smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCO[C@@H]1CN(Cc2cccc(C)n2)[C@@H]2CCCO[C@H]12 ZINC000096042355 185070563 /nfs/dbraw/zinc/07/05/63/185070563.db2.gz FMANAYBBOQNULC-ZACQAIPSSA-N 0 1 288.391 2.324 40 30 CEEBMN NC(=O)c1n[nH]c2ccc(N=Cc3ccccc3O)cc21 ZINC000089574619 540158471 /nfs/dbraw/zinc/15/84/71/540158471.db2.gz SWYLOXZCQHMUOO-CAOOACKPSA-N 0 1 280.287 2.118 40 30 CEEBMN C=C1OS(=O)(=O)C(C)=C2c3ccccc3C(O)=C21 ZINC000001659875 361214718 /nfs/dbraw/zinc/21/47/18/361214718.db2.gz JRQQRWJXBFEGRH-UHFFFAOYSA-N 0 1 262.286 2.248 40 30 CEEBMN Nc1ccc2c(c1)/C(=N/O)c1cc([N+](=O)[O-])ccc1-2 ZINC000017420373 361509942 /nfs/dbraw/zinc/50/99/42/361509942.db2.gz PQVSIUPQJCDZET-SQFISAMPSA-N 0 1 255.233 2.384 40 30 CEEBMN O=C1C=C2N[C@@H]3CCCC[C@H]3N=C2c2ccccc21 ZINC000104346568 364694572 /nfs/dbraw/zinc/69/45/72/364694572.db2.gz WXTYARJDSLUQQW-CHWSQXEVSA-N 0 1 252.317 2.470 40 30 CEEBMN N=C(Cc1ccccc1)NOC(=O)c1ccc(F)cc1 ZINC000226102598 370329452 /nfs/dbraw/zinc/32/94/52/370329452.db2.gz VIGIEGPCTQVOHF-UHFFFAOYSA-N 0 1 272.279 2.497 40 30 CEEBMN CCN(CC)[C@@H]1CS(=O)(=O)OC(c2ccccc2)=C1C ZINC000031769467 284784809 /nfs/dbraw/zinc/78/48/09/284784809.db2.gz POTCMTXCDHWWIS-CQSZACIVSA-N 0 1 295.404 2.488 40 30 CEEBMN CN1CCN(c2ncccc2C#N)[C@H](c2ccccc2)C1 ZINC000034679281 290059686 /nfs/dbraw/zinc/05/96/86/290059686.db2.gz DHUHYBBSQWQGSN-INIZCTEOSA-N 0 1 278.359 2.446 40 30 in-vitro CEEBMN C=CCO[C@@H]1CO[C@@]2(C1)CCCN(Cc1cccnc1)C2 ZINC000096048217 185072373 /nfs/dbraw/zinc/07/23/73/185072373.db2.gz JVQNAVIHTRPEGN-DLBZAZTESA-N 0 1 288.391 2.408 40 30 CEEBMN NC(=O)COc1ccc(/C=N/Cc2ccccc2)cc1 ZINC000199307887 539279101 /nfs/dbraw/zinc/27/91/01/539279101.db2.gz XPSKMBMDGGDMJW-WOJGMQOQSA-N 0 1 268.316 2.170 40 30 CEEBMN CC(=O)/C(=C/c1ccc(F)cc1)C(=O)CCN(C)C ZINC000001585817 361210211 /nfs/dbraw/zinc/21/02/11/361210211.db2.gz ANTJORVJBMIGPI-UVTDQMKNSA-N 0 1 263.312 2.319 40 30 CEEBMN Nc1cc2c(cc1[N+](=O)[O-])-c1ccccc1/C2=N/O ZINC000102837239 283659988 /nfs/dbraw/zinc/65/99/88/283659988.db2.gz UCHJWUYKBDWOMC-SQFISAMPSA-N 0 1 255.233 2.384 40 30 CEEBMN CN(C)/C=N\c1c(C#N)c(CC#N)nn1-c1ccccc1 ZINC000016999905 361500984 /nfs/dbraw/zinc/50/09/84/361500984.db2.gz DPYQUWGGLAXABI-WQRHYEAKSA-N 0 1 278.319 2.031 40 30 CEEBMN N#Cc1c[nH]c2ccc(I)cc2c1=O ZINC000020477996 361583644 /nfs/dbraw/zinc/58/36/44/361583644.db2.gz CNKWXTMFDVZLQN-UHFFFAOYSA-N 0 1 296.067 2.004 40 30 CEEBMN O=C1CCCC2=C1[C@H](c1ccccc1)C([N+](=O)[O-])O2 ZINC000100929266 296317088 /nfs/dbraw/zinc/31/70/88/296317088.db2.gz MSQIFBFZTVPDAY-GXTWGEPZSA-N 0 1 259.261 2.410 40 30 CEEBMN O=[N+]([O-])c1ccc(NN=Cc2ccccc2[N+](=O)[O-])nc1 ZINC000005162216 170072498 /nfs/dbraw/zinc/07/24/98/170072498.db2.gz YQEGEQMHULPPQQ-VGOFMYFVSA-N 0 1 287.235 2.344 40 30 CEEBMN Cn1c2ccccc2[nH]c1=NN=Cc1ccc(O)cc1O ZINC000005072503 170064241 /nfs/dbraw/zinc/06/42/41/170064241.db2.gz UIEUMFIFKPGHME-CXUHLZMHSA-N 