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 |
|---|---|---|---|---|---|---|---|---|
O=C1[C@H]2[C@H](C(=O)N1c1cccc(Cl)c1Cl)[C@H]1C=C[C@H]2CC1 | ZINC000408619129 | GEUVDFWVCSZRAL-RBJBARPLSA-N | 322.191 | 3.695 | 0 | 40 | DHAB | null |
CC(C)c1noc([C@H]2CCCCN2C(=O)CSCCN2CCCC2)n1 | ZINC000243893666 | ATFBAKQDPOGFEW-OAHLLOKOSA-N | 366.531 | 3.076 | 0 | 50 | FGAA | null |
COC[C@H]1C[C@@H]2[C@H](C1)OCCN2C(=O)C1CCOCC1 | ZINC000107804261 | GDHBITRVHBSFLF-YUTCNCBUSA-N | 283.368 | 1.065 | 0 | 40 | CDAB | null |
COC(=O)[C@@H]1C(=O)CCN(Cc2ccccc2)[C@@H]1C(=O)OC | ZINC000261508021 | OYUQDMYUAQYUDR-KGLIPLIRSA-N | 305.33 | 0.792 | 0 | 40 | DCAB | null |
CCn1cc(NC(=O)Nc2ccc(Br)c(C)n2)cn1 | ZINC000128684281 | BEWHKEZDKWSIJE-UHFFFAOYSA-N | 324.182 | 3.013 | 0 | 50 | DGAA | null |
Cc1noc([C@@H](C)Sc2ccccc2Cl)n1 | ZINC000071186310 | WSSNTKGPRIWAMD-SSDOTTSWSA-N | 254.742 | 3.885 | 0 | 50 | CHAA | null |
CCOC1CC2(C1)CCN(C(=O)CN(C)C(=O)c1ccsc1)C2 | ZINC000585082575 | KPSJGDVHWSRCAH-UHFFFAOYSA-N | 336.457 | 2.238 | 0 | 50 | EEAA | null |
CC[C@H](C)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C(C)=O | ZINC000036121660 | XLJFNUCCHNXUOB-HRAATJIYSA-N | 432.561 | 4.287 | 0 | 50 | IIAA | null |
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCC(=O)O)cc1 | ZINC000408847330 | VBNVFQOYWAFBEZ-FQEVSTJZSA-N | 419.433 | 3.282 | 30 | 40 | HGEB | null |
CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NCCOc2ccccc2Cl)cc1 | ZINC000223759222 | GODQMNRCMVTRMC-UHFFFAOYSA-N | 493.412 | 4.768 | 0 | 40 | JJAB | null |
CSc1cccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccco3)C2=O)c1 | ZINC000014197577 | DGZAMHMGNQNLES-KRWDZBQOSA-N | 359.407 | 2.407 | 0 | 50 | FEAA | null |
Cc1nc([C@@H](C)NC(=O)Nc2cc(S(C)(=O)=O)ccc2C)n[nH]1 | ZINC000097654163 | SROSRTZNMDVPKI-SECBINFHSA-N | 337.405 | 1.708 | 0 | 50 | EDAA | null |
COc1ccc(-c2nnc(SCC(=O)c3ccc(NC(=O)c4ccccc4)cc3)n2C)cc1 | ZINC000014095221 | RAUUEWVUEZWOPG-UHFFFAOYSA-N | 458.543 | 4.718 | 0 | 50 | JJAA | null |
Cc1cccc(Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3cc(Br)ccc32)c1 | ZINC000009287144 | UPKAWQTZNRQHMM-UHFFFAOYSA-N | 455.739 | 4.925 | 0 | 40 | JJAB | null |
COc1cc2nc(CSCCNC(=O)c3ccccc3F)[nH]c(=O)c2cc1OC | ZINC000036367184 | RKDALKUKXWSHAH-UHFFFAOYSA-N | 417.462 | 2.743 | 0 | 50 | HFAA | null |
Cc1ccc(CN(CC(=O)Nc2c(C)cccc2C)S(=O)(=O)c2ccc(Br)cc2)cc1 | ZINC000000622588 | XFHDHQAAAOCLMM-UHFFFAOYSA-N | 501.446 | 5.204 | 0 | 50 | KKAA | null |
