smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CSc1ccc(/C=C2\C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc1 ZINC000096459869 643090105 /nfs/dbraw/zinc/09/01/05/643090105.db2.gz SCKNJNSSQMPXDH-QMWDNBGHSA-N 0 0 380.476 2.030 10 10 GECERN CCc1ccc(/C=C2\C(=N)N3C(=NC2=O)SN=C3S(=O)(=O)CC)cc1 ZINC000096460440 643090160 /nfs/dbraw/zinc/09/01/60/643090160.db2.gz XWQMGZLPZSXFSY-AOAZTSALSA-N 0 0 376.463 2.260 10 10 GECERN Cc1cc(N2CCC[C@H]([NH2+]Cc3cccc(Br)c3[O-])C2=O)n(C)n1 ZINC000173851872 644362201 /nfs/dbraw/zinc/36/22/01/644362201.db2.gz PMASTGCGZWGOBF-AWEZNQCLSA-N 0 0 393.285 2.482 10 10 GECERN CC(=C\c1ccccc1)/C=C1\SC(=S)N(CC(=O)NCCCO)C1=O ZINC000016922519 204602387 /nfs/dbraw/zinc/60/23/87/204602387.db2.gz GDGRCTLRMWLZEV-RJSPBKBSSA-N 0 0 376.503 2.333 10 10 GECERN CCN(CC)c1ccc(CNC(=O)[C@H]2CCCN(c3cnn(C)c(=O)c3)C2)cc1 ZINC000065313924 570796286 /nfs/dbraw/zinc/79/62/86/570796286.db2.gz HJQMGMUNYDCRBS-SFHVURJKSA-N 0 0 397.523 2.159 10 10 GECERN COc1cc(Br)cc(CN2CCO[C@@H](Cn3cccn3)C2)c1O ZINC000122171333 643651056 /nfs/dbraw/zinc/65/10/56/643651056.db2.gz CKECYZNMDKPTNM-CQSZACIVSA-N 0 0 382.258 2.261 10 10 GECERN CCc1ccc(/C=C2/C(=N)N3N=C(S(=O)(=O)CC)SC3=NC2=O)cc1 ZINC000041083957 206194661 /nfs/dbraw/zinc/19/46/61/206194661.db2.gz HRESBAQLLUBJAC-NAXSCAEVSA-N 0 0 376.463 2.260 10 10 GECERN CCS(=O)(=O)C1=NN2C(=NC(=O)/C(=C\c3ccc(SC)cc3)C2=N)S1 ZINC000041083952 206195325 /nfs/dbraw/zinc/19/53/25/206195325.db2.gz CDEZEDLJXYVOAN-KRLNTZMLSA-N 0 0 394.503 2.420 10 10 GECERN CCN(Cc1cc(Br)ccc1O)C(=O)NC[C@@H]1CN(C)CCO1 ZINC000174750410 532077088 /nfs/dbraw/zinc/07/70/88/532077088.db2.gz YFWNJANNMHUAPJ-CQSZACIVSA-N 0 0 386.290 2.017 10 10 GECERN CC[C@@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000004581028 204055799 /nfs/dbraw/zinc/05/57/99/204055799.db2.gz NTAYQQFNWIOEMY-VDNWNZSNSA-N 0 0 394.427 2.071 10 10 GECERN N=C1/C(=C/c2ccc3c(c2)OCO3)C(=O)N=C2SC(c3cccnc3)=NN21 ZINC000006101360 206218926 /nfs/dbraw/zinc/21/89/26/206218926.db2.gz UEGURDFGPFKRMG-IJVJCDDPSA-N 0 0 377.385 2.478 10 10 GECERN CCN1C(=O)Cc2ccccc2[C@@H]1C(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000065169535 535434181 /nfs/dbraw/zinc/43/41/81/535434181.db2.gz LZMXFZFJEULVRL-JOCHJYFZSA-N 0 0 393.487 2.490 10 10 GECERN CCN(Cc1cc(Br)ccc1O)C(=O)NC[C@H]1CN(C)CCO1 ZINC000174750419 532076873 /nfs/dbraw/zinc/07/68/73/532076873.db2.gz