inchikey stringlengths 27 27 | name stringlengths 8 41 | smiles stringlengths 1 248 | source stringclasses 6
values | docked bool 1
class | batch stringclasses 16
values | S_occupancy float64 0 1 | S_portal float64 0 0.2 | S_accessibility float64 0 0.22 | S_orientation float64 0 1 |
|---|---|---|---|---|---|---|---|---|---|
AHROBIIWPOKGJO-UHFFFAOYSA-N | AHROBIIWPOKGJO | CC1CCC12CCC2 | qm9 | true | batch8 | 0.953303 | 0 | 0 | 0 |
AHTQPOGWCCTNPO-UHFFFAOYSA-N | AHTQPOGWCCTNPO | CC(C)C1C2CCC1C2 | qm9 | true | batch8 | 1 | 0 | 0 | 0 |
AHVMQUGGVPIVMC-UHFFFAOYSA-N | AHVMQUGGVPIVMC | CC1C=CCCCC=C1 | qm9 | true | batch8 | 1 | 0 | 0 | 0 |
AIBRSQPCCIXKIF-UHFFFAOYSA-N | AIBRSQPCCIXKIF | O=C1CCNc2cc3ccccc3cc21 | geom_drugs | true | batch8 | 0.96704 | 0 | 0 | 0.649777 |
AIIJMPPVCKMQMT-UHFFFAOYSA-N | AIIJMPPVCKMQMT | CC1CC(C)C12CCC2 | qm9 | true | batch8 | 1 | 0 | 0 | 0.438901 |
AIQFDSPVBUOARZ-UHFFFAOYSA-N | AIQFDSPVBUOARZ | C1=CC2(CC2)C2CCC12 | qm9 | true | batch8 | 0.975177 | 0 | 0 | 0.961522 |
AIQWBWIOKNNPDA-UHFFFAOYSA-N | AIQWBWIOKNNPDA | CCC1CC2CC(C1)C2 | qm9 | true | batch8 | 1 | 0 | 0 | 0.905641 |
AIVGIEVIIZGAGH-UHFFFAOYSA-N | AIVGIEVIIZGAGH | CC1C=CC2(C)CC12C | qm9 | true | batch8 | 1 | 0 | 0 | 0.091721 |
AJHQZLNWKRVHCZ-UHFFFAOYSA-N | AJHQZLNWKRVHCZ | CC1C=CC(C)(C)C1O | qm9 | true | batch8 | 0.927359 | 0 | 0 | 0 |
AJROJTARXSATEB-UHFFFAOYSA-N | AJROJTARXSATEB | COc1cc(N)c(Cl)cc1Cl | geom_drugs | true | batch8 | 0.733609 | 0 | 0 | 0.423221 |
AKBINPMVEAZZHV-UHFFFAOYSA-N | AKBINPMVEAZZHV | CC1=CC=CC2CC2C1 | qm9 | true | batch8 | 0.975177 | 0 | 0 | 0 |
AKFNXHZRTBBELN-UHFFFAOYSA-N | AKFNXHZRTBBELN | Cc1ccc(C)c(-n2cc[nH]c2=S)c1 | geom_drugs | true | batch8 | 0.919222 | 0 | 0 | 0 |
AKHMHYGTZRJYBS-UHFFFAOYSA-N | AKHMHYGTZRJYBS | C1CCC2CC2CC1 | qm9 | true | batch8 | 0.953303 | 0 | 0 | 0 |
AKIYFMCSWFMLQL-UHFFFAOYSA-N | AKIYFMCSWFMLQL | CCC1CC2CC1(C)C2 | qm9 | true | batch8 | 1 | 0 | 0 | 0.059604 |
AKJULEWDXPGZDV-UHFFFAOYSA-N | AKJULEWDXPGZDV | CC1(C)CC12CC=CC2 | qm9 | true | batch8 | 1 | 0 | 0 | 0.456886 |