C1=C(N2CCOCC2)CCC1 | ZINC000000391801 | VAPOFMGACKUWCI-UHFFFAOYSA-N | 153.225 | 1.386 | 0 | 50 | ADAA | null |
COc1ccccc1N1C(=O)NC(=O)[C@H](C=Nc2cccc3ccccc32)C1=O | ZINC000408530226 | DOUSKWYJMWIXNM-INIZCTEOSA-N | 387.395 | 3.45 | 30 | 40 | GGEB | null |
CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(OCC#N)c2)cc1C(C)C | ZINC000409308228 | XSTATVCQPHDPMS-UHFFFAOYSA-N | 480.568 | 5.679 | 30 | 40 | JKEB | null |
CC(=O)NC1=NN(C(C)=O)[C@H](c2ccc(OCCOc3ccc(C(C)(C)C)cc3)c(Cl)c2)S1 | ZINC000020895918 | BPFAICUNZMTCPN-QFIPXVFZSA-N | 490.025 | 5.096 | 0 | 50 | JKAA | null |
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc(F)c(F)c1 | ZINC000020495728 | PAHQSTVUAYBKIG-UHFFFAOYSA-N | 496.517 | 2.565 | 0 | 40 | JFAB | null |
O=C(CSc1ncn[nH]1)c1ccc([C@H]2CC2(Cl)Cl)cc1 | ZINC000009146202 | VLRAMIRWOXSBRA-SNVBAGLBSA-N | 328.224 | 3.441 | 0 | 50 | EGAA | null |
O=C(O)C(CC(=O)c1ccccc1)(Cc1ccccc1)C(=O)O | ZINC000001684906 | HJLLKGQASYBCEB-UHFFFAOYSA-N | 312.321 | 2.658 | 0 | 40 | DFAB | null |
COc1nn(C)cc1C(=O)NC[C@@H](OC)c1ccccc1C | ZINC000096104936 | WOLNFCPDLXXYJB-CQSZACIVSA-N | 303.362 | 1.855 | 0 | 50 | DDAA | null |
COCCc1noc([C@H]2CCCCN2C(=O)c2cccn2C)n1 | ZINC001704354569 | INPWDKFYZBIOBH-GFCCVEGCSA-N | 318.377 | 1.964 | 0 | 50 | DDAA | null |
Cn1cccc1[C@@H]1CCCN1CC(=O)NC(=O)Nc1ccc2c(c1)OCO2 | ZINC000008185688 | RJXPYNQLOOWMDU-HNNXBMFYSA-N | 370.409 | 2.239 | 0 | 50 | FEAA | null |
COc1cc(C(C)=O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1Cl | ZINC000000073814 | HXRYUSCCMFYTIU-UHFFFAOYSA-N | 349.726 | 3.679 | 5 | 50 | EHBA | null |
O=C(CC1CCN(C(=O)c2ccc3nc(-c4ccccc4)oc3c2)CC1)NCCN1CCOCC1 | ZINC000033115979 | MDOPYIMSDFLVLB-UHFFFAOYSA-N | 476.577 | 3.186 | 0 | 50 | JGAA | null |
C[C@H](NC(=S)Nc1cccc(Br)c1)c1ccc(N2CCC(C)CC2)cc1 | ZINC000225654160 | AXSNBYYFFZHSAF-INIZCTEOSA-N | 432.431 | 5.733 | 10 | 40 | IKCB | null |
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)c3ccc(F)cc3)cc2)C1 | ZINC000009587018 | OMLKZIRMEGBRCL-HZPDHXFCSA-N | 433.501 | 3.532 | 0 | 50 | IHAA | null |
CCOc1ccccc1CNc1ccc([C@H]2c3ccsc3CCN2C(=O)COC)cc1 | ZINC000019520211 | YXOGROSDBGGORB-VWLOTQADSA-N | 436.577 | 4.879 | 0 | 40 | IJAB | null |
O=C(CN1CCN(Cc2ccc(F)cc2)CC1)Nc1ccccc1Cl | ZINC000020508035 | SWSPUTPLVMXIMS-UHFFFAOYSA-N | 361.848 | 3.235 | 0 | 50 | FGAA | null |
O=C([C@H]1Cc2ccccc2S(=O)(=O)N1)N1CCC(n2cnnc2)CC1 | ZINC000216464974 | XPSKSQVTYHXYCG-CQSZACIVSA-N | 361.427 | 0.345 | 0 | 50 | FCAA | null |
