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 |
|---|---|---|---|---|---|---|---|---|---|
CYWMDFAMEJLWPW-UHFFFAOYSA-N | CYWMDFAMEJLWPW | S=C(NN=C1CCCCCC1)Nc1ccc(Cl)cc1 | geom_drugs | true | batch7 | 0.901416 | 0 | 0 | 0.747854 |
CYWQJOZJOFXNFK-UHFFFAOYSA-O | CYWQJOZJOFXNFK | CC(C)(c1ccccc1)c1ccc(OCC[NH3+])cc1 | geom_drugs | true | batch7 | 0.971109 | 0.01308 | 0.15756 | 0.069779 |
CZAJFYYYLOONRQ-NVMNQCDNSA-N | CZAJFYYYLOONRQ | C/C(=N/NC(=O)c1ccc(Cl)cc1Cl)c1cccnc1 | geom_drugs | true | batch7 | 0.697937 | 0 | 0 | 0.485537 |
CZASYEUBUDCXGG-UHFFFAOYSA-N | CZASYEUBUDCXGG | COc1ccc(CCC(C)Nc2ccccc2F)cc1 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.653157 |
CZBGFFZKAMSORE-UHFFFAOYSA-N | CZBGFFZKAMSORE | O=C(c1ccsc1)N1CCCC(N2CCOCC2)C1 | geom_drugs | true | batch7 | 1 | 0.117447 | 0.117461 | 0.712395 |
CZCPLPPLIHHGEL-UHFFFAOYSA-N | CZCPLPPLIHHGEL | CCn1ccc(C(=O)Nc2ccc3c(c2)CCC3)n1 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.441342 |
CZKYTNHOHJZWIE-UHFFFAOYSA-N | CZKYTNHOHJZWIE | Cc1cc(NC(=O)c2ccccc2O)nc(C)n1 | geom_drugs | true | batch7 | 0.915153 | 0 | 0 | 0.644634 |
CZPHEYMHFHOUKP-UHFFFAOYSA-N | CZPHEYMHFHOUKP | Clc1ncc(CN2CCN(c3ccccc3)CC2)s1 | geom_drugs | true | batch7 | 1 | 0.133319 | 0.134592 | 0.536598 |
CZTQAKFNSBXERD-UHFFFAOYSA-N | CZTQAKFNSBXERD | O=C(CC1CCC1)NC(c1ccccc1)c1ccccc1 | geom_drugs | true | batch7 | 0.84546 | 0 | 0 | 0.512518 |
CZVBAGFPAHGMNX-UHFFFAOYSA-N | CZVBAGFPAHGMNX | Clc1cccc(NCc2nnc3n2CCCCC3)c1 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.842044 |
CZVZTURUOCRFHM-UHFFFAOYSA-N | CZVZTURUOCRFHM | O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1c(F)c(F)c(F)c(F)c1F | geom_drugs | true | batch7 | 0.79563 | 0.000355 | 0.012699 | 0.671364 |
CZZQODMVFFVTMN-UHFFFAOYSA-N | CZZQODMVFFVTMN | OCCN(Cc1ccccc1)Cc1ccc(Cl)cc1 | geom_drugs | true | batch7 | 1 | 0.024091 | 0.13569 | 0.10777 |
CZZZDAZFMUNTJA-UHFFFAOYSA-N | CZZZDAZFMUNTJA | S=C(NCCc1ccncc1)Nc1ccccc1 | geom_drugs | true | batch7 | 0.919222 | 0 | 0 | 0.891775 |
DAISTLSCYBRXJY-UHFFFAOYSA-N | DAISTLSCYBRXJY | COc1cc(OC)cc(C(=O)Nc2c(F)cccc2F)c1 | geom_drugs | true | batch7 | 0.968677 | 0 | 0 | 0.238491 |
