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 nullclasses 38
values |
|---|---|---|---|---|---|---|---|---|
CCOC(=O)c1cccc(Nc2c(-c3ccc(N(C)C)cc3)nc3cnccn32)c1 | ZINC000035622711 | MGDATSZMVPREEF-UHFFFAOYSA-N | 401.47 | 4.383 | 0 | 50 | HIAA | null |
O=C(O)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1 | ZINC000013584688 | UPOPKYRPTKBCSX-KRWDZBQOSA-N | 420.248 | 4.046 | 30 | 50 | HIEA | null |
O=S(=O)(N[C@H]1C[C@@H]2CC[C@H]1C2)c1ccc(Br)s1 | ZINC000001127654 | GZRWRPOKQUDAGZ-VGMNWLOBSA-N | 336.276 | 2.978 | 0 | 40 | EFAB | null |
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)N3CCOCC3)C3(C2)CCOCC3)cc1 | ZINC000096240987 | OAJPZAVKAKBNCS-GOSISDBHSA-N | 408.52 | 1.271 | 0 | 40 | HDAB | null |
Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])cc1 | ZINC000013112733 | ZIEAYLUTQOBAOX-UHFFFAOYSA-N | 434.47 | 2.866 | 5 | 50 | IFBA | null |
CCN(Cc1cnc(N2CCN(C)CC2)nc1)[C@H]1CCOC(C)(C)C1 | ZINC000356242042 | WDTZKEGADXBJAF-KRWDZBQOSA-N | 347.507 | 2.008 | 0 | 50 | EEAA | null |
COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2OCC(=O)OC(C)C)cc1C(C)C | ZINC000409298693 | NWAPHBISINRIJU-UHFFFAOYSA-N | 527.621 | 5.717 | 30 | 40 | KKEB | null |
CC(C)C(Cl)=NOC(=O)Nc1ccccn1 | ZINC000252621453 | MYTSSGRGOOFIJD-UHFFFAOYSA-N | 241.678 | 2.838 | 30 | 50 | BFEA | null |
Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1Cc1ccncc1 | ZINC000225337236 | NGZHXEXNPMROLO-IZLXSDGUSA-N | 497.668 | 5.908 | 0 | 40 | JKAB | null |
CCN1C(=O)/C(=C\c2cc(Br)c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Br)c2)SC1=S | ZINC000150404525 | VGJFHWTUUSOLSL-VIZOYTHASA-N | 612.243 | 7.152 | 10 | 40 | KKCB | null |
CCc1nc(CNC(=O)Cc2c(C)n(C[C@H]3CCCO3)c3c2C(=O)CCC3)no1 | ZINC000095502833 | MOBPAHDJXFTHJT-CQSZACIVSA-N | 400.479 | 2.299 | 0 | 50 | HEAA | null |
CCN(CC)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CCC(=O)O)C(=O)[C@H]45)[C@@H]32)cc1 | ZINC000101175069 | UNWQKNQSSDQBDI-OHUPNDKZSA-N | 527.668 | 3.231 | 0 | 40 | KGAB | null |
CC(=O)Nc1ccc(OC[C@H](O)CN2CCc3sccc3C2)cc1 | ZINC000029712414 | DDQNLAGDQHTBGX-MRXNPFEDSA-N | 346.452 | 2.505 | 0 | 50 | EFAA | null |
Cc1nc(SCC(=O)NC[C@@H](c2ccccn2)N2CCOCC2)n[nH]1 | ZINC000670473819 | OOQMAGBECKULGD-AWEZNQCLSA-N | 362.459 | 0.79 | 0 | 50 | FCAA | null |
CCn1ccc2cc[nH]c(=O)c21 | ZINC000071373451 | SETRUJSJLVLALL-UHFFFAOYSA-N | 162.192 | 1.35 | 0 | 50 | ADAA | null |
