smiles stringlengths 4 278 | zinc_id stringlengths 16 16 | inchikey stringlengths 27 27 | mwt float64 51 1.06k | logp float64 -14.1 23.8 | reactive int64 0 30 | purchasable int64 30 50 | tranche_name stringlengths 4 4 | features stringclasses 38
values |
|---|---|---|---|---|---|---|---|---|
CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(N(C)C)cc3)C2=O)cc1 | ZINC000409181252 | ADXPYNYHENFCNP-CPNJWEJPSA-N | 409.511 | 3.99 | 10 | 40 | HHCB | null |
COc1ccc2oc(C)c(C(=O)NCC(C)(C)N3CCOCC3)c2c1 | ZINC000044820521 | KMQFHWQRCOBTCQ-UHFFFAOYSA-N | 346.427 | 2.59 | 0 | 50 | EFAA | null |
Cn1c2cc(NC(=O)c3ccc(F)cc3)c(N3CCN(c4ccccc4)CC3)cc2n(C)c1=O | ZINC000408536441 | WMUDBLVGBHEMPV-UHFFFAOYSA-N | 459.525 | 3.595 | 0 | 40 | JHAB | null |
O=C(NCc1cncc(N2CCCC2=O)c1)OCC(F)(F)F | ZINC000606440580 | CLEXQVKPIUCOEJ-UHFFFAOYSA-N | 317.267 | 1.997 | 0 | 50 | DDAA | null |
Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCc1cccc(F)c1F | ZINC000045545747 | AMNXKVLSFMVDST-SNVBAGLBSA-N | 373.45 | 2.363 | 0 | 50 | FEAA | null |
Cc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1C | ZINC000006715271 | KJFGLIYUWLGIIS-UHFFFAOYSA-N | 327.403 | 3.797 | 0 | 50 | EHAA | null |
COC[C@H]1CCN(CCC(=O)NCc2ccccc2F)C1 | ZINC000244831496 | UERQVBUMCNWLDC-ZDUSSCGKSA-N | 294.37 | 1.8 | 0 | 50 | CDAA | null |
Cc1cccc(N(CCCC(=O)N(Cc2cccc(Br)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)c1C | ZINC000225007515 | AANUNEGNLCBLNU-YTTGMZPUSA-N | 668.698 | 6.311 | 0 | 40 | KKAB | null |
Clc1cc(Br)cc2c1OCO2 | ZINC000164366051 | JBMQHJLNVUKDHJ-UHFFFAOYSA-N | 235.464 | 2.831 | 0 | 50 | BFAA | null |
N#CCC[C@H](C#N)CNC[C@H]1CCCN1c1cccnn1 | ZINC000106844058 | DCLWAJIZNYCPDT-ZIAGYGMSSA-N | 284.367 | 1.479 | 30 | 50 | CDEA | null |
CS(=O)(=O)N1CCN([C@@H](C(=O)O)c2cn(CCC(=O)O)c3cc(F)ccc23)CC1 | ZINC000036366615 | VRVCDQIHUMQPDK-QGZVFWFLSA-N | 427.454 | 0.958 | 0 | 50 | ICAA | null |
CC(=O)Nc1ccccc1SCC(=O)N[C@@H](C)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 | ZINC000827989647 | KPYMNRBWUWNJQO-KRJAUBJISA-N | 402.56 | 3.573 | 0 | 50 | HHAA | null |
CCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(CCC(=O)O)cc1 | ZINC000005135121 | LQIKVCWGHNNOBZ-UHFFFAOYSA-N | 390.461 | 2.644 | 0 | 50 | GFAA | null |
Cc1cc(O)cc(O)c1C(=O)Cc1ccccn1 | ZINC000000407253 | RMNRXQMQPHMEJG-UHFFFAOYSA-N | 243.262 | 2.227 | 0 | 50 | BEAA | biogenic |
O=C(O)C1=C[C@H](c2ccc(Cl)cc2)n2ncc(C(=O)Nc3cccc(F)c3)c2N1 | ZINC000101835507 | KPJLLHSFIWIDPQ-QGZVFWFLSA-N | 412.808 | 3.911 | 0 | 50 | HHAA | null |