DALMBCMCXHBFKE-UHFFFAOYSA-N | DALMBCMCXHBFKE | COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)CC(=O)N2 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.351692 |
DAMVKTIZCFHBCB-UHFFFAOYSA-N | DAMVKTIZCFHBCB | O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1ccco1 | geom_drugs | true | batch7 | 0.633904 | 0 | 0 | 0.640827 |
DBLSKRQNGDNNNQ-UHFFFAOYSA-N | DBLSKRQNGDNNNQ | Cc1ccc(NC2=NS(=O)(=O)c3cc(F)ccc3S2)cc1 | geom_drugs | true | batch7 | 0.965824 | 0 | 0 | 0.191699 |
DBNSIBYDNRZGPC-UHFFFAOYSA-N | DBNSIBYDNRZGPC | O=c1c2[nH]c3ccc(F)cc3c2ncn1CC1CCCO1 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.165354 |
DBPWSSGDRRHUNT-AYUYWISESA-N | DBPWSSGDRRHUNT | CC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C | geom_drugs | true | batch7 | 1 | 0 | 0 | 0 |
DBRJYTJSEBJYMI-UHFFFAOYSA-N | DBRJYTJSEBJYMI | Cc1ccc2nc(SCC(=O)c3ccc(Cl)s3)[nH]c2c1 | geom_drugs | true | batch7 | 0.954894 | 0 | 0 | 0.873524 |
DBSAGBWGKCARMV-UHFFFAOYSA-N | DBSAGBWGKCARMV | COC(=O)C1=C(O)CSC1=Nc1cccc(C(F)(F)F)c1 | geom_drugs | true | batch7 | 0.84588 | 0.024241 | 0.028977 | 0.764265 |
DBYGRYMQFSHUBK-UHFFFAOYSA-N | DBYGRYMQFSHUBK | CC(=O)NC(CC(=O)N1CCCC1)c1ccccc1 | geom_drugs | true | batch7 | 0.949234 | 0 | 0 | 0 |
DCHMRKAITIPVLC-UHFFFAOYSA-N | DCHMRKAITIPVLC | CCCSc1nc2cc(C)c(C)cc2n1CC(C)O | geom_drugs | true | batch7 | 0.997052 | 0.097711 | 0.098003 | 0.605706 |
DCJHNCHHNUNCPX-XNTDXEJSSA-N | DCJHNCHHNUNCPX | C/C(=N\NC(=S)NC1CCCCC1)c1cccs1 | geom_drugs | true | batch7 | 0.671993 | 0 | 0 | 0.495259 |
DCPORXIEYXSVRE-UHFFFAOYSA-N | DCPORXIEYXSVRE | OCCN1CCN(C(=S)c2ccc(Br)cc2)CC1 | geom_drugs | true | batch7 | 1 | 0.032575 | 0.101351 | 0 |
DCVVNDTUMUUPBX-UHFFFAOYSA-N | DCVVNDTUMUUPBX | COc1cc2c(cc1NC(=O)c1cccc(F)c1)CCCC2 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.13824 |
DDCCIGORNPGVJG-UHFFFAOYSA-N | DDCCIGORNPGVJG | O=S(=O)(NCc1ccco1)c1ccc(Cl)nc1 | geom_drugs | true | batch7 | 0.893278 | 0 | 0 | 0.167583 |
DDFZWZOMOJAGID-UHFFFAOYSA-N | DDFZWZOMOJAGID | Fc1cccc(CN2CCN(c3ncccn3)CC2)c1 | geom_drugs | true | batch7 | 0.875472 | 0.111952 | 0.140613 | 0.445617 |