YFWNJANNMHUAPJ-AWEZNQCLSA-N 0 0 386.290 2.017 10 10 GECERN COc1cc(Br)cc(CN2CCOC[C@H]2c2nc(C)no2)c1O ZINC000188472747 532348383 /nfs/dbraw/zinc/34/83/83/532348383.db2.gz OGHILCSSZGJVQT-LBPRGKRZSA-N 0 0 384.230 2.428 10 10 GECERN C[C@@H](Cc1ccc(O)c(O)c1)NC(=O)Nc1cc(Br)c(=O)n(C)c1 ZINC000193962996 532439774 /nfs/dbraw/zinc/43/97/74/532439774.db2.gz ZGNJTHQAODQNAD-VIFPVBQESA-N 0 0 396.241 2.312 10 10 GECERN COc1ccc(N2CCN(C(=O)c3nn(C)c(C)c3Br)CC2)cc1 ZINC000032647580 206090137 /nfs/dbraw/zinc/09/01/37/206090137.db2.gz PFSBIWVKOMOWNZ-UHFFFAOYSA-N 0 0 393.285 2.462 10 10 GECERN O=C1CCCC(=O)N1c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000012202666 204382943 /nfs/dbraw/zinc/38/29/43/204382943.db2.gz TUUPBKAIFSVMCY-UHFFFAOYSA-N 0 0 388.401 2.260 10 10 GECERN CCN(CC)c1ccc(CNC(=O)[C@@H]2CCCN(c3cnn(C)c(=O)c3)C2)cc1 ZINC000065313923 570796101 /nfs/dbraw/zinc/79/61/01/570796101.db2.gz HJQMGMUNYDCRBS-GOSISDBHSA-N 0 0 397.523 2.159 10 10 GECERN CCc1nnc([C@@H]2CN(Cc3cc(Br)cc(OC)c3O)CCO2)[nH]1 ZINC000129132561 532173186 /nfs/dbraw/zinc/17/31/86/532173186.db2.gz SKQSBSORYNIBHN-ZDUSSCGKSA-N 0 0 397.273 2.417 10 10 GECERN O=C(NN1C(=O)/C(=C2/C(=O)Nc3ccccc32)SC1=S)c1ccc(O)cc1 ZINC000005776071 204151025 /nfs/dbraw/zinc/15/10/25/204151025.db2.gz TXOQLRBTPDYJJU-YPKPFQOOSA-N 0 0 397.437 2.261 10 10 GECERN COC(=O)c1ccc(/C=C2\SC(=S)N(NC(=O)c3ccncc3)C2=O)cc1 ZINC000040867636 205073944 /nfs/dbraw/zinc/07/39/44/205073944.db2.gz JBOCDZSFGOUKBC-UVTDQMKNSA-N 0 0 399.453 2.414 10 10 GECERN COc1ccc(/C=C2/C(=N)N3N=C(N4CCCC4)SC3=NC2=O)cc1OC ZINC000041084948 206194667 /nfs/dbraw/zinc/19/46/67/206194667.db2.gz ZBVMQETWNUOPOZ-DTPIYVASSA-N 0 0 385.449 2.376 10 10 GECERN CCOc1cc(/C=C2/C(=N)N3N=C(N4CCCC4)SC3=NC2=O)ccc1O ZINC000041084977 206194765 /nfs/dbraw/zinc/19/47/65/206194765.db2.gz IIWZXODNIJWDBQ-DTPIYVASSA-N 0 0 385.449 2.463 10 10 GECERN O=C(NCCCCCCNC(=O)c1cccc(O)c1O)c1cccc(O)c1O ZINC000003647623 560189196 /nfs/dbraw/zinc/18/91/96/560189196.db2.gz JWUBPLNIABBTRS-UHFFFAOYSA-N 0 0 388.420 2.229 10 10 in-vitro GECERN Cc1cc2c(c3oc([C@@]4([C@H]5CO5)CO4)cc(=O)c13)C(=O)c1c(O)cccc1C2=O ZINC000006070328 560205022 /nfs/dbraw/zinc/20/50/22/560205022.db2.gz FKRPAYLQUQJMJZ-IVZQSRNASA-N 0 0 390.347 2.207 10 10 in-vitro GECERN CCN(Cc1cc(Br)ccc1O)C(=O)NCC(=O)NCC1CC1 ZINC000183789445 645003375 /nfs/dbraw/zinc/00/33/75/645003375.db2.gz RQXQLTWHCNSPPN-UHFFFAOYSA-N 