AKMPYCFDXLJQJS-UHFFFAOYSA-N | AKMPYCFDXLJQJS | CC1CCC(C)C1(C)O | qm9 | true | batch8 | 0.979246 | 0 | 0 | 0.120009 |
AKPWHGBCJISNKZ-UHFFFAOYSA-N | AKPWHGBCJISNKZ | Cc1cc(C)c2sc(N)nc2c1 | geom_drugs | true | batch8 | 0.871403 | 0 | 0 | 0.624767 |
AKSMKVCRFAOHBB-UHFFFAOYSA-N | AKSMKVCRFAOHBB | CC1CC12C(C)N1CC12 | qm9 | true | batch8 | 0.927359 | 0.094712 | 0.192607 | 0 |
AKSNONWUNZLMCO-UHFFFAOYSA-N | AKSNONWUNZLMCO | CC1(C)C2C3CCC2C31 | qm9 | true | batch8 | 1 | 0 | 0 | 0.806504 |
AKYULVZHLSZWBI-UHFFFAOYSA-N | AKYULVZHLSZWBI | CC1=C2CCC2CCC1 | qm9 | true | batch8 | 1 | 0 | 0 | 0.913065 |
ALDZZQGZBUBGPZ-UHFFFAOYSA-N | ALDZZQGZBUBGPZ | CC(C)(C1CC1)C1CC1 | qm9 | true | batch8 | 1 | 0 | 0 | 0.86161 |
ALKCXZBQLSLGPS-UHFFFAOYSA-N | ALKCXZBQLSLGPS | CCC12CC=CC1CC2 | qm9 | true | batch8 | 1 | 0 | 0 | 0.102874 |
ALMJFLMWPSDHJW-UHFFFAOYSA-N | ALMJFLMWPSDHJW | CCC12CCC(C)(C1)C2 | qm9 | true | batch8 | 1 | 0 | 0 | 0.853839 |
ALNIXIYCUZTADL-UHFFFAOYSA-N | ALNIXIYCUZTADL | CCC1C2(C)CC1(C)C2 | qm9 | true | batch8 | 1 | 0 | 0 | 0.926241 |
ALPRXCPXIOIWSS-KPKJPENVSA-N | ALPRXCPXIOIWSS | Cc1c(/C=N/O)c2ccccc2n1C | geom_drugs | true | batch8 | 0.719811 | 0.001307 | 0.142917 | 0 |
AMDCAQYRNQPJBK-UHFFFAOYSA-N | AMDCAQYRNQPJBK | C1CC2CC1C1CC2C1 | qm9 | true | batch8 | 1 | 0 | 0 | 0.594881 |
AMLSCRUGIJIDNO-UHFFFAOYSA-N | AMLSCRUGIJIDNO | OC1CCC2CC(C1)C2 | qm9 | true | batch8 | 0.927359 | 0 | 0 | 0.942798 |
AMNQBHJQBJFVIK-UHFFFAOYSA-N | AMNQBHJQBJFVIK | CC(C)C1(C)C(C)C1C | qm9 | true | batch8 | 1 | 0 | 0 | 0.454906 |
AMOHYWCQBIDHMB-UHFFFAOYSA-N | AMOHYWCQBIDHMB | CCC1C=CC2(C)CC12 | qm9 | true | batch8 | 1 | 0 | 0 | 0.625698 |
AMRCIJIPTUHJLI-UHFFFAOYSA-N | AMRCIJIPTUHJLI | C1CC2CC3(C2)CC3C1 | qm9 | true | batch8 | 1 | 0 | 0 | 0 |
ANDUSSGPWMSYJP-UHFFFAOYSA-N | ANDUSSGPWMSYJP | CCC1C2CC1C2(C)C | qm9 | true | batch8 | 1 | 0 | 0 | 0.026031 |
ANJTVLIZGCUXLD-UHFFFAOYSA-N | ANJTVLIZGCUXLD | O=c1cccc2n1CC1CNCC2C1 | geom_drugs | true | batch8 | 1 | 0.145175 | 0.155409 | 0.527804 |