COc1cc(OC)cc(N2C=C(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccccc32)c1 | ZINC000032984229 | QDGDJHGJLPIOSB-UHFFFAOYSA-N | 455.919 | 5.007 | 30 | 50 | JKEA | null |
C[C@H](Cc1ccco1)NC(=O)Cn1cncn1 | ZINC000069775108 | MRWUWADEKBMKLT-SECBINFHSA-N | 234.259 | 0.619 | 0 | 50 | BCAA | null |
CC(C)CN1CC2(CCN(C(=O)Cc3cccs3)CC2)[C@]2(CCNC2=O)C1 | ZINC000096144153 | CZBZEMIUEJXCHL-OAQYLSRUSA-N | 389.565 | 2.377 | 0 | 40 | GEAB | null |
CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)NCc1ccccc1 | ZINC000409062072 | MXBWHCLLCSXXSA-UHFFFAOYSA-N | 423.542 | 2.945 | 0 | 40 | HFAB | null |
CC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)N(C)C)C1)c1ccc(OC)c(OC)c1 | ZINC000219267747 | FBMWACSYKRBZEL-CVEARBPZSA-N | 413.54 | 1.79 | 0 | 40 | HDAB | null |
O=C(N[C@@H]1CCN(C(=O)C2CCCCC2)C1)c1ccc[nH]1 | ZINC000096473777 | KQVTZKMTJNDSOX-CYBMUJFWSA-N | 289.379 | 1.926 | 0 | 50 | CDAA | null |
CC(C)c1nc(NCCCN(C)C)c(C#N)c2c1CCCC2 | ZINC000006755371 | WTLXQYKLIMSRJP-UHFFFAOYSA-N | 300.45 | 3.319 | 30 | 50 | DGEA | null |
CCN1CCN(c2ccc(NC(=O)c3ccc(Br)cc3)cc2Cl)CC1 | ZINC000016681534 | ZSICUPOYCZQBRB-UHFFFAOYSA-N | 422.754 | 4.497 | 0 | 40 | HIAB | null |
Cc1ccc2oc(-c3ccc(C)c(N=C/C=C/c4ccccc4[N+](=O)[O-])c3)nc2c1 | ZINC000252627182 | ROLAQEIIIWESEF-YABWMESVSA-N | 397.434 | 6.436 | 30 | 50 | GKEA | null |
CCCN(CCC)C(=O)COC[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 | ZINC000095460149 | WOBZAFMFRVDJFE-MRXNPFEDSA-N | 356.507 | 3.299 | 0 | 50 | FGAA | null |
Cc1ccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(Cc4ccccc4)C3=O)cc2)cc1 | ZINC000214051092 | BRKMZSLEAMEUGQ-HZHRSRAPSA-N | 458.539 | 5.249 | 0 | 40 | JKAB | null |
CCCCCCCCn1c(=N)c(C(=O)NCc2ccc(F)cc2)cc2c1nc1ccccn1c2=O | ZINC000101158210 | ODQWKFZPOYAHRQ-UHFFFAOYSA-N | 475.568 | 4.558 | 30 | 50 | JJEA | null |
CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3noc(-c4ccccc4F)n3)c2)cc1 | ZINC000028221730 | MAVBYAROQFISCT-UHFFFAOYSA-N | 452.467 | 4.302 | 0 | 40 | JIAB | null |
Cc1cc(NC(=O)C(=O)c2c[nH]c3ccccc23)n(-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)n1 | ZINC000012444341 | HNNROYUFIHJQPK-UHFFFAOYSA-N | 496.462 | 3.045 | 0 | 50 | JGAA | null |
COC[C@H](C)NC(=O)CN1C(=O)NC2(CCCCC2)C1=O | ZINC000006637433 | SGAORDJJSLHKDE-JTQLQIEISA-N | 297.355 | 0.392 | 0 | 50 | CCAA | null |
Cc1ccc(N(C(=O)c2ccccc2Br)S(=O)(=O)c2ccc(Cl)cc2)cc1 | ZINC000027019746 | QGLUHUZYBTZIJH-UHFFFAOYSA-N | 464.768 | 5.447 | 0 | 50 | JKAA | null |
CN(C)CC(=O)N1CCC(c2nccn2Cc2ccncc2)CC1 | ZINC000091364753 | HKPMLADEOJUGLK-UHFFFAOYSA-N | 327.432 | 1.594 | 0 | 50 | EDAA | null |
