smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C=CC(=O)c2cc(C(C)=O)c(O)cc2[O-])cc1 ZINC000083263497 185221722 /nfs/dbraw/zinc/22/17/22/185221722.db2.gz YUXJUMJXMFYOPQ-YVMONPNESA-N -1 0 312.321 3.205 10 30 DGEERM CCCCCCCCCC[C@H](C(=O)OCC)S(=O)(=O)[O-] ZINC000082059962 192353091 /nfs/dbraw/zinc/35/30/91/192353091.db2.gz RYUUWERBZOQLTL-CYBMUJFWSA-N -1 0 308.440 3.337 10 30 DGEERM CC#CCCCC(=O)N=c1nc(-c2sccc2C)[n-]s1 ZINC000472281465 244295125 /nfs/dbraw/zinc/29/51/25/244295125.db2.gz TZJLPUYOYAGIGO-UHFFFAOYSA-N -1 0 305.428 3.129 10 30 DGEERM CCCCC(=O)Nc1sc2c(c1C#N)[C@@H](C(=O)[O-])CCC2 ZINC000019754202 182143699 /nfs/dbraw/zinc/14/36/99/182143699.db2.gz QFOPMZQFVHYZOX-VIFPVBQESA-N -1 0 306.387 3.253 10 30 DGEERM C=C(C)C[C@H](NC(=O)Nc1cccc(CSC)c1)C(=O)[O-] ZINC000600959477 400194395 /nfs/dbraw/zinc/19/43/95/400194395.db2.gz XTQLLKFXRQQZPA-ZDUSSCGKSA-N -1 0 308.403 3.091 10 30 DGEERM C=CCCC1(CNC(=O)[C@@H](C)S[C@H](C)C(=O)[O-])CCCC1 ZINC000601989772 400394724 /nfs/dbraw/zinc/39/47/24/400394724.db2.gz CFEJUEUHZFHCCG-CHWSQXEVSA-N -1 0 313.463 3.224 10 30 DGEERM C=CCOCCCNC(=O)CCc1ccc2ccccc2c1O ZINC000618525771 400611815 /nfs/dbraw/zinc/61/18/15/400611815.db2.gz LZXUFMFRXPXGLM-UHFFFAOYSA-N -1 0 313.397 3.187 10 30 DGEERM N#CC1(c2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3[O-])cc2)CC1 ZINC000180880316 400886640 /nfs/dbraw/zinc/88/66/40/400886640.db2.gz LLUDMQIGXUKSGM-UHFFFAOYSA-N -1 0 323.308 3.108 10 30 DGEERM Cc1cnc2c(cccc2S(=O)(=O)[N-]C(=O)C2CC(C)C2)c1 ZINC000084844271 401160970 /nfs/dbraw/zinc/16/09/70/401160970.db2.gz AHAXPHAVOJJYIC-UHFFFAOYSA-N -1 0 318.398 3.235 10 30 DGEERM CC1CC(C(=O)[N-]S(=O)(=O)c2ccc3c(c2)CCCC3)C1 ZINC000084844397 401161150 /nfs/dbraw/zinc/16/11/50/401161150.db2.gz FEDVEUOLDFHXAR-UHFFFAOYSA-N -1 0 307.415 3.257 10 30 DGEERM C=CCCSCCNc1cc(C)c([N+](=O)[O-])c(C(=O)[O-])c1 ZINC000594736298 401165577 /nfs/dbraw/zinc/16/55/77/401165577.db2.gz OYSGJARNRCCSOL-UHFFFAOYSA-N -1 0 310.375 3.323 10 30 DGEERM C=C(C)C[C@@H](NC(=O)N[C@@H]1CCc2c1cccc2Cl)C(=O)[O-] ZINC000630473160 401276856 /nfs/dbraw/zinc/27/68/56/401276856.db2.gz DESJYSAAZVLNNB-ZIAGYGMSSA-N -1 0 322.792 3.046 10 30 DGEERM C=C(C)C[C@@H](NC(=O)Nc1ccc(OCC2CC2)cc1)C(=O)[O-] ZINC000630547378 401286112 /nfs/dbraw/zinc/28/61/12/401286112.db2.gz DCKKLPKZHQWQLU-OAHLLOKOSA-N -1 0 318.373 3.016 10 30 DGEERM C=C(C)C[C@@H](C)C(=O)Nc1ccc(O[C@H](C)C(=O)[O-])c(F)c1 ZINC000630260604 401227478 /nfs/dbraw/zinc/22/74/78/401227478.db2.gz LLHCOQDRYSBIHN-GHMZBOCLSA-N -1 0 309.337 3.218 10 30 DGEERM C=C(C)C[C@@H](NC(=O)CCc1ccc2ccccc2c1)C(=O)[O-] ZINC000630325398 401246297 /nfs/dbraw/zinc/24/62/97/401246297.db2.gz JNTXYTSAYRYEDF-QGZVFWFLSA-N -1 0 311.381 3.308 10 30 DGEERM N#C[C@@H](NC(=O)c1cc(Cl)c2ccccc2c1[O-])C1CC1 ZINC000179556034 228352736 /nfs/dbraw/zinc/35/27/36/228352736.db2.gz KQMFSMSIJRXQNT-CQSZACIVSA-N -1 0 300.745 3.231 10 30 DGEERM CCOc1cccnc1C([O-])=C(C#N)c1nc2ccccc2o1 ZINC000179988003 228354008 /nfs/dbraw/zinc/35/40/08/228354008.db2.gz AKXBPVNHFXBWHN-NSHDSACASA-N -1 0 307.309 3.112 10 30 DGEERM Cc1ccc(C#N)cc1S(=O)(=O)[N-]c1nc(C(C)C)cs1 ZINC000070432145 425972403 /nfs/dbraw/zinc/97/24/03/425972403.db2.gz ZSUXGLYOCISVEO-UHFFFAOYSA-N -1 0 321.427 3.247 10 30 DGEERM CCc1nc(C(F)(F)C(F)(F)C(F)(F)F)ncc1C(=O)[O-] ZINC000008699852 431405640 /nfs/dbraw/zinc/40/56/40/431405640.db2.gz KIALXFKXCIMOMK-UHFFFAOYSA-N -1 0 320.164 3.027 10 30 DGEERM C[C@@H](CO)C1=C([O-])C(=O)c2c(ccc3c2CCCC3(C)C)C1=O ZINC000018083780 431614626 /nfs/dbraw/zinc/61/46/26/431614626.db2.gz PKEGICXVZMKJPR-JTQLQIEISA-N -1 0 314.381 3.120 10 30 biogenic DGEERM CCCCC[C@@H]1CC(=O)C(Br)=C([O-])[C@@H]1C(=O)OC ZINC000100222477 431980915 /nfs/dbraw/zinc/98/09/15/431980915.db2.gz MPDHSQSUKUELJW-PSASIEDQSA-N -1 0 319.195 3.109 10 30 DGEERM Cc1cc(C#N)ccc1S(=O)(=O)Nc1ccc2cc[nH]c2c1 ZINC000193483572 432475203 /nfs/dbraw/zinc/47/52/03/432475203.db2.gz GXZXUDKFPCFUFK-UHFFFAOYSA-N -1 0 311.366 3.149 10 30 DGEERM C=CCC[C@H](NC(=O)c1sc(C2CCCC2)nc1C)C(=O)[O-] ZINC000262837439 432505082 /nfs/dbraw/zinc/50/50/82/432505082.db2.gz GOJQHPPNEMKHOX-LBPRGKRZSA-N -1 0 322.430 3.258 10 30 DGEERM C=CCC[C@@H](NC(=O)c1sc(C2CCCC2)nc1C)C(=O)[O-] ZINC000262837434 432505764 /nfs/dbraw/zinc/50/57/64/432505764.db2.gz GOJQHPPNEMKHOX-GFCCVEGCSA-N -1 0 322.430 3.258 10 30 DGEERM Cc1cc(C)c(C#N)c(N[C@@H](CCC(=O)[O-])Cc2ccccc2)n1 ZINC000263549418 432554986 /nfs/dbraw/zinc/55/49/86/432554986.db2.gz JQOQDROXQFSCIT-INIZCTEOSA-N -1 0 323.396 3.458 10 30 DGEERM C=CCC(C)(C)C(=O)N=c1nc(-c2cccc(OC)c2)[n-]s1 ZINC000449844131 433830050 /nfs/dbraw/zinc/83/00/50/433830050.db2.gz KDZRVRXKEXEKSZ-UHFFFAOYSA-N -1 0 317.414 3.176 10 30 DGEERM COc1ccc(OC)c(/N=C\c2cc([N+](=O)[O-])ccc2[O-])c1 ZINC000095938425 295174068 /nfs/dbraw/zinc/17/40/68/295174068.db2.gz RAKCKVWEBJWDQF-SXGWCWSVSA-N -1 0 302.286 3.068 10 30 DGEERM N#Cc1cc(SC(F)(F)F)c(C(=O)[O-])cc1OC(F)F ZINC000575386813 435034457 /nfs/dbraw/zinc/03/44/57/435034457.db2.gz IMTHSMMYVOEKQC-UHFFFAOYSA-N -1 0 313.203 3.470 10 30 DGEERM N#Cc1c(SC(F)(F)F)ccc(C(=O)[O-])c1OC(F)F ZINC000575386930 435034699 /nfs/dbraw/zinc/03/46/99/435034699.db2.gz QMBDFOMMSYSPLM-UHFFFAOYSA-N -1 0 313.203 3.470 10 30 DGEERM COC(=O)Cc1cc([S-])c(C#N)c(SC(F)(F)F)c1 ZINC000575393727 435035574 /nfs/dbraw/zinc/03/55/74/435035574.db2.gz RZRBUHALMYHDRH-UHFFFAOYSA-N -1 0 307.318 3.174 10 30 DGEERM CCC(CC)[C@](O)(C#Cc1ccccc1C(=O)[O-])C1(C#N)CC1 ZINC000584597262 337374356 /nfs/dbraw/zinc/37/43/56/337374356.db2.gz JGQIQYKKJUYLHK-LJQANCHMSA-N -1 0 311.381 3.207 10 30 DGEERM CC(C)(C)OC(=O)N[C@@H](c1ccc(C#N)cc1)C(C)(C)C(=O)[O-] ZINC000536959754 337868667 /nfs/dbraw/zinc/86/86/67/337868667.db2.gz UFQPTSRAWYFPMD-ZDUSSCGKSA-N -1 0 318.373 3.235 10 30 DGEERM C=C(CC)CNC(=O)N=c1nc(-c2sccc2C)[n-]s1 ZINC000455166565 534409571 /nfs/dbraw/zinc/40/95/71/534409571.db2.gz WMUAVVOGWZGBLQ-UHFFFAOYSA-N -1 0 308.432 3.085 10 30 DGEERM C=CCOc1ccc(C=C(C)c2nc(C)c(C#N)c(=O)[n-]2)cc1 ZINC000435338400 526830752 /nfs/dbraw/zinc/83/07/52/526830752.db2.gz CRYDSQUUQIIDSW-BENRWUELSA-N -1 0 307.353 3.075 10 30 DGEERM Cc1cccc(S(=O)(=O)[N-]C(=O)C=Cc2cccc(F)c2)c1 ZINC000073121470 660243819 /nfs/dbraw/zinc/24/38/19/660243819.db2.gz LOQFZFOJHSFZLU-CMDGGOBGSA-N -1 0 319.357 3.493 10 30 DGEERM C#CCOc1cccc([N-]S(=O)(=O)c2ccc(CC)s2)c1 ZINC000261467914 656790154 /nfs/dbraw/zinc/79/01/54/656790154.db2.gz ZMPJYYHRQMYHRT-UHFFFAOYSA-N -1 0 321.423 3.123 10 30 DGEERM Cc1ccc(CC(=O)[N-]S(=O)(=O)Cc2ccccc2)s1 ZINC000049004281 657330630 /nfs/dbraw/zinc/33/06/30/657330630.db2.gz WBMOSACFWCMJQA-UHFFFAOYSA-N -1 0 309.412 3.086 10 30 DGEERM O=[N+]([O-])c1ccc([O-])c(/C=N/Cc2ccn(C3CCCC3)n2)c1 ZINC000178984506 657380308 /nfs/dbraw/zinc/38/03/08/657380308.db2.gz KXTOAXKWYUDUSK-LICLKQGHSA-N -1 0 314.345 