C6H12O7 MOLSOFT 06181908472D 13 12 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 O 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.5000 1.2124 0.0000 C 0 0 2 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 C 0 0 2 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 C 0 0 1 6.3000 1.2124 0.0000 O 0 0 0 6.3000 3.6373 0.0000 C 0 0 2 5.6000 4.8497 0.0000 O 0 0 0 7.7000 3.6373 0.0000 C 0 0 0 8.4000 2.4249 0.0000 O 0 0 0 8.4000 4.8497 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 1 1 3 5 1 5 6 1 6 5 7 1 7 8 1 6 7 9 1 9 10 1 6 9 11 1 11 12 2 11 13 1 M END > 2020485 > -30.295 > Aksci $$$$ C4H7O5 MOLSOFT 06181908472D 9 8 0 0 1 0 0 0 0 0999 V2000 5.6000 2.4249 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 2 3.5000 1.2124 0.0000 C 0 0 2 2.1000 1.2124 0.0000 C 0 0 0 1.4000 0.0000 0.0000 O 0 0 0 1.4000 2.4249 0.0000 O 0 5 0 4.2000 0.0000 0.0000 O 0 0 0 3.5000 3.6373 0.0000 O 0 0 0 6.3000 3.6373 0.0000 O 0 0 0 4 5 2 4 6 1 3 4 1 3 7 1 1 2 3 1 2 8 1 6 1 2 1 1 9 1 M CHG 1 6 -1 M END > 901063 > -29.62 > Combiblocks $$$$ C12H22O11 MOLSOFT 06181908472D 23 24 0 0 1 0 0 0 0 0999 V2000 -1.4000 0.0000 0.0000 C 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0.7000 1.2124 0.0000 C 0 0 2 2.1000 1.2124 0.0000 C 0 0 1 2.8000 -0.0000 0.0000 C 0 0 1 2.1000 -1.2124 0.0000 C 0 0 1 0.7000 -1.2124 0.0000 O 0 0 0 2.8000 -2.4249 0.0000 O 0 0 0 2.1000 -3.6373 0.0000 C 0 0 2 2.8000 -4.8497 0.0000 C 0 0 1 2.1000 -6.0622 0.0000 O 0 0 0 0.7000 -6.0622 0.0000 C 0 0 2 -0.0000 -4.8497 0.0000 C 0 0 1 0.7000 -3.6373 0.0000 C 0 0 1 -0.0000 -2.4249 0.0000 O 0 0 0 -1.4000 -4.8497 0.0000 O 0 0 0 0.0000 -7.2746 0.0000 O 0 0 0 4.2000 -4.8497 0.0000 C 0 0 0 4.9000 -3.6373 0.0000 O 0 0 0 4.2000 -0.0000 0.0000 O 0 0 0 2.8000 2.4249 0.0000 O 0 0 0 -0.0000 2.4249 0.0000 O 0 0 0 -2.1000 -1.2124 0.0000 O 0 0 0 2 3 1 7 2 1 6 7 1 6 8 1 6 9 8 1 6 9 10 1 11 12 1 14 9 1 14 15 1 1 13 14 1 13 16 1 6 12 13 1 12 17 1 1 10 11 1 10 18 1 6 18 19 1 5 6 1 5 20 1 6 4 5 1 4 21 1 6 3 4 1 3 22 1 1 2 1 1 6 1 23 1 M END > 12404989 > -29.353 > ACROS $$$$ C5H9NO5 MOLSOFT 06181908472D 11 10 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 1 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 1 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 1.2124 0.0000 O 0 0 0 6.3000 3.6373 0.0000 O 0 0 0 1.4000 2.4249 0.0000 C 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 -0.0000 2.4249 0.0000 O 0 0 0 2 1 1 6 3 4 1 4 5 1 1 4 6 1 6 7 2 6 8 1 2 3 1 2 9 1 9 10 2 9 11 1 M END > 895967 > -29.288 > Chemimprex $$$$ C4H9NO5S MOLSOFT 06181908472D 11 10 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 2 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 S 0 0 0 5.6000 3.8249 0.0000 O 0 0 0 5.6000 1.0249 0.0000 O 0 0 0 7.0000 2.4249 0.0000 O 0 0 0 1.4000 2.4249 0.0000 C 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 -0.0000 2.4249 0.0000 O 0 0 0 2 1 1 1 3 4 1 4 5 1 5 6 2 5 7 2 5 8 1 2 3 1 2 9 1 9 10 2 9 11 1 M END > 2545126 > -29.24 > Combiblocks $$$$ C5H8NO4 MOLSOFT 06181908472D 10 9 0 0 1 0 0 0 0 0999 V2000 4.2000 2.4249 0.0000 C 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 0.0000 0.0000 O 0 0 0 1.4000 2.4249 0.0000 O 0 5 0 5.6000 2.4249 0.0000 C 0 0 2 6.3000 3.6373 0.0000 C 0 0 0 5.6000 4.8497 0.0000 O 0 0 0 7.7000 3.6373 0.0000 O 0 5 0 6.3000 1.2124 0.0000 N 0 3 0 2 3 1 3 4 2 3 5 1 1 2 1 1 6 1 7 8 2 7 9 1 6 7 1 6 10 1 6 M CHG 3 5 -1 9 -1 10 1 M END > 895124 > -29.12 > Combiblocks $$$$ C13H20N4O6 MOLSOFT 06181908472D 23 23 0 0 1 0 0 0 0 0999 V2000 -5.6000 -4.8497 0.0000 C 0 0 0 -6.3000 -3.6373 0.0000 C 0 0 2 -5.6000 -2.4249 0.0000 N 0 0 0 -4.2000 -2.4249 0.0000 C 0 0 0 -3.5000 -3.6373 0.0000 O 0 0 0 -3.5000 -1.2124 0.0000 C 0 0 2 -4.2000 -0.0000 0.0000 C 0 0 0 -5.6000 -0.0000 0.0000 C 0 0 0 -6.3000 1.2124 0.0000 C 0 0 0 -5.6000 2.4249 0.0000 N 0 0 0 -7.7000 1.2124 0.0000 O 0 0 0 -2.1000 -1.2124 0.0000 N 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -2.1000 1.2124 0.0000 O 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 3.2870 -1.5229 0.0000 O 0 0 0 0.8229 -1.1326 0.0000 N 0 0 0 -7.7000 -3.6373 0.0000 C 0 0 0 -8.4000 -2.4249 0.0000 O 0 0 0 -8.4000 -4.8497 0.0000 O 0 0 0 2 1 1 1 3 4 1 4 5 2 4 6 1 7 8 1 8 9 1 9 10 1 9 11 2 6 7 1 6 6 12 1 12 13 1 13 14 2 15 13 1 6 15 16 1 16 17 1 17 18 1 18 19 2 20 15 1 18 20 1 2 3 1 2 21 1 21 22 2 21 23 1 M END > 4899658 > -28.828 > Chemimprex $$$$ C6H10O7 MOLSOFT 06181908472D 13 13 0 0 1 0 0 0 0 0999 V2000 -2.1000 1.2124 0.0000 O 0 0 0 -1.4000 0.0000 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 O 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0.7000 1.2124 0.0000 O 0 0 0 2.1000 1.2124 0.0000 C 0 0 1 2.8000 2.4249 0.0000 O 0 0 0 2.8000 -0.0000 0.0000 C 0 0 2 4.2000 -0.0000 0.0000 O 0 0 0 2.1000 -1.2124 0.0000 C 0 0 1 2.8000 -2.4249 0.0000 O 0 0 0 0.7000 -1.2124 0.0000 C 0 0 2 -0.0000 -2.4249 0.0000 O 0 0 0 1 2 2 2 3 1 4 2 1 1 4 5 1 5 6 1 6 7 1 1 6 8 1 8 9 1 6 8 10 1 10 11 1 1 12 4 1 10 12 1 12 13 1 6 M END > 4097543 > -28.657 > ACROS $$$$ C10H17N3O6S MOLSOFT 06181908472D 20 19 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 1 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 1.2124 0.0000 O 0 0 0 6.3000 3.6373 0.0000 N 0 0 0 7.7000 3.6373 0.0000 C 0 0 1 8.4000 2.4249 0.0000 C 0 0 0 9.8000 2.4249 0.0000 S 0 0 0 8.4000 4.8497 0.0000 C 0 0 0 7.7000 6.0622 0.0000 O 0 0 0 9.8000 4.8497 0.0000 N 0 0 0 10.5000 6.0622 0.0000 C 0 0 0 11.9000 6.0622 0.0000 C 0 0 0 12.6000 4.8497 0.0000 O 0 0 0 12.6000 7.2746 0.0000 O 0 0 0 1.4000 2.4249 0.0000 C 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 -0.0000 2.4249 0.0000 O 0 0 0 2 1 1 6 3 4 1 4 5 1 5 6 2 5 7 1 7 8 1 9 10 1 8 9 1 8 11 1 6 11 12 2 11 13 1 13 14 1 14 15 1 15 16 2 15 17 1 2 3 1 2 18 1 18 19 2 18 20 1 M END > 3830891 > -28.55 > Chemimprex $$$$ C6H9NO4 MOLSOFT 06181908472D 11 11 0 0 1 0 0 0 0 0999 V2000 -1.4000 -2.4249 0.0000 O 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -3.5000 -1.2124 0.0000 O 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 1 3.2870 1.5229 0.0000 O 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 0.3903 -2.4641 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 1 7 8 1 1 7 9 1 10 5 1 9 10 1 10 11 2 M END > 12647822 > -28.516 > Combiblocks $$$$ C4H7NO4 MOLSOFT 06181908472D 9 8 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 2 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 O 0 0 0 1.4000 2.4249 0.0000 C 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 -0.0000 2.4249 0.0000 O 0 0 0 2 1 1 1 3 4 1 4 5 2 4 6 1 2 3 1 2 7 1 7 8 2 7 9 1 M END > 895218 > -28.265 > Aksci $$$$ C7H7NO4 MOLSOFT 06181908472D 12 12 0 0 0 0 0 0 0 0999 V2000 -4.2000 -0.0000 0.0000 O 0 0 0 -3.5000 -1.2124 0.0000 C 0 0 0 -4.2000 -2.4249 0.0000 O 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 0.3903 2.4641 0.0000 O 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 0.3903 -2.4641 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 1 7 8 2 7 9 1 9 10 2 11 6 1 10 11 1 11 12 2 M END > 2168675 > -28.192 > Combiblocks $$$$ C5H6N2O4 MOLSOFT 06181908472D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.4000 -2.4249 0.0000 O 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -3.5000 -1.2124 0.0000 O 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 0.3903 2.4641 0.0000 O 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 N 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 0.3903 -2.4641 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 2 6 8 1 8 9 1 10 5 1 9 10 1 10 11 2 M END > 3394130 > -28.124 > Enamine $$$$ C6H11NO4 MOLSOFT 06181908472D 11 10 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 N 0 0 0 3.5000 1.2124 0.0000 C 0 0 2 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 5.6000 4.8497 0.0000 O 0 0 0 7.7000 3.6373 0.0000 O 0 0 0 4.2000 0.0000 0.0000 C 0 0 0 3.5000 -1.2124 0.0000 O 0 0 0 5.6000 0.0000 0.0000 O 0 0 0 1 2 1 2 3 1 4 5 1 5 6 1 6 7 2 6 8 1 3 4 1 6 3 9 1 9 10 2 9 11 1 M END > 1701273 > -28.01 > Aksci $$$$ C4H8O5 MOLSOFT 06181908472D 9 8 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 O 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 1 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 C 0 0 2 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 6 4 6 1 6 7 1 6 6 8 1 8 9 1 M END > 901060 > -27.853 > Sialbb $$$$ C7H9NO4 MOLSOFT 06181908472D 12 12 0 0 0 0 0 0 0 0999 V2000 -4.2000 -0.0000 0.0000 O 0 0 0 -3.5000 -1.2124 0.0000 C 0 0 0 -4.2000 -2.4249 0.0000 O 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 0.3903 2.4641 0.0000 O 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 0.3903 -2.4641 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 1 7 8 2 7 9 1 9 10 1 11 6 1 10 11 1 11 12 2 M END > 1688948 > -27.751 > Aksci $$$$ C5H10O6 MOLSOFT 06181908472D 11 10 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 O 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 1 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 C 0 0 2 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 C 0 0 1 6.3000 1.2124 0.0000 O 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 7.7000 3.6373 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 6 4 6 1 6 7 1 6 6 8 1 8 9 1 6 8 10 1 10 11 1 M END > 895291 > -27.671 > Sialbb $$$$ C4H9NO4S MOLSOFT 06181908472D 10 9 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 N 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 O 0 0 0 1.4000 2.4249 0.0000 S 0 0 0 0.1876 1.7249 0.0000 C 0 0 0 2.6124 3.1249 0.0000 O 0 0 0 0.7000 3.6373 0.0000 O 0 0 0 1 2 1 3 4 1 4 5 2 4 6 1 2 3 1 2 7 1 7 8 1 7 9 2 7 10 2 M END > 4992804 > -27.644 > Combiblocks $$$$ C10H22N2O8S2 MOLSOFT 06181908472D 22 22 0 0 1 0 0 0 0 0999 V2000 -5.4124 -1.7249 0.0000 O 0 0 0 -4.2000 -2.4249 0.0000 S 0 0 0 -2.9876 -3.1249 0.0000 O 0 0 0 -4.9000 -3.6373 0.0000 O 0 0 0 -3.5000 -1.2124 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 2 -1.4000 -2.4249 0.0000 O 0 0 0 -1.4000 0.0000 0.0000 C 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0.7000 1.2124 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 2.8000 -0.0000 0.0000 N 0 0 0 4.2000 -0.0000 0.0000 C 0 0 0 4.9000 1.2124 0.0000 C 0 0 1 4.2000 2.4249 0.0000 O 0 0 0 6.3000 1.2124 0.0000 C 0 0 0 7.0000 2.4249 0.0000 S 0 0 0 5.7876 3.1249 0.0000 O 0 0 0 8.2124 1.7249 0.0000 O 0 0 0 7.7000 3.6373 0.0000 O 0 0 0 2.1000 -1.2124 0.0000 C 0 0 0 0.7000 -1.2124 0.0000 C 0 0 0 1 2 2 2 3 2 2 4 1 2 5 1 5 6 1 6 7 1 1 6 8 1 8 9 1 9 10 1 10 11 1 11 12 1 13 14 1 14 15 1 1 14 16 1 16 17 1 17 18 2 17 19 2 17 20 1 12 13 1 12 21 1 22 9 1 21 22 1 M END > 19370493 > -27.643 > Combiblocks $$$$ C9H12N2O3S MOLSOFT 06181908472D 15 16 0 0 1 0 0 0 0 0999 V2000 -1.4000 -2.4249 0.0000 O 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -3.5000 -1.2124 0.0000 O 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0.8229 1.1326 0.0000 S 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 3.2870 1.5229 0.0000 N 0 0 0 3.2870 2.9229 0.0000 C 0 0 0 4.6185 3.3555 0.0000 C 0 0 0 5.4414 2.2229 0.0000 C 0 0 0 4.6185 1.0903 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 N 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 0.3903 -2.4641 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 5 4 1 1 5 6 1 6 7 1 8 9 1 9 10 1 10 11 1 12 8 1 11 12 1 7 8 1 7 13 2 14 5 1 13 14 1 14 15 2 M END > 4200498 > -27.58 > Enamine $$$$ C12H22O12 MOLSOFT 06181908472D 24 24 0 0 1 0 0 0 0 0999 V2000 -6.3000 1.2124 0.0000 O 0 0 0 -5.6000 2.4249 0.0000 C 0 0 0 -6.3000 3.6373 0.0000 O 0 0 0 -4.2000 2.4249 0.0000 C 0 0 2 -3.5000 3.6373 0.0000 O 0 0 0 -3.5000 1.2124 0.0000 C 0 0 1 -4.2000 0.0000 0.0000 O 0 0 0 -2.1000 1.2124 0.0000 C 0 0 2 -1.4000 0.0000 0.0000 O 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0.7000 1.2124 0.0000 O 0 0 0 2.1000 1.2124 0.0000 C 0 0 2 2.8000 2.4249 0.0000 C 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 2.8000 -0.0000 0.0000 C 0 0 2 4.2000 -0.0000 0.0000 O 0 0 0 2.1000 -1.2124 0.0000 C 0 0 2 2.8000 -2.4249 0.0000 O 0 0 0 0.7000 -1.2124 0.0000 C 0 0 1 -0.0000 -2.4249 0.0000 O 0 0 0 -1.4000 2.4249 0.0000 C 0 0 2 0.0000 2.4249 0.0000 O 0 0 0 -2.1000 3.6373 0.0000 C 0 0 0 -1.4000 4.8497 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 6 4 6 1 6 7 1 6 6 8 1 10 9 1 6 10 11 1 11 12 1 13 14 1 12 13 1 6 12 15 1 15 16 1 6 15 17 1 17 18 1 6 19 10 1 17 19 1 19 20 1 1 8 9 1 1 8 21 1 21 22 1 1 21 23 1 23 24 1 M END > 4215172 > -27.576 > Combiblocks $$$$ C12H22O11 MOLSOFT 06181908472D 23 24 0 0 1 0 0 0 0 0999 V2000 -2.1000 -1.2124 0.0000 O 0 0 0 -1.4000 0.0000 0.0000 C 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0.7000 1.2124 0.0000 O 0 0 0 2.1000 1.2124 0.0000 C 0 0 1 2.8000 2.4249 0.0000 O 0 0 0 2.1000 3.6373 0.0000 C 0 0 2 0.7000 3.6373 0.0000 C 0 0 1 -0.0000 2.4249 0.0000 C 0 0 0 -1.4000 2.4249 0.0000 O 0 0 0 -0.0000 4.8497 0.0000 O 0 0 0 0.7000 6.0622 0.0000 C 0 0 2 -0.0000 7.2746 0.0000 O 0 0 0 2.1000 6.0622 0.0000 C 0 0 2 2.8000 7.2746 0.0000 O 0 0 0 2.8000 4.8497 0.0000 C 0 0 1 4.2000 4.8497 0.0000 O 0 0 0 2.8000 -0.0000 0.0000 C 0 0 2 4.2000 -0.0000 0.0000 O 0 0 0 2.1000 -1.2124 0.0000 C 0 0 1 2.8000 -2.4249 0.0000 O 0 0 0 0.7000 -1.2124 0.0000 C 0 0 2 -0.0000 -2.4249 0.0000 O 0 0 0 1 2 1 3 2 1 1 3 4 1 4 5 1 7 6 1 6 7 8 1 9 10 1 8 9 1 1 8 11 1 11 12 1 12 13 1 6 12 14 1 14 15 1 6 16 7 1 14 16 1 16 17 1 1 5 6 1 1 5 18 1 18 19 1 6 18 20 1 20 21 1 1 22 3 1 20 22 1 22 23 1 6 M END > 3978744 > -27.542 > Combiblocks $$$$ C5H10N2O4 MOLSOFT 06181908472D 11 10 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 1 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 1 3.5000 3.6373 0.0000 N 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 1.2124 0.0000 O 0 0 0 6.3000 3.6373 0.0000 O 0 0 0 1.4000 2.4249 0.0000 C 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 -0.0000 2.4249 0.0000 O 0 0 0 2 1 1 6 3 4 1 4 5 1 1 4 6 1 6 7 2 6 8 1 2 3 1 2 9 1 9 10 2 9 11 1 M END > 1689056 > -27.478 > Aksci $$$$ C10H10N2O3S MOLSOFT 06181908472D 16 17 0 0 0 0 0 0 0 0999 V2000 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 S 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 3.3668 1.4000 0.0000 N 0 0 0 4.5792 0.7000 0.0000 C 0 0 0 4.5792 -0.7000 0.0000 N 0 0 0 5.7917 -1.4000 0.0000 C 0 0 0 7.0041 -0.7000 0.0000 C 0 0 0 7.0041 0.7000 0.0000 O 0 0 0 8.2166 -1.4000 0.0000 O 0 0 0 3.3668 -1.4000 0.0000 C 0 0 0 3.3668 -2.8000 0.0000 O 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 0.3903 -2.4641 0.0000 C 0 0 0 1 2 1 2 3 1 3 4 1 4 5 1 5 6 2 6 7 1 8 9 1 9 10 2 9 11 1 7 8 1 7 12 1 12 13 2 14 4 2 12 14 1 15 2 2 14 15 1 15 16 1 M END > 279657 > -27.468 > Enamine $$$$ C5H9NO4 MOLSOFT 06181908472D 10 9 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 N 0 0 0 3.5000 1.2124 0.0000 C 0 0 2 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 1.2124 0.0000 O 0 0 0 6.3000 3.6373 0.0000 O 0 0 0 4.2000 0.0000 0.0000 C 0 0 0 3.5000 -1.2124 0.0000 O 0 0 0 5.6000 0.0000 0.0000 O 0 0 0 1 2 1 2 3 1 4 5 1 5 6 2 5 7 1 3 4 1 6 3 8 1 8 9 2 8 10 1 M END > 901012 > -27.466 > Sialbb $$$$ C5H8FNO4 MOLSOFT 06181908472D 11 10 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 2 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 2 3.5000 3.6373 0.0000 F 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 1.2124 0.0000 O 0 0 0 6.3000 3.6373 0.0000 O 0 0 0 1.4000 2.4249 0.0000 C 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 -0.0000 2.4249 0.0000 O 0 0 0 2 1 1 1 3 4 1 4 5 1 6 4 6 1 6 7 2 6 8 1 2 3 1 2 9 1 9 10 2 9 11 1 M END > 2169443 > -27.435 > Synquest $$$$ C5H9NO4 MOLSOFT 06181908472D 10 9 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 1 1.4000 2.4249 0.0000 C 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 -0.0000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 2 4.2000 0.0000 0.0000 N 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 O 0 0 0 2 1 1 1 3 4 2 3 5 1 2 3 1 2 6 1 6 7 1 1 6 8 1 8 9 2 8 10 1 M END > 1677331 > -27.431 > Sialbb $$$$ C4H8O4 MOLSOFT 06181908472D 8 7 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 1 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 1 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 O 0 0 0 2 1 1 1 2 3 1 2 4 1 4 5 1 6 4 6 1 6 7 2 6 8 1 M END > 1695857 > -27.359 > Sialbb $$$$ C7H10O3 MOLSOFT 06181908472D 10 10 0 0 1 0 0 0 0 0999 V2000 -1.4000 -2.4249 0.0000 O 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -3.5000 -1.2124 0.0000 O 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 0.3903 -2.4641 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 5 4 1 1 5 6 1 6 7 1 7 8 1 9 5 1 8 9 1 9 10 2 M END > 403346 > -27.341 > Alfa $$$$ C10H19N5O5 MOLSOFT 06181908472D 20 19 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 N 0 0 0 3.5000 1.2124 0.0000 N 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 7.7000 3.6373 0.0000 C 0 0 2 8.4000 2.4249 0.0000 N 0 0 0 8.4000 4.8497 0.0000 C 0 0 0 7.7000 6.0622 0.0000 O 0 0 0 9.8000 4.8497 0.0000 N 0 0 0 10.5000 6.0622 0.0000 C 0 0 1 11.9000 6.0622 0.0000 C 0 0 0 12.6000 7.2746 0.0000 C 0 0 0 11.9000 8.4870 0.0000 O 0 0 0 14.0000 7.2746 0.0000 O 0 0 0 9.8000 7.2746 0.0000 C 0 0 0 10.5000 8.4870 0.0000 O 0 0 0 8.4000 7.2746 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 1 7 8 1 8 9 1 1 8 10 1 10 11 2 10 12 1 12 13 