DDLQXDBVXGRQRI-UHFFFAOYSA-N | DDLQXDBVXGRQRI | CCCCNC(=O)N(C)c1nc2ccccc2s1 | geom_drugs | true | batch7 | 0.901416 | 0.020243 | 0.041639 | 0 |
DDWGKXQYIPYAKM-UHFFFAOYSA-N | DDWGKXQYIPYAKM | COc1ccnc(Oc2ccccc2)c1C(N)=O | geom_drugs | true | batch7 | 0.819517 | 0 | 0 | 0.496766 |
DDWVAUPWJALSHS-UHFFFAOYSA-N | DDWVAUPWJALSHS | Cc1cccc(-c2oc3ccccc3c2C#CCCCCO)c1 | geom_drugs | true | batch7 | 0.841391 | 0 | 0 | 0.843665 |
DECCRUBOWDDGBB-UHFFFAOYSA-N | DECCRUBOWDDGBB | COc1cccc(OC)c1CC1SC(=O)NC1=O | geom_drugs | true | batch7 | 0.446639 | 0 | 0 | 0.487119 |
DEKNGTYNYQKWRH-UHFFFAOYSA-N | DEKNGTYNYQKWRH | CCN(CC)C(=S)SCC(=O)c1c(C)[nH]c2ccccc12 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.902546 |
DEQYSMOBGAWMAL-UHFFFAOYSA-N | DEQYSMOBGAWMAL | COC(=O)C1C(=O)NCC1c1ccc(OC)cc1 | geom_drugs | true | batch7 | 1 | 0.018337 | 0.046391 | 0.7646 |
DERBQRRPHWJKMQ-UHFFFAOYSA-N | DERBQRRPHWJKMQ | Cc1cc(C)n(CC(=O)Nc2cccc(C(F)(F)F)c2)n1 | geom_drugs | true | batch7 | 0.92329 | 0.000009 | 0.012136 | 0 |
DESVSDVPTMWSCX-UHFFFAOYSA-O | DESVSDVPTMWSCX | COC(=O)c1ccc(C[NH+]2CCSC2=N)cc1 | geom_drugs | true | batch7 | 1 | 0.029401 | 0.100008 | 0 |
DFTYRYYXGZCRKV-UHFFFAOYSA-O | DFTYRYYXGZCRKV | CC[NH+](CC)CCOC(=O)c1ccc(Cl)cc1Cl | geom_drugs | true | batch7 | 1 | 0.017371 | 0.074269 | 0.91913 |
DGQXYIVRJSXMFF-RMKNXTFCSA-N | DGQXYIVRJSXMFF | O=C(/C=C/c1ccccc1)NNC(=O)C1CC1 | geom_drugs | true | batch7 | 0.697937 | 0 | 0 | 0 |
DHAIHTADTTVAFV-UHFFFAOYSA-N | DHAIHTADTTVAFV | OC12CCCCC1C(c1ccc3c(c1)OCO3)N(Cc1ccccc1Cl)CC2 | geom_drugs | true | batch7 | 1 | 0.070322 | 0.147336 | 0.180287 |
DHUZXFCDTUKFLS-UHFFFAOYSA-N | DHUZXFCDTUKFLS | Cc1cccc(NC(=O)C(C)SCc2ccccc2)c1 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.005797 |
DIJBBFAJBIOJAT-UHFFFAOYSA-N | DIJBBFAJBIOJAT | COCCNC(=O)CN1c2ccccc2CC1C | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.516723 |
DINDKYCVVXFCMR-UHFFFAOYSA-N | DINDKYCVVXFCMR | CCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)C1c1ccc(F)cc1 | geom_drugs | true | batch7 | 0.624175 | 0 | 0 | 0 |
DIONZVGMFIWOIF-UHFFFAOYSA-N | DIONZVGMFIWOIF | Cc1ccc(C(=O)NNC(=O)c2ccco2)cc1 | geom_drugs | true | batch7 | 0.941097 | 0.017015 | 0.04488 | 0.267252 |
