smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)Cn1c(=O)c2cc(Cl)ccc2nc1SCC(=O)c1ccc([O-])c(O)c1 ZINC000005449764 845115652 /nfs/dbraw/zinc/11/56/52/845115652.db2.gz ZEMKVKMAVUBGJM-UHFFFAOYSA-N -1 1 418.902 4.092 20 10 HICDMM Cc1ccc(-c2n[n-]c(=S)n2CCC(=O)NCc2ccc(N3CCCC3)cc2)cc1 ZINC000046686264 848910471 /nfs/dbraw/zinc/91/04/71/848910471.db2.gz TXQRUBACNQQTSQ-UHFFFAOYSA-N -1 1 421.570 4.223 20 10 HICDMM Cc1ccc(-n2c(=O)c3ccccc3nc2SCC(=O)c2ccc([O-])c(O)c2)cc1 ZINC000010442117 845661888 /nfs/dbraw/zinc/66/18/88/845661888.db2.gz DJJSEQQDQCVRCL-UHFFFAOYSA-N -1 1 418.474 4.080 20 10 HICDMM CCCN(Cc1ccccc1O)C(=O)CCn1c(-c2cccc(C)c2)n[n-]c1=S ZINC000060349191 851072354 /nfs/dbraw/zinc/07/23/54/851072354.db2.gz FUXGNAWBUPAJCL-UHFFFAOYSA-N -1 1 410.543 4.451 20 10 HICDMM O=C(CSc1nc2ccccc2c(=O)n1C1CCCCC1)c1ccc([O-])c(O)c1 ZINC000028853972 847469381 /nfs/dbraw/zinc/46/93/81/847469381.db2.gz WMASACUZQZTKSX-UHFFFAOYSA-N -1 1 410.495 4.288 20 10 HICDMM O=C([O-])/C=C/c1ccc(N2CCN(Cc3cccc4ccccc43)CC2)c([N+](=O)[O-])c1 ZINC000013212277 845909867 /nfs/dbraw/zinc/90/98/67/845909867.db2.gz IZBIZLYQCZCCQB-PKNBQFBNSA-N -1 1 417.465 4.168 20 10 HICDMM CCOc1ccccc1Nc1nnc(SCC(=O)c2ccc([O-])c(O)c2)s1 ZINC000023557833 846721019 /nfs/dbraw/zinc/72/10/19/846721019.db2.gz CPCDHWPGDVXRSR-UHFFFAOYSA-N -1 1 403.485 4.067 20 10 HICDMM Cc1cc(O)ccc1[N-]S(=O)(=O)c1ccc(Br)cc1Br ZINC000096743410 852554057 /nfs/dbraw/zinc/55/40/57/852554057.db2.gz OBUPZZSDFHANAY-UHFFFAOYSA-N -1 1 421.110 4.026 20 10 HICDMM Cc1cc(C(=O)N2CCC(c3n[n-]c(=S)n3C)CC2)c(C)n1-c1ccc(F)cc1 ZINC000097552689 852630201 /nfs/dbraw/zinc/63/02/01/852630201.db2.gz NZXWNDOJYDOYRN-UHFFFAOYSA-N -1 1 413.522 4.044 20 10 HICDMM Cc1cc(C(=O)N2CCC[C@H](c3n[n-]c(=S)n3C)C2)c(C)n1-c1ccccc1C ZINC000097569964 852631448 /nfs/dbraw/zinc/63/14/48/852631448.db2.gz GBSITCJHAVBBTR-KRWDZBQOSA-N -1 1 409.559 4.213 20 10 HICDMM Cn1c(=O)c2c(-c3ccccc3)csc2nc1SCC(=O)c1ccc([O-])c(O)c1 ZINC000023595092 846725457 /nfs/dbraw/zinc/72/54/57/846725457.db2.gz KJVSLRSKNJHPCY-UHFFFAOYSA-N -1 1 424.503 4.048 20 10 HICDMM Cc1nc(-c2ccc(NCc3ccc(N4CCSCC4)cc3)nc2)[n-]c(=O)c1C ZINC000301374152 854374916 /nfs/dbraw/zinc/37/49/16/854374916.db2.gz QSJXQAFHBGPTAP-UHFFFAOYSA-N -1 1 407.543 4.026 20 10 HICDMM Cc1occc1-c1nnc(SCC(=O)c2ccc([O-])c(O)c2)n1-c1ccccc1 ZINC000006039347 845162785 /nfs/dbraw/zinc/16/27/85/845162785.db2.gz