smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)Cc1cc(C=O)cc(OC)c1[O-] ZINC000218651931 972025445 /nfs/dbraw/zinc/02/54/45/972025445.db2.gz YGFPLTDKECKJCK-UHFFFAOYSA-N 0 0 237.299 2.055 40 10 BECBRN COc1ccc(N=NN2CCOCC2)cc1 ZINC000256001539 187330734 /nfs/dbraw/zinc/33/07/34/187330734.db2.gz SJMCKVRLENPUDX-UHFFFAOYSA-N 0 0 221.260 2.026 40 10 BECBRN Cc1ccc2c(c1)C(=O)c1cc(N)ccc1C2=O ZINC000004360390 342747212 /nfs/dbraw/zinc/74/72/12/342747212.db2.gz RIEDLQMTKFJVCJ-UHFFFAOYSA-N 0 0 237.258 2.353 40 10 BECBRN CC[NH+](CC)Cc1cc(C=O)ccc1[O-] ZINC000031937716 342792366 /nfs/dbraw/zinc/79/23/66/342792366.db2.gz WTRUVRCKAUTZTO-UHFFFAOYSA-N 0 0 207.273 2.047 40 10 BECBRN Nc1ccc(CC(=O)NCc2ccccc2)cc1 ZINC000019262860 342944693 /nfs/dbraw/zinc/94/46/93/342944693.db2.gz OUIHBOMOUPBFPP-UHFFFAOYSA-N 0 0 240.306 2.128 40 10 BECBRN CC(C)c1nc(COc2ccc(N)cc2)no1 ZINC000049336920 343596301 /nfs/dbraw/zinc/59/63/01/343596301.db2.gz ZGDPTTAITXXUTI-UHFFFAOYSA-N 0 0 233.271 2.354 40 10 BECBRN O=C1CCCc2oc3cc(O)c(O)cc3c21 ZINC000016383574 347171814 /nfs/dbraw/zinc/17/18/14/347171814.db2.gz FDXPKUHOKJXMHG-UHFFFAOYSA-N 0 0 218.208 2.363 40 10 BECBRN CC(C)N(C)/N=N/c1ccc(C(N)=O)cc1 ZINC000001763145 187925702 /nfs/dbraw/zinc/92/57/02/187925702.db2.gz RXYAEHSXNHSVJE-BUHFOSPRSA-N 0 0 220.276 2.124 40 10 BECBRN CCCCCNC(=O)Cc1ccc(N)cc1 ZINC000019263746 168704468 /nfs/dbraw/zinc/70/44/68/168704468.db2.gz RYICUONRDUFYKX-UHFFFAOYSA-N 0 0 220.316 2.118 40 10 BECBRN Oc1cc2oc3cc(O)c(O)cc3c2cc1O ZINC000005732173 183262983 /nfs/dbraw/zinc/26/29/83/183262983.db2.gz VNDIJIRLCXPKRR-UHFFFAOYSA-N 0 0 232.191 2.408 40 10 BECBRN Oc1ccccc1CNc1cnn(CCF)c1 ZINC000256052042 183302951 /nfs/dbraw/zinc/30/29/51/183302951.db2.gz LROMHDFFJCDZTP-UHFFFAOYSA-N 0 0 235.262 2.170 40 10 BECBRN S=CC1=C2NCCCN2[C@H]2CCCC[C@@H]12 ZINC000001080383 183313880 /nfs/dbraw/zinc/31/38/80/183313880.db2.gz PKKFXCVBJFFZJO-ONGXEEELSA-N 0 0 222.357 2.065 40 10 BECBRN CC(C)COc1ccc(N2CC[C@H](O)C2)cc1 ZINC000096528303 385273558 /nfs/dbraw/zinc/27/35/58/385273558.db2.gz SWJOVGUTFUAODC-ZDUSSCGKSA-N 0 0 235.327 2.292 40 10 BECBRN CC(C)(C)c1n[nH]c(COc2ccc(N)cc2)n1 ZINC000062719611 388656489 /nfs/dbraw/zinc/65/64/89/388656489.db2.gz PCDKHWLOAQNGTB-UHFFFAOYSA-N 0 0 246.314 2.263 40 10 BECBRN CC(C)NC(=O)c1ccc(/N=N/N(C)O)cc1 ZINC000016998950 167085268 /nfs/dbraw/zinc/08/52/68/167085268.db2.gz AOYGQVYHQOYSHZ-BUHFOSPRSA-N 0 0 236.275 2.145 40 10 BECBRN CCOC(=O)CCCc1ccc(N)cc1 ZINC000034076734 170202822 /nfs/dbraw/zinc/20/28/22/170202822.db2.gz LQQLBFZHJXGMCR-UHFFFAOYSA-N 0 0 207.273 2.155 40 10 BECBRN CN(C)c1ccc([C@@H](N)C(F)(F)F)cc1 ZINC000043464000 172558627 /nfs/dbraw/zinc/55/86/27/172558627.db2.gz