0 1 282.303 2.431 40 30 CEEBMN CC(=O)[C@H]1[C@H](c2ccccc2)[C@@]2(C)OC(=O)[C@@H](C#N)[C@]12C ZINC000005712890 170132353 /nfs/dbraw/zinc/13/23/53/170132353.db2.gz CLGNSQRSVORXGC-NJNCZSALSA-N 0 1 283.327 2.451 40 30 CEEBMN CN1CC[C@]2(C/C(=N\O)c3ccccc3O2)CCC1=O ZINC000072398335 290245948 /nfs/dbraw/zinc/24/59/48/290245948.db2.gz JUTYQFQGASETJQ-DLEKYWELSA-N 0 1 274.320 2.029 40 30 CEEBMN CCCCCCOc1cccc(C=NNC(=N)NO)c1 ZINC000031771776 361718362 /nfs/dbraw/zinc/71/83/62/361718362.db2.gz LTCSNHQTFVORSB-WJDWOHSUSA-N 0 1 278.356 2.483 40 30 CEEBMN N#Cc1ccc(N2CCN(Cc3ccccc3)CC2)c(N)c1 ZINC000098149338 364535361 /nfs/dbraw/zinc/53/53/61/364535361.db2.gz XCLRRIXPHWPEEQ-UHFFFAOYSA-N 0 1 292.386 2.463 40 30 CEEBMN COc1ccc(N=NC(C#N)=C(N)N2CCCCC2)cc1 ZINC000102864887 364613976 /nfs/dbraw/zinc/61/39/76/364613976.db2.gz IOGIBCUQJOCULX-YNRUJBALSA-N 0 1 285.351 2.450 40 30 CEEBMN COc1cc2c(cc1CN=Nc1ccccn1)OCO2 ZINC000409053879 375518774 /nfs/dbraw/zinc/51/87/74/375518774.db2.gz ROKMUYXDBSOEMM-LZYBPNLTSA-N 0 1 271.276 2.265 40 30 CEEBMN Cc1n[nH]c(Sc2ccc(C#N)cc2[N+](=O)[O-])n1 ZINC000070462324 363088884 /nfs/dbraw/zinc/08/88/84/363088884.db2.gz MQFDBTHSTOJGPE-UHFFFAOYSA-N 0 1 261.266 2.044 40 30 CEEBMN Cc1nc(Sc2ccc(C#N)cc2[N+](=O)[O-])n[nH]1 ZINC000070462324 363088888 /nfs/dbraw/zinc/08/88/88/363088888.db2.gz MQFDBTHSTOJGPE-UHFFFAOYSA-N 0 1 261.266 2.044 40 30 CEEBMN CCN1CC[C@]2(C/C(=N\O)c3ccccc3O2)CCC1=O ZINC000072398337 363132888 /nfs/dbraw/zinc/13/28/88/363132888.db2.gz IIHMJXSPUGWIOT-YKBBIGDRSA-N 0 1 288.347 2.419 40 30 CEEBMN Cc1nc(C#N)c(NC[C@@H](c2ccco2)N(C)C)o1 ZINC000027562216 361654435 /nfs/dbraw/zinc/65/44/35/361654435.db2.gz PRLUJQJSUWOLSP-NSHDSACASA-N 0 1 260.297 2.163 40 30 CEEBMN CCN1CCN(c2c(N)cc(C#N)n2C2CCCC2)CC1 ZINC000225869669 273665865 /nfs/dbraw/zinc/66/58/65/273665865.db2.gz GAJMNGMWZXRCMR-UHFFFAOYSA-N 0 1 287.411 2.199 40 30 CEEBMN CCc1n[nH]c(=S)n1N=Cc1ccc(OCC#N)cc1 ZINC000008164232 343361848 /nfs/dbraw/zinc/36/18/48/343361848.db2.gz OVNOKQRIBBJPOH-OQLLNIDSSA-N 0 1 287.348 2.288 40 30 CEEBMN CCN(CC)[C@H]1CS(=O)(=O)OC(c2ccccc2)=C1C ZINC000031769469 361719045 /nfs/dbraw/zinc/71/90/45/361719045.db2.gz POTCMTXCDHWWIS-AWEZNQCLSA-N 0 1 295.404 2.488 40 30 CEEBMN O=[N+]([O-])c1ccc([O-])c(C=NNc2cc[nH+]cc2)c1 ZINC000035023296 361803867 /nfs/dbraw/zinc/80/38/67/361803867.db2.gz METHGGQWUPBRNF-RIYZIHGNSA-N 0 1 258.237 2.141 40 30 CEEBMN C=CCNC(=O)CN1CCC(c2ccc(F)cc2)CC1 ZINC000012113950 361372750 /nfs/dbraw/zinc/37/27/50/361372750.db2.gz GRPHBWSZSSPKLV-UHFFFAOYSA-N 0 1 276.355 2.307 40 30 CEEBMN N#CC1C(=O)Nc2nc3ccccc3n2[C@H]1c1cccnc1 ZINC000020638060 361584559 /nfs/dbraw/zinc/58/45/59/361584559.db2.gz VPQWHCHTVAMJSU-FZMZJTMJSA-N 0 1 289.298 2.113 40 30 CEEBMN CCOC(=O)C(=NNc1ccccc1Cl)C(C)=O ZINC000017128883 361506012 /nfs/dbraw/zinc/50/60/12/361506012.db2.gz JVLGUIBFGNVKOX-PTNGSMBKSA-N 0 1 268.700 2.260 40 30 CEEBMN