O=C(C[S@](=O)c1ccccc1[N+](=O)[O-])OCc1ccccc1 | ZINC000006182964 | BFNQEWVIYPVLPG-JOCHJYFZSA-N | 319.338 | 2.446 | 5 | 50 | DEBA | null |
Cc1nn(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(C)c1Br | ZINC000027969233 | SHVWJPLYCNASIH-UHFFFAOYSA-N | 401.286 | 1.939 | 0 | 40 | HDAB | null |
COc1cccc(CN(C)S(=O)(=O)c2ccc3ccccc3c2)c1OC | ZINC000005938519 | IETYKKJNPCFIMN-UHFFFAOYSA-N | 371.458 | 3.678 | 0 | 50 | FHAA | null |
CCCCNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(Cc3ccccc3C)c2=O)cc1 | ZINC000045899559 | AEEBZQPMBDCPME-UHFFFAOYSA-N | 455.558 | 3.968 | 0 | 50 | JHAA | null |
C[C@H](C(=O)NCc1cccs1)N1c2ccccc2CCCC1=O | ZINC000032929347 | KUXCDNASHBDRPB-CYBMUJFWSA-N | 328.437 | 3.122 | 0 | 50 | EGAA | null |
CCOC(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)CC1 | ZINC000022246942 | HSLWTUWCMHTHQS-FQEVSTJZSA-N | 489.594 | 2.194 | 0 | 40 | JEAB | null |
Cc1n[nH]c2cc(NC(=O)[C@@H]3CCCN(S(C)(=O)=O)C3)ccc12 | ZINC000091827923 | KRTYKILTNKJQEU-LLVKDONJSA-N | 336.417 | 1.481 | 0 | 50 | EDAA | null |
CCOc1ccc(CN2CCN(Cc3ccc(C)cc3)[C@@H](CCO)C2)cc1CO | ZINC000023145871 | DPLBKSOUUPSYAJ-QHCPKHFHSA-N | 398.547 | 2.955 | 0 | 50 | GFAA | null |
CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1OC | ZINC000097967574 | FSTISSKBGDQICF-MUUNZHRXSA-N | 561.635 | 4.901 | 30 | 50 | KJEA | null |
COCCCn1c(C)cnc1[C@H]1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)C1 | ZINC000581815990 | LMZORRYSBFYTQT-IBGZPJMESA-N | 403.548 | 2.895 | 0 | 50 | HFAA | null |
COc1ccc(CNC(=O)CCCn2nc(C)c3sc4ccccc4c3c2=O)cc1 | ZINC000006799412 | VSYPZHQQRWNYLX-UHFFFAOYSA-N | 421.522 | 4.025 | 0 | 50 | HIAA | null |
Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)Nc1nccs1 | ZINC000008709439 | PMJMINFHSWDZAJ-UHFFFAOYSA-N | 365.867 | 4.393 | 0 | 50 | FIAA | null |
O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1-c1ccc(O)cc1 | ZINC000000094936 | CTDLYQFDJSGZKU-UHFFFAOYSA-N | 341.794 | 4.521 | 10 | 50 | EJCA | null |
CCn1ccc(CNCCN2CC[C@@H](c3ccccc3)C2)n1 | ZINC000952982563 | AXQSRYTUFGZKFI-QGZVFWFLSA-N | 298.434 | 2.482 | 0 | 50 | CEAA | null |
CCCN1[C@H]2CCC[C@H]1CC(NC(=O)Nc1ccccc1)C2 | ZINC000100424096 | LSVPLDATEPZGPS-IRXDYDNUSA-N | 301.434 | 3.604 | 0 | 40 | DHAB | null |
CCN1C2=C(C(=O)N([C@H](C(=O)NCC(C)C)c3ccccc3)C2)[C@@H](c2ccc(Cl)cc2)NC1=O | ZINC000035964885 | XOWXIXHHODDMDR-PKTZIBPZSA-N | 480.996 | 4.036 | 0 | 50 | JIAA | null |
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 | ZINC000223833097 | ZZQULAIFTVGWGB-GOSISDBHSA-N | 412.961 | 4.749 | 0 | 40 | HJAB | null |