COCCN(Cc1ccccn1)C(=O)C[C@H]1C[C@H]2CC[C@H]1C2 | ZINC000106648230 | OCECVGBZZAEJLD-HRCADAONSA-N | 302.418 | 2.883 | 0 | 50 | DFAA | null |
CC[C@H](C)n1c2nc(-c3cnn(C)c3)cc(C(F)(F)F)c2c(=O)[nH]c1=S | ZINC000020615227 | UGWWYHMXTRGIGC-QMMMGPOBSA-N | 383.399 | 3.844 | 0 | 50 | GHAA | null |
Cc1cc(C)n(CC(=O)Nc2nc3ccccc3s2)c(=O)c1C#N | ZINC000409411773 | LDZBDOZKIGJXBF-UHFFFAOYSA-N | 338.392 | 2.585 | 30 | 40 | EFEB | null |
COc1ccc([C@H]2[C@H](NC(=O)c3ccc(C)cc3)C(=O)N/[N+]2=C\c2cccc(OC)c2)cc1 | ZINC000409064535 | CTMVJELKXPBMOJ-PVTRQTPWSA-O | 444.511 | 3.028 | 0 | 40 | IGAB | null |
COC[C@H]1CCC2(CCN(S(=O)(=O)N(C)C)CC2)N1CC1CC1 | ZINC000096209520 | AZTWNVPAMXRDSB-OAHLLOKOSA-N | 345.509 | 1.148 | 0 | 40 | EDAB | null |
Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1 | ZINC000000002191 | UPSPUYADGBWSHF-UHFFFAOYSA-N | 257.289 | 2.192 | 0 | 50 | CEAA | null |
CN([C@@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1cccc(C#N)c1 | ZINC000575421099 | GMFRMBGKKACFAY-NEPJUHHUSA-N | 330.387 | -0.663 | 30 | 40 | EBEB | null |
Cc1cc(NC(=O)COc2ccc(Cl)c(Cl)c2)n(C)n1 | ZINC000029275423 | YINUNOVRKLZFRI-UHFFFAOYSA-N | 314.172 | 3.053 | 0 | 50 | DGAA | null |
Cn1cccc1CN1C[C@@H](CO)[C@H](NC(=O)c2ccccc2)C1 | ZINC000253407026 | JLUOONATIXGIGD-DOTOQJQBSA-N | 313.401 | 1.248 | 0 | 50 | DDAA | null |
Cc1cc(C(=O)NCc2ccccc2CN2CCOCC2)on1 | ZINC000023956267 | JDMBEJVIWYDBGY-UHFFFAOYSA-N | 315.373 | 1.745 | 0 | 50 | DDAA | null |
COc1cc(/C=C2\C(=O)N(c3ccccc3F)C(=O)N=C2O)ccc1OC(C)=O | ZINC000033572091 | KEWHBRKOUOQWQL-LCYFTJDESA-N | 398.346 | 3.266 | 0 | 40 | GGAB | null |
CCn1c2ccccc2c(C2=NN=C(N[C@H](C)COC)SC2)c1-c1ccccc1 | ZINC000005688104 | MANJLKYQVQJXCW-MRXNPFEDSA-N | 406.555 | 4.76 | 0 | 50 | HJAA | null |
O=C1CC[C@H]2C(=O)NCCN12 | ZINC000146036450 | GVPBLUIGPWJXCG-YFKPBYRVSA-N | 154.169 | -0.893 | 0 | 40 | ABAB | null |
Cc1ncc(CO)c(CN2CC[C@](Cc3ccccc3)(C(=O)O)[C@@H](O)C2)c1O | ZINC001704304421 | DYXNZMUKTWWANI-GHTZIAJQSA-N | 386.448 | 1.468 | 0 | 50 | GDAA | null |
Cc1cc(C(=O)Nc2ccn(CC(N)=O)n2)c2ccc(F)cc2n1 | ZINC000058244389 | NGLLPUYBYZXKCR-UHFFFAOYSA-N | 327.319 | 1.616 | 0 | 50 | EDAA | null |
CC(C)n1cnc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)c1 | ZINC000097021172 | QWTGWYNIEPWDPM-SECBINFHSA-N | 307.397 | -0.071 | 0 | 50 | DBAA | null |
CCCCc1nc(CN2CCO[C@H](CN(C)C)C2)no1 | ZINC000071878802 | PMGNXDPNSOHMRW-GFCCVEGCSA-N | 282.388 | 1.175 | 0 | 50 | CDAA | null |
