inchikey stringlengths 27 27 | name stringlengths 8 41 | smiles stringlengths 16 156 | source stringclasses 2
values | docked bool 1
class | batch stringclasses 12
values | S_occupancy float64 0 1 | S_portal float64 0 0.2 | S_accessibility float64 0 0.22 | S_orientation float64 0 1 |
|---|---|---|---|---|---|---|---|---|---|
BNAIDYBVJVKVHN-UHFFFAOYSA-N | BNAIDYBVJVKVHN | Cc1cccc(NC(=S)NCCc2ccccc2)n1 | geom_drugs | true | batch7 | 0.671993 | 0 | 0 | 0 |
BNCOSJBYOFDSSY-UHFFFAOYSA-N | BNCOSJBYOFDSSY | Cc1ccc(NC(=S)N2CCCN(Cc3ccc(F)cc3)C2)c(C)c1 | geom_drugs | true | batch7 | 1 | 0.09001 | 0.141227 | 0.418319 |
BNGGVBYWMGVDKV-UHFFFAOYSA-N | BNGGVBYWMGVDKV | CCn1c(NC(=O)C(C)C)c2ccccc2nc1=O | geom_drugs | true | batch7 | 0.749823 | 0.0003 | 0.04582 | 0.239231 |
BNNNWXDVDJMGKH-UHFFFAOYSA-N | BNNNWXDVDJMGKH | Cc1ccccc1OC(C)C(=O)Nc1cccnc1 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.48569 |
BNOIOQXAEDMXOI-UHFFFAOYSA-O | BNOIOQXAEDMXOI | Cc1cc(C)c2sc(N(CC[NH+](C)C)C(=O)c3c(F)cccc3F)nc2c1 | geom_drugs | true | batch7 | 0.971109 | 0.000661 | 0.132793 | 0 |
BNRFXWSJKVJVOF-UHFFFAOYSA-N | BNRFXWSJKVJVOF | O=C(CC(=O)c1ccccc1)Nc1ccccc1C(F)(F)F | geom_drugs | true | batch7 | 1 | 0.009808 | 0.011518 | 0.876632 |
BNRLEJDVPSLXNY-UHFFFAOYSA-N | BNRLEJDVPSLXNY | COc1ccc(S(=O)(=O)Nc2cccc(F)c2)cc1C | geom_drugs | true | batch7 | 0.597015 | 0 | 0 | 0.436405 |
BNTNXJBENZAGBR-VGOFMYFVSA-N | BNTNXJBENZAGBR | COC(=O)N/N=C(\C)c1ccc(OC(F)F)cc1 | geom_drugs | true | batch7 | 0.546344 | 0.02093 | 0.024743 | 0.538158 |
BNUZZYCUNSGQCG-UHFFFAOYSA-N | BNUZZYCUNSGQCG | O=C(NNC(=O)c1ccccc1F)c1cccc(Cl)c1 | geom_drugs | true | batch7 | 0.844244 | 0 | 0 | 0 |
BODKIUXYWMOLCS-UHFFFAOYSA-N | BODKIUXYWMOLCS | Cc1nnc(SCCc2ccccc2)[nH]c1=O | geom_drugs | true | batch7 | 1 | 0.056264 | 0.175162 | 0 |
BOKSTEVBDOXAQL-UHFFFAOYSA-O | BOKSTEVBDOXAQL | O=C(CC[NH+]1CCCC1)Nc1ccc(Br)cc1 | geom_drugs | true | batch7 | 1 | 0.068158 | 0.156526 | 0 |
BOLLCEWTPUWGGF-UHFFFAOYSA-N | BOLLCEWTPUWGGF | COc1ccccc1NC(=S)N1CCn2cccc2C1c1cccnc1 | geom_drugs | true | batch7 | 0.771698 | 0 | 0 | 0 |
BOLOBYUMAPYVRC-UHFFFAOYSA-N | BOLOBYUMAPYVRC | CCNC(=S)Nc1ccc(N2CCCCC2)cc1 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.722899 |
