smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1oc2c(ccc([O-])c2C[N@H+]2CCCC[C@@H]2C)c(=O)c1-c1ccccc1 ZINC000020437983 210235390 /nfs/dbraw/zinc/23/53/90/210235390.db2.gz SUNBMLHSCFCBOB-HNNXBMFYSA-N 0 0 363.457 4.848 50 10 FJCARN Cc1ccc(NCN2C(=O)/C(=C/c3ccccc3F)SC2=S)c(C)c1 ZINC000334160522 210163154 /nfs/dbraw/zinc/16/31/54/210163154.db2.gz GOPVMFRBGRWHSW-YVLHZVERSA-N 0 0 372.490 4.713 50 10 FJCARN COc1ccc(/C=C2\C=C(c3ccc(Br)cc3)OC2=O)cc1C ZINC000001205073 203993783 /nfs/dbraw/zinc/99/37/83/203993783.db2.gz FXHZZCNXFXJKHA-XNTDXEJSSA-N 0 0 371.230 4.747 50 10 FJCARN Brc1ccc(-c2nc(-c3ccc(-n4cccc4)cc3)no2)o1 ZINC000001421782 204005270 /nfs/dbraw/zinc/00/52/70/204005270.db2.gz LCJCVZMHHVGMNU-UHFFFAOYSA-N 0 0 356.179 4.550 50 10 FJCARN O=C1/C(=C/c2cccnc2)SC(=S)N1c1cccc(C(F)(F)F)c1 ZINC000001746401 204018135 /nfs/dbraw/zinc/01/81/35/204018135.db2.gz YDOUOIURNQPMSS-QPEQYQDCSA-N 0 0 366.389 4.506 50 10 FJCARN COc1ccc(-n2cnc3cc(NCc4cccc(OC)c4)ccc32)cc1 ZINC000002306828 204033133 /nfs/dbraw/zinc/03/31/33/204033133.db2.gz FFFWZKABVHAJQQ-UHFFFAOYSA-N 0 0 359.429 4.655 50 10 FJCARN O=C1NC(=S)S/C1=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1 ZINC000002301114 204033376 /nfs/dbraw/zinc/03/33/76/204033376.db2.gz SULFIKDZDGQWBD-WUXMJOGZSA-N 0 0 356.255 4.742 50 10 FJCARN CCCCc1ccc(-n2c(C)cc(C=C3SC(=O)NC3=O)c2C)cc1 ZINC000002805743 204059382 /nfs/dbraw/zinc/05/93/82/204059382.db2.gz RIFGVOXEWGBOIC-LDADJPATSA-N 0 0 354.475 4.761 50 10 FJCARN COc1ccc([C@H](NC(=O)CC(C)C)c2c(O)ccc3ccccc32)cc1 ZINC000002814778 204061039 /nfs/dbraw/zinc/06/10/39/204061039.db2.gz SBEQKDJKIXQPDJ-QHCPKHFHSA-N 0 0 363.457 4.806 50 10 FJCARN Cc1ccc(-c2nc3cccc(C)n3c2Nc2ccc3c(c2)OCCO3)o1 ZINC000003909775 204115273 /nfs/dbraw/zinc/11/52/73/204115273.db2.gz RGARDIRMHXMFOQ-UHFFFAOYSA-N 0 0 361.401 4.726 50 10 FJCARN CN(C)c1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)cc1 ZINC000004116919 204122088 /nfs/dbraw/zinc/12/20/88/204122088.db2.gz DASLOOOYNFKLOY-UPVQGACJSA-N 0 0 369.468 4.995 50 10 FJCARN Cc1cccc(N[C@H](c2ccccc2F)c2ccc3cccnc3c2O)n1 ZINC000004123983 204123475 /nfs/dbraw/zinc/12/34/75/204123475.db2.gz NFLUORGVNBEVNW-OAQYLSRUSA-N 0 0 359.404 4.984 50 10 FJCARN COc1cccc(C2=N[C@H](C(C)C)N[C@H](c3cc(Cl)ccc3O)C2)c1 ZINC000004729688 204159433 /nfs/dbraw/zinc/15/94/33/204159433.db2.gz VCKHPLJVEOHZIB-ICSRJNTNSA-N 0 0 358.869 4.560 50 10 FJCARN CC1=NN(c2cc(Cl)ccc2Cl)C(=O)/C1=C\c1ccc(N(C)C)cc1 