smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#CCCCSc1nc(C=Cc2cccs2)n[nH]1 ZINC000012813059 230371028 /nfs/dbraw/zinc/37/10/28/230371028.db2.gz WQERSYDXMYMDNC-AATRIKPKSA-N 0 1 276.390 3.432 50 30 CGEAMN CCOC(=O)C(C#N)[C@@H](c1ccco1)c1ccccc1OC ZINC000000105380 368290988 /nfs/dbraw/zinc/29/09/88/368290988.db2.gz IHPGYIFHMJXLSW-BBRMVZONSA-N 0 1 299.326 3.123 50 30 CGEAMN N#CC1(N2CCCCC2)CCN(Cc2ccccc2)CC1 ZINC000002570122 368466501 /nfs/dbraw/zinc/46/65/01/368466501.db2.gz XXZATAXHOSMHKY-UHFFFAOYSA-N 0 1 283.419 3.031 50 30 in-vitro CGEAMN C=CCSc1nc(C=Cc2ccc(F)cc2)n[nH]1 ZINC000014173858 368676965 /nfs/dbraw/zinc/67/69/65/368676965.db2.gz WJWXTTCGSCBKJN-VMPITWQZSA-N 0 1 261.325 3.392 50 30 CGEAMN CC(=NNc1nc2ccccc2[nH]1)c1ccccc1O ZINC000254607551 377711267 /nfs/dbraw/zinc/71/12/67/377711267.db2.gz KQCBWGOEINFAPB-UHFFFAOYSA-N 0 1 266.304 3.105 50 30 CGEAMN COc1ccc(Cl)cc1-c1n[nH]c(S[C@H](C)C#N)n1 ZINC000006463968 170203139 /nfs/dbraw/zinc/20/31/39/170203139.db2.gz JFIJKEHAFCFWQZ-SSDOTTSWSA-N 0 1 294.767 3.138 50 30 CGEAMN O=C(CN(CC1CCCCC1)C1CC1)Nc1nncs1 ZINC000048583868 416453356 /nfs/dbraw/zinc/45/33/56/416453356.db2.gz SQBJRNNQPMASRW-UHFFFAOYSA-N 0 1 294.424 3.171 50 30 CGEAMN CN(CC(=O)/C=C1/N(C)c2ccccc2C1(C)C)CC1CC1 ZINC000103532079 637978605 /nfs/dbraw/zinc/97/86/05/637978605.db2.gz FIBULKNVSIAHIV-WOJGMQOQSA-N 0 1 298.430 3.209 50 30 CGEAMN O=C(C=Cc1ccco1)Nc1nc(-c2ccccc2)n[nH]1 ZINC000096871161 345906996 /nfs/dbraw/zinc/90/69/96/345906996.db2.gz FSXCLIULHZCXSD-HJWRWDBZSA-N 0 1 280.287 3.366 50 30 CGEAMN CCn1ccnc1[C@H]1CCCN(Cc2ccccc2C#N)C1 ZINC000091594194 180201889 /nfs/dbraw/zinc/20/18/89/180201889.db2.gz MUFRAODROAGDAU-KRWDZBQOSA-N 0 1 294.402 3.154 50 30 CGEAMN Fc1ccccc1C=NNc1nc2ccccc2[nH]1 ZINC000003909483 283028824 /nfs/dbraw/zinc/02/88/24/283028824.db2.gz OQIVLCCQGYQPCO-CXUHLZMHSA-N 0 1 254.268 3.148 50 30 CGEAMN COC1C(=O)c2ccccc2C(=O)C1=Nc1ccc(C)cc1 ZINC000000531380 368383857 /nfs/dbraw/zinc/38/38/57/368383857.db2.gz SHBMMHXXUIDWTC-UHFFFAOYSA-N 0 1 293.322 3.344 50 30 CGEAMN Cc1csc(C(C#N)C(=O)c2ccccc2F)n1 ZINC000001238780 368404221 /nfs/dbraw/zinc/40/42/21/368404221.db2.gz CLJVURZTUAAWOB-SNVBAGLBSA-N 0 1 260.293 3.081 50 30 CGEAMN N#Cc1cccc(C(=O)c2cccc(CN3CCCC3)c2)c1 ZINC000002515053 368458519 /nfs/dbraw/zinc/45/85/19/368458519.db2.gz VDYVGRXUMWOZSY-UHFFFAOYSA-N 0 1 290.366 3.385 50 30 CGEAMN O=C1C[C@H](c2ccccc2)CC2=N[C@@H]3CCCC[C@@H]3NC=C12 ZINC000005342914 368562100 /nfs/dbraw/zinc/56/21/00/368562100.db2.gz QHHVMULABNCBPL-HYVNUMGLSA-N 0 1 294.398 3.372 50 30 CGEAMN OC(C#CCN1CCCC1)(c1ccccc1)c1ccccc1 ZINC000004215160 368536681 /nfs/dbraw/zinc/53/66/81/368536681.db2.gz LWPXJPFOEPMIRG-UHFFFAOYSA-N 0 1 291.394 3.022 50 30 in-man CGEAMN N#CCC[C@H](C#N)CN1CCCC2(CCCCC2)C1 ZINC000071902825 369812836 /nfs/dbraw/zinc/81/28/36/369812836.db2.gz HLOOUQRUCANFAW-OAHLLOKOSA-N 0 1 259.397 3.476 50 30 CGEAMN