OMUMNHBAAJEKMC-UHFFFAOYSA-N -1 1 407.451 4.222 20 10 HICDMM CC(C)c1ccc(CN2CCN(c3ccc(/C=C/C(=O)[O-])cc3[N+](=O)[O-])CC2)cc1 ZINC000013192149 845909741 /nfs/dbraw/zinc/90/97/41/845909741.db2.gz ICTHOVVEAAEJAG-UXBLZVDNSA-N -1 1 409.486 4.138 20 10 HICDMM Cc1ccc(-n2c(SCC(=O)c3ccc([O-])c(O)c3)nnc2-c2ccncc2)cc1 ZINC000028381286 847413722 /nfs/dbraw/zinc/41/37/22/847413722.db2.gz LVYDUNGXAKHOQN-UHFFFAOYSA-N -1 1 418.478 4.024 20 10 HICDMM O=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)c1ccc([O-])c(O)c1 ZINC000028852386 847469219 /nfs/dbraw/zinc/46/92/19/847469219.db2.gz BEZHZVYYLAIREC-UHFFFAOYSA-N -1 1 421.453 4.460 20 10 HICDMM CN(Cc1ccc(N2CCCCC2)cc1)C(=O)c1ccc(Br)cc1[O-] ZINC000109354894 852958164 /nfs/dbraw/zinc/95/81/64/852958164.db2.gz SKUPCVOLAFYKCM-UHFFFAOYSA-N -1 1 403.320 4.417 20 10 HICDMM CCN(Cc1ccc(N(C)C)cc1)C(=O)Cn1c(-c2cccc(C)c2)n[n-]c1=S ZINC000302889427 854667258 /nfs/dbraw/zinc/66/72/58/854667258.db2.gz NELLLCBWBQPUGX-UHFFFAOYSA-N -1 1 409.559 4.031 20 10 HICDMM CC(C)n1c(=O)c2ccc(Cl)cc2nc1SCC(=O)c1ccc([O-])c(O)c1 ZINC000007237021 845292348 /nfs/dbraw/zinc/29/23/48/845292348.db2.gz QYDHVYLLXGRUAA-UHFFFAOYSA-N -1 1 404.875 4.017 20 10 HICDMM Cc1ccccc1-n1c(=O)c2ccccc2nc1SCC(=O)c1ccc([O-])c(O)c1 ZINC000010315930 845644483 /nfs/dbraw/zinc/64/44/83/845644483.db2.gz VAKOMJFVYGLQKJ-UHFFFAOYSA-N -1 1 418.474 4.080 20 10 HICDMM [O-]c1c(Br)cccc1CNc1ccc2nccnc2c1Br ZINC000313736378 855374236 /nfs/dbraw/zinc/37/42/36/855374236.db2.gz NHANZOCSEJDUMO-UHFFFAOYSA-N -1 1 409.081 4.473 20 10 HICDMM [O-]c1c(Br)cccc1CNc1cc2c(cc1Br)OCCO2 ZINC000044381316 848554226 /nfs/dbraw/zinc/55/42/26/848554226.db2.gz MHOITFQXUGWZJK-UHFFFAOYSA-N -1 1 415.081 4.301 20 10 HICDMM CCCN(Cc1ccccc1O)C(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000060349177 851071608 /nfs/dbraw/zinc/07/16/08/851071608.db2.gz CYSMCDKMYNLSLA-UHFFFAOYSA-N -1 1 424.522 4.245 20 10 HICDMM Cc1cc(-c2nc(-c3ccc([O-])cc3Cl)no2)ccc1NC(=O)C1=S=CC=C1 ZINC000445444494 869526710 /nfs/dbraw/zinc/52/67/10/869526710.db2.gz GFYMUPBFPJTMOJ-UHFFFAOYSA-N -1 1 411.870 4.287 20 10 HICDMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCOc1ccc(C)cc1 ZINC000007155192 845265105 /nfs/dbraw/zinc/26/51/05/845265105.db2.gz XMBFQLUGMPQSHR-UYRXBGFRSA-N -1 1 415.536 4.340 20 10 HICDMM O=C1Nc2ccc(S(=O)(=O)Nc3cc(Cl)c([O-])c(Cl)c3)c3cccc1c23 