COc1cc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4ccc(F)cc4)c(O)n3)CC2)ccc1-n1cnnn1 | ZINC000100446129 | ZVFQHEKUXPYZOL-UHFFFAOYSA-N | 566.579 | 1.667 | 0 | 40 | KDAB | null |
O=C(N[C@@H]1CCCC[C@@H]1C(F)(F)F)[C@@H]1CCCN(Cc2cccnc2)C1 | ZINC000070036511 | IPVKQAFLSHPNNC-IXDOHACOSA-N | 369.431 | 3.531 | 0 | 50 | FHAA | null |
COC(=O)c1ccc(S(=O)(=O)Oc2ccc(F)c(F)c2)cc1 | ZINC000015330352 | XVVBQWGDPBMNGY-UHFFFAOYSA-N | 328.292 | 2.519 | 0 | 50 | EFAA | null |
COc1ccc(C[C@]2(c3ccccc3)NC(=O)NC2=O)cc1 | ZINC000002044734 | CNEAXCZHHYEJFV-QGZVFWFLSA-N | 296.326 | 1.973 | 0 | 40 | CDAB | null |
CCOC(=O)N[C@@H](CNC(=O)Cc1c(C)nn(C(F)F)c1C)CC(C)C | ZINC000069950992 | KTKGNPPSTJJPLF-CYBMUJFWSA-N | 374.432 | 2.715 | 0 | 50 | FFAA | null |
C[C@@H]1[C@@H]2[C@@H](C[C@@H]3[C@H]4CC=C5C[C@@H](O[C@H]6O[C@@H](CO)[C@H](O[C@@H]7O[C@H](C)[C@H](O)[C@@H](O)[C@@H]7O)[C@@H](O)[C@@H]6O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)CC[C@@]5(C)[C@@H]4CC[C@]32C)O[C@@]12CC[C@@H](C)CN2 | ZINC000253603790 | MBWUSSKCCUMJHO-ZRKMERODSA-N | 868.071 | 0.815 | 0 | 40 | KCAB | null |
COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3cccc(Br)c3)o2)c1 | ZINC000012172819 | RELUUHFBNIAPRE-UHFFFAOYSA-N | 450.314 | 4.247 | 0 | 40 | JIAB | null |
CC(C)Cc1ccc([C@H](C)NC(=O)c2cc(S(=O)(=O)NC(C)C)cn2C)cc1 | ZINC000012790301 | JNZDOUUZGULLRR-INIZCTEOSA-N | 405.564 | 3.401 | 0 | 50 | HGAA | null |
CCOC(=O)N1CCN(Cn2nc(COc3ccccc3)n(-c3ccccc3)c2=S)CC1 | ZINC000019818240 | FBLRKUIIDHFTFQ-UHFFFAOYSA-N | 453.568 | 3.714 | 0 | 50 | JHAA | null |
C[C@H](CCc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)c1cccs1 | ZINC000028198629 | RSEJCBSFDRRSSV-WBVHZDCISA-N | 356.491 | 3.49 | 0 | 50 | FGAA | null |
COCCCN(Cc1ccc(Cl)cc1)C1CC1 | ZINC000052075921 | WRYATWVEKZVOLA-UHFFFAOYSA-N | 253.773 | 3.341 | 0 | 50 | CGAA | null |
Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CCCC2 | ZINC000004199419 | ZCHBCMZMOAGBSG-CQSZACIVSA-N | 432.567 | 3.105 | 0 | 50 | IGAA | null |
C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)N1CCC(C(=O)Nc2ccccc2O)CC1 | ZINC000010224899 | XYPVZJGGCJXXJL-IBGZPJMESA-N | 443.547 | 4.737 | 0 | 50 | IJAA | null |
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1 | ZINC000022271536 | OWSJENOBJPEALE-JOCHJYFZSA-N | 492.519 | 4.632 | 0 | 40 | JJAB | null |
CCN(CCO)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 | ZINC000254841066 | JJZVLVUELJRGGM-UHFFFAOYSA-N | 359.342 | 3.737 | 10 | 50 | FHCA | null |
N#Cc1cccc(/C=C(\Cl)c2nnc(C(=O)NCc3ccc(F)cc3)s2)c1 | ZINC000028186009 | PAMFUFYECJJUMC-SXGWCWSVSA-N | 398.85 | 4.216 | 30 | 50 | GIEA | null |