ANMZFHANGRRRHB-UHFFFAOYSA-N | ANMZFHANGRRRHB | C1=CC23CCC2C(C1)C3 | qm9 | true | batch8 | 0.975177 | 0 | 0 | 0.394952 |
ANSALKYASJDPLM-UHFFFAOYSA-N | ANSALKYASJDPLM | C#CC1=C(C)C2CC2C1 | qm9 | true | batch8 | 0.92329 | 0 | 0 | 0.972886 |
AOBMZSCETVDWRJ-UHFFFAOYSA-N | AOBMZSCETVDWRJ | CC1C(C2(C)CC2)N1C | qm9 | true | batch8 | 0.953303 | 0.12942 | 0.131003 | 0.310254 |
AOCFYLGZVCPZML-UHFFFAOYSA-N | AOCFYLGZVCPZML | S=c1[nH]ccn1Cc1ccccc1 | geom_drugs | true | batch8 | 0.971109 | 0 | 0 | 0 |
AOIYTIDHFMNVOO-UHFFFAOYSA-N | AOIYTIDHFMNVOO | C1=C2CCCC2CCC1 | qm9 | true | batch8 | 1 | 0 | 0 | 0.744475 |
APLVPBUBDFWWAD-UHFFFAOYSA-N | APLVPBUBDFWWAD | Cc1cc(=O)[nH]c2ccccc12 | geom_drugs | true | batch8 | 0.693868 | 0 | 0 | 0.679109 |
APTDWHWHMIIOLV-UHFFFAOYSA-N | APTDWHWHMIIOLV | Cc1[nH]c2c(ccc3cccnc32)c1C | geom_drugs | true | batch8 | 1 | 0 | 0 | 0.55907 |
APVGDPSJTZERQC-UHFFFAOYSA-N | APVGDPSJTZERQC | C#CC1(CC)CCCC1 | qm9 | true | batch8 | 1 | 0 | 0 | 0.401411 |
APZIFAWLPFRFJD-UHFFFAOYSA-N | APZIFAWLPFRFJD | CCC12C(C)CC1C2C | qm9 | true | batch8 | 1 | 0 | 0 | 0.922378 |
AQMSTFSQZSPTRG-UHFFFAOYSA-N | AQMSTFSQZSPTRG | CC1C2C=CCCC12C | qm9 | true | batch8 | 1 | 0 | 0 | 0.906839 |
AQPYUQKKKCLZAT-RMKNXTFCSA-N | AQPYUQKKKCLZAT | CC(=O)/C=C1/C(=O)Nc2ccccc21 | geom_drugs | true | batch8 | 0.693868 | 0 | 0 | 0.602704 |
AQUIGQCQYGDETJ-UHFFFAOYSA-N | AQUIGQCQYGDETJ | CC12C=CCC(CC1)C2 | qm9 | true | batch8 | 1 | 0 | 0 | 0.640976 |
AQWCHSYEHJCCNU-UHFFFAOYSA-N | AQWCHSYEHJCCNU | S=C1CSc2ccccc2N1 | geom_drugs | true | batch8 | 0.745755 | 0 | 0 | 0.129729 |
AROHGEDFALEQQV-UHFFFAOYSA-N | AROHGEDFALEQQV | C1CC2C3CC4C1C2C43 | qm9 | true | batch8 | 0.975177 | 0 | 0 | 0.532444 |
ARPLCPKLKKZAKJ-UHFFFAOYSA-N | ARPLCPKLKKZAKJ | CCC1=C(CC)CCC1 | qm9 | true | batch8 | 1 | 0 | 0 | 0.774639 |
ARVVACSRKGLZFL-UHFFFAOYSA-N | ARVVACSRKGLZFL | CC1=CCC(C)(C)C1O | qm9 | true | batch8 | 0.927359 | 0 | 0 | 0 |
ARWOOWBJJKVYOV-UHFFFAOYSA-N | ARWOOWBJJKVYOV | CCC(C)C(C)(C)CC | qm9 | true | batch8 | 1 | 0 | 0 | 0.898841 |