ZINC000004794183 204164197 /nfs/dbraw/zinc/16/41/97/204164197.db2.gz DVNDQUVSWMTEFV-YBEGLDIGSA-N 0 0 374.271 4.866 50 10 FJCARN Cc1ccc(C)c([C@H](Nc2ncccn2)c2ccc3cccnc3c2O)c1 ZINC000004865993 204170267 /nfs/dbraw/zinc/17/02/67/204170267.db2.gz DSBAABFLXWEIFR-HXUWFJFHSA-N 0 0 356.429 4.549 50 10 FJCARN O=C1/C(=C/C=C/c2ccccc2)SC(=S)N1c1ccc([N+](=O)[O-])cc1 ZINC000004491797 204141369 /nfs/dbraw/zinc/14/13/69/204141369.db2.gz LDDWBBXFUVBNRI-QSJINSDNSA-N 0 0 368.439 4.557 50 10 FJCARN CC1=NN(c2ccccc2)C(=O)C1=C1C=C(C)N(Cc2ccco2)C(C)=C1 ZINC000004930678 204176578 /nfs/dbraw/zinc/17/65/78/204176578.db2.gz AYQKUYSPVFWSEY-UHFFFAOYSA-N 0 0 359.429 4.622 50 10 FJCARN COc1ncnc2c1N=C1CC(C)(C)CC(Nc3ccccc3)=C1S2 ZINC000005032078 204186249 /nfs/dbraw/zinc/18/62/49/204186249.db2.gz DRNMEVZHPQVPHJ-UHFFFAOYSA-N 0 0 352.463 4.807 50 10 FJCARN COc1ccc(N2C(=O)/C(=C\c3cccc(Cl)c3)SC2=S)cc1 ZINC000005170464 204196100 /nfs/dbraw/zinc/19/61/00/204196100.db2.gz VNHGLLSXKNWSQP-XNTDXEJSSA-N 0 0 361.875 4.754 50 10 FJCARN CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3F)cc2)SC1=S ZINC000005715797 204222008 /nfs/dbraw/zinc/22/20/08/204222008.db2.gz BKJXYNKLFHTQBO-GZTJUZNOSA-N 0 0 373.474 4.626 50 10 FJCARN COc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4O)=NN32)cc1 ZINC000006721595 204263799 /nfs/dbraw/zinc/26/37/99/204263799.db2.gz MXLXOCAJLJZVNZ-NZQKXSOJSA-N 0 0 372.424 4.643 50 10 FJCARN Cc1cc(CNC(=O)Nc2ccccc2F)c(C)n1-c1ccc(C)cc1 ZINC000009228562 204359286 /nfs/dbraw/zinc/35/92/86/204359286.db2.gz ZVEDGOWZZORLEG-UHFFFAOYSA-N 0 0 351.425 4.863 50 10 FJCARN Cc1cc(CNC(=O)Nc2ccc(C)cc2)c(C)n1-c1ccc(F)cc1 ZINC000009228703 204360005 /nfs/dbraw/zinc/36/00/05/204360005.db2.gz LRGASNDYZJYMPC-UHFFFAOYSA-N 0 0 351.425 4.863 50 10 FJCARN O=C1/C(=C\C2=Cc3ccccc3OC2)SC(=S)N1c1cccc(F)c1 ZINC000009420466 204366830 /nfs/dbraw/zinc/36/68/30/204366830.db2.gz CDRQQQFFCDQVCE-RQZCQDPDSA-N 0 0 369.442 4.550 50 10 FJCARN COc1cc2c(cc1NCC(=O)Nc1ccc(C)cc1)oc1ccccc12 ZINC000011619204 204410208 /nfs/dbraw/zinc/41/02/08/204410208.db2.gz GCCHYMJHKZVFLI-UHFFFAOYSA-N 0 0 360.413 4.954 50 10 FJCARN CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)/C1=C\c1cccc(Cl)c1 ZINC000012413440 204460027 /nfs/dbraw/zinc/46/00/27/204460027.db2.gz UOTCMOJOKCLOAW-AQTBWJFISA-N 0 0 367.832 4.607 50 10 FJCARN COc1cccc(/C=C2\SC(=S)N(c3ccc(Cl)cc3)C2=O)c1 ZINC000013617425 204540603 /nfs/dbraw/zinc/54/06/03/204540603.db2.gz