3.231 10 30 DGEERM CC(C)CCSCC(=O)[N-]S(=O)(=O)Cc1ccccc1 ZINC000049004287 661898291 /nfs/dbraw/zinc/89/82/91/661898291.db2.gz ZQELXXWLQCGDOJ-UHFFFAOYSA-N -1 0 315.460 3.252 10 30 DGEERM COc1cccc([C@@H]2C[C@H]2C(=O)Nc2cc(C#N)ccc2[O-])c1 ZINC000176393266 1087723232 /nfs/dbraw/zinc/72/32/32/1087723232.db2.gz GMMWCHFKQFPCCE-LSDHHAIUSA-N -1 0 308.337 3.015 10 30 DGEERM COc1c(C)cc(C=C(C)c2nc(C)c(C#N)c(=O)[n-]2)cc1C ZINC000435338494 238294430 /nfs/dbraw/zinc/29/44/30/238294430.db2.gz FPNKSMQEFZHCMK-WQLSENKSSA-N -1 0 309.369 3.136 10 30 DGEERM N#Cc1c(CC(=O)[O-])ccc(OC(F)(F)F)c1C(F)(F)F ZINC000514276394 400308304 /nfs/dbraw/zinc/30/83/04/400308304.db2.gz QOAHTZINASQVJN-UHFFFAOYSA-N -1 0 313.153 3.103 10 30 DGEERM C=CCCC1(CNC(=O)c2cncc(C(=O)[O-])c2)CCCC1 ZINC000630204347 401217217 /nfs/dbraw/zinc/21/72/17/401217217.db2.gz QCEIFEGVBVTUAQ-UHFFFAOYSA-N -1 0 302.374 3.036 10 30 DGEERM C=C(C)C[C@H](NC(=O)c1ccc(OC(C)(C)C)cc1)C(=O)[O-] ZINC000630319830 401244815 /nfs/dbraw/zinc/24/48/15/401244815.db2.gz ISVSHIADLLVJSO-AWEZNQCLSA-N -1 0 305.374 3.013 10 30 DGEERM C=C(C)C[C@@H](NC(=O)c1ccc(OC2CCCC2)cc1)C(=O)[O-] ZINC000630318694 401244965 /nfs/dbraw/zinc/24/49/65/401244965.db2.gz LPXIONDAIZOLCC-MRXNPFEDSA-N -1 0 317.385 3.157 10 30 DGEERM C=C(C)C[C@@H](NC(=O)c1oc2c(cccc2C)c1C)C(=O)[O-] ZINC000630326992 401247341 /nfs/dbraw/zinc/24/73/41/401247341.db2.gz UVYWUSHZRSWDGQ-CYBMUJFWSA-N -1 0 301.342 3.199 10 30 DGEERM C=C1C[C@H]2CC[C@@H](C1)N2C(=O)c1cnc2c(C)cccc2c1O ZINC000622180740 401355792 /nfs/dbraw/zinc/35/57/92/401355792.db2.gz VTPZOVRNHTYNLX-OKILXGFUSA-N -1 0 308.381 3.160 10 30 DGEERM C=CCCCCCNC(=O)[C@@](C)(CC(=O)[O-])c1ccsc1 ZINC000634844650 401358501 /nfs/dbraw/zinc/35/85/01/401358501.db2.gz PDTNIBOOCHAPFS-INIZCTEOSA-N -1 0 309.431 3.343 10 30 DGEERM C=CC[C@H]1CCN(C(=O)c2cccc(Br)c2[O-])C1 ZINC000628489598 401607069 /nfs/dbraw/zinc/60/70/69/401607069.db2.gz AUIHSXBTQYCZDW-JTQLQIEISA-N -1 0 310.191 3.193 10 30 DGEERM C=C1CCN(C(=O)c2cc(Br)c(F)cc2[O-])CC1 ZINC000294763653 434137740 /nfs/dbraw/zinc/13/77/40/434137740.db2.gz ZYWSHJPIZLKOIH-UHFFFAOYSA-N -1 0 314.154 3.086 10 30 DGEERM N#Cc1ccc(OC(F)F)c(C(=O)[O-])c1SC(F)(F)F ZINC000575386895 435034144 /nfs/dbraw/zinc/03/41/44/435034144.db2.gz NXQVQFWXJHJEBA-UHFFFAOYSA-N -1 0 313.203 3.470 10 30 DGEERM N#Cc1cc(CC(=O)[O-])c(OC(F)(F)F)cc1C(F)(F)F ZINC000575345201 435030552 /nfs/dbraw/zinc/03/05/52/435030552.db2.gz HFJJUWNRTBDFEJ-UHFFFAOYSA-N -1 0 313.153 3.103 10 30 DGEERM N#Cc1cc(C(F)(F)F)cc(CC(=O)[O-])c1OC(F)(F)F ZINC000575345231 435030675 /nfs/dbraw/zinc/03/06/75/435030675.db2.gz LNMPLWSTAAXZAI-UHFFFAOYSA-N -1 0 313.153 3.103 10 30 DGEERM CCc1cc([S-])c(I)c(CC#N)c1 ZINC000575703133 435047832 /nfs/dbraw/zinc/04/78/32/435047832.db2.gz REPMLPXXTUUGIP-UHFFFAOYSA-N -1 0 303.168 3.208 10 30 DGEERM CCCCCCCCCC1=C([O-])C2=C(OCCO2)C(=O)C1=O ZINC000584615502 337372781 /nfs/dbraw/zinc/37/27/81/337372781.db2.gz YIPZYCCWBVAHDU-UHFFFAOYSA-N -1 0 308.374 3.349 10 30 DGEERM C=CCCCCCNC(=O)N(C)[C@H](C(=O)[O-])c1ccccc1 ZINC000522011369 340562623 /nfs/dbraw/zinc/56/26/23/340562623.db2.gz XXYRBOKNHQLCKM-HNNXBMFYSA-N -1 0 304.390 3.200 10 30 DGEERM C=CCC(CC=C)C(=O)N[C@](C)(CC(=O)[O-])c1cccc(F)c1 ZINC000448996461 534571110 /nfs/dbraw/zinc/57/11/10/534571110.db2.gz RMTBUGLOJOSLDR-GOSISDBHSA-N -1 0 319.376 3.400 10 30 DGEERM Cc1cnc2c(cccc2S(=O)(=O)[N-]C(=O)C2CCCC2)c1 