0 0 384.274 2.212 10 10 GECERN CCS(=O)(=O)C1=NN2C(=NC(=O)/C(=C\c3c[nH]c4ccccc34)C2=N)S1 ZINC000041083939 209095360 /nfs/dbraw/zinc/09/53/60/209095360.db2.gz AUEIRKXPDXFFGA-JPEQSOJWSA-N 0 0 387.446 2.179 10 10 GECERN CCn1c(=O)c(C(=O)NCc2ccc(N3CCCC3)cc2)nc2cccnc21 ZINC000065282804 570780228 /nfs/dbraw/zinc/78/02/28/570780228.db2.gz OMDZMPDDUOMCCP-UHFFFAOYSA-N 0 0 377.448 2.342 10 10 GECERN COc1cc(Br)cc(CN2CCOC[C@@H]2c2nc(C)no2)c1O ZINC000188472768 532348412 /nfs/dbraw/zinc/34/84/12/532348412.db2.gz OGHILCSSZGJVQT-GFCCVEGCSA-N 0 0 384.230 2.428 10 10 GECERN Cc1cccc(N2C(=O)C[C@H](N3CCN(c4ccc5c(c4)OCO5)CC3)C2=O)c1 ZINC000020408177 207191492 /nfs/dbraw/zinc/19/14/92/207191492.db2.gz ZGGMARDKBFSBOP-SFHVURJKSA-N 0 0 393.443 2.178 10 10 GECERN Cc1ccc(/C=C2\C(=N)N3C(=NC2=O)SN=C3S(=O)(=O)CC(C)C)o1 ZINC000096460750 643090152 /nfs/dbraw/zinc/09/01/52/643090152.db2.gz DXGXCCVBQGRORU-NUXZWJQVSA-N 0 0 380.451 2.235 10 10 GECERN CCN1C(=O)Cc2ccccc2[C@H]1C(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000065169533 535434484 /nfs/dbraw/zinc/43/44/84/535434484.db2.gz LZMXFZFJEULVRL-QFIPXVFZSA-N 0 0 393.487 2.490 10 10 GECERN CC[C@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000018212591 207096134 /nfs/dbraw/zinc/09/61/34/207096134.db2.gz NTAYQQFNWIOEMY-SUWCGCSTSA-N 0 0 394.427 2.071 10 10 GECERN CC[C@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000019848870 207166010 /nfs/dbraw/zinc/16/60/10/207166010.db2.gz YLERWQOEHNKWDH-DLRJPAPCSA-N 0 0 380.400 2.076 10 10 GECERN CN1CCN(C2=NC(=O)/C(=C\c3cc(Br)ccc3O)S2)CC1 ZINC000020220128 207184311 /nfs/dbraw/zinc/18/43/11/207184311.db2.gz MRVHXAKCDVGREZ-UKTHLTGXSA-N 0 0 382.283 2.372 10 10 GECERN CCC(=O)N(C)CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccc2c(c1)OCO2 ZINC000035962818 207504249 /nfs/dbraw/zinc/50/42/49/207504249.db2.gz HBMMCALBFATFGR-KRWDZBQOSA-N 0 0 396.447 2.300 10 10 GECERN Nc1ccc(O)c2c1C(=O)c1c(O)cc(-c3ccc(O)c(O)c3)c(N)c1C2=O ZINC000038635903 207560159 /nfs/dbraw/zinc/56/01/59/207560159.db2.gz PZFWXFIOPGAEJT-UHFFFAOYSA-N 0 0 378.340 2.116 10 10 GECERN Cc1cccc(N2C(=O)C[C@@H](N3CCN(c4ccc5c(c4)OCO5)CC3)C2=O)c1 ZINC000103624956 136191241 /nfs/dbraw/zinc/19/12/41/136191241.db2.gz ZGGMARDKBFSBOP-GOSISDBHSA-N 0 0 393.443 2.178 10 10 GECERN COc1ccc(N2CCN(C(=O)c3cn4c(n3)CN(CC(C)C)CC4)CC2)cc1 ZINC000065230006 536689029 /nfs/dbraw/zinc/68/90/29/536689029.db2.gz