| CSD_ID,name,smiles,set |
| 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,,N#CC1=NC(=NS1)C#N,rigid |
| CILJIQ,,Oc1ccc(Br)c(C=O)c1,rigid |
| CUMJOJ,,O=C1CCC2CCNC(=O)C2N1,rigid |
| DEZDUH,,FC1(F)CC2C3CC(F)(F)C2(F)C13F,rigid |
| DOHFEM,eniluracil,O=C1NC=C(C#C)C(=O)N1,rigid |
| GACGAU,,O1C=CC2C1OC1OC=CC21,rigid |
| GOLHIB,,O=C1N2C(CC3CN23)c2ccccc12,rigid |
| HURYUQ,,C=C1CC2COCC3CC(=O)OC23C1,rigid |
| IHEPUG,,O=C1NC(=O)C2CCCCC12,rigid |
| LECZOL,,O1C=Cc2c1c1C=COc1c1C=COc21,rigid |
| NICOAM,nicotinamide,NC(=O)c1cccnc1,rigid |
| ROHBUL,,O=C1NC2CC(N1)NC(=O)N2,rigid |
| UMIMIO,6-fluorochromone,Fc1ccc2OC=CC(=O)c2c1,rigid |
| WEXREY,,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,,CN1C=CC(=N1)c1ccc(F)cc1,rigid |
| MUBXAM,,Cc1ccnc(c1)N=C1NC(=O)Nc2ccccc12,rigid |
| VUJBUB,,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,,COc1cc2C(=C(Sc3nc(c4ccccc4)c(c4ccccc4)c(c1)c23)c1ccccc1)c1ccccc1,flexible |
| MOVZUW,,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,,COc1ccc(cc1)C(C(C=C)c1ccc(cc1)C(F)(F)F)c1ccccc1,flexible |
| CUYGEM,,CC(C)C1=NNc2cccc(OCC(=O)NCc3ccccn3)c12,flexible |
| YUYLAJ,,OC(CCCC1=Nc2ccccc2S1)c1ccc(Br)cc1,flexible |
| DABHIC,,CCOC(=O)CN(c1ccncc1)c1ccc(OC)cc1,flexible |
| HUWPUO,,O=C(Nc1cccnc1)c1cc(cc(c1)N(=O)=O)N(=O)=O,flexible |
| QURBEO,,COc1ccccc1C(=O)NC1CCCCC1N(C)C,flexible |
| QUTZUE,,CCOC(=O)C1C2=C(c3ccccc3N2S(=O)(=O)c2ccc(C)cc2)C2=C1c1ccccc1N(Cc1ccccc1)C2=O,flexible |
| MUSXUX,,O=Cc1ccc(cc1)C1=CN(c2ccccc2)c2ncnc(c3ccc(C=O)cc3)c12,flexible |
| CABFIZ,,OC1C(CCC1Cc1ccccc1)Cc1ccccc1,flexible |
| MUSYAE,,O=Cc1ccc(cc1)c1nc2C=CN(c3ccccc3)c2c(n1)c1ccc(C=O)cc1,flexible |
| CAFHUR,,CC(C)C1CCC(C)CC1OC(=O)Oc1ccc2cc(C=C)ccc2c1,flexible |
| CUYVUR,,CC1CCC(Br)C2(CCC(=O)O2)C1(C)CC(C)=O.CC1CCC(Br)C2(CCC(=O)O2)C1(C)CC(C)=O,flexible |
| JABXIY,,O=C1CCC(CC1Oc1nc(nc2ccccc12)c1ccccc1)c1ccccc1,flexible |
| CUYWAY,,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,,OCC1(CO)CC2C(C1)C(=C)CN2OCc1ccccc1,flexible |
| FACDOH,,COc1ccc(cc1Br)c1cc(nc(OCC#N)c1C#N)C1=C(Cl)SC(=C1)Cl,flexible |
| CUWLIT,,O=N(=O)c1cc2OCOc2cc1C=NNC(=S)N1CC=CC1,flexible |
| CAFHEB,,O=C(CN1C=CC=C1C1NC(=O)c2ccccc2N1)c1ccccc1,flexible |
| RUSXEM,,Brc1c(Br)c(Br)c2[O-][Co]345(Oc6ccccc6C=N3CCCN4=Cc3ccccc3O5)Oc2c1Br.CC[NH+](CC)CC,flexible |
| FUVLAN,,Cc1ccc(cc1C)C(=O)C=CC=CC(=O)c1ccc(C)c(C)c1,flexible |
| BUYWUR,,CCCCN1c2ccc3ccc4N(CCCC)c5ccc6ccc1c1c6c5c4c3c21,flexible |
| DUVCOQ,,CCOC(=O)C1=C2Sc3ccccc3C(=O)N2C(=C1)c1ccc(C)cc1.CCOC(=O)C1=C2Sc3ccccc3C(=O)N2C(=C1)c1ccc(C)cc1,flexible |