ZINC000218931471 853865243 /nfs/dbraw/zinc/86/52/43/853865243.db2.gz HYSKXZPXOPYLKQ-UHFFFAOYSA-N -1 1 409.250 4.219 20 10 HICDMM Cc1sc2nc(SCC(=O)c3ccc([O-])c(O)c3)n(C(C)C)c(=O)c2c1C ZINC000007237165 845292631 /nfs/dbraw/zinc/29/26/31/845292631.db2.gz XRYVIBCTYVDKLW-UHFFFAOYSA-N -1 1 404.513 4.042 20 10 HICDMM Cc1occc1-c1nnc(SCC(=O)c2ccc([O-])c(O)c2)n1Cc1ccccc1 ZINC000023599925 846726464 /nfs/dbraw/zinc/72/64/64/846726464.db2.gz MYPYLKYYIHQRFB-UHFFFAOYSA-N -1 1 421.478 4.281 20 10 HICDMM CCN(Cc1ccc(N(C)C)cc1)C(=O)CCn1c(-c2cccc(C)c2)n[n-]c1=S ZINC000096991814 852569444 /nfs/dbraw/zinc/56/94/44/852569444.db2.gz DQQRPCDFWYNXLN-UHFFFAOYSA-N -1 1 423.586 4.421 20 10 HICDMM Cc1cc([N-]S(=O)(=O)c2ccc(Br)cc2Br)ccc1O ZINC000148650322 853611889 /nfs/dbraw/zinc/61/18/89/853611889.db2.gz CJGPNVBOBKXQKV-UHFFFAOYSA-N -1 1 421.110 4.026 20 10 HICDMM Cc1nn(C)c2ncc(S(=O)(=O)[N-]c3ccc(N=Nc4ccccc4)cc3)cc12 ZINC000255884020 854217716 /nfs/dbraw/zinc/21/77/16/854217716.db2.gz ZNCCABGZTQETOU-UHFFFAOYSA-N -1 1 406.471 4.493 20 10 HICDMM CCN(Cc1ccc(N(C)C)cc1)C(=O)CCn1c(-c2ccc(C)cc2)n[n-]c1=S ZINC000302886971 854665950 /nfs/dbraw/zinc/66/59/50/854665950.db2.gz DXHOGDXFUXMISD-UHFFFAOYSA-N -1 1 423.586 4.421 20 10 HICDMM CCCn1c(SCC(=O)c2ccc([O-])c(O)c2)nnc1-c1ccc(Cl)cc1 ZINC000009139070 845561465 /nfs/dbraw/zinc/56/14/65/845561465.db2.gz VQLZILWBYICAGV-UHFFFAOYSA-N -1 1 403.891 4.395 20 10 HICDMM CCN(CC)c1ccc(CN(C)C(=O)Cn2c(-c3cccc(C)c3)n[n-]c2=S)cc1 ZINC000009932566 845606023 /nfs/dbraw/zinc/60/60/23/845606023.db2.gz JRNPMEQNIDQQBW-UHFFFAOYSA-N -1 1 423.586 4.421 20 10 HICDMM O=C([O-])/C=C/c1ccc(N2CCCN(Cc3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1 ZINC000013461836 845915899 /nfs/dbraw/zinc/91/58/99/845915899.db2.gz DUTAKIHGBFNUTM-WEVVVXLNSA-N -1 1 415.877 4.058 20 10 HICDMM Cc1cccc(-c2n[n-]c(=S)n2CC(=O)NCc2ccc(N3CCCCC3)cc2)c1 ZINC000116034139 853280408 /nfs/dbraw/zinc/28/04/08/853280408.db2.gz YVBZGRHSBNODSD-UHFFFAOYSA-N -1 1 421.570 4.223 20 10 HICDMM Cc1nc(-c2ccc(N(C)Cc3ccc(N4CCCCC4)cc3)nc2)[n-]c(=O)c1C ZINC000301362447 854370729 /nfs/dbraw/zinc/37/07/29/854370729.db2.gz OQALJGZDOWSTRJ-UHFFFAOYSA-N -1 1 403.530 4.488 20 10 HICDMM COCCn1c(C)c(C)c2cc(C(=O)Nc3ccc(-c4cc(=O)[nH][n-]4)cc3)ccc21 ZINC000490144967 903790759 /nfs/dbraw/zinc/79/07/59/903790759.db2.gz ZYTMVRKHURHEGP-UHFFFAOYSA-N -1 1 404.470 4.253 