CC(C)(C)C(=O)C=C(O)C(O)=CC(=O)C(C)(C)C ZINC000100331188 370277368 /nfs/dbraw/zinc/27/73/68/370277368.db2.gz CNVTVSNMYNWYBJ-FIFLTTCUSA-N 0 1 254.326 3.101 50 30 CGEAMN CC(C)(C)C(=O)C=C(O)C(=O)CC(=O)C(C)(C)C ZINC000100331188 370277371 /nfs/dbraw/zinc/27/73/71/370277371.db2.gz CNVTVSNMYNWYBJ-FIFLTTCUSA-N 0 1 254.326 3.101 50 30 CGEAMN Oc1ccccc1CN=Nc1ccc2ccccc2n1 ZINC000005011646 170054987 /nfs/dbraw/zinc/05/49/87/170054987.db2.gz DWLVYMCSQRJOBF-GZTJUZNOSA-N 0 1 263.300 3.386 50 30 CGEAMN C=C(C)CN(CC)Cc1coc2ccc(C)cc2c1=O ZINC000000216772 640919253 /nfs/dbraw/zinc/91/92/53/640919253.db2.gz CPGJBXCFLVWIAS-UHFFFAOYSA-N 0 1 271.360 3.499 50 30 CGEAMN N#Cc1c(=O)[nH]c2c(c1-c1ccco1)CCc1ccccc1-2 ZINC000000159946 283072120 /nfs/dbraw/zinc/07/21/20/283072120.db2.gz BGAILKRVPPNTLW-UHFFFAOYSA-N 0 1 288.306 3.272 50 30 CGEAMN CCOC(=O)C(C#N)[C@@H](c1ccco1)c1ccccc1OC ZINC000000105384 368290585 /nfs/dbraw/zinc/29/05/85/368290585.db2.gz IHPGYIFHMJXLSW-CJNGLKHVSA-N 0 1 299.326 3.123 50 30 CGEAMN N#Cc1ccccc1C(=O)c1ccc(CN2CC=CC2)cc1 ZINC000002514885 368458743 /nfs/dbraw/zinc/45/87/43/368458743.db2.gz WQWLJXVVZBRZEW-UHFFFAOYSA-N 0 1 288.350 3.161 50 30 CGEAMN C=CCOc1ccc(CNCc2cccnc2)cc1OCC ZINC000002860699 368482932 /nfs/dbraw/zinc/48/29/32/368482932.db2.gz AICYLZXDRQQSPP-UHFFFAOYSA-N 0 1 298.386 3.335 50 30 CGEAMN O=C(/C=C/c1ccc2c(c1)OCO2)c1ccccc1O ZINC000004252609 368539667 /nfs/dbraw/zinc/53/96/67/368539667.db2.gz CWSQRPNIIOUPKK-FNORWQNLSA-N 0 1 268.268 3.017 50 30 CGEAMN O=C(C=CNc1ccc([N+](=O)[O-])cc1)c1ccccc1O ZINC000071772507 541896837 /nfs/dbraw/zinc/89/68/37/541896837.db2.gz NASDPDHPRZCQFW-MDZDMXLPSA-N 0 1 284.271 3.109 50 30 CGEAMN N#CC1CCC(c2ccccc2)(c2ccccc2)C1=O ZINC000001564908 303167033 /nfs/dbraw/zinc/16/70/33/303167033.db2.gz RXYJNLXDPIKOPK-CQSZACIVSA-N 0 1 261.324 3.475 50 30 CGEAMN C(=NN=c1[nH]c2ccccc2s1)c1ccc2c(c1)OCO2 ZINC000004610906 344860187 /nfs/dbraw/zinc/86/01/87/344860187.db2.gz PSXFZKHQJJCJDJ-UHFFFAOYSA-N 0 1 297.339 3.471 50 30 CGEAMN C(=[NH+][N-]c1nc2ccccc2s1)c1ccc2c(c1)OCO2 ZINC000004610906 344860189 /nfs/dbraw/zinc/86/01/89/344860189.db2.gz PSXFZKHQJJCJDJ-UHFFFAOYSA-N 0 1 297.339 3.471 50 30 CGEAMN CCOC(=O)C(C#N)[C@H](Cc1ccccc1)c1ccco1 ZINC000000209097 368315600 /nfs/dbraw/zinc/31/56/00/368315600.db2.gz KMYJGYUGDSWKGF-GJZGRUSLSA-N 0 1 283.327 3.309 50 30 CGEAMN CCOC(=O)C(C#N)[C@H](c1ccco1)c1ccc(F)cc1 ZINC000000506901 368381334 /nfs/dbraw/zinc/38/13/34/368381334.db2.gz IQBBPFRKRLWGRA-DZGCQCFKSA-N 0 1 287.290 3.253 50 30 CGEAMN CCOC(=O)C(C#N)[C@@H](c1ccco1)c1ccc(C)cc1 ZINC000000507592 368381391 /nfs/dbraw/zinc/38/13/91/368381391.db2.gz MNIJGUAWMPBPFI-HOCLYGCPSA-N 0 1 283.327 3.423 50 30 CGEAMN Cc1ccc(C=Nn2c(=S)[nH]nc2-c2ccco2)cc1 ZINC000001254221 368406082 /nfs/dbraw/zinc/40/60/82/368406082.db2.gz JCBDBOWOQYOUJO-OQLLNIDSSA-N 0 1 284.344 3.391 50 30 CGEAMN COc1cccc(C=NNc2nc3ccccc3s2)c1O ZINC000003909381 368524605 /nfs/dbraw/zinc/52/46/05/368524605.db2.gz TXSUSGRSADVYNX-CXUHLZMHSA-N 0 1 299.355 3.457 50 30 CGEAMN COc1cccc(O)c1C(=O)/C=C/c1ccccc1 ZINC000004252734 368539388 /nfs/dbraw/zinc/53/93/88/368539388.db2.gz ZGXVPIGRFJUIEA-ZHACJKMWSA-N 0 1 254.285 3.297 50 30 CGEAMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1cccc(C)n1 ZINC000013126361 368643382 /nfs/dbraw/zinc/64/33/82/368643382.db2.gz SYSVSLRSHXFSAX-WOJGMQOQSA-N 0 1 292.342 3.340 50 30 CGEAMN C[C@H](c1cccnc1)N(C)Cc1cccc(C#N)c1 ZINC000058305382 369563772 /nfs/dbraw/zinc/56/37/72/369563772.db2.gz RJAWWALQJBURIR-CYBMUJFWSA-N 0 1 251.333 3.146 50 30 CGEAMN C[C@@H]1CN(c2ccccc2)CCN1Cc1ccc(C#N)cc1 ZINC000065388001 369671988 /nfs/dbraw/zinc/67/19/88/369671988.db2.gz HSOUYLSDKUODPY-MRXNPFEDSA-N 0 1 291.398 3.269 50 30 CGEAMN CCCCc1[nH]nc2c1C(=NOCC)CC(C)(C)C2 ZINC000096310133 370210451 /nfs/dbraw/zinc/21/04/51/370210451.db2.gz RUAGZIRSRAUNQH-QGOAFFKASA-N 0 1 263.385 3.465 50 30 CGEAMN Cc1cnc([C@H](C)NCCOc2cccc(C#N)c2)s1 ZINC000097112397 370227470 /nfs/dbraw/zinc/22/74/70/370227470.db2.gz YLKQAUSOIHLXGV-LBPRGKRZSA-N 0 1 287.388 3.053 50 30 CGEAMN C/C(=N\Nc1ccc(Cl)cc1)c1c(O)cc(C)oc1=O ZINC000100334511 370277100 /nfs/dbraw/zinc/27/71/00/370277100.db2.gz WKYGCFVLANBGFR-CXUHLZMHSA-N 0 1 292.722 3.143 50 30 CGEAMN Cc1ccccc1-c1n[nH]c(=S)n1N=Cc1ccco1 ZINC000254860389 377715010 /nfs/dbraw/zinc/71/50/10/377715010.db2.gz KRMUAULTHYUOIK-UHFFFAOYSA-N 0 1 284.344 3.391 50 30 CGEAMN C=CCn1cc(CN[C@H](C)c2cccc(OC)c2)c(C)n1 ZINC000055211102 392097841 /nfs/dbraw/zinc/09/78/41/392097841.db2.gz VUPMARCYJLNIHW-CYBMUJFWSA-N 0 1 285.391 3.237 50 30 CGEAMN N#Cc1ccc(NC[C@H](c2ccco2)N2CCCCC2)nc1 ZINC000044893298 175273150 /nfs/dbraw/zinc/27/31/50/175273150.db2.gz UXWNMTIRYLLPEE-OAHLLOKOSA-N 0 1 296.374 3.185 50 30 CGEAMN CCn1cc(CN2CCC[C@H]2c2ccccn2)cc1C#N ZINC000072152761 176327277 /nfs/dbraw/zinc/32/72/77/176327277.db2.gz YJZVSNDDXNBXTR-KRWDZBQOSA-N 0 1 280.375 3.112 50 30 CGEAMN Cc1nc2ccc(C(=O)NCCN3CC=C(C)CC3)cc2o1 ZINC000329005625 534648263 /nfs/dbraw/zinc/64/82/63/534648263.db2.gz MTBFWMLXEDFKBP-UHFFFAOYSA-N 0 1 299.374 3.093 50 30 CGEAMN C=CC[C@@H]1CC=C[C@@H](C)[N@H+]1Cc1ccc(OC)nc1 ZINC001506395243 937989467 /nfs/dbraw/zinc/98/94/67/937989467.db2.gz FKGYNVIBTLDWGG-UKRRQHHQSA-N 0 1 258.365 3.185 50 30 CGEAMN O=[N+]([O-])c1ccc(C=NNc2nc3ccccc3o2)cc1 ZINC000013142118 344880628 /nfs/dbraw/zinc/88/06/28/344880628.db2.gz OTFSSODKJATZQV-UHFFFAOYSA-N 0 1 282.259 3.182 50 30 CGEAMN O=C(/C=C/c1csc([N+](=O)[O-])c1)c1ccc(O)cc1F ZINC000071879347 345404742 /nfs/dbraw/zinc/40/47/42/345404742.db2.gz CIDSFFUHCSFOTM-DAFODLJHSA-N 0 1 293.275 3.397 50 30 CGEAMN CC(C)=N/N=c1/[nH]c(-c2cc3ccccc3oc2=O)cs1 ZINC000000060594 368281001 /nfs/dbraw/zinc/28/10/01/368281001.db2.gz NWSVVSRDUMWFNG-UHFFFAOYSA-N 0 1 299.355 3.146 50 30 CGEAMN Cc1ccc(-n2ncc(C#N)c2/N=C/N2CCCCC2)cc1 ZINC000000505622 368381790 /nfs/dbraw/zinc/38/17/90/368381790.db2.gz CEVHGFRXEKQZEP-CPNJWEJPSA-N 0 1 293.374 3.198 50 30 CGEAMN COc1ccc2c(C)cc(N=NCc3ccncc3)nc2c1 ZINC000004159964 368533485 /nfs/dbraw/zinc/53/34/85/368533485.db2.gz QNIJRXWJQYBHAZ-YBFXNURJSA-N 0 1 292.342 3.393 50 30 CGEAMN COc1ccc(C=NN=c2[nH]c3ccccc3[nH]2)c(OC)c1 ZINC000004149620 368534258 /nfs/dbraw/zinc/53/42/58/368534258.db2.gz JXAQHAIRDVJFQC-LICLKQGHSA-N 0 1 296.330 3.026 50 30 CGEAMN COc1ccc(/C=C\C(=O)c2ccccc2O)cc1 ZINC000004691810 368556821 /nfs/dbraw/zinc/55/68/21/368556821.db2.gz NXBNYUSXDBHELA-FLIBITNWSA-N 0 1 254.285 3.297 50 30 CGEAMN CC(C)(C)c1n[nH]c(SCc2ccc(C#N)cc2F)n1 ZINC000012260446 368606490 /nfs/dbraw/zinc/60/64/90/368606490.db2.gz QMWRQTZPFRZRLX-UHFFFAOYSA-N 0 1 290.367 3.405 50 30 CGEAMN CC(C)(C)c1nc(SCc2ccc(C#N)cc2F)n[nH]1 ZINC000012260446 368606494 /nfs/dbraw/zinc/60/64/94/368606494.db2.gz QMWRQTZPFRZRLX-UHFFFAOYSA-N 0 1 290.367 3.405 50 30 CGEAMN CC#CCN1CC=C(c2cnn(Cc3ccccc3)c2)CC1 ZINC000065527143 369682919 /nfs/dbraw/zinc/68/29/19/369682919.db2.gz WBGCEVBHXMVBCD-UHFFFAOYSA-N 0 1 291.398 3.044 50 30 CGEAMN C[N@@H+](Cc1cn2ccccc2c1C#N)C1CCCC1 ZINC000170627766 372644919 /nfs/dbraw/zinc/64/49/19/372644919.db2.gz FQJREGJGOZLMLS-UHFFFAOYSA-N 0 1 253.349 3.185 50 30 CGEAMN Cc1cc(NN=Cc2cccnc2)nc(-c2ccccc2)n1 ZINC000252624483 377642543 /nfs/dbraw/zinc/64/25/43/377642543.db2.gz POSICMUFITUOCJ-UHFFFAOYSA-N 0 1 289.342 3.293 50 30 CGEAMN Oc1ccc(C=NNc2nc3ccccc3s2)c(O)c1 ZINC000254442524 377707154 /nfs/dbraw/zinc/70/71/54/377707154.db2.gz LOJVMPWEUHXTBY-UHFFFAOYSA-N 0 1 285.328 3.154 50 30 CGEAMN CSC(N=CN(C)C)=Nc1ccc(Cl)cc1 ZINC000334157448 286645895 /nfs/dbraw/zinc/64/58/95/286645895.db2.gz WXYCMPUMNMFKLM-UHFFFAOYSA-N 0 1 255.774 3.280 50 30 CGEAMN C=C(Cl)CSc1nc(-c2ccccc2F)n[nH]1 ZINC000009502052 170379491 /nfs/dbraw/zinc/37/94/91/170379491.db2.gz NYIXFDZTEPUXCD-UHFFFAOYSA-N 0 1 269.732 3.455 50 30 CGEAMN COC(=O)C1=C(O)C(=Cc2ccc(Cl)cc2)CCC1 ZINC000051329887 277124353 /nfs/dbraw/zinc/12/43/53/277124353.db2.gz QSCHCEQTPXDQSD-STRFDMGBSA-N 0 1 278.735 3.266 50 30 CGEAMN Cc1ccc2nc([C@H]3CCCN([C@@H](C)CC#N)C3)[nH]c2c1 ZINC000097032962 534507995 /nfs/dbraw/zinc/50/79/95/534507995.db2.gz HMFAPOWGFKHVKF-KBPBESRZSA-N 0 1 282.391 3.353 50 30 CGEAMN COc1ccccc1C=NNc1nc2ccccc2[nH]1 ZINC000254855536 640915982 /nfs/dbraw/zinc/91/59/82/640915982.db2.gz XWWCJTZGNJLCFB-UHFFFAOYSA-N 0 1 266.304 3.018 50 30 CGEAMN COc1ccccc1CN=Nc1nc2ccccc2[nH]1 ZINC000254855536 640915988 /nfs/dbraw/zinc/91/59/88/640915988.db2.gz XWWCJTZGNJLCFB-UHFFFAOYSA-N 0 1 266.304 3.018 50 30 CGEAMN Cc1ccc(C(=N)NOC(=O)CCC2CCCC2)cc1 ZINC000013520005 230371182 /nfs/dbraw/zinc/37/11/82/230371182.db2.gz YGTWKEGWPRNMJN-UHFFFAOYSA-N 0 1 274.364 3.129 50 30 CGEAMN CCOc1cccc(CNC(=NC)c2cccs2)c1 ZINC000071843644 345404962 /nfs/dbraw/zinc/40/49/62/345404962.db2.gz WGZNKTXSGLZRBM-UHFFFAOYSA-N 0 1 274.389 3.313 50 30 CGEAMN