BOPKXLLUZSPQTQ-UHFFFAOYSA-N | BOPKXLLUZSPQTQ | O=C(Nc1ccccc1F)c1ccc([N+](=O)[O-])s1 | geom_drugs | true | batch7 | 0.991767 | 0.029592 | 0.062471 | 0.338229 |
BOSUEWCVNFFBGV-VAWYXSNFSA-N | BOSUEWCVNFFBGV | O=C(/C=C/c1ccccc1)NCCc1ccccc1 | geom_drugs | true | batch7 | 0.919222 | 0 | 0 | 0.255471 |
BOVLTZKDXYNXHY-UHFFFAOYSA-N | BOVLTZKDXYNXHY | COc1ccc(CNC(=O)c2cccnc2)cc1 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.72585 |
BOXUNRJUJOQKBW-UHFFFAOYSA-N | BOXUNRJUJOQKBW | O=C(Nc1ccc2c(c1)C(=O)OC2)c1ccc(Cl)cc1 | geom_drugs | true | batch7 | 0.719811 | 0.022646 | 0.047576 | 0 |
BPGIFUVAJFBCRK-UHFFFAOYSA-N | BPGIFUVAJFBCRK | Cc1ccc2cc(C)c(N3CCN(c4ccc(F)cc4)CC3)nc2c1 | geom_drugs | true | batch7 | 1 | 0.025302 | 0.133176 | 0 |
BPGSZOAGSRWDLA-UHFFFAOYSA-N | BPGSZOAGSRWDLA | CCCCn1ccc(O)c(Cc2ccc(F)cc2)c1=O | geom_drugs | true | batch7 | 1 | 0 | 0 | 0 |
BPHUVPJEWMUIOT-UHFFFAOYSA-N | BPHUVPJEWMUIOT | Cc1sc(NC(=O)c2ccccc2F)c(CN2CCCCC2)c1C | geom_drugs | true | batch7 | 0.918006 | 0.009678 | 0.109764 | 0.468636 |
BPPRTGWYYZBLLN-UHFFFAOYSA-O | BPPRTGWYYZBLLN | O=C(C[NH+]1CCCCC1)c1ccc(OC(F)F)cc1 | geom_drugs | true | batch7 | 1 | 0.025604 | 0.055781 | 0.690947 |
BPWGWGHGYGRHAL-OVCLIPMQSA-N | BPWGWGHGYGRHAL | CS/C(N)=N/N=C/c1c(O)ccc2ccccc12 | geom_drugs | true | batch7 | 0.620106 | 0 | 0 | 0.077964 |
BQFLTNJXPSGZML-UHFFFAOYSA-N | BQFLTNJXPSGZML | O=C(c1sc2ccccc2c1Cl)N1CCN(c2ccccn2)CC1 | geom_drugs | true | batch7 | 1 | 0.023325 | 0.13522 | 0.290617 |
BQKRFMRTBJNUEP-UHFFFAOYSA-N | BQKRFMRTBJNUEP | O=C(NCc1cccnc1)c1csc2c1CCCC2 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.528572 |
BQNLHQMDPXDCJF-UHFFFAOYSA-N | BQNLHQMDPXDCJF | CC1CCC(CN2CCN=C2Nc2ccccc2)CC1 | geom_drugs | true | batch7 | 0.971109 | 0.041325 | 0.045305 | 0.327065 |
BQSANNDUURUIHN-UHFFFAOYSA-N | BQSANNDUURUIHN | O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(F)cc1 | geom_drugs | true | batch7 | 0.69672 | 0 | 0.011756 | 0 |
BQUDRRHDBZVKPJ-UHFFFAOYSA-N | BQUDRRHDBZVKPJ | CCOC(=O)N1CCN(Cc2ccccc2F)CC1 | geom_drugs | true | batch7 | 1 | 0.052702 | 0.086624 | 0.337982 |