DIVMDOLWRYXUNN-UHFFFAOYSA-N | DIVMDOLWRYXUNN | CCCCOC(=O)c1cc(Cl)c(O)c(OC)c1 | geom_drugs | true | batch7 | 0.949234 | 0.043643 | 0.045081 | 0.643304 |
DJJQLLJWAWMXSP-UHFFFAOYSA-N | DJJQLLJWAWMXSP | O=C(Nc1cccc2ccccc12)NC1Cc2ccccc2C1 | geom_drugs | true | batch7 | 0.971109 | 0.004339 | 0.043175 | 0.107782 |
DJKNRCWSXSZACF-UHFFFAOYSA-N | DJKNRCWSXSZACF | CC(=O)Nc1ccc(C(=O)NC(C)(C)C)cc1 | geom_drugs | true | batch7 | 0.819517 | 0 | 0 | 0.332983 |
DJPSCONZKNJHKI-UHFFFAOYSA-N | DJPSCONZKNJHKI | O=C1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2N1 | geom_drugs | true | batch7 | 0.520401 | 0 | 0 | 0.121803 |
DJQFWZZEDRTVFZ-UHFFFAOYSA-N | DJQFWZZEDRTVFZ | COC(=O)c1ccncc1C(=O)Nc1ccc(F)cc1 | geom_drugs | true | batch7 | 0.670777 | 0.000324 | 0.046473 | 0.102738 |
DJSIHRSMAAHWEI-UHFFFAOYSA-N | DJSIHRSMAAHWEI | CC1=C(C)C(OCCBr)N(c2cc(O)c(Cl)cc2F)C1=O | geom_drugs | true | batch7 | 0.632688 | 0 | 0 | 0.976021 |
DJSPGPZDNXCAFB-UHFFFAOYSA-N | DJSPGPZDNXCAFB | CC(C)(C)CC(C)(C)NC1=CC(=O)OC12CCCCC2 | geom_drugs | true | batch7 | 1 | 0.000966 | 0.046136 | 0.263062 |
DJUMKJXVFMWXJU-UHFFFAOYSA-N | DJUMKJXVFMWXJU | COc1ccc(OC)c(NC(=O)Cn2cccc2)c1 | geom_drugs | true | batch7 | 0.745755 | 0 | 0 | 0 |
DJVYNAMGIBOBFU-UHFFFAOYSA-N | DJVYNAMGIBOBFU | COc1cc(SC)ccc1C(=O)Nc1ccccc1 | geom_drugs | true | batch7 | 0.745755 | 0 | 0 | 0.199599 |
DJXZMJWCDITTEO-UHFFFAOYSA-N | DJXZMJWCDITTEO | O=C(CCN1CCCCC1)c1ccc2c(c1)OCO2 | geom_drugs | true | batch7 | 1 | 0.058336 | 0.121689 | 0 |
DKECOLWHOUNHGA-UHFFFAOYSA-N | DKECOLWHOUNHGA | CCN(c1ccccc1)C1(O)C(=O)c2ccccc2C1=O | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.013488 |
DKFNRSNSFSDSLH-UHFFFAOYSA-N | DKFNRSNSFSDSLH | CCSc1nc(N)c2c3c(sc2n1)CN(C)CC3 | geom_drugs | true | batch7 | 0.749823 | 0.074848 | 0.152161 | 0 |
DKJVLZWBRSUBKC-UHFFFAOYSA-N | DKJVLZWBRSUBKC | CC1(C)C(c2ccccc2)=NC(c2ccc(Br)cc2)N1O | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.229864 |
DKVLLZFQSHHOCN-UHFFFAOYSA-N | DKVLLZFQSHHOCN | Cc1ccccc1NC(=S)NNC(=O)c1cccc(Br)c1 | geom_drugs | true | batch7 | 0.893278 | 0 | 0 | 0.607439 |