C=CCC[C@H](O)CN1CCC[C@@H]1c1nc2ccccc2n1C ZINC000108323963 186211308 /nfs/dbraw/zinc/21/13/08/186211308.db2.gz BIQWFHOJLHJSAJ-WMLDXEAASA-N 0 1 299.418 3.037 50 30 CGEAMN COc1ccc(/C=C/C(=O)c2ccc(OC)cc2O)cc1 ZINC000004252588 368539987 /nfs/dbraw/zinc/53/99/87/368539987.db2.gz OAAPAFSEMHJNTF-BJMVGYQFSA-N 0 1 284.311 3.306 50 30 CGEAMN 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374368630 /nfs/dbraw/zinc/36/86/30/374368630.db2.gz WHABYDXFVNYANW-NSHDSACASA-N 0 1 296.252 3.055 50 30 CGEAMN C#Cc1ccc(CN[C@@H]2CCOc3ccccc32)cc1 ZINC000328587405 275388121 /nfs/dbraw/zinc/38/81/21/275388121.db2.gz MTPUKDOMUJPXSC-QGZVFWFLSA-N 0 1 263.340 3.281 50 30 CGEAMN C=CCc1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O ZINC000000394160 527066918 /nfs/dbraw/zinc/06/69/18/527066918.db2.gz FCNPWXFVAPWQQO-UHFFFAOYSA-N 0 1 292.338 3.174 50 30 CGEAMN CCCCN(Cc1c[nH]c(C#N)c1)Cc1ccncc1 ZINC000952969211 614960831 /nfs/dbraw/zinc/96/08/31/614960831.db2.gz IEHMLFRNHIICPZ-UHFFFAOYSA-N 0 1 268.364 3.084 50 30 CGEAMN C=CCNC(=O)CN(Cc1ccsc1)C1CCCCC1 ZINC001506415835 937989858 /nfs/dbraw/zinc/98/98/58/937989858.db2.gz APCCZFASXYKCDL-UHFFFAOYSA-N 0 1 292.448 3.185 50 30 CGEAMN Cc1csc(C(C#N)C(=O)c2cccc3c2ccn3C)n1 ZINC000076020423 345531101 /nfs/dbraw/zinc/53/11/01/345531101.db2.gz VVPDFJMYXRLPDL-CYBMUJFWSA-N 0 1 295.367 3.433 50 30 CGEAMN C=CCN1CC[C@@](OC(=O)CC)(c2ccccc2)[C@H]1C ZINC000095882832 345900913 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CGEAMN C=CCN(CCO)Cc1ccc(-c2cccc(F)c2C)o1 ZINC000093511823 370138978 /nfs/dbraw/zinc/13/89/78/370138978.db2.gz VWTPWCCMTRSYID-UHFFFAOYSA-N 0 1 289.350 3.374 50 30 CGEAMN Cc1ccc(N=Cc2cc([N+](=O)[O-])cc(C)c2O)c(O)c1 ZINC000252601277 377641623 /nfs/dbraw/zinc/64/16/23/377641623.db2.gz DZDXEOJCKWGAHF-UHFFFAOYSA-N 0 1 286.287 3.373 50 30 CGEAMN CC1S/C(=N\N=C2CCC(C(C)(C)C)CC2)NC1=O ZINC000005573366 391923558 /nfs/dbraw/zinc/92/35/58/391923558.db2.gz YJLMSRYZGDQCKW-RGURZIINSA-N 0 1 281.425 3.186 50 30 CGEAMN Brc1ccc(C=NNc2ccccn2)cc1 ZINC000004737977 170008545 /nfs/dbraw/zinc/00/85/45/170008545.db2.gz XQRNYCRKOMTZFY-OQLLNIDSSA-N 0 1 276.137 3.290 50 30 CGEAMN C=C(C)CN(CC)C(=O)CN(C)[C@@H]1CCc2ccccc21 ZINC000040049999 174185218 /nfs/dbraw/zinc/18/52/18/174185218.db2.gz PITJLBGIIMUWEC-QGZVFWFLSA-N 0 1 286.419 3.030 50 30 CGEAMN N#Cc1ccc(CN(Cc2ccco2)C2CC2)cc1 ZINC000044648765 175223631 /nfs/dbraw/zinc/22/36/31/175223631.db2.gz QHGCXQJRIBWVSZ-UHFFFAOYSA-N 0 1 252.317 3.316 50 30 CGEAMN C=CCn1cc(CN2CCC[C@H]2c2ccccn2)c(C)n1 ZINC000055108755 519277051 /nfs/dbraw/zinc/27/70/51/519277051.db2.gz ZHBZYUVRIPPNDR-KRWDZBQOSA-N 0 1 282.391 3.110 50 30 CGEAMN CCCCCCCC(=O)N1CCCC[C@H]1c1nnc[nH]1 ZINC000179356762 528117471 /nfs/dbraw/zinc/11/74/71/528117471.db2.gz JXBAFBAWZPUSBN-ZDUSSCGKSA-N 0 1 278.400 3.219 50 30 CGEAMN CC[C@H](Oc1ccccc1Cl)C(=O)Nc1nnc(C)[nH]1 ZINC000096451250 529165574 /nfs/dbraw/zinc/16/55/74/529165574.db2.gz