BQZSWENGYNFBOL-UHFFFAOYSA-N | BQZSWENGYNFBOL | Cc1ccc(N=C(NO)c2cnccc2C(F)(F)F)c(C)c1 | geom_drugs | true | batch7 | 0.971109 | 0.043552 | 0.081443 | 0.468247 |
BQZVHVYRGYJIIM-VURMDHGXSA-N | BQZVHVYRGYJIIM | O=c1[nH]c(=S)[nH]c(O)c1/C=C1/C=c2ccccc2=N1 | geom_drugs | true | batch7 | 0.715743 | 0 | 0 | 0.633778 |
BRIUXVXTJDAITI-UHFFFAOYSA-N | BRIUXVXTJDAITI | Cn1c(N)c(C(=O)Nc2c(Cl)cccc2Cl)sc1=S | geom_drugs | true | batch7 | 0.916805 | 0 | 0 | 0.760084 |
BRNDFZWNWNSMHC-WDIPEOLASA-N | BRNDFZWNWNSMHC | CC(=O)N1C(c2ccccc2O)C[C@]2(C)CC(=O)NC12 | geom_drugs | true | batch7 | 0.92329 | 0 | 0 | 0 |
BRZWUEDKXGVXDV-UHFFFAOYSA-N | BRZWUEDKXGVXDV | Cc1cccc(CNC(=O)c2ccccc2N)c1 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0 |
BSDWGNRHMVNAMC-UHFFFAOYSA-N | BSDWGNRHMVNAMC | CC(=O)c1cccc(NC(=O)N2CCCc3ccccc32)c1 | geom_drugs | true | batch7 | 0.84546 | 0.005199 | 0.040392 | 0.135647 |
BSIXKFWZOQKKGU-UHFFFAOYSA-O | BSIXKFWZOQKKGU | CC12CCC3C(CCC4[NH+](CCO)CCC34C)C1CCC2O | geom_drugs | true | batch7 | 1 | 0.122908 | 0.124436 | 0.378649 |
BSOGYCPJWMOCCD-GXDHUFHOSA-N | BSOGYCPJWMOCCD | C/C(=N\O)C(=O)OC1CC(C)CCC1C(C)C | geom_drugs | true | batch7 | 1 | 0.012881 | 0.100669 | 0.982716 |
BSSCDFKRFPVMJQ-UHFFFAOYSA-N | BSSCDFKRFPVMJQ | N#Cc1ccsc1NC(=O)CN1CCCCCC1 | geom_drugs | true | batch7 | 1 | 0.121 | 0.122881 | 0.625384 |
BSSGOMQVTAQGKE-UHFFFAOYSA-N | BSSGOMQVTAQGKE | CCCCc1nc2n[nH]c(N)c2c2c1CCCC2 | geom_drugs | true | batch7 | 0.641981 | 0 | 0 | 0.51589 |
BTDUFIHQHCMDDJ-UHFFFAOYSA-N | BTDUFIHQHCMDDJ | CCOc1ncccc1C(=O)Nc1ccc(F)c(Cl)c1 | geom_drugs | true | batch7 | 0.732393 | 0 | 0 | 0.353842 |
BTESNTZLMUIWKG-UHFFFAOYSA-N | BTESNTZLMUIWKG | CCOc1ccccc1NC(=O)N1CCCc2ccccc21 | geom_drugs | true | batch7 | 1 | 0.018577 | 0.041646 | 0 |
BTFHLQRNAMSNLC-UHFFFAOYSA-O | BTFHLQRNAMSNLC | C#CC[NH+](C)CCCOc1ccc(Cl)cc1Cl | geom_drugs | true | batch7 | 1 | 0.019434 | 0.130628 | 0.265081 |
BTIQROIQLIVGNC-GZTJUZNOSA-N | BTIQROIQLIVGNC | O=C(Cc1ccc(Cl)cc1)N/N=C/c1ccccc1 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0 |
BTOJYCTUJJHANF-WMLDXEAASA-N | BTOJYCTUJJHANF | CCCN(CCC)[C@@H]1CCc2c(OC)cccc2[C@@H]1C | geom_drugs | true | batch7 | 1 | 0.009681 | 0.039832 | 0.144778 |