NUBCHVSMGCNYII-SECBINFHSA-N 0 0 218.222 2.315 40 10 BECBRN C[C@@H]1CCCN(C(=O)Cc2ccc(N)cc2)C1 ZINC000020154933 176092023 /nfs/dbraw/zinc/09/20/23/176092023.db2.gz DOLQHINIOIWMEJ-LLVKDONJSA-N 0 0 232.327 2.070 40 10 BECBRN Cc1cc(N)ccc1C(=O)Oc1ccc(N)cc1 ZINC000584578806 490168598 /nfs/dbraw/zinc/16/85/98/490168598.db2.gz QQACHWWWCVIZGQ-UHFFFAOYSA-N 0 0 242.278 2.379 40 10 BECBRN CN(C)c1ccc([C@@H](NN)c2ccccc2)cc1 ZINC000161809213 522244560 /nfs/dbraw/zinc/24/45/60/522244560.db2.gz DYNNVNGZYFSCAC-HNNXBMFYSA-N 0 0 241.338 2.305 40 10 BECBRN CN(C)c1ccc(/N=N/c2nonc2N)cc1 ZINC000005334173 342762248 /nfs/dbraw/zinc/76/22/48/342762248.db2.gz HUBALHNZQRDZMP-OUKQBFOZSA-N 0 0 232.247 2.133 40 10 BECBRN Cc1nc(N)c(/N=N/c2ccccc2)c(N)n1 ZINC000018081327 342931395 /nfs/dbraw/zinc/93/13/95/342931395.db2.gz BEFUMGOCHNLNSU-WUKNDPDISA-N 0 0 228.259 2.365 40 10 in-vitro BECBRN CC[C@@H](NN)c1cc(Br)ccc1O ZINC000019392927 347018712 /nfs/dbraw/zinc/01/87/12/347018712.db2.gz YHNXNBURXZLDCH-MRVPVSSYSA-N 0 0 245.120 2.069 40 10 BECBRN [N-]=[N+]=NCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000107339279 187308985 /nfs/dbraw/zinc/30/89/85/187308985.db2.gz ZBAITERRPWFQOH-UHFFFAOYSA-N 0 0 206.161 2.088 40 10 BECBRN CC[C@H](NN)c1cc(Br)ccc1O ZINC000019392930 350251641 /nfs/dbraw/zinc/25/16/41/350251641.db2.gz YHNXNBURXZLDCH-QMMMGPOBSA-N 0 0 245.120 2.069 40 10 BECBRN Nc1ccc(Oc2ccccc2C=O)nc1 ZINC000685937356 538761017 /nfs/dbraw/zinc/76/10/17/538761017.db2.gz HGCQBOFSFWMYGJ-UHFFFAOYSA-N 0 0 214.224 2.269 40 10 BECBRN Cc1c(NCc2ccc(N(C)C)cc2)cnn1C ZINC000020351713 357339526 /nfs/dbraw/zinc/33/95/26/357339526.db2.gz FSJQPIAMYYQYKI-UHFFFAOYSA-N 0 0 244.342 2.407 40 10 BECBRN Nc1ccc(OCC(=O)NC2CCCCC2)cc1 ZINC000019816799 181721733 /nfs/dbraw/zinc/72/17/33/181721733.db2.gz RAFATNZSFWKIKW-UHFFFAOYSA-N 0 0 248.326 2.097 40 10 BECBRN S=CC1=C2NCCCN2[C@@H]2CCCC[C@@H]12 ZINC000005290143 183313244 /nfs/dbraw/zinc/31/32/44/183313244.db2.gz PKKFXCVBJFFZJO-GXSJLCMTSA-N 0 0 222.357 2.065 40 10 BECBRN C[C@H](C(=O)c1ccc(O)c(O)c1)N1CCCCC1 ZINC000090760543 384073822 /nfs/dbraw/zinc/07/38/22/384073822.db2.gz DIGTYXWSMJMTLM-SNVBAGLBSA-N 0 0 249.310 2.155 40 10 BECBRN NC1=C(NNc2ccccc2)C(=O)N=N1 ZINC000100426277 384640013 /nfs/dbraw/zinc/64/00/13/384640013.db2.gz ORRWSNWFDNFTLA-QXMHVHEDSA-N 0 0 203.205 2.113 40 10 BECBRN CC(C)COc1ccc(N2CC[C@@H](O)C2)cc1 ZINC000096528306 385275588 /nfs/dbraw/zinc/27/55/88/385275588.db2.gz SWJOVGUTFUAODC-CYBMUJFWSA-N 0 0 235.327 2.292 40 10 BECBRN CC(C)C[NH2+]Cc1cc([N+](=O)[O-])ccc1[O-] ZINC000001717583 167008836 /nfs/dbraw/zinc/00/88/36/167008836.db2.gz YBUZICVHAUDKSL-UHFFFAOYSA-N 0 0 224.260 2.046 40 10 BECBRN