DLIMHJASWFYFOX-UHFFFAOYSA-N | DLIMHJASWFYFOX | NC(=O)c1cccc(CC(=O)c2ccccc2)c1 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.404781 |
DLULNHUKRUXZEH-UHFFFAOYSA-N | DLULNHUKRUXZEH | Cc1cc(NC(=O)C2(c3ccccc3)CCCC2)no1 | geom_drugs | true | batch7 | 0.671993 | 0 | 0 | 0.187561 |
DLWOCFVRDZWCIK-UHFFFAOYSA-N | DLWOCFVRDZWCIK | CCC(=O)Nc1cc2c(cc1C(=O)CC)OCCO2 | geom_drugs | true | batch7 | 0.919222 | 0 | 0 | 0.358915 |
DLWUZZMMXCRNMJ-DHDCSXOGSA-N | DLWUZZMMXCRNMJ | O=C(N/N=C\c1ccccn1)c1ccccc1O | geom_drugs | true | batch7 | 0.893278 | 0 | 0 | 0.766075 |
DLZUBMGMHUNDLF-UHFFFAOYSA-N | DLZUBMGMHUNDLF | CC12CC(C=O)C(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O | geom_drugs | true | batch7 | 1 | 0 | 0 | 0 |
DMDBLUSZKQTXAP-UHFFFAOYSA-N | DMDBLUSZKQTXAP | Cc1ccc2c(CC(=O)NC3CCCc4ccccc43)coc2c1 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.519376 |
DMDVDEHNWMBMDZ-UHFFFAOYSA-O | DMDVDEHNWMBMDZ | CC([NH2+]Cc1ccccc1O)C12CC3CC(CC(C3)C1)C2 | geom_drugs | true | batch7 | 1 | 0.0354 | 0.098208 | 0.130244 |
DMEADVRFQJABRK-UHFFFAOYSA-N | DMEADVRFQJABRK | CCCNC(=O)c1c(Cl)cnn1-c1ccc(C)cc1 | geom_drugs | true | batch7 | 0.84546 | 0 | 0 | 0.232174 |
DMLFSTOYYDTUGW-XNTDXEJSSA-N | DMLFSTOYYDTUGW | S=C(N/N=C/c1ccc(Br)cc1)N1CCCCC1 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.257343 |
DMLUQMJMYFWUGV-BQYQJAHWSA-N | DMLUQMJMYFWUGV | CN(C)/C=C(\C#N)C(=O)Nc1ccc(F)c(Cl)c1 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.017347 |
DMPRDLOPHVEHAX-UHFFFAOYSA-N | DMPRDLOPHVEHAX | O=C(c1ccc(C(F)(F)F)cc1)C1CCCN(C2CCSCC2)C1 | geom_drugs | true | batch7 | 1 | 0.036442 | 0.054136 | 0.327887 |
DMTDVNHHYWDIHE-UHFFFAOYSA-N | DMTDVNHHYWDIHE | CCN1CCN(c2nc(-c3ccccc3)c3ccccc3n2)CC1 | geom_drugs | true | batch7 | 1 | 0.092889 | 0.12795 | 0.457334 |
DMUABBMMFBSKOI-UHFFFAOYSA-N | DMUABBMMFBSKOI | CN(C)CC#CCC(O)(c1ccccc1)C1CCCCC1 | geom_drugs | true | batch7 | 1 | 0.00024 | 0.147408 | 0 |
DMVMYPJFXWYROQ-UHFFFAOYSA-N | DMVMYPJFXWYROQ | C=Cn1ccnc1P(=S)(c1nccn1C=C)C1CCCCC1 | geom_drugs | true | batch7 | 0.727949 | 0.00078 | 0.163033 | 0 |
DMXGFDSGVSISBY-UHFFFAOYSA-N | DMXGFDSGVSISBY | CN1CCN(S(=O)(=O)c2cnc(Cl)c(Br)c2)CC1 | geom_drugs | true | batch7 | 0.997052 | 0.13347 | 0.137975 | 0.89187 |