BTWXNZQCFPKMKW-UHFFFAOYSA-N | BTWXNZQCFPKMKW | CN1CCN(Cc2cccc(Oc3ccccc3)c2)CC1 | geom_drugs | true | batch7 | 1 | 0.027251 | 0.141923 | 0.184554 |
BUBDJPVDFJRANO-UHFFFAOYSA-N | BUBDJPVDFJRANO | Cc1ccc(S(=O)(=O)N2CCNC(=O)CC2)cc1 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.281634 |
BUHPYKNWOVNUMS-UHFFFAOYSA-N | BUHPYKNWOVNUMS | CC(=NC1CCCCC1)C1=C(O)c2ccccc2C1=O | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.207615 |
BUJFKTQPZUHBDL-UHFFFAOYSA-N | BUJFKTQPZUHBDL | Cc1c(C(=O)CN2CCOCC2)[nH]c2ccccc12 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0 |
BUKQZJZSLPYEOY-UHFFFAOYSA-N | BUKQZJZSLPYEOY | COC(=O)c1c(C)n(Cc2ccccc2)c2ccc(O)cc12 | geom_drugs | true | batch7 | 0.797642 | 0.000837 | 0.04696 | 0.417181 |
BUMSXNJATSOSKX-UHFFFAOYSA-N | BUMSXNJATSOSKX | Fc1ccc(CNC(=S)NCc2cccc(Cl)c2)cc1 | geom_drugs | true | batch7 | 0.943949 | 0 | 0 | 0.57202 |
BUSKJINUTRECTE-UHFFFAOYSA-N | BUSKJINUTRECTE | Fc1cccc(Cl)c1CNc1ccc(N2CCCC2)cc1 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0 |
BUTKNTYVLIJWGY-UHFFFAOYSA-N | BUTKNTYVLIJWGY | CC(C)c1ccc(NC(=S)NN2C(C)CCCC2C)cc1 | geom_drugs | true | batch7 | 1 | 0.021622 | 0.121672 | 0.322353 |
BUWMQTXKECMREG-UHFFFAOYSA-N | BUWMQTXKECMREG | CSc1n[nH]c2nc3c(c(=O)n12)C1(CCCCC1)Cc1ccccc1-3 | geom_drugs | true | batch7 | 0.594163 | 0 | 0 | 0 |
BUXYALCOOWVWNX-UHFFFAOYSA-O | BUXYALCOOWVWNX | CC(C)c1ccccc1OCCC[NH+]1CCCC1 | geom_drugs | true | batch7 | 1 | 0.134084 | 0.135884 | 0.803199 |
BUYAWYMBNCMSQU-UHFFFAOYSA-N | BUYAWYMBNCMSQU | CC1Cc2ccccc2N1C(=O)CNc1ccccc1N1CCCCC1 | geom_drugs | true | batch7 | 1 | 0.068873 | 0.087305 | 0.615473 |
BVHKWCWVXKXUEM-UHFFFAOYSA-N | BVHKWCWVXKXUEM | COc1cccc(NC(=S)NCc2ccc(F)cc2)c1 | geom_drugs | true | batch7 | 0.771698 | 0 | 0 | 0.37915 |
BVNPGFWERSPEDX-UHFFFAOYSA-N | BVNPGFWERSPEDX | CCCCc1[nH]c(=O)c(C#N)c2c1CSC(C)(C)C2 | geom_drugs | true | batch7 | 0.80171 | 0 | 0 | 0.44891 |
BVWSRRSKGKWSCW-UHFFFAOYSA-N | BVWSRRSKGKWSCW | CC(=O)C1=C(O)C(=O)N(CO)C1c1ccccc1F | geom_drugs | true | batch7 | 0.546344 | 0 | 0 | 0.747624 |