C[C@@H]1CCCCN1C(=O)COc1ccc(N)cc1 ZINC000020155116 176067294 /nfs/dbraw/zinc/06/72/94/176067294.db2.gz WZWUGEGNBGBXAA-LLVKDONJSA-N 0 0 248.326 2.049 40 10 BECBRN C[C@H]1CCCN(C(=O)Cc2ccc(N)cc2)C1 ZINC000020154935 177091619 /nfs/dbraw/zinc/09/16/19/177091619.db2.gz DOLQHINIOIWMEJ-NSHDSACASA-N 0 0 232.327 2.070 40 10 BECBRN C[C@H](NN)c1ccc(N2CCCCC2)cc1 ZINC000199536788 525497134 /nfs/dbraw/zinc/49/71/34/525497134.db2.gz ZOMOHUZOHOXBBK-NSHDSACASA-N 0 0 219.332 2.201 40 10 BECBRN Cc1cc2c(cc1O)C(=O)c1ccccc1C2=O ZINC000014488654 178292216 /nfs/dbraw/zinc/29/22/16/178292216.db2.gz RNJHIYAJJKOFIO-UHFFFAOYSA-N 0 0 238.242 2.476 40 10 biogenic,in-vitro BECBRN Cc1cc(CO)c(C)n1-c1ccc(C)cn1 ZINC000008701645 178346148 /nfs/dbraw/zinc/34/61/48/178346148.db2.gz ZGNKHOYGYYDMTN-UHFFFAOYSA-N 0 0 216.284 2.290 40 10 BECBRN Cc1ccc(/N=N\c2c(N)n[nH]c2N)cc1 ZINC000102677877 178361222 /nfs/dbraw/zinc/36/12/22/178361222.db2.gz MDJILMQDTKUXND-YPKPFQOOSA-N 0 0 216.248 2.298 40 10 BECBRN CN(C)c1ccc([N+](=O)[O-])c2c1CCC2 ZINC000004822812 342752795 /nfs/dbraw/zinc/75/27/95/342752795.db2.gz CEKBCMCTWFHCCG-UHFFFAOYSA-N 0 0 206.245 2.150 40 10 BECBRN N#[N+][N-]S(=O)(=O)c1cccc2cccnc21 ZINC000004934507 342754661 /nfs/dbraw/zinc/75/46/61/342754661.db2.gz IAMILVJKLUOALO-UHFFFAOYSA-N 0 0 234.240 2.234 40 10 BECBRN O=C1CSC(=S)N1c1cc(F)ccc1F ZINC000006220190 342775273 /nfs/dbraw/zinc/77/52/73/342775273.db2.gz XYJDAHAMLUMEPG-UHFFFAOYSA-N 0 0 245.275 2.330 40 10 BECBRN CN/N=N/c1ccc(C(=O)NC(C)C)cc1 ZINC000018167641 342933009 /nfs/dbraw/zinc/93/30/09/342933009.db2.gz PLYZEIBJRYAYOG-UHFFFAOYSA-N 0 0 220.276 2.043 40 10 BECBRN CC(=O)N(c1ccncc1)c1ccc(N)cc1 ZINC000005882070 187248494 /nfs/dbraw/zinc/24/84/94/187248494.db2.gz PFDAZPHDCLIWSQ-UHFFFAOYSA-N 0 0 227.267 2.348 40 10 BECBRN Cc1cc(C=O)c(C)n1-c1ccc(C(N)=O)cc1 ZINC000005587448 346623555 /nfs/dbraw/zinc/62/35/55/346623555.db2.gz CGCZDUYMNJSZKJ-UHFFFAOYSA-N 0 0 242.278 2.006 40 10 BECBRN Cc1[nH]nc(C(F)(F)F)c1N=NN(C)C ZINC000016924215 179816905 /nfs/dbraw/zinc/81/69/05/179816905.db2.gz KLDRDWKGWGISSV-WYMLVPIESA-N 0 0 221.186 2.297 40 10 BECBRN Cc1nn(C)cc1NCc1ccccc1O ZINC000020352752 180377354 /nfs/dbraw/zinc/37/73/54/180377354.db2.gz DEEXCBQPZLZOPU-UHFFFAOYSA-N 0 0 217.272 2.046 40 10 BECBRN Cc1nn(CCF)cc1NCc1ccccc1O ZINC000256050763 180387452 /nfs/dbraw/zinc/38/74/52/180387452.db2.gz GKDKZWDXCHSTCM-UHFFFAOYSA-N 0 0 249.289 2.479 40 10 BECBRN [NH3+][C@@H](CC(=O)[O-])c1c(O)ccc2ccccc21 ZINC000008022417 363183855 /nfs/dbraw/zinc/18/38/55/363183855.db2.gz VBNMPXYZUSONDP-JTQLQIEISA-N 0 0 231.251 2.020 40 10 BECBRN CCN(CC)c1ccc(CNC(C)=O)cc1 ZINC000193745865 188352364 /nfs/dbraw/zinc/35/23/64/188352364.db2.gz