CCCc1ncc(CN(C)[C@H]2CCCN(CCc3ccccc3)C2)cn1 | ZINC000022852433 | JQEORYDMNVIEMT-NRFANRHFSA-N | 352.526 | 3.568 | 0 | 50 | FHAA | null |
Fc1ccc(NC(=S)NC2(CCc3ccccc3Cl)CCCC2)cc1 | ZINC000225851763 | MFXSHEDSOASHLD-UHFFFAOYSA-N | 376.928 | 5.711 | 0 | 40 | GKAB | null |
C[C@@H]1C[C@@H](C(=O)N2CCN3C[C@H](O)C[C@H]3C2)CC(C)(C)C1 | ZINC000655296008 | KUDLAXRKMMEGNE-APIJFGDWSA-N | 294.439 | 1.726 | 0 | 50 | CDAA | null |
Cc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccccc2C)cc1 | ZINC000009576418 | FARWGVPDEUYCHB-FQEVSTJZSA-N | 445.541 | 1.473 | 0 | 50 | IDAA | null |
CC1=C(C)C(=O)O[C@@H]([C@H](C)[C@@H]2[C@H](O)C[C@@H]3[C@H]4[C@@H]5O[C@@H]5[C@@]5(O)C[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)C[C@@H](O)[C@@]5(C)[C@@H]4CC[C@]32C)C1 | ZINC000253529632 | INOKSQLHQGQUNF-IJOZVEEYSA-N | 652.778 | 0.162 | 0 | 40 | KCAB | biogenic,in-vitro |
COc1ccccc1OCCNC(=O)[C@H]1CCC[C@H]1NC(=O)c1cnc(C)cn1 | ZINC000169761933 | KLJUTTFWUXNMFF-JKSUJKDBSA-N | 398.463 | 1.887 | 0 | 50 | GDAA | null |
CSc1ccccc1NC(=O)[C@H](C)Nc1ccc(I)cc1 | ZINC000033040214 | RKJVTPDBIRXQIT-NSHDSACASA-N | 412.296 | 4.452 | 0 | 50 | HIAA | null |
CCOc1cc(-c2nnc(NC(=O)c3ccc(C)cc3)o2)cc(OCC)c1OCC | ZINC000005169564 | GMVPCOVTINBSTP-UHFFFAOYSA-N | 411.458 | 4.493 | 0 | 50 | HIAA | null |
COC(=O)[C@H](C)N1CCC2(CC1)CN(Cc1ccccc1)C[C@H](C)O2 | ZINC000952995441 | MEROEFKZMBGIRV-IRXDYDNUSA-N | 346.471 | 2.303 | 0 | 50 | EEAA | null |
C[C@H](CCO)Nc1ccc(Br)cc1C#N | ZINC000096008543 | VCRYTGLXJPNHEL-MRVPVSSYSA-N | 269.142 | 2.504 | 30 | 50 | CFEA | null |
Cn1c2nnc(COC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccccc3F)n2c2ccccc2c1=O | ZINC000008723777 | HADGFEKASLKWSF-KRWDZBQOSA-N | 485.497 | 1.617 | 0 | 40 | JDAB | null |
c1nc2ccccc2n1CN1CCN(Cn2cnc3ccccc32)CC1 | ZINC000022017160 | IPDHNRHKIJHHIR-UHFFFAOYSA-N | 346.438 | 2.619 | 0 | 50 | EFAA | null |
CCN(CC)Cc1ccc(NC(=O)C(C)(c2ccccc2)c2ccccc2)cc1 | ZINC000006949566 | HAYFUOXMKRKOSW-UHFFFAOYSA-N | 386.539 | 5.473 | 0 | 40 | GKAB | null |
COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(COc2ccccc2)cc1 | ZINC000006219907 | DAMJBWRTZNRXLH-UHFFFAOYSA-N | 421.449 | 4.322 | 0 | 50 | HIAA | null |
CSCCc1c(-c2ccccc2)ncn1CCNC(=O)c1cccnc1 | ZINC000065403841 | XFGWNGQOQZRVLL-UHFFFAOYSA-N | 366.49 | 3.281 | 0 | 50 | FGAA | null |
O=[N+]([O-])c1ccc2nc(Cl)c(/C=N/NS(=O)(=O)c3ccccc3)cc2c1 | ZINC000408727129 | DLROJWAJSAZZEA-VCHYOVAHSA-N | 390.808 | 3.109 | 30 | 40 | GGEB | null |
COc1ccccc1NC(=O)c1ccc(NC(=O)CN(C)[C@H]2CCCc3ccccc32)cc1 | ZINC000013108123 | OYVUMZPHGLILIM-DEOSSOPVSA-N | 443.547 | 4.895 | 0 | 50 | IJAA | null |