XDCGUIJQMMHUCR-UHFFFAOYSA-N 0 0 397.523 2.326 10 10 GECERN CN(C)c1ccc([C@@H]2[C@H](S(=O)(=O)NCCc3ccccc3)CON2C)cc1 ZINC000034738688 570329373 /nfs/dbraw/zinc/32/93/73/570329373.db2.gz VVCSUKNPSFZKDB-WOJBJXKFSA-N 0 0 389.521 2.201 10 10 GECERN CC(C)S(=O)(=O)C1=NSC2=NC(=O)/C(=C/c3ccc(F)cc3)C(=N)N21 ZINC000096460832 643090041 /nfs/dbraw/zinc/09/00/41/643090041.db2.gz KLOCHSZEUSGMMW-XXHWOJSFSA-N 0 0 380.426 2.226 10 10 GECERN CC1CCN(C2=NN3C(=NC(=O)/C(=C\c4ccc(O)c(O)c4)C3=N)S2)CC1 ZINC000002432396 209115872 /nfs/dbraw/zinc/11/58/72/209115872.db2.gz DDOSBHCODYZKOM-RFCLUPQTSA-N 0 0 385.449 2.406 10 10 GECERN CC1CCN(C2=NN3C(=NC(=O)/C(=C\c4ccc([N+](=O)[O-])o4)C3=N)S2)CC1 ZINC000041084642 209095290 /nfs/dbraw/zinc/09/52/90/209095290.db2.gz LNIBBWOGVQTRAK-ZWGDPFMXSA-N 0 0 388.409 2.496 10 10 GECERN CN(C)c1ccc([C@H]2[C@@H](S(=O)(=O)NCCc3ccccc3)CON2C)cc1 ZINC000105049451 570913721 /nfs/dbraw/zinc/91/37/21/570913721.db2.gz VVCSUKNPSFZKDB-PMACEKPBSA-N 0 0 389.521 2.201 10 10 GECERN CC(C)c1ccc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc1 ZINC000041077737 209096199 /nfs/dbraw/zinc/09/61/99/209096199.db2.gz MNHSOUXSUAZOJH-XWFJYDPRSA-N 0 0 376.463 2.431 10 10 GECERN CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C/c3ccc(Cl)cc3)C(=N)N21 ZINC000096460295 643089904 /nfs/dbraw/zinc/08/99/04/643089904.db2.gz JDDFHCUPBCLVJB-GXMNMPHMSA-N 0 0 382.854 2.351 10 10 GECERN Cc1ccc(/C=C2/C(=N)N3N=C(S(=O)(=O)CC(C)C)SC3=NC2=O)o1 ZINC000041085216 212042484 /nfs/dbraw/zinc/04/24/84/212042484.db2.gz PTJYBYSQUMNQFH-IUJVOJJXSA-N 0 0 380.451 2.235 10 10 GECERN CN(C)c1ccc([C@@H]2[C@@H](S(=O)(=O)NCCc3ccccc3)CON2C)cc1 ZINC000105049453 570914014 /nfs/dbraw/zinc/91/40/14/570914014.db2.gz VVCSUKNPSFZKDB-VQTJNVASSA-N 0 0 389.521 2.201 10 10 GECERN COc1cc(Br)cc(CN2CCO[C@@H](c3nnc(C)[nH]3)C2)c1O ZINC000180106127 532258340 /nfs/dbraw/zinc/25/83/40/532258340.db2.gz GPPYYMQTIJQLHA-CYBMUJFWSA-N 0 0 383.246 2.163 10 10 GECERN O=C(CN1C(=O)/C(=C\c2ccccc2)SC1=S)NCCCn1ccnc1 ZINC000033537516 209182156 /nfs/dbraw/zinc/18/21/56/209182156.db2.gz TXZGCUSKSVINJC-RVDMUPIBSA-N 0 0 386.502 2.291 10 10 GECERN CSc1ccc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc1 ZINC000041077744 212043742 /nfs/dbraw/zinc/04/37/42/212043742.db2.gz HWCKBERZFZZIAU-DDADGOEASA-N 0 0 380.476 2.030 10 10 GECERN CC(=O)[C@@H](N=Nc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000100050774 