1 14 15 1 15 16 2 15 17 1 13 14 1 6 13 18 1 18 19 2 18 20 1 M END > 2384836 > -27.333 > Chemimprex $$$$ C3H7NO4S MOLSOFT 06181908472D 9 8 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 S 0 0 0 3.3124 0.5124 0.0000 O 0 0 0 0.8876 1.9124 0.0000 O 0 0 0 2.8000 2.4249 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 4.9000 3.6373 0.0000 C 0 0 0 4.2000 4.8497 0.0000 O 0 0 0 6.3000 3.6373 0.0000 O 0 0 0 1 2 1 2 3 2 2 4 2 2 5 1 5 6 1 6 7 1 7 8 2 7 9 1 M END > 20244846 > -27.332 > Combiblocks $$$$ C7H12O7 MOLSOFT 06181908472D 14 14 0 0 1 0 0 0 0 0999 V2000 -2.1000 -1.2124 0.0000 C 0 0 0 -1.4000 0.0000 0.0000 O 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0.7000 1.2124 0.0000 O 0 0 0 2.1000 1.2124 0.0000 C 0 0 2 2.8000 2.4249 0.0000 C 0 0 0 4.2000 2.4249 0.0000 O 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 2.8000 -0.0000 0.0000 C 0 0 1 4.2000 -0.0000 0.0000 O 0 0 0 2.1000 -1.2124 0.0000 C 0 0 2 2.8000 -2.4249 0.0000 O 0 0 0 0.7000 -1.2124 0.0000 C 0 0 1 -0.0000 -2.4249 0.0000 O 0 0 0 1 2 1 3 2 1 6 3 4 1 4 5 1 6 7 2 6 8 1 5 6 1 6 5 9 1 9 10 1 1 9 11 1 11 12 1 6 13 3 1 11 13 1 13 14 1 1 M END > 5998328 > -27.331 > Combiblocks $$$$ C3H7NO5S MOLSOFT 06181908472D 10 9 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 1 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 S 0 0 0 5.4124 1.7249 0.0000 O 0 0 0 2.9876 3.1249 0.0000 O 0 0 0 4.9000 3.6373 0.0000 O 0 0 0 1.4000 2.4249 0.0000 C 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 -0.0000 2.4249 0.0000 O 0 0 0 2 1 1 6 3 4 1 4 5 2 4 6 2 4 7 1 2 3 1 2 8 1 8 9 2 8 10 1 M END > 4228276 > -27.308 > Chemimprex $$$$ C7H14O8 MOLSOFT 06181908472D 15 14 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 O 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 2 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 C 0 0 2 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 C 0 0 1 6.3000 1.2124 0.0000 O 0 0 0 6.3000 3.6373 0.0000 C 0 0 2 5.6000 4.8497 0.0000 O 0 0 0 7.7000 3.6373 0.0000 C 0 0 2 8.4000 2.4249 0.0000 O 0 0 0 8.4000 4.8497 0.0000 C 0 0 0 9.8000 4.8497 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 1 4 6 1 6 7 1 6 6 8 1 8 9 1 6 8 10 1 10 11 1 6 10 12 1 12 13 1 1 12 14 1 14 15 1 M END > 1531007 > -27.304 > Aksci $$$$ C20H34O5 MOLSOFT 06181908472D 25 25 0 0 1 0 0 0 0 0999 V2000 -8.4000 -4.8497 0.0000 C 0 0 0 -7.7000 -3.6373 0.0000 C 0 0 0 -6.3000 -3.6373 0.0000 C 0 0 0 -5.6000 -2.4249 0.0000 C 0 0 0 -4.2000 -2.4249 0.0000 C 0 0 0 -3.5000 -1.2124 0.0000 C 0 0 2 -4.2000 -0.0000 0.0000 O 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0.8229 1.1326 0.0000 C 0 0 2 0.3903 2.4641 0.0000 O 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 3.2870 -1.5229 0.0000 O 0 0 0 0.8229 -1.1326 0.0000 C 0 0 2 0.3903 -2.4641 0.0000 C 0 0 0 1.3271 -3.5045 0.0000 C 0 0 0 0.8944 -4.8360 0.0000 C 0 0 0 1.8312 -5.8764 0.0000 C 0 0 0 1.3986 -7.2079 0.0000 C 0 0 0 2.3354 -8.2483 0.0000 C 0 0 0 1.9028 -9.5797 0.0000 C 0 0 0 0.5333 -9.8708 0.0000 O 0 0 0 2.8395 -10.6202 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 7 1 6 6 8 1 8 9 2 10 9 1 1 10 11 1 11 12 1 6 11 13 1 13 14 1 14 15 2 16 10 1 14 16 1 16 17 1 6 17 18 1 18 19 1 19 20 1 20 21 1 21 22 1 22 23 1 23 24 2 23 25 1 M END > 3813088 > -27.256 > ACROS $$$$ C4H7NO5 MOLSOFT 06181908472D 10 9 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 1 1.4000 2.4249 0.0000 C 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 -0.0000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 1 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 O 0 0 0 2 1 1 1 3 4 2 3 5 1 2 3 1 2 6 1 6 7 1 6 6 8 1 8 9 2 8 10 1 M END > 3875092 > -27.254 > Combiblocks $$$$ C4H5NO6S MOLSOFT 06181908472D 12 12 0 0 1 0 0 0 0 0999 V2000 -1.4000 -0.0000 0.0000 O 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 2 3.2870 1.5229 0.0000 S 0 0 0 2.4641 2.6555 0.0000 O 0 0 0 4.1099 0.3903 0.0000 O 0 0 0 4.4196 2.3458 0.0000 O 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 3.2870 -1.5229 0.0000 O 0 0 0 0.8229 -1.1326 0.0000 N 0 0 0 0.3903 -2.4641 0.0000 O 0 0 0 1 2 2 2 3 1 3 4 1 5 6 2 5 7 2 5 8 1 4 5 1 6 4 9 1 9 10 2 11 2 1 9 11 1 11 12 1 M END > 19850151 > -27.242 > Combiblocks $$$$ C3H8O4S MOLSOFT 06181908472D 8 7 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 O 0 0 0 2.1000 1.2124 0.0000 S 0 0 0 3.3124 0.5124 0.0000 O 0 0 0 0.8876 1.9124 0.0000 O 0 0 0 2.8000 2.4249 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 4.9000 3.6373 0.0000 C 0 0 0 6.3000 3.6373 0.0000 O 0 0 0 1 2 2 2 3 2 2 4 1 2 5 1 5 6 1 6 7 1 7 8 1 M END > 1736719 > -27.222 > Chemimprex $$$$ C4H9NO4S MOLSOFT 06181908472D 10 9 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 S 0 0 0 3.3124 0.5124 0.0000 O 0 0 0 0.8876 1.9124 0.0000 O 0 0 0 2.8000 2.4249 0.0000 N 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 4.9000 3.6373 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 7.0000 2.4249 0.0000 O 0 0 0 7.0000 4.8497 0.0000 O 0 0 0 1 2 1 2 3 2 2 4 2 2 5 1 5 6 1 6 7 1 7 8 1 8 9 2 8 10 1 M END > 4992771 > -27.17 > Enamine $$$$ C5H9NO3 MOLSOFT 06181908472D 9 8 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 5.6000 4.8497 0.0000 O 0 0 0 7.7000 3.6373 0.0000 O 0 0 0 1 2 1 2 3 2 2 4 1 4 5 1 5 6 1 6 7 1 7 8 2 7 9 1 M END > 5112884 > -27.12 > Enamine $$$$ C4H7NO4 MOLSOFT 06181908472D 9 8 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 1 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 O 0 0 0 1.4000 2.4249 0.0000 C 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 -0.0000 2.4249 0.0000 O 0 0 0 2 1 1 6 3 4 1 4 5 2 4 6 1 2 3 1 2 7 1 7 8 2 7 9 1 M END > 895032 > -27.117 > Chemimprex $$$$ C6H10N2O4 MOLSOFT 06181908472D 12 11 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 N 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 1.2124 0.0000 O 0 0 0 6.3000 3.6373 0.0000 N 0 0 0 7.7000 3.6373 0.0000 C 0 0 0 8.4000 4.8497 0.0000 C 0 0 0 7.7000 6.0622 0.0000 O 0 0 0 9.8000 4.8497 0.0000 O 0 0 0 1 2 1 2 3 2 2 4 1 4 5 1 5 6 1 6 7 2 6 8 1 8 9 1 9 10 1 10 11 2 10 12 1 M END > 1721185 > -27.109 > Chemimprex $$$$ C5H10O6 MOLSOFT 06181908472D 11 10 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 O 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 1 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 C 0 0 1 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 C 0 0 2 6.3000 1.2124 0.0000 O 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 7.7000 3.6373 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 6 4 6 1 6 7 1 1 6 8 1 8 9 1 1 8 10 1 10 11 1 M END > 895290 > -27.104 > Combiblocks $$$$ C3H7NO5S MOLSOFT 06181908472D 10 9 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 2 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 S 0 0 0 5.4124 1.7249 0.0000 O 0 0 0 2.9876 3.1249 0.0000 O 0 0 0 4.9000 3.6373 0.0000 O 0 0 0 1.4000 2.4249 0.0000 C 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 -0.0000 2.4249 0.0000 O 0 0 0 2 1 1 1 3 4 1 4 5 2 4 6 2 4 7 1 2 3 1 2 8 1 8 9 2 8 10 1 M END > 3861739 > -27.076 > Enamine $$$$ C7H9NO4S2 MOLSOFT 06181908472D 14 14 0 0 0 0 0 0 0 0999 V2000 -3.5000 1.2124 0.0000 C 0 0 0 -2.8000 -0.0000 0.0000 N 0 0 0 -3.5000 -1.2124 0.0000 C 0 0 0 -4.9000 -1.2124 0.0000 C 0 0 0 -5.6000 -0.0000 0.0000 O 0 0 0 -5.6000 -2.4249 0.0000 O 0 0 0 -1.4000 -0.0000 0.0000 S 0 0 0 -1.4000 -1.4000 0.0000 O 0 0 0 -1.4000 1.4000 0.0000 O 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 S 0 0 0 1 2 1 3 4 1 4 5 2 4 6 1 2 3 1 2 7 1 7 8 2 7 9 2 7 10 1 10 11 2 11 12 1 12 13 2 14 10 1 13 14 1 M END > 264950 > -27.049 > Sialbb $$$$ C12H22O11 MOLSOFT 06181908472D 23 24 0 0 1 0 0 0 0 0999 V2000 -2.1000 -1.2124 0.0000 O 0 0 0 -1.4000 0.0000 0.0000 C 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0.7000 1.2124 0.0000 O 0 0 0 2.1000 1.2124 0.0000 C 0 0 2 2.8000 2.4249 0.0000 O 0 0 0 2.8000 -0.0000 0.0000 C 0 0 1 4.2000 -0.0000 0.0000 O 0 0 0 2.1000 -1.2124 0.0000 C 0 0 2 2.8000 -2.4249 0.0000 O 0 0 0 0.7000 -1.2124 0.0000 C 0 0 1 -0.0000 -2.4249 0.0000 O 0 0 0 0.7000 -3.6373 0.0000 C 0 0 2 2.1000 -3.6373 0.0000 O 0 0 0 2.8000 -4.8497 0.0000 C 0 0 2 4.2000 -4.8497 0.0000 C 0 0 0 4.9000 -3.6373 0.0000 O 0 0 0 2.1000 -6.0622 0.0000 C 0 0 2 2.8000 -7.2746 0.0000 O 0 0 0 0.7000 -6.0622 0.0000 C 0 0 2 0.0000 -7.2746 0.0000 O 0 0 0 -0.0000 -4.8497 0.0000 C 0 0 1 -1.4000 -4.8497 0.0000 O 0 0 0 1 2 1 3 2 1 6 3 4 1 4 5 1 5 6 1 6 5 7 1 7 8 1 1 7 9 1 9 10 1 6 11 3 1 9 11 1 11 12 1 1 13 12 1 6 13 14 1 14 15 1 16 17 1 15 16 1 6 15 18 1 18 19 1 6 18 20 1 20 21 1 6 22 13 1 20 22 1 22 23 1 1 M END > 13549339 > -27.031 > Enamine $$$$ C4H7NO5 MOLSOFT 06181908472D 10 9 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 1 1.4000 2.4249 0.0000 C 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 -0.0000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 2 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 O 0 0 0 2 1 1 1 3 4 2 3 5 1 2 3 1 2 6 1 6 7 1 1 6 8 1 8 9 2 8 10 1 M END > 3875091 > -27.03 > Combiblocks $$$$ C5H5NO4S MOLSOFT 06181908472D 11 11 0 0 1 0 0 0 0 0999 V2000 -1.4000 -2.4249 0.0000 O 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -3.5000 -1.2124 0.0000 O 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0.8229 1.1326 0.0000 S 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 3.2870 1.5229 0.0000 O 0 0 0 2.1544 -0.7000 0.0000 N 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 0.3903 -2.4641 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 5 4 1 1 5 6 1 6 7 1 7 8 2 7 9 1 10 5 1 9 10 1 10 11 2 M END > 1292825 > -27.018 > Enamine $$$$ C4H9NO4S MOLSOFT 06181908472D 10 9 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 S 0 0 0 3.3124 0.5124 0.0000 O 0 0 0 0.8876 1.9124 0.0000 O 0 0 0 2.8000 2.4249 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 4.9000 3.6373 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 7.0000 2.4249 0.0000 O 0 0 0 7.0000 4.8497 0.0000 O 0 0 0 1 2 1 2 3 2 2 4 2 2 5 1 5 6 1 6 7 1 7 8 1 8 9 2 8 10 1 M END > 2572488 > -27.016 > Chemimprex $$$$ C9H14N2O4 MOLSOFT 06181908472D 15 15 0 0 1 0 0 0 0 0999 V2000 -2.1000 1.2124 0.0000 N 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 O 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 N 0 0 0 0.3903 -2.4641 0.0000 C 0 0 0 -0.9791 -2.7552 0.0000 O 0 0 0 1.3271 -3.5045 0.0000 C 0 0 0 0.8944 -4.8360 0.0000 C 0 0 0 1.8312 -5.8764 0.0000 C 0 0 0 3.2006 -5.5853 0.0000 O 0 0 0 1.3986 -7.2079 0.0000 O 0 0 0 1 2 1 2 3 2 4 2 1 6 4 5 1 5 6 1 6 7 1 8 4 1 7 8 1 8 9 1 9 10 2 9 11 1 11 12 1 12 13 1 13 14 2 13 15 1 M END > 376527 > -26.994 > Sialbb $$$$ C9H11NO4 MOLSOFT 06181908472D 14 14 0 0 0 0 0 0 0 0999 V2000 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 0.3903 2.4641 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 3.2870 1.5229 0.0000 O 0 0 0 2.1544 -0.7000 0.0000 N 0 0 0 3.2870 -1.5229 0.0000 C 0 0 0 4.5660 -0.9535 0.0000 C 0 0 0 5.6986 -1.7764 0.0000 C 0 0 0 5.5523 -3.1687 0.0000 O 0 0 0 6.9776 -1.2069 0.0000 O 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 0.3903 -2.4641 0.0000 O 0 0 0 1 2 1 2 3 2 3 4 1 3 5 1 5 6 2 5 7 1 8 9 1 9 10 1 10 11 2 10 12 1 7 8 1 13 2 1 7 13 1 13 14 2 M END > 2848786 > -26.994 > Enamine $$$$ C4H7NO3 MOLSOFT 06181908472D 8 7 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 1.2124 0.0000 O 0 0 0 6.3000 3.6373 0.0000 O 0 0 0 1 2 1 2 3 2 2 4 1 4 5 1 5 6 1 6 7 2 6 8 1 M END > 1718820 > -26.983 > Alfa $$$$ C6H6N2O3 MOLSOFT 06181908472D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.4000 -2.4249 0.0000 O 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -3.5000 -1.2124 0.0000 O 0 0 0 -1.4000 0.0000 0.0000 C 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0.7000 1.2124 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 2.8000 -0.0000 0.0000 C 0 0 0 2.1000 -1.2124 0.0000 N 0 0 0 0.7000 -1.2124 0.0000 C 0 0 0 -0.0000 -2.4249 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 4 6 7 4 7 8 4 8 9 4 10 5 4 9 10 4 10 11 2 M END > 819020 > -26.982 > Chemimprex $$$$ C8H16N2O4S2 MOLSOFT 06181908472D 16 15 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 1 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 S 0 0 0 6.3000 3.6373 0.0000 S 0 0 0 7.7000 3.6373 0.0000 C 0 0 0 8.4000 4.8497 0.0000 C 0 0 0 9.8000 4.8497 0.0000 C 0 0 2 10.5000 3.6373 0.0000 N 0 0 0 10.5000 6.0622 0.0000 C 0 0 0 9.8000 7.2746 0.0000 O 0 0 0 11.9000 6.0622 0.0000 O 0 0 0 1.4000 2.4249 0.0000 C 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 -0.0000 2.4249 0.0000 O 0 0 0 2 1 1 6 3 4 1 4 5 1 5 6 1 6 7 1 7 8 1 8 9 1 9 10 1 1 9 11 1 11 12 2 11 13 1 2 3 1 2 14 1 14 15 2 14 16 1 M END > 1529294 > -26.967 > Combiblocks $$$$ C12H22O12 MOLSOFT 06181908472D 24 24 0 0 1 0 0 0 0 0999 V2000 -6.3000 1.2124 0.0000 O 0 0 0 -5.6000 2.4249 0.0000 C 0 0 0 -6.3000 3.6373 0.0000 O 0 0 0 -4.2000 2.4249 0.0000 C 0 0 2 -3.5000 3.6373 0.0000 O 0 0 0 -3.5000 1.2124 0.0000 C 0 0 1 -4.2000 0.0000 0.0000 O 0 0 0 -2.1000 1.2124 0.0000 C 0 0 2 -1.4000 0.0000 0.0000 O 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0.7000 1.2124 0.0000 O 0 0 0 2.1000 1.2124 0.0000 C 0 0 2 2.8000 2.4249 0.0000 C 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 2.8000 -0.0000 0.0000 C 0 0 2 4.2000 -0.0000 0.0000 O 0 0 0 2.1000 -1.2124 0.0000 C 0 0 2 2.8000 -2.4249 0.0000 O 0 0 0 0.7000 -1.2124 0.0000 C 0 0 1 -0.0000 -2.4249 0.0000 O 0 0 0 -1.4000 2.4249 0.0000 C 0 0 1 0.0000 2.4249 0.0000 O 0 0 0 -2.1000 3.6373 0.0000 C 0 0 0 -1.4000 4.8497 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 6 4 6 1 6 7 1 6 6 8 1 10 9 1 6 10 11 1 11 12 1 13 14 1 12 13 1 6 12 15 1 15 16 1 6 15 17 1 17 18 1 6 19 10 1 17 19 1 19 20 1 1 8 9 1 1 8 21 1 21 22 1 6 21 23 1 23 24 1 M END > 12405026 > -26.952 > ACROS $$$$ C6H5NO4 MOLSOFT 06181908472D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.4000 -2.4249 0.0000 O 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -3.5000 -1.2124 0.0000 O 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 0.3903 2.4641 0.0000 O 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 0.3903 -2.4641 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 2 6 8 1 8 9 2 10 5 1 9 10 1 10 11 2 M END > 1510914 > -26.946 > Enamine $$$$ C10H10N2O3S MOLSOFT 06181908472D 16 17 0 0 0 0 0 0 0 0999 V2000 -2.1000 -1.2124 0.0000 C 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 3.3668 1.4000 0.0000 C 0 0 0 3.3668 2.8000 0.0000 O 0 0 0 4.5792 0.7000 0.0000 N 0 0 0 5.7917 1.4000 0.0000 C 0 0 0 5.7917 2.8000 0.0000 C 0 0 0 4.5792 3.5000 0.0000 O 0 0 0 7.0041 3.5000 0.0000 O 0 0 0 4.5792 -0.7000 0.0000 C 0 0 0 3.3668 -1.4000 0.0000 N 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 S 0 0 0 1 2 1 2 3 1 3 4 2 4 5 1 5 6 1 6 7 2 6 8 1 9 10 1 10 11 2 10 12 1 8 9 1 8 13 1 13 14 2 15 5 2 14 15 1 16 3 1 15 16 1 M END > 1944806 > -26.919 > Aksci $$$$ C15H29NO3 MOLSOFT 06181908472D 19 18 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 7.7000 3.6373 0.0000 C 0 0 0 8.4000 4.8497 0.0000 C 0 0 0 9.8000 4.8497 0.0000 C 0 0 0 10.5000 6.0622 0.0000 C 0 0 0 11.9000 6.0622 0.0000 C 0 0 0 12.6000 7.2746 0.0000 C 0 0 0 11.9000 8.4870 0.0000 O 0 0 0 14.0000 7.2746 0.0000 N 0 0 0 14.7000 6.0622 0.0000 C 0 0 0 14.7000 8.4870 0.0000 C 0 0 0 16.1000 8.4870 0.0000 C 0 0 0 16.8000 7.2746 0.0000 O 0 0 0 16.8000 9.6995 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 7 1 7 8 1 8 9 1 9 10 1 10 11 1 11 12 1 12 13 2 12 14 1 14 15 1 14 16 1 16 17 1 17 18 2 17 19 1 M END > 38141468 > -26.919 > ACROS $$$$ C8H15NO4 MOLSOFT 06181908472D 13 12 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 1 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 7.7000 3.6373 0.0000 C 0 0 0 8.4000 4.8497 0.0000 C 0 0 0 7.7000 6.0622 0.0000 O 0 0 0 9.8000 4.8497 0.0000 O 0 0 0 1.4000 2.4249 0.0000 C 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 -0.0000 2.4249 0.0000 O 0 0 0 2 1 1 6 3 4 1 4 5 1 5 6 1 6 7 1 7 8 1 8 9 2 8 10 1 2 3 1 2 11 1 11 12 2 11 13 1 M END > 2384796 > -26.911 > Combiblocks $$$$ C4H8O5 MOLSOFT 06181908472D 9 8 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 O 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 2 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 C 0 0 1 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 1 4 6 1 6 7 1 1 6 8 1 8 9 1 M END > 901061 > -26.895 > Enamine $$$$ C7H12N2O5 MOLSOFT 06181908472D 14 13 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 1 1.4000 2.4249 0.0000 C 0 0 0 -0.0000 2.4249 0.0000 C 0 0 0 -0.7000 3.6373 0.0000 C 0 0 0 -0.0000 4.8497 0.0000 O 0 0 0 -2.1000 3.6373 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 N 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 5.6000 4.8497 0.0000 O 0 0 0 7.7000 3.6373 0.0000 O 0 0 0 2 1 1 1 3 4 1 4 5 1 5 6 2 5 7 1 2 3 1 2 8 1 8 9 2 8 10 1 10 11 1 11 12 1 12 13 2 12 14 1 M END > 1731776 > -26.857 > Sialbb $$$$ C7H9NO4S MOLSOFT 06181908472D 13 13 0 0 1 0 0 0 0 0999 V2000 -2.1000 -1.2124 0.0000 C 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 0.3903 2.4641 0.0000 O 0 0 0 2.1544 0.7000 0.0000 S 0 0 0 2.1544 -0.7000 0.0000 C 0 0 2 3.2870 -1.5229 0.0000 C 0 0 0 4.5660 -0.9535 0.0000 C 0 0 0 4.7123 0.4389 0.0000 O 0 0 0 5.6986 -1.7764 0.0000 O 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 0.3903 -2.4641 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 