O=C(Nc1nnc(-c2ccccc2Cl)s1)Nc1ccc(Cl)cc1 | ZINC000008742756 | OAILEVWFOHPECU-UHFFFAOYSA-N | 365.245 | 5.156 | 0 | 50 | FKAA | null |
COc1ccc(C)cc1NC(=O)[C@H](C)N1CCC[C@H](C(=O)Nc2ccccc2)C1 | ZINC000035268975 | TZCRGFPLWDQCHJ-ROUUACIJSA-N | 395.503 | 3.681 | 0 | 50 | GHAA | null |
Cc1ccc(S(=O)(=O)NCCN2CCC(C)CC2)c(Cl)n1 | ZINC000170597257 | YUPGAJNZSQQSOJ-UHFFFAOYSA-N | 331.869 | 2.054 | 0 | 50 | EEAA | null |
C[C@H](NC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O)c1ccccc1 | ZINC000409134530 | VYRXGKPBLXWHJF-INIZCTEOSA-N | 553.99 | 5.255 | 0 | 40 | KKAB | null |
CN(CC(=O)NN1C(=O)NC2(CCCCC2)C1=O)C1CCCCC1 | ZINC000014118685 | ZQELJZDBCVNDQG-UHFFFAOYSA-N | 336.436 | 1.537 | 0 | 50 | EDAA | null |
COc1cc(C(=O)N/C(=C/c2ccc(F)cc2)C(=O)N[C@H](CCC(=O)O)C(=O)O)cc(OC)c1OC | ZINC000015767408 | LPLGJGNOGQUPOX-FCNRDGCESA-N | 504.467 | 2.057 | 0 | 50 | KEAA | null |
C[C@@H]1[C@H](C)SCCN1C(=O)C1CCC1 | ZINC000089920006 | SSPODGTZOLVENR-BDAKNGLRSA-N | 213.346 | 2.139 | 0 | 50 | BEAA | null |
Cc1cc(C)c2c(c1)nc(-c1cnn(C)c1)cc2C(=O)N[C@@H](C)Cc1ccncc1 | ZINC000063883707 | DMQUWYBCRGQOGU-KRWDZBQOSA-N | 399.498 | 4.008 | 0 | 50 | GIAA | null |
O=C(c1cccc2ccccc21)[C@H]([C@@H](c1ccccc1)N1CCOCC1)N1CCOCC1 | ZINC000019366035 | NYOGKFRLXNPOAH-FTJBHMTQSA-N | 430.548 | 3.797 | 0 | 40 | IHAB | null |
Cc1nc2nc(-c3cccs3)nn2c(C)c1CC(=O)Nc1ccc(F)cc1 | ZINC000046023951 | XQAOMDDHKIDEJP-UHFFFAOYSA-N | 381.436 | 3.79 | 0 | 50 | GHAA | null |
CC[C@H](C(=O)Nc1ccc(N2CCCN(Cc3ccccc3)CC2)nc1)c1ccccc1 | ZINC000034681887 | KIMAICGGJIIGGE-VWLOTQADSA-N | 428.58 | 4.926 | 0 | 50 | IJAA | null |
O=Cc1cccn1-c1ccc(OCc2ccccn2)cc1 | ZINC000008702308 | HQLLSNDZPOSHNQ-UHFFFAOYSA-N | 278.311 | 3.264 | 0 | 40 | CGAB | null |
CCCn1c(=O)oc2cc(NC(=O)Nc3ccccc3Cl)ccc21 | ZINC000046010202 | GLMRZVBNNXILDX-UHFFFAOYSA-N | 345.786 | 4.302 | 0 | 50 | EIAA | null |
CCOC(=O)c1c2ccc(C)c(OCc3ccc(F)cc3)c2sc1NC(=O)CC | ZINC000033113579 | YMKSXBVHBMUEQF-UHFFFAOYSA-N | 415.486 | 5.453 | 0 | 50 | HKAA | null |
Cc1nccc(-c2ccccc2)c1C(=O)Nc1cnn2c1NCCC2 | ZINC001529098605 | JVNXXSODAVIKRB-UHFFFAOYSA-N | 333.395 | 3.321 | 0 | 50 | EGAA | null |
COC(=O)c1ccc(COC(=O)c2cncn2-c2ccccc2)o1 | ZINC000008232498 | FHZSYCWNLPTIEE-UHFFFAOYSA-N | 326.308 | 2.609 | 0 | 50 | EFAA | null |
Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NC(C)(C)CC(C)(C)C)ccc2C)cc1 | ZINC000224084632 | HWALSZOPWKYIFL-UHFFFAOYSA-N | 416.587 | 5.049 | 0 | 40 | HKAB | null |
CCn1cc(CN2Cc3c(nc(C)n3C(C)C)C3(CCN(c4ncccn4)CC3)C2)cn1 | ZINC000306145082 | ZXIHYOUDZMBEGS-UHFFFAOYSA-N | 434.592 | 3.333 | 0 | 40 | IGAB | null |