CCCC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4cccc(F)c4)c3C)C2=N)S1 | ZINC000005249778 | ZZGRFXLDHBPZBU-PEFFPKTRSA-N | 409.49 | 4.653 | 10 | 50 | HJCA | null |
CO[C@@H]1CCC[C@@H]1OC(=O)c1ccc([S@@](=O)C(C)C)cc1 | ZINC000110663251 | OJEFWQZFTBRZEB-LRAJWGHMSA-N | 310.415 | 2.927 | 0 | 50 | DFAA | null |
Brc1cncc(NC[C@@H]2CCOC2)c1 | ZINC000095403107 | MRYAUAQZQVPXOR-QMMMGPOBSA-N | 257.131 | 2.293 | 0 | 50 | CEAA | null |
CCOC(=O)C1=C(N)Oc2c3ccccc3oc(=O)c2[C@H]1c1ccc([N+](=O)[O-])cc1 | ZINC000000832753 | CFXGCLQDKXNADY-OAHLLOKOSA-N | 408.366 | 2.959 | 5 | 50 | HFBA | null |
Cc1cc(C)n(CCCNC(=O)[C@@H](C)NC(=O)c2cccs2)n1 | ZINC000023246855 | IBFWMLGTDKULIV-CYBMUJFWSA-N | 334.445 | 1.886 | 0 | 50 | EDAA | null |
C[C@H]1CCCCN1CCNC(=O)c1ccc(I)cc1 | ZINC000040107541 | JCCUAXNVFIKYSP-LBPRGKRZSA-N | 372.25 | 2.895 | 0 | 50 | FFAA | null |
COc1ccc(C)cc1[C@@H](C)NC(=O)Cn1cnnn1 | ZINC000048275046 | CLUKTCWDSYZQTE-SNVBAGLBSA-N | 275.312 | 0.868 | 0 | 50 | CCAA | null |
Cc1cc2nc(CSc3nnc(-c4ccc(Cl)cc4)o3)cc(=O)n2o1 | ZINC000035476108 | PJVRDQBPUSYGAR-UHFFFAOYSA-N | 374.809 | 3.592 | 0 | 50 | FHAA | null |
COc1ccc(-n2c(C)nnc2S[C@H](C[N+](=O)[O-])c2cc(Cl)c(OCc3cccc(F)c3)c(OC)c2)cc1 | ZINC000408566025 | DOWSUFUJMZATAX-XMMPIXPASA-N | 559.019 | 6.075 | 5 | 40 | KKBB | null |
Cn1nnnc1SC(=O)c1ccc(Cl)cc1 | ZINC000006505105 | CBOZLYLJGORXEW-UHFFFAOYSA-N | 254.702 | 1.796 | 0 | 40 | CDAB | null |
COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C)ccc1O | ZINC000005817852 | UZCQZRDBGWOQPB-INIZCTEOSA-N | 339.347 | 2.609 | 30 | 50 | EFEA | null |
CCOc1ccc2cccc(NC(=O)c3cc(OC)c(OC)c(OC)c3)c2n1 | ZINC000049027976 | RWFPHFNPJPEBEW-UHFFFAOYSA-N | 382.416 | 3.912 | 0 | 50 | GHAA | null |
C[C@@H](CNC(=O)Cn1cccn1)Oc1cccc(Br)c1 | ZINC000096431867 | YZHLHFNXVDGSHZ-NSHDSACASA-N | 338.205 | 2.229 | 0 | 50 | EEAA | null |
Cc1cc2ncc(C(=O)N[C@H](C)c3ccc(OCC(=O)O)cc3)c(C)n2n1 | ZINC000263165874 | VUDYQQJURBLHNG-GFCCVEGCSA-N | 368.393 | 2.301 | 0 | 50 | FEAA | null |
CCCN(CCC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1 | ZINC000100180327 | JJIZSMOYANIDBN-WPWMEQJKSA-N | 614.731 | 6.521 | 30 | 40 | KKEB | null |
O=S(=O)(Cc1ccc(-c2nc(-c3cccc(Br)c3)no2)o1)c1ccccc1 | ZINC000096322672 | VZISTCMWOSPVCS-UHFFFAOYSA-N | 445.294 | 4.733 | 0 | 50 | IJAA | null |
O=C(CN1C(=O)/C(=C/c2ccccc2F)Oc2ccccc21)N1CCCC1 | ZINC000004932523 | FYHNNDXFUWQPEQ-UYRXBGFRSA-N | 366.392 | 3.215 | 0 | 50 | FGAA | null |