1 4 5 2 4 6 1 6 7 1 8 9 1 9 10 2 9 11 1 7 8 1 6 12 3 1 7 12 1 12 13 2 M END > 1239577 > -26.849 > Sialbb $$$$ C7H14N2O4S MOLSOFT 06181908472D 14 13 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 1 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 S 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 7.7000 3.6373 0.0000 C 0 0 2 8.4000 2.4249 0.0000 N 0 0 0 8.4000 4.8497 0.0000 C 0 0 0 7.7000 6.0622 0.0000 O 0 0 0 9.8000 4.8497 0.0000 O 0 0 0 1.4000 2.4249 0.0000 C 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 -0.0000 2.4249 0.0000 O 0 0 0 2 1 1 6 3 4 1 4 5 1 5 6 1 6 7 1 7 8 1 1 7 9 1 9 10 2 9 11 1 2 3 1 2 12 1 12 13 2 12 14 1 M END > 1532680 > -26.84 > Aksci $$$$ C9H18N2O4 MOLSOFT 06181908472D 15 14 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 1 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 7.7000 3.6373 0.0000 C 0 0 0 8.4000 4.8497 0.0000 C 0 0 1 7.7000 6.0622 0.0000 N 0 0 0 9.8000 4.8497 0.0000 C 0 0 0 10.5000 3.6373 0.0000 O 0 0 0 10.5000 6.0622 0.0000 O 0 0 0 1.4000 2.4249 0.0000 C 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 -0.0000 2.4249 0.0000 O 0 0 0 2 1 1 6 3 4 1 4 5 1 5 6 1 6 7 1 7 8 1 8 9 1 1 8 10 1 10 11 2 10 12 1 2 3 1 2 13 1 13 14 2 13 15 1 M END > 1720128 > -26.837 > Aksci $$$$ C8H10N2O3 MOLSOFT 06181908472D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.4000 0.0000 0.0000 C 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0.7000 1.2124 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 2.8000 2.4249 0.0000 C 0 0 0 2.8000 -0.0000 0.0000 N 0 0 0 4.2000 -0.0000 0.0000 C 0 0 0 4.9000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 O 0 0 0 6.3000 1.2124 0.0000 O 0 0 0 2.1000 -1.2124 0.0000 C 0 0 0 2.8000 -2.4249 0.0000 O 0 0 0 0.7000 -1.2124 0.0000 N 0 0 0 1 2 1 2 3 4 3 4 4 4 5 1 4 6 4 7 8 1 8 9 2 8 10 1 6 7 1 6 11 4 11 12 2 13 2 4 11 13 4 M END > 189443 > -26.777 > Enamine $$$$ C7H11NO3 MOLSOFT 06181908472D 11 11 0 0 0 0 0 0 0 0999 V2000 -4.2000 -0.0000 0.0000 O 0 0 0 -3.5000 -1.2124 0.0000 C 0 0 0 -4.2000 -2.4249 0.0000 O 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 0.3903 -2.4641 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 1 7 8 1 8 9 1 10 6 1 9 10 1 10 11 2 M END > 4298376 > -26.766 > Enamine $$$$ C12H21N3O8 MOLSOFT 06181908472D 23 23 0 0 1 0 0 0 0 0999 V2000 -1.4000 -2.4249 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -3.5000 -1.2124 0.0000 O 0 0 0 -1.4000 0.0000 0.0000 N 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0.7000 1.2124 0.0000 C 0 0 2 -0.0000 2.4249 0.0000 N 0 0 0 -1.4000 2.4249 0.0000 C 0 0 0 -2.1000 1.2124 0.0000 O 0 0 0 -2.1000 3.6373 0.0000 C 0 0 0 -3.5000 3.6373 0.0000 C 0 0 2 -4.2000 2.4249 0.0000 N 0 0 0 -4.2000 4.8497 0.0000 C 0 0 0 -3.5000 6.0622 0.0000 O 0 0 0 -5.6000 4.8497 0.0000 O 0 0 0 2.1000 1.2124 0.0000 O 0 0 0 2.8000 -0.0000 0.0000 C 0 0 2 4.2000 -0.0000 0.0000 C 0 0 0 4.9000 1.2124 0.0000 O 0 0 0 2.1000 -1.2124 0.0000 C 0 0 1 2.8000 -2.4249 0.0000 O 0 0 0 0.7000 -1.2124 0.0000 C 0 0 2 -0.0000 -2.4249 0.0000 O 0 0 0 1 2 1 2 3 2 2 4 1 5 4 1 1 5 6 1 7 8 1 8 9 2 8 10 1 10 11 1 11 12 1 6 11 13 1 13 14 2 13 15 1 6 7 1 6 6 16 1 16 17 1 18 19 1 17 18 1 6 17 20 1 20 21 1 1 22 5 1 20 22 1 22 23 1 6 M END > 4096453 > -26.739 > Chemimprex $$$$ C9H17NO4 MOLSOFT 06181908472D 14 13 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 1 6.3000 3.6373 0.0000 C 0 0 0 7.7000 3.6373 0.0000 C 0 0 2 8.4000 2.4249 0.0000 N 0 0 0 8.4000 4.8497 0.0000 C 0 0 0 7.7000 6.0622 0.0000 O 0 0 0 9.8000 4.8497 0.0000 O 0 0 0 6.3000 1.2124 0.0000 C 0 0 0 5.6000 0.0000 0.0000 O 0 0 0 7.7000 1.2124 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 1 5 4 1 1 6 7 1 7 8 1 1 7 9 1 9 10 2 9 11 1 5 6 1 5 12 1 12 13 2 12 14 1 M END > 12649087 > -26.738 > Combiblocks $$$$ C4H8O5 MOLSOFT 06181908472D 9 8 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 O 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 1 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 C 0 0 1 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 6 4 6 1 6 7 1 1 6 8 1 8 9 1 M END > 901058 > -26.724 > Enamine $$$$ C8H12N2O3 MOLSOFT 06181908472D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.4000 0.0000 0.0000 C 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0.7000 1.2124 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 2.8000 2.4249 0.0000 O 0 0 0 2.8000 -0.0000 0.0000 C 0 0 0 4.2000 -0.0000 0.0000 C 0 0 0 4.9000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 O 0 0 0 6.3000 1.2124 0.0000 O 0 0 0 2.1000 -1.2124 0.0000 C 0 0 0 2.8000 -2.4249 0.0000 C 0 0 0 0.7000 -1.2124 0.0000 N 0 0 0 2 1 1 2 3 1 3 4 1 4 5 2 4 6 1 7 8 1 8 9 2 8 10 1 6 7 1 6 11 2 11 12 1 13 2 1 11 13 1 M END > 5045421 > -26.721 > Enamine $$$$ C7H12O3 MOLSOFT 06181908472D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.1000 1.2124 0.0000 O 0 0 0 -1.4000 0.0000 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 O 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0.7000 1.2124 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 2.8000 -0.0000 0.0000 C 0 0 0 4.2000 -0.0000 0.0000 O 0 0 0 2.1000 -1.2124 0.0000 C 0 0 0 0.7000 -1.2124 0.0000 C 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 1 7 8 1 7 9 1 10 4 1 9 10 1 M END > 8383223 > -26.704 > Combiblocks $$$$ C8H8N2O5 MOLSOFT 06181908472D 15 15 0 0 0 0 0 0 0 0999 V2000 -3.5000 -1.2124 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 0.3903 2.4641 0.0000 O 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 3.2870 1.5229 0.0000 O 0 0 0 2.1544 -0.7000 0.0000 N 0 0 0 3.2870 -1.5229 0.0000 C 0 0 0 4.5660 -0.9535 0.0000 C 0 0 0 4.7123 0.4389 0.0000 O 0 0 0 5.6986 -1.7764 0.0000 O 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 0.3903 -2.4641 0.0000 O 0 0 0 1 2 2 2 3 1 3 4 1 4 5 1 5 6 2 5 7 1 7 8 2 7 9 1 10 11 1 11 12 2 11 13 1 9 10 1 14 4 1 9 14 1 14 15 2 M END > 4205356 > -26.67 > Enamine $$$$ C8H12N2O5S MOLSOFT 06181908472D 16 16 0 0 1 0 0 0 0 0999 V2000 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 N 0 0 0 2.1544 0.7000 0.0000 O 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 3.2870 -1.5229 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 0.3903 -2.4641 0.0000 S 0 0 0 1.7218 -2.8967 0.0000 O 0 0 0 -0.9412 -2.0315 0.0000 O 0 0 0 -0.0423 -3.7956 0.0000 N 0 0 0 0.8944 -4.8360 0.0000 C 0 0 2 2.2638 -4.5449 0.0000 C 0 0 0 0.4618 -6.1675 0.0000 C 0 0 0 -0.9076 -6.4585 0.0000 O 0 0 0 1.3986 -7.2079 0.0000 O 0 0 0 1 2 1 2 3 2 3 4 1 4 5 1 5 6 1 7 2 1 5 7 2 7 8 1 8 9 2 8 10 2 8 11 1 11 12 1 12 13 1 6 12 14 1 14 15 2 14 16 1 M END > 4218354 > -26.66 > Enamine $$$$ C6H11NO4 MOLSOFT 06181908472D 11 10 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 N 0 0 0 3.5000 1.2124 0.0000 C 0 0 1 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 5.6000 4.8497 0.0000 O 0 0 0 7.7000 3.6373 0.0000 O 0 0 0 4.2000 0.0000 0.0000 C 0 0 0 3.5000 -1.2124 0.0000 O 0 0 0 5.6000 0.0000 0.0000 O 0 0 0 1 2 1 2 3 1 4 5 1 5 6 1 6 7 2 6 8 1 3 4 1 1 3 9 1 9 10 2 9 11 1 M END > 895472 > -26.658 > Chemimprex $$$$ C9H8N2O3S MOLSOFT 06181908472D 15 16 0 0 0 0 0 0 0 0999 V2000 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 3.3668 1.4000 0.0000 C 0 0 0 3.3668 2.8000 0.0000 O 0 0 0 4.5792 0.7000 0.0000 N 0 0 0 5.7917 1.4000 0.0000 C 0 0 0 5.7917 2.8000 0.0000 C 0 0 0 4.5792 3.5000 0.0000 O 0 0 0 7.0041 3.5000 0.0000 O 0 0 0 4.5792 -0.7000 0.0000 C 0 0 0 3.3668 -1.4000 0.0000 N 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 S 0 0 0 1 2 1 2 3 2 3 4 1 4 5 1 5 6 2 5 7 1 8 9 1 9 10 2 9 11 1 7 8 1 7 12 1 12 13 2 14 4 2 13 14 1 15 2 1 14 15 1 M END > 1281697 > -26.654 > Sialbb $$$$ C6H11NO3 MOLSOFT 06181908472D 10 9 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 N 0 0 0 4.2000 0.0000 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 5.6000 4.8497 0.0000 O 0 0 0 7.7000 3.6373 0.0000 O 0 0 0 1 2 1 2 3 2 2 4 1 4 5 1 4 6 1 6 7 1 7 8 1 8 9 2 8 10 1 M END > 153959 > -26.633 > Synquest $$$$ C7H12N2O5 MOLSOFT 06181908472D 14 13 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 2 1.4000 2.4249 0.0000 N 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 N 0 0 0 5.6000 2.4249 0.0000 C 0 0 1 6.3000 3.6373 0.0000 C 0 0 0 7.7000 3.6373 0.0000 C 0 0 0 8.4000 2.4249 0.0000 O 0 0 0 8.4000 4.8497 0.0000 O 0 0 0 6.3000 1.2124 0.0000 C 0 0 0 5.6000 0.0000 0.0000 O 0 0 0 7.7000 1.2124 0.0000 O 0 0 0 2 1 1 6 2 3 1 2 4 1 4 5 2 4 6 1 6 7 1 8 9 1 9 10 2 9 11 1 7 8 1 1 7 12 1 12 13 2 12 14 1 M END > 1731782 > -26.591 > Aksci $$$$ C9H12N2O6 MOLSOFT 06181908472D 17 17 0 0 1 0 0 0 0 0999 V2000 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 O 0 0 0 2.1544 0.7000 0.0000 N 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 3.2870 -1.5229 0.0000 O 0 0 0 4.5660 -0.9535 0.0000 C 0 0 0 5.6986 -1.7764 0.0000 C 0 0 0 5.5523 -3.1687 0.0000 O 0 0 0 6.9776 -1.2069 0.0000 O 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 0.3903 -2.4641 0.0000 C 0 0 0 1.3271 -3.5045 0.0000 C 0 0 1 2.6965 -3.2134 0.0000 N 0 0 0 0.8944 -4.8360 0.0000 C 0 0 0 -0.4750 -5.1271 0.0000 O 0 0 0 1.8312 -5.8764 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 1 4 5 2 6 7 1 7 8 1 8 9 2 8 10 1 5 6 1 11 2 2 5 11 1 11 12 1 12 13 1 13 14 1 1 13 15 1 15 16 2 15 17 1 M END > 4293721 > -26.564 > Synquest $$$$ C5H7NO3S MOLSOFT 06181908472D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.4000 -2.4249 0.0000 O 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -3.5000 -1.2124 0.0000 O 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 S 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 0.3903 -2.4641 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 1 7 8 1 9 5 1 8 9 1 9 10 2 M END > 4200366 > -26.563 > Enamine $$$$ C5H10O4S MOLSOFT 06181908472D 10 9 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 S 0 0 0 3.3124 0.5124 0.0000 O 0 0 0 0.8876 1.9124 0.0000 O 0 0 0 2.8000 2.4249 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 4.9000 3.6373 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 7.0000 2.4249 0.0000 O 0 0 0 7.0000 4.8497 0.0000 O 0 0 0 1 2 1 2 3 2 2 4 2 2 5 1 5 6 1 6 7 1 7 8 1 8 9 2 8 10 1 M END > 13512916 > -26.501 > Enamine $$$$ C6H11N3O4 MOLSOFT 06181908472D 13 12 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 N 0 0 0 3.5000 1.2124 0.0000 N 0 0 0 4.2000 2.4249 0.0000 C 0 0 1 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 7.7000 3.6373 0.0000 C 0 0 0 8.4000 2.4249 0.0000 O 0 0 0 8.4000 4.8497 0.0000 O 0 0 0 3.5000 3.6373 0.0000 C 0 0 0 4.2000 4.8497 0.0000 O 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 6 7 1 7 8 1 8 9 2 8 10 1 5 6 1 6 5 11 1 11 12 2 11 13 1 M END > 1529598 > -26.5 > Combiblocks $$$$ C7H9N3O4S MOLSOFT 06181908472D 15 15 0 0 0 0 0 0 0 0999 V2000 -1.4000 0.0000 0.0000 C 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0.7000 1.2124 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 2.8000 2.4249 0.0000 S 0 0 0 2.1000 3.6373 0.0000 C 0 0 0 2.8000 4.8497 0.0000 C 0 0 0 4.2000 4.8497 0.0000 O 0 0 0 2.1000 6.0622 0.0000 O 0 0 0 2.8000 -0.0000 0.0000 C 0 0 0 4.2000 -0.0000 0.0000 O 0 0 0 2.1000 -1.2124 0.0000 N 0 0 0 2.8000 -2.4249 0.0000 C 0 0 0 0.7000 -1.2124 0.0000 C 0 0 0 -0.0000 -2.4249 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 2 5 6 1 6 7 1 7 8 2 7 9 1 4 5 1 4 10 1 10 11 2 10 12 1 12 13 1 14 2 1 12 14 1 14 15 2 M END > 4218575 > -26.492 > Enamine $$$$ C4H8O4S2 MOLSOFT 06181908472D 10 9 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 S 0 0 0 3.3124 0.5124 0.0000 O 0 0 0 0.8876 1.9124 0.0000 O 0 0 0 2.8000 2.4249 0.0000 S 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 4.9000 3.6373 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 7.0000 2.4249 0.0000 O 0 0 0 7.0000 4.8497 0.0000 O 0 0 0 1 2 1 2 3 2 2 4 2 2 5 1 5 6 1 6 7 1 7 8 1 8 9 2 8 10 1 M END > 2569528 > -26.486 > Synquest $$$$ C5H7NO4 MOLSOFT 06181908472D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.4000 -2.4249 0.0000 O 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -3.5000 -1.2124 0.0000 O 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 O 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 0.3903 -2.4641 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 1 7 8 1 9 5 1 8 9 1 9 10 2 M END > 16124137 > -26.474 > Combiblocks $$$$ C5H11NO4S MOLSOFT 06181908472D 11 10 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.5000 1.2124 0.0000 S 0 0 0 3.5000 2.6124 0.0000 O 0 0 0 3.5000 -0.1876 0.0000 O 0 0 0 4.9000 1.2124 0.0000 N 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 7.0000 2.4249 0.0000 C 0 0 0 7.7000 3.6373 0.0000 C 0 0 0 7.0000 4.8497 0.0000 O 0 0 0 9.1000 3.6373 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 2 3 5 2 3 6 1 6 7 1 7 8 1 8 9 1 9 10 2 9 11 1 M END > 11891726 > -26.472 > Enamine $$$$ C5H7NO3 MOLSOFT 06181908472D 9 9 0 0 1 0 0 0 0 0999 V2000 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 N 0 0 0 2.1544 0.7000 0.0000 O 0 0 0 2.1544 -0.7000 0.0000 C 0 0 1 3.2870 -1.5229 0.0000 C 0 0 0 3.1407 -2.9152 0.0000 O 0 0 0 4.5660 -0.9535 0.0000 O 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 1 2 1 2 3 2 3 4 1 4 5 1 6 7 2 6 8 1 5 6 1 1 9 2 1 5 9 1 M END > 13483711 > -26.446 > Enamine $$$$ C5H9NO5 MOLSOFT 06181908472D 11 10 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 1 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 2 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 1.2124 0.0000 O 0 0 0 6.3000 3.6373 0.0000 O 0 0 0 1.4000 2.4249 0.0000 C 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 -0.0000 2.4249 0.0000 O 0 0 0 2 1 1 6 3 4 1 4 5 1 6 4 6 1 6 7 2 6 8 1 2 3 1 2 9 1 9 10 2 9 11 1 M END > 901639 > -26.444 > Combiblocks $$$$ C7H10N2O3S MOLSOFT 06181908472D 13 13 0 0 1 0 0 0 0 0999 V2000 -0.7000 1.2124 0.0000 C 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 1.4000 -0.0000 0.0000 C 0 0 0 2.2229 1.1326 0.0000 S 0 0 0 3.5544 0.7000 0.0000 C 0 0 2 4.6870 1.5229 0.0000 C 0 0 0 4.5407 2.9152 0.0000 C 0 0 0 3.2617 3.4847 0.0000 O 0 0 0 5.6733 3.7381 0.0000 O 0 0 0 3.5544 -0.7000 0.0000 C 0 0 0 4.6870 -1.5229 0.0000 O 0 0 0 2.2229 -1.1326 0.0000 N 0 0 0 1.7903 -2.4641 0.0000 C 0 0 0 1 2 1 2 3 2 3 4 1 4 5 1 6 7 1 7 8 2 7 9 1 5 6 1 6 5 10 1 10 11 2 12 3 1 10 12 1 12 13 1 M END > 12367499 > -26.421 > Synquest $$$$ C6H11NO4 MOLSOFT 06181908472D 11 10 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 2 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 2 3.5000 3.6373 0.0000 N 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 1.2124 0.0000 O 0 0 0 6.3000 3.6373 0.0000 O 0 0 0 1.4000 2.4249 0.0000 C 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 -0.0000 2.4249 0.0000 O 0 0 0 2 1 1 1 3 4 1 4 5 1 6 4 6 1 6 7 2 6 8 1 2 3 1 2 9 1 9 10 2 9 11 1 M END > 896091 > -26.418 > Sialbb $$$$ C8H6O4 MOLSOFT 06181908472D 12 12 0 0 0 0 0 0 0 0999 V2000 -3.5000 -3.6373 0.0000 O 0 0 0 -4.2000 -2.4249 0.0000 C 0 0 0 -5.6000 -2.4249 0.0000 O 0 0 0 -3.5000 -1.2124 0.0000 C 0 0 0 -4.2000 -0.0000 0.0000 O 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 2 4 6 1 6 7 2 7 8 1 8 9 2 9 10 1 10 11 2 12 8 1 11 12 1 M END > 1691346 > -26.412 > Synquest $$$$ C3H4O4 MOLSOFT 06181908472D 7 6 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 O 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 2 4 6 1 6 7 1 M END > 1532558 > -26.41 > Sialbb $$$$ C6H13NO8S MOLSOFT 06181908472D 16 16 0 0 1 0 0 0 0 0999 V2000 -1.4000 0.0000 0.0000 N 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0.7000 1.2124 0.0000 C 0 0 2 -0.0000 2.4249 0.0000 O 0 0 0 2.1000 1.2124 0.0000 O 0 0 0 2.8000 -0.0000 0.0000 C 0 0 2 4.2000 -0.0000 0.0000 C 0 0 0 4.9000 1.2124 0.0000 O 0 0 0 6.3000 1.2124 0.0000 S 0 0 0 6.3000 2.6124 0.0000 O 0 0 0 6.3000 -0.1876 0.0000 O 0 0 0 7.7000 1.2124 0.0000 O 0 0 0 2.1000 -1.2124 0.0000 C 0 0 1 2.8000 -2.4249 0.0000 O 0 0 0 0.7000 -1.2124 0.0000 C 0 0 2 -0.0000 -2.4249 0.0000 O 0 0 0 2 1 1 1 2 3 1 3 4 1 6 3 5 1 5 6 1 7 8 1 8 9 1 9 10 2 9 11 2 9 12 1 6 7 1 6 6 13 1 13 14 1 1 15 2 1 13 15 1 15 16 1 6 M END > 5178949 > -26.409 > Chemimprex $$$$ C7H10O3 MOLSOFT 06181908472D 10 10 0 0 0 0 0 0 0 0999 V2000 -3.5000 -3.6373 0.0000 O 0 0 0 -4.2000 -2.4249 0.0000 C 0 0 0 -5.6000 -2.4249 0.0000 O 0 0 0 -3.5000 -1.2124 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -2.1000 1.2124 0.0000 O 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1.2124 0.7000 0.0000 C 0 0 0 1.2124 -0.7000 0.0000 C 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 2 6 8 1 8 9 1 10 8 1 9 10 1 M END > 2378778 > -26.386 > Alfa $$$$ C11H15NO4 MOLSOFT 06181908472D 16 17 0 0 1 0 0 0 0 0999 V2000 -2.1000 1.2124 0.0000 C 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 2 -2.1000 -1.2124 0.0000 C 0 0 0 -1.4000 -2.4249 0.0000 O 0 0 0 -3.5000 -1.2124 0.0000 O 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 0.3903 2.4641 0.0000 O 0 0 0 2.1544 0.7000 0.0000 C 0 0 1 3.3668 1.4000 0.0000 C 0 0 0 4.5792 0.7000 0.0000 C 0 0 0 4.5792 -0.7000 0.0000 C 0 0 0 3.3668 -1.4000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 C 0 0 2 0.8229 -1.1326 0.0000 C 0 0 0 0.3903 -2.4641 0.0000 O 0 0 0 2 1 1 1 3 4 2 3 5 1 2 3 1 2 6 1 6 7 1 7 8 2 7 9 1 9 10 1 1 10 11 1 11 12 1 12 13 1 14 9 1 14 13 1 6 15 6 1 14 15 1 15 16 2 M END > 3886438 > -26.376 > Enamine $$$$ C6H10O3 MOLSOFT 