COc1ccc(-c2nc3cc(NC(=O)CSc4ccc(Cl)cc4)ccc3o2)cc1Cl | ZINC000002145154 | JWQQDHYEXZRSKM-UHFFFAOYSA-N | 459.354 | 6.541 | 0 | 50 | JKAA | null |
CC1(C)CCN(S(=O)(=O)c2cccc3cccnc32)c2ccccc21 | ZINC000096184058 | BGFLZSPEVUMNKI-UHFFFAOYSA-N | 352.459 | 4.111 | 0 | 50 | FIAA | null |
NC(=O)Cc1sc(N)nc1-c1ccc(Cl)cc1 | ZINC000040162819 | QBWQKMHVYKOIDE-UHFFFAOYSA-N | 267.741 | 2.074 | 0 | 50 | CEAA | null |
CCC(=O)N1CCC[C@@H](c2nc(CCOCc3ccccc3)no2)C1 | ZINC000581822195 | RLFZKZFUOMCHJU-MRXNPFEDSA-N | 343.427 | 2.945 | 0 | 50 | EFAA | null |
COc1ccc(-c2csc(N(Cc3ccccc3)C(=O)c3ccc(C(C)(C)C)cc3)n2)cc1 | ZINC000006075341 | SBISWVATXZQBQE-UHFFFAOYSA-N | 456.611 | 6.963 | 0 | 40 | JKAB | null |
CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2ccc(Cl)s2)c1C | ZINC000002617374 | OISPZUHMDGCSGN-UHFFFAOYSA-N | 339.8 | 3.589 | 0 | 50 | EHAA | null |
COCCNc1ccc([N+](=O)[O-])cc1C(=O)OCc1ccc(C)cc1 | ZINC000006830801 | RMFUFFAGIBGTFL-UHFFFAOYSA-N | 344.367 | 3.319 | 5 | 50 | EGBA | null |
c1ncc(CN2CCC[C@H](c3nc4ccccc4[nH]3)C2)[nH]1 | ZINC000072447198 | DDVVJUBAWBWBNL-LBPRGKRZSA-N | 281.363 | 2.666 | 0 | 50 | CFAA | null |
O=C(c1ccc(C(F)(F)F)nc1)N1CCC(Cc2n[nH]c(=O)n2-c2cccs2)CC1 | ZINC000225546297 | CPOBKQSRSJOKFI-UHFFFAOYSA-N | 437.447 | 3.131 | 0 | 50 | IGAA | null |
CCCNC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccccc1OC | ZINC000035949185 | UMVKQSXQAALHAW-JOCHJYFZSA-N | 513.664 | 3.188 | 0 | 50 | KGAA | null |
C[C@@H](NS(C)(=O)=O)C(=O)NCCc1nc(-c2ccccn2)no1 | ZINC000222250489 | ZTMYRTBOZISVQD-SECBINFHSA-N | 339.377 | -0.272 | 0 | 50 | EBAA | null |
Cc1cccc(Sc2ccc(N3CCC(C(=O)NCc4ccco4)CC3)nn2)c1 | ZINC000045921657 | CJHAGYULAJPPKC-UHFFFAOYSA-N | 408.527 | 4.062 | 0 | 50 | HIAA | null |
COc1cccc(C(=O)NC[C@H]2CC[C@H](c3n[nH]cc3-c3ccncc3)CC2)c1 | ZINC000257261328 | LGTWILYYOSNINI-SAABIXHNSA-N | 390.487 | 4.184 | 0 | 40 | GIAB | null |
COc1ccc(NC2=C(Cl)C(=O)O[C@@H]2OC(=O)c2ccccc2C)cc1 | ZINC000100799001 | GNHDTOHREACNEW-IBGZPJMESA-N | 373.792 | 3.606 | 0 | 50 | FHAA | null |
CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(Cl)cc1Cl | ZINC000222713011 | PBUPOPRMFYPUAG-VWLOTQADSA-N | 531.455 | 5.924 | 0 | 40 | KKAB | null |
CSc1ccc(Cl)c(C(=O)N2CC(=O)Nc3ccccc32)c1 | ZINC000001428929 | OOLJZHPCZARVPI-UHFFFAOYSA-N | 332.812 | 3.661 | 0 | 50 | EHAA | null |
CCOc1cc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCc1cccc(Cl)c1 | ZINC000408876659 | MZBKVVWXSNYNPA-UHFFFAOYSA-N | 587.459 | 7.555 | 10 | 40 | KKCB | null |
