CSD_ID stringlengths 6 105 | name stringlengths 1 43 ⌀ | smiles stringlengths 6 149 | set stringclasses 5
values |
|---|---|---|---|
XULDUD | I | C1CC2=COC=C12 | rigid |
GUFJOG | II | OC1=CSC(=C1)C#N | rigid |
QAMTAZ | III | O1B(Oc2ccccc12)C=Cc1ccccc1 | rigid |
BOQQUT | IV | O=C1NC(=O)C2CCCC1C2 | rigid |
BOQWIN | V | CC1(C)C2CCC31CS(=O)(=O)N=C3C2Br | rigid |
UJIRIO;UJIRIO02;UJIRIO05 | VI | NC1=CC=CC(N1)=NS(=O)(=O)c1ccccc1 | rigid |
PAHYON | VIII | O=C1CNC(=O)N1 | rigid |
XATMIP | IX | Ic1cc2C(=O)c3cccc4c(I)cc5C(=O)c6cccc1c6c2c5c34 | rigid |
HAMTIZ | X | CC(Nc1c(C)cc([N+]([O-])=O)c([N+]([O-])=O)c1)=O | rigid |
XATMOV | XI | C1CNC1 | rigid |
AXOSOW | XII | C=CC=O | rigid |
SOXLEX01 | XIII | Fc1cc(Br)c(Cl)c(Br)c1 | rigid |
WIDBAO | XIV | CN(C)C(=S)N1C(=S)Sc2ccccc12 | rigid |
HXACAN33;HXACAN35;HXACAN40;HXACAN47 | paracetomol | CC(=O)Nc1ccc(O)cc1 | rigid |
ACSALA14;ACSALA15;ACSALA23 | aspirin | CC(=O)Oc1ccccc1C(O)=O | rigid |
PUBMUU01;PUBMUU02;PUBMUU | CL-20 | O=[N+](N1C2C3N([N+]([O-])=O)C1C4N([N+]([O-])=O)C(N2[N+]([O-])=O)C(N4[N+]([O-])=O)N3[N+]([O-])=O)[O-] | rigid |
GLYCIN33;GLYCIN71;GLYCIN98 | glycine | [NH3+]CC(=O)[O-] | rigid |
TEPNIT04;TEPNIT06 | dicyanobenzene | N#Cc1ccc(cc1)C#N | rigid |
QQQCIG05;QQQCIG13;QQQCIG14 | rubrene | c1ccc(cc1)c1c2ccccc2c(c2ccccc2)c2c(c3ccccc3)c3ccccc3c(c3ccccc3)c12 | rigid |
ZZZMUC08;ZZZMUC09 | TNT | Cc1c([N+]([O-])=O)cc([N+]([O-])=O)cc1[N+]([O-])=O | rigid |
FOYNEO;FOYNEO01 | TT-TzTz-TT | S1C=CC2=C1C=C(S2)C1=NC2=C(S1)N=C(S2)C1=CC2=C(S1)C=CS2 | rigid |
ANTCEN | anthracene | c1ccc2cc3ccccc3cc2c1 | rigid |
URACIL | uracil | O=C1NC=CC(=O)N1 | rigid |
BTCOAC;BTCOAC03;BTCOAC04;BTCOAC05 | trimesic acid | OC(c1cc(C(O)=O)cc(C(O)=O)c1)=O | rigid |
CORONE | coronene | c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61 | rigid |
GUJTOX | Br-TANGO | Brc1cc2C(=O)c3cc(Br)cc4C(=O)c5cc(Br)cc6C(=O)c(c1)c2N(c34)c56 | rigid |
TPHPOR01 | tetraphenylporphryin | N1C2=CC=C1C(=C1C=CC(=N1)C(=C1NC(=C(c3ccccc3)C3=NC(=C2c2ccccc2)C=C3)C=C1)c1ccccc1)c1ccccc1 | rigid |
ACETAC | acetic acid | CC(O)=O | rigid |
IMAZOL06 | imidazole | N1C=CN=C1 | rigid |