06181908472D 9 8 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 5.6000 4.8497 0.0000 O 0 0 0 7.7000 3.6373 0.0000 O 0 0 0 1 2 1 2 3 2 2 4 1 4 5 1 5 6 1 6 7 1 7 8 2 7 9 1 M END > 901275 > -26.354 > Aksci $$$$ C3H7NO6S MOLSOFT 06181908472D 11 10 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 1 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 O 0 0 0 5.6000 2.4249 0.0000 S 0 0 0 5.6000 3.8249 0.0000 O 0 0 0 5.6000 1.0249 0.0000 O 0 0 0 7.0000 2.4249 0.0000 O 0 0 0 1.4000 2.4249 0.0000 C 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 -0.0000 2.4249 0.0000 O 0 0 0 2 1 1 6 3 4 1 4 5 1 5 6 2 5 7 2 5 8 1 2 3 1 2 9 1 9 10 2 9 11 1 M END > 4095907 > -26.351 > Combiblocks $$$$ C9H12N2O3S MOLSOFT 06181908472D 15 15 0 0 0 0 0 0 0 0999 V2000 -2.1000 -1.2124 0.0000 C 0 0 0 -1.4000 0.0000 0.0000 S 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0.7000 1.2124 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 2.8000 2.4249 0.0000 C 0 0 0 2.8000 -0.0000 0.0000 C 0 0 0 4.2000 -0.0000 0.0000 C 0 0 0 4.9000 1.2124 0.0000 C 0 0 0 6.3000 1.2124 0.0000 C 0 0 0 7.0000 0.0000 0.0000 O 0 0 0 7.0000 2.4249 0.0000 O 0 0 0 2.1000 -1.2124 0.0000 C 0 0 0 2.8000 -2.4249 0.0000 O 0 0 0 0.7000 -1.2124 0.0000 N 0 0 0 1 2 1 2 3 1 3 4 2 4 5 1 5 6 1 5 7 2 8 9 1 9 10 1 10 11 2 10 12 1 7 8 1 7 13 1 13 14 2 15 3 1 13 15 1 M END > 9517200 > -26.347 > Enamine $$$$ C12H24O3 MOLSOFT 06181908472D 15 14 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 O 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 7.7000 3.6373 0.0000 C 0 0 0 8.4000 4.8497 0.0000 C 0 0 0 9.8000 4.8497 0.0000 C 0 0 0 10.5000 6.0622 0.0000 C 0 0 0 11.9000 6.0622 0.0000 C 0 0 0 12.6000 7.2746 0.0000 C 0 0 0 14.0000 7.2746 0.0000 C 0 0 0 14.7000 8.4870 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 1 7 8 1 8 9 1 9 10 1 10 11 1 11 12 1 12 13 1 13 14 1 14 15 1 M END > 1531061 > -26.339 > Aksci $$$$ C6H10O7 MOLSOFT 06181908472D 13 13 0 0 1 0 0 0 0 0999 V2000 -2.1000 1.2124 0.0000 O 0 0 0 -1.4000 0.0000 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 O 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0.7000 1.2124 0.0000 O 0 0 0 2.1000 1.2124 0.0000 C 0 0 1 2.8000 2.4249 0.0000 O 0 0 0 2.8000 -0.0000 0.0000 C 0 0 2 4.2000 -0.0000 0.0000 O 0 0 0 2.1000 -1.2124 0.0000 C 0 0 1 2.8000 -2.4249 0.0000 O 0 0 0 0.7000 -1.2124 0.0000 C 0 0 1 -0.0000 -2.4249 0.0000 O 0 0 0 1 2 2 2 3 1 4 2 1 1 4 5 1 5 6 1 6 7 1 1 6 8 1 8 9 1 6 8 10 1 10 11 1 1 12 4 1 10 12 1 12 13 1 1 M END > 4097542 > -26.324 > Combiblocks $$$$ C6H10O3 MOLSOFT 06181908472D 9 8 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 2 4.2000 0.0000 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 1.2124 0.0000 O 0 0 0 6.3000 3.6373 0.0000 O 0 0 0 1 2 1 2 3 2 2 4 1 4 5 1 1 4 6 1 6 7 1 7 8 2 7 9 1 M END > 1689749 > -26.309 > Sialbb $$$$ C7H7NO4 MOLSOFT 06181908472D 12 12 0 0 1 0 0 0 0 0999 V2000 -2.1000 1.2124 0.0000 C 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 1 -2.1000 -1.2124 0.0000 C 0 0 0 -1.4000 -2.4249 0.0000 O 0 0 0 -3.5000 -1.2124 0.0000 O 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 0.3903 2.4641 0.0000 O 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 0.3903 -2.4641 0.0000 O 0 0 0 2 1 1 6 3 4 2 3 5 1 2 3 1 2 6 1 6 7 1 7 8 2 7 9 1 9 10 2 11 6 1 10 11 1 11 12 2 M END > 807147 > -26.298 > Aksci $$$$ C6H7NO4 MOLSOFT 06181908472D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.4000 0.0000 0.0000 O 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0.7000 1.2124 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 2.8000 2.4249 0.0000 C 0 0 0 4.2000 2.4249 0.0000 O 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 2.8000 -0.0000 0.0000 C 0 0 0 2.1000 -1.2124 0.0000 C 0 0 0 2.8000 -2.4249 0.0000 O 0 0 0 0.7000 -1.2124 0.0000 N 0 0 0 1 2 2 2 3 1 3 4 1 5 6 2 5 7 1 4 5 1 4 8 1 8 9 1 9 10 2 11 2 1 9 11 1 M END > 1671836 > -26.292 > Aksci $$$$ C7H7NO4 MOLSOFT 06181908472D 12 12 0 0 0 0 0 0 0 0999 V2000 -3.5000 -3.6373 0.0000 O 0 0 0 -4.2000 -2.4249 0.0000 C 0 0 0 -5.6000 -2.4249 0.0000 O 0 0 0 -3.5000 -1.2124 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 N 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -2.1000 1.2124 0.0000 O 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 2 6 8 1 8 9 2 9 10 1 10 11 2 12 8 1 11 12 1 M END > 265002 > -26.248 > Sialbb $$$$ C4H7NO4 MOLSOFT 06181908472D 9 8 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 O 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 N 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 5.6000 4.8497 0.0000 O 0 0 0 7.7000 3.6373 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 1 7 8 2 7 9 1 M END > 1769275 > -26.241 > Chemimprex $$$$ C3H7NO4S MOLSOFT 06181908472D 9 8 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 S 0 0 0 3.3124 0.5124 0.0000 O 0 0 0 0.8876 1.9124 0.0000 O 0 0 0 2.8000 2.4249 0.0000 N 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 4.9000 3.6373 0.0000 C 0 0 0 4.2000 4.8497 0.0000 O 0 0 0 6.3000 3.6373 0.0000 O 0 0 0 1 2 1 2 3 2 2 4 2 2 5 1 5 6 1 6 7 1 7 8 2 7 9 1 M END > 2170201 > -26.215 > Enamine $$$$ C7H14N2O4S2 MOLSOFT 06181908472D 15 14 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 1 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 S 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 S 0 0 0 7.7000 3.6373 0.0000 C 0 0 0 8.4000 4.8497 0.0000 C 0 0 2 7.7000 6.0622 0.0000 N 0 0 0 9.8000 4.8497 0.0000 C 0 0 0 10.5000 3.6373 0.0000 O 0 0 0 10.5000 6.0622 0.0000 O 0 0 0 1.4000 2.4249 0.0000 C 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 -0.0000 2.4249 0.0000 O 0 0 0 2 1 1 6 3 4 1 4 5 1 5 6 1 6 7 1 7 8 1 8 9 1 6 8 10 1 10 11 2 10 12 1 2 3 1 2 13 1 13 14 2 13 15 1 M END > 1531043 > -26.208 > Combiblocks $$$$ C6H7NO4 MOLSOFT 06181908472D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.4000 -2.4249 0.0000 O 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -3.5000 -1.2124 0.0000 O 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 0.3903 2.4641 0.0000 O 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 0.3903 -2.4641 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 2 6 8 1 8 9 1 10 5 1 9 10 1 10 11 2 M END > 1688945 > -26.208 > Aksci $$$$ C18H36N4O11 MOLSOFT 06181908472D 33 35 0 0 1 0 0 0 0 0999 V2000 -2.1000 -1.2124 0.0000 N 0 0 0 -1.4000 0.0000 0.0000 C 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0.7000 1.2124 0.0000 O 0 0 0 2.1000 1.2124 0.0000 C 0 0 2 2.8000 2.4249 0.0000 O 0 0 0 2.1000 3.6373 0.0000 C 0 0 1 0.7000 3.6373 0.0000 C 0 0 1 -0.0000 2.4249 0.0000 N 0 0 0 -0.0000 4.8497 0.0000 C 0 0 0 0.7000 6.0622 0.0000 C 0 0 2 -0.0000 7.2746 0.0000 N 0 0 0 2.1000 6.0622 0.0000 C 0 0 2 2.8000 7.2746 0.0000 O 0 0 0 2.1000 8.4870 0.0000 C 0 0 1 0.7000 8.4870 0.0000 O 0 0 0 -0.0000 9.6995 0.0000 C 0 0 1 -1.4000 9.6995 0.0000 C 0 0 0 -2.1000 8.4871 0.0000 O 0 0 0 0.7000 10.9119 0.0000 C 0 0 1 -0.0000 12.1244 0.0000 O 0 0 0 2.1000 10.9119 0.0000 C 0 0 1 2.8000 12.1244 0.0000 N 0 0 0 2.8000 9.6995 0.0000 C 0 0 2 4.2000 9.6995 0.0000 O 0 0 0 2.8000 4.8497 0.0000 C 0 0 2 4.2000 4.8497 0.0000 O 0 0 0 2.8000 -0.0000 0.0000 C 0 0 1 4.2000 -0.0000 0.0000 O 0 0 0 2.1000 -1.2124 0.0000 C 0 0 1 2.8000 -2.4249 0.0000 O 0 0 0 0.7000 -1.2124 0.0000 C 0 0 2 -0.0000 -2.4249 0.0000 O 0 0 0 1 2 1 3 2 1 1 3 4 1 4 5 1 7 6 1 1 7 8 1 8 9 1 1 8 10 1 10 11 1 11 12 1 6 11 13 1 15 14 1 1 15 16 1 16 17 1 18 19 1 17 18 1 1 17 20 1 20 21 1 1 20 22 1 22 23 1 1 24 15 1 22 24 1 24 25 1 6 13 14 1 6 26 7 1 13 26 1 26 27 1 6 5 6 1 6 5 28 1 28 29 1 1 28 30 1 30 31 1 1 32 3 1 30 32 1 32 33 1 6 M END > 169290026 > -26.207 > ACROS $$$$ C8H16O3 MOLSOFT 06181908472D 11 10 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 O 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 7.7000 3.6373 0.0000 C 0 0 0 8.4000 4.8497 0.0000 C 0 0 0 9.8000 4.8497 0.0000 C 0 0 0 10.5000 6.0622 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 1 7 8 1 8 9 1 9 10 1 10 11 1 M END > 1845728 > -26.204 > Synquest $$$$ C8H14N4O5 MOLSOFT 06181908472D 17 16 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 N 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 5.6000 4.8497 0.0000 O 0 0 0 7.7000 3.6373 0.0000 N 0 0 0 8.4000 4.8497 0.0000 C 0 0 0 9.8000 4.8497 0.0000 C 0 0 0 10.5000 3.6373 0.0000 O 0 0 0 10.5000 6.0622 0.0000 N 0 0 0 11.9000 6.0622 0.0000 C 0 0 0 12.6000 7.2746 0.0000 C 0 0 0 11.9000 8.4870 0.0000 O 0 0 0 14.0000 7.2746 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 2 3 5 1 5 6 1 6 7 1 7 8 2 7 9 1 9 10 1 10 11 1 11 12 2 11 13 1 13 14 1 14 15 1 15 16 2 15 17 1 M END > 1569725 > -26.202 > Combiblocks $$$$ C7H13NO4 MOLSOFT 06181908472D 12 11 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 1 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 7.7000 3.6373 0.0000 C 0 0 0 8.4000 2.4249 0.0000 O 0 0 0 8.4000 4.8497 0.0000 O 0 0 0 1.4000 2.4249 0.0000 C 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 -0.0000 2.4249 0.0000 O 0 0 0 2 1 1 6 3 4 1 4 5 1 5 6 1 6 7 1 7 8 2 7 9 1 2 3 1 2 10 1 10 11 2 10 12 1 M END > 1594926 > -26.179 > Combiblocks $$$$ C3H7NO4S MOLSOFT 06181908472D 9 8 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 1 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 S 0 0 1 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 O 0 0 0 1.4000 2.4249 0.0000 C 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 -0.0000 2.4249 0.0000 O 0 0 0 2 1 1 6 3 4 1 4 5 2 4 6 1 1 2 3 1 2 7 1 7 8 2 7 9 1 M END > 19419008 > -26.179 > Synquest $$$$ C7H7NO3 MOLSOFT 06181908472D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.4000 -2.4249 0.0000 O 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -3.5000 -1.2124 0.0000 O 0 0 0 -1.4000 0.0000 0.0000 C 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0.7000 1.2124 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 2.8000 -0.0000 0.0000 C 0 0 0 2.1000 -1.2124 0.0000 C 0 0 0 0.7000 -1.2124 0.0000 C 0 0 0 -0.0000 -2.4249 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 2 7 8 1 8 9 2 10 5 1 9 10 1 10 11 2 M END > 336881 > -26.17 > Enamine $$$$ C6H9NO3 MOLSOFT 06181908472D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.4000 -2.4249 0.0000 O 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -3.5000 -1.2124 0.0000 O 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 0.3903 -2.4641 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 1 7 8 1 9 5 1 8 9 1 9 10 2 M END > 4204933 > -26.16 > Alfa $$$$ C5H10O3 MOLSOFT 06181908472D 8 7 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 O 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 7.7000 3.6373 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 1 7 8 1 M END > 1529525 > -26.153 > Enamine $$$$ C6H4O5 MOLSOFT 06181908472D 11 11 0 0 0 0 0 0 0 0999 V2000 -2.1000 1.2124 0.0000 O 0 0 0 -1.4000 0.0000 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 O 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0.7000 1.2124 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 2.8000 2.4249 0.0000 O 0 0 0 2.8000 -0.0000 0.0000 C 0 0 0 4.2000 -0.0000 0.0000 O 0 0 0 2.1000 -1.2124 0.0000 C 0 0 0 0.7000 -1.2124 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 2 5 6 1 6 7 2 6 8 1 8 9 1 8 10 2 11 4 1 10 11 1 M END > 336736 > -26.13 > Sialbb $$$$ C9H9N3O3 MOLSOFT 06181908472D 15 16 0 0 0 0 0 0 0 0999 V2000 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 O 0 0 0 2.1544 0.7000 0.0000 N 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 3.2870 -1.5229 0.0000 C 0 0 0 3.1407 -2.9152 0.0000 O 0 0 0 4.5660 -0.9535 0.0000 O 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 0.3903 -2.4641 0.0000 C 0 0 0 1.3271 -3.5045 0.0000 N 0 0 0 2.7194 -3.3582 0.0000 C 0 0 0 3.2888 -4.6371 0.0000 C 0 0 0 2.2484 -5.5739 0.0000 C 0 0 0 1.0360 -4.8739 0.0000 N 0 0 0 1 2 1 2 3 1 3 4 1 4 5 2 6 7 2 6 8 1 5 6 1 9 2 2 5 9 1 9 10 1 10 11 1 11 12 1 12 13 2 13 14 1 15 11 1 14 15 2 M END > 5002346 > -26.128 > Combiblocks $$$$ C10H20O3 MOLSOFT 06181908472D 13 12 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 O 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 7.7000 3.6373 0.0000 C 0 0 0 8.4000 4.8497 0.0000 C 0 0 0 9.8000 4.8497 0.0000 C 0 0 0 10.5000 6.0622 0.0000 C 0 0 0 11.9000 6.0622 0.0000 C 0 0 0 12.6000 7.2746 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 1 7 8 1 8 9 1 9 10 1 10 11 1 11 12 1 12 13 1 M END > 1529517 > -26.121 > Sialbb $$$$ C4H6N2O2 MOLSOFT 06181908472D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.4000 0.0000 0.0000 O 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0.7000 1.2124 0.0000 C 0 0 0 2.1000 1.2124 0.0000 N 0 0 0 2.8000 -0.0000 0.0000 C 0 0 0 4.2000 -0.0000 0.0000 O 0 0 0 2.1000 -1.2124 0.0000 C 0 0 0 0.7000 -1.2124 0.0000 N 0 0 0 1 2 2 2 3 1 3 4 1 4 5 1 5 6 2 5 7 1 8 2 1 7 8 1 M END > 1529518 > -26.121 > Sialbb $$$$ C6H8O5S MOLSOFT 06181908472D 12 12 0 0 1 0 0 0 0 0999 V2000 -1.4000 -2.4249 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -3.5000 -1.2124 0.0000 O 0 0 0 -1.4000 -0.0000 0.0000 O 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 S 0 0 0 2.1544 -0.7000 0.0000 C 0 0 1 3.2870 -1.5229 0.0000 C 0 0 0 3.1407 -2.9152 0.0000 O 0 0 0 4.5660 -0.9535 0.0000 O 0 0 0 0.8229 -1.1326 0.0000 O 0 0 0 1 2 1 2 3 2 2 4 1 5 4 1 6 5 6 1 6 7 1 7 8 1 9 10 2 9 11 1 8 9 1 1 12 5 1 8 12 1 M END > 403172 > -26.106 > Sialbb $$$$ C6H9NO3S MOLSOFT 06181908472D 11 11 0 0 1 0 0 0 0 0999 V2000 -1.4000 -2.4249 0.0000 O 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -3.5000 -1.2124 0.0000 O 0 0 0 -1.4000 0.0000 0.0000 C 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0.7000 1.2124 0.0000 S 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 2.8000 -0.0000 0.0000 C 0 0 0 2.1000 -1.2124 0.0000 N 0 0 0 0.7000 -1.2124 0.0000 C 0 0 0 -0.0000 -2.4249 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 5 4 1 1 5 6 1 6 7 1 7 8 1 8 9 1 10 5 1 9 10 1 10 11 2 M END > 4228028 > -26.094 > Enamine $$$$ C4H7NO3 MOLSOFT 06181908472D 8 7 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 N 0 0 0 1.4000 2.4249 0.0000 C 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 O 0 0 0 1 2 1 2 3 1 2 4 1 4 5 2 4 6 1 6 7 2 6 8 1 M END > 1529092 > -26.085 > Synquest $$$$ C5H11NO4S MOLSOFT 06181908472D 11 10 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.5000 1.2124 0.0000 S 0 0 0 3.5000 2.6124 0.0000 O 0 0 0 3.5000 -0.1876 0.0000 O 0 0 0 4.9000 1.2124 0.0000 N 0 0 0 5.6000 2.4249 0.0000 C 0 0 2 4.9000 3.6373 0.0000 C 0 0 0 7.0000 2.4249 0.0000 C 0 0 0 7.7000 1.2124 0.0000 O 0 0 0 7.7000 3.6373 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 2 3 5 2 3 6 1 6 7 1 7 8 1 6 7 9 1 9 10 2 9 11 1 M END > 11888990 > -26.074 > Enamine $$$$ C6H13NO4S MOLSOFT 06181908472D 12 11 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 S 0 0 0 5.4124 1.7249 0.0000 O 0 0 0 2.9876 3.1249 0.0000 O 0 0 0 4.9000 3.6373 0.0000 N 0 0 0 6.3000 3.6373 0.0000 C 0 0 2 7.0000 2.4249 0.0000 C 0 0 0 7.0000 4.8497 0.0000 C 0 0 0 6.3000 6.0622 0.0000 O 0 0 0 8.4000 4.8497 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 1 4 5 2 4 6 2 4 7 1 7 8 1 8 9 1 1 8 10 1 10 11 2 10 12 1 M END > 4218439 > -26.064 > Enamine $$$$ C8H9N3O3 MOLSOFT 06181908472D 14 15 0 0 1 0 0 0 0 0999 V2000 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 3.2870 1.5229 0.0000 C 0 0 0 3.2870 2.9229 0.0000 N 0 0 0 4.6185 3.3555 0.0000 O 0 0 0 5.4414 2.2229 0.0000 C 0 0 1 6.8414 2.2229 0.0000 C 0 0 0 7.5414 1.0105 0.0000 O 0 0 0 7.5414 3.4353 0.0000 O 0 0 0 4.6185 1.0903 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 N 0 0 0 1 2 1 2 3 1 3 4 2 5 6 2 6 7 1 7 8 1 9 10 2 9 11 1 8 9 1 1 12 5 1 8 12 1 4 5 1 4 13 1 14 2 1 13 14 2 M END > 4487224 > -26.048 > Enamine $$$$ C4H8O4 MOLSOFT 06181908472D 8 7 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 1 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 2 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 O 0 0 0 2 1 1 1 2 3 1 2 4 1 4 5 1 1 4 6 1 6 7 2 6 8 1 M END > 1695855 > -26.025 > Sialbb $$$$ C7H14N2O4 MOLSOFT 06181908472D 13 12 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 2 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 1 5.6000 4.8497 0.0000 N 0 0 0 7.7000 3.6373 0.0000 C 0 0 0 8.4000 2.4249 0.0000 O 0 0 0 8.4000 4.8497 0.0000 O 0 0 0 1.4000 2.4249 0.0000 C 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 -0.0000 2.4249 0.0000 O 0 0 0 2 1 1 1 3 4 1 4 5 1 5 6 1 6 7 1 1 6 8 1 8 9 2 8 10 1 2 3 1 2 11 1 11 12 2 11 13 1 M END > 1677289 > -26.02 > ACROS $$$$ C3H6O4 MOLSOFT 06181908472D 7 6 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 O 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 2 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 1 4 6 1 6 7 1 M END > 895140 > -26.015 > Aksci $$$$ C12H22O11 MOLSOFT 06181908472D 23 24 0 0 1 0 0 0 0 0999 V2000 -2.1000 -1.2124 0.0000 O 0 0 0 -1.4000 0.0000 0.0000 C 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0.7000 1.2124 0.0000 O 0 0 0 2.1000 1.2124 0.0000 C 0 0 1 2.8000 2.4249 0.0000 O 0 0 0 2.8000 -0.0000 0.0000 C 0 0 2 4.2000 -0.0000 0.0000 O 0 0 0 2.1000 -1.2124 0.0000 C 0 0 1 2.8000 -2.4249 0.0000 O 0 0 0 0.7000 -1.2124 0.0000 C 0 0 2 -0.0000 -2.4249 0.0000 O 0 0 0 0.7000 -3.6373 0.0000 C 0 0 2 2.1000 -3.6373 0.0000 O 0 0 0 2.8000 -4.8497 0.0000 C 0 0 2 4.2000 -4.8497 0.0000 C 0 0 0 4.9000 -3.6373 0.0000 O 0 0 0 2.1000 -6.0622 0.0000 C 0 0 2 2.8000 -7.2746 0.0000 O 0 0 0 0.7000 -6.0622 0.0000 C 0 0 2 0.0000 -7.2746 0.0000 O 0 0 0 -0.0000 -4.8497 0.0000 C 0 0 1 -1.4000 -4.8497 0.0000 O 0 0 0 1 2 1 3 2 1 1 3 4 1 4 5 1 5 6 1 1 5 7 1 7 8 1 6 7 9 1 9 10 1 1 11 3 1 9 11 1 11 12 1 6 13 12 1 6 13 14 1 14 15 1 16 17 1 15 16 1 6 15 18 1 18 19 1 6 18 20 1 20 21 1 6 22 13 1 20 22 1 22 23 1 1 M END > 4095761 > -26.006 > Alfa $$$$ C7H10N2O5S MOLSOFT 06181908472D 15 15 0 0 0 0 0 0 0 0999 V2000 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 N 0 0 0 2.1544 0.7000 0.0000 O 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 3.2870 -1.5229 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 0.3903 -2.4641 0.0000 S 0 0 0 1.7218 -2.8967 0.0000 O 0 0 0 -0.9412 -2.0315 0.0000 O 0 0 0 -0.0423 -3.7956 0.0000 N 0 0 0 0.8944 -4.8360 0.0000 C 0 0 0 0.4618 -6.1675 0.0000 C 0 0 0 -0.9076 -6.4585 0.0000 O 0 0 0 1.3986 -7.2079 0.0000 O 0 0 0 1 2 1 2 3 2 3 4 1 4 5 1 5 6 1 7 2 1 5 7 2 7 8 1 8 9 2 8 10 2 8 11 1 11 12 1 12 13 1 13 14 2 13 15 1 M END > 2929190 > -25.998 > Enamine $$$$ C7H14N2O4 MOLSOFT 06181908472D 13 12 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 1 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 1 5.6000 4.8497 0.0000 N 0 0 0 7.7000 3.6373 0.0000 C 0 0 0 8.4000 2.4249 0.0000 O 0 0 0 8.4000 4.8497 0.0000 O 0 0 0 1.4000 2.4249 0.0000 C 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 -0.0000 2.4249 0.0000 O 0 0 0 2 1 1 6 3 4 1 4 5 1 5 6 1 6 7 1 1 6 8 1 8 9 2 8 10 1 2 3 1 2 11 1 11 12 2 11 13 1 M END > 1532722 > -25.994 > Combiblocks $$$$ C7H14N2O4 MOLSOFT 06181908472D 13 12 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 1 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 2 5.6000 4.8497 0.0000 N 0 0 0 7.7000 3.6373 0.0000 C 0 0 0 8.4000 2.4249 0.0000 O 0 0 0 8.4000 4.8497 0.0000 O 0 0 0 1.4000 2.4249 0.0000 C 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 -0.0000 2.4249 0.0000 O 0 0 0 2 1 1 6 3 4 1 4 5 1 5 6 1 6 7 1 6 6 8 1 8 9 2 8 10 1 2 3 1 2 11 1 11 12 2 11 13 1 M END > 1532712 > -25.978 > Alfa $$$$ C5H7NO3S MOLSOFT 06181908472D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.4000 -2.4249 0.0000 O 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -3.5000 -1.2124 0.0000 O 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 S 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 0.3903 -2.4641 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 1 7 8 1 9 5 1 8 9 1 9 10 2 M END > 4206503 > -25.977 > Enamine $$$$ C9H8N2O3S MOLSOFT 06181908472D 15 16 0 0 0 0 0 0 0 0999 V2000 -4.2000 -0.0000 0.0000 O 0 0 0 -3.5000 -1.2124 0.0000 C 0 0 0 -4.2000 -2.4249 0.0000 O 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 N 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 3.2870 1.5229 0.0000 C 0 0 0 3.2870 2.9229 0.0000 C 0 0 0 4.6185 3.3555 0.0000 C 0 0 0 5.4414 2.2229 0.0000 C 0 0 0 4.6185 1.0903 0.0000 S 0 0 0 2.1544 -0.7000 0.0000 N 0 0 0 0.8229 -1.1326 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 2 7 8 1 9 10 2 10 11 1 11 12 2 13 9 1 12 13 1 8 9 1 8 14 2 15 6 1 14 15 1 M END > 147413 > -25.974 > Aksci $$$$ C15H24N4O6S2 MOLSOFT 06181908472D 27 29 0 0 1 0 0 0 0 0999 V2000 -2.1000 1.2124 0.0000 C 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 1 -2.1000 -1.2124 0.0000 O 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0.9899 -0.9899 0.0000 C 0 0 0 0.9899 -2.3899 0.0000 O 0 0 0 1.9799 0.0000 0.0000 N 0 0 0 3.2273 0.6356 0.0000 C 0 0 0 4.4747 -0.0000 0.0000 C 0 0 0 4.5480 -1.3981 0.0000 O 0 0 0 5.6489 0.7625 0.0000 O 0 0 0 3.0083 2.0184 0.0000 C 0 0 0 3.9982 3.0083 0.0000 S 0 0 0 3.6359 4.3606 0.0000 C 0 0 2 2.3289 4.8623 0.0000 C 0 0 0 2.4022 6.2604 0.0000 N 0 0 0 3.7545 6.6227 0.0000 C 0 0 2 4.2562 7.9298 0.0000 C 0 0 0 3.3751 9.0178 0.0000 N 0 0 0 3.8768 10.3248 0.0000 S 0 0 0 2.5698 10.8265 0.0000 N 0 0 0 5.1839 9.8231 0.0000 O 0 0 0 4.3786 11.6318 0.0000 O 0 0 0 4.5170 5.4486 0.0000 C 0 0 0 1.6255 2.2374 0.0000 C 0 0 2 0.9899 3.4848 0.0000 C 0 0 0 0.9899 0.9899 0.0000 C 0 0 2 2 1 1 6 2 3 1 2 4 1 4 5 1 6 5 6 2 5 7 1 7 8 1 9 10 2 9 11 1 8 9 1 8 12 2 14 13 1 6 14 15 1 15 16 1 16 17 1 18 19 1 19 20 1 20 21 1 20 22 2 20 23 2 17 18 1 6 24 14 1 17 24 1 12 13 1 12 25 1 25 26 1 1 27 4 1 27 7 1 1 25 27 1 M END > 3922770 > -25.967 > Combiblocks $$$$ C3H5NO4 MOLSOFT 06181908472D 8 7 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 O 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 N 0 3 0 6.3000 1.2124 0.0000 O 0 0 0 6.3000 3.6373 0.0000 O 0 5 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 2 6 8 1 M CHG 2 6 1 8 -1 M END > 895862 > -25.957 > Combiblocks $$$$ C8H13NO6 MOLSOFT 06181908472D 15 14 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 1 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 O 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 5.6000 4.8497 0.0000 O 0 0 0 7.7000 3.6373 0.0000 C 0 0 0 8.4000 4.8497 0.0000 C 0 0 0 9.8000 4.8497 0.0000 C 0 0 0 10.5000 3.6373 0.0000 O 0 0 0 10.5000 6.0622 0.0000 O 0 0 0 1.4000 2.4249 0.0000 C 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 -0.0000 2.4249 0.0000 O 0 0 0 2 1 1 6 3 4 1 4 5 1 5 6 1 6 7 2 6 8 1 8 9 1 9 10 1 10 11 2 10 12 1 2 3 1 2 13 1 13 14 2 13 15 1 M END > 1532858 > -25.948 > Sialbb $$$$ C5H6N2O3 MOLSOFT 06181908472D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 N 0 0 0 2.1544 0.7000 0.0000 O 0 0 0 2.1544 -0.7000 0.0000 N 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 0.3903 -2.4641 0.0000 C 0 0 0 1.3271 -3.5045 0.0000 C 0 0 0 2.6965 -3.2134 0.0000 O 0 0 0 0.8944 -4.8360 0.0000 O 0 0 0 1 2 1 2 3 2 3 4 1 4 5 1 6 2 1 5 6 2 6 7 1 7 8 1 8 9 2 8 10 1 M END > 801648 > -25.923 > Sialbb $$$$ C7H15NO4S MOLSOFT 06181908472D 13 12 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 S 0 0 0 5.6000 3.8249 0.0000 O 0 0 0 5.6000 1.0249 0.0000 O 0 0 0 7.0000 2.4249 0.0000 N 0 0 0 7.7000 3.6373 0.0000 C 0 0 2 7.0000 4.8497 0.0000 C 0 0 0 9.1000 3.6373 0.0000 C 0 0 0 9.8000 2.4249 0.0000 O 0 0 0 9.8000 4.8497 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 1 4 5 1 5 6 2 5 7 2 5 8 1 8 9 1 9 10 1 6 9 11 1 11 12 2 11 13 1 M END > 3331663 > -25.908 > Enamine $$$$ C4H7NO3S MOLSOFT 06181908472D 9 8 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 S 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 5.6000 4.8497 0.0000 O 0 0 0 7.7000 3.6373 0.0000 O 0 0 0 1 2 1 2 3 2 2 4 1 4 5 1 5 6 1 6 7 1 7 8 2 7 9 1 M END > 1612017 > -25.893 > Enamine $$$$ C5H6O4 MOLSOFT 06181908472D 9 9 0 0 1 0 0 0 0 0999 V2000 -1.4000 -0.0000 0.0000 O 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 C 0 0 2 3.2870 -1.5229 0.0000 C 0 0 0 3.1407 -2.9152 0.0000 O 0 0 0 4.5660 -0.9535 0.0000 O 0 0 0 0.8229 -1.1326 0.0000 O 0 0 0 1 2 2 2 3 1 3 4 1 4 5 1 6 7 2 6 8 1 5 6 1 6 9 2 1 5 9 1 M END > 4262240 > -25.888 > Enamine $$$$ C5H8N2O3 MOLSOFT 06181908472D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.4000 -2.4249 0.0000 O 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -3.5000 -1.2124 0.0000 O 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 N 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 0.3903 -2.4641 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 1 7 8 1 9 5 1 8 9 1 9 10 2 M END > 874399 > -25.886 > Aksci $$$$ C4H6O4 MOLSOFT 06181908472D 8 7 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 1.2124 0.0000 O 0 0 0 6.3000 3.6373 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 2 3 5 1 5 6 1 6 7 2 6 8 1 M END > 2146608 > -25.883 > Combiblocks $$$$ C6H11NO3 MOLSOFT 06181908472D 10 9 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 N 0 0 0 1.4000 2.4249 0.0000 C 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 5.6000 4.8497 0.0000 O 0 0 0 7.7000 3.6373 0.0000 O 0 0 0 1 2 1 2 3 1 2 4 1 4 5 2 4 6 1 6 7 1 7 8 1 8 9 2 8 10 1 M END > 1678903 > -25.875 > Alfa $$$$ C5H8O3 MOLSOFT 06181908472D 8 7 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 1.2124 0.0000 O 0 0 0 6.3000 3.6373 0.0000 O 0 0 0 1 2 1 2 3 2 2 4 1 4 5 1 5 6 1 6 7 2 6 8 1 M END > 586584 > -25.872 > Sialbb $$$$ C6H10O3 MOLSOFT 06181908472D 9 8 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 C 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 1.2124 0.0000 O 0 0 0 6.3000 3.6373 0.0000 O 0 0 0 1 2 1 2 3 1 2 4 1 4 5 1 5 6 2 5 7 1 7 8 2 7 9 1 M END > 1532578 > -25.872 > Enamine $$$$ C6H6N2O3 MOLSOFT 06181908472D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.4000 -2.4249 0.0000 O 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -3.5000 -1.2124 0.0000 O 0 0 0 -1.4000 0.0000 0.0000 C 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0.7000 1.2124 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 2.8000 -0.0000 0.0000 C 0 0 0 2.1000 -1.2124 0.0000 C 0 0 0 0.7000 -1.2124 0.0000 C 0 0 0 -0.0000 -2.4249 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 2 7 8 1 8 9 2 10 5 1 9 10 1 10 11 2 M END > 1295987 > -25.863 > Enamine $$$$ C6H12O7 MOLSOFT 06181908472D 13 12 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 O 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 1 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 C 0 0 2 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 C 0 0 2 6.3000 1.2124 0.0000 O 0 0 0 6.3000 3.6373 0.0000 C 0 0 2 5.6000 4.8497 0.0000 O 0 0 0 7.7000 3.6373 0.0000 C 0 0 0 8.4000 4.8497 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 6 4 6 1 6 7 1 6 6 8 1 8 9 1 1 8 10 1 10 11 1 6 10 12 1 12 13 1 M END > 1532755 > -25.857 > Sialbb $$$$ C9H16N4O5 MOLSOFT 06181908472D 18 17 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 2 1.4000 2.4249 0.0000 N 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 N 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 5.6000 4.8497 0.0000 O 0 0 0 7.7000 3.6373 0.0000 N 0 0 0 8.4000 4.8497 0.0000 C 0 0 0 9.8000 4.8497 0.0000 C 0 0 0 10.5000 3.6373 0.0000 O 0 0 0 10.5000 6.0622 0.0000 N 0 0 0 11.9000 6.0622 0.0000 C 0 0 0 12.6000 7.2746 0.0000 C 0 0 0 11.9000 8.4870 0.0000 O 0 0 0 14.0000 7.2746 0.0000 O 0 0 0 2 1 1 6 2 3 1 2 4 1 4 5 2 4 6 1 6 7 1 7 8 1 8 9 2 8 10 1 10 11 1 11 12 1 12 13 2 12 14 1 14 15 1 15 16 1 16 17 2 16 18 1 M END > 4760989 > -25.855 > Chemimprex $$$$ C5H6N2O4 MOLSOFT 06181908472D 11 11 0 0 1 0 0 0 0 0999 V2000 -1.4000 0.0000 0.0000 O 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0.7000 1.2124 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 2 2.8000 2.4249 0.0000 C 0 0 0 4.2000 2.4249 0.0000 O 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 2.8000 -0.0000 0.0000 N 0 0 0 2.1000 -1.2124 0.0000 C 0 0 0 2.8000 -2.4249 0.0000 O 0 0 0 0.7000 -1.2124 0.0000 N 0 0 0 1 2 2 2 3 1 3 4 1 5 6 2 5 7 1 4 5 1 6 4 8 1 8 9 1 9 10 2 11 2 1 9 11 1 M END > 895194 > -25.839 > Combiblocks $$$$ C6H10O3 MOLSOFT 06181908472D 9 9 0 0 1 0 0 0 0 0999 V2000 -2.1000 1.2124 0.0000 O 0 0 0 -1.4000 0.0000 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 O 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0.7000 1.2124 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 2.8000 -0.0000 0.0000 C 0 0 0 2.1000 -1.2124 0.0000 O 0 0 0 0.7000 -1.2124 0.0000 C 0 0 0 1 2 2 2 3 1 4 2 1 1 4 5 1 5 6 1 6 7 1 7 8 1 9 4 1 8 9 1 M END > 2599153 > -25.834 > Synquest $$$$ C8H13NO3 MOLSOFT 06181908472D 12 12 0 0 0 0 0 0 0 0999 V2000 -3.5000 -3.6373 0.0000 O 0 0 0 -4.2000 -2.4249 0.0000 C 0 0 0 -5.6000 -2.4249 0.0000 O 0 0 0 -3.5000 -1.2124 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -2.1000 1.2124 0.0000 O 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 2 6 8 1 8 9 1 9 10 1 10 11 1 12 8 1 11 12 1 M END > 397852 > -25.825 > Synquest $$$$ C9H18O3 MOLSOFT 06181908472D 12 11 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 O 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 7.7000 3.6373 0.0000 C 0 0 0 8.4000 4.8497 0.0000 C 0 0 0 9.8000 4.8497 0.0000 C 0 0 0 10.5000 6.0622 0.0000 C 0 0 0 11.9000 6.0622 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 1 7 8 1 8 9 1 9 10 1 10 11 1 11 12 1 M END > 2569273 > -25.825 > Synquest $$$$ C6H9NO3 MOLSOFT 06181908472D 10 9 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 C 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 N 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 5.6000 4.8497 0.0000 O 0 0 0 7.7000 3.6373 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 2 4 6 1 6 7 1 7 8 1 8 9 2 8 10 1 M END > 1459981 > -25.82 > Chemimprex $$$$ C6H10N2O5 MOLSOFT 06181908472D 13 12 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 N 0 0 0 5.6000 2.4249 0.0000 C 0 0 1 6.3000 3.6373 0.0000 C 0 0 0 7.7000 3.6373 0.0000 C 0 0 0 8.4000 2.4249 0.0000 O 0 0 0 8.4000 4.8497 0.0000 O 0 0 0 6.3000 1.2124 0.0000 C 0 0 0 5.6000 0.0000 0.0000 O 0 0 0 7.7000 1.2124 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 2 3 5 1 5 6 1 7 8 1 8 9 2 8 10 1 6 7 1 1 6 11 1 11 12 2 11 13 1 M END > 1708196 > -25.82 > Aksci $$$$ C2H5NO3 MOLSOFT 06181908472D 6 5 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 1 4 5 2 4 6 1 M END > 4689151 > -25.817 > Combiblocks $$$$ C6H9NO3S MOLSOFT 06181908472D 11 11 0 0 0 0 0 0 0 0999 V2000 -4.2000 -0.0000 0.0000 O 0 0 0 -3.5000 -1.2124 0.0000 C 0 0 0 -4.2000 -2.4249 0.0000 O 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 S 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 0.3903 -2.4641 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 1 7 8 1 8 9 1 10 6 1 9 10 1 10 11 2 M END > 4218778 > -25.816 > Combiblocks $$$$ C6H7NO4S MOLSOFT 06181908472D 12 12 0 0 1 0 0 0 0 0999 V2000 -2.1000 1.2124 0.0000 C 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 1 -2.1000 -1.2124 0.0000 C 0 0 0 -1.4000 -2.4249 0.0000 O 0 0 0 -3.5000 -1.2124 0.0000 O 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 0.3903 2.4641 0.0000 O 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 S 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 0.3903 -2.4641 0.0000 O 0 0 0 2 1 1 6 3 4 2 3 5 1 2 3 1 2 6 1 6 7 1 7 8 2 7 9 1 9 10 1 11 6 1 10 11 1 11 12 2 M END > 3866149 > -25.809 > Enamine $$$$ C7H10O4 MOLSOFT 06181908472D 11 11 0 0 1 0 0 0 0 0999 V2000 -4.2000 -2.4249 0.0000 C 0 0 0 -3.5000 -1.2124 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 O 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -2.1000 1.2124 0.0000 O 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 1.2124 0.7000 0.0000 C 0 0 0 1.2124 -0.7000 0.0000 C 0 0 2 1.9124 -1.9124 0.0000 C 0 0 0 1.2124 -3.1249 0.0000 O 0 0 0 3.3124 -1.9124 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 1 4 5 2 6 4 1 6 6 7 1 8 6 1 7 8 1 8 9 1 6 9 10 2 9 11 1 M END > 1767636 > -25.807 > Synquest $$$$ C7H8N2O3 MOLSOFT 06181908472D 12 12 0 0 0 0 0 0 0 0999 V2000 -4.2000 -0.0000 0.0000 O 0 0 0 -3.5000 -1.2124 0.0000 C 0 0 0 -4.2000 -2.4249 0.0000 O 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -1.4000 0.0000 0.0000 C 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0.7000 1.2124 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 2.8000 -0.0000 0.0000 C 0 0 0 4.2000 -0.0000 0.0000 O 0 0 0 2.1000 -1.2124 0.0000 N 0 0 0 0.7000 -1.2124 0.0000 N 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 1 7 8 2 8 9 1 9 10 2 9 11 1 12 6 2 11 12 1 M END > 19087707 > -25.796 > Enamine $$$$ C6H12O4S MOLSOFT 06181908472D 11 10 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 S 0 0 0 5.6000 3.8249 0.0000 O 0 0 0 5.6000 1.0249 0.0000 O 0 0 0 7.0000 2.4249 0.0000 C 0 0 0 7.7000 3.6373 0.0000 C 0 0 0 7.0000 4.8497 0.0000 O 0 0 0 9.1000 3.6373 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 1 4 5 1 5 6 2 5 7 2 5 8 1 8 9 1 9 10 2 9 11 1 M END > 4753673 > -25.793 > Enamine $$$$ C5H10O4 MOLSOFT 06181908472D 9 8 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 O 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 O 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 7.7000 3.6373 0.0000 C 0 0 0 8.4000 4.8497 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 1 7 8 1 8 9 1 M END > 19870479 > -25.791 > Combiblocks $$$$ C5H6N2O4 MOLSOFT 06181908472D 11 11 0 0 1 0 0 0 0 0999 V2000 -1.4000 0.0000 0.0000 O 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0.7000 1.2124 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 1 2.8000 2.4249 0.0000 C 0 0 0 4.2000 2.4249 0.0000 O 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 2.8000 -0.0000 0.0000 N 0 0 0 2.1000 -1.2124 0.0000 C 0 0 0 2.8000 -2.4249 0.0000 O 0 0 0 0.7000 -1.2124 0.0000 N 0 0 0 1 2 2 2 3 1 3 4 1 5 6 2 5 7 1 4 5 1 1 4 8 1 8 9 1 9 10 2 11 2 1 9 11 1 M END > 3869850 > -25.782 > Chemimprex $$$$ C10H11N3O4S MOLSOFT 06181908472D 18 19 0 0 1 0 0 0 0 0999 V2000 -1.4000 -2.4249 0.0000 O 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -3.5000 -1.2124 0.0000 O 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 S 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 3.2870 -1.5229 0.0000 N 0 0 0 4.5660 -0.9535 0.0000 C 0 0 0 4.7123 0.4389 0.0000 O 0 0 0 5.6986 -1.7764 0.0000 C 0 0 1 7.0301 -1.3437 0.0000 C 0 0 0 7.8530 -2.4764 0.0000 C 0 0 0 7.0301 -3.6090 0.0000 C 0 0 0 7.4627 -4.9405 0.0000 O 0 0 0 5.6986 -3.1764 0.0000 N 0 0 0 0.8229 -1.1326 0.0000 N 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 2 6 7 1 7 8 1 9 10 1 10 11 2 12 10 1 1 12 13 1 13 14 1 14 15 