ZINC000045099162 534665825 /nfs/dbraw/zinc/66/58/25/534665825.db2.gz GCXAEDOQALHIKT-UHFFFAOYSA-N -1 0 318.398 3.379 10 30 DGEERM CCC[C@H](NC(=O)c1cc(C#N)c(SC)[n-]c1=O)C1CCC1 ZINC000458310056 535693877 /nfs/dbraw/zinc/69/38/77/535693877.db2.gz QKMDHKZGQDQJPO-ZDUSSCGKSA-N -1 0 319.430 3.079 10 30 DGEERM CC1(C(=O)[O-])CCN(c2ccc(Br)cc2C#N)CC1 ZINC000229156802 546272218 /nfs/dbraw/zinc/27/22/18/546272218.db2.gz SZSCGRXEFIEANT-UHFFFAOYSA-N -1 0 323.190 3.012 10 30 DGEERM N#Cc1ccc2ncc(/C=C/C(=O)c3ccc([O-])c(Cl)c3)n2c1 ZINC000119259846 621637947 /nfs/dbraw/zinc/63/79/47/621637947.db2.gz CYYSFVYHYRAZOE-HWKANZROSA-N -1 0 323.739 3.461 10 30 DGEERM O=C([N-][C@H](Cc1ccccc1)C(F)(F)F)C(F)(F)C(F)F ZINC000178236090 655723189 /nfs/dbraw/zinc/72/31/89/655723189.db2.gz MIYLCDWELYVCKR-MRVPVSSYSA-N -1 0 317.204 3.177 10 30 DGEERM Cc1ccc(S(=O)(=O)[N-]C(=O)CSC(C)(C)C)cc1C ZINC000075796771 656395331 /nfs/dbraw/zinc/39/53/31/656395331.db2.gz REJHDSGTALGEFI-UHFFFAOYSA-N -1 0 315.460 3.480 10 30 DGEERM CCCCCCNC(=O)C(C#N)=C([O-])c1cccc2cc[nH]c21 ZINC000173942980 659406445 /nfs/dbraw/zinc/40/64/45/659406445.db2.gz IMZZTPNQWWLJNT-HNNXBMFYSA-N -1 0 311.385 3.187 10 30 DGEERM COc1cc(C=CC(=O)c2sccc2[O-])cc2c1OCCO2 ZINC000184517145 660171019 /nfs/dbraw/zinc/17/10/19/660171019.db2.gz QGJGRFSCMMDRSY-NSCUHMNNSA-N -1 0 318.350 3.130 10 30 DGEERM Cc1[nH]c2ccccc2c1C([O-])=C(C#N)C(=O)[C@H]1C[C@H]1C1CC1 ZINC000246192577 662250528 /nfs/dbraw/zinc/25/05/28/662250528.db2.gz VSNYOYCOSPPLPF-SOUVJXGZSA-N -1 0 306.365 3.414 10 30 DGEERM O=C(/C=C\c1cocn1)c1cc(Br)cc(F)c1[O-] ZINC000588580347 1082740967 /nfs/dbraw/zinc/74/09/67/1082740967.db2.gz MQYXIDNGDKJVGX-UPHRSURJSA-N -1 0 312.094 3.178 10 30 DGEERM CCc1cccc2c(CC(=O)Nc3cc(C#N)ccc3[O-])c[nH]c21 ZINC000176393376 1087723419 /nfs/dbraw/zinc/72/34/19/1087723419.db2.gz CJMLWXCYOVSSJE-UHFFFAOYSA-N -1 0 319.364 3.489 10 30 DGEERM O=C([O-])c1cc(NN=Cc2cccc([N+](=O)[O-])c2)ccc1Cl ZINC000004920854 181172721 /nfs/dbraw/zinc/17/27/21/181172721.db2.gz AAQQETKTYDSHAO-LZYBPNLTSA-N -1 0 319.704 3.392 10 30 DGEERM C=C(C)C[C@H](NC(=O)N[C@H](C)c1ccc(SC)cc1)C(=O)[O-] ZINC000630481106 401278219 /nfs/dbraw/zinc/27/82/19/401278219.db2.gz CQFXYVSGFVVZFR-RISCZKNCSA-N -1 0 322.430 3.188 10 30 DGEERM C=C(C)C[C@H](NC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)[O-] ZINC000630543363 401285553 /nfs/dbraw/zinc/28/55/53/401285553.db2.gz BNBDIGDJCYGJPT-NSHDSACASA-N -1 0 316.279 3.246 10 30 DGEERM C=C(C)C[C@@H](NC(=O)Nc1cccc(C(C)(F)F)c1)C(=O)[O-] ZINC000630550646 401286807 /nfs/dbraw/zinc/28/68/07/401286807.db2.gz WKKUQFVHONSHSQ-GFCCVEGCSA-N -1 0 312.316 3.339 10 30 DGEERM C=CCCC(C)(C)CNC(=O)CCc1ccc(C(=O)[O-])cc1 ZINC000630313925 401243878 /nfs/dbraw/zinc/24/38/78/401243878.db2.gz MTHWHILFVHWGHC-UHFFFAOYSA-N -1 0 303.402 3.426 10 30 DGEERM C=C(C)C[C@H](NC(=O)CC1CC(c2ccccc2)C1)C(=O)[O-] ZINC000630319713 401244882 /nfs/dbraw/zinc/24/48/82/401244882.db2.gz GMKFPPGSIVDCCF-BCLQGDPASA-N -1 0 301.386 3.106 10 30 DGEERM C=CC(C)(C)CCNC(=O)N[C@H](C)[C@@H]1C[C@H](C(=O)[O-])C1(C)C ZINC000626774662 401413379 /nfs/dbraw/zinc/41/33/79/401413379.db2.gz LCQHOHDNDLVEET-FRRDWIJNSA-N -1 0 310.438 3.023 10 30 DGEERM Cc1nsc(N[C@H](CCC(=O)[O-])Cc2ccccc2)c1C#N ZINC000263551416 165877289 /nfs/dbraw/zinc/87/72/89/165877289.db2.gz LCXVRDDHZQKYNC-CYBMUJFWSA-N -1 0 315.398 3.211 10 30 DGEERM COc1ccc(/C=C/C(=O)c2c([O-])cc(O)cc2OC)cc1 