CC[C@H](C)n1c(C#N)cc(N)c1N1CCN(CC)CC1 ZINC000225869625 370323660 /nfs/dbraw/zinc/32/36/60/370323660.db2.gz CAZVSKISZXRJMI-LBPRGKRZSA-N 0 1 275.400 2.055 40 30 CEEBMN C=CC[N@H+]1CCCC[C@@H]1c1cc(=O)n2[n-]ccc2n1 ZINC000257265073 190022839 /nfs/dbraw/zinc/02/28/39/190022839.db2.gz LXFNDTOQZGBIKV-GFCCVEGCSA-N 0 1 258.325 2.148 40 30 CEEBMN CC1S/C(=N/N=C\c2ccccc2Cl)NC1=O ZINC000009189478 170365767 /nfs/dbraw/zinc/36/57/67/170365767.db2.gz GKVYAQPAMPEKFK-NCEFMCJXSA-N 0 1 267.741 2.281 40 30 CEEBMN CCNC(=N)Nc1nc(C)c2cc(Cl)ccc2n1 ZINC000035334971 172131561 /nfs/dbraw/zinc/13/15/61/172131561.db2.gz UZCBWGPBAIDUIW-UHFFFAOYSA-N 0 1 263.732 2.147 40 30 CEEBMN CN(/N=C\c1ccc2ccccc2c1)C1=NCCCN1 ZINC000017258506 361507416 /nfs/dbraw/zinc/50/74/16/361507416.db2.gz TUROTOFZYFQZNI-UNOMPAQXSA-N 0 1 266.348 2.455 40 30 CEEBMN COc1cc2c3c(c1O)C1(C=CC(=O)C=C1)C[C@H]3N(C)CC2 ZINC000028824877 361678638 /nfs/dbraw/zinc/67/86/38/361678638.db2.gz PNJUPRNTSWJWAX-CYBMUJFWSA-N 0 1 297.354 2.266 40 30 biogenic,in-man CEEBMN N=C(NCc1ccc(F)cc1)Nc1ncccc1[N+](=O)[O-] ZINC000225241095 370288392 /nfs/dbraw/zinc/28/83/92/370288392.db2.gz MGIOSVZDANNWKT-UHFFFAOYSA-N 0 1 289.270 2.056 40 30 CEEBMN CC(C)[C@H]1Oc2cc3oc(=O)ccc3cc2/C1=N\O ZINC000005633382 276036419 /nfs/dbraw/zinc/03/64/19/276036419.db2.gz VYRMLCIFDGFKEL-SXWSKBOKSA-N 0 1 259.261 2.388 40 30 CEEBMN CC(=O)[C@H]1[C@@H](c2ccccc2)[C@@]2(C)OC(=O)[C@@H](C#N)[C@]12C ZINC000005712898 278237710 /nfs/dbraw/zinc/23/77/10/278237710.db2.gz CLGNSQRSVORXGC-AEKWLRTRSA-N 0 1 283.327 2.451 40 30 CEEBMN O=C1CCCC2=C1[C@@H](c1ccccc1)C([N+](=O)[O-])O2 ZINC000100929268 280250299 /nfs/dbraw/zinc/25/02/99/280250299.db2.gz MSQIFBFZTVPDAY-TZMCWYRMSA-N 0 1 259.261 2.410 40 30 CEEBMN C=CCO[C@@H]1CN(Cc2ccccn2)[C@@H]2CCCO[C@H]12 ZINC000096042353 185070940 /nfs/dbraw/zinc/07/09/40/185070940.db2.gz CUZZCXFFGDTFFI-OAGGEKHMSA-N 0 1 274.364 2.016 40 30 CEEBMN N#Cc1ccc2nc([C@H]3CCN(C(=O)C4CC4)C3)[nH]c2c1 ZINC000049168771 362343001 /nfs/dbraw/zinc/34/30/01/362343001.db2.gz QVXVHMQGTJVQJD-LBPRGKRZSA-N 0 1 280.331 2.160 40 30 biogenic,in-vitro CEEBMN O=C(/C=C/c1ccc(O)c(O)c1)c1c(O)cc(O)cc1O ZINC000004252698 361307745 /nfs/dbraw/zinc/30/77/45/361307745.db2.gz CRBYNQCDRNZCNX-DUXPYHPUSA-N 0 1 288.255 2.111 40 30 in-vitro CEEBMN C=CCNC(=O)CN1CCC(c2ccc(OC)cc2)CC1 ZINC000012113916 361373126 /nfs/dbraw/zinc/37/31/26/361373126.db2.gz BBQHSRWJWFPJNX-UHFFFAOYSA-N 0 1 288.391 2.177 40 30 CEEBMN COc1cc(Br)cc(/C=N/O)c1OC(C)=O ZINC000216771029 394453223 /nfs/dbraw/zinc/45/32/23/394453223.db2.gz CVCCVSAYHLDLOL-LFYBBSHMSA-N 0 1 288.097 2.191 40 30 CEEBMN CN1CCN(c2ncccc2C#N)[C@@H](c2ccccc2)C1 ZINC000019474697 290059999 /nfs/dbraw/zinc/05/99/99/290059999.db2.gz DHUHYBBSQWQGSN-MRXNPFEDSA-N 0 1 278.359 2.446 40 30 CEEBMN O/N=C1\[C@H](N2CCN(c3ccccc3)CC2)[C@@H]2CC[C@H]1C2 ZINC000100971129 295390557 /nfs/dbraw/zinc/39/05/57/295390557.db2.gz KVJURMOPYZMDGO-RNGJPILGSA-N 0 