1 15 16 2 17 12 1 15 17 1 8 9 1 18 5 1 8 18 2 M END > 11920156 > -25.773 > Enamine $$$$ C6H10O3 MOLSOFT 06181908472D 9 9 0 0 1 0 0 0 0 0999 V2000 -2.1000 1.2124 0.0000 O 0 0 0 -1.4000 0.0000 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 O 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0.7000 1.2124 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 2.8000 -0.0000 0.0000 C 0 0 0 2.1000 -1.2124 0.0000 C 0 0 0 0.7000 -1.2124 0.0000 O 0 0 0 1 2 2 2 3 1 4 2 1 1 4 5 1 5 6 1 6 7 1 7 8 1 9 4 1 8 9 1 M END > 12370259 > -25.762 > Enamine $$$$ C6H8O4 MOLSOFT 06181908472D 10 9 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 O 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 7.7000 3.6373 0.0000 C 0 0 0 8.4000 2.4249 0.0000 O 0 0 0 8.4000 4.8497 0.0000 O 0 0 0 1 2 2 2 3 1 3 4 2 3 5 1 5 6 1 6 7 1 7 8 1 8 9 2 8 10 1 M END > 2389977 > -25.76 > Enamine $$$$ C8H12N2O5S MOLSOFT 06181908472D 16 16 0 0 0 0 0 0 0 0999 V2000 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 N 0 0 0 2.1544 0.7000 0.0000 O 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 3.2870 -1.5229 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 0.3903 -2.4641 0.0000 S 0 0 0 1.7218 -2.8967 0.0000 O 0 0 0 -0.9412 -2.0315 0.0000 O 0 0 0 -0.0423 -3.7956 0.0000 N 0 0 0 0.8944 -4.8360 0.0000 C 0 0 0 0.4618 -6.1675 0.0000 C 0 0 0 1.3986 -7.2079 0.0000 C 0 0 0 2.7680 -6.9168 0.0000 O 0 0 0 0.9660 -8.5393 0.0000 O 0 0 0 1 2 1 2 3 2 3 4 1 4 5 1 5 6 1 7 2 1 5 7 2 7 8 1 8 9 2 8 10 2 8 11 1 11 12 1 12 13 1 13 14 1 14 15 2 14 16 1 M END > 4218267 > -25.758 > Enamine $$$$ C4H7NO5 MOLSOFT 06181908472D 10 9 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 2 1.4000 2.4249 0.0000 C 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 -0.0000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 2 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 O 0 0 0 2 1 1 6 3 4 2 3 5 1 2 3 1 2 6 1 6 7 1 1 6 8 1 8 9 2 8 10 1 M END > 901878 > -25.756 > Aksci $$$$ C13H25NO3 MOLSOFT 06181908472D 17 16 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 7.7000 3.6373 0.0000 C 0 0 0 8.4000 4.8497 0.0000 C 0 0 0 9.8000 4.8497 0.0000 C 0 0 0 10.5000 6.0622 0.0000 C 0 0 0 9.8000 7.2746 0.0000 O 0 0 0 11.9000 6.0622 0.0000 N 0 0 0 12.6000 4.8497 0.0000 C 0 0 0 12.6000 7.2746 0.0000 C 0 0 0 14.0000 7.2746 0.0000 C 0 0 0 14.7000 6.0622 0.0000 O 0 0 0 14.7000 8.4870 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 7 1 7 8 1 8 9 1 9 10 1 10 11 2 10 12 1 12 13 1 12 14 1 14 15 1 15 16 2 15 17 1 M END > 2565534 > -25.756 > Combiblocks $$$$ C7H12O3 MOLSOFT 06181908472D 10 10 0 0 1 0 0 0 0 0999 V2000 -2.1000 1.2124 0.0000 O 0 0 0 -1.4000 0.0000 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 O 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0.7000 1.2124 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 2.8000 -0.0000 0.0000 C 0 0 0 2.1000 -1.2124 0.0000 C 0 0 0 0.7000 -1.2124 0.0000 C 0 0 1 -0.0000 -2.4249 0.0000 O 0 0 0 1 2 2 2 3 1 4 2 1 1 4 5 1 5 6 1 6 7 1 7 8 1 9 4 1 8 9 1 9 10 1 1 M END > 392566 > -25.75 > Aksci $$$$ C8H9N3O4 MOLSOFT 06181908472D 15 15 0 0 0 0 0 0 0 0999 V2000 -1.4000 -2.4249 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -3.5000 -1.2124 0.0000 O 0 0 0 -1.4000 -0.0000 0.0000 N 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 N 0 0 0 3.2870 1.5229 0.0000 C 0 0 0 4.5660 0.9535 0.0000 C 0 0 0 3.1407 2.9152 0.0000 O 0 0 0 2.1544 -0.7000 0.0000 N 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 0.3903 -2.4641 0.0000 C 0 0 0 -0.9791 -2.7552 0.0000 O 0 0 0 1.3271 -3.5045 0.0000 O 0 0 0 1 2 1 2 3 2 2 4 1 4 5 1 5 6 2 6 7 1 8 9 1 8 10 2 7 8 1 7 11 1 12 5 1 11 12 2 12 13 1 13 14 2 13 15 1 M END > 4087578 > -25.745 > Synquest $$$$ C4H7NO3 MOLSOFT 06181908472D 8 7 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 N 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 1.2124 0.0000 O 0 0 0 6.3000 3.6373 0.0000 O 0 0 0 1 2 1 2 3 2 2 4 1 4 5 1 5 6 1 6 7 2 6 8 1 M END > 1683660 > -25.743 > ACROS $$$$ C8H9NO3 MOLSOFT 06181908472D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.4000 0.0000 0.0000 C 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0.7000 1.2124 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 2.8000 -0.0000 0.0000 N 0 0 0 4.2000 -0.0000 0.0000 C 0 0 0 4.9000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 O 0 0 0 6.3000 1.2124 0.0000 O 0 0 0 2.1000 -1.2124 0.0000 C 0 0 0 2.8000 -2.4249 0.0000 O 0 0 0 0.7000 -1.2124 0.0000 C 0 0 0 1 2 1 2 3 1 3 4 2 4 5 1 6 7 1 7 8 2 7 9 1 5 6 1 5 10 1 10 11 2 12 2 2 10 12 1 M END > 4388768 > -25.737 > Enamine $$$$ C12H23NO3 MOLSOFT 06181908472D 16 15 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 7.7000 3.6373 0.0000 C 0 0 0 8.4000 4.8497 0.0000 C 0 0 0 9.8000 4.8497 0.0000 N 0 0 0 10.5000 6.0622 0.0000 C 0 0 0 9.8000 7.2746 0.0000 O 0 0 0 11.9000 6.0622 0.0000 C 0 0 0 12.6000 7.2746 0.0000 C 0 0 0 14.0000 7.2746 0.0000 C 0 0 0 14.7000 6.0622 0.0000 O 0 0 0 14.7000 8.4870 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 7 1 7 8 1 8 9 1 9 10 1 10 11 2 10 12 1 12 13 1 13 14 1 14 15 2 14 16 1 M END > 2566342 > -25.734 > Enamine $$$$ C2H4O4 MOLSOFT 06181908472D 6 5 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 O 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 4 6 1 M END > 6660936 > -25.733 > ACROS $$$$ C5H8O3 MOLSOFT 06181908472D 8 7 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 C 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 O 0 0 0 1 2 1 2 3 1 2 4 1 4 5 2 4 6 1 6 7 2 6 8 1 M END > 1532553 > -25.728 > ACROS $$$$ C10H16N2O4 MOLSOFT 06181908472D 16 16 0 0 0 0 0 0 0 0999 V2000 -2.1000 1.2124 0.0000 C 0 0 0 -1.4000 0.0000 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 O 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0.7000 1.2124 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 2.8000 -0.0000 0.0000 N 0 0 0 4.2000 -0.0000 0.0000 C 0 0 0 4.9000 -1.2124 0.0000 O 0 0 0 4.9000 1.2124 0.0000 C 0 0 0 6.3000 1.2124 0.0000 C 0 0 0 7.0000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 O 0 0 0 8.4000 2.4249 0.0000 O 0 0 0 2.1000 -1.2124 0.0000 C 0 0 0 0.7000 -1.2124 0.0000 C 0 0 0 1 2 1 2 3 2 2 4 1 4 5 1 5 6 1 6 7 1 8 9 2 8 10 1 10 11 1 11 12 1 12 13 2 12 14 1 7 8 1 7 15 1 16 4 1 15 16 1 M END > 386722 > -25.709 > Enamine $$$$ C5H10N2O4 MOLSOFT 06181908472D 11 10 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 1 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 2 3.5000 3.6373 0.0000 N 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 1.2124 0.0000 O 0 0 0 6.3000 3.6373 0.0000 O 0 0 0 1.4000 2.4249 0.0000 C 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 -0.0000 2.4249 0.0000 O 0 0 0 2 1 1 6 3 4 1 4 5 1 6 4 6 1 6 7 2 6 8 1 2 3 1 2 9 1 9 10 2 9 11 1 M END > 1689055 > -25.709 > Aksci $$$$ C3H10NO3P MOLSOFT 06181908472D 8 7 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 P 0 0 0 5.6000 3.8249 0.0000 O 0 0 0 5.6000 1.0249 0.0000 O 0 0 0 7.0000 2.4249 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 1 4 5 1 5 6 2 5 7 1 5 8 1 M END > 19737048 > -25.708 > Combiblocks $$$$ C5H5NO5S MOLSOFT 06181908472D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.4000 -1.4000 0.0000 N 0 0 0 -1.4000 -0.0000 0.0000 S 0 0 0 -1.4000 1.4000 0.0000 O 0 0 0 -2.8000 -0.0000 0.0000 O 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 3.2870 -1.5229 0.0000 C 0 0 0 3.1407 -2.9152 0.0000 O 0 0 0 4.5660 -0.9535 0.0000 O 0 0 0 0.8229 -1.1326 0.0000 O 0 0 0 1 2 1 2 3 2 2 4 2 2 5 1 5 6 2 6 7 1 7 8 2 9 10 2 9 11 1 8 9 1 12 5 1 8 12 1 M END > 8731895 > -25.706 > Enamine $$$$ C4H8O3 MOLSOFT 06181908472D 7 6 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 1 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 O 0 0 0 2 1 1 1 2 3 1 2 4 1 4 5 1 5 6 2 5 7 1 M END > 895486 > -25.703 > Aksci $$$$ C6H10O3 MOLSOFT 06181908472D 9 8 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.5000 1.2124 0.0000 C 0 0 2 4.2000 0.0000 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 1.2124 0.0000 O 0 0 0 6.3000 3.6373 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 1 1 3 5 1 5 6 2 5 7 1 7 8 2 7 9 1 M END > 1532715 > -25.697 > Sialbb $$$$ C3H4O4 MOLSOFT 06181908472D 7 6 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 2 3 5 1 5 6 2 5 7 1 M END > 1706619 > -25.693 > Combiblocks $$$$ C5H9NO3 MOLSOFT 06181908472D 9 8 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 N 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 5.6000 4.8497 0.0000 O 0 0 0 7.7000 3.6373 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 2 3 5 1 5 6 1 6 7 1 7 8 2 7 9 1 M END > 409891 > -25.654 > Aksci $$$$ C7H8ClNO4S2 MOLSOFT 06181908472D 15 15 0 0 0 0 0 0 0 0999 V2000 -3.5000 1.2124 0.0000 C 0 0 0 -2.8000 -0.0000 0.0000 N 0 0 0 -3.5000 -1.2124 0.0000 C 0 0 0 -4.9000 -1.2124 0.0000 C 0 0 0 -5.6000 -0.0000 0.0000 O 0 0 0 -5.6000 -2.4249 0.0000 O 0 0 0 -1.4000 -0.0000 0.0000 S 0 0 0 -1.4000 -1.4000 0.0000 O 0 0 0 -1.4000 1.4000 0.0000 O 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 3.2870 -1.5229 0.0000 Cl 0 0 0 0.8229 -1.1326 0.0000 S 0 0 0 1 2 1 3 4 1 4 5 2 4 6 1 2 3 1 2 7 1 7 8 2 7 9 2 7 10 1 10 11 2 11 12 1 12 13 2 13 14 1 15 10 1 13 15 1 M END > 3888170 > -25.619 > Enamine $$$$ C5H9NO3 MOLSOFT 06181908472D 9 8 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 N 0 0 0 4.2000 0.0000 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 1.2124 0.0000 O 0 0 0 6.3000 3.6373 0.0000 O 0 0 0 1 2 1 2 3 2 2 4 1 4 5 1 4 6 1 6 7 1 7 8 2 7 9 1 M END > 12480427 > -25.616 > Enamine $$$$ C7H11NO3 MOLSOFT 06181908472D 11 11 0 0 0 0 0 0 0 0999 V2000 -6.3000 -1.2124 0.0000 O 0 0 0 -5.6000 -2.4249 0.0000 C 0 0 0 -6.3000 -3.6373 0.0000 O 0 0 0 -4.2000 -2.4249 0.0000 C 0 0 0 -3.5000 -1.2124 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 N 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -2.1000 1.2124 0.0000 O 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1.2124 0.7000 0.0000 C 0 0 0 1.2124 -0.7000 0.0000 C 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 1 7 8 2 7 9 1 9 10 1 11 9 1 10 11 1 M END > 11891614 > -25.612 > Enamine $$$$ C8H14N2O4 MOLSOFT 06181908472D 14 13 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 N 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 N 0 0 0 7.7000 3.6373 0.0000 C 0 0 0 8.4000 2.4249 0.0000 O 0 0 0 8.4000 4.8497 0.0000 C 0 0 0 9.8000 4.8497 0.0000 C 0 0 0 10.5000 6.0622 0.0000 C 0 0 0 9.8000 7.2746 0.0000 O 0 0 0 11.9000 6.0622 0.0000 O 0 0 0 1 2 1 2 3 2 2 4 1 4 5 1 5 6 1 6 7 1 7 8 1 8 9 2 8 10 1 10 11 1 11 12 1 12 13 2 12 14 1 M END > 11949009 > -25.604 > Enamine $$$$ C3H6N2O3 MOLSOFT 06181908472D 8 7 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 N 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 1.2124 0.0000 O 0 0 0 6.3000 3.6373 0.0000 O 0 0 0 1 2 1 2 3 2 2 4 1 4 5 1 5 6 1 6 7 2 6 8 1 M END > 1464311 > -25.597 > Combiblocks $$$$ C5H9NO3 MOLSOFT 06181908472D 9 8 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 N 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 5.6000 4.8497 0.0000 O 0 0 0 7.7000 3.6373 0.0000 O 0 0 0 1 2 1 2 3 2 2 4 1 4 5 1 5 6 1 6 7 1 7 8 2 7 9 1 M END > 399128 > -25.596 > Sialbb $$$$ C6H9NO3 MOLSOFT 06181908472D 10 10 0 0 0 0 0 0 0 0999 V2000 -3.5000 -3.6373 0.0000 O 0 0 0 -4.2000 -2.4249 0.0000 C 0 0 0 -5.6000 -2.4249 0.0000 O 0 0 0 -3.5000 -1.2124 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 N 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -2.1000 1.2124 0.0000 O 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 1.2124 0.7000 0.0000 C 0 0 0 1.2124 -0.7000 0.0000 C 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 2 6 8 1 8 9 1 10 8 1 9 10 1 M END > 1845360 > -25.574 > Sialbb $$$$ C9H14N2O4 MOLSOFT 06181908472D 15 15 0 0 1 0 0 0 0 0999 V2000 -2.1000 1.2124 0.0000 N 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 O 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 N 0 0 0 0.3903 -2.4641 0.0000 C 0 0 0 -0.9791 -2.7552 0.0000 O 0 0 0 1.3271 -3.5045 0.0000 C 0 0 0 0.8944 -4.8360 0.0000 C 0 0 0 1.8312 -5.8764 0.0000 C 0 0 0 3.2006 -5.5853 0.0000 O 0 0 0 1.3986 -7.2079 0.0000 O 0 0 0 1 2 1 2 3 2 4 2 1 1 4 5 1 5 6 1 6 7 1 8 4 1 7 8 1 8 9 1 9 10 2 9 11 1 11 12 1 12 13 1 13 14 2 13 15 1 M END > 376528 > -25.568 > Aksci $$$$ C6H12O6 MOLSOFT 06181908472D 12 11 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 2 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 1 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 C 0 0 1 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 C 0 0 2 6.3000 1.2124 0.0000 O 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 5.6000 4.8497 0.0000 O 0 0 0 7.7000 3.6373 0.0000 O 0 0 0 2 1 1 6 2 3 1 2 4 1 4 5 1 6 4 6 1 6 7 1 1 6 8 1 8 9 1 1 8 10 1 10 11 2 10 12 1 M END > 901090 > -25.565 > Sialbb $$$$ C3H5NO4 MOLSOFT 06181908472D 8 7 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 C 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 -0.0000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 O 0 0 0 1 2 1 3 4 2 3 5 1 2 3 1 2 6 1 6 7 2 6 8 1 M END > 895421 > -25.564 > Aksci $$$$ C12H12N2O3S MOLSOFT 06181908472D 18 19 0 0 0 0 0 0 0 0999 V2000 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 N 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 3.2870 1.5229 0.0000 C 0 0 0 3.2870 2.9229 0.0000 C 0 0 0 4.6185 3.3555 0.0000 C 0 0 0 5.4414 2.2229 0.0000 C 0 0 0 6.8414 2.2229 0.0000 C 0 0 0 4.6185 1.0903 0.0000 N 0 0 0 5.0511 -0.2412 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 S 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 0.3903 -2.4641 0.0000 C 0 0 0 -0.9791 -2.7552 0.0000 O 0 0 0 1.3271 -3.5045 0.0000 C 0 0 0 2.6965 -3.2134 0.0000 O 0 0 0 0.8944 -4.8360 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 2 5 6 2 6 7 1 7 8 2 8 9 1 10 5 1 8 10 1 10 11 1 4 5 1 4 12 1 13 2 2 12 13 1 13 14 1 14 15 2 14 16 1 16 17 2 16 18 1 M END > 12394743 > -25.554 > Enamine $$$$ C14H26N4O5 MOLSOFT 06181908472D 23 22 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 N 0 0 0 4.2000 2.4249 0.0000 C 0 0 1 3.5000 3.6373 0.0000 C 0 0 0 2.1000 3.6373 0.0000 C 0 0 0 1.4000 4.8497 0.0000 C 0 0 0 -0.0000 4.8497 0.0000 C 0 0 0 -0.7000 6.0622 0.0000 N 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 1.2124 0.0000 O 0 0 0 6.3000 3.6373 0.0000 N 0 0 0 7.7000 3.6373 0.0000 C 0 0 2 8.4000 2.4249 0.0000 C 0 0 0 8.4000 4.8497 0.0000 C 0 0 0 7.7000 6.0622 0.0000 O 0 0 0 9.8000 4.8497 0.0000 N 0 0 0 10.5000 6.0622 0.0000 C 0 0 2 9.8000 7.2746 0.0000 C 0 0 0 11.9000 6.0622 0.0000 C 0 0 0 12.6000 4.8497 0.0000 O 0 0 0 12.6000 7.2746 0.0000 O 0 0 0 1 2 1 2 3 2 2 4 1 4 5 1 6 7 1 7 8 1 8 9 1 9 10 1 5 6 1 1 5 11 1 11 12 2 11 13 1 13 14 1 14 15 1 1 14 16 1 16 17 2 16 18 1 18 19 1 19 20 1 6 19 21 1 21 22 2 21 23 1 M END > 8076118 > -25.553 > Combiblocks $$$$ C10H11N3O3 MOLSOFT 06181908472D 16 17 0 0 0 0 0 0 0 0999 V2000 -2.1000 -1.2124 0.0000 C 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 O 0 0 0 2.1544 0.7000 0.0000 N 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 3.2870 -1.5229 0.0000 C 0 0 0 3.1407 -2.9152 0.0000 O 0 0 0 4.5660 -0.9535 0.0000 O 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 0.3903 -2.4641 0.0000 C 0 0 0 1.3271 -3.5045 0.0000 C 0 0 0 2.7194 -3.3582 0.0000 C 0 0 0 3.2888 -4.6371 0.0000 N 0 0 0 2.2484 -5.5739 0.0000 N 0 0 0 1.0360 -4.8739 0.0000 C 0 0 0 1 2 1 2 3 1 3 4 1 4 5 1 5 6 2 7 8 2 7 9 1 6 7 1 10 3 2 6 10 1 10 11 1 11 12 1 12 13 1 13 14 2 14 15 1 16 12 2 15 16 1 M END > 6658185 > -25.551 > Combiblocks $$$$ C9H10N4O2 MOLSOFT 06181908472D 15 16 0 0 0 0 0 0 0 0999 V2000 -1.4000 0.0000 0.0000 C 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0.7000 1.2124 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 2.8000 2.4249 0.0000 C 0 0 0 2.8000 -0.0000 0.0000 N 0 0 0 4.1694 -0.2911 0.0000 N 0 0 0 4.3157 -1.6834 0.0000 C 0 0 0 5.5282 -2.3834 0.0000 C 0 0 0 6.7406 -1.6834 0.0000 C 0 0 0 6.7406 -0.2834 0.0000 O 0 0 0 7.9531 -2.3834 0.0000 O 0 0 0 3.0368 -2.2528 0.0000 N 0 0 0 2.1000 -1.2124 0.0000 C 0 0 0 0.7000 -1.2124 0.0000 N 0 0 0 1 2 1 2 3 1 3 4 2 4 5 1 4 6 1 6 7 1 7 8 2 9 10 1 10 11 2 10 12 1 8 9 1 8 13 1 14 6 1 13 14 2 15 2 2 14 15 1 M END > 260783 > -25.536 > Sialbb $$$$ C14H16N2O3S MOLSOFT 06181908472D 20 22 0 0 1 0 0 0 0 0999 V2000 -1.4000 0.0000 0.0000 C 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0.7000 1.2124 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 2.8000 -0.0000 0.0000 C 0 0 0 2.1000 -1.2124 0.0000 C 0 0 0 3.0368 -2.2528 0.0000 S 0 0 0 4.3157 -1.6834 0.0000 C 0 0 0 5.5947 -2.2528 0.0000 N 0 0 0 6.7273 -1.4299 0.0000 C 0 0 0 8.0063 -1.9994 0.0000 C 0 0 0 9.1389 -1.1765 0.0000 C 0 0 0 10.4179 -1.7459 0.0000 C 0 0 0 10.5642 -3.1382 0.0000 O 0 0 0 11.5505 -0.9230 0.0000 O 0 0 0 6.5810 -0.0376 0.0000 N 0 0 0 5.3020 0.5318 0.0000 C 0 0 0 5.1557 1.9242 0.0000 O 0 0 0 4.1694 -0.2911 0.0000 C 0 0 0 0.7000 -1.2124 0.0000 C 0 0 0 2 1 1 1 2 3 1 3 4 1 4 5 1 5 6 2 7 8 1 8 9 1 9 10 2 11 12 1 12 13 1 13 14 2 13 15 1 10 11 1 10 16 1 16 17 1 17 18 2 19 5 1 19 8 2 17 19 1 6 7 1 20 2 1 6 20 1 M END > 3264016 > -25.533 > Enamine $$$$ C7H11NO4 MOLSOFT 06181908472D 12 12 0 0 1 0 0 0 0 0999 V2000 -2.1000 1.2124 0.0000 O 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 O 