O=C(Nc1nccs1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 | ZINC000001178280 | DCYVSRVUSODKNR-UHFFFAOYSA-N | 380.86 | 4.902 | 0 | 50 | GJAA | null |
C[C@@]1(/C=C\c2ccccc2)NC(=O)NC1=O | ZINC000031739278 | AGKQFBXNWZXORY-KRZKBDHCSA-N | 216.24 | 1.298 | 0 | 40 | BDAB | null |
CCOC(=O)CN1C(=O)S/C(=C/c2ccc(N(CC)CC)cc2)C1=O | ZINC000006311490 | RBUXDOYXSITDHQ-RVDMUPIBSA-N | 362.451 | 3.132 | 10 | 50 | FGCA | null |
Cc1ccccc1N[P@@]1(=O)OCCCN1Cc1ccc(Cl)cc1 | ZINC000006523262 | SUXIXFFDAWGPIE-HSZRJFAPSA-N | 350.786 | 5.091 | 0 | 40 | FKAB | null |
Cn1c2ccccc2nc1[C@@H]1c2[nH]c3ccccc3c2CCN1Cc1nccs1 | ZINC000015075332 | PBHZKBHHYMHXQS-QFIPXVFZSA-N | 399.523 | 4.659 | 0 | 50 | GJAA | null |
CC(C)c1ccc(C[C@]2(C)Cc3cc(CCC(=O)N(CCc4ccccc4F)CC(=O)O)ccc3O2)cc1 | ZINC000257257052 | KNWYCSSJZVOBTI-JGCGQSQUSA-N | 517.641 | 5.974 | 0 | 40 | KKAB | null |
Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3CCOCC3)cc2)c(C)n1-c1ccc(Cl)cc1 | ZINC000223933980 | IPFVUDCDWQTYIP-FQLXRVMXSA-N | 544.124 | 6.156 | 10 | 40 | KKCB | null |
O=C(NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccc(F)cc1 | ZINC000000980439 | UBNLKNZUQIFDAX-UHFFFAOYSA-N | 400.862 | 5.398 | 0 | 50 | HKAA | null |
Cc1ccc(C)c(SCc2cc(=O)n3ccccc3n2)c1 | ZINC000015346283 | LARANZXTXLZLOL-UHFFFAOYSA-N | 296.395 | 3.604 | 0 | 50 | CHAA | null |
CC(=O)NCCn1nc([C@@H]2CCN(C[C@H]3CC=CCC3)C2)c2cccnc21 | ZINC000019021786 | ORVHVADYJOTPCN-ZWKOTPCHSA-N | 367.497 | 2.713 | 0 | 40 | FFAB | null |
O=S(=O)(NCC[C@@H]1CCNC1)c1ccc(Cl)cc1F | ZINC000110797644 | LLUODGJUQSEDTO-VIFPVBQESA-N | 306.79 | 1.757 | 0 | 50 | DDAA | null |
CC1=NOC(=O)/C1=C/c1ccc(OCc2ccc(F)cc2)c(Br)c1 | ZINC000408947257 | ZXSALTQERLDVQY-OVCLIPMQSA-N | 390.208 | 4.483 | 30 | 40 | GIEB | null |
Cc1noc(C)c1-c1cccc([C@@H]2CN(Cc3cc[nH]n3)CCO2)n1 | ZINC000257329429 | XJYYFVLGUIOKRS-KRWDZBQOSA-N | 339.399 | 2.65 | 0 | 40 | EFAB | null |
O=C(NC1CCOCC1)N1CCC(OCc2ccccc2)CC1 | ZINC000080085818 | IUUBYRIPCXELQZ-UHFFFAOYSA-N | 318.417 | 2.556 | 0 | 50 | DFAA | null |
CCOc1cc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)c(C)c2)cc(Br)c1OCC | ZINC000408569895 | KEGJGKAPKUGXAD-OAQYLSRUSA-N | 535.464 | 5.863 | 5 | 40 | KKBB | null |
COc1cccc(-n2cnnc2SCC(=O)N[C@H](C)CCc2ccccc2)c1 | ZINC000004843736 | OZUPMCCRWRQDRP-MRXNPFEDSA-N | 396.516 | 3.506 | 0 | 50 | GHAA | null |
C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2ccc3c(c2)CCC3)C1=O | ZINC000006392822 | BGXXSNQRFFTHAF-QHCPKHFHSA-N | 421.453 | 2.352 | 0 | 50 | HEAA | null |