211382722 /nfs/dbraw/zinc/38/27/22/211382722.db2.gz HXXOOSWHCMYQQV-UCMDFWOYSA-N 0 0 382.336 2.444 10 10 GECERN CC(=O)[C@H](N=Nc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000100050779 211382099 /nfs/dbraw/zinc/38/20/99/211382099.db2.gz HXXOOSWHCMYQQV-SKAIHHOBSA-N 0 0 382.336 2.444 10 10 GECERN CCN(CC)c1ncnc2c1cnn2CC(=O)NCc1ccc(N(C)C)cc1 ZINC000065295995 210986189 /nfs/dbraw/zinc/98/61/89/210986189.db2.gz LDVCUSOREVMYTA-UHFFFAOYSA-N 0 0 381.484 2.055 10 10 GECERN Cc1cc(N2CCC[C@@H]([NH2+]Cc3cccc(Br)c3[O-])C2=O)n(C)n1 ZINC000173851888 644362143 /nfs/dbraw/zinc/36/21/43/644362143.db2.gz PMASTGCGZWGOBF-CQSZACIVSA-N 0 0 393.285 2.482 10 10 GECERN CCOC(=O)CCN1C(=O)/C(=C2\c3ccccc3N(C)C2=O)SC1=S ZINC000028048187 209180882 /nfs/dbraw/zinc/18/08/82/209180882.db2.gz QVVQDIRFEUXEOY-YPKPFQOOSA-N 0 0 376.459 2.188 10 10 GECERN O=C1N=C(N2CCN(CCO)CC2)S/C1=C/c1ccccc1C(F)(F)F ZINC000020289582 210327252 /nfs/dbraw/zinc/32/72/52/210327252.db2.gz MPGBIMOPLYFCER-SDNWHVSQSA-N 0 0 385.411 2.286 10 10 GECERN COc1ccc(N2CCN(C(=O)C3CCN(c4nccc(C)n4)CC3)CC2)cc1 ZINC000065001621 536677662 /nfs/dbraw/zinc/67/76/62/536677662.db2.gz SDVSLXJCLQVYSQ-UHFFFAOYSA-N 0 0 395.507 2.359 10 10 GECERN Cc1cnn(C[C@H]2CN(C(=O)NCCCSc3nccs3)CCO2)c1 ZINC000154643822 644057338 /nfs/dbraw/zinc/05/73/38/644057338.db2.gz OEWFWCUMLGPSKD-CQSZACIVSA-N 0 0 381.527 2.241 10 10 GECERN O=C(NCc1ccc2c(c1)OCO2)C1=C2CCCN2c2ccccc2S1(=O)=O ZINC000065239770 210978581 /nfs/dbraw/zinc/97/85/81/210978581.db2.gz QLQBVPPTULMSBU-UHFFFAOYSA-N 0 0 398.440 2.331 10 10 GECERN Cc1ccc(/C=C2\C(=N)N3C(=NC2=O)SN=C3S(=O)(=O)C(C)C)cc1 ZINC000096460830 643090020 /nfs/dbraw/zinc/09/00/20/643090020.db2.gz YZKLZNGAEQODIT-NLFVLIHZSA-N 0 0 376.463 2.395 10 10 GECERN C[C@H](Cc1ccc(O)c(O)c1)NC(=O)Nc1cc(Br)c(=O)n(C)c1 ZINC000193963013 532438789 /nfs/dbraw/zinc/43/87/89/532438789.db2.gz ZGNJTHQAODQNAD-SECBINFHSA-N 0 0 396.241 2.312 10 10 GECERN O=C(CN1C(=O)/C(=C\c2cccs2)SC1=S)NCCCn1ccnc1 ZINC000033585622 209182432 /nfs/dbraw/zinc/18/24/32/209182432.db2.gz YJEDDMOJWGKPOQ-UKTHLTGXSA-N 0 0 392.531 2.352 10 10 GECERN CC(C)C1=NN2C(=NC(=O)/C(=C\c3ccc(OS(C)(=O)=O)cc3)C2=N)S1 ZINC000041083322 212042838 /nfs/dbraw/zinc/04/28/38/212042838.db2.gz JUDMDPPWRXKKCZ-XWFJYDPRSA-N 0 0 392.462 2.300 10 10 GECERN CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1ccc([N+](=O)[O-])cc1 ZINC000096193252 