ZSBLLTCALRSFAU-JTQLQIEISA-N 0 1 294.742 3.212 50 30 CGEAMN CC[C@H](Oc1ccccc1Cl)C(=O)Nc1nc(C)n[nH]1 ZINC000096451250 529165576 /nfs/dbraw/zinc/16/55/76/529165576.db2.gz ZSBLLTCALRSFAU-JTQLQIEISA-N 0 1 294.742 3.212 50 30 CGEAMN N#C[C@H](C(=O)c1ccncc1)c1nc2ccccc2s1 ZINC000000041636 344854044 /nfs/dbraw/zinc/85/40/44/344854044.db2.gz DTSOWZXTTPXNFG-LLVKDONJSA-N 0 1 279.324 3.181 50 30 CGEAMN N#CC(C(=O)c1ccncc1)c1nc2ccccc2s1 ZINC000000041636 344854047 /nfs/dbraw/zinc/85/40/47/344854047.db2.gz DTSOWZXTTPXNFG-LLVKDONJSA-N 0 1 279.324 3.181 50 30 CGEAMN CCOc1ccc(C(=O)CC=Nc2cc(C)on2)cc1 ZINC000075249520 345498520 /nfs/dbraw/zinc/49/85/20/345498520.db2.gz HTHIDETXGCIGMU-CMDGGOBGSA-N 0 1 272.304 3.190 50 30 CGEAMN CCOC(=O)C(C#N)[C@H](Cc1ccccc1)c1ccco1 ZINC000000209102 368315659 /nfs/dbraw/zinc/31/56/59/368315659.db2.gz KMYJGYUGDSWKGF-LSDHHAIUSA-N 0 1 283.327 3.309 50 30 CGEAMN COc1ccc(C(=O)/C=C/c2ccccc2OC)c(O)c1 ZINC000004040095 368528521 /nfs/dbraw/zinc/52/85/21/368528521.db2.gz YSOOAJSZRVJKCW-JXMROGBWSA-N 0 1 284.311 3.306 50 30 biogenic CGEAMN N=C(Cc1ccc(Cl)cc1)NOC(=O)c1cccs1 ZINC000012655595 368622650 /nfs/dbraw/zinc/62/26/50/368622650.db2.gz BCIFRUGAUTZDHR-UHFFFAOYSA-N 0 1 294.763 3.073 50 30 CGEAMN O/N=C1/c2ccccc2-c2nnc(-c3ccccc3)cc21 ZINC000013571666 368657969 /nfs/dbraw/zinc/65/79/69/368657969.db2.gz QOXXQCDGXARNAG-JZJYNLBNSA-N 0 1 273.295 3.351 50 30 CGEAMN CCc1nc(C)c(-c2cc(C3CCC3)nc(N)c2C#N)[nH]1 ZINC000067587189 369720900 /nfs/dbraw/zinc/72/09/00/369720900.db2.gz CHLFAGAZWDGZFY-UHFFFAOYSA-N 0 1 281.363 3.064 50 30 CGEAMN COCC#CCSc1nc(Cc2ccccc2)c(C)[nH]1 ZINC000089547822 370043486 /nfs/dbraw/zinc/04/34/86/370043486.db2.gz NNUDBMRILHPOLX-UHFFFAOYSA-N 0 1 286.400 3.051 50 30 CGEAMN Cc1ccsc1C(=O)C(C#N)c1ccc(F)cn1 ZINC000080417249 541923939 /nfs/dbraw/zinc/92/39/39/541923939.db2.gz JSSUMPZUWDJXCI-SNVBAGLBSA-N 0 1 260.293 3.081 50 30 CGEAMN Cc1ccsc1C(=O)[C@H](C#N)c1ccc(F)cn1 ZINC000080417249 541923942 /nfs/dbraw/zinc/92/39/42/541923942.db2.gz JSSUMPZUWDJXCI-SNVBAGLBSA-N 0 1 260.293 3.081 50 30 CGEAMN COc1ccc(CN[C@@H]2CCOc3ccccc32)cc1C#N ZINC000237317957 376738617 /nfs/dbraw/zinc/73/86/17/376738617.db2.gz UTYVNSWQZSZTPZ-MRXNPFEDSA-N 0 1 294.354 3.180 50 30 CGEAMN Cc1ccc2nc([C@H]3CCCN([C@H](C)CC#N)C3)[nH]c2c1 ZINC000108461450 397653122 /nfs/dbraw/zinc/65/31/22/397653122.db2.gz HMFAPOWGFKHVKF-KGLIPLIRSA-N 0 1 282.391 3.353 50 30 CGEAMN N#Cc1c(NC(=O)c2ccccc2O)sc2c1CCCC2 ZINC000008869339 170357881 /nfs/dbraw/zinc/35/78/81/170357881.db2.gz NWUYLJCKNAEWIT-UHFFFAOYSA-N 0 1 298.367 3.456 50 30 CGEAMN C[C@@H]1CCCCN1Cc1c(C#N)c2ccccc2n1C ZINC000000806684 274286584 /nfs/dbraw/zinc/28/65/84/274286584.db2.gz KXZXVMGRGJASPU-CYBMUJFWSA-N 0 1 267.376 3.424 50 30 CGEAMN C=CCn1cc(CN2CCC[C@@H]2c2ccccn2)c(C)n1 ZINC000055108753 519277363 /nfs/dbraw/zinc/27/73/63/519277363.db2.gz ZHBZYUVRIPPNDR-QGZVFWFLSA-N 0 1 282.391 3.110 50 30 CGEAMN