DMZIGUJFNVPVCA-UHFFFAOYSA-N | DMZIGUJFNVPVCA | COCCCNC(=S)Nc1c(C)cc(C)cc1C | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.482291 |
DNISEWKNJMJDAL-UHFFFAOYSA-N | DNISEWKNJMJDAL | CSc1ccc(C#N)cc1NC(=O)c1ccccc1C | geom_drugs | true | batch7 | 0.871403 | 0 | 0 | 0 |
DNLFUFFUKXVNDV-UHFFFAOYSA-N | DNLFUFFUKXVNDV | Cc1nn(CC(=O)Nc2ccccn2)c(C)c1Br | geom_drugs | true | batch7 | 0.948438 | 0 | 0 | 0.688046 |
DNMXQRMZDCZHGI-UHFFFAOYSA-N | DNMXQRMZDCZHGI | CC1CC(=O)N(CC(=O)NC2CCCCC2)c2ccccc2S1 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0 |
DNYDSBPAGXPLLN-UHFFFAOYSA-O | DNYDSBPAGXPLLN | COc1ncnc2c1N=C1CC(C)(C)CC([NH3+])=C1S2 | geom_drugs | true | batch7 | 0.719811 | 0 | 0 | 0 |
DNYWEYLVKVBVOX-UHFFFAOYSA-N | DNYWEYLVKVBVOX | CCN(CC)C(=O)C1CCCN(Cc2ccccc2C(F)(F)F)C1 | geom_drugs | true | batch7 | 1 | 0.044948 | 0.050622 | 0.524736 |
DOGIMKFPUPJJDX-UHFFFAOYSA-N | DOGIMKFPUPJJDX | COc1ccc(C(=O)NC2CCCc3ccccc32)cc1 | geom_drugs | true | batch7 | 0.771698 | 0 | 0 | 0.17681 |
DOGQVKFHBMNJGG-UHFFFAOYSA-N | DOGQVKFHBMNJGG | CCOC(=O)c1cnc2c(ccc3ccccc32)c1N | geom_drugs | true | batch7 | 1 | 0.007851 | 0.048197 | 0.301987 |
DOUSGGFJFBCVNW-UHFFFAOYSA-N | DOUSGGFJFBCVNW | CCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccccc2)C2=C1c1ccccc1C2=O | geom_drugs | true | batch7 | 0.867335 | 0 | 0 | 0.533018 |
DPBYTJYDUICGCQ-UHFFFAOYSA-N | DPBYTJYDUICGCQ | COc1ccc(OCCN2CCOCC2)cc1 | geom_drugs | true | batch7 | 1 | 0.050548 | 0.136887 | 0.22746 |
DPHZTCZRKHWRBE-UHFFFAOYSA-N | DPHZTCZRKHWRBE | CC1CCCC(N2CCN(C(=O)c3ccc(F)cc3)CC2)C1 | geom_drugs | true | batch7 | 1 | 0.098238 | 0.113311 | 0.508062 |
DPJAVSCKVGBKCW-UHFFFAOYSA-N | DPJAVSCKVGBKCW | O=C(NC(N1CCOCC1)C(Cl)(Cl)Cl)c1ccc(F)cc1 | geom_drugs | true | batch7 | 0.722664 | 0 | 0 | 0.290179 |
DPNXCAIGIMLFBE-UHFFFAOYSA-N | DPNXCAIGIMLFBE | OCC1CCCN(c2ncnc3scc(-c4ccccc4)c23)C1 | geom_drugs | true | batch7 | 0.80171 | 0 | 0 | 0.996135 |
DPWCSNJIRWOIPT-UHFFFAOYSA-N | DPWCSNJIRWOIPT | FC(F)(F)c1ccccc1NC(=S)N1CCN(c2ccccn2)CC1 | geom_drugs | true | batch7 | 1 | 0.003207 | 0.011744 | 0.659538 |