| DUZTOL,,O=C(CC1SC(=S)N(C1=O)c1ccccc1)Nc1ccccc1,flexible |
| RUWFAU,,COc1cccc(CN2C(=O)CC(c3ccccc3)C2(O)c2ccccc2)c1,flexible |
| HUTDOT,,CSc1ccc(cc1)N=CC1=CSc2ccccc12.CSc1ccc(cc1)N=CC1=CSc2ccccc12,flexible |
| VUZQUG,,Oc1ccc(cc1)C1=NOC(=N1)CN1c2ccccc2C=C1c1ccc(Cl)cc1,flexible |
| HUTKOA,,O=CC=C(c1ccccc1)c1ccc(c(C=O)c1)c1ccccc1,flexible |
| MUYRIL,,CC1=C2CCCCC2=C(N1c1cccc2ccccc12)c1ccc(Cl)c(Cl)c1.CC1=C2CCCCC2=C(N1c1cccc2ccccc12)c1ccc(Cl)c(Cl)c1,flexible |
| QUSQAA,,Fc1ccc(cc1)C1=CC(=C(S1)C1=C(C=C(S1)c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(F)cc1,flexible |
| MURQUP,,COC(=O)c1cc(OC)c2OCOc2c1c1c(CO)cc(OC)c2OCOc12,flexible |
| RUTJUP,,CCOC(=O)c1nc2ccccc2cc1C(=O)c1ccccc1,flexible |
| MUSTIH,,COc1ccc2c(CCC3C(c4ccc(OC)cc4C23C)c2c(OC)cc(OC)cc2OC)c1,flexible |
| YABFAN,,c1ccc(cc1)C(c1ccncc1)(c1cncnc1)c1ncccn1,flexible |
| MUZKOL,,CC1=NN(C(=C1)C)C(=O)C1(CC(C1)(C(=O)c1ccc(Cl)cc1)c1ccccc1)C(F)(F)F,flexible |
| HABMUX,,FC(F)(F)C(OC(=Nc1ccccc1CC=O)c1ccc(cc1)C#N)C(F)(F)F,flexible |
| OBEQUJ,XVI,[N-]=[N+]=C1C=CC=CC1=O,comp5 |
| OBEQOD,XVII,Clc1c(Cl)cc([N+]([O-])=O)c([N+]([O-])=O)c1,comp5 |
| OBEQET,XVIII,CC(C(S(=O)(c1ccc(Cl)cc1)=O)=[N+]=[N-])=O,comp5 |
| OBEQIX,XX,Cc1ccc(cc1)S(=O)(=O)C1=C(C)N=C(S1)c1ccc(NC(=O)OCc2ccccc2)cc1,comp5 |
| XATJOT,XIX,[nH+]1cccc2cccnc12.OC(=O)C=CC(=O)[O-],comp5 |
| KONTIQ;KONTIQ01;KONTIQ03;KONTIQ04,XXI,O.OC(=O)c1cc(O)c(O)c(O)c1,comp5 |
| NACJAF,XXII,N#CC1=C2SC(=C(SC2=NS1)C#N)C#N,comp6 |
| XAFPAY;XAFPAY01;XAFPAY02;XAFPAY03;XAFPAY04,XXIII,OC(=O)c1ccccc1Nc1ccc(CCc2ccc(Cl)c(Cl)c2)cc1,comp6 |
| XAFQIH,XXVI,Clc1ccccc1C(=O)Nc1ccc2ccccc2c1c1c(NC(=O)c2ccccc2Cl)ccc2ccccc12,comp6 |
| XAFQON,XXIV,[Cl-].NC(=[NH2+])SC=CC(O)=O.O,comp6 |
| XAFQAZ01,XXV,OC(c1cc([N+]([O-])=O)cc([N+]([O-])=O)c1)=O.Cc2cc3c(N4CN(c5c(C4)cc(C)cc5)C3)cc2,comp6 |
| XIFZOF01,XXVII,CC(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3cc(I)c(I)cc3cc12)(C(C)C)C(C)C,comp7 |
| OJIGOG01,XXVIII,Cl[Cu](Cl)([NH]=C(c1ccccc1)c1ccccc1)[NH]=C(c1ccccc1)c1ccccc1,comp7 |
| FASMEV,XXIX,COC(=O)c1ccccc1N,comp7 |
| ZEHFUR;ZEHFUR01;ZEHFUR02,XXXI,CC1(C)CC(=NO1)S(=O)(=O)C(F)(F)c1ccccc1F,comp7 |
| JEKVII;JEKVII01,XXXII,CSc1ccc(OC(F)F)c(c1)C1=NN(CC(=O)N2CCC(CC2)N2CCOCC2)C=C1NC(=O)C1=C2N=CC=CN2N=C1,comp7 |
| MIVZEA,XXX_2:1,Cc1nc(C)c(C)nc1C.CCCCCc1cc(O)c2c(OC(C)(C)c3ccc(C)cc23)c1.CCCCCc1cc(O)c2c(OC(C)(C)c3ccc(C)cc23)c1,comp7 |
| MIVZIE,XXX_1:1,CCCCCc1cc(O)c2c(OC(C)(C)c3ccc(C)cc23)c1.Cc1nc(C)c(C)nc1C,comp7 |
| ZEGWAN;ZEGWAN01,XXXIII,CC1=CC(=NO1)[N-]S(=O)(=O)c1ccc(N)cc1.[NH2+]1CCOCC1,comp7 |
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