211317320 /nfs/dbraw/zinc/31/73/20/211317320.db2.gz CYIGHBAXXVWPCI-YBEGLDIGSA-N 0 0 386.389 2.048 10 10 GECERN COc1cc(Br)cc(CN2CCO[C@H](c3nnc(C)[nH]3)C2)c1O ZINC000180106111 532257989 /nfs/dbraw/zinc/25/79/89/532257989.db2.gz GPPYYMQTIJQLHA-ZDUSSCGKSA-N 0 0 383.246 2.163 10 10 GECERN COc1cc(/C=C2/C(=N)N3N=C(c4cccnc4)SC3=NC2=O)ccc1O ZINC000041084278 212043304 /nfs/dbraw/zinc/04/33/04/212043304.db2.gz MEZIEGSXSFBDGT-AQINLTQESA-N 0 0 379.401 2.463 10 10 GECERN Cc1cc2c(c3oc([C@]4([C@@H]5CO5)CO4)cc(=O)c13)C(=O)c1c(O)cccc1C2=O ZINC000006070324 560204977 /nfs/dbraw/zinc/20/49/77/560204977.db2.gz FKRPAYLQUQJMJZ-NYHFZMIOSA-N 0 0 390.347 2.207 10 10 in-vitro GECERN CCCNC(=O)c1coc(CN2CCN(Cc3ccc(N(C)C)cc3)CC2)n1 ZINC000034678135 570294581 /nfs/dbraw/zinc/29/45/81/570294581.db2.gz NHNIVHCFLDWFBC-UHFFFAOYSA-N 0 0 385.512 2.198 10 10 GECERN CC[C@@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000019848875 210301199 /nfs/dbraw/zinc/30/11/99/210301199.db2.gz NTAYQQFNWIOEMY-RQXXJAGISA-N 0 0 394.427 2.071 10 10 GECERN CC(C)c1ccc(/C=C2\C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc1 ZINC000096459587 643089924 /nfs/dbraw/zinc/08/99/24/643089924.db2.gz WNDDBLPDSKTAGJ-NLFVLIHZSA-N 0 0 376.463 2.431 10 10 GECERN CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C/c3ccc(SC)cc3)C(=N)N21 ZINC000096460448 643089940 /nfs/dbraw/zinc/08/99/40/643089940.db2.gz GOXMSHPJENTOHR-AHCHECIRSA-N 0 0 394.503 2.420 10 10 GECERN O=C(CN1C(=O)C(=Cc2ccccc2F)SC1=S)NCCc1c[nH]cn1 ZINC000033543445 209181757 /nfs/dbraw/zinc/18/17/57/209181757.db2.gz LVMQNFFTYVTTLC-VGOFMYFVSA-N 0 0 390.465 2.109 10 10 GECERN N=C1/C(=C/c2ccc(O)cc2)C(=O)N=C2SC(CC(=O)N3CCCCC3)=NN21 ZINC000102542410 212071866 /nfs/dbraw/zinc/07/18/66/212071866.db2.gz BRDPHEIXJFRQCD-IUUVDYQKSA-N 0 0 397.460 2.414 10 10 GECERN Cc1cc2c(c3oc([C@@]4([C@@H]5CO5)CO4)cc(=O)c13)C(=O)c1c(O)cccc1C2=O ZINC000006070326 560205030 /nfs/dbraw/zinc/20/50/30/560205030.db2.gz FKRPAYLQUQJMJZ-OYHNWAKOSA-N 0 0 390.347 2.207 10 10 in-vitro GECERN CCC(=O)N(C)CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccc2c(c1)OCO2 ZINC000035962820 570489225 /nfs/dbraw/zinc/48/92/25/570489225.db2.gz HBMMCALBFATFGR-QGZVFWFLSA-N 0 0 396.447 2.300 10 10 GECERN COc1cc(/C=C2\SC(=S)N(CCO)C2=O)cc(Br)c1O ZINC000080343740 643064457 /nfs/dbraw/zinc/06/44/57/643064457.db2.gz PWBQFWFINWHAEJ-POHAHGRESA-N 0 0 390.280 2.357 