20 10 HICDMM O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)c1ccc([O-])c(O)c1 ZINC000010212609 845632909 /nfs/dbraw/zinc/63/29/09/845632909.db2.gz GPIZYYKZBHROMT-UHFFFAOYSA-N -1 1 421.453 4.460 20 10 HICDMM CCCCCCn1c(=O)c2ccccc2nc1SCC(=O)c1ccc([O-])c(O)c1 ZINC000023543687 846718569 /nfs/dbraw/zinc/71/85/69/846718569.db2.gz NCRFZWSNIMIZLN-UHFFFAOYSA-N -1 1 412.511 4.363 20 10 HICDMM CCN(CC)c1ccc(CN(C)C(=O)Cn2c(-c3ccc(C)cc3)n[n-]c2=S)cc1 ZINC000009932579 845606278 /nfs/dbraw/zinc/60/62/78/845606278.db2.gz NESLCLBIVOSJDM-UHFFFAOYSA-N -1 1 423.586 4.421 20 10 HICDMM O=C1C(=Cc2ccc([O-])c(Br)c2)NC(=S)N1Cc1ccccc1Cl ZINC000015282218 846027795 /nfs/dbraw/zinc/02/77/95/846027795.db2.gz RLYFCELMRSIMLR-ZSOIEALJSA-N -1 1 423.719 4.066 20 10 HICDMM Cc1ccccc1-n1c(SCC(=O)c2ccc([O-])c(O)c2)nnc1-c1cccnc1 ZINC000028847835 847468016 /nfs/dbraw/zinc/46/80/16/847468016.db2.gz OCUQKWPVLCDCAG-UHFFFAOYSA-N -1 1 418.478 4.024 20 10 HICDMM CCCN(Cc1ccccc1O)C(=O)c1cccc([N-]S(=O)(=O)c2ccccc2)c1 ZINC000060349143 851072158 /nfs/dbraw/zinc/07/21/58/851072158.db2.gz VSEAYKQAVMIBLZ-UHFFFAOYSA-N -1 1 424.522 4.245 20 10 HICDMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OC(=O)c1ccccc1Cl ZINC000020921936 846395843 /nfs/dbraw/zinc/39/58/43/846395843.db2.gz BTAPZDBASSHEQS-DHDCSXOGSA-N -1 1 405.884 4.057 20 10 HICDMM O=C(CSc1nnc(-c2c[nH]c3ccccc32)n1C1CC1)c1ccc([O-])c(O)c1 ZINC000007790261 845413332 /nfs/dbraw/zinc/41/33/32/845413332.db2.gz XBIVNBMBQMVBHS-UHFFFAOYSA-N -1 1 406.467 4.148 20 10 HICDMM O=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)c1ccc([O-])c(O)c1 ZINC000012105497 845853975 /nfs/dbraw/zinc/85/39/75/845853975.db2.gz BANNIOQIEIDKEA-UHFFFAOYSA-N -1 1 417.490 4.244 20 10 HICDMM Cc1cc(C(=O)N2CCC[C@H](c3n[n-]c(=S)n3C)C2)c(C)n1-c1cccc(C)c1 ZINC000097570028 852631299 /nfs/dbraw/zinc/63/12/99/852631299.db2.gz VEFOCSBQBKQKII-KRWDZBQOSA-N -1 1 409.559 4.213 20 10 HICDMM Cc1cc(C(=O)N2CCC[C@@H](c3n[n-]c(=S)n3C)C2)c(C)n1-c1ccccc1C ZINC000097569965 852631323 /nfs/dbraw/zinc/63/13/23/852631323.db2.gz GBSITCJHAVBBTR-QGZVFWFLSA-N -1 1 409.559 4.213 20 10 HICDMM CN(Cc1ccc(N2CCCCC2)cc1)C(=O)c1cc(Br)ccc1[O-] ZINC000302767125 854627158 /nfs/dbraw/zinc/62/71/58/854627158.db2.gz SEGMKZMFUBFAEY-UHFFFAOYSA-N -1 1 403.320 4.417 20 10 HICDMM Cc1ccccc1-n1c(SCC(=O)c2ccc([O-])c(O)c2)nnc1-c1ccncc1 ZINC000028848491 847468492 /nfs/dbraw/zinc/46/84/92/847468492.db2.gz GORJSMZOKUHWIQ-UHFFFAOYSA-N -1 1 418.478 4.024 20 10 HICDMM Cc1oc2c(ccc([O-])c2CN2CCN(CC(C)C)CC2)c(=O)c1-c1ccccc1 ZINC000105434574 852705368 /nfs/dbraw/zinc/70/53/68/852705368.db2.gz GEDIWMCZQBBDJI-UHFFFAOYSA-N -1 1 406.526 4.248 20 10 HICDMM O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)c1ccc([O-])c(O)c1 ZINC000005994767 845158652 /nfs/dbraw/zinc/15/86/52/845158652.db2.gz FOXNAYOWSBXEMH-UHFFFAOYSA-N -1 1 409.492 4.382 20 10 HICDMM O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)c1ccc([O-])c(O)c1 ZINC000017758224 846268271 /nfs/dbraw/zinc/26/82/71/846268271.db2.gz CVDJBWBYAXAUEN-UHFFFAOYSA-N -1 1 423.519 4.306 20 10 HICDMM Cn1c(=O)c2cc(-c3ccccc3)sc2nc1SCC(=O)c1ccc([O-])c(O)c1 ZINC000028852907 847469477 /nfs/dbraw/zinc/46/94/77/847469477.db2.gz DJTFRMXXJZQQCZ-UHFFFAOYSA-N -1 1 424.503 4.048 20 10 HICDMM Cc1cc(C(=O)N2CCC[C@@H](c3n[n-]c(=S)n3C)C2)c(C)n1-c1cccc(C)c1 ZINC000097570029 852631419 /nfs/dbraw/zinc/63/14/19/852631419.db2.gz VEFOCSBQBKQKII-QGZVFWFLSA-N -1 1 409.559 4.213 20 10 HICDMM CCCN(Cc1ccccc1O)C(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000060349142 851071707 /nfs/dbraw/zinc/07/17/07/851071707.db2.gz UXWIENAMZYESCW-UHFFFAOYSA-N -1 1 424.522 4.245 20 10 HICDMM COc1ccc(-c2nn(Cc3ccccc3)cc2C=C2SC(=S)[N-]C2=O)cc1 ZINC000008220421 845494054 /nfs/dbraw/zinc/49/40/54/845494054.db2.gz BLJDEWWVRVCDAC-WQRHYEAKSA-N -1 1 407.520 4.096 20 10 HICDMM CCCN(Cc1ccccc1O)C(=O)CCn1c(-c2ccc(C)cc2)n[n-]c1=S ZINC000060349190 851071877 /nfs/dbraw/zinc/07/18/77/851071877.db2.gz HDAPLXTZCBOWRG-UHFFFAOYSA-N -1 1 410.543 4.451 20 10 HICDMM COc1ccc(N2CCC([N-]S(=O)(=O)c3cc(Cl)sc3Cl)CC2)cc1 ZINC000110468588 853104540 /nfs/dbraw/zinc/10/45/40/853104540.db2.gz LRUFPLOEODTTFT-UHFFFAOYSA-N -1 1 421.371 4.011 20 10 HICDMM CSCCCN1C(=O)/C(=C\c2ccc([O-])c(Br)c2)SC1=S ZINC000028963653 847484350 /nfs/dbraw/zinc/48/43/50/847484350.db2.gz QTVIAEBROZXOCN-XYOKQWHBSA-N -1 1 404.376 4.109 20 10 HICDMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCOc1ccc(C)cc1 ZINC000113831122 853242118 /nfs/dbraw/zinc/24/21/18/853242118.db2.gz XMBFQLUGMPQSHR-CPNJWEJPSA-N -1 1 415.536 4.340 20 10 HICDMM Cc1cc(Br)c(S(=O)(=O)[N-]c2ccc(O)cc2)cc1Br ZINC000155782776 853644462 /nfs/dbraw/zinc/64/44/62/853644462.db2.gz FATDYMPJPJOHTK-UHFFFAOYSA-N -1 1 421.110 4.026 20 10 HICDMM