O-] ZINC000072138582 176322736 /nfs/dbraw/zinc/32/27/36/176322736.db2.gz LJMBSDMRFKFQDW-UHFFFAOYSA-N -1 3 271.316 2.356 1 30 CEEFHM CC(C)C[C@@H](C(=O)N[O-])C(=O)N1CCCc2ccccc21 ZINC000036350350 134819929 /nfs/dbraw/zinc/81/99/29/134819929.db2.gz DUTMMGOTPCTIIS-ZDUSSCGKSA-N -1 3 290.363 2.134 1 30 CEEFHM O=C(C[C@H](O)c1ccc(OCc2ccccc2)cc1)N[O-] ZINC000096931625 185131906 /nfs/dbraw/zinc/13/19/06/185131906.db2.gz VDLJOYYXZLZHFP-HNNXBMFYSA-N -1 3 287.315 2.195 1 30 CEEFHM O=S(=O)(C/C(=N/[O-])c1ccccc1)c1ccccc1 ZINC000105488436 186061368 /nfs/dbraw/zinc/06/13/68/186061368.db2.gz WVUQXZSJMSIFGV-PFONDFGASA-N -1 3 275.329 2.339 1 30 CEEFHM CC(C)Cc1ccc([C@@H](C)C2=NN[C@H]([S-])N2N)cc1 ZINC000049525729 519444716 /nfs/dbraw/zinc/44/47/16/519444716.db2.gz IZEFZUCZNNMXNX-YGRLFVJLSA-N -1 3 278.425 2.294 1 30 CEEFHM [O-]/N=C/C(=N\N=C\N1CCCCC1)c1ccccc1 ZINC000000340469 361163005 /nfs/dbraw/zinc/16/30/05/361163005.db2.gz RMRUKQISIPAHGI-LTXKTNOBSA-N -1 3 258.325 2.365 1 30 CEEFHM C[C@H](O)C=C1C(=O)c2ccccc2C([O-])=C1Br ZINC000095557741 185009017 /nfs/dbraw/zinc/00/90/17/185009017.db2.gz HFPCBXPENDKPMO-ZETCQYMHSA-N -1 3 295.132 2.486 1 30 CEEFHM C[C@H]1O[C@@H](C)CC2=C1C(=O)c1c([O-])cccc1C2=O ZINC000045352378 175361831 /nfs/dbraw/zinc/36/18/31/175361831.db2.gz PPEBHGFEKAUPBT-JGVFFNPUSA-N -1 3 258.273 2.265 1 30 CEEFHM C=CC[C@@H](Cc1cc2cc(C)ccc2oc1=O)C(=O)N[O-] ZINC000028979010 171582861 /nfs/dbraw/zinc/58/28/61/171582861.db2.gz JSQFQIGSGKOPJH-NSHDSACASA-N -1 3 287.315 2.342 1 30 CEEFHM CC(C)Cc1ccc([C@H](C)C2=NN[C@@H]([S-])N2N)cc1 ZINC000049525732 519448292 /nfs/dbraw/zinc/44/82/92/519448292.db2.gz IZEFZUCZNNMXNX-IINYFYTJSA-N -1 3 278.425 2.294 1 30 CEEFHM COC(=O)N=c1[n-]c(C#Cc2cccnc2)cs1 ZINC000013680934 170577015 /nfs/dbraw/zinc/57/70/15/170577015.db2.gz QKHXQXHPUBWGJS-UHFFFAOYSA-N -1 3 259.290 2.116 1 30 CEEFHM Oc1cccc(C=NNC([S-])=Nc2cccnc2)c1O ZINC000008687988 170345802 /nfs/dbraw/zinc/34/58/02/170345802.db2.gz HXIMYTSGBYXOQJ-VIZOYTHASA-N -1 3 288.332 2.225 1 30 CEEFHM CC(C)C[C@@H](C(=O)N[O-])C(=O)NCc1ccc(Cl)cc1 ZINC000035276489 172096278 /nfs/dbraw/zinc/09/62/78/172096278.db2.gz LUOBGWSINJEFCD-GFCCVEGCSA-N -1 3 298.770 2.124 1 30 CEEFHM COc1cc([O-])c2c(ccc3c2C(=O)C(OC)=CC3=O)c1 ZINC000014447744 560221591 /nfs/dbraw/zinc/22/15/91/560221591.db2.gz KYOONHCJRPIMJE-UHFFFAOYSA-N -1 3 284.267 2.463 1 30 biogenic,in-vitro CEEFHM C[C@@H](O)C=C1C(=O)c2ccccc2C([O-])=C1Br ZINC000095557742 185009246 /nfs/dbraw/zinc/00/92/46/185009246.db2.gz HFPCBXPENDKPMO-SSDOTTSWSA-N -1 3 295.132 2.486 1 30 CEEFHM C=CC[C@]1(O)c2cccc([O-])c2C(=O)c2cccc(O)c21 ZINC000005852868 170147419 /nfs/dbraw/zinc/14/74/19/170147419.db2.gz SQDOVFPVYLNGRT-KRWDZBQOSA-N -1 3 282.295 2.454 1 30 CEEFHM