CEBYUD | null | N#CC1=NC(=NS1)C#N | rigid |
CILJIQ | null | Oc1ccc(Br)c(C=O)c1 | rigid |
CUMJOJ | null | O=C1CCC2CCNC(=O)C2N1 | rigid |
DEZDUH | null | FC1(F)CC2C3CC(F)(F)C2(F)C13F | rigid |
DOHFEM | eniluracil | O=C1NC=C(C#C)C(=O)N1 | rigid |
GACGAU | null | O1C=CC2C1OC1OC=CC21 | rigid |
GOLHIB | null | O=C1N2C(CC3CN23)c2ccccc12 | rigid |
HURYUQ | null | C=C1CC2COCC3CC(=O)OC23C1 | rigid |
IHEPUG | null | O=C1NC(=O)C2CCCCC12 | rigid |
LECZOL | null | O1C=Cc2c1c1C=COc1c1C=COc21 | rigid |
NICOAM | nicotinamide | NC(=O)c1cccnc1 | rigid |
ROHBUL | null | O=C1NC2CC(N1)NC(=O)N2 | rigid |
UMIMIO | 6-fluorochromone | Fc1ccc2OC=CC(=O)c2c1 | rigid |
WEXREY | null | N1C=Nc2ncccc12 | rigid |
CAPRYL | capryloactam | O=C1CCCCCCCN1 | rigid |
ACACPD | Pd(acac)2 | CC(=C[C-](C)O1)O[Pd+2]12OC(=C[C-](C)O2)C | rigid |
BPYRUF01 | [Ru(bpy)3]2+(PF6)2 | F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c12n([Ru+2]34(n5c(c6n3cccc6)cccc5)(n7c(c8n4cccc8)cccc7)n9c2cccc9)cccc1 | rigid |
JIVNOV | null | CN1C=CC(=N1)c1ccc(F)cc1 | rigid |
MUBXAM | null | Cc1ccnc(c1)N=C1NC(=O)Nc2ccccc12 | rigid |
VUJBUB | null | c1ccc2c(c1)cnc1c3ccccc3c3c4ccccc4c4ccccc4c3c21 | rigid |
NAVZAO | T1 | O=C1NC(=O)c2cc3C4c5cc6C(=O)NC(=O)c6cc5C(c3cc12)c1cc2C(=O)NC(=O)c2cc41 | rigid |
QAXMEH;QAXMEH02;QAXMEH03;QAXMEH04;QAXMEH05;QAXMEH12;QAXMEH22;QAXMEH31;QAXMEH32;QAXMEH53;QAXMEH57;QAXMEH60 | ROY | CC1=CC(C#N)=C(S1)Nc2c([N+]([O-])=O)cccc2 | flexible |
DORDUM01;DORDUM02;DORDUM03;DORDUM04;DORDUM05;DORDUM06;DORDUM07;DORDUM08;DORDUM09;DORDUM10 | galunisertib | Cc1cccc(n1)C1=NN2CCCC2=C1c1ccnc2ccc(cc12)C(N)=O | flexible |
SUTHAZ16;SUTHAZ05;SUTHAZ17;SUTHAZ18;SUTHAZ19 | sulfathiazole | Nc1ccc(cc1)S(=O)(=O)N=C1NC=CS1 | flexible |
TPPRHC01;TPPRHC02 | chloro-tris(triphenylphosphine)-rhodium(i) | Cl[Rh]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1 | flexible |
BOTHUR | null | COc1cc2C(=C(Sc3nc(c4ccccc4)c(c4ccccc4)c(c1)c23)c1ccccc1)c1ccccc1 | flexible |
MOVZUW | null | N1c2ccc(cc2c2cccnc12)C(c1ccc2Nc3ncccc3c2c1)(c1ccc2Nc3ncccc3c2c1)c1ccc2Nc3ncccc3c2c1 | flexible |