1 285.391 2.437 40 30 CEEBMN C=CCO[C@@H]1CO[C@]2(C1)CCCN(Cc1ccncc1)C2 ZINC000096048223 185073626 /nfs/dbraw/zinc/07/36/26/185073626.db2.gz MKNNWZQGPBVIOZ-IRXDYDNUSA-N 0 1 288.391 2.408 40 30 CEEBMN N#CC1C(=O)Nc2nc3ccccc3n2[C@H]1c1ccncc1 ZINC000020638078 283065219 /nfs/dbraw/zinc/06/52/19/283065219.db2.gz ZEJKCNBSVGTDNP-RISCZKNCSA-N 0 1 289.298 2.113 40 30 CEEBMN O=C1OCC(c2ccccc2)(c2ccccc2)C(=O)N1O ZINC000001576538 361209168 /nfs/dbraw/zinc/20/91/68/361209168.db2.gz HIIADAHUBDDENZ-UHFFFAOYSA-N 0 1 283.283 2.341 40 30 CEEBMN Cc1nc(C#N)c(NC[C@H](c2ccco2)N(C)C)o1 ZINC000027562219 361654947 /nfs/dbraw/zinc/65/49/47/361654947.db2.gz PRLUJQJSUWOLSP-LLVKDONJSA-N 0 1 260.297 2.163 40 30 CEEBMN C#CCOC(=O)c1cc(Br)cc2nc[nH]c21 ZINC000073633943 363236249 /nfs/dbraw/zinc/23/62/49/363236249.db2.gz SJTDFUMCYZHQEB-UHFFFAOYSA-N 0 1 279.093 2.115 40 30 CEEBMN C=CCO[C@@H]1CN(Cc2scnc2C)[C@@H]2CCCO[C@H]12 ZINC000096042371 185070064 /nfs/dbraw/zinc/07/00/64/185070064.db2.gz LZUCTNOVXBQNJL-NFAWXSAZSA-N 0 1 294.420 2.386 40 30 CEEBMN C[C@H](O[C@@H]1CC(=O)Cc2c(O)ccc(O)c21)c1ccccc1 ZINC000005839829 394459444 /nfs/dbraw/zinc/45/94/44/394459444.db2.gz BZHHDXHGZFULPI-MNKNLDABSA-N 0 1 298.338 2.436 40 30 CEEBMN CCc1n[nH]c(=S)n1N=Cc1ccccc1OCC#N ZINC000045925742 343490581 /nfs/dbraw/zinc/49/05/81/343490581.db2.gz OQTPIYYYFQLHBD-OQLLNIDSSA-N 0 1 287.348 2.288 40 30 CEEBMN O/N=C1\[C@H](N2CCN(Cc3ccccc3)CC2)[C@@H]2CC[C@H]1C2 ZINC000100966008 394706384 /nfs/dbraw/zinc/70/63/84/394706384.db2.gz BFGGGMZJMAEXBH-IBIBKTPVSA-N 0 1 299.418 2.433 40 30 CEEBMN N=C(N)NN=C(c1ccccc1)c1ccccc1F ZINC000004758875 170012739 /nfs/dbraw/zinc/01/27/39/170012739.db2.gz DMWRNGDOMQODJH-QGOAFFKASA-N 0 1 256.284 2.061 40 30 CEEBMN CC(=O)/C(=C/c1ccccc1F)C(=O)CCN(C)C ZINC000001589324 326794877 /nfs/dbraw/zinc/79/48/77/326794877.db2.gz HKIZTRJLBLQIQX-RAXLEYEMSA-N 0 1 263.312 2.319 40 30 CEEBMN CN(C)/C=N/c1c(C#N)c(CC#N)nn1-c1ccccc1 ZINC000001669323 394452226 /nfs/dbraw/zinc/45/22/26/394452226.db2.gz DPYQUWGGLAXABI-WOJGMQOQSA-N 0 1 278.319 2.031 40 30 CEEBMN C(=NNC1=NCCCN1)c1ccc2ccccc2c1 ZINC000031862396 361721188 /nfs/dbraw/zinc/72/11/88/361721188.db2.gz PHLIIHPZJPKVJI-WQRHYEAKSA-N 0 1 252.321 2.113 40 30 CEEBMN O=[N+]([O-])c1ccc(NN=Cc2ccccc2[N+](=O)[O-])nc1 ZINC000031342675 361711009 /nfs/dbraw/zinc/71/10/09/361711009.db2.gz YQEGEQMHULPPQQ-AUWJEWJLSA-N 0 1 287.235 2.344 40 30 CEEBMN Cc1ccccc1[C@@H]1CC(=O)CC(=Nc2nonc2N)C1 ZINC000102331026 364590933 /nfs/dbraw/zinc/59/09/33/364590933.db2.gz DMGDPLPUKJAFKP-JTQLQIEISA-N 0 1 284.319 2.403 40 30 CEEBMN Cc1cc(C)n(-c2cc(NN=Cc3cccnc3)ncn2)n1 ZINC000004713133 170003480 /nfs/dbraw/zinc/00/34/80/170003480.db2.gz VEMKRXQXLLIDJP-DJKKODMXSA-N 0 1 293.334 2.120 40 30 CEEBMN CC(C)N(CCC#N)C(=O)c1c[nH]c2ccccc2c1=O ZINC000005643834 170123467 /nfs/dbraw/zinc/12/34/67/170123467.db2.gz UTUVVGYJOSDVIH-UHFFFAOYSA-N 0 1 283.331 2.292 40 30 CEEBMN