COc1cc(/C=C(\Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)O)ccc1OCc1cccc(C(=O)O)c1 | ZINC000408635309 | YZRATVICRDMFEN-XKZIYDEJSA-N | 537.981 | 5.629 | 0 | 40 | KKAB | null |
COCCN1CC(=O)N[C@H]2CN(Cc3nc(C(C)C)no3)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O | ZINC000952864878 | QNCMFPFTXFFDEI-LSYYVWMOSA-N | 607.708 | 3.301 | 0 | 50 | KGAA | null |
Cc1cc(C)c(NC(=O)CSc2nnc(CSc3nc(C)cc(C)n3)o2)c(C)c1 | ZINC000000925078 | WPNUNLNHOWYDLC-UHFFFAOYSA-N | 429.571 | 4.425 | 0 | 50 | IIAA | null |
CCN1C(=O)CC[C@@]12CCCN(Cc1ccsc1)CC2 | ZINC000096047492 | HHVWFDKPJWHANS-MRXNPFEDSA-N | 292.448 | 3.115 | 0 | 40 | CGAB | null |
CCCc1cc(C(=O)N[C@@H](CCSC)c2nc3ccccc3[nH]2)no1 | ZINC000082114883 | ZVHXFQZYURHYLA-HNNXBMFYSA-N | 358.467 | 3.728 | 0 | 50 | FHAA | null |
CC(C)CNC(=O)Cc1ccc(N(Cc2ccccc2)C(=O)C2CC2)cc1 | ZINC000034679836 | MRVWJWJCBOXJAY-UHFFFAOYSA-N | 364.489 | 3.945 | 0 | 50 | FHAA | null |
COc1cc2cc(CN(Cc3cccs3)C(=O)NCc3ccccc3)c(=O)[nH]c2cc1OC | ZINC000001335704 | IWWBOMMAVBWQSC-UHFFFAOYSA-N | 463.559 | 4.519 | 0 | 40 | JJAB | null |
Cc1ccccc1SCC(=O)OCC(=O)Nc1cccc(C#N)c1 | ZINC000004415601 | IXSAJQZLBCEFPX-UHFFFAOYSA-N | 340.404 | 3.141 | 30 | 50 | EGEA | null |
CCCCc1nc2c3ccccc3n([C@@H](C)C(=O)c3ccc(C)c(C)c3)c(=O)n2n1 | ZINC000035510901 | GKULVJOGNSCNFO-KRWDZBQOSA-N | 402.498 | 4.448 | 0 | 50 | HIAA | null |
O=C(CCCN1CCCC1=O)N1CC[C@]2(C1)CCCN(CC1CCCCC1)C2 | ZINC000067872840 | TWBABAXMUPTBIZ-HSZRJFAPSA-N | 389.584 | 3.284 | 0 | 50 | GGAA | null |
Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)Nc1cc(C)ccc1F | ZINC000097940871 | KXGFPJJNSXDUMC-UHFFFAOYSA-N | 432.477 | 3.462 | 0 | 50 | IGAA | null |
CCOc1ccc(S(=O)(=O)N(C)Cc2cnn(-c3ccccc3)c2)cc1 | ZINC000030502093 | DEDOFBQRFOPAKA-UHFFFAOYSA-N | 371.462 | 3.092 | 0 | 50 | FGAA | null |
CCC[C@H](O)c1nc2ccccc2n1CCOc1ccc(C)cc1 | ZINC000011692495 | YLIYGVKRAJATFU-IBGZPJMESA-N | 324.424 | 4.257 | 0 | 50 | DIAA | null |
CCS(=O)(=O)N1Cc2ccnn2C[C@@H](c2nc(C)no2)C1 | ZINC000096188875 | VSFRAFUBBFJROC-JTQLQIEISA-N | 311.367 | 0.524 | 0 | 40 | DCAB | null |
Cc1cc([C@H]2CCCCN2C(=O)CCC(=O)c2ccc(F)cc2)no1 | ZINC000223677288 | FSHJTBFNHPOUFJ-QGZVFWFLSA-N | 344.386 | 3.839 | 0 | 50 | EHAA | null |
O=C1C=C[C@]2(CCO2)[C@H]2[C@H]3C=C[C@@H]([C@@H]12)C31CC1 | ZINC000071786834 | NMHWFTDRCAMBNG-BOWTYGHESA-N | 228.291 | 2.113 | 30 | 50 | BEEA | null |