HWQILCFDTSCWTN-UHFFFAOYSA-N 0 0 220.316 2.169 40 10 BECBRN Nc1ccc(Cc2noc(C(F)(F)F)n2)cc1 ZINC000217685439 181708620 /nfs/dbraw/zinc/70/86/20/181708620.db2.gz KKUNXAQQJUNQHH-UHFFFAOYSA-N 0 0 243.188 2.261 40 10 BECBRN O=C(NCc1ccc(N2CCCC2)cc1)C1CC1 ZINC000028336838 182250956 /nfs/dbraw/zinc/25/09/56/182250956.db2.gz GLBGROSERRNFOC-UHFFFAOYSA-N 0 0 244.338 2.313 40 10 BECBRN CC1=NNC(=O)/C1=C\c1ccccc1Cl ZINC000104344246 384820614 /nfs/dbraw/zinc/82/06/14/384820614.db2.gz PWIHZRNDVGBZIM-TWGQIWQCSA-N 0 0 220.659 2.229 40 10 BECBRN COC(=O)C(=NNc1ccc(C)cc1)C(C)=O ZINC000104325902 384821253 /nfs/dbraw/zinc/82/12/53/384821253.db2.gz GMIZFEHEEQXFCL-IVPXEPLCSA-N 0 0 234.255 2.209 40 10 BECBRN CCOC(=O)[C@H]1CCCCN1c1ccc(N)cc1 ZINC000026896362 132293429 /nfs/dbraw/zinc/29/34/29/132293429.db2.gz SYKSWMRKMBTSMG-CYBMUJFWSA-N 0 0 248.326 2.191 40 10 BECBRN CC(=O)NCc1cc2c3c(c1)CCCN3CCC2 ZINC000004776089 132317050 /nfs/dbraw/zinc/31/70/50/132317050.db2.gz WOOZZHNYELOODN-UHFFFAOYSA-N 0 0 244.338 2.022 40 10 BECBRN CCOC(=O)C(=NNc1ccccc1)C(C)=O ZINC000100441584 170263572 /nfs/dbraw/zinc/26/35/72/170263572.db2.gz YBKOBYPTHJKDFK-LYZGCBJASA-N 0 0 234.255 2.291 40 10 BECBRN CNC=C1C(=O)N(c2cccc(Cl)c2)N=C1C ZINC000006269004 172957740 /nfs/dbraw/zinc/95/77/40/172957740.db2.gz YKROWJUKVIZTPE-XFFZJAGNSA-N 0 0 249.701 2.166 40 10 BECBRN COc1ccc([N+](=O)[O-])cc1/N=N/N(C)C ZINC000018182123 175201297 /nfs/dbraw/zinc/20/12/97/175201297.db2.gz MXSASNGHSSGWSG-ZHACJKMWSA-N 0 0 224.220 2.164 40 10 BECBRN C[C@@H]1C[C@H](C)CN(C(=O)Cc2ccc(N)cc2)C1 ZINC000020154940 177311218 /nfs/dbraw/zinc/31/12/18/177311218.db2.gz OTPYCCBWZNRZKC-TXEJJXNPSA-N 0 0 246.354 2.316 40 10 BECBRN Cc1cc(N)c2c(c1)C(=O)c1ccccc1C2=O ZINC000003845301 178104016 /nfs/dbraw/zinc/10/40/16/178104016.db2.gz FWGWRVYOSWSNEQ-UHFFFAOYSA-N 0 0 237.258 2.353 40 10 BECBRN Nc1ccc(Oc2ccc(N)cc2N)cc1 ZINC000005161901 342759009 /nfs/dbraw/zinc/75/90/09/342759009.db2.gz MCFXXLUSGLPRSU-UHFFFAOYSA-N 0 0 215.256 2.226 40 10 BECBRN Nc1ccc(CC(=O)N2CCCCCC2)cc1 ZINC000020154960 342972698 /nfs/dbraw/zinc/97/26/98/342972698.db2.gz RDZLTOAJHZGMDY-UHFFFAOYSA-N 0 0 232.327 2.214 40 10 BECBRN Cc1cccc(/N=N/c2c(N)n[nH]c2N)c1 ZINC000096901381 179003520 /nfs/dbraw/zinc/00/35/20/179003520.db2.gz QILCBTCFTLVVLN-BUHFOSPRSA-N 0 0 216.248 2.298 40 10 BECBRN Cc1cn(CCF)nc1NCc1ccccc1O ZINC000256051443 179559342 /nfs/dbraw/zinc/55/93/42/179559342.db2.gz JEMURRYJSISNBL-UHFFFAOYSA-N 0 0 249.289 2.479 40 10 BECBRN Cc1cnn(C)c1NCc1ccc(N(C)C)cc1 ZINC000256049699 179724340 /nfs/dbraw/zinc/72/43/40/179724340.db2.gz BAPXPTSABAVWHB-UHFFFAOYSA-N 0 0 244.342 2.407 40 10 BECBRN Oc1ccc(-c2ccc(O)c(O)c2)cc1 ZINC000033505772 350453962 /nfs/dbraw/zinc/45/39/62/350453962.db2.gz CNIACUISPHFTGQ-UHFFFAOYSA-N 0 0 202.209 2.470 40 10 BECBRN Cc1no[nH]c1=NN=C1C=CC(=O)C(C=O)=C1 ZINC000015134027 351035569 /nfs/dbraw/zinc/03/55/69/351035569.db2.gz ONXDREBRQNDEFW-VAWYXSNFSA-N 0 0 232.199 2.312 40 10 BECBRN Cc1ccc(O)c(Cn2nnc3ccccc32)c1 ZINC000005379937 188277784 /nfs/dbraw/zinc/27/77/84/188277784.db2.gz LAMBIKBBPQZYDN-UHFFFAOYSA-N 0 0 239.278 2.494 40 10 BECBRN O=C1c2ccccc2C(=O)[C@H]2C=CC=C[C@H]12 ZINC000100407553 182844398 /nfs/dbraw/zinc/84/43/98/182844398.db2.gz LGTHAGVUDNBWIT-UWVGGRQHSA-N 0 0 210.232 2.424 40 10 BECBRN CCCOC(=O)/C=C/c1ccc(O)c(O)c1 ZINC000034181679 169298037 /nfs/dbraw/zinc/29/80/37/169298037.db2.gz BPJXSLLUNRTWHM-GQCTYLIASA-N 0 0 222.240 2.064 40 10 biogenic,in-vitro BECBRN O=C1NC(=S)C(=Cc2ccco2)S1 ZINC000002554130 383973438 /nfs/dbraw/zinc/97/34/38/383973438.db2.gz UNLVAIRUOAPPGK-XQRVVYSFSA-N 0 0 211.267 2.404 40 10 BECBRN [N-]=[N+]=NC1(N=[N+]=[N-])C(=O)Nc2ccccc2C1=O ZINC000095670663 384388351 /nfs/dbraw/zinc/38/83/51/384388351.db2.gz NOCWFGDPAHAVFT-UHFFFAOYSA-N 0 0 243.186 2.138 40 10 BECBRN CC(=O)c1ccc(N=NNCCF)cc1 ZINC000017109314 384481072 /nfs/dbraw/zinc/48/10/72/384481072.db2.gz RWYPAAMVZPRUQB-UHFFFAOYSA-N 0 0 209.224 2.447 40 10 BECBRN Cc1ccc(NCc2ccc(O)c(O)c2)cn1 ZINC000083357236 384501721 /nfs/dbraw/zinc/50/17/21/384501721.db2.gz CXBWUYKISHSMMB-UHFFFAOYSA-N 0 0 230.267 2.413 40 10 BECBRN Cc1nc(N)c(/N=N\c2ccccc2)c(N)n1 ZINC000100263715 384628770 /nfs/dbraw/zinc/62/87/70/384628770.db2.gz BEFUMGOCHNLNSU-MSUUIHNZSA-N 0 0 228.259 2.365 40 10 BECBRN O=[N+]([N-]c1cccnc1)c1cccnc1 ZINC000100714118 384652166 /nfs/dbraw/zinc/65/21/66/384652166.db2.gz HDLIALJXWCPPOK-BUHFOSPRSA-N 0 0 200.201 2.402 40 10 BECBRN Cc1ccncc1NCc1ccc(O)c(O)c1 ZINC000071413189 384883746 /nfs/dbraw/zinc/88/37/46/384883746.db2.gz IGICCUKIJJZITD-UHFFFAOYSA-N 0 0 230.267 2.413 40 10 BECBRN COc1cc2c3c(c1)CCCN3CCC2 ZINC000003638037 132315837 /nfs/dbraw/zinc/31/58/37/132315837.db2.gz XFGXXDZMUXGJKA-UHFFFAOYSA-N 0 0 203.285 2.394 40 10 BECBRN CC(C)NC(=O)c1ccc(/N=N\N(C)O)cc1 ZINC000100378171 167086371 /nfs/dbraw/zinc/08/63/71/167086371.db2.gz AOYGQVYHQOYSHZ-YPKPFQOOSA-N 0 0 236.275 2.145 40 10 BECBRN COc1ccc(/N=N\c2c(N)nn(C)c2N)cc1 ZINC000017149629 175050251 /nfs/dbraw/zinc/05/02/51/175050251.db2.gz NWQQBZKPONFZBT-PFONDFGASA-N 0 0 246.274 2.009 40 10 BECBRN COc1ccc2c(c1)C(=O)C1=CCC=C[C@H]1C2=O ZINC000003851054 175206773 /nfs/dbraw/zinc/20/67/73/175206773.db2.gz DDPBSPJTORKEOO-GHMZBOCLSA-N 0 0 240.258 2.433 40 10 BECBRN CCN(CC)c1ccc([C@@H](C)NN)cc1 ZINC000199536960 520922546 /nfs/dbraw/zinc/92/25/46/520922546.db2.gz LCQZLGBXGMNNAX-SNVBAGLBSA-N 0 0 207.321 2.057 40 10 BECBRN