C=C(C)CN1CCN(Cc2c[nH]nc2C(C)(C)C)CC1 ZINC000022912493 273483519 /nfs/dbraw/zinc/48/35/19/273483519.db2.gz IXWLOJBVADLDRN-UHFFFAOYSA-N 0 1 276.428 2.401 40 30 CEEBMN CNC(=O)C(C#N)C(=O)C[C@@H]1C[C@@H](C)CC(C)(C)C1 ZINC000110575328 186303658 /nfs/dbraw/zinc/30/36/58/186303658.db2.gz MUZOKSPRXKEVSL-WOPDTQHZSA-N 0 1 264.369 2.294 40 30 CEEBMN COC(=O)C(=O)C(C#N)c1c(Cl)cccc1Cl ZINC000001616311 361212944 /nfs/dbraw/zinc/21/29/44/361212944.db2.gz QEMMPKFGNJOGLX-ZCFIWIBFSA-N 0 1 272.087 2.343 40 30 CEEBMN Cc1ccccc1[C@H]1CC(=O)CC(=Nc2nonc2N)C1 ZINC000102331022 364590325 /nfs/dbraw/zinc/59/03/25/364590325.db2.gz DMGDPLPUKJAFKP-SNVBAGLBSA-N 0 1 284.319 2.403 40 30 CEEBMN CCN1CC[C@@]2(C/C(=N\O)c3ccccc3O2)CCC1=O ZINC000072398338 285381483 /nfs/dbraw/zinc/38/14/83/285381483.db2.gz IIHMJXSPUGWIOT-VAFHRPCXSA-N 0 1 288.347 2.419 40 30 CEEBMN CCCCn1c(=O)c(/C=N/O)c(O)c2ccccc21 ZINC000006636078 170220946 /nfs/dbraw/zinc/22/09/46/170220946.db2.gz JKXNBOUDIKGYOR-OQLLNIDSSA-N 0 1 260.293 2.315 40 30 CEEBMN CC(C)[C@@H]1Oc2cc3oc(=O)ccc3cc2/C1=N\O ZINC000005633439 276008344 /nfs/dbraw/zinc/00/83/44/276008344.db2.gz VYRMLCIFDGFKEL-MRPLLJTBSA-N 0 1 259.261 2.388 40 30 CEEBMN O/N=C1/CCC[C@H]1N1CCN(Cc2ccccc2)CC1 ZINC000100964958 295390139 /nfs/dbraw/zinc/39/01/39/295390139.db2.gz YUGZMMAQUJSXPR-CFBLSMTOSA-N 0 1 273.380 2.187 40 30 CEEBMN Oc1cccc(C=Nn2c(=S)[nH]nc2C(F)F)c1 ZINC000002790154 361251758 /nfs/dbraw/zinc/25/17/58/361251758.db2.gz VRBLBWYSBVDVBX-WLRTZDKTSA-N 0 1 270.264 2.092 40 30 CEEBMN N#CC1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccncc1 ZINC000020638081 361585136 /nfs/dbraw/zinc/58/51/36/361585136.db2.gz ZEJKCNBSVGTDNP-BXUZGUMPSA-N 0 1 289.298 2.113 40 30 CEEBMN COc1ccccc1N=Cc1nn[nH]c1[Si](C)(C)C ZINC000221821081 370245973 /nfs/dbraw/zinc/24/59/73/370245973.db2.gz BTBQIPYKXFCSER-NTEUORMPSA-N 0 1 274.400 2.109 40 30 CEEBMN C=CCO[C@@H]1CN(Cc2ccncc2)[C@@H]2CCCO[C@H]12 ZINC000096042354 185070151 /nfs/dbraw/zinc/07/01/51/185070151.db2.gz AZHXYWSEDACZNM-OAGGEKHMSA-N 0 1 274.364 2.016 40 30 CEEBMN CN(/N=C/c1ccc2ccccc2c1)C1=NCCCN1 ZINC000001645636 361213903 /nfs/dbraw/zinc/21/39/03/361213903.db2.gz TUROTOFZYFQZNI-XDHOZWIPSA-N 0 1 266.348 2.455 40 30 CEEBMN CC(=O)/C(=C\c1cccs1)C(=O)CCN(C)C ZINC000005618605 170120487 /nfs/dbraw/zinc/12/04/87/170120487.db2.gz SDXODGCVYADSIN-FMIVXFBMSA-N 0 1 251.351 2.241 40 30 CEEBMN CCCCCCOc1cccc(C=NNC(=N)NO)c1 ZINC000005782684 170140139 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NIOMMPFYUOGBFC-GYBQTFJISA-N 0 1 261.350 2.327 40 30 CEEBMN Oc1ccccc1C=Nn1c(=S)[nH]nc1C(F)(F)F ZINC000000453423 361176089 /nfs/dbraw/zinc/17/60/89/361176089.db2.gz IEWOTCLDQOULNQ-RZNTYIFUSA-N 0 1 288.254 2.173 40 30 CEEBMN COc1cc(OC)cc(C2(C#N)CCN(C)CC2)c1 ZINC000001577602 361209108 /nfs/dbraw/zinc/20/91/08/361209108.db2.gz HQXSFHZYGCXGAO-UHFFFAOYSA-N 0 1 260.337 2.191 40 30 CEEBMN CC1S/C(=N/N=C\c2ccc(Cl)cc2)NC1=O