CN(C)c1ccc(C=NC2=NN(c3ccccc3)CC2)cc1 ZINC000263632563 620357009 /nfs/dbraw/zinc/35/70/09/620357009.db2.gz SVYTZTMLLQJRNW-UHFFFAOYSA-N 0 1 292.386 3.395 50 30 CGEAMN CCOC(=O)C(C#N)[C@@H](Cc1ccccc1)c1ccco1 ZINC000000209096 368315574 /nfs/dbraw/zinc/31/55/74/368315574.db2.gz KMYJGYUGDSWKGF-HUUCEWRRSA-N 0 1 283.327 3.309 50 30 CGEAMN S=c1[nH]nc(-c2ccccc2)n1N=Cc1ccccc1 ZINC000001241185 368405192 /nfs/dbraw/zinc/40/51/92/368405192.db2.gz DFCISOWMWAKUDC-LFIBNONCSA-N 0 1 280.356 3.490 50 30 CGEAMN O=[N+]([O-])c1ccc(C=NNc2nc3ccccc3o2)cc1 ZINC000003909430 368524388 /nfs/dbraw/zinc/52/43/88/368524388.db2.gz OTFSSODKJATZQV-OQLLNIDSSA-N 0 1 282.259 3.182 50 30 CGEAMN O=[N+]([O-])c1ccc(C=NNc2nc3ccccc3s2)cc1 ZINC000003909428 368524799 /nfs/dbraw/zinc/52/47/99/368524799.db2.gz WVQRTTNMKYRIPJ-OQLLNIDSSA-N 0 1 298.327 3.072 50 30 CGEAMN COc1ccccc1/C=C/C(=O)c1ccccc1O ZINC000004252599 368539453 /nfs/dbraw/zinc/53/94/53/368539453.db2.gz SNTIPKTZVAKPOX-ZHACJKMWSA-N 0 1 254.285 3.297 50 30 CGEAMN Cc1ccc(CC2S/C(=N/c3ccccc3)NC2=O)cc1 ZINC000016994045 368725317 /nfs/dbraw/zinc/72/53/17/368725317.db2.gz FRYCBGCSPQJFKH-OAHLLOKOSA-N 0 1 296.395 3.457 50 30 CGEAMN N#CC1(NC2CCCCC2)CCN(Cc2ccccc2)CC1 ZINC000017003623 368725321 /nfs/dbraw/zinc/72/53/21/368725321.db2.gz MNEJRCLOVDRIAQ-UHFFFAOYSA-N 0 1 297.446 3.467 50 30 CGEAMN O=[N+]([O-])c1ccccc1NN=Cc1ccccc1F ZINC000031895905 368921577 /nfs/dbraw/zinc/92/15/77/368921577.db2.gz VKIZBZZUXBAISM-DHDCSXOGSA-N 0 1 259.240 3.180 50 30 CGEAMN CC(=O)Nc1nc(-c2ccc(Cl)cc2Cl)n[nH]1 ZINC000039389341 369150409 /nfs/dbraw/zinc/15/04/09/369150409.db2.gz BZDWXKRGHKKQHE-UHFFFAOYSA-N 0 1 271.107 3.386 50 30 CGEAMN C=CC(=O)N[C@@H](c1nnc[nH]1)c1cccc(C(F)(F)F)c1 ZINC000328600163 374368796 /nfs/dbraw/zinc/36/87/96/374368796.db2.gz WHABYDXFVNYANW-LLVKDONJSA-N 0 1 296.252 3.055 50 30 CGEAMN COc1ccc(C(C)=NNc2nc3ccccc3[nH]2)c(O)c1 ZINC000254391809 377705574 /nfs/dbraw/zinc/70/55/74/377705574.db2.gz XRGRLQOOVAUDJF-UHFFFAOYSA-N 0 1 296.330 3.113 50 30 CGEAMN COc1ccc(-c2nc3ccc(C#N)cc3[nH]2)cc1[N+](=O)[O-] ZINC000095442575 256880821 /nfs/dbraw/zinc/88/08/21/256880821.db2.gz VINRZDPDLZWMGB-UHFFFAOYSA-N 0 1 294.270 3.018 50 30 CGEAMN N#Cc1cc([N+](=O)[O-])ccc1Nc1ccc2c[nH]nc2c1 ZINC000007986977 170312076 /nfs/dbraw/zinc/31/20/76/170312076.db2.gz AQAZNSLMALVJFD-UHFFFAOYSA-N 0 1 279.259 3.086 50 30 CGEAMN CCCc1n[nH]c(S[C@H](C#N)Cc2ccc(C)cc2)n1 ZINC000031795538 260142855 /nfs/dbraw/zinc/14/28/55/260142855.db2.gz XHGSJNYUMLNMBX-ZDUSSCGKSA-N 0 1 286.404 3.293 50 30 CGEAMN CCCc1nc(S[C@H](C#N)Cc2ccc(C)cc2)n[nH]1 ZINC000031795538 260142857 /nfs/dbraw/zinc/14/28/57/260142857.db2.gz XHGSJNYUMLNMBX-ZDUSSCGKSA-N 0 1 286.404 3.293 50 30 CGEAMN C#Cc1ccc(CN[C@H]2CCOc3ccccc32)cc1 ZINC000328587404 275388134 /nfs/dbraw/zinc/38/81/34/275388134.db2.gz MTPUKDOMUJPXSC-KRWDZBQOSA-N 0 1 263.340 3.281 50 30 CGEAMN O/N=C/c1cc(Br)cc(C(F)(F)F)c1 ZINC000100014742 