*** Testing SMILES *** ### (file: molecules/composition1.mol; options: "composed") ### =================================================== molecule 01: C1(C2CCCC2)=C(C2=NC=CC=C2)C=CC=C1 =================================================== molecule 02: C1(C2CCCCC2)=C(C2=NC=CC=C2)C=CC=C1 =================================================== molecule 03: C1(C2=CC=CC=C2)=C(C2=NC=CC=C2)C=CC=C1 =================================================== molecule 04: C1(C2CCCC2)=C(C2=CN=CC=C2)C=CC=C1 =================================================== molecule 05: C1(C2CCCCC2)=C(C2=CN=CC=C2)C=CC=C1 =================================================== molecule 06: C1(C2=CC=CC=C2)=C(C2=CN=CC=C2)C=CC=C1 =================================================== molecule 07: C1(C2CCCC2)=C(C2=CC=NC=C2)C=CC=C1 =================================================== molecule 08: C1(C2CCCCC2)=C(C2=CC=NC=C2)C=CC=C1 =================================================== molecule 09: C1(C2=CC=CC=C2)=C(C2=CC=NC=C2)C=CC=C1 ### (file: molecules/composition1.mol; options: "source") ### =================================================== molecule 01: C1(C2CCCC2)=C(C2=NC=CC=C2)C=CC=C1 |RG:_R1={C1CCCC1},_R2={C1=NC=CC=C1}| rgroup 1 fragment 1: C1CCCC1 rgroup 2 fragment 1: C1=NC=CC=C1 =================================================== molecule 02: C1(C2CCCCC2)=C(C2=NC=CC=C2)C=CC=C1 |RG:_R1={C1CCCCC1},_R2={C1=NC=CC=C1}| rgroup 1 fragment 1: C1CCCCC1 rgroup 2 fragment 1: C1=NC=CC=C1 =================================================== molecule 03: C1(C2=CC=CC=C2)=C(C2=NC=CC=C2)C=CC=C1 |RG:_R1={C1=CC=CC=C1},_R2={C1=NC=CC=C1}| rgroup 1 fragment 1: C1=CC=CC=C1 rgroup 2 fragment 1: C1=NC=CC=C1 =================================================== molecule 04: C1(C2CCCC2)=C(C2=CN=CC=C2)C=CC=C1 |RG:_R1={C1CCCC1},_R2={C1=CN=CC=C1}| rgroup 1 fragment 1: C1CCCC1 rgroup 2 fragment 1: C1=CN=CC=C1 =================================================== molecule 05: C1(C2CCCCC2)=C(C2=CN=CC=C2)C=CC=C1 |RG:_R1={C1CCCCC1},_R2={C1=CN=CC=C1}| rgroup 1 fragment 1: C1CCCCC1 rgroup 2 fragment 1: C1=CN=CC=C1 =================================================== molecule 06: C1(C2=CC=CC=C2)=C(C2=CN=CC=C2)C=CC=C1 |RG:_R1={C1=CC=CC=C1},_R2={C1=CN=CC=C1}| rgroup 1 fragment 1: C1=CC=CC=C1 rgroup 2 fragment 1: C1=CN=CC=C1 =================================================== molecule 07: C1(C2CCCC2)=C(C2=CC=NC=C2)C=CC=C1 |RG:_R1={C1CCCC1},_R2={C1=CC=NC=C1}| rgroup 1 fragment 1: C1CCCC1 rgroup 2 fragment 1: C1=CC=NC=C1 =================================================== molecule 08: C1(C2CCCCC2)=C(C2=CC=NC=C2)C=CC=C1 |RG:_R1={C1CCCCC1},_R2={C1=CC=NC=C1}| rgroup 1 fragment 1: C1CCCCC1 rgroup 2 fragment 1: C1=CC=NC=C1 =================================================== molecule 09: C1(C2=CC=CC=C2)=C(C2=CC=NC=C2)C=CC=C1 |RG:_R1={C1=CC=CC=C1},_R2={C1=CC=NC=C1}| rgroup 1 fragment 1: C1=CC=CC=C1 