ZINC000013547941 361431106 /nfs/dbraw/zinc/43/11/06/361431106.db2.gz GWZVMNYOTPGVLK-NCEFMCJXSA-N 0 1 267.741 2.281 40 30 CEEBMN C=CCN1CCN(C2CCOCC2)Cc2cccnc21 ZINC000096198896 364408275 /nfs/dbraw/zinc/40/82/75/364408275.db2.gz DHPWBINRVRIVJT-UHFFFAOYSA-N 0 1 273.380 2.069 40 30 CEEBMN C=CCO[C@H]1CN(Cc2ccccn2)[C@@H]2CCCO[C@@H]21 ZINC000107207364 364709541 /nfs/dbraw/zinc/70/95/41/364709541.db2.gz CUZZCXFFGDTFFI-PMPSAXMXSA-N 0 1 274.364 2.016 40 30 CEEBMN Cc1c(C#N)c(=O)n(C)c(O)c1NN=C1C=CC(=O)C=C1 ZINC000005749021 170136747 /nfs/dbraw/zinc/13/67/47/170136747.db2.gz LHYYGSFTNRQDIL-WUKNDPDISA-N 0 1 284.275 2.392 40 30 CEEBMN Cc1nc2n(n1)[C@H](c1ccco1)C1=C(C[C@@H](C)CC1=O)N2 ZINC000010339540 361350520 /nfs/dbraw/zinc/35/05/20/361350520.db2.gz BTAKLODLQNBPKQ-XLKFXECMSA-N 0 1 284.319 2.448 40 30 CEEBMN N#Cc1cccc2[nH]nc(I)c21 ZINC000014986024 394464807 /nfs/dbraw/zinc/46/48/07/394464807.db2.gz ASELKRKBVMZMSK-UHFFFAOYSA-N 0 1 269.045 2.039 40 30 CEEBMN N[C@@H](CS)c1nc2cc(Br)ccc2[nH]1 ZINC000085397132 179050077 /nfs/dbraw/zinc/05/00/77/179050077.db2.gz OZVHVCLGSKOWPE-LURJTMIESA-N 0 1 272.171 2.255 40 30 CEEBMN Nc1ccccc1NC=C1C(=O)Oc2ccccc2C1=O ZINC000104268321 364690301 /nfs/dbraw/zinc/69/03/01/364690301.db2.gz UYVKOAYPFTVSIG-LUAWRHEFSA-N 0 1 280.283 2.367 40 30 CEEBMN N=C(Nc1ncccc1[N+](=O)[O-])NC1CCCCC1 ZINC000225240804 370288163 /nfs/dbraw/zinc/28/81/63/370288163.db2.gz VAMXNIRDSRYKRB-UHFFFAOYSA-N 0 1 263.301 2.049 40 30 CEEBMN N#C[C@@H](C=O)C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000005568210 170114691 /nfs/dbraw/zinc/11/46/91/170114691.db2.gz ITJIOFXIESFJDM-LURJTMIESA-N 0 1 257.076 2.271 40 30 CEEBMN Cc1cccc([C@H]2CC(=O)CC(=Nc3nonc3N)C2)c1 ZINC000100903284 364551975 /nfs/dbraw/zinc/55/19/75/364551975.db2.gz WLFOQZQSZQKJPR-LLVKDONJSA-N 0 1 284.319 2.403 40 30 CEEBMN Cc1ccc(/C(CSC(=S)N(C)C)=N/O)c(O)c1 ZINC000005542511 170111115 /nfs/dbraw/zinc/11/11/15/170111115.db2.gz DSAKOLNKMVSEBR-JLHYYAGUSA-N 0 1 284.406 2.459 40 30 CEEBMN N[C@H](CS)c1nc2cc(Br)ccc2[nH]1 ZINC000085397130 179049838 /nfs/dbraw/zinc/04/98/38/179049838.db2.gz OZVHVCLGSKOWPE-ZCFIWIBFSA-N 0 1 272.171 2.255 40 30 CEEBMN C=C(CN(C)C)C(=O)c1cc(OC)c(OC)cc1OC ZINC000061860574 362694215 /nfs/dbraw/zinc/69/42/15/362694215.db2.gz KFEUHMSTVKWZAL-UHFFFAOYSA-N 0 1 279.336 2.013 40 30 CEEBMN O=C1C=C2N[C@H]3CCCC[C@H]3N=C2c2ccccc21 ZINC000104346559 364694669 /nfs/dbraw/zinc/69/46/69/364694669.db2.gz WXTYARJDSLUQQW-QWHCGFSZSA-N 0 1 252.317 2.470 40 30 CEEBMN C=CCN1C(=O)CC[C@H]2[C@@H]1CCN2Cc1c(C)noc1C ZINC000096056516 185077379 /nfs/dbraw/zinc/07/73/79/185077379.db2.gz GSCATOQGIGOYMT-GJZGRUSLSA-N 0 1 289.379 2.043 40 30 CEEBMN CNC(=O)C(C#N)C(=O)C[C@H]1C[C@@H](C)CC(C)(C)C1 ZINC000110575333 186303422 /nfs/dbraw/zinc/30/34/22/186303422.db2.gz MUZOKSPRXKEVSL-UTUOFQBUSA-N 0 1 264.369 2.294 40 30 CEEBMN CC(=O)/C(=C/c1ccc(C)cc1)C(=O)CCN(C)C ZINC000001580569 361210204 /nfs/dbraw/zinc/21/02/04/361210204.db2.gz SIMGHNSKRXVRSW-PTNGSMBKSA-N 0 1 259.349 2.488 40 30 CEEBMN CNC(=N)NN=Cc1ccc2c(c1)Cc1ccccc1-2 ZINC000031959305 361723929 /nfs/dbraw/zinc/72/39/29/361723929.db2.gz ACIHEBOHKXHRSW-GRSHGNNSSA-N 0 1 264.332 2.126 40 30 CEEBMN C=CCN1CC[C@@H]2[C@@H]1CCN2C(=O)c1ccoc1C ZINC000096184334 364407556 /nfs/dbraw/zinc/40/75/56/364407556.db2.gz PGJYOZWKWZPQMK-UONOGXRCSA-N 0 1 260.337 2.063 40 30 CEEBMN C=CCO[C@H]1CO[C@]2(C1)CCCN(Cc1ccccn1)C2 ZINC000096048214 364399853 /nfs/dbraw/zinc/39/98/53/364399853.db2.gz HAZNXIXBXLIDEU-SJORKVTESA-N 0 1 288.391 2.408 40 30 CEEBMN Nc1cc(N)nc(S[C@H]2CCCCCC/C2=N/O)n1 ZINC000100965049 364553200 /nfs/dbraw/zinc/55/32/00/364553200.db2.gz QIHPHKVBBXBIPJ-NRMZQKLJSA-N 0 1 281.385 2.286 40 30 CEEBMN O=S(=O)(Oc1cccc(/C=N\O)c1)c1ccccc1 ZINC000409063413 375519004 /nfs/dbraw/zinc/51/90/04/375519004.db2.gz BIJUPRCWYOVHQZ-UVTDQMKNSA-N 0 1 277.301 2.262 40 30 CEEBMN N#C[C@H](C=O)C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000005568207 170114659 /nfs/dbraw/zinc/11/46/59/170114659.db2.gz ITJIOFXIESFJDM-ZCFIWIBFSA-N 0 1 257.076 2.271 40 30 CEEBMN COc1ccc2c3c1O[C@@H]1CC(=O)C=C[C@]31CCN(C)C2 ZINC000004097653 295278615 /nfs/dbraw/zinc/27/86/15/295278615.db2.gz QENVUHCAYXAROT-RHSMWYFYSA-N 0 1 285.343 2.059 40 30 CEEBMN C=CCO[C@@H]1CN(Cc2c(C)noc2C)[C@@H]2CCCO[C@H]12 ZINC000097953780 526820707 /nfs/dbraw/zinc/82/07/07/526820707.db2.gz HTPNSPFXWHUIHE-OAGGEKHMSA-N 0 1 292.379 2.226 40 30 CEEBMN C=CCN1CC[C@@H]2[C@@H]1CCN2C(=O)c1cccc(C#N)c1 ZINC000096184360 364407485 /nfs/dbraw/zinc/40/74/85/364407485.db2.gz XQDCVTVBWPLOQE-JKSUJKDBSA-N 0 1 281.359 2.033 40 30 CEEBMN CCCCCCCCCCS(=O)(=O)c1nc(N)n[n-]1 ZINC000103764346 364668332 /nfs/dbraw/zinc/66/83/32/364668332.db2.gz QDSNHALURCFKJQ-UHFFFAOYSA-N 0 1 288.417 2.301 40 30 CEEBMN CCCCCCCCCCS(=O)(=O)c1n[n-]c(N)n1 ZINC000103764346 364668338 /nfs/dbraw/zinc/66/83/38/364668338.db2.gz QDSNHALURCFKJQ-UHFFFAOYSA-N 0 1 288.417 2.301 40 30 CEEBMN CCCCCCCCCCS(=O)(=O)c1n[nH]c(N)n1 ZINC000103764346 364668343 /nfs/dbraw/zinc/66/83/43/364668343.db2.gz QDSNHALURCFKJQ-UHFFFAOYSA-N 0 1 288.417 2.301 40 30 CEEBMN CC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)CCN(C)C ZINC000005552117 170112334 /nfs/dbraw/zinc/11/23/34/170112334.db2.gz IWCDVLDAGYFXMM-GXDHUFHOSA-N 0 1 290.319 2.088 40 30 CEEBMN COc1c2c(cc3c1[C@H](C/C(C)=N/O)[N@@H+](C)CC3)OCO2 ZINC000100747609 277365639 /nfs/dbraw/zinc/36/56/39/277365639.db2.gz YOYOJDLMJVKPRB-UJFYRASASA-N 0 1 292.335 2.193 40 30 CEEBMN COc1c2c(cc3c1[C@H](C/C(C)=N/O)N(C)CC3)OCO2 ZINC000100747609 277365641 /nfs/dbraw/zinc/36/56/41/277365641.db2.gz YOYOJDLMJVKPRB-UJFYRASASA-N 0 1 292.335 2.193 40 30 CEEBMN O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1N1CCN(c2ccccc2)CC1 ZINC000100971131 230392251 /nfs/dbraw/zinc/39/22/51/230392251.db2.gz KVJURMOPYZMDGO-NJFKYAKCSA-N 0 1 285.391 2.437 40 30 CEEBMN