FPAMCA;FPAMCA11;FPAMCA12;FPAMCA13;FPAMCA14;FPAMCA16;FPAMCA17 | flufenamic acid | OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F | flexible |
INDMET;INDMET01;INDMET02;INDMET07;INDMET09 | indomethacin | COc1ccc2N(C(=C(CC(O)=O)c2c1)C)C(=O)c1ccc(Cl)cc1 | flexible |
MELFIT;MELFIT01;MELFIT02;MELFIT04;MELFIT05;MELFIT06;MELFIT07;MELFIT09;MELFIT19 | aripiprazole | Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl | flexible |
YIGPIO;YIGPIO01;YIGPIO04;YIGPIO05;YIGPIO06 | ritonavir | CC(C)C(NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)NC(CC(O)C(Cc1ccccc1)NC(=O)OCC1=CN=CS1)Cc1ccccc1 | flexible |
TEHZIP;TEHZIP03 | itraconazole | CCC(C)N1N=CN(C1=O)c1ccc(cc1)N1CCN(CC1)c1ccc(OCC2COC(CN3C=NC=N3)(O2)c2ccc(Cl)cc2Cl)cc1 | flexible |
DMANTL09;DMANTL08;DMANTL10 | d-mannitol | OCC(O)C(O)C(O)C(O)CO | flexible |
YIGDUP | BPFT | O1C(=CC=C1c1ccc(cc1)c1ccccc1)C1=CC=C(S1)c1ccc(cc1)c1ccccc1 | flexible |
UWEQUL | HOF-TAM-BDA | O=Cc1ccc(nc1)c1ccc(C=Nc2ccc(cc2)C(c2ccc(cc2)N=Cc2ccc(nc2)c2ccc(C=O)cn2)(c2ccc(cc2)N=Cc2ccc(nc2)c2ccc(C=O)cn2)c2ccc(cc2)N=Cc2ccc(nc2)c2ccc(C=O)cn2)cn1 | flexible |
COWZIA | HOF-102 | OC(=O)c1ccc2cc(ccc2c1)c1cc(c2ccc3cc(ccc3c2)C(O)=O)c2ccc3c(cc(c4ccc5cc(ccc5c4)C(O)=O)c4ccc1c2c34)c1ccc2cc(ccc2c1)C(O)=O | flexible |
QUXHAW | null | COc1ccc(cc1)C(C(C=C)c1ccc(cc1)C(F)(F)F)c1ccccc1 | flexible |
CUYGEM | null | CC(C)C1=NNc2cccc(OCC(=O)NCc3ccccn3)c12 | flexible |
YUYLAJ | null | OC(CCCC1=Nc2ccccc2S1)c1ccc(Br)cc1 | flexible |
DABHIC | null | CCOC(=O)CN(c1ccncc1)c1ccc(OC)cc1 | flexible |
HUWPUO | null | O=C(Nc1cccnc1)c1cc(cc(c1)N(=O)=O)N(=O)=O | flexible |
QURBEO | null | COc1ccccc1C(=O)NC1CCCCC1N(C)C | flexible |
QUTZUE | null | CCOC(=O)C1C2=C(c3ccccc3N2S(=O)(=O)c2ccc(C)cc2)C2=C1c1ccccc1N(Cc1ccccc1)C2=O | flexible |
MUSXUX | null | O=Cc1ccc(cc1)C1=CN(c2ccccc2)c2ncnc(c3ccc(C=O)cc3)c12 | flexible |
CABFIZ | null | OC1C(CCC1Cc1ccccc1)Cc1ccccc1 | flexible |
MUSYAE | null | O=Cc1ccc(cc1)c1nc2C=CN(c3ccccc3)c2c(n1)c1ccc(C=O)cc1 | flexible |
CAFHUR | null | CC(C)C1CCC(C)CC1OC(=O)Oc1ccc2cc(C=C)ccc2c1 | flexible |