JINGCLQOPTZHRC-GDNBJRDFSA-N 0 0 361.875 4.754 50 10 FJCARN Cc1cc(C2=NNC(=NC3CC3)S[C@@H]2C)c(C)n1-c1ccc(Cl)cc1 ZINC000014092729 204564649 /nfs/dbraw/zinc/56/46/49/204564649.db2.gz UNFMAEJCMKHOGG-CYBMUJFWSA-N 0 0 372.925 4.695 50 10 FJCARN Cc1ccc(O)c(CN2CCCn3cccc3[C@H]2c2cccc(F)c2F)c1 ZINC000037522498 205028070 /nfs/dbraw/zinc/02/80/70/205028070.db2.gz BUAHOJURNWTSPI-JOCHJYFZSA-N 0 0 368.427 4.776 50 10 FJCARN Cc1ccc(C(=O)N2C(=O)/C(=C\C=C\c3ccccc3)SC2=S)cc1 ZINC000013475919 220070237 /nfs/dbraw/zinc/07/02/37/220070237.db2.gz ZKEIFWXXXHEPHS-BDKUJZOCSA-N 0 0 365.479 4.593 50 10 FJCARN O=C1/C(=C/C2=Cc3ccccc3OC2)SC(=S)N1c1ccc(F)cc1 ZINC000054360782 205200155 /nfs/dbraw/zinc/20/01/55/205200155.db2.gz AGJDPJQEWSXDRS-YVLHZVERSA-N 0 0 369.442 4.550 50 10 FJCARN CN1C(=O)/C(=C/c2cn(Cc3ccccc3)c3ccccc23)SC1=S ZINC000001219174 206144514 /nfs/dbraw/zinc/14/45/14/206144514.db2.gz DFKHRMNNILDGRM-WQRHYEAKSA-N 0 0 364.495 4.521 50 10 FJCARN CC1CCN(C(=S)c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)CC1 ZINC000008843386 206219880 /nfs/dbraw/zinc/21/98/80/206219880.db2.gz BQSHDNJGZMUDJK-UHFFFAOYSA-N 0 0 364.854 4.916 50 10 FJCARN CCOC(=O)c1cccc2c1N[C@H](c1ccccc1[N+](=O)[O-])[C@@H]1CC=C[C@H]21 ZINC000004151358 206235430 /nfs/dbraw/zinc/23/54/30/206235430.db2.gz IUCIOCQDDTVZBC-KSMMKXTCSA-N 0 0 364.401 4.598 50 10 FJCARN COc1ccc(/C=C2/C=C(c3cccc4ccccc43)OC2=O)c(OC)c1 ZINC000019894545 211260471 /nfs/dbraw/zinc/26/04/71/211260471.db2.gz VFWJJOITYFFVSO-ATVHPVEESA-N 0 0 358.393 4.838 50 10 FJCARN Cc1ccnc(N[C@H](c2ccncc2)c2ccc3ccc(C)nc3c2O)c1 ZINC000019843081 211259613 /nfs/dbraw/zinc/25/96/13/211259613.db2.gz FIOVIGVOJAZZSD-HXUWFJFHSA-N 0 0 356.429 4.549 50 10 FJCARN O=C1N=C(Nc2ccc(O)cc2)SC1=Cc1c(Cl)cccc1Cl ZINC000016937640 211174263 /nfs/dbraw/zinc/17/42/63/211174263.db2.gz NHKQMJHXUMIEMP-ZSOIEALJSA-N 0 0 365.241 4.781 50 10 FJCARN CCCCOc1ccc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc1 ZINC000016115471 211155491 /nfs/dbraw/zinc/15/54/91/211155491.db2.gz MFZOMARKMLBIPL-ATVHPVEESA-N 0 0 373.499 4.860 50 10 FJCARN CCOC(=O)c1cccc2c1N[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CC=C[C@@H]21 ZINC000015163016 211122855 /nfs/dbraw/zinc/12/28/55/211122855.db2.gz SZAVPYCBCXMPCA-JTDSTZFVSA-N 0 0 364.401 4.598 50 10 FJCARN CCOc1ccc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1 ZINC000013784849 211060129 /nfs/dbraw/zinc/06/01/29/211060129.db2.gz