10 10 GECERN COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OC(=O)c1ccccc1 ZINC000059194396 222056249 /nfs/dbraw/zinc/05/62/49/222056249.db2.gz NMLHYUUVTMNLBN-UHFFFAOYSA-N 0 0 394.383 2.348 10 10 GECERN Cc1cc2c(c3oc([C@]4([C@H]5CO5)CO4)cc(=O)c13)C(=O)c1c(O)cccc1C2=O ZINC000006070325 560204962 /nfs/dbraw/zinc/20/49/62/560204962.db2.gz FKRPAYLQUQJMJZ-QRQCRPRQSA-N 0 0 390.347 2.207 10 10 in-vitro GECERN CCN(Cc1cc(Br)ccc1O)C(=O)N[C@@H]1CCc2ncnn2C1 ZINC000175123750 532090053 /nfs/dbraw/zinc/09/00/53/532090053.db2.gz HCURUSNJVBJMKI-CYBMUJFWSA-N 0 0 394.273 2.293 10 10 GECERN O=C(CCN1C(=O)C(=Cc2cccs2)SC1=S)NCCc1c[nH]cn1 ZINC000033526565 212110516 /nfs/dbraw/zinc/11/05/16/212110516.db2.gz VULCVEWHWXYJKX-JYRVWZFOSA-N 0 0 392.531 2.421 10 10 GECERN COc1cc2[nH]c(=O)n(Cc3ccc(N4CCCC4)cc3)c(=O)c2cc1OC ZINC000073658008 522987090 /nfs/dbraw/zinc/98/70/90/522987090.db2.gz STYMYRJRZNSAOB-UHFFFAOYSA-N 0 0 381.432 2.356 10 10 GECERN CCN(Cc1cc(Br)ccc1O)C(=O)N[C@H]1CCc2ncnn2C1 ZINC000175123768 532090618 /nfs/dbraw/zinc/09/06/18/532090618.db2.gz HCURUSNJVBJMKI-ZDUSSCGKSA-N 0 0 394.273 2.293 10 10 GECERN O=C(NC1(N2CCOCC2)C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1 ZINC000226297681 212114417 /nfs/dbraw/zinc/11/44/17/212114417.db2.gz UTLOSANYFSRWLM-UHFFFAOYSA-N 0 0 384.819 2.178 10 10 GECERN Cc1cnn(C[C@@H]2CN(C(=O)NCCCSc3nccs3)CCO2)c1 ZINC000154643716 644057298 /nfs/dbraw/zinc/05/72/98/644057298.db2.gz OEWFWCUMLGPSKD-AWEZNQCLSA-N 0 0 381.527 2.241 10 10 GECERN O=C(NCc1ccc(N2CCOCC2)cc1)c1cn(Cc2ccccc2F)nn1 ZINC000011668029 221120759 /nfs/dbraw/zinc/12/07/59/221120759.db2.gz ZQRRJSOYVXKLGV-UHFFFAOYSA-N 0 0 395.438 2.232 10 10 GECERN O=C(NN1C(=O)/C(=C/c2ccc(O)c(O)c2)SC1=S)c1ccccc1O ZINC000016929889 221374092 /nfs/dbraw/zinc/37/40/92/221374092.db2.gz KYZLHJUAYNVQJC-ZSOIEALJSA-N 0 0 388.426 2.350 10 10 GECERN CN(C)c1ccc([C@H]2[C@H](S(=O)(=O)NCCc3ccccc3)CON2C)cc1 ZINC000034738689 570329335 /nfs/dbraw/zinc/32/93/35/570329335.db2.gz VVCSUKNPSFZKDB-UXHICEINSA-N 0 0 389.521 2.201 10 10 GECERN CCc1nnc([C@H]2CN(Cc3cc(Br)cc(OC)c3O)CCO2)[nH]1 ZINC000129132762 532172747 /nfs/dbraw/zinc/17/27/47/532172747.db2.gz SKQSBSORYNIBHN-CYBMUJFWSA-N 0 0 397.273 2.417 10 10 GECERN COc1cc(Br)cc(CN2CCO[C@H](Cn3cccn3)C2)c1O ZINC000122171078 643651005 /nfs/dbraw/zinc/65/10/05/643651005.db2.gz CKECYZNMDKPTNM-AWEZNQCLSA-N 0 0 382.258 2.261 10 10 GECERN