BVZMDKSFUGHPNM-RWPDHJIBSA-N | BVZMDKSFUGHPNM | O=C1N(Cc2cccnc2)C[C@@H]2C[C@@H](c3ccccc3C#Cc3ccccc3)N3CCC[C@@]123 | geom_drugs | true | batch7 | 1 | 0.136942 | 0.137417 | 0.763685 |
BWKCZJDCSQCOME-UHFFFAOYSA-O | BWKCZJDCSQCOME | CC(C)[NH+](CC#CCC1(O)c2ccccc2-c2ccccc21)C(C)C | geom_drugs | true | batch7 | 1 | 0.089607 | 0.091815 | 0.030057 |
BWKMCBHQMAOJNE-UHFFFAOYSA-N | BWKMCBHQMAOJNE | CSc1nc(-c2ccccc2)nc(N)c1C(C)=O | geom_drugs | true | batch7 | 0.793573 | 0 | 0 | 0.659556 |
BWOCXLAXFBKTPK-UHFFFAOYSA-N | BWOCXLAXFBKTPK | COc1cccc(C(C)NC(=O)Cc2cccs2)c1 | geom_drugs | true | batch7 | 0.949234 | 0 | 0 | 0.112635 |
BWTWXNBEZDZJCL-UHFFFAOYSA-O | BWTWXNBEZDZJCL | CC[NH+](CC)CCOC(=O)c1cccc(Cl)c1 | geom_drugs | true | batch7 | 1 | 0.037903 | 0.075877 | 0 |
BWUKTKIATRPNJO-UHFFFAOYSA-N | BWUKTKIATRPNJO | CC1(C)OC(=O)N(CCc2ccccc2)C1(C)O | geom_drugs | true | batch7 | 1 | 0.021721 | 0.046239 | 0 |
BWUNJZSZVJYEMM-UHFFFAOYSA-N | BWUNJZSZVJYEMM | CC(NC(=O)c1cccs1)c1n[nH]c(=S)n1C | geom_drugs | true | batch7 | 0.624175 | 0 | 0 | 0.230667 |
BWVDIUIHSLJHAV-UHFFFAOYSA-N | BWVDIUIHSLJHAV | Fc1ccccc1CNC(=S)NCc1ccc(Cl)cc1 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0 |
BWWWGDFIGWAUCM-UHFFFAOYSA-N | BWWWGDFIGWAUCM | COC(=O)c1sccc1NC(=S)N1CC(C)CC(C)C1 | geom_drugs | true | batch7 | 0.953303 | 0.000127 | 0.047173 | 0.136941 |
BXADJNIIBGBHMZ-UHFFFAOYSA-N | BXADJNIIBGBHMZ | S=c1[nH]nc(C23CC4CC(CC(C4)C2)C3)n1Cc1ccco1 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.730642 |
BXDJGNOSYSCKOH-UHFFFAOYSA-N | BXDJGNOSYSCKOH | Cc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3ccco3)C2)cc1 | geom_drugs | true | batch7 | 0.997052 | 0 | 0 | 0.81922 |
BXGYOPKWZSTSLD-UHFFFAOYSA-N | BXGYOPKWZSTSLD | O=C1CNC(=S)N1CCc1ccc(O)c(O)c1 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.375998 |
BXMJFCPTYHVVNV-UHFFFAOYSA-N | BXMJFCPTYHVVNV | COc1ccc(Nc2cc(Cl)nc(N)n2)cc1 | geom_drugs | true | batch7 | 0.84546 | 0 | 0 | 0.263552 |
BXSHJRBAPNPSRA-UHFFFAOYSA-N | BXSHJRBAPNPSRA | O=S1(=O)N=C2CCCCCN2C(c2ccc(Cl)cc2)N1 | geom_drugs | true | batch7 | 0.827654 | 0.064489 | 0.174398 | 0.292006 |
BXYINYBUTMVQPS-UHFFFAOYSA-N | BXYINYBUTMVQPS | Cc1cc(N2CCOCC2)nc(-c2ccccc2O)n1 | geom_drugs | true | batch7 | 0.76763 | 0 | 0 | 0.165821 |