CC(=O)N(C)[C@@H](C)[C@H](O)c1ccccc1 | ZINC000002018438 | ZZGMTCKULVMTDB-CABZTGNLSA-N | 207.273 | 1.587 | 0 | 40 | BDAB | null |
CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)N[C@@H](N[C@@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl | ZINC000019800200 | PQQBTPDXIOBJKA-FWSPBBIJSA-N | 472.649 | 3.167 | 0 | 50 | JGAA | null |
COc1cc(OC)cc(C(=O)N2CCc3cc(S(=O)(=O)N4CCCC4)ccc32)c1 | ZINC000223090169 | BNZLZMDWKJIARR-UHFFFAOYSA-N | 416.499 | 2.691 | 0 | 40 | HFAB | null |
O=C(C[C@H]1C(=O)NCCN1CN1c2ccccc2C(=O)C1=O)N1CCN(c2ccccc2)CC1 | ZINC000022569090 | DCEWSFHYIDLSPF-NRFANRHFSA-N | 461.522 | 0.713 | 0 | 40 | JCAB | null |
CCOC(=O)C[C@@H]1CCCCN1C(=O)c1ccc2c(c1)CCCO2 | ZINC000077353968 | SCLJYLHXQFGXDI-INIZCTEOSA-N | 331.412 | 2.96 | 0 | 50 | EFAA | null |
COc1ccc(C2=NO[C@@H](C(=O)Nc3ccc(-n4cccn4)cc3)C2)cc1 | ZINC000675029567 | MVTUFFQPXKPXTQ-LJQANCHMSA-N | 362.389 | 3.013 | 0 | 50 | FGAA | null |
O=C(CNC(=O)C1(Cc2ccccc2)CCC1)Nc1cn[nH]c1 | ZINC000095411714 | WGGFFFZGRPPTQL-UHFFFAOYSA-N | 312.373 | 1.877 | 0 | 50 | DDAA | null |
Cc1nnc(NC(=S)N[C@H]2CCS(=O)(=O)C2)s1 | ZINC000575424611 | UNVNJTWIKDWQER-LURJTMIESA-N | 292.411 | 0.32 | 0 | 40 | CBAB | null |
CO[C]1C=CC(=C(C)N)C=C1 | ZINC001560407667 | MKJCCFBUUQFASZ-UHFFFAOYSA-N | 150.201 | 1.523 | 0 | 40 | ADAB | null |
Cc1cc(N)ccc1NC(=O)c1ccc(OCCC(C)C)cc1 | ZINC000019736410 | FSKYJYXKKMTNOV-UHFFFAOYSA-N | 312.413 | 4.254 | 0 | 50 | DIAA | null |
CC[C@@H]1C(=O)NCCN1C(=O)c1cccc(NC(=O)CN2CCOCC2)c1 | ZINC000019717762 | RCHQEWONCLXASG-MRXNPFEDSA-N | 374.441 | 0.308 | 0 | 40 | FCAB | null |
Cc1ccc(CCS)cc1F | ZINC000095729245 | JMVGNNMJDALRJG-UHFFFAOYSA-N | 170.252 | 2.606 | 30 | 40 | AFEB | null |
COCC(=O)Nc1nc(-c2cc(C)c(C)cc2C)c(C)s1 | ZINC000039975644 | MWNFPQQIIJCDIJ-UHFFFAOYSA-N | 304.415 | 3.629 | 0 | 50 | DHAA | null |
Cc1cccc(CN2CCC(C(=O)N(C)Cc3nc(-c4ccc(Cl)cc4)no3)CC2)c1 | ZINC000219407611 | SCYINMAZUNCCAV-UHFFFAOYSA-N | 438.959 | 4.569 | 0 | 40 | IJAB | null |
CCc1c(C)sc(NC(=O)c2ccc(F)cc2[N+](=O)[O-])c1C#N | ZINC000096462874 | QPZINVSRPPUXPN-UHFFFAOYSA-N | 333.344 | 3.79 | 30 | 50 | EHEA | null |
CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(Br)c(C)c1 | ZINC000225253309 | OKOQNTGLJRMFNE-KRWDZBQOSA-N | 540.296 | 5.232 | 0 | 40 | KKAB | null |
Cc1cccc2cc(CN(C3CCCC3)S(=O)(=O)c3ccccc3Cl)c(=O)[nH]c12 | ZINC000000913607 | ZLTPOAPFHUVSAU-UHFFFAOYSA-N | 430.957 | 4.623 | 0 | 40 | IJAB | null |