ZINC000014726226 431595797 /nfs/dbraw/zinc/59/57/97/431595797.db2.gz YROJPKUFDFWHAO-VMPITWQZSA-N -1 0 300.310 3.011 10 30 biogenic,in-vitro DGEERM C=C(C)COCCNC(=O)c1ccc(Cl)c(Cl)c1[O-] ZINC000119648936 431714728 /nfs/dbraw/zinc/71/47/28/431714728.db2.gz CTYHAYMTPVOVFI-UHFFFAOYSA-N -1 0 304.173 3.022 10 30 DGEERM Cc1cc(S(=O)(=O)[N-]c2ccc(F)cc2C#N)c(C)s1 ZINC000183396079 432290693 /nfs/dbraw/zinc/29/06/93/432290693.db2.gz SSYRHFGQHLFORQ-UHFFFAOYSA-N -1 0 310.375 3.177 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CC(=Cc1ccc(F)cc1)C(=O)[N-]S(=O)(=O)C1CCCC1 ZINC000086055430 657061628 /nfs/dbraw/zinc/06/16/28/657061628.db2.gz BKDBOCVPUSLEKF-ZHACJKMWSA-N -1 0 311.378 3.458 10 30 DGEERM Cc1cccc(S(=O)(=O)[N-]C(=O)c2ccc(Cl)s2)c1 ZINC000048505654 657251329 /nfs/dbraw/zinc/25/13/29/657251329.db2.gz ZFPWTMYIYZXDCC-UHFFFAOYSA-N -1 0 315.803 3.403 10 30 DGEERM CCc1ccsc1C(=O)[N-]S(=O)(=O)c1cccc(C)c1 ZINC000049004089 657330619 /nfs/dbraw/zinc/33/06/19/657330619.db2.gz MJGRQADDTCNTAO-UHFFFAOYSA-N -1 0 309.412 3.312 10 30 DGEERM O=C(/C=C/c1c(Cl)nc2sccn12)c1ccc(O)cc1[O-] ZINC000156626272 658930975 /nfs/dbraw/zinc/93/09/75/658930975.db2.gz UAWOGCJWEKAIBC-ONEGZZNKSA-N -1 0 320.757 3.357 10 30 DGEERM Cc1ncccc1/C=C(\C(=O)C(=O)[O-])c1ccc2ccccc2n1 ZINC000171417672 659280245 /nfs/dbraw/zinc/28/02/45/659280245.db2.gz SRGIGZKEYCSTDP-PTNGSMBKSA-N -1 0 318.332 3.133 10 30 DGEERM Cc1ccc(C)c(S(=O)(=O)[N-]C(=O)CSC(C)(C)C)c1 ZINC000075779322 661946103 /nfs/dbraw/zinc/94/61/03/661946103.db2.gz CEAUDMYNJSVBBO-UHFFFAOYSA-N -1 0 315.460 3.480 10 30 DGEERM O=C([N-]S(=O)(=O)CC1CCCCC1)c1cccc2cc[nH]c21 ZINC000076905836 662004800 /nfs/dbraw/zinc/00/48/00/662004800.db2.gz CEXAQQKNTBHBFI-UHFFFAOYSA-N -1 0 320.414 3.383 10 30 DGEERM CC1(C)C(C(=O)[N-]S(=O)(=O)Cc2ccc(C#N)cc2)C1(C)C ZINC000080276276 662134532 /nfs/dbraw/zinc/13/45/32/662134532.db2.gz ORVQEHMYPPOCAC-UHFFFAOYSA-N -1 0 320.414 3.027 10 30 DGEERM Cc1ccc2nc3[n-]c(NN=Cc4cccc(F)c4)nnc-3c2c1 ZINC000064981167 190706460 /nfs/dbraw/zinc/70/64/60/190706460.db2.gz IOKXSVOPZWIDOJ-DJKKODMXSA-N -1 0 320.331 3.400 10 30 DGEERM COc1ccc([N+](=O)[O-])cc1/C=N/c1ccccc1C(=O)[O-] ZINC000005257227 181223012 /nfs/dbraw/zinc/22/30/12/181223012.db2.gz KHZQNGIAMGYZMG-CXUHLZMHSA-N -1 0 300.270 3.052 10 30 DGEERM COc1ccc(/C=C/C(=O)[O-])cc1COc1ccc(C#N)cc1 ZINC000006406409 181338095 /nfs/dbraw/zinc/33/80/95/181338095.db2.gz NUIQTDIYZOHOCV-WEVVVXLNSA-N -1 0 309.321 3.244 10 30 DGEERM Cc1cc(S(=O)(=O)[N-]c2cccc(C#N)c2)c(Cl)cc1F ZINC000120566531 284172553 /nfs/dbraw/zinc/17/25/53/284172553.db2.gz QGVPJWKRNIKFGC-UHFFFAOYSA-N -1 0 324.764 3.460 10 30 DGEERM C/C(=N\[O-])c1ccccc1NC(=O)c1ccc(Br)o1 ZINC000019485062 182125040 /nfs/dbraw/zinc/12/50/40/182125040.db2.gz VLOJKTNYQPOYFL-LZYBPNLTSA-N -1 0 323.146 3.493 10 30 DGEERM COC(=O)C(=C1OC([O-])=C(c2ccccc2)C1=O)c1ccccc1 ZINC000037867983 182933508 /nfs/dbraw/zinc/93/35/08/182933508.db2.gz NLQPTDHMZUGQCX-BMRADRMJSA-N -1 0 322.316 3.097 10 30 biogenic,in-vitro DGEERM CCc1cc(C#N)ccc1NC(=O)c1cnc2ccccc2c1O ZINC000113738479 400381200 /nfs/dbraw/zinc/38/12/00/400381200.db2.gz FRSUPSVPOJCUFM-UHFFFAOYSA-N -1 0 317.348 3.214 10 30 DGEERM C=C[C@H]1CCCCN1C(=O)N=c1nc(-c2ccsc2)[n-]s1 ZINC000579434028 400339336 /nfs/dbraw/zinc/33/93/36/400339336.db2.gz DWQHHSIODSRTTH-NSHDSACASA-N -1 0 320.443 3.261 10 30 DGEERM N#CCC[C@@H](NC(=O)c1c([O-])cc(F)cc1F)c1ccccc1 