Cc1ccc(N)c2c1C(=O)c1ccccc1C2=O ZINC000005002812 524906133 /nfs/dbraw/zinc/90/61/33/524906133.db2.gz PHTDHFYUHFJDJW-UHFFFAOYSA-N 0 0 237.258 2.353 40 10 BECBRN C[C@@H](NN)c1ccc(N2CCCCC2)cc1 ZINC000199536804 525568527 /nfs/dbraw/zinc/56/85/27/525568527.db2.gz ZOMOHUZOHOXBBK-LLVKDONJSA-N 0 0 219.332 2.201 40 10 BECBRN Nc1ccc(NC(=O)c2ccccc2O)cc1 ZINC000000072666 342672744 /nfs/dbraw/zinc/67/27/44/342672744.db2.gz ACVACKIEZDGXND-UHFFFAOYSA-N 0 0 228.251 2.227 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CN(C)c1ccc(CNc2ccn(C)n2)cc1 ZINC000020351607 357339368 /nfs/dbraw/zinc/33/93/68/357339368.db2.gz GRWBVQMXYLRBHH-UHFFFAOYSA-N 0 0 230.315 2.098 40 10 BECBRN Nc1ccc(OC(=O)c2ccccc2)cc1 ZINC000001673654 181720402 /nfs/dbraw/zinc/72/04/02/181720402.db2.gz OFZBREYRUUQJQG-UHFFFAOYSA-N 0 0 213.236 2.488 40 10 BECBRN O=C1C=CC(=NNc2cc(=O)[nH]c(=O)[nH]2)C=C1 ZINC000100135558 183268003 /nfs/dbraw/zinc/26/80/03/183268003.db2.gz WFCXSZSLXQJFDD-BUHFOSPRSA-N 0 0 232.199 2.009 40 10 in-vitro BECBRN Oc1ccc(-c2ccc(O)c(O)c2)cc1O ZINC000001720100 183264008 /nfs/dbraw/zinc/26/40/08/183264008.db2.gz MZEFNGQKJROKHS-UHFFFAOYSA-N 0 0 218.208 2.176 40 10 BECBRN CCCn1ccc(NCc2ccc(O)cc2O)n1 ZINC000020352793 169622726 /nfs/dbraw/zinc/62/27/26/169622726.db2.gz KONINABMFMBQDJ-UHFFFAOYSA-N 0 0 247.298 2.316 40 10 BECBRN COC(=O)c1ccccc1/N=N/N(C)C ZINC000017857149 384496028 /nfs/dbraw/zinc/49/60/28/384496028.db2.gz BAGBQDMUYKXJIR-VAWYXSNFSA-N 0 0 207.233 2.034 40 10 BECBRN Cc1cc(C)nc(COc2ccc(N)cc2)n1 ZINC000082541611 384688434 /nfs/dbraw/zinc/68/84/34/384688434.db2.gz SJQOXSAYBXYZDE-UHFFFAOYSA-N 0 0 229.283 2.255 40 10 BECBRN Nc1ccc(CC(=O)Oc2ccccc2)cc1 ZINC000221910008 386026285 /nfs/dbraw/zinc/02/62/85/386026285.db2.gz MXEHPQZWQZVFNI-UHFFFAOYSA-N 0 0 227.263 2.417 40 10 BECBRN CC(C)COC(=O)Cc1ccc(N)cc1 ZINC000041043728 167021556 /nfs/dbraw/zinc/02/15/56/167021556.db2.gz GPJJFGQPMPVCPH-UHFFFAOYSA-N 0 0 207.273 2.011 40 10 BECBRN CCN(CC)c1ccc([C@H]([NH3+])CC(=O)[O-])cc1 ZINC000002597544 169805258 /nfs/dbraw/zinc/80/52/58/169805258.db2.gz VFJLUPYHLPGVNV-GFCCVEGCSA-N 0 0 236.315 2.007 40 10 BECBRN COc1ccc(OC)c(C(=O)CN=[N+]=[N-])c1 ZINC000072399747 175164415 /nfs/dbraw/zinc/16/44/15/175164415.db2.gz GEHKNYFVUOAZIO-UHFFFAOYSA-N 0 0 221.216 2.197 40 10 BECBRN COc1cccc(CNc2cccnc2)c1O ZINC000019884290 175268875 /nfs/dbraw/zinc/26/88/75/175268875.db2.gz PUBKYBDRIMVLLI-UHFFFAOYSA-N 0 0 230.267 2.408 40 10 BECBRN COC(=O)c1ccc(Nc2ccc(N)cc2)nc1 ZINC000070453852 259314346 /nfs/dbraw/zinc/31/43/46/259314346.db2.gz ZOACLJACAFLJIQ-UHFFFAOYSA-N 0 0 243.266 2.194 40 10 BECBRN Cc1c(O)c(O)ccc1C(=O)CN1CCCCC1 ZINC000001672324 342707949 /nfs/dbraw/zinc/70/79/49/342707949.db2.gz