ASFACGIBGAEFHS-UHFFFAOYSA-N | ASFACGIBGAEFHS | Fc1ccccc1-c1nc2ccccc2[nH]1 | geom_drugs | true | batch8 | 0.965824 | 0 | 0 | 0 |
ASGHNSYRMFQMFU-JLHYYAGUSA-N | ASGHNSYRMFQMFU | Cn1c2c(c3ccccc31)CC/C2=N\O | geom_drugs | true | batch8 | 1 | 0.171504 | 0.182649 | 0.42887 |
ASKMFCCNLAXDCK-UHFFFAOYSA-N | ASKMFCCNLAXDCK | CC1(C)C=CCC=CC1 | qm9 | true | batch8 | 1 | 0 | 0 | 0.959006 |
ASLNFQRDVIVWJE-UHFFFAOYSA-N | ASLNFQRDVIVWJE | C1=C2CC3CC23CCC1 | qm9 | true | batch8 | 0.975177 | 0 | 0 | 0.322857 |
ASLRNQBBLPDZET-UHFFFAOYSA-N | ASLRNQBBLPDZET | CC1CCC=CCC1 | qm9 | true | batch8 | 0.953303 | 0 | 0 | 0.038949 |
ASNSQRHVUQSZDW-UHFFFAOYSA-N | ASNSQRHVUQSZDW | CC1CCC12CCCC2 | qm9 | true | batch8 | 1 | 0 | 0 | 0.957413 |
ASSLUMQTACUNRJ-UHFFFAOYSA-N | ASSLUMQTACUNRJ | CN1C2C3(C)CC2(C)C13 | qm9 | true | batch8 | 0.927359 | 0.137431 | 0.149712 | 0.694135 |
ASSWYUFZWAYGHL-UHFFFAOYSA-N | ASSWYUFZWAYGHL | C1=CC2(CC2)CC12CC2 | qm9 | true | batch8 | 0.975177 | 0 | 0 | 0.674273 |
ASTNDTDOVHJSQF-UHFFFAOYSA-N | ASTNDTDOVHJSQF | C1=CC2CCC3C(C1)C23 | qm9 | true | batch8 | 0.975177 | 0 | 0 | 0.374967 |
ATAJVFBUUIBIEO-UHFFFAOYSA-N | ATAJVFBUUIBIEO | Oc1ccc(Cl)c2c1CCC2 | geom_drugs | true | batch8 | 0.598231 | 0 | 0 | 0.466486 |
ATEHABXMSHODBN-UHFFFAOYSA-N | ATEHABXMSHODBN | CC12CCC1C1CC1C2 | qm9 | true | batch8 | 1 | 0 | 0 | 0 |
ATFIUEQKSVGHPD-UHFFFAOYSA-N | ATFIUEQKSVGHPD | S=c1nc(C2CC2)[nH]c2ccccc12 | geom_drugs | true | batch8 | 0.498526 | 0 | 0 | 0.312165 |
ATHFRWHXSMHXQR-UHFFFAOYSA-N | ATHFRWHXSMHXQR | CC1CC1C1(C)CN1C | qm9 | true | batch8 | 0.979246 | 0.043681 | 0.156541 | 0 |
ATIBSKGGHCJTDO-UHFFFAOYSA-N | ATIBSKGGHCJTDO | CC1(C)C2CC2N2CC21 | qm9 | true | batch8 | 0.927359 | 0.049033 | 0.175064 | 0.080833 |
ATMWZYDBZNIBRS-UHFFFAOYSA-N | ATMWZYDBZNIBRS | CC1C2C3CC(C3)C12C | qm9 | true | batch8 | 1 | 0 | 0 | 0.879888 |
ATYKUVHVHAASTQ-UHFFFAOYSA-N | ATYKUVHVHAASTQ | C#CC1CC=CC(C)C1 | qm9 | true | batch8 | 0.949234 | 0 | 0 | 0.671152 |