ZINC000121003343 400450507 /nfs/dbraw/zinc/45/05/07/400450507.db2.gz NRWVCXKIWKYWAC-CQSZACIVSA-N -1 0 316.307 3.445 10 30 DGEERM C=C(C)C[C@H](NC(=O)N[C@H](C)c1cc(C)sc1C)C(=O)[O-] ZINC000630470909 401276032 /nfs/dbraw/zinc/27/60/32/401276032.db2.gz MMRVXJVWYKJYCN-MFKMUULPSA-N -1 0 310.419 3.145 10 30 DGEERM C=C(C)C[C@H](NC(=O)Nc1cccc(OCCC)c1)C(=O)[O-] ZINC000630543257 401285391 /nfs/dbraw/zinc/28/53/91/401285391.db2.gz CGWIJJMWVNFQOT-AWEZNQCLSA-N -1 0 306.362 3.016 10 30 DGEERM C=C(C)C[C@H](NC(=O)Nc1ccc2[nH]c(C)cc2c1)C(=O)[O-] ZINC000630544529 401285510 /nfs/dbraw/zinc/28/55/10/401285510.db2.gz GWEPDBKUWYHBAM-AWEZNQCLSA-N -1 0 301.346 3.017 10 30 DGEERM C=C(C)C[C@H](NC(=O)[C@H]1C[C@@H]1c1ccc2ccccc2c1)C(=O)[O-] ZINC000630320491 401244943 /nfs/dbraw/zinc/24/49/43/401244943.db2.gz XNSBOMMWPJIYBW-SQNIBIBYSA-N -1 0 323.392 3.479 10 30 DGEERM C=C(C)C[C@H](NC(=O)CCCc1ccc(Cl)cc1)C(=O)[O-] ZINC000630327166 401247812 /nfs/dbraw/zinc/24/78/12/401247812.db2.gz XRKOKQICPACUDX-AWEZNQCLSA-N -1 0 309.793 3.198 10 30 DGEERM C=C(C)C[C@H](C)C(=O)N1[C@@H](C(=O)[O-])CC[C@H]1c1ccccc1 ZINC000621589435 401258870 /nfs/dbraw/zinc/25/88/70/401258870.db2.gz WSYIJJJOYMXLHT-CWRNSKLLSA-N -1 0 301.386 3.406 10 30 DGEERM C=CC(C)(C)CCNC(=O)N[C@@H](C)[C@@H]1C[C@H](C(=O)[O-])C1(C)C ZINC000626774663 401413624 /nfs/dbraw/zinc/41/36/24/401413624.db2.gz LCQHOHDNDLVEET-RWMBFGLXSA-N -1 0 310.438 3.023 10 30 DGEERM C=CC[C@@H](C)NC(=O)[C@@H](CC(=O)[O-])c1c(F)cccc1Cl ZINC000634899604 401372708 /nfs/dbraw/zinc/37/27/08/401372708.db2.gz PPKFPELOOPOYKN-ZJUUUORDSA-N -1 0 313.756 3.118 10 30 DGEERM CCc1ccc(S(=O)(=O)[N-]c2cc(C#N)ccc2C)s1 ZINC000049487717 270003256 /nfs/dbraw/zinc/00/32/56/270003256.db2.gz VEFVGXPYJKPBGD-UHFFFAOYSA-N -1 0 306.412 3.291 10 30 DGEERM CCCC[C@@H](C)N(C)C(=O)c1cc(C#N)c(SC)[n-]c1=O ZINC000359659524 266037674 /nfs/dbraw/zinc/03/76/74/266037674.db2.gz QONRTOTZDLFGRH-SNVBAGLBSA-N -1 0 307.419 3.031 10 30 DGEERM C[C@H](CO)C1=C([O-])C(=O)c2c(ccc3c2CCCC3(C)C)C1=O ZINC000101084015 431983516 /nfs/dbraw/zinc/98/35/16/431983516.db2.gz PKEGICXVZMKJPR-SNVBAGLBSA-N -1 0 314.381 3.120 10 30 biogenic,in-vitro DGEERM Cc1cc([N+](=O)[O-])ccc1C([O-])=C(C#N)c1nc2ccccc2[nH]1 ZINC000102116004 431991829 /nfs/dbraw/zinc/99/18/29/431991829.db2.gz QWEWGZYRAGIPDF-CYBMUJFWSA-N -1 0 320.308 3.270 10 30 DGEERM C=CCC1(C(=O)N2C[C@H](C(=O)[O-])[C@@H](c3ccccc3)C2)CCC1 ZINC000263532112 432553431 /nfs/dbraw/zinc/55/34/31/432553431.db2.gz MZKSDNHUDFTAIO-CVEARBPZSA-N -1 0 313.397 3.060 10 30 DGEERM C=CC[C@H](CC)NC(=O)N[C@H](CCC(=O)[O-])Cc1ccccc1 ZINC000263339480 432534774 /nfs/dbraw/zinc/53/47/74/432534774.db2.gz DZZVGYKGBBVCKZ-JKSUJKDBSA-N -1 0 318.417 3.116 10 30 DGEERM C=CCCc1ccccc1NC(=O)N1CCC[C@@H](C(=O)[O-])C1 ZINC000417796359 434527378 /nfs/dbraw/zinc/52/73/78/434527378.db2.gz PGXJPBGGYMUHOC-CQSZACIVSA-N -1 0 302.374 3.134 10 30 DGEERM N#Cc1ccc(CC(=O)[O-])c(OC(F)(F)F)c1C(F)(F)F ZINC000575345157 435029852 /nfs/dbraw/zinc/02/98/52/435029852.db2.gz BROSKJNMYJWBJP-UHFFFAOYSA-N -1 0 313.153 3.103 10 30 DGEERM N#Cc1cc(OC(F)F)c(C(=O)[O-])c(SC(F)(F)F)c1 ZINC000575386680 435034262 /nfs/dbraw/zinc/03/42/62/435034262.db2.gz AAOGNKQNOMICSP-UHFFFAOYSA-N -1 0 313.203 3.470 10 30 DGEERM N#C[C@H](NC(=O)c1cc(F)c([O-])c(Cl)c1)C1CCCCC1 ZINC000184477286 534746446 /nfs/dbraw/zinc/74/64/46/534746446.db2.gz CUXMQPZBBHIVTJ-ZDUSSCGKSA-N -1 0 310.756 3.387 10 30 DGEERM C=C(C)COc1cccc(NC(=O)c2cc(C(=O)[O-])co2)c1 ZINC000183783305 526671791 /nfs/dbraw/zinc/67/17/91/526671791.db2.gz DNXDRFSKUHOGII-UHFFFAOYSA-N -1 0 301.298 3.185 10 30 DGEERM C=CCCCS(=O)(=O)[N-]c1cc(-c2ccccc2F)on1 ZINC000427793599 527246575 /nfs/dbraw/zinc/24/65/75/527246575.db2.gz DTNQGMGZLUPFJF-UHFFFAOYSA-N -1 0 310.350 3.189 10 30 DGEERM Cc1c(C(=O)[O-])oc2c1C(=O)/C(=C\c1cnn3ccccc13)CC2 ZINC000729643565 575258188 /nfs/dbraw/zinc/25/81/88/575258188.db2.gz AKDMSJUCRLEUBL-FLIBITNWSA-N -1 0 322.320 3.146 10 30 DGEERM CC[C@@H](C)C(=O)[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000048419715 657221605 /nfs/dbraw/zinc/22/16/05/657221605.db2.gz LWFMHMWMNRSYHG-MRVPVSSYSA-N -1 0 320.208 3.140 10 30 DGEERM CCCCCCNC(=O)C(C#N)=C([O-])c1cccc2cc[nH]c21 ZINC000173942989 659406057 /nfs/dbraw/zinc/40/60/57/659406057.db2.gz IMZZTPNQWWLJNT-OAHLLOKOSA-N -1 0 311.385 3.187 10 30 DGEERM Cc1ccc(CC(=O)[N-]S(=O)(=O)Cc2ccccc2)cc1 ZINC000048595419 661893042 /nfs/dbraw/zinc/89/30/42/661893042.db2.gz UOVDHADIQMYLSB-UHFFFAOYSA-N -1 0 303.383 3.024 10 30 DGEERM Cn1c(=O)sc2cc(C=CC(=O)c3sccc3[O-])ccc21 ZINC000193148339 662124289 /nfs/dbraw/zinc/12/42/89/662124289.db2.gz SXCJWSZVFVJTBA-HWKANZROSA-N -1 0 317.391 3.263 10 30 DGEERM O=C([N-]S(=O)(=O)C1CCCC1)C1(c2ccc(F)cc2)CC1 ZINC000086054319 662212568 /nfs/dbraw/zinc/21/25/68/662212568.db2.gz TWNONTOBQOASSD-UHFFFAOYSA-N -1 0 311.378 3.086 10 30 DGEERM COc1cccc([C@@H]2C[C@@H]2C(=O)[N-]S(=O)(=O)C2CCCC2)c1 ZINC000086055503 662212707 /nfs/dbraw/zinc/21/27/07/662212707.db2.gz GTGQDQHCFMVBQP-GJZGRUSLSA-N -1 0 323.414 3.028 10 30 DGEERM CC(C)c1csc([N-]S(=O)(=O)c2ccc(CC#N)cc2)n1 ZINC000092131637 1070651047 /nfs/dbraw/zinc/65/10/47/1070651047.db2.gz GYSRFPGHXRJNNE-UHFFFAOYSA-N -1 0 321.427 3.133 10 30 DGEERM CN(Cc1cccc(C#N)c1)C(=O)c1cc(F)c([O-])c(Cl)c1 ZINC000184240686 529992938 /nfs/dbraw/zinc/99/29/38/529992938.db2.gz LZEBUIWOGWUIIC-UHFFFAOYSA-N -1 0 318.735 3.329 10 30 DGEERM CC(=O)[N-]S(=O)(=O)c1ccc(N=Cc2ccccc2C)cc1 ZINC000000524841 180812903 /nfs/dbraw/zinc/81/29/03/180812903.db2.gz QMJXMYAWSXCDQP-GZTJUZNOSA-N -1 0 316.382 3.411 10 30 DGEERM CC(=O)N(C)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])cc1 ZINC000005225988 181219109 /nfs/dbraw/zinc/21/91/09/181219109.db2.gz ARHIIMZIURQSGH-LICLKQGHSA-N -1 0 313.313 3.034 10 30 DGEERM C=C(C)C[C@H](C)C(=O)N[C@H](Cc1cccc(Cl)c1)C(=O)[O-] ZINC000455917858 242311977 /nfs/dbraw/zinc/31/19/77/242311977.db2.gz JARXEJVTZCLCKV-SMDDNHRTSA-N -1 0 309.793 3.054 10 30 DGEERM C=C(C)C[C@H](NC(=O)Nc1cccc(CSCC)c1)C(=O)[O-] ZINC000600958761 400194181 /nfs/dbraw/zinc/19/41/81/400194181.db2.gz JTIVLVWEUFQUCS-AWEZNQCLSA-N -1 0 322.430 3.481 10 30 DGEERM N#Cc1cc(OC(F)(F)F)cc(C(F)(F)F)c1CC(=O)[O-] ZINC000514273084 400307972 /nfs/dbraw/zinc/30/79/72/400307972.db2.gz SSFRBANRBCVRMS-UHFFFAOYSA-N -1 0 313.153 3.103 10 30 DGEERM CC(=Cc1ccc(C2(C#N)CC2)cc1)c1nc(C)c(C#N)c(=O)[n-]1 ZINC000594695420 401152407 /nfs/dbraw/zinc/15/24/07/401152407.db2.gz FYYLWZUPDRUXPP-XFXZXTDPSA-N -1 0 316.364 3.066 10 30 DGEERM C=C(C)C[C@H](NC(=O)Nc1ccc(OCC2CC2)cc1)C(=O)[O-] ZINC000630547377 401286174 /nfs/dbraw/zinc/28/61/74/401286174.db2.gz DCKKLPKZHQWQLU-HNNXBMFYSA-N -1 0 318.373 3.016 10 30 DGEERM C=C(C)C[C@H](C)C(=O)Nc1ccc(O[C@H](C)C(=O)[O-])c(F)c1 ZINC000630260607 401227458 /nfs/dbraw/zinc/22/74/58/401227458.db2.gz