UGNWZHHCZKQWKS-UHFFFAOYSA-N 0 0 249.310 2.075 40 10 BECBRN Cc1nn(C)cc1NCc1ccc(N(C)C)cc1 ZINC000020351688 180376596 /nfs/dbraw/zinc/37/65/96/180376596.db2.gz OLJFCXUSWOOGMC-UHFFFAOYSA-N 0 0 244.342 2.407 40 10 BECBRN Nc1ccc(N2C(=O)CC[C@H]2C(F)(F)F)cc1 ZINC000256052199 351033712 /nfs/dbraw/zinc/03/37/12/351033712.db2.gz MHWVCQWXHMDLHT-VIFPVBQESA-N 0 0 244.216 2.327 40 10 BECBRN Nc1ccc(N2C(=O)CC[C@@H]2C(F)(F)F)cc1 ZINC000256052198 351033780 /nfs/dbraw/zinc/03/37/80/351033780.db2.gz MHWVCQWXHMDLHT-SECBINFHSA-N 0 0 244.216 2.327 40 10 BECBRN Nc1ccc(-n2ccc(C(F)F)n2)cc1 ZINC000685936625 538757064 /nfs/dbraw/zinc/75/70/64/538757064.db2.gz LMFTWAGFCVBJNT-UHFFFAOYSA-N 0 0 209.199 2.392 40 10 BECBRN Nc1ccc(CCOc2ccc(N)cc2)cc1 ZINC000001669769 181705213 /nfs/dbraw/zinc/70/52/13/181705213.db2.gz UMKLOKPZRGTHPN-UHFFFAOYSA-N 0 0 228.295 2.473 40 10 BECBRN CCCCC(=O)C(=O)c1ccc(O)c(C)c1[O-] ZINC000001561429 383905963 /nfs/dbraw/zinc/90/59/63/383905963.db2.gz SYNXDXRPOITMQJ-UHFFFAOYSA-N 0 0 236.267 2.348 40 10 BECBRN CC/C(C)=C1/SC(=S)N(C(C)=O)C1=O ZINC000005414280 384115766 /nfs/dbraw/zinc/11/57/66/384115766.db2.gz WFJSQPCFARAHKU-FNORWQNLSA-N 0 0 229.326 2.077 40 10 BECBRN CC(C)(C)C(=O)NCc1ccccc1O ZINC000082277382 384219078 /nfs/dbraw/zinc/21/90/78/384219078.db2.gz XZYDLTRGWHSWDK-UHFFFAOYSA-N 0 0 207.273 2.055 40 10 BECBRN NC(=O)/C=C/c1ccc(N2CCCCC2)cc1 ZINC000216943003 132272521 /nfs/dbraw/zinc/27/25/21/132272521.db2.gz JPJZZTLOTYFOFN-RMKNXTFCSA-N 0 0 230.311 2.175 40 10 BECBRN CC(C)n1cc(NCc2ccc(O)cc2O)cn1 ZINC000061682693 398040011 /nfs/dbraw/zinc/04/00/11/398040011.db2.gz PKCKPVJVYWGFFC-UHFFFAOYSA-N 0 0 247.298 2.487 40 10 BECBRN CCOC(=O)c1cccn1-c1ccc(N)cc1 ZINC000216810318 170300357 /nfs/dbraw/zinc/30/03/57/170300357.db2.gz RAPCUDZILQVZLW-UHFFFAOYSA-N 0 0 230.267 2.236 40 10 BECBRN COC(=O)c1ccccc1/N=N\N(C)C ZINC000104077669 173898635 /nfs/dbraw/zinc/89/86/35/173898635.db2.gz BAGBQDMUYKXJIR-QXMHVHEDSA-N 0 0 207.233 2.034 40 10 BECBRN COc1ccc(/N=N/c2nonc2[N+](=O)[O-])cc1 ZINC000004903940 175050470 /nfs/dbraw/zinc/05/04/70/175050470.db2.gz QHKSQFYQBQXELO-ZHACJKMWSA-N 0 0 249.186 2.402 40 10 BECBRN COc1ccc([N+](=O)[O-])cc1/N=N\N(C)C ZINC000104263158 175200690 /nfs/dbraw/zinc/20/06/90/175200690.db2.gz MXSASNGHSSGWSG-KHPPLWFESA-N 0 0 224.220 2.164 40 10 BECBRN [N-]=[N+]=NCC(=O)c1ccccc1[N+](=O)[O-] ZINC000166244556 526391531 /nfs/dbraw/zinc/39/15/31/526391531.db2.gz RIHMTWZEHXABJH-UHFFFAOYSA-N 0 0 206.161 2.088 40 10 BECBRN Cc1cc(NCc2ccc(N(C)C)cc2)nn1C ZINC000020351665 178172928 /nfs/dbraw/zinc/17/29/28/178172928.db2.gz GRVKWWVHUFMJCB-UHFFFAOYSA-N 0 0 244.342 2.407 40 10 BECBRN Cc1ccc(Nc2ccc(N)cc2)nn1 ZINC000041044997 