AUFRVMKIIXYWPA-UHFFFAOYSA-N | AUFRVMKIIXYWPA | CC(C)(C)CC1CCC1 | qm9 | true | batch8 | 1 | 0 | 0 | 0 |
AUFSOOYCQYDGES-UHFFFAOYSA-O | AUFSOOYCQYDGES | C[NH2+]CC(C)c1ccccc1 | geom_drugs | true | batch8 | 0.975177 | 0.132411 | 0.141044 | 0.684126 |
AUHZEENZYGFFBQ-UHFFFAOYSA-N | AUHZEENZYGFFBQ | Cc1cc(C)cc(C)c1 | qm9 | true | batch8 | 0.975177 | 0 | 0 | 0 |
AUKVIBNBLXQNIZ-UHFFFAOYSA-N | AUKVIBNBLXQNIZ | CCCC(C)CC(C)C | qm9 | true | batch8 | 1 | 0 | 0 | 0.959293 |
AUSSUFHTOZTLPH-UHFFFAOYSA-N | AUSSUFHTOZTLPH | CC(C)C(C)C1CCC1 | qm9 | true | batch8 | 1 | 0 | 0 | 0.41462 |
AUVQRKAJZMGSSC-UHFFFAOYSA-N | AUVQRKAJZMGSSC | CC1=CC(C)C=CCC1 | qm9 | true | batch8 | 1 | 0 | 0 | 0 |
AUXJXDBMXFYSNE-UHFFFAOYSA-N | AUXJXDBMXFYSNE | CC12C=C3CCC3C1C2 | qm9 | true | batch8 | 0.975177 | 0 | 0 | 0 |
AVAFPGVHBYCCLZ-UHFFFAOYSA-N | AVAFPGVHBYCCLZ | CC1C2(C)CC3C2C31C | qm9 | true | batch8 | 1 | 0 | 0 | 0.504163 |
AVBGIJNNMIBMQG-UHFFFAOYSA-N | AVBGIJNNMIBMQG | CC1CC(C)C(C)(C)C1 | qm9 | true | batch8 | 1 | 0 | 0 | 0 |
AVDNKCPSRLDWQK-UHFFFAOYSA-N | AVDNKCPSRLDWQK | CC(C)C12CC(C1)C2C | qm9 | true | batch8 | 1 | 0 | 0 | 0.755631 |
AVGYYWUTXIKOJZ-UHFFFAOYSA-N | AVGYYWUTXIKOJZ | CCC1=CCC(C)CC1 | qm9 | true | batch8 | 1 | 0 | 0 | 0.896779 |
AVOUEIYRWWPNLI-UHFFFAOYSA-N | AVOUEIYRWWPNLI | CC1=C2CC(C)C2CC1 | qm9 | true | batch8 | 1 | 0 | 0 | 0.562576 |
AWEQCGUKSZAOME-UHFFFAOYSA-N | AWEQCGUKSZAOME | C#CC1CCC2CC12C | qm9 | true | batch8 | 0.975177 | 0 | 0 | 0.678542 |
AWMYYAACRSJYFU-UHFFFAOYSA-N | AWMYYAACRSJYFU | C#CC1=CC(C)C(C)C1 | qm9 | true | batch8 | 0.975177 | 0 | 0 | 0.513399 |
AWURXEXTSBUSQH-UHFFFAOYSA-N | AWURXEXTSBUSQH | CNc1cccccc1=S | geom_drugs | true | batch8 | 0.797642 | 0 | 0 | 0.092702 |
AXAXMIPDTWLLTN-UHFFFAOYSA-N | AXAXMIPDTWLLTN | CCC1CC1(CC)CC | qm9 | true | batch8 | 1 | 0 | 0 | 0.881804 |
AXDBTVABYAFCBY-UHFFFAOYSA-N | AXDBTVABYAFCBY | CC1CC2(CC2)C1C | qm9 | true | batch8 | 0.953303 | 0 | 0 | 0.303618 |
AXFFGFUJXMRYTL-UHFFFAOYSA-N | AXFFGFUJXMRYTL | CC1=CCC2=CCCC12 | qm9 | true | batch8 | 0.975177 | 0 | 0 | 0 |