BYBSIIMIZTXOTQ-UHFFFAOYSA-N | BYBSIIMIZTXOTQ | COc1ccc(C)cc1NC(=O)C(=O)N1CCCC1 | geom_drugs | true | batch7 | 0.897347 | 0.019542 | 0.047413 | 0 |
BYCMJLUWFHDODS-UHFFFAOYSA-N | BYCMJLUWFHDODS | C=CCOc1ccc(CNc2nccs2)cc1 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.406095 |
BYJKSFBUNCJUOY-UHFFFAOYSA-N | BYJKSFBUNCJUOY | COc1ccc(Nc2nc(C)cc(C)c2C#N)cc1 | geom_drugs | true | batch7 | 0.992984 | 0 | 0 | 0.338134 |
BYSZARZHVKVRGF-UHFFFAOYSA-O | BYSZARZHVKVRGF | Fc1ccc(OCCCC[NH+]2CCOCC2)cc1 | geom_drugs | true | batch7 | 1 | 0.12399 | 0.130972 | 0.892579 |
BYZMKNREIRLNCQ-UHFFFAOYSA-N | BYZMKNREIRLNCQ | CCc1sc(C(=O)Nc2ncccc2O)cc1C | geom_drugs | true | batch7 | 0.863266 | 0 | 0 | 0.579871 |
BZWUEJYBGRFDLO-UHFFFAOYSA-O | BZWUEJYBGRFDLO | Cc1ccccc1-c1nnc(C[NH+]2CCC(C)CC2)o1 | geom_drugs | true | batch7 | 0.945165 | 0.029355 | 0.131044 | 0.269664 |
BZZCYJLFNYBIEG-MDWZMJQESA-N | BZZCYJLFNYBIEG | O=C1N/C(=C/c2cccs2)C(=O)N1Cc1ccccc1F | geom_drugs | true | batch7 | 1 | 0.019019 | 0.044888 | 0.059117 |
CACLSACREDIJKA-UHFFFAOYSA-N | CACLSACREDIJKA | Cc1cccc(N2CCN(C(=O)c3ccncc3)CC2)c1C | geom_drugs | true | batch7 | 1 | 0.069532 | 0.085825 | 0.330788 |
CAIABYZABFPZGO-UHFFFAOYSA-N | CAIABYZABFPZGO | COc1cc(NC(=S)N2CCOCC2)c(OC)cc1Cl | geom_drugs | true | batch7 | 0.807371 | 0 | 0 | 0.353719 |
CAJFYOWOWWVUCI-UHFFFAOYSA-N | CAJFYOWOWWVUCI | Cc1ccc2[nH]c(C)c(CC(=O)NCc3ccccc3)c2c1 | geom_drugs | true | batch7 | 0.919222 | 0 | 0 | 0.069852 |
CAQCNYSPSPSZGX-UHFFFAOYSA-N | CAQCNYSPSPSZGX | CCCN(CCC)c1nc2ccccc2[nH]c1=O | geom_drugs | true | batch7 | 1 | 0.026309 | 0.071473 | 0.828815 |
CAUMIYXIJPXECZ-UHFFFAOYSA-N | CAUMIYXIJPXECZ | O=C(CN1CCCC1)Nc1ccccc1Sc1ccccc1 | geom_drugs | true | batch7 | 1 | 0.027815 | 0.120828 | 0.433668 |
CAWSVFVFDPTCOZ-UHFFFAOYSA-N | CAWSVFVFDPTCOZ | COc1cc2c(cc1OC)CN(Cc1ccccc1)CC2 | geom_drugs | true | batch7 | 1 | 0.044309 | 0.152359 | 0 |
CBLVOFHIHMDDAP-UHFFFAOYSA-N | CBLVOFHIHMDDAP | CCC1Sc2ccccc2N(CC(=O)NC2CC2)C1=O | geom_drugs | true | batch7 | 0.697937 | 0 | 0 | 0.1343 |
CBUXLBWPDJERIO-UHFFFAOYSA-N | CBUXLBWPDJERIO | Cc1ccc(C(c2nnnn2C(C)(C)C)N2CCc3ccccc3C2)cc1 | geom_drugs | true | batch7 | 1 | 0.045823 | 0.133133 | 0 |