C[C@@H]1CCCN(CCCNC(=O)c2ccc(/C=C3/Sc4ccccc4N(Cc4cccc(Cl)c4)C3=O)cc2)C1 | ZINC000102668322 | HBTWTKDQQNYNFH-PDSZHRMOSA-N | 560.163 | 6.872 | 0 | 50 | KKAA | null |
CCn1ncc(CN2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2cccc(Cl)c2)c1C | ZINC000072376645 | NOUSDTGPGZYFKY-JOCHJYFZSA-N | 439.007 | 5.115 | 0 | 40 | IKAB | null |
CC(C)[C@H]1Cc2c(sc3c2c(=O)n(CCc2ccccc2)c2nnc(SCC(=O)N[C@@H](C)CCc4ccccc4)n23)CO1 | ZINC000101806834 | JNWTXHPKVKHROG-BKMJKUGQSA-N | 615.825 | 5.675 | 0 | 50 | KKAA | null |
Cc1cc(S(=O)(=O)NCCCN2CCC[C@@H](C)C2)ccc1F | ZINC000225609171 | NCKFVOZWAJNQIU-CYBMUJFWSA-N | 328.453 | 2.534 | 0 | 40 | EFAB | null |
Cc1ccc(S(=O)(=O)Cc2nnnn2-c2cccc(C(F)(F)F)c2)cc1 | ZINC000006760274 | HIZMZNCIJKXGIJ-UHFFFAOYSA-N | 382.367 | 2.963 | 0 | 50 | GFAA | null |
Cc1cccc(COc2c(Cl)cc(/C=C3\C(=O)NC(=O)N(c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)C3=O)cc2Cl)c1 | ZINC000408955150 | SVKSEUSXVQRYLS-XODNFHPESA-N | 615.557 | 8.015 | 10 | 40 | KKCB | null |
CN(C)C(=O)[C@@H]1C[C@H]1c1cccc(Br)c1 | ZINC000058368232 | RYZPAYODSQEMDQ-WDEREUQCSA-N | 268.154 | 2.641 | 0 | 50 | CFAA | null |
CC(C)CC(=O)NC(NC(=O)CC(C)C)c1ccc(Br)cc1 | ZINC000002951903 | YBXSOVVRXURRQD-UHFFFAOYSA-N | 369.303 | 3.772 | 0 | 50 | FHAA | null |
Cc1cccc([N+](=O)[O-])c1C(=O)N[C@@H](C)c1ccc(-c2ccccc2)cc1 | ZINC000253418218 | HXFWNQZFRHASMF-INIZCTEOSA-N | 360.413 | 5.061 | 5 | 50 | FKBA | null |
CC(C)CN1CCN(C(=O)C2(c3ccccc3)CCN(C)CC2)C[C@@H]1CCO | ZINC000952868926 | CDAFAYXWWWGPFP-NRFANRHFSA-N | 387.568 | 2.201 | 0 | 50 | GEAA | null |
COCCCNC(=O)c1cnc(-c2ccccc2)[nH]c1=O | ZINC000019937184 | AEJNHVKLLHBPKI-UHFFFAOYSA-N | 287.319 | 1.203 | 0 | 40 | CDAB | null |
CCCCNCc1cc(C)nn1CCC | ZINC000256049823 | BQDAPVOPIZSZLB-UHFFFAOYSA-N | 209.337 | 2.491 | 0 | 40 | BEAB | null |
CCCCNc1c([N+](=O)[O-])cc(C(N)=O)cc1[N+](=O)[O-] | ZINC000026509020 | OZSQWEMUTXLPBF-UHFFFAOYSA-N | 282.256 | 1.814 | 5 | 40 | CDBB | null |
COc1cccc(N(C)C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)c1 | ZINC000226005045 | CMCZRLOIZHJNJV-UHFFFAOYSA-N | 503.418 | 4.312 | 0 | 40 | KIAB | null |
CCSCCN(CC)Cc1ccccc1C | ZINC000095960394 | HGGIKCYNGIFUCL-UHFFFAOYSA-N | 237.412 | 3.57 | 0 | 50 | BHAA | null |
C[C@H](NC(=O)N[C@@H]1CCc2ccccc21)c1nc(-c2ccc(F)cc2)no1 | ZINC000084667750 | SPMXPIPZFALCIK-YVEFUNNKSA-N | 366.396 | 3.923 | 0 | 50 | FHAA | null |
COc1ccc(-n2nnnc2SCC(=O)Nc2ccc(C(C)C)cc2)cc1 | ZINC000002885180 | NOPNAIXNWBPWQT-UHFFFAOYSA-N | 383.477 | 3.525 | 0 | 50 | GHAA | null |
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