DPZJCEADJIGIMS-UHFFFAOYSA-N | DPZJCEADJIGIMS | CCOc1ccc(NC(=O)c2ccncc2)cc1 | geom_drugs | true | batch7 | 0.897347 | 0 | 0 | 0.702963 |
DQIHYJNLNFGSJS-UHFFFAOYSA-N | DQIHYJNLNFGSJS | O=C(NC1CC(=O)c2sccc21)c1cccc(C(F)(F)F)c1 | geom_drugs | true | batch7 | 0.772119 | 0.004324 | 0.010761 | 0.675174 |
DQMBJOGFJSJHGY-UHFFFAOYSA-N | DQMBJOGFJSJHGY | Clc1ccccc1CN1CCN(c2ncccn2)CC1 | geom_drugs | true | batch7 | 1 | 0.041667 | 0.123978 | 0 |
DQOATNUCXVMNEJ-UHFFFAOYSA-N | DQOATNUCXVMNEJ | COc1cccc(C(C)NC(=O)C2CCCC2)c1 | geom_drugs | true | batch7 | 0.949234 | 0 | 0 | 0.109924 |
DQTXAXKQLOODEX-UHFFFAOYSA-N | DQTXAXKQLOODEX | O=S(=O)(NCCO)c1cccc2cccnc12 | geom_drugs | true | batch7 | 0.945165 | 0 | 0 | 0.803779 |
DRAVTLCKENEKSN-UHFFFAOYSA-N | DRAVTLCKENEKSN | O=C(Cn1nc(C(F)(F)F)c2c1CCC2)Nc1ccccc1C(F)(F)F | geom_drugs | true | batch7 | 1 | 0.003526 | 0.011767 | 0.193039 |
DRFVIOAEJXHUGJ-SDNWHVSQSA-N | DRFVIOAEJXHUGJ | C=CCOc1ccc(/C(CC)=N/O)cc1OC | geom_drugs | true | batch7 | 0.871403 | 0.181727 | 0.181741 | 0.496485 |
DRQPJTGBUPUPFS-QGMBQPNBSA-N | DRQPJTGBUPUPFS | S=C(N/N=C/c1ccccc1Cl)Nc1cccc(Cl)c1Cl | geom_drugs | true | batch7 | 0.881132 | 0 | 0 | 0 |
DRSWSIYULRPJJV-UHFFFAOYSA-N | DRSWSIYULRPJJV | S=C(NNC(=S)NC1CC2C=CC1C2)NC1CC2C=CC1C2 | geom_drugs | true | batch7 | 0.823585 | 0 | 0 | 0 |
DSBOLLUEOCNIHD-UHFFFAOYSA-N | DSBOLLUEOCNIHD | Cc1ccc2[nH]c(-c3ccccc3)c(CN3CCOCC3)c(=O)c2c1 | geom_drugs | true | batch7 | 1 | 0.013088 | 0.12897 | 0.135598 |
DSIQRWIHYLASFA-UHFFFAOYSA-N | DSIQRWIHYLASFA | Cc1cc(C(F)(F)F)nn1CC(=O)NCc1ccccc1 | geom_drugs | true | batch7 | 1 | 0.011852 | 0.011904 | 0.762853 |
DSJASXHSXKGXPD-UHFFFAOYSA-N | DSJASXHSXKGXPD | CC(C)c1cccc(C(C)C)c1NC(=O)CN1CCCC1 | geom_drugs | true | batch7 | 0.897347 | 0.000027 | 0.141207 | 0 |
DSZPJKJPJDTSLT-MDWZMJQESA-N | DSZPJKJPJDTSLT | Cc1ccc(/C=N/NC(=O)Cc2cccs2)o1 | geom_drugs | true | batch7 | 0.598231 | 0 | 0 | 0.314278 |
DTKOJTODGBOFDU-UHFFFAOYSA-N | DTKOJTODGBOFDU | CC(C)(C)NCc1cccn1-c1sc2c(c1C#N)CCCC2 | geom_drugs | true | batch7 | 0.871403 | 0.072944 | 0.114285 | 0.665872 |
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