CUYVUR | null | CC1CCC(Br)C2(CCC(=O)O2)C1(C)CC(C)=O.CC1CCC(Br)C2(CCC(=O)O2)C1(C)CC(C)=O | flexible |
JABXIY | null | O=C1CCC(CC1Oc1nc(nc2ccccc12)c1ccccc1)c1ccccc1 | flexible |
CUYWAY | null | CC1CC(O)C=C2CCC(OC(C)=O)C(C(C)=COC(C)=O)C12C.CC1CC(O)C=C2CCC(OC(C)=O)C(C(C)=COC(C)=O)C12C | flexible |
QURPUS | null | OCC1(CO)CC2C(C1)C(=C)CN2OCc1ccccc1 | flexible |
FACDOH | null | COc1ccc(cc1Br)c1cc(nc(OCC#N)c1C#N)C1=C(Cl)SC(=C1)Cl | flexible |
CUWLIT | null | O=N(=O)c1cc2OCOc2cc1C=NNC(=S)N1CC=CC1 | flexible |
CAFHEB | null | O=C(CN1C=CC=C1C1NC(=O)c2ccccc2N1)c1ccccc1 | flexible |
RUSXEM | null | Brc1c(Br)c(Br)c2[O-][Co]345(Oc6ccccc6C=N3CCCN4=Cc3ccccc3O5)Oc2c1Br.CC[NH+](CC)CC | flexible |
FUVLAN | null | Cc1ccc(cc1C)C(=O)C=CC=CC(=O)c1ccc(C)c(C)c1 | flexible |
BUYWUR | null | CCCCN1c2ccc3ccc4N(CCCC)c5ccc6ccc1c1c6c5c4c3c21 | flexible |
DUVCOQ | null | CCOC(=O)C1=C2Sc3ccccc3C(=O)N2C(=C1)c1ccc(C)cc1.CCOC(=O)C1=C2Sc3ccccc3C(=O)N2C(=C1)c1ccc(C)cc1 | flexible |
DUZTOL | null | O=C(CC1SC(=S)N(C1=O)c1ccccc1)Nc1ccccc1 | flexible |
RUWFAU | null | COc1cccc(CN2C(=O)CC(c3ccccc3)C2(O)c2ccccc2)c1 | flexible |
HUTDOT | null | CSc1ccc(cc1)N=CC1=CSc2ccccc12.CSc1ccc(cc1)N=CC1=CSc2ccccc12 | flexible |
VUZQUG | null | Oc1ccc(cc1)C1=NOC(=N1)CN1c2ccccc2C=C1c1ccc(Cl)cc1 | flexible |
HUTKOA | null | O=CC=C(c1ccccc1)c1ccc(c(C=O)c1)c1ccccc1 | flexible |
MUYRIL | null | CC1=C2CCCCC2=C(N1c1cccc2ccccc12)c1ccc(Cl)c(Cl)c1.CC1=C2CCCCC2=C(N1c1cccc2ccccc12)c1ccc(Cl)c(Cl)c1 | flexible |
QUSQAA | null | Fc1ccc(cc1)C1=CC(=C(S1)C1=C(C=C(S1)c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(F)cc1 | flexible |
MURQUP | null | COC(=O)c1cc(OC)c2OCOc2c1c1c(CO)cc(OC)c2OCOc12 | flexible |
RUTJUP | null | CCOC(=O)c1nc2ccccc2cc1C(=O)c1ccccc1 | flexible |
MUSTIH | null | COc1ccc2c(CCC3C(c4ccc(OC)cc4C23C)c2c(OC)cc(OC)cc2OC)c1 | flexible |
YABFAN | null | c1ccc(cc1)C(c1ccncc1)(c1cncnc1)c1ncccn1 | flexible |
MUZKOL | null | CC1=NN(C(=C1)C)C(=O)C1(CC(C1)(C(=O)c1ccc(Cl)cc1)c1ccccc1)C(F)(F)F | flexible |
HABMUX | null | FC(F)(F)C(OC(=Nc1ccccc1CC=O)c1ccc(cc1)C#N)C(F)(F)F | flexible |
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