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCC(=O)O)[C@H]2c2ccc(F)cc2)cc1 | ZINC000102873483 | ZBGYKPOXXSKRKH-WOOAAIBNSA-N | 397.402 | 3.421 | 30 | 50 | GGEA | null |
COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]31)CC2 | ZINC000604418526 | JZBYTDYHGBBGSP-AREMUKBSSA-N | 483.524 | 3.404 | 0 | 50 | JGAA | biogenic |
C[C@@H](Nc1ccc(C#N)cc1F)c1ccc(-n2cncn2)cc1 | ZINC000096453231 | LZPHFUYDANTWLF-GFCCVEGCSA-N | 307.332 | 3.451 | 30 | 50 | DGEA | null |
Cc1c(Cl)cccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@@H]2C1=O | ZINC000102734642 | JJMFSUFCMMLJSG-NUZBWSBOSA-N | 287.746 | 2.96 | 0 | 50 | CFAA | null |
CN(CCc1ccccc1)C[C@@H]1OC[C@H](NC(=O)C2CCC2)[C@H]1O | ZINC000514288827 | FQDBGLXPHGLBJX-OKZBNKHCSA-N | 332.444 | 1.206 | 0 | 40 | EDAB | biogenic,in-vitro |
CO[C@@]1(COc2ccccc2C)CCN(C(=O)CN2CCOCC2)C1 | ZINC000585275727 | GLQIKWDIBOLZPA-IBGZPJMESA-N | 348.443 | 1.324 | 0 | 40 | EDAB | null |
CC[C@@H](C)NC(=O)C[C@H](NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(C)C | ZINC000002938947 | YBXOBDYJJZMGEK-DYVFJYSZSA-N | 383.514 | 2.253 | 0 | 50 | GEAA | null |
Cc1cc(F)ccc1CNc1ncccn1 | ZINC000083348946 | NGTGMSMQRXPLLU-UHFFFAOYSA-N | 217.247 | 2.536 | 0 | 50 | BFAA | null |
Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1C(=O)O)N2 | ZINC000006967023 | GLPHKBXBGJWGOG-BIENJYKASA-N | 305.377 | 4.52 | 0 | 40 | DJAB | null |
Cc1oc(C(C)(C)C)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 | ZINC000018191673 | MHJCCIXRHSFRDJ-UHFFFAOYSA-N | 429.87 | 4.915 | 0 | 50 | IJAA | null |
O=C(CCCOc1ccc(Cl)cc1Cl)NCCc1cccs1 | ZINC000068741375 | IJSFWEOZAKRCFE-UHFFFAOYSA-N | 358.29 | 4.573 | 0 | 50 | FJAA | null |
O=C(Cn1nc(C2CC2)ccc1=O)NCC(=O)OCc1ccccc1 | ZINC000575620254 | OZPBZGDPKQZEIK-UHFFFAOYSA-N | 341.367 | 0.98 | 0 | 50 | ECAA | null |
CN1CCN(c2ccc([C@H]3CCCN3)cn2)CC1 | ZINC000072216505 | YEKUARFFSBBRJE-CYBMUJFWSA-N | 246.358 | 1.258 | 0 | 40 | BDAB | null |
CC(C)(C)c1ccc(-c2nnc(CSCc3cn4cc(C(F)(F)F)cc(Cl)c4n3)n2N)cc1 | ZINC000012624016 | RWVKCMNPJXUMPL-UHFFFAOYSA-N | 494.974 | 5.71 | 0 | 50 | JKAA | null |
COc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccccc2)cc1Cl | ZINC000260910962 | DINWLACOJYFCOA-JGCGQSQUSA-N | 727.121 | 6.719 | 0 | 40 | KKAB | null |
COc1cccc2cc(C(=O)Nc3ccccc3C(N)=O)oc21 | ZINC000006743722 | NWGBGWQALUCBSS-UHFFFAOYSA-N | 310.309 | 2.793 | 0 | 50 | DFAA | null |
CCc1ccc(N2CN(Cc3ccccc3)CN3C2=NC(=O)C[C@H]3C(=O)Nc2ccc(F)c(Cl)c2)cc1 | ZINC000019890835 | UAKOJASSWBDPDL-VWLOTQADSA-N | 520.008 | 4.874 | 0 | 50 | KJAA | null |
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