SFSVVMBBWUXICB-JXAWBTAJSA-N 0 0 369.511 4.529 50 10 FJCARN Cn1cc(/C=C2\SC(=S)N(C3CCCCC3)C2=O)c2ccccc21 ZINC000013805283 211059265 /nfs/dbraw/zinc/05/92/65/211059265.db2.gz PPCSMSKQQUVBKQ-BOPFTXTBSA-N 0 0 356.516 4.712 50 10 FJCARN Cn1cc(/C=C2\SC(=S)N(c3ccccc3F)C2=O)c2ccccc21 ZINC000013758206 211058887 /nfs/dbraw/zinc/05/88/87/211058887.db2.gz DOFWJBWGMYQTJE-YVLHZVERSA-N 0 0 368.458 4.723 50 10 FJCARN CC(=C\c1ccccc1)/C=C1\SC(=S)N(c2ccc(O)cc2)C1=O ZINC000013660122 211046209 /nfs/dbraw/zinc/04/62/09/211046209.db2.gz KUAYSAMFLPNGLT-YMGXUNRSSA-N 0 0 353.468 4.744 50 10 FJCARN CCOc1ccc(NC2=NC(=O)SC2=Cc2ccc(N(C)C)cc2)cc1 ZINC000013477727 211035425 /nfs/dbraw/zinc/03/54/25/211035425.db2.gz NZPIMYMXRCTYEO-AQTBWJFISA-N 0 0 367.474 4.870 50 10 aggregator FJCARN CN1c2ccccc2S/C1=C1/SC(=S)N(C2CCCCC2)C1=O ZINC000013163159 211026898 /nfs/dbraw/zinc/02/68/98/211026898.db2.gz DSOSXGYTLASZAR-JQIJEIRASA-N 0 0 362.545 4.591 50 10 FJCARN O=C1N=C(NC2CCCC2)SC1=Cc1ccc(-c2ccc(F)cc2)o1 ZINC000012542089 210965952 /nfs/dbraw/zinc/96/59/52/210965952.db2.gz UWNUEIRWIMQLNF-BOPFTXTBSA-N 0 0 356.422 4.588 50 10 FJCARN COc1ccc(O)c(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccccc2)c1 ZINC000006721764 210690693 /nfs/dbraw/zinc/69/06/93/210690693.db2.gz XJDQKPHJCMPGEI-NFBKMPQASA-N 0 0 372.424 4.643 50 10 FJCARN CC(=C\c1ccco1)/C=C1/SC(=S)N(c2cccc([N+](=O)[O-])c2)C1=O ZINC000004819668 210566096 /nfs/dbraw/zinc/56/60/96/210566096.db2.gz WXUIIYFQFZUPTF-UMPOCWKLSA-N 0 0 372.427 4.540 50 10 FJCARN CC(=C\c1ccccc1)/C=C1/SC(=S)N(c2ccc(O)cc2)C1=O ZINC000004853673 210571711 /nfs/dbraw/zinc/57/17/11/210571711.db2.gz KUAYSAMFLPNGLT-QKIOLIMFSA-N 0 0 353.468 4.744 50 10 FJCARN CCc1cccc2c1N[C@H](c1ccc(OC)c([N+](=O)[O-])c1)[C@H]1CC=C[C@H]21 ZINC000004140453 210510861 /nfs/dbraw/zinc/51/08/61/210510861.db2.gz FAXRCUZTAIRCDA-LDBYXDLTSA-N 0 0 350.418 4.992 50 10 FJCARN Cc1ccccc1NC=C1SC(=S)N([C@@H](C)c2ccccc2)C1=O ZINC000004108557 210509142 /nfs/dbraw/zinc/50/91/42/210509142.db2.gz REIABDNLDJOZIK-IQGJIOQQSA-N 0 0 354.500 4.870 50 10 FJCARN Cc1cc(C(F)(F)F)n2nc(N)c(/N=N/c3ccc(Cl)cc3)c2n1 ZINC000003849084 210496210 /nfs/dbraw/zinc/49/62/10/210496210.db2.gz CJRQZEPTTGXHTH-QURGRASLSA-N 0 0 354.723 4.708 50 10 FJCARN COc1ccc(CNc2ccc3c(c2)ncn3-c2ccc(C)cc2)cc1OC ZINC000003013734 210443098 /nfs/dbraw/zinc/44/30/98/210443098.db2.gz YJINKGVQYILBIU-UHFFFAOYSA-N 0 0 373.456 4.963 50 10 FJCARN Cc1ccc(C)n1-c1ccsc1-c1cc2nccc(-c3ccncc3)n2n1 