AXHJLAUEWRMZKR-UHFFFAOYSA-N | AXHJLAUEWRMZKR | C1CC2CC3CCC23C1 | qm9 | true | batch8 | 1 | 0 | 0 | 0.670383 |
AXINNNJHLJWMTC-UHFFFAOYSA-N | AXINNNJHLJWMTC | CC(C)C(O)C(C)(C)C | qm9 | true | batch8 | 1 | 0 | 0 | 0 |
AXKAIBQIFBAAMK-UHFFFAOYSA-N | AXKAIBQIFBAAMK | CC1=CCCCC1C | qm9 | true | batch8 | 0.953303 | 0 | 0 | 0.833025 |
AXLSJMWTPFUVLG-UHFFFAOYSA-N | AXLSJMWTPFUVLG | CC1CC=CC2CC1C2 | qm9 | true | batch8 | 1 | 0 | 0 | 0.666868 |
AXTLMVNUCPBUKE-UHFFFAOYSA-N | AXTLMVNUCPBUKE | CC1CCC2(C1)CC2C | qm9 | true | batch8 | 1 | 0 | 0 | 0.795581 |
AYEAFVYDMRIZBC-UHFFFAOYSA-N | AYEAFVYDMRIZBC | CC#CC1C(C)C2CC12 | qm9 | true | batch8 | 0.975177 | 0 | 0 | 0.821511 |
AYMKUEDFIFVVBE-UHFFFAOYSA-N | AYMKUEDFIFVVBE | CC(C)C12CC=CC1C2 | qm9 | true | batch8 | 1 | 0 | 0 | 0.237617 |
AYVVUSAGYRWTRL-UHFFFAOYSA-N | AYVVUSAGYRWTRL | CC1(C2CC2)CC=CC1 | qm9 | true | batch8 | 1 | 0 | 0 | 0.722628 |
AZHUDLUHICHLKT-UHFFFAOYSA-N | AZHUDLUHICHLKT | CC1CC2(C)CC2(C)C1 | qm9 | true | batch8 | 1 | 0 | 0 | 0.704254 |
AZKJQAAPLCHHIA-UHFFFAOYSA-N | AZKJQAAPLCHHIA | CCC1C2C(C)CC12C | qm9 | true | batch8 | 1 | 0 | 0 | 0.273121 |
AZMYCWBZCYRXDZ-UHFFFAOYSA-N | AZMYCWBZCYRXDZ | C#CCC1(C)CC1(C)C | qm9 | true | batch8 | 1 | 0 | 0 | 0.291457 |
AZZPODOJCOXLKK-UHFFFAOYSA-N | AZZPODOJCOXLKK | CC1CC=C2CC=CC21 | qm9 | true | batch8 | 0.975177 | 0 | 0 | 0.902005 |
BABRSQJRWZLVBL-UHFFFAOYSA-N | BABRSQJRWZLVBL | C#CC1CC2(C)CC12C | qm9 | true | batch8 | 0.975177 | 0 | 0 | 0.530156 |
BADQFZGCKGIBOF-UHFFFAOYSA-N | BADQFZGCKGIBOF | CC1=C(C)C2C(C)C2C1 | qm9 | true | batch8 | 1 | 0 | 0 | 0.877955 |
BAIZJWPXYZQHES-UHFFFAOYSA-N | BAIZJWPXYZQHES | CC1C2CC13C=CCC23 | qm9 | true | batch8 | 0.975177 | 0 | 0 | 0.814503 |
BAJXSOPJEDGRCA-UHFFFAOYSA-N | BAJXSOPJEDGRCA | CC1=CC2C3CCC1C23 | qm9 | true | batch8 | 0.975177 | 0 | 0 | 0.936932 |
BALMGFJTWKIVLD-UHFFFAOYSA-N | BALMGFJTWKIVLD | CC1CCCCC(O)C1 | qm9 | true | batch8 | 0.979246 | 0 | 0 | 0.140251 |
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