358730440 /nfs/dbraw/zinc/73/04/40/358730440.db2.gz UULTUEVZRMUEDR-UHFFFAOYSA-N 0 0 200.245 2.111 40 10 BECBRN CCCn1cc(NCc2ccc(O)cc2O)cn1 ZINC000090191931 368336615 /nfs/dbraw/zinc/33/66/15/368336615.db2.gz RWYGMGMUTDRPAB-UHFFFAOYSA-N 0 0 247.298 2.316 40 10 BECBRN O=C(C(=O)c1ccc(F)cc1)c1ccncc1 ZINC000035644365 181853588 /nfs/dbraw/zinc/85/35/88/181853588.db2.gz PWXKRICWMZJIJO-UHFFFAOYSA-N 0 0 229.210 2.286 40 10 in-vitro BECBRN O=C1OC2(CCCC2)OC(=O)C1=Cc1ccco1 ZINC000000241991 384389936 /nfs/dbraw/zinc/38/99/36/384389936.db2.gz HBRWRJNEBKBQMW-UHFFFAOYSA-N 0 0 248.234 2.033 40 10 BECBRN COC(=O)C(=NNc1ccc(C)cc1)C(C)=O ZINC000104325911 384821820 /nfs/dbraw/zinc/82/18/20/384821820.db2.gz GMIZFEHEEQXFCL-LYZGCBJASA-N 0 0 234.255 2.209 40 10 BECBRN COC(=O)c1cccc(/N=N\N(C)C)c1 ZINC000104130078 384803875 /nfs/dbraw/zinc/80/38/75/384803875.db2.gz VIHRSKPFPROVEQ-QXMHVHEDSA-N 0 0 207.233 2.034 40 10 BECBRN Cc1cnn(CCF)c1NCc1ccccc1O ZINC000256054102 387862133 /nfs/dbraw/zinc/86/21/33/387862133.db2.gz UYGFVPHUKFIFRD-UHFFFAOYSA-N 0 0 249.289 2.479 40 10 BECBRN Cc1cc(N2CCOCC2)ccc1/C=C\[N+](=O)[O-] ZINC000004457206 132316724 /nfs/dbraw/zinc/31/67/24/132316724.db2.gz CWWALEMHFPAAPJ-PLNGDYQASA-N 0 0 248.282 2.079 40 10 BECBRN CC1=C/C(=C/c2ccc([N+](=O)[O-])o2)C(=O)O1 ZINC000001693552 168090363 /nfs/dbraw/zinc/09/03/63/168090363.db2.gz KOSBNALBHPXVQA-ALCCZGGFSA-N 0 0 221.168 2.032 40 10 BECBRN CCOC(=O)CN(C)/N=N/c1ccccc1 ZINC000018163692 170213157 /nfs/dbraw/zinc/21/31/57/170213157.db2.gz AVLJDFYOSJGKNN-OUKQBFOZSA-N 0 0 221.260 2.180 40 10 BECBRN CCOC(=O)CNN=Nc1ccccc1C(C)=O ZINC000017064558 170217624 /nfs/dbraw/zinc/21/76/24/170217624.db2.gz JSKADQNMVRRCKP-UHFFFAOYSA-N 0 0 249.270 2.041 40 10 BECBRN CCOC(=O)C(=NNc1ccccc1)C(C)=O ZINC000100441592 170244632 /nfs/dbraw/zinc/24/46/32/170244632.db2.gz YBKOBYPTHJKDFK-IVPXEPLCSA-N 0 0 234.255 2.291 40 10 BECBRN CC[C@H](C)OC(=O)Cc1ccc(N)cc1 ZINC000020154903 171351474 /nfs/dbraw/zinc/35/14/74/171351474.db2.gz DQNSWDUJOBCAPC-VIFPVBQESA-N 0 0 207.273 2.153 40 10 BECBRN CCn1cc(C)c(NCc2ccc(O)cc2O)n1 ZINC000256051916 172158644 /nfs/dbraw/zinc/15/86/44/172158644.db2.gz LBFZWAWRYZIGRE-UHFFFAOYSA-N 0 0 247.298 2.235 40 10 BECBRN C[NH2+]Cc1cc(Cl)cc(Cl)c1[O-] ZINC000022143662 173387532 /nfs/dbraw/zinc/38/75/32/173387532.db2.gz RXXZQETZKIFORS-UHFFFAOYSA-N 0 0 206.072 2.418 40 10 BECBRN C[C@H]1CCCCN1C(=O)Cc1ccc(N)cc1 ZINC000020154931 177072622 /nfs/dbraw/zinc/07/26/22/177072622.db2.gz KVGHOKITTHULMF-NSHDSACASA-N 0 0 232.327 2.212 40 10 BECBRN Cc1c(O)ccc2c1C(=O)c1ccccc1C2=O ZINC000038255067 525877920 /nfs/dbraw/zinc/87/79/20/525877920.db2.gz GKYPACIJAKRPRI-UHFFFAOYSA-N 0 0 238.242 2.476 40 10 BECBRN