rgroup 2 fragment 1: C1=CC=NC=C1 ### (file: molecules/composition1.mol; options: "ordered") ### =================================================== molecule 01: C1(C2CCCC2)=C(C2=NC=CC=C2)C=CC=C1 |RG:_R1={C1CCCC1},_R2={C1=NC=CC=C1}| rgroup 1 fragment 1: C1CCCC1 rgroup 2 fragment 1: C1=NC=CC=C1 =================================================== molecule 02: C1(C2CCCCC2)=C(C2=NC=CC=C2)C=CC=C1 |RG:_R1={C1CCCCC1},_R2={C1=NC=CC=C1}| rgroup 1 fragment 1: C1CCCCC1 rgroup 2 fragment 1: C1=NC=CC=C1 =================================================== molecule 03: C1(C2=CC=CC=C2)=C(C2=NC=CC=C2)C=CC=C1 |RG:_R1={C1=CC=CC=C1},_R2={C1=NC=CC=C1}| rgroup 1 fragment 1: C1=CC=CC=C1 rgroup 2 fragment 1: C1=NC=CC=C1 =================================================== molecule 04: C1(C2CCCC2)=C(C2=CN=CC=C2)C=CC=C1 |RG:_R1={C1CCCC1},_R2={C1=CN=CC=C1}| rgroup 1 fragment 1: C1CCCC1 rgroup 2 fragment 1: C1=CN=CC=C1 =================================================== molecule 05: C1(C2CCCCC2)=C(C2=CN=CC=C2)C=CC=C1 |RG:_R1={C1CCCCC1},_R2={C1=CN=CC=C1}| rgroup 1 fragment 1: C1CCCCC1 rgroup 2 fragment 1: C1=CN=CC=C1 =================================================== molecule 06: C1(C2=CC=CC=C2)=C(C2=CN=CC=C2)C=CC=C1 |RG:_R1={C1=CC=CC=C1},_R2={C1=CN=CC=C1}| rgroup 1 fragment 1: C1=CC=CC=C1 rgroup 2 fragment 1: C1=CN=CC=C1 =================================================== molecule 07: C1(C2CCCC2)=C(C2=CC=NC=C2)C=CC=C1 |RG:_R1={C1CCCC1},_R2={C1=CC=NC=C1}| rgroup 1 fragment 1: C1CCCC1 rgroup 2 fragment 1: C1=CC=NC=C1 =================================================== molecule 08: C1(C2CCCCC2)=C(C2=CC=NC=C2)C=CC=C1 |RG:_R1={C1CCCCC1},_R2={C1=CC=NC=C1}| rgroup 1 fragment 1: C1CCCCC1 rgroup 2 fragment 1: C1=CC=NC=C1 =================================================== molecule 09: C1(C2=CC=CC=C2)=C(C2=CC=NC=C2)C=CC=C1 |RG:_R1={C1=CC=CC=C1},_R2={C1=CC=NC=C1}| rgroup 1 fragment 1: C1=CC=CC=C1 rgroup 2 fragment 1: C1=CC=NC=C1 ### (file: molecules/composition2.mol; options: "composed") ### =================================================== molecule 01: C1(C2CCCC2)=C(C2=NC=CC=C2)C=CC=C1 =================================================== molecule 02: C1(C2CCCCC2)=C(C2=NC=CC=C2)C=CC=C1 =================================================== molecule 03: C1(C2=CC=CC=C2)=C(C2=NC=CC=C2)C=CC=C1 =================================================== molecule 04: C1(C2CCCC2)=C(C2=NC=CC=C2)C=CC=C1 =================================================== molecule 05: C1(C2=NC=CC=C2)=C(C2=NC=CC=C2)C=CC=C1 =================================================== molecule 06: C1(C2CCCC2)=C(C2=CN=CC=C2)C=CC=C1 =================================================== molecule 07: C1(C2CCCCC2)=C(C2=CN=CC=C2)C=CC=C1 =================================================== molecule 08: C1(C2=CC=CC=C2)=C(C2=CN=CC=C2)C=CC=C1 =================================================== molecule 