ZINC000001384286 210347438 /nfs/dbraw/zinc/34/74/38/210347438.db2.gz SSZNOXYZDXOSRI-UHFFFAOYSA-N 0 0 371.469 4.927 50 10 FJCARN C/C(=C1/SC(=S)N(c2cccc(O)c2)C1=O)c1ccc(Cl)cc1 ZINC000001164217 210327420 /nfs/dbraw/zinc/32/74/20/210327420.db2.gz SMNJPNOHFZOMDR-GDNBJRDFSA-N 0 0 361.875 4.842 50 10 FJCARN Cc1c(/C=C2/SC(=S)N(c3ccccc3)C2=O)c2ccccc2n1C ZINC000001152090 210325448 /nfs/dbraw/zinc/32/54/48/210325448.db2.gz KQJCZSBJACLFDI-LDADJPATSA-N 0 0 364.495 4.893 50 10 FJCARN CCOc1ccc(N2C(=O)/C(=C/c3cccc(F)c3)SC2=S)cc1 ZINC000001208726 210335928 /nfs/dbraw/zinc/33/59/28/210335928.db2.gz JQEYBZZDVAOHQJ-WJDWOHSUSA-N 0 0 359.447 4.630 50 10 FJCARN COc1cccc(C=C2SC(Nc3ccc(C)c(Cl)c3)=NC2=O)c1 ZINC000001200839 210334094 /nfs/dbraw/zinc/33/40/94/210334094.db2.gz QSWWJQGGAHLMCH-SXGWCWSVSA-N 0 0 358.850 4.739 50 10 FJCARN Cc1c(Cl)cccc1NC(=O)CSc1ncc(-c2ccccc2)n1C ZINC000000886487 210286244 /nfs/dbraw/zinc/28/62/44/210286244.db2.gz OZGAVQNWNQYXIZ-UHFFFAOYSA-N 0 0 371.893 4.780 50 10 FJCARN Cc1cc(C(=O)N(C)Cc2ccc(N3CCCCC3)cc2)c2ccccc2n1 ZINC000010962529 132848954 /nfs/dbraw/zinc/84/89/54/132848954.db2.gz DZIAYWYGWMNFQO-UHFFFAOYSA-N 0 0 373.500 4.806 50 10 FJCARN C/C(=C1\C(C)=NN(c2ccccc2)C1=O)c1ccc(Br)cc1 ZINC000102300923 222294112 /nfs/dbraw/zinc/29/41/12/222294112.db2.gz MHXFQAMSGUUCNU-ATVHPVEESA-N 0 0 355.235 4.645 50 10 FJCARN CCOC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)N2 ZINC000169685487 222569482 /nfs/dbraw/zinc/56/94/82/222569482.db2.gz ZDWQMRJXNDYJAD-FUHIMQAGSA-N 0 0 364.401 4.598 50 10 FJCARN O=C1OC2(CCCCC2)OC(=O)C1=Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000004501754 263333548 /nfs/dbraw/zinc/33/35/48/263333548.db2.gz PZZPGMJYHSIDNL-UHFFFAOYSA-N 0 0 372.804 4.744 50 10 FJCARN Cn1c(-c2ccccc2)cnc1SCC(=O)Nc1cccc2ccccc21 ZINC000005174963 263339243 /nfs/dbraw/zinc/33/92/43/263339243.db2.gz HFKOOUJZSJUZSV-UHFFFAOYSA-N 0 0 373.481 4.971 50 10 FJCARN CCOc1ccc(N2CSC(=S)N(c3ccc(OCC)cc3)C2)cc1 ZINC000000640447 521042938 /nfs/dbraw/zinc/04/29/38/521042938.db2.gz DYMYAZDZGJDFMD-UHFFFAOYSA-N 0 0 374.531 4.744 50 10 FJCARN Cc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@H]3c2ccccc2O)cc1 ZINC000248118510 524234609 /nfs/dbraw/zinc/23/46/09/524234609.db2.gz WIIIZJHLBMRXNK-OFNKIYASSA-N 0 0 356.425 4.943 50 10 FJCARN CCCc1cc(=O)oc2c1ccc1c2CN(c2ccc(OCC)cc2)CO1 ZINC000002121240 535777337 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