Cc1nc2ccc(Cl)cc2cc1C(=O)N(C)CC(=O)Nc1ccc(OC(F)(F)F)cc1 | ZINC000010137612 | PPPAMYWHBVRGEP-UHFFFAOYSA-N | 451.832 | 4.806 | 0 | 50 | JJAA | null |
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O | ZINC000222613434 | WISFMORVIRGNPP-FQEVSTJZSA-N | 527.618 | 3.334 | 0 | 40 | KGAB | null |
COC(=O)c1cc(OC)cc(-c2cccc(F)c2)c1 | ZINC000097757341 | NPOHMNDKXVZAHP-UHFFFAOYSA-N | 260.264 | 3.288 | 0 | 50 | CGAA | null |
O=C(CO[C@@H](c1ccccc1)C(F)(F)F)NCc1nnc2n1CCCC2 | ZINC000219854297 | WAJNYGQLISGXBI-INIZCTEOSA-N | 368.359 | 2.551 | 0 | 50 | FFAA | null |
CN(Cc1ccccc1)[C@@H](CN)C1CC1 | ZINC000036883919 | WUZZCDOBFVDZCJ-ZDUSSCGKSA-N | 204.317 | 1.856 | 0 | 50 | BDAA | null |
CCOC(=O)/C(=C/c1ncc(C(F)(F)F)cc1Cl)N/C=N/OC | ZINC000003104213 | RWTOXQGXELIVFY-WZUFQYTHSA-N | 351.712 | 2.837 | 30 | 50 | FFEA | null |
Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)c1ccccn1 | ZINC000239762473 | CLNLQMRABFVWNZ-KRWDZBQOSA-N | 357.841 | 2.964 | 0 | 50 | FFAA | null |
Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccccc2)c2ccncc2)c1 | ZINC000006442221 | NITZURWDJJJSJO-QFIPXVFZSA-N | 500.584 | 3.232 | 0 | 40 | KGAB | null |
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2)cc1 | ZINC000016293300 | SJPUHTPYUIROFT-UHFFFAOYSA-N | 500.02 | 4.177 | 0 | 40 | KIAB | null |
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCc3sccc3[C@H]2C2CC2)CC1 | ZINC000012769965 | IXUFSPGUISTXFV-HSZRJFAPSA-N | 470.62 | 2.462 | 30 | 50 | JEEA | null |
O=C(c1ccc2nccnc2c1)N1CCC(Oc2ccc(Cl)cc2)CC1 | ZINC000077489984 | VSPOTPKMRWPUQK-UHFFFAOYSA-N | 367.836 | 3.967 | 0 | 50 | FHAA | null |
COCCNC(=O)c1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1 | ZINC000033292378 | WQKNWBXWHJCVNN-UHFFFAOYSA-N | 396.425 | 0.134 | 0 | 50 | GCAA | null |
COc1ccc([C@H](CC(=O)NCc2ccccc2)n2cccc2)cc1 | ZINC000020997622 | YBBQVZFSHOWZBT-FQEVSTJZSA-N | 334.419 | 3.793 | 0 | 50 | EHAA | null |
Cc1ccc2c(c1)CNC2 | ZINC000018531830 | TZMYQGXSTSSHQV-UHFFFAOYSA-N | 133.194 | 1.598 | 0 | 50 | ADAA | null |
COc1ccccc1NC(=O)C[C@@H](C)n1ccc(C)n1 | ZINC000020991542 | UKXJADZFBXDYIE-GFCCVEGCSA-N | 273.336 | 2.79 | 0 | 50 | CFAA | null |
Cc1oc2c(c1C(=O)NC[C@@H](O)CN1CCCCCC1)C(=O)CCC2 | ZINC000299801781 | ZBXBKQGUJGDNKB-CQSZACIVSA-N | 348.443 | 2.074 | 0 | 50 | EEAA | null |
COc1cc(OC)cc(-c2nc(SCC(=O)Nc3cccc(C)c3)n[nH]2)c1 | ZINC000408583682 | WLIOUVGPJAMUMO-UHFFFAOYSA-N | 384.461 | 3.528 | 0 | 40 | GHAB | null |
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