295390219 /nfs/dbraw/zinc/39/02/19/295390219.db2.gz IHTCFZSIRFGSFD-YIXHJXPBSA-N 0 1 268.032 3.276 50 30 CGEAMN C=CC[C@@]1(C(=O)[O-])CCC[N@H+](Cc2ccc(C)s2)C1 ZINC000091793974 180257562 /nfs/dbraw/zinc/25/75/62/180257562.db2.gz LQYKOSBVWRNPMU-OAHLLOKOSA-N 0 1 279.405 3.299 50 30 CGEAMN Cc1nc([C@H](Nc2ccc(C#N)c(Cl)c2)C(C)C)n[nH]1 ZINC000089497052 370042432 /nfs/dbraw/zinc/04/24/32/370042432.db2.gz VMZGEJLGAMXDQS-CYBMUJFWSA-N 0 1 289.770 3.447 50 30 CGEAMN CC1=Nc2ccccc2C1=NNc1ccc2c(c1)OCO2 ZINC000100845036 370284304 /nfs/dbraw/zinc/28/43/04/370284304.db2.gz CNCCURNBQMTNSX-KNTRCKAVSA-N 0 1 279.299 3.338 50 30 CGEAMN C=C(Br)CN[C@H](C)c1ccncc1CC ZINC000253393621 377688409 /nfs/dbraw/zinc/68/84/09/377688409.db2.gz YJHIHNNPGKSUPP-SNVBAGLBSA-N 0 1 269.186 3.203 50 30 CGEAMN CC1S/C(=N\c2ccc(Cl)cc2Cl)NC1=O ZINC000008535389 397603879 /nfs/dbraw/zinc/60/38/79/397603879.db2.gz WUWUMMALEQJBHM-YFKPBYRVSA-N 0 1 275.160 3.232 50 30 CGEAMN Fc1ccc(-c2csc(N=NCc3ccco3)n2)cc1 ZINC000004755691 170012693 /nfs/dbraw/zinc/01/26/93/170012693.db2.gz KQJYYYWXQZUJJW-LZYBPNLTSA-N 0 1 287.319 3.410 50 30 CGEAMN Brc1cccc(C=NNc2ccccn2)c1 ZINC000004981779 170048509 /nfs/dbraw/zinc/04/85/09/170048509.db2.gz FCVZTOJSYXVMTK-OQLLNIDSSA-N 0 1 276.137 3.290 50 30 CGEAMN O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)C([N+](=O)[O-])O2 ZINC000100796945 280250569 /nfs/dbraw/zinc/25/05/69/280250569.db2.gz NVQZCTRBTYDZTK-JSGCOSHPSA-N 0 1 293.706 3.064 50 30 CGEAMN N#Cc1ccc(O)c(NC(=O)[C@H]2CSc3ccccc32)c1 ZINC000096450063 230375728 /nfs/dbraw/zinc/37/57/28/230375728.db2.gz YCPWIADMCGPFAA-LBPRGKRZSA-N 0 1 296.351 3.092 50 30 CGEAMN CCOC(=O)C(C#N)[C@H](c1ccco1)c1ccccc1OC ZINC000000105374 368290635 /nfs/dbraw/zinc/29/06/35/368290635.db2.gz IHPGYIFHMJXLSW-XJKSGUPXSA-N 0 1 299.326 3.123 50 30 CGEAMN O=C(CC1C(=O)c2ccccc2C(=O)C1=O)c1ccccc1 ZINC000000433350 368365422 /nfs/dbraw/zinc/36/54/22/368365422.db2.gz OEKUAUCYHHOPGS-UHFFFAOYSA-N 0 1 292.290 3.151 50 30 biogenic CGEAMN C=CCSc1nc(-c2cccc(OC)c2)c(C#N)c(=O)[nH]1 ZINC000002758497 368475206 /nfs/dbraw/zinc/47/52/06/368475206.db2.gz NPAVQKOIRTUGON-UHFFFAOYSA-N 0 1 299.355 3.008 50 30 CGEAMN COc1ccc(C(=O)/C=C/c2ccccc2F)c(O)c1 ZINC000004279053 368541205 /nfs/dbraw/zinc/54/12/05/368541205.db2.gz QLUANDVFMYNJND-RMKNXTFCSA-N 0 1 272.275 3.436 50 30 CGEAMN COc1ccnc(CSC(=N)Nc2ccc(F)cc2)c1 ZINC000013111005 368642048 /nfs/dbraw/zinc/64/20/48/368642048.db2.gz YJWHVOYDCDVSBE-UHFFFAOYSA-N 0 1 291.351 3.109 50 30 CGEAMN Cc1ccc(C=NNc2ccccc2[N+](=O)[O-])s1 ZINC000016310641 368711596 /nfs/dbraw/zinc/71/15/96/368711596.db2.gz OHXQLOFTALHTNY-JYRVWZFOSA-N 0 1 261.306 3.411 50 30 CGEAMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccccn1 ZINC000018213087 368741826 /nfs/dbraw/zinc/74/18/26/368741826.db2.gz XISFMIOZQHQMNS-WQRHYEAKSA-N 0 1 278.315 3.032 50 30 CGEAMN 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