09: C1(C2CCCC2)=C(C2=CN=CC=C2)C=CC=C1 =================================================== molecule 10: C1(C2=NC=CC=C2)=C(C2=CN=CC=C2)C=CC=C1 =================================================== molecule 11: C1(C2CCCC2)=C(C2=CC=NC=C2)C=CC=C1 =================================================== molecule 12: C1(C2CCCCC2)=C(C2=CC=NC=C2)C=CC=C1 =================================================== molecule 13: C1(C2=CC=CC=C2)=C(C2=CC=NC=C2)C=CC=C1 =================================================== molecule 14: C1(C2CCCC2)=C(C2=CC=NC=C2)C=CC=C1 =================================================== molecule 15: C1(C2=NC=CC=C2)=C(C2=CC=NC=C2)C=CC=C1 ### (file: molecules/composition2.mol; options: "source") ### =================================================== molecule 01: C1(C2CCCC2)=C(C2=NC=CC=C2)C=CC=C1 |RG:_R1={C1CCCC1},_R2={C1=NC=CC=C1}| rgroup 1 fragment 1: C1CCCC1 rgroup 2 fragment 1: C1=NC=CC=C1 =================================================== molecule 02: C1(C2CCCCC2)=C(C2=NC=CC=C2)C=CC=C1 |RG:_R1={C1CCCCC1},_R2={C1=NC=CC=C1}| rgroup 1 fragment 1: C1CCCCC1 rgroup 2 fragment 1: C1=NC=CC=C1 =================================================== molecule 03: C1(C2=CC=CC=C2)=C(C2=NC=CC=C2)C=CC=C1 |RG:_R1={C1=CC=CC=C1},_R2={C1=NC=CC=C1}| rgroup 1 fragment 1: C1=CC=CC=C1 rgroup 2 fragment 1: C1=NC=CC=C1 =================================================== molecule 04: C1(C2CCCC2)=C(C2=NC=CC=C2)C=CC=C1 |RG:_R1={C1=NC=CC=C1},_R2={C1CCCC1}| rgroup 1 fragment 1: C1=NC=CC=C1 rgroup 2 fragment 1: C1CCCC1 =================================================== molecule 05: C1(C2=NC=CC=C2)=C(C2=NC=CC=C2)C=CC=C1 |RG:_R1={C1=NC=CC=C1},_R2={C1=NC=CC=C1}| rgroup 1 fragment 1: C1=NC=CC=C1 rgroup 2 fragment 1: C1=NC=CC=C1 =================================================== molecule 06: C1(C2CCCC2)=C(C2=CN=CC=C2)C=CC=C1 |RG:_R1={C1CCCC1},_R2={C1=CN=CC=C1}| rgroup 1 fragment 1: C1CCCC1 rgroup 2 fragment 1: C1=CN=CC=C1 =================================================== molecule 07: C1(C2CCCCC2)=C(C2=CN=CC=C2)C=CC=C1 |RG:_R1={C1CCCCC1},_R2={C1=CN=CC=C1}| rgroup 1 fragment 1: C1CCCCC1 rgroup 2 fragment 1: C1=CN=CC=C1 =================================================== molecule 08: C1(C2=CC=CC=C2)=C(C2=CN=CC=C2)C=CC=C1 |RG:_R1={C1=CC=CC=C1},_R2={C1=CN=CC=C1}| rgroup 1 fragment 1: C1=CC=CC=C1 rgroup 2 fragment 1: C1=CN=CC=C1 =================================================== molecule 09: C1(C2CCCC2)=C(C2=CN=CC=C2)C=CC=C1 |RG:_R1={C1=CN=CC=C1},_R2={C1CCCC1}| rgroup 1 fragment 1: C1=CN=CC=C1 rgroup 2 fragment 1: C1CCCC1 =================================================== molecule 10: C1(C2=NC=CC=C2)=C(C2=CN=CC=C2)C=CC=C1 |RG:_R1={C1=CN=CC=C1},_R2={C1=NC=CC=C1}| rgroup 1 fragment 1: C1=CN=CC=C1 rgroup 2 fragment 1: C1=NC=CC=C1 =================================================== molecule 11: C1(C2CCCC2)=C(C2=CC=NC=C2)C=CC=C1 |RG:_R1={C1CCCC1},_R2={C1=CC=NC=C1}| rgroup 1 fragment 1: C1CCCC1 rgroup 2 fragment 1: C1=CC=NC=C1 =================================================== molecule 12: C1(C2CCCCC2)=C(C2=CC=NC=C2)C=CC=C1 |RG:_R1={C1CCCCC1},_R2={C1=CC=NC=C1}| rgroup 1 fragment 1: C1CCCCC1 rgroup 2 fragment 1: C1=CC=NC=C1 =================================================== molecule 13: C1(C2=CC=CC=C2)=C(C2=CC=NC=C2)C=CC=C1 |RG:_R1={C1=CC=CC=C1},_R2={C1=CC=NC=C1}| rgroup 1 fragment 1: C1=CC=CC=C1 rgroup 2 fragment 1: C1=CC=NC=C1 =================================================== molecule 14: C1(C2CCCC2)=C(C2=CC=NC=C2)C=CC=C1 |RG:_R1={C1=CC=NC=C1},_R2={C1CCCC1}| rgroup 1 fragment 1: C1=CC=NC=C1 rgroup 2 fragment 1: C1CCCC1 =================================================== molecule 15: C1(C2=NC=CC=C2)=C(C2=CC=NC=C2)C=CC=C1 |RG:_R1={C1=CC=NC=C1},_R2={C1=NC=CC=C1}| rgroup 1 fragment 1: C1=CC=NC=C1 rgroup 2 fragment 1: C1=NC=CC=C1 ### (file: molecules/composition2.mol; options: "ordered") ### =================================================== molecule 01: C1(C2CCCC2)=C(C2=NC=CC=C2)C=CC=C1 |RG:_R1={C1CCCC1},_R2={C1=NC=CC=C1}| rgroup 1 fragment 1: C1CCCC1 rgroup 2 fragment 1: C1=NC=CC=C1 =================================================== molecule 02: C1(C2CCCCC2)=C(C2=NC=CC=C2)C=CC=C1 |RG:_R1={C1CCCCC1},_R2={C1=NC=CC=C1}| rgroup 1 fragment 1: C1CCCCC1 rgroup 2 fragment 1: C1=NC=CC=C1 =================================================== molecule 03: C1(C2=CC=CC=C2)=C(C2=NC=CC=C2)C=CC=C1 |RG:_R1={C1=CC=CC=C1},_R2={C1=NC=CC=C1}| rgroup 1 fragment 1: C1=CC=CC=C1 rgroup 2 fragment 1: C1=NC=CC=C1 =================================================== molecule 04: C1(C2CCCC2)=C(C2=NC=CC=C2)C=CC=C1 |RG:_R1={C1CCCC1},_R2={C1=NC=CC=C1}| rgroup 1 fragment 1: C1CCCC1 rgroup 2 fragment 1: C1=NC=CC=C1 =================================================== molecule 05: C1(C2=NC=CC=C2)=C(C2=NC=CC=C2)C=CC=C1 |RG:_R1={C1=NC=CC=C1},_R2={C1=NC=CC=C1}| rgroup 1 fragment 1: C1=NC=CC=C1 rgroup 2 fragment 1: C1=NC=CC=C1 =================================================== molecule 06: C1(C2CCCC2)=C(C2=CN=CC=C2)C=CC=C1 |RG:_R1={C1CCCC1},_R2={C1=CN=CC=C1}| rgroup 1 fragment 1: C1CCCC1 rgroup 2 fragment 1: C1=CN=CC=C1 =================================================== molecule 07: C1(C2CCCCC2)=C(C2=CN=CC=C2)C=CC=C1 |RG:_R1={C1CCCCC1},_R2={C1=CN=CC=C1}| rgroup 1 fragment 1: C1CCCCC1 rgroup 2 fragment 1: C1=CN=CC=C1 =================================================== molecule 08: C1(C2=CC=CC=C2)=C(C2=CN=CC=C2)C=CC=C1 |RG:_R1={C1=CC=CC=C1},_R2={C1=CN=CC=C1}| rgroup 1 fragment 1: C1=CC=CC=C1 rgroup 2 fragment 1: C1=CN=CC=C1 =================================================== molecule 09: C1(C2CCCC2)=C(C2=CN=CC=C2)C=CC=C1 |RG:_R1={C1CCCC1},_R2={C1=CN=CC=C1}| rgroup 1 fragment 1: C1CCCC1 rgroup 2 fragment 1: C1=CN=CC=C1 =================================================== molecule 10: C1(C2=NC=CC=C2)=C(C2=CN=CC=C2)C=CC=C1 |RG:_R1={C1=NC=CC=C1},_R2={C1=CN=CC=C1}| rgroup 1 fragment 1: C1=NC=CC=C1 rgroup 2 fragment 1: C1=CN=CC=C1 =================================================== molecule 11: C1(C2CCCC2)=C(C2=CC=NC=C2)C=CC=C1 |RG:_R1={C1CCCC1},_R2={C1=CC=NC=C1}| rgroup 1 fragment 1: C1CCCC1 rgroup 2 fragment 1: C1=CC=NC=C1 =================================================== molecule 12: C1(C2CCCCC2)=C(C2=CC=NC=C2)C=CC=C1 |RG:_R1={C1CCCCC1},_R2={C1=CC=NC=C1}| rgroup 1 fragment 1: C1CCCCC1 rgroup 2 fragment 1: C1=CC=NC=C1 =================================================== molecule 13: C1(C2=CC=CC=C2)=C(C2=CC=NC=C2)C=CC=C1 |RG:_R1={C1=CC=CC=C1},_R2={C1=CC=NC=C1}| rgroup 1 fragment 1: C1=CC=CC=C1 rgroup 2 fragment 1: C1=CC=NC=C1 =================================================== molecule 14: C1(C2CCCC2)=C(C2=CC=NC=C2)C=CC=C1 |RG:_R1={C1CCCC1},_R2={C1=CC=NC=C1}| rgroup 1 fragment 1: C1CCCC1 rgroup 2 fragment 1: C1=CC=NC=C1 =================================================== molecule 15: C1(C2=NC=CC=C2)=C(C2=CC=NC=C2)C=CC=C1 |RG:_R1={C1=NC=CC=C1},_R2={C1=CC=NC=C1}| rgroup 1 fragment 1: C1=NC=CC=C1 rgroup 2 fragment 1: C1=CC=NC=C1 ### (file: molecules/composition3.mol; options: "composed") ### =================================================== molecule 01: C1(C2CCCC2)=C(C2CCCC2)C=CC=C1 =================================================== molecule 02: C1(C2CCCCC2)=C(C2CCCC2)C=CC=C1 =================================================== molecule 03: C1(C2=CC=CC=C2)=C(C2CCCC2)C=CC=C1 =================================================== molecule 04: C1(C2CCCC2)=C(C2CCCCC2)C=CC=C1 =================================================== molecule 05: C1(C2CCCCC2)=C(C2CCCCC2)C=CC=C1 =================================================== molecule 06: C1(C2=CC=CC=C2)=C(C2CCCCC2)C=CC=C1 =================================================== molecule 07: C1(C2CCCC2)=C(C2=CC=CC=C2)C=CC=C1 =================================================== molecule 08: C1(C2CCCCC2)=C(C2=CC=CC=C2)C=CC=C1 =================================================== molecule 09: C1(C2=CC=CC=C2)=C(C2=CC=CC=C2)C=CC=C1 ### (file: molecules/composition3.mol; options: "source") ### =================================================== molecule 01: C1(C2CCCC2)=C(C2CCCC2)C=CC=C1 |RG:_R1={C1CCCC1},{C1CCCC1}| rgroup 1 fragment 1: C1CCCC1 fragment 2: C1CCCC1 =================================================== molecule 02: C1(C2CCCCC2)=C(C2CCCC2)C=CC=C1 |RG:_R1={C1CCCC1},{C1CCCCC1}| rgroup 1 fragment 1: C1CCCC1 fragment 2: C1CCCCC1 =================================================== molecule 03: C1(C2=CC=CC=C2)=C(C2CCCC2)C=CC=C1 |RG:_R1={C1CCCC1},{C1=CC=CC=C1}| rgroup 1 fragment 1: C1CCCC1 fragment 2: C1=CC=CC=C1 =================================================== molecule 04: C1(C2CCCC2)=C(C2CCCCC2)C=CC=C1 |RG:_R1={C1CCCC1},{C1CCCCC1}| rgroup 1 fragment 1: C1CCCC1 fragment 2: C1CCCCC1 =================================================== molecule 05: C1(C2CCCCC2)=C(C2CCCCC2)C=CC=C1 |RG:_R1={C1CCCCC1},{C1CCCCC1}| rgroup 1 fragment 1: C1CCCCC1 fragment 2: C1CCCCC1 =================================================== molecule 06: C1(C2=CC=CC=C2)=C(C2CCCCC2)C=CC=C1 |RG:_R1={C1CCCCC1},{C1=CC=CC=C1}| rgroup 1 fragment 1: C1CCCCC1 fragment 2: C1=CC=CC=C1 =================================================== molecule 07: C1(C2CCCC2)=C(C2=CC=CC=C2)C=CC=C1 |RG:_R1={C1CCCC1},{C1=CC=CC=C1}| rgroup 1 fragment 1: C1CCCC1 fragment 2: C1=CC=CC=C1 =================================================== molecule 08: C1(C2CCCCC2)=C(C2=CC=CC=C2)C=CC=C1 |RG:_R1={C1CCCCC1},{C1=CC=CC=C1}| rgroup 1 fragment 1: C1CCCCC1 fragment 2: C1=CC=CC=C1 =================================================== molecule 09: C1(C2=CC=CC=C2)=C(C2=CC=CC=C2)C=CC=C1 |RG:_R1={C1=CC=CC=C1},{C1=CC=CC=C1}| rgroup 1 fragment 1: C1=CC=CC=C1 fragment 2: C1=CC=CC=C1 ### (file: molecules/composition3.mol; options: "ordered") ### =================================================== molecule 01: C1(C2CCCC2)=C(C2CCCC2)C=CC=C1 |RG:_R1={C1CCCC1},_R2={C1CCCC1}| rgroup 1 fragment 1: C1CCCC1 rgroup 2 fragment 1: C1CCCC1 =================================================== molecule 02: C1(C2CCCCC2)=C(C2CCCC2)C=CC=C1 |RG:_R1={C1CCCCC1},_R2={C1CCCC1}| rgroup 1 fragment 1: C1CCCCC1 rgroup 2 fragment 1: C1CCCC1 =================================================== molecule 03: C1(C2=CC=CC=C2)=C(C2CCCC2)C=CC=C1 |RG:_R1={C1=CC=CC=C1},_R2={C1CCCC1}| rgroup 1 fragment 1: C1=CC=CC=C1 rgroup 2 fragment 1: C1CCCC1 =================================================== molecule 04: C1(C2CCCC2)=C(C2CCCCC2)C=CC=C1 |RG:_R1={C1CCCC1},_R2={C1CCCCC1}| rgroup 1 fragment 1: C1CCCC1 rgroup 2 fragment 1: C1CCCCC1 =================================================== molecule 05: C1(C2CCCCC2)=C(C2CCCCC2)C=CC=C1 |RG:_R1={C1CCCCC1},_R2={C1CCCCC1}| rgroup 1 fragment 1: C1CCCCC1 rgroup 2 fragment 1: C1CCCCC1 =================================================== molecule 06: C1(C2=CC=CC=C2)=C(C2CCCCC2)C=CC=C1 |RG:_R1={C1=CC=CC=C1},_R2={C1CCCCC1}| rgroup 1 fragment 1: C1=CC=CC=C1 rgroup 2 fragment 1: C1CCCCC1 =================================================== molecule 07: C1(C2CCCC2)=C(C2=CC=CC=C2)C=CC=C1 |RG:_R1={C1CCCC1},_R2={C1=CC=CC=C1}| rgroup 1 fragment 1: C1CCCC1 rgroup 2 fragment 1: C1=CC=CC=C1 =================================================== molecule 08: C1(C2CCCCC2)=C(C2=CC=CC=C2)C=CC=C1 |RG:_R1={C1CCCCC1},_R2={C1=CC=CC=C1}| rgroup 1 fragment 1: C1CCCCC1 rgroup 2 fragment 1: C1=CC=CC=C1 =================================================== molecule 09: C1(C2=CC=CC=C2)=C(C2=CC=CC=C2)C=CC=C1 |RG:_R1={C1=CC=CC=C1},_R2={C1=CC=CC=C1}| rgroup 1 fragment 1: C1=CC=CC=C1 rgroup 2 fragment 1: C1=CC=CC=C1