Cc1nc2n(n1)[C@@H](c1ccco1)C1=C(C[C@H](C)CC1=O)N2 ZINC000010339539 361350446 /nfs/dbraw/zinc/35/04/46/361350446.db2.gz BTAKLODLQNBPKQ-RTHLEPHNSA-N 0 1 284.319 2.448 40 30 CEEBMN Nc1cc(N)nc(S[C@@H]2CCCCCC/C2=N/O)n1 ZINC000100965047 364553010 /nfs/dbraw/zinc/55/30/10/364553010.db2.gz QIHPHKVBBXBIPJ-QQWZZVHASA-N 0 1 281.385 2.286 40 30 CEEBMN COc1ccc(C/N=C\c2ccc(OCC(N)=O)cc2)cc1 ZINC000408962344 375518941 /nfs/dbraw/zinc/51/89/41/375518941.db2.gz HPJKDGJXZQEDBS-ODLFYWEKSA-N 0 1 298.342 2.178 40 30 CEEBMN CCc1n[nH]c(=S)n1N=Cc1cccc(OC)c1O ZINC000005410310 170095605 /nfs/dbraw/zinc/09/56/05/170095605.db2.gz MQWWQDUKRWEMHE-NTUHNPAUSA-N 0 1 278.337 2.099 40 30 CEEBMN O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1N1CCN(Cc2ccccc2)CC1 ZINC000100966012 230392243 /nfs/dbraw/zinc/39/22/43/230392243.db2.gz BFGGGMZJMAEXBH-GNKPLSLPSA-N 0 1 299.418 2.433 40 30 CEEBMN C[C@@H](O)CC#CCN1CCC[C@@H](c2cccnc2)C1 ZINC000003623321 361286656 /nfs/dbraw/zinc/28/66/56/361286656.db2.gz DBPAGPQKWSYXFH-GDBMZVCRSA-N 0 1 258.365 2.035 40 30 CEEBMN CC(=O)/C(=C\c1ccc(F)cc1)C(=O)CCN(C)C ZINC000016941183 361500229 /nfs/dbraw/zinc/50/02/29/361500229.db2.gz ANTJORVJBMIGPI-GXDHUFHOSA-N 0 1 263.312 2.319 40 30 CEEBMN Cc1ccccc1N=Cc1nn[nH]c1[Si](C)(C)C ZINC000221820786 370246491 /nfs/dbraw/zinc/24/64/91/370246491.db2.gz NJBIYTHYWILLMO-NTEUORMPSA-N 0 1 258.401 2.409 40 30 CEEBMN C[Si](C)(C)c1n[nH]nc1C=NC1CCCCC1 ZINC000221833229 370246540 /nfs/dbraw/zinc/24/65/40/370246540.db2.gz VWMYFGITTLRTOX-LCYFTJDESA-N 0 1 250.422 2.102 40 30 CEEBMN N#Cc1ccc2c(I)[nH]nc2c1 ZINC000042689663 394503952 /nfs/dbraw/zinc/50/39/52/394503952.db2.gz FRYOUXROKRKPQP-UHFFFAOYSA-N 0 1 269.045 2.039 40 30 CEEBMN C=CCN1C(=O)CCC12CCN(Cc1ccco1)CC2 ZINC000096075404 185089914 /nfs/dbraw/zinc/08/99/14/185089914.db2.gz IJRDBRLXCNAFTI-UHFFFAOYSA-N 0 1 274.364 2.423 40 30 CEEBMN CCc1n[nH]c(Sc2ccc([N+](=O)[O-])cc2C#N)n1 ZINC000042633125 362107157 /nfs/dbraw/zinc/10/71/57/362107157.db2.gz XJTVRBZWWGGTQS-UHFFFAOYSA-N 0 1 275.293 2.298 40 30 CEEBMN CCc1nc(Sc2ccc([N+](=O)[O-])cc2C#N)n[nH]1 ZINC000042633125 362107165 /nfs/dbraw/zinc/10/71/65/362107165.db2.gz XJTVRBZWWGGTQS-UHFFFAOYSA-N 0 1 275.293 2.298 40 30 CEEBMN CC(=O)/C(=C\c1ccc(C)cc1)C(=O)CCN(C)C ZINC000001580568 361210268 /nfs/dbraw/zinc/21/02/68/361210268.db2.gz SIMGHNSKRXVRSW-RVDMUPIBSA-N 0 1 259.349 2.488 40 30 CEEBMN O=[N+]([O-])c1ccc(NN=Cc2cccc([N+](=O)[O-])c2)nc1 ZINC000031298304 361710282 /nfs/dbraw/zinc/71/02/82/361710282.db2.gz KBOUAISGKKDPPB-AUWJEWJLSA-N 0 1 287.235 2.344 40 30 CEEBMN C[C@@H](O[C@@H]1CC(=O)Cc2c(O)ccc(O)c21)c1ccccc1 ZINC000005839838 394459026 /nfs/dbraw/zinc/45/90/26/394459026.db2.gz BZHHDXHGZFULPI-VUYXQBRFSA-N 0 1 298.338 2.436 40 30 CEEBMN CC(=O)[C@@H]1[C@H](c2ccccc2)[C@@]2(C)OC(=O)[C@@H](C#N)[C@]12C ZINC000005712658 278233008 /nfs/dbraw/zinc/23/30/08/278233008.db2.gz CLGNSQRSVORXGC-BDLOOMQFSA-N 0 1 283.327 2.451 40 30 CEEBMN