LLHCOQDRYSBIHN-WDEREUQCSA-N -1 0 309.337 3.218 10 30 DGEERM C=C(C)C[C@@H](NC(=O)C[C@@H]1CCCc2ccccc21)C(=O)[O-] ZINC000630327055 401247701 /nfs/dbraw/zinc/24/77/01/401247701.db2.gz VQKFFDLXUPQFIK-GOEBONIOSA-N -1 0 301.386 3.032 10 30 DGEERM C=CCOc1cccc(NC(=O)c2c([O-])cc(F)cc2F)c1 ZINC000066051062 401292066 /nfs/dbraw/zinc/29/20/66/401292066.db2.gz OFEIMDLUAGANBY-UHFFFAOYSA-N -1 0 305.280 3.488 10 30 DGEERM CCCC[C@H](C)N(C)C(=O)c1cc(C#N)c(SC)[n-]c1=O ZINC000359659523 266037581 /nfs/dbraw/zinc/03/75/81/266037581.db2.gz QONRTOTZDLFGRH-JTQLQIEISA-N -1 0 307.419 3.031 10 30 DGEERM Cn1c2ccccc2nc1C(C#N)=C([O-])c1scnc1C1CC1 ZINC000089964389 431887434 /nfs/dbraw/zinc/88/74/34/431887434.db2.gz SSNJWNKCFFWGNE-NSHDSACASA-N -1 0 322.393 3.397 10 30 DGEERM Cn1c2ccccc2nc1C(C#N)=C([O-])c1scnc1C1CC1 ZINC000089964390 431887615 /nfs/dbraw/zinc/88/76/15/431887615.db2.gz SSNJWNKCFFWGNE-LLVKDONJSA-N -1 0 322.393 3.397 10 30 DGEERM C[C@@H]1CCC[C@@](C#N)(NC(=O)c2cc(F)c([O-])c(Cl)c2)C1 ZINC000184416204 432389624 /nfs/dbraw/zinc/38/96/24/432389624.db2.gz UUOWORNHJRXWIW-RFAUZJTJSA-N -1 0 310.756 3.387 10 30 DGEERM Cc1c(C#N)cccc1[N-]S(=O)(=O)c1c(F)cccc1Cl ZINC000184869301 432441427 /nfs/dbraw/zinc/44/14/27/432441427.db2.gz UNNOTWWXNAJONN-UHFFFAOYSA-N -1 0 324.764 3.460 10 30 DGEERM C=C(C)C[C@@H](C)C(=O)NCc1ccc(OCCCC(=O)[O-])cc1 ZINC000192887396 432425658 /nfs/dbraw/zinc/42/56/58/432425658.db2.gz ADIXBUSADNSSAH-CQSZACIVSA-N -1 0 319.401 3.149 10 30 DGEERM C=CC[C@@H](CC)NC(=O)N[C@H](CCC(=O)[O-])Cc1ccccc1 ZINC000263339479 432535106 /nfs/dbraw/zinc/53/51/06/432535106.db2.gz DZZVGYKGBBVCKZ-HZPDHXFCSA-N -1 0 318.417 3.116 10 30 DGEERM N#Cc1ccc(F)c(CNC(=O)c2cc(F)c([O-])c(Cl)c2)c1 ZINC000194767300 432575726 /nfs/dbraw/zinc/57/57/26/432575726.db2.gz MVGOLPPRRBBVRU-UHFFFAOYSA-N -1 0 322.698 3.125 10 30 DGEERM CCc1ccc(S(=O)(=O)[N-]c2cccc(C)c2C#N)s1 ZINC000224558873 432682433 /nfs/dbraw/zinc/68/24/33/432682433.db2.gz SAMDWXIXRHNPNA-UHFFFAOYSA-N -1 0 306.412 3.291 10 30 DGEERM C=C(C)C(C)(C)C(=O)N=c1nc(-c2cccc(OC)c2)[n-]s1 ZINC000425209391 433119300 /nfs/dbraw/zinc/11/93/00/433119300.db2.gz UUWZQGIKUXBULE-UHFFFAOYSA-N -1 0 317.414 3.176 10 30 DGEERM CSc1[n-]c(=O)c(C(=O)N[C@@]2(C)CCCC[C@H]2C)cc1C#N ZINC000457274931 434078712 /nfs/dbraw/zinc/07/87/12/434078712.db2.gz WAFGKIAFYZORHC-HWPZZCPQSA-N -1 0 319.430 3.079 10 30 DGEERM C=CCCCN(C)C(=O)c1nn(-c2ccccc2CC)cc1[O-] ZINC000439106433 434564616 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319.382 3.028 10 30 DGEERM Cc1ccc(CC(=O)[N-]S(=O)(=O)c2cccc(C)c2)cc1 ZINC000042313842 661839928 /nfs/dbraw/zinc/83/99/28/661839928.db2.gz RHVUWIHUSPMCIR-UHFFFAOYSA-N -1 0 303.383 3.191 10 30 DGEERM O=C([N-]S(=O)(=O)Cc1ccccc1)c1cccc2cc[nH]c21 ZINC000076766241 661997825 /nfs/dbraw/zinc/99/78/25/661997825.db2.gz ZZPQRKQHSGOKJL-UHFFFAOYSA-N -1 0 314.366 3.003 10 30 DGEERM CC(C)(C)SCC(=O)[N-]S(=O)(=O)C=Cc1ccccc1 ZINC000079732937 662120575 /nfs/dbraw/zinc/12/05/75/662120575.db2.gz LLKOQUXPSIALMG-KTKRTIGZSA-N -1 0 313.444 3.475 10 30 DGEERM Cc1csc(C(C#N)=C([O-])C=Cc2ccnc(Cl)c2)n1 ZINC000089492525 662244773 /nfs/dbraw/zinc/24/47/73/662244773.db2.gz JOYXHPUWDBXATE-VUDBWIFFSA-N -1 0 303.774 3.390 10 30 DGEERM COc1ccc(/C(C)=C\C(=O)Nc2cc(C#N)ccc2[O-])cc1 ZINC000255470766 1203844716 /nfs/dbraw/zinc/84/47/16/1203844716.db2.gz GZFGYBOMTSIGRJ-XFXZXTDPSA-N -1 0 308.337 3.314 10 30 DGEERM