CBXSUSDOVAZMAR-MDWZMJQESA-N | CBXSUSDOVAZMAR | O=C1N/C(=C/c2cccs2)C(=O)N1Cc1ccc(F)cc1 | geom_drugs | true | batch7 | 1 | 0.021746 | 0.044596 | 0 |
CCASEKSAASJWGD-UHFFFAOYSA-N | CCASEKSAASJWGD | CC(=O)c1cccc(NC(=O)Nc2cccs2)c1 | geom_drugs | true | batch7 | 0.84546 | 0.006484 | 0.043623 | 0.166874 |
CCASRPVWNMDLJA-OQLLNIDSSA-N | CCASRPVWNMDLJA | Cc1ccc(/C=N/Nc2nc(C)cc(C)n2)cc1 | geom_drugs | true | batch7 | 0.819517 | 0 | 0 | 0.544231 |
CCBAQQBNNVZHPG-RBCZPYDQSA-N | CCBAQQBNNVZHPG | N=C1S/C(=C\c2ccccc2F)C(=O)N1c1ccc(F)cc1 | geom_drugs | true | batch7 | 0.991767 | 0 | 0 | 0.023318 |
CCDISHCCSBCXAE-UHFFFAOYSA-O | CCDISHCCSBCXAE | O=C(C1CCC[NH+](Cc2ccccc2)C1)N1CCc2ccccc2C1 | geom_drugs | true | batch7 | 1 | 0.021777 | 0.129625 | 0 |
CCKKDJCJMOCIGA-UHFFFAOYSA-N | CCKKDJCJMOCIGA | O=C(NCc1cccc(Cl)c1)c1ccc2c(c1)OCO2 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.939593 |
CCKMCUUAZUYUCJ-UHFFFAOYSA-N | CCKMCUUAZUYUCJ | CCC(NC(=O)c1ccccc1O)c1ccccc1 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.898326 |
CCLWZYQBFWCPOO-UHFFFAOYSA-N | CCLWZYQBFWCPOO | CCC(Oc1ccccc1)C(=O)Nc1ccccn1 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.613737 |
CCPNJRIWEPMIFF-UHFFFAOYSA-N | CCPNJRIWEPMIFF | O=C(Cn1cc(C(F)(F)F)ccc1=O)Nc1ccccc1 | geom_drugs | true | batch7 | 1 | 0.007482 | 0.011904 | 0.812754 |
CCPUKZMNRSCEHN-UHFFFAOYSA-N | CCPUKZMNRSCEHN | Cc1ccccc1C(=O)NC(C)c1ccc2c(c1)CCCC2 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0 |
CCXFQMZSQXHYKQ-UHFFFAOYSA-N | CCXFQMZSQXHYKQ | CCc1ccc(O)c(N=Cc2cccc(C)c2O)c1 | geom_drugs | true | batch7 | 1 | 0.132293 | 0.140055 | 0.712861 |
CDLAWMHMQXCIAA-UHFFFAOYSA-O | CDLAWMHMQXCIAA | Cc1cccc(C(=O)OC(C)C[NH+]2C(C)CCCC2C)c1 | geom_drugs | true | batch7 | 0.797642 | 0.074826 | 0.075043 | 0.477924 |
CDNLWJKHJRCMDV-UHFFFAOYSA-N | CDNLWJKHJRCMDV | COc1ccc(C(C#N)=C2C=CC(=NO)C=C2)cc1 | geom_drugs | true | batch7 | 0.793573 | 0.159295 | 0.182292 | 0.63711 |
CDOYQXQJVXWBCL-UHFFFAOYSA-N | CDOYQXQJVXWBCL | CCc1nc2ccc(C)cc2c(C(=O)NC2CCCCC2C)c1C | geom_drugs | true | batch7 | 0.953303 | 0 | 0 | 0.129532 |
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