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 3.2870 1.5229 0.0000 O 0 0 0 2.1544 -0.7000 0.0000 N 0 0 0 3.2870 -1.5229 0.0000 C 0 0 0 4.5660 -0.9535 0.0000 C 0 0 0 5.6986 -1.7764 0.0000 O 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 1 2 2 2 3 1 4 2 1 6 4 5 1 5 6 1 6 7 2 6 8 1 9 10 1 10 11 1 8 9 1 12 4 1 8 12 1 M END > 3643327 > -25.531 > Combiblocks $$$$ C9H8ClN3O3 MOLSOFT 06181908472D 16 17 0 0 0 0 0 0 0 0999 V2000 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 O 0 0 0 2.1544 0.7000 0.0000 N 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 3.2870 -1.5229 0.0000 C 0 0 0 3.1407 -2.9152 0.0000 O 0 0 0 4.5660 -0.9535 0.0000 O 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 0.3903 -2.4641 0.0000 C 0 0 0 1.3271 -3.5045 0.0000 N 0 0 0 2.7194 -3.3582 0.0000 C 0 0 0 3.2888 -4.6371 0.0000 C 0 0 0 4.6582 -4.9282 0.0000 Cl 0 0 0 2.2484 -5.5739 0.0000 C 0 0 0 1.0360 -4.8739 0.0000 N 0 0 0 1 2 1 2 3 1 3 4 1 4 5 2 6 7 2 6 8 1 5 6 1 9 2 2 5 9 1 9 10 1 10 11 1 11 12 1 12 13 2 13 14 1 13 15 1 16 11 1 15 16 2 M END > 6658333 > -25.513 > Enamine $$$$ C6H7NO3 MOLSOFT 06181908472D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 3.2870 1.5229 0.0000 C 0 0 0 3.1407 2.9152 0.0000 C 0 0 0 1.8617 3.4847 0.0000 O 0 0 0 4.2733 3.7381 0.0000 O 0 0 0 2.1544 -0.7000 0.0000 O 0 0 0 0.8229 -1.1326 0.0000 N 0 0 0 1 2 1 2 3 1 3 4 2 5 6 1 6 7 2 6 8 1 4 5 1 4 9 1 10 2 2 9 10 1 M END > 403274 > -25.509 > Synquest $$$$ C3H4O3 MOLSOFT 06181908472D 6 6 0 0 1 0 0 0 0 0999 V2000 -2.1000 1.2124 0.0000 O 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 O 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 1.2124 0.7000 0.0000 C 0 0 0 1.2124 -0.7000 0.0000 O 0 0 0 1 2 2 2 3 1 4 2 1 1 4 5 1 6 4 1 5 6 1 M END > 1726126 > -25.506 > Aksci $$$$ C15H21NO3 MOLSOFT 06181908472D 19 19 0 0 1 0 0 0 0 0999 V2000 -3.5000 -1.2124 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -1.4000 0.0000 0.0000 C 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0.7000 1.2124 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 2.8000 -0.0000 0.0000 C 0 0 0 2.1000 -1.2124 0.0000 C 0 0 2 2.8000 -2.4249 0.0000 C 0 0 0 4.2000 -2.4249 0.0000 C 0 0 0 4.9000 -3.6373 0.0000 C 0 0 0 0.7000 -1.2124 0.0000 N 0 0 0 -0.0000 -2.4249 0.0000 C 0 0 0 -1.4000 -2.4249 0.0000 O 0 0 0 0.7000 -3.6373 0.0000 C 0 0 0 -0.0000 -4.8497 0.0000 C 0 0 0 0.7000 -6.0622 0.0000 C 0 0 0 2.1000 -6.0622 0.0000 O 0 0 0 -0.0000 -7.2746 0.0000 O 0 0 0 1 2 2 2 3 1 4 3 1 1 4 5 1 5 6 2 6 7 1 7 8 1 9 10 1 10 11 2 8 9 1 6 12 4 1 8 12 1 12 13 1 13 14 2 13 15 1 15 16 1 16 17 1 17 18 2 17 19 1 M END > 296324 > -25.486 > Aksci $$$$ C7H10N2O3 MOLSOFT 06181908472D 12 12 0 0 0 0 0 0 0 0999 V2000 -4.2000 -0.0000 0.0000 O 0 0 0 -3.5000 -1.2124 0.0000 C 0 0 0 -4.2000 -2.4249 0.0000 O 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -1.4000 0.0000 0.0000 C 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0.7000 1.2124 0.0000 N 0 0 0 2.1000 1.2124 0.0000 N 0 0 0 2.8000 -0.0000 0.0000 C 0 0 0 4.2000 -0.0000 0.0000 O 0 0 0 2.1000 -1.2124 0.0000 C 0 0 0 0.7000 -1.2124 0.0000 C 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 2 7 8 1 8 9 1 9 10 2 9 11 1 12 6 1 11 12 1 M END > 180523 > -25.474 > Sialbb $$$$ C9H15NO4 MOLSOFT 06181908472D 14 14 0 0 1 0 0 0 0 0999 V2000 -3.5000 1.2124 0.0000 C 0 0 0 -2.1000 1.2124 0.0000 C 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 1 -2.1000 -1.2124 0.0000 C 0 0 0 -3.5000 -1.2124 0.0000 O 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 1 3.2870 1.5229 0.0000 C 0 0 0 4.5660 0.9535 0.0000 O 0 0 0 3.1407 2.9152 0.0000 O 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 0.3903 -2.4641 0.0000 O 0 0 0 1 2 1 3 2 1 6 4 5 1 3 4 1 3 6 1 6 7 1 7 8 1 9 10 2 9 11 1 8 9 1 1 8 12 1 13 6 1 12 13 1 13 14 2 M END > 4235143 > -25.468 > Combiblocks $$$$ C5H8O3 MOLSOFT 06181908472D 8 7 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 1.2124 0.0000 O 0 0 0 6.3000 3.6373 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 2 3 5 1 5 6 1 6 7 2 6 8 1 M END > 901313 > -25.466 > Combiblocks $$$$ C7H14N2O4S MOLSOFT 06181908472D 14 13 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 2 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 S 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 7.7000 3.6373 0.0000 C 0 0 1 8.4000 2.4249 0.0000 N 0 0 0 8.4000 4.8497 0.0000 C 0 0 0 7.7000 6.0622 0.0000 O 0 0 0 9.8000 4.8497 0.0000 O 0 0 0 1.4000 2.4249 0.0000 C 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 -0.0000 2.4249 0.0000 O 0 0 0 2 1 1 1 3 4 1 4 5 1 5 6 1 6 7 1 7 8 1 6 7 9 1 9 10 2 9 11 1 2 3 1 2 12 1 12 13 2 12 14 1 M END > 1708208 > -25.464 > Sialbb $$$$ C4H6O3 MOLSOFT 06181908472D 7 7 0 0 1 0 0 0 0 0999 V2000 -2.1000 1.2124 0.0000 O 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 O 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0.9899 0.9899 0.0000 C 0 0 0 1.9799 0.0000 0.0000 C 0 0 0 0.9899 -0.9899 0.0000 O 0 0 0 1 2 2 2 3 1 4 2 1 1 4 5 1 5 6 1 7 4 1 6 7 1 M END > 16083112 > -25.463 > Synquest $$$$ C11H12N2O3S MOLSOFT 06181908472D 17 18 0 0 0 0 0 0 0 0999 V2000 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 S 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 3.3668 1.4000 0.0000 N 0 0 0 4.5792 0.7000 0.0000 C 0 0 0 4.5792 -0.7000 0.0000 N 0 0 0 5.7917 -1.4000 0.0000 C 0 0 0 7.0041 -0.7000 0.0000 C 0 0 0 8.2166 -1.4000 0.0000 C 0 0 0 8.2166 -2.8000 0.0000 O 0 0 0 9.4290 -0.7000 0.0000 O 0 0 0 3.3668 -1.4000 0.0000 C 0 0 0 3.3668 -2.8000 0.0000 O 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 0.3903 -2.4641 0.0000 C 0 0 0 1 2 1 2 3 1 3 4 1 4 5 1 5 6 2 6 7 1 8 9 1 9 10 1 10 11 2 10 12 1 7 8 1 7 13 1 13 14 2 15 4 2 13 15 1 16 2 2 15 16 1 16 17 1 M END > 783693 > -25.454 > Sialbb $$$$ C5H5N3O4 MOLSOFT 06181908472D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.4000 -2.4249 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -3.5000 -1.2124 0.0000 O 0 0 0 -1.4000 -0.0000 0.0000 N 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 N 0 0 0 2.1544 0.7000 0.0000 O 0 0 0 2.1544 -0.7000 0.0000 N 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 0.3903 -2.4641 0.0000 C 0 0 0 -0.9791 -2.7552 0.0000 O 0 0 0 1.3271 -3.5045 0.0000 O 0 0 0 1 2 1 2 3 2 2 4 1 4 5 1 5 6 2 6 7 1 7 8 1 9 5 1 8 9 2 9 10 1 10 11 2 10 12 1 M END > 1072664 > -25.451 > Sialbb $$$$ C14H16N2O9S MOLSOFT 06181908472D 26 27 0 0 1 0 0 0 0 0999 V2000 -5.6000 -4.8497 0.0000 O 0 0 0 -6.3000 -3.6373 0.0000 C 0 0 0 -5.6000 -2.4249 0.0000 C 0 0 0 -4.2000 -2.4249 0.0000 C 0 0 0 -3.5000 -1.2124 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 0.3903 2.4641 0.0000 O 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 0.3903 -2.4641 0.0000 O 0 0 0 -7.7000 -3.6373 0.0000 O 0 0 0 -8.4000 -4.8497 0.0000 N 0 0 0 -7.8306 -6.1287 0.0000 C 0 0 0 -6.4612 -6.4198 0.0000 O 0 0 0 -8.8710 -7.0655 0.0000 C 0 0 0 -10.0834 -6.3655 0.0000 C 0 0 2 -11.3624 -6.9349 0.0000 S 0 0 0 -10.7929 -8.2139 0.0000 O 0 0 0 -11.9318 -5.6560 0.0000 O 0 0 0 -12.6413 -7.5044 0.0000 O 0 0 0 -9.7923 -4.9961 0.0000 C 0 0 0 -10.7291 -3.9557 0.0000 O 0 0 0 1 2 2 3 4 1 4 5 1 5 6 1 6 7 1 7 8 1 8 9 1 9 10 2 9 11 1 11 12 2 13 8 1 12 13 1 13 14 2 2 3 1 2 15 1 15 16 1 16 17 1 17 18 2 17 19 1 19 20 1 21 22 2 21 23 2 21 24 1 20 21 1 6 25 16 1 20 25 1 25 26 2 M END > 2573773 > -25.445 > Chemimprex $$$$ C7H8N2O4 MOLSOFT 06181908472D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.4000 0.0000 0.0000 C 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0.7000 1.2124 0.0000 C 0 0 0 2.1000 1.2124 0.0000 N 0 0 0 2.8000 2.4249 0.0000 C 0 0 0 2.1000 3.6373 0.0000 C 0 0 0 0.7000 3.6373 0.0000 O 0 0 0 2.8000 4.8497 0.0000 O 0 0 0 2.8000 -0.0000 0.0000 C 0 0 0 4.2000 -0.0000 0.0000 O 0 0 0 2.1000 -1.2124 0.0000 N 0 0 0 0.7000 -1.2124 0.0000 C 0 0 0 -0.0000 -2.4249 0.0000 O 0 0 0 1 2 1 2 3 2 3 4 1 5 6 1 6 7 2 6 8 1 4 5 1 4 9 1 9 10 2 9 11 1 12 2 1 11 12 1 12 13 2 M END > 396152 > -25.429 > Sialbb $$$$ C7H11N5O3 MOLSOFT 06181908472D 15 16 0 0 0 0 0 0 0 0999 V2000 -1.4000 -2.4249 0.0000 O 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -3.5000 -1.2124 0.0000 O 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0.8229 1.1326 0.0000 N 0 0 0 2.1544 0.7000 0.0000 N 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 3.2870 -1.5229 0.0000 N 0 0 0 4.5660 -0.9535 0.0000 C 0 0 0 5.6986 -1.7764 0.0000 C 0 0 0 5.5522 -3.1687 0.0000 O 0 0 0 4.2733 -3.7381 0.0000 C 0 0 0 3.1407 -2.9152 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 N 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 2 7 8 1 9 10 1 10 11 1 11 12 1 12 13 1 14 9 1 13 14 1 8 9 1 15 5 1 8 15 2 M END > 1044468 > -25.419 > Synquest $$$$ C4H6O3 MOLSOFT 06181908472D 7 6 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 2 3 5 1 5 6 2 5 7 1 M END > 1532540 > -25.408 > Combiblocks $$$$ C8H8N2O6 MOLSOFT 06181908472D 16 16 0 0 0 0 0 0 0 0999 V2000 -6.3000 -1.2124 0.0000 O 0 0 0 -5.6000 -2.4249 0.0000 C 0 0 0 -6.3000 -3.6373 0.0000 O 0 0 0 -4.2000 -2.4249 0.0000 C 0 0 0 -3.5000 -1.2124 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 N 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -2.1000 1.2124 0.0000 O 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 3.2870 -1.5229 0.0000 N 0 3 0 3.1407 -2.9152 0.0000 O 0 0 0 4.5660 -0.9535 0.0000 O 0 5 0 0.8229 -1.1326 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 1 7 8 2 7 9 1 9 10 2 10 11 1 11 12 2 13 14 2 13 15 1 12 13 1 16 9 1 12 16 1 M CHG 2 13 1 15 -1 M END > 2647822 > -25.408 > Enamine $$$$ C10H15NO3 MOLSOFT 06181908472D 14 15 0 0 1 0 0 0 0 0999 V2000 -2.1000 1.2124 0.0000 O 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 O 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 3.2870 1.5229 0.0000 O 0 0 0 2.1544 -0.7000 0.0000 N 0 0 0 3.2870 -1.5229 0.0000 C 0 0 0 4.6185 -1.0903 0.0000 C 0 0 0 5.4414 -2.2229 0.0000 C 0 0 0 4.6185 -3.3555 0.0000 C 0 0 0 3.2870 -2.9229 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 1 2 2 2 3 1 4 2 1 1 4 5 1 5 6 1 6 7 2 6 8 1 9 10 1 10 11 1 11 12 1 13 9 1 12 13 1 8 9 1 14 4 1 8 14 1 M END > 266732 > -25.407 > Sialbb $$$$ C7H12O3 MOLSOFT 06181908472D 10 9 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 C 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 5.6000 4.8497 0.0000 O 0 0 0 7.7000 3.6373 0.0000 O 0 0 0 1 2 1 2 3 1 2 4 1 4 5 2 4 6 1 6 7 1 7 8 1 8 9 2 8 10 1 M END > 1575049 > -25.398 > Aksci $$$$ C5H8O4 MOLSOFT 06181908472D 9 9 0 0 1 0 0 0 0 0999 V2000 -2.1000 1.2124 0.0000 O 0 0 0 -1.4000 0.0000 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 O 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0.7000 1.2124 0.0000 C 0 0 0 2.1000 1.2124 0.0000 O 0 0 0 2.8000 -0.0000 0.0000 C 0 0 0 2.1000 -1.2124 0.0000 C 0 0 0 0.7000 -1.2124 0.0000 O 0 0 0 1 2 2 2 3 1 4 2 1 1 4 5 1 5 6 1 6 7 1 7 8 1 9 4 1 8 9 1 M END > 20446297 > -25.398 > Combiblocks $$$$ C6H4O3S MOLSOFT 06181908472D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.4000 -2.4249 0.0000 O 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -3.5000 -1.2124 0.0000 O 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -2.1000 1.2124 0.0000 O 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 S 0 0 0 1 2 2 2 3 1 2 4 1 4 5 2 4 6 1 6 7 2 7 8 1 8 9 2 10 6 1 9 10 1 M END > 2141008 > -25.394 > Alfa $$$$ C4H5NO3 MOLSOFT 06181908472D 8 7 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.4249 0.0000 N 0 0 0 0.7000 -1.2124 0.0000 C 0 0 0 2.1000 -1.2124 0.0000 O 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0.7000 1.2124 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 2.8000 0.0000 0.0000 O 0 0 0 2.8000 2.4249 0.0000 O 0 0 0 1 2 1 2 3 2 2 4 1 4 5 2 5 6 1 6 7 2 6 8 1 M END > 12362022 > -25.394 > Enamine $$$$ C4H9NO4S MOLSOFT 06181908472D 10 9 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.5000 1.2124 0.0000 S 0 0 0 3.5000 2.6124 0.0000 O 0 0 0 3.5000 -0.1876 0.0000 O 0 0 0 4.9000 1.2124 0.0000 N 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 7.0000 2.4249 0.0000 C 0 0 0 7.7000 1.2124 0.0000 O 0 0 0 7.7000 3.6373 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 2 3 5 2 3 6 1 6 7 1 7 8 1 8 9 2 8 10 1 M END > 11888649 > -25.379 > Enamine $$$$ C5H8O4 MOLSOFT 06181908472D 9 8 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 5.6000 4.8497 0.0000 O 0 0 0 7.7000 3.6373 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 2 3 5 1 5 6 1 6 7 1 7 8 2 7 9 1 M END > 152993 > -25.377 > Sialbb $$$$ C6H9NO3 MOLSOFT 06181908472D 10 10 0 0 1 0 0 0 0 0999 V2000 -1.4000 0.0000 0.0000 O 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0.7000 1.2124 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 2.8000 -0.0000 0.0000 C 0 0 2 4.2000 -0.0000 0.0000 C 0 0 0 4.9000 -1.2124 0.0000 O 0 0 0 4.9000 1.2124 0.0000 O 0 0 0 2.1000 -1.2124 0.0000 C 0 0 0 0.7000 -1.2124 0.0000 N 0 0 0 1 2 2 2 3 1 3 4 1 4 5 1 6 7 2 6 8 1 5 6 1 6 5 9 1 10 2 1 9 10 1 M END > 12343438 > -25.361 > Synquest $$$$ C6H8O3 MOLSOFT 06181908472D 9 9 0 0 1 0 0 0 0 0999 V2000 -2.1000 1.2124 0.0000 O 0 0 0 -1.4000 0.0000 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 O 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0.7000 1.2124 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 2.8000 -0.0000 0.0000 C 0 0 0 2.1000 -1.2124 0.0000 C 0 0 0 0.7000 -1.2124 0.0000 O 0 0 0 1 2 2 2 3 1 4 2 1 1 4 5 1 5 6 1 6 7 1 7 8 2 9 4 1 8 9 1 M END > 5134454 > -25.36 > Enamine $$$$ C7H12O4 MOLSOFT 06181908472D 11 10 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.5000 1.2124 0.0000 O 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 7.7000 3.6373 0.0000 C 0 0 0 8.4000 4.8497 0.0000 C 0 0 0 7.7000 6.0622 0.0000 O 0 0 0 9.8000 4.8497 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 1 4 5 2 4 6 1 6 7 1 7 8 1 8 9 1 9 10 2 9 11 1 M END > 2015911 > -25.349 > Aksci $$$$ C5H10O3 MOLSOFT 06181908472D 8 7 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 2 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 2 4.2000 0.0000 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 O 0 0 0 2 1 1 6 2 3 1 2 4 1 4 5 1 1 4 6 1 6 7 2 6 8 1 M END > 6030197 > -25.342 > Enamine $$$$ C9H12N2O4 MOLSOFT 06181908472D 15 15 0 0 0 0 0 0 0 0999 V2000 -2.1000 -1.2124 0.0000 C 0 0 0 -1.4000 0.0000 0.0000 O 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0.7000 1.2124 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 2.8000 2.4249 0.0000 O 0 0 0 2.1000 3.6373 0.0000 C 0 0 0 2.8000 -0.0000 0.0000 N 0 0 0 2.1000 -1.2124 0.0000 C 0 0 0 2.8000 -2.4249 0.0000 C 0 0 0 4.2000 -2.4249 0.0000 C 0 0 0 4.9000 -3.6373 0.0000 C 0 0 0 4.2000 -4.8497 0.0000 O 0 0 0 6.3000 -3.6373 0.0000 O 0 0 0 0.7000 -1.2124 0.0000 N 0 0 0 1 2 1 2 3 1 3 4 1 4 5 2 6 7 1 5 6 1 5 8 1 8 9 2 10 11 1 11 12 1 12 13 2 12 14 1 9 10 1 15 3 2 9 15 1 M END > 154352 > -25.327 > Aksci $$$$ C8H13NO3 MOLSOFT 06181908472D 12 12 0 0 1 0 0 0 0 0999 V2000 -2.1000 1.2124 0.0000 C 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 1 3.2870 1.5229 0.0000 C 0 0 0 4.5660 0.9535 0.0000 O 0 0 0 3.1407 2.9152 0.0000 O 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 0.3903 -2.4641 0.0000 O 0 0 0 1 2 1 2 3 1 2 4 1 4 5 1 5 6 1 7 8 2 7 9 1 6 7 1 1 6 10 1 11 4 1 10 11 1 11 12 2 M END > 3671424 > -25.319 > Combiblocks $$$$ C9H12N2O3 MOLSOFT 06181908472D 14 14 0 0 0 0 0 0 0 0999 V2000 -2.1000 1.2124 0.0000 C 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 O 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 0.3903 2.4641 0.0000 C 0 0 0 2.1544 0.7000 0.0000 N 0 0 0 2.1544 -0.7000 0.0000 N 0 0 0 3.2870 -1.5229 0.0000 C 0 0 0 4.5660 -0.9535 0.0000 C 0 0 0 4.7123 0.4389 0.0000 O 0 0 0 5.6986 -1.7764 0.0000 O 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 0.3903 -2.4641 0.0000 C 0 0 0 1 2 1 2 3 2 2 4 1 4 5 1 5 6 1 5 7 2 7 8 1 9 10 1 10 11 2 10 12 1 8 9 1 13 4 2 8 13 1 13 14 1 M END > 4243116 > -25.316 > Enamine $$$$ C5H8O3 MOLSOFT 06181908472D 8 8 0 0 1 0 0 0 0 0999 V2000 -2.1000 1.2124 0.0000 O 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 O 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 O 0 0 0 1 2 2 2 3 1 4 2 1 1 4 5 1 5 6 1 6 7 1 8 4 1 7 8 1 M END > 4262032 > -25.301 > Combiblocks $$$$ C5H6O3 MOLSOFT 06181908472D 8 8 0 0 1 0 0 0 0 0999 V2000 -2.1000 1.2124 0.0000 O 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 O 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 O 0 0 0 1 2 2 2 3 1 4 2 1 1 4 5 1 5 6 2 6 7 1 8 4 1 7 8 1 M END > 12649722 > -25.297 > Enamine $$$$ C4H6O3 MOLSOFT 06181908472D 7 6 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 O 0 0 0 1 2 1 2 3 2 2 4 1 4 5 1 5 6 2 5 7 1 M END > 895089 > -25.293 > Sialbb $$$$ C9H7NO3S MOLSOFT 06181908472D 14 15 0 0 0 0 0 0 0 0999 V2000 -1.4000 -2.4249 0.0000 O 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -3.5000 -1.2124 0.0000 O 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 3.2870 1.5229 0.0000 C 0 0 0 3.2870 2.9229 0.0000 C 0 0 0 4.6185 3.3555 0.0000 C 0 0 0 5.4414 2.2229 0.0000 C 0 0 0 4.6185 1.0903 0.0000 S 0 0 0 2.1544 -0.7000 0.0000 O 0 0 0 0.8229 -1.1326 0.0000 N 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 2 8 9 2 9 10 1 10 11 2 12 8 1 11 12 1 7 8 1 7 13 1 14 5 2 13 14 1 M END > 17170180 > -25.293 > Enamine $$$$ C11H14N2O5S MOLSOFT 06181908472D 19 19 0 0 0 0 0 0 0 0999 V2000 -5.6000 -2.4249 0.0000 C 0 0 0 -4.2000 -2.4249 0.0000 C 0 0 0 -3.5000 -1.2124 0.0000 O 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -1.4000 -2.4249 0.0000 O 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 S 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 3.2870 -1.5229 0.0000 N 0 0 0 4.5660 -0.9535 0.0000 C 0 0 0 4.7123 0.4389 0.0000 O 0 0 0 5.6986 -1.7764 0.0000 C 0 0 0 6.9776 -1.2069 0.0000 C 0 0 0 8.1102 -2.0298 0.0000 C 0 0 0 7.9638 -3.4222 0.0000 O 0 0 0 9.3891 -1.4604 0.0000 O 0 0 0 0.8229 -1.1326 0.0000 N 0 0 0 1 2 1 2 3 1 3 4 1 4 5 2 4 6 1 6 7 1 7 8 2 8 9 1 9 10 1 11 12 1 12 13 2 12 14 1 14 15 1 15 16 1 16 17 2 16 18 1 10 11 1 19 7 1 10 19 2 M END > 154981 > -25.285 > Enamine $$$$ C6H10O3 MOLSOFT 06181908472D 9 8 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 5.6000 4.8497 0.0000 O 0 0 0 7.7000 3.6373 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 2 3 5 1 5 6 1 6 7 1 7 8 2 7 9 1 M END > 394975 > -25.285 > Aksci $$$$ C5H9N3O2 MOLSOFT 06181908472D 10 10 0 0 0 0 0 0 0 0999 V2000 -4.2000 -0.0000 0.0000 O 0 0 0 -3.5000 -1.2124 0.0000 C 0 0 0 -4.2000 -2.4249 0.0000 O 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -1.4000 -0.0000 0.0000 N 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 N 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 N 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 2 7 8 1 8 9 1 10 6 1 9 10 1 M END > 1592098 > -25.271 > Sialbb $$$$ C5H10O3 MOLSOFT 06181908472D 8 7 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 C 0 0 0 3.5000 1.2124 0.0000 C 0 0 1 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 O 0 0 0 1 2 1 2 3 1 2 4 1 4 5 1 6 4 6 1 6 7 2 6 8 1 M END > 389854 > -25.263 > Synquest $$$$ C3H4O3 MOLSOFT 06181908472D 6 5 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 O 0 0 0 1 2 1 2 3 2 2 4 1 4 5 2 4 6 1 M END > 1532517 > -25.263 > Aksci $$$$ C5H10O3 MOLSOFT 06181908472D 8 7 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 2 1.4000 2.4249 0.0000 C 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 -0.0000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 1 4.2000 0.0000 0.0000 C 0 0 0 4.2000 2.4249 0.0000 O 0 0 0 2 1 1 6 3 4 2 3 5 1 2 3 1 2 6 1 6 7 1 6 6 8 1 M END > 6021105 > -25.258 > Enamine $$$$ C10H22N2O6S2 MOLSOFT 06181908472D 20 20 0 0 0 0 0 0 0 0999 V2000 -5.4124 -1.7249 0.0000 O 0 0 0 -4.2000 -2.4249 0.0000 S 0 0 0 -2.9876 -3.1249 0.0000 O 0 0 0 -4.9000 -3.6373 0.0000 O 0 0 0 -3.5000 -1.2124 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -1.4000 0.0000 0.0000 C 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0.7000 1.2124 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 2.8000 -0.0000 0.0000 N 0 0 0 4.2000 -0.0000 0.0000 C 0 0 0 4.9000 1.2124 0.0000 C 0 0 0 6.3000 1.2124 0.0000 C 0 0 0 7.0000 2.4249 0.0000 S 0 0 0 5.7876 3.1249 0.0000 O 0 0 0 8.2124 1.7249 0.0000 O 0 0 0 7.7000 3.6373 0.0000 O 0 0 0 2.1000 -1.2124 0.0000 C 0 0 0 0.7000 -1.2124 0.0000 C 0 0 0 1 2 2 2 3 2 2 4 1 2 5 1 5 6 1 6 7 1 7 8 1 8 9 1 9 10 1 10 11 1 12 13 1 13 14 1 14 15 1 15 16 2 15 17 2 15 18 1 11 12 1 11 19 1 20 8 1 19 20 1 M END > 19798476 > -25.25 > Combiblocks $$$$ C5H10O3 MOLSOFT 06181908472D 8 7 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 1 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 1.2124 0.0000 O 0 0 0 6.3000 3.6373 0.0000 O 0 0 0 2 1 1 1 2 3 1 2 4 1 4 5 1 5 6 1 6 7 2 6 8 1 M END > 6036206 > -25.246 > Enamine $$$$ C8H15NO5 MOLSOFT 06181908472D 14 13 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.3124 0.5124 0.0000 C 0 0 0 0.8876 1.9124 0.0000 C 0 0 0 2.8000 2.4249 0.0000 O 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 4.9000 1.2124 0.0000 O 0 0 0 4.9000 3.6373 0.0000 N 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 7.0000 4.8497 0.0000 C 0 0 2 6.3000 6.0622 0.0000 O 0 0 0 8.4000 4.8497 0.0000 C 0 0 0 9.1000 3.6373 0.0000 O 0 0 0 9.1000 6.0622 0.0000 O 0 0 0 1 2 1 2 3 1 2 4 1 2 5 1 5 6 1 6 7 2 6 8 1 8 9 1 9 10 1 10 11 1 6 10 12 1 12 13 2 12 14 1 M END > 15442565 > -25.246 > Enamine $$$$ C8H8O3S MOLSOFT 06181908472D 12 12 0 0 0 0 0 0 0 0999 V2000 -3.5000 -3.6373 0.0000 O 0 0 0 -4.2000 -2.4249 0.0000 C 0 0 0 -5.6000 -2.4249 0.0000 O 0 0 0 -3.5000 -1.2124 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -2.1000 1.2124 0.0000 O 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 S 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 2 6 8 1 8 9 2 9 10 1 10 11 2 12 8 1 11 12 1 M END > 133392 > -25.243 > Alfa $$$$ C5H7NO3 MOLSOFT 06181908472D 9 9 0 0 1 0 0 0 0 0999 V2000 -1.4000 -0.0000 0.0000 O 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 C 0 0 1 3.2870 -1.5229 0.0000 C 0 0 0 3.1407 -2.9152 0.0000 O 0 0 0 4.5660 -0.9535 0.0000 O 0 0 0 0.8229 -1.1326 0.0000 N 0 0 0 1 2 2 2 3 1 3 4 1 4 5 1 6 7 2 6 8 1 5 6 1 1 9 2 1 5 9 1 M END > 3598263 > -25.24 > Chemimprex $$$$ C9H15NO3 MOLSOFT 06181908472D 13 13 0 0 0 0 0 0 0 0999 V2000 -3.5000 -3.6373 0.0000 O 0 0 0 -4.2000 -2.4249 0.0000 C 0 0 0 -5.6000 -2.4249 0.0000 O 0 0 0 -3.5000 -1.2124 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -1.4000 0.0000 0.0000 C 0 0 0 -2.1000 1.2124 0.0000 O 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0.7000 1.2124 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 2.8000 -0.0000 0.0000 C 0 0 0 2.1000 -1.2124 0.0000 C 0 0 0 0.7000 -1.2124 0.0000 C 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 2 6 8 1 8 9 1 9 10 1 10 11 1 11 12 1 13 8 1 12 13 1 M END > 294579 > -25.239 > Aksci $$$$ C10H15NO4 MOLSOFT 06181908472D 15 16 0 0 1 0 0 0 0 0999 V2000 -2.1000 1.2124 0.0000 O 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 O 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 3.2870 1.5229 0.0000 O 0 0 0 2.1544 -0.7000 0.0000 N 0 0 0 3.2870 -1.5229 0.0000 C 0 0 0 4.5660 -0.9535 0.0000 C 0 0 1 4.8570 0.4159 0.0000 C 0 0 0 6.2494 0.5623 0.0000 C 0 0 0 6.8188 -0.7167 0.0000 C 0 0 0 5.7784 -1.6535 0.0000 O 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 1 2 2 2 3 1 4 2 1 1 4 5 1 5 6 1 6 7 2 6 8 1 10 9 1 1 10 11 1 11 12 1 12 13 1 14 10 1 13 14 1 8 9 1 15 4 1 8 15 1 M END > 1985780 > -25.227 > Enamine $$$$ C12H22O12 MOLSOFT 06181908472D 24 24 0 0 1 0 0 0 0 0999 V2000 -6.3000 1.2124 0.0000 O 0 0 0 -5.6000 2.4249 0.0000 C 0 0 0 -6.3000 3.6373 0.0000 O 0 0 0 -4.2000 2.4249 0.0000 C 0 0 2 -3.5000 3.6373 0.0000 O 0 0 0 -3.5000 1.2124 0.0000 C 0 0 2 -4.2000 0.0000 0.0000 O 0 0 0 -2.1000 1.2124 0.0000 C 0 0 2 -1.4000 0.0000 0.0000 O 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0.7000 1.2124 0.0000 O 0 0 0 2.1000 1.2124 0.0000 C 0 0 2 2.8000 2.4249 0.0000 C 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 2.8000 -0.0000 0.0000 C 0 0 2 4.2000 -0.0000 0.0000 O 0 0 0 2.1000 -1.2124 0.0000 C 0 0 2 2.8000 -2.4249 0.0000 O 0 0 0 0.7000 -1.2124 0.0000 C 0 0 1 -0.0000 -2.4249 0.0000 O 0 0 0 -1.4000 2.4249 0.0000 C 0 0 1 0.0000 2.4249 0.0000 O 0 0 0 -2.1000 3.6373 0.0000 C 0 0 0 -1.4000 4.8497 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 6 4 6 1 6 7 1 1 6 8 1 10 9 1 6 10 11 1 11 12 1 13 14 1 12 13 1 6 12 15 1 15 16 1 6 15 17 1 17 18 1 6 19 10 1 17 19 1 19 20 1 1 8 9 1 1 8 21 1 21 22 1 6 21 23 1 23 24 1 M END > 12405025 > -25.227 > ACROS $$$$ C5H8O4 MOLSOFT 06181908472D 9 8 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.5000 1.2124 0.0000 O 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 5.6000 4.8497 0.0000 O 0 0 0 7.7000 3.6373 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 1 4 5 2 4 6 1 6 7 1 7 8 2 7 9 1 M END > 389716 > -25.224 > Alfa $$$$ C7H8N6O4 MOLSOFT 06181908472D 17 18 0 0 0 0 0 0 0 0999 V2000 -3.5000 -1.2124 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 O 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 0.3903 2.4641 0.0000 C 0 0 0 1.3271 3.5045 0.0000 O 0 0 0 -0.9791 2.7552 0.0000 O 0 0 0 2.1544 0.7000 0.0000 N 0 0 0 2.1544 -0.7000 0.0000 N 0 0 0 0.8229 -1.1326 0.0000 N 0 0 0 0.3903 -2.4641 0.0000 C 0 0 0 1.2132 -3.5967 0.0000 N 0 0 0 0.3903 -4.7294 0.0000 O 0 0 0 -0.9412 -4.2967 0.0000 N 0 0 0 -0.9412 -2.8967 0.0000 C 0 0 0 -2.0738 -2.0738 0.0000 N 0 0 0 1 2 1 2 3 1 3 4 1 4 5 2 6 7 2 6 8 1 5 6 1 5 9 1 9 10 2 11 4 1 10 11 1 11 12 1 12 13 2 13 14 1 14 15 1 16 12 1 15 16 2 16 17 1 M END > 967415 > -25.221 > Synquest $$$$ C6H10O4 MOLSOFT 06181908472D 10 9 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 2 6.3000 1.2124 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 5.6000 4.8497 0.0000 O 0 0 0 7.7000 3.6373 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 2 3 5 1 5 6 1 6 7 1 1 6 8 1 8 9 2 8 10 1 M END > 6763328 > -25.216 > Enamine $$$$ C7H13NO3 MOLSOFT 06181908472D 11 10 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 C 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 N 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 7.7000 3.6373 0.0000 C 0 0 0 8.4000 2.4249 0.0000 O 0 0 0 8.4000 4.8497 0.0000 O 0 0 0 1 2 1 2 3 1 2 4 1 4 5 1 5 6 2 5 7 1 7 8 1 8 9 1 9 10 2 9 11 1 M END > 2527898 > -25.211 > Combiblocks $$$$ C6H12O3 MOLSOFT 06181908472D 9 8 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 2 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 5.6000 4.8497 0.0000 O 0 0 0 7.7000 3.6373 0.0000 O 0 0 0 2 1 1 6 2 3 1 2 4 1 4 5 1 5 6 1 6 7 1 7 8 2 7 9 1 M END > 4218504 > -25.209 > Enamine $$$$ C7H10N2O3 MOLSOFT 06181908472D 12 12 0 0 0 0 0 0 0 0999 V2000 -2.1000 -1.2124 0.0000 C 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 N 0 0 0 2.1544 0.7000 0.0000 O 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 3.2870 -1.5229 0.0000 C 0 0 0 4.5660 -0.9535 0.0000 C 0 0 0 5.6986 -1.7764 0.0000 C 0 0 0 5.5523 -3.1687 0.0000 O 0 0 0 6.9776 -1.2069 0.0000 O 0 0 0 0.8229 -1.1326 0.0000 N 0 0 0 1 2 1 2 3 1 3 4 2 4 5 1 5 6 1 7 8 1 8 9 1 9 10 2 9 11 1 6 7 1 12 3 1 6 12 2 M END > 13483699 > -25.207 > Enamine $$$$ C2H6O4S MOLSOFT 06181908472D 7 6 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 O 0 0 0 2.1000 1.2124 0.0000 S 0 0 0 3.3124 0.5124 0.0000 O 0 0 0 0.8876 1.9124 0.0000 O 0 0 0 2.8000 2.4249 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 4.9000 3.6373 0.0000 O 0 0 0 1 2 2 2 3 2 2 4 1 2 5 1 5 6 1 6 7 1 M END > 3875755 > -25.205 > Alfa $$$$ C16H32O5 MOLSOFT 06181908472D 21 20 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 O 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 7.7000 3.6373 0.0000 C 0 0 0 8.4000 4.8497 0.0000 C 0 0 0 9.8000 4.8497 0.0000 C 0 0 0 10.5000 6.0622 0.0000 C 0 0 1 9.8000 7.2746 0.0000 O 0 0 0 11.9000 6.0622 0.0000 C 0 0 2 12.6000 4.8497 0.0000 O 0 0 0 12.6000 7.2746 0.0000 C 0 0 0 14.0000 7.2746 0.0000 C 0 0 0 14.7000 8.4870 0.0000 C 0 0 0 16.1000 8.4870 0.0000 C 0 0 0 16.8000 9.6995 0.0000 C 0 0 0 18.2000 9.6995 0.0000 C 0 0 0 18.9000 10.9119 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 1 7 8 1 8 9 1 9 10 1 10 11 1 11 12 1 1 11 13 1 13 14 1 1 13 15 1 15 16 1 16 17 1 17 18 1 18 19 1 19 20 1 20 21 1 M END > 3881331 > -25.192 > Alfa $$$$ C4H6O4 MOLSOFT 06181908472D 8 7 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.5000 1.2124 0.0000 O 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 1.2124 0.0000 O 0 0 0 6.3000 3.6373 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 1 4 5 2 4 6 1 6 7 2 6 8 1 M END > 1693437 > -25.189 > Aksci $$$$ C11H19N3O6S MOLSOFT 06181908472D 21 20 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 S 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 2 5.6000 2.4249 0.0000 N 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 5.6000 4.8497 0.0000 O 0 0 0 7.7000 3.6373 0.0000 C 0 0 0 8.4000 4.8497 0.0000 C 0 0 0 9.8000 4.8497 0.0000 C 0 0 2 10.5000 3.6373 0.0000 N 0 0 0 10.5000 6.0622 0.0000 C 0 0 0 9.8000 7.2746 0.0000 O 0 0 0 11.9000 6.0622 0.0000 O 0 0 0 3.5000 3.6373 0.0000 C 0 0 0 4.2000 4.8497 0.0000 O 0 0 0 2.1000 3.6373 0.0000 N 0 0 0 1.4000 4.8497 0.0000 C 0 0 0 -0.0000 4.8497 0.0000 C 0 0 0 -0.7000 3.6373 0.0000 O 0 0 0 -0.7000 6.0622 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 1 5 6 1 6 7 2 6 8 1 8 9 1 9 10 1 10 11 1 1 10 12 1 12 13 2 12 14 1 4 5 1 4 15 1 1 15 16 2 15 17 1 17 18 1 18 19 1 19 20 2 19 21 1 M END > 1532230 > -25.188 > Sialbb $$$$ C6H7N3O3S MOLSOFT 06181908472D 13 13 0 0 0 0 0 0 0 0999 V2000 -4.2000 -0.0000 0.0000 O 0 0 0 -3.5000 -1.2124 0.0000 C 0 0 0 -4.2000 -2.4249 0.0000 O 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -1.4000 0.0000 0.0000 C 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0.7000 1.2124 0.0000 N 0 0 0 2.1000 1.2124 0.0000 N 0 0 0 2.8000 -0.0000 0.0000 C 0 0 0 4.2000 -0.0000 0.0000 S 0 0 0 2.1000 -1.2124 0.0000 N 0 0 0 0.7000 -1.2124 0.0000 C 0 0 0 -0.0000 -2.4249 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 1 7 8 2 8 9 1 9 10 2 9 11 1 12 6 2 11 12 1 12 13 1 M END > 18183243 > -25.176 > Enamine $$$$ C5H7NO3 MOLSOFT 06181908472D 9 9 0 0 1 0 0 0 0 0999 V2000 -1.4000 -0.0000 0.0000 O 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 2 3.2870 1.5229 0.0000 C 0 0 0 4.5660 0.9535 0.0000 O 0 0 0 3.1407 2.9152 0.0000 O 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 N 0 0 0 1 2 2 2 3 1 3 4 1 5 6 2 5 7 1 4 5 1 6 4 8 1 9 2 1 8 9 1 M END > 19088164 > -25.172 > Enamine $$$$ C8H15NO3 MOLSOFT 06181908472D 12 11 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 C 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 N 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 7.7000 3.6373 0.0000 C 0 0 0 8.4000 4.8497 0.0000 C 0 0 0 7.7000 6.0622 0.0000 O 0 0 0 9.8000 4.8497 0.0000 O 0 0 0 1 2 1 2 3 1 2 4 1 4 5 1 5 6 2 5 7 1 7 8 1 8 9 1 9 10 1 10 11 2 10 12 1 M END > 11891622 > -25.169 > Enamine $$$$ C12H17N MOLSOFT 06181908472D 13 14 0 0 1 0 0 0 0 0999 V2000 -1.4000 0.0000 0.0000 C 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0.7000 1.2124 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.4156 1.6913 0.0000 C 0 0 0 1.8569 2.5912 0.0000 C 0 0 0 2.8000 -0.0000 0.0000 N 0 0 0 2.1000 -1.2124 0.0000 C 0 0 0 2.8000 -2.4249 0.0000 C 0 0 0 2.1000 -3.6373 0.0000 C 0 0 0 0.7000 -3.6373 0.0000 C 0 0 0 0.0000 -2.4249 0.0000 C 0 0 0 0.7000 -1.2124 0.0000 C 0 0 0 2 1 1 1 2 3 1 3 4 1 4 5 1 4 6 1 4 7 1 7 8 1 8 9 2 9 10 1 10 11 2 11 12 1 13 8 1 13 2 1 12 13 2 M END > 1235052 > -25.158 > Enamine $$$$ C5H9NO3S MOLSOFT 06181908472D 10 9 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 1 1.4000 2.4249 0.0000 S 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 N 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 5.6000 4.8497 0.0000 O 0 0 0 7.7000 3.6373 0.0000 O 0 0 0 2 1 1 1 2 3 1 2 4 1 4 5 2 4 6 1 6 7 1 7 8 1 8 9 2 8 10 1 M END > 3831551 > -25.157 > Combiblocks $$$$ C12H20N2O5 MOLSOFT 06181908472D 19 19 0 0 1 0 0 0 0 0999 V2000 -1.4000 0.0000 0.0000 C 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0.7000 1.2124 0.0000 C 0 0 0 -0.0000 2.4249 0.0000 O 0 0 0 2.1000 1.2124 0.0000 N 0 0 0 2.8000 2.4249 0.0000 C 0 0 0 2.1000 3.6373 0.0000 C 0 0 0 0.7000 3.6373 0.0000 O 0 0 0 2.8000 4.8497 0.0000 O 0 0 0 2.8000 -0.0000 0.0000 C 0 0 0 2.1000 -1.2124 0.0000 C 0 0 0 0.7000 -1.2124 0.0000 N 0 0 0 -0.0000 -2.4249 0.0000 C 0 0 0 -1.4000 -2.4249 0.0000 O 0 0 0 0.7000 -3.6373 0.0000 O 0 0 0 -0.0000 -4.8497 0.0000 C 0 0 0 1.2124 -5.5497 0.0000 C 0 0 0 -1.2124 -4.1497 0.0000 C 0 0 0 -0.7000 -6.0622 0.0000 C 0 0 0 2 1 1 1 2 3 1 3 4 2 3 5 1 6 7 1 7 8 2 7 9 1 5 6 1 5 10 1 10 11 1 12 2 1 11 12 1 12 13 1 13 14 2 13 15 1 15 16 1 16 17 1 16 18 1 16 19 1 M END > 8535371 > -25.149 > Combiblocks $$$$ C8H12N4O4 MOLSOFT 06181908472D 16 17 0 0 1 0 0 0 0 0999 V2000 -3.5000 -3.6373 0.0000 O 0 0 0 -4.2000 -2.4249 0.0000 C 0 0 0 -5.6000 -2.4249 0.0000 O 0 0 0 -3.5000 -1.2124 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 0.3903 2.4641 0.0000 O 0 0 0 2.1544 0.7000 0.0000 N 0 0 0 2.1544 -0.7000 0.0000 C 0 0 2 2.9773 -1.8326 0.0000 N 0 0 0 2.1544 -2.9652 0.0000 C 0 0 0 2.5870 -4.2967 0.0000 O 0 0 0 0.8229 -2.5326 0.0000 N 0 0 0 0.8229 -1.1326 0.0000 C 0 0 1 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 1 7 8 1 8 9 2 8 10 1 10 11 1 11 12 1 6 12 13 1 13 14 2 13 15 1 16 11 1 16 7 1 16 15 1 1 M END > 356305 > -25.148 > Aksci $$$$ C6H12O3 MOLSOFT 06181908472D 9 8 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 1 6.3000 1.2124 0.0000 O 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 5.6000 4.8497 0.0000 O 0 0 0 7.7000 3.6373 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 5 7 1 7 8 2 7 9 1 M END > 1757853 > -25.142 > Sialbb $$$$ C4H10O4S MOLSOFT 06181908472D 9 8 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 O 0 0 0 2.1000 1.2124 0.0000 S 0 0 0 3.3124 0.5124 0.0000 O 0 0 0 0.8876 1.9124 0.0000 O 0 0 0 2.8000 2.4249 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 4.9000 3.6373 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 7.0000 4.8497 0.0000 O 0 0 0 1 2 2 2 3 2 2 4 1 2 5 1 5 6 1 6 7 1 7 8 1 8 9 1 M END > 1697301 > -25.131 > Enamine $$$$ C5H10O6 MOLSOFT 06181908472D 11 10 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 O 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 1 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 C 0 0 2 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 C 0 0 2 6.3000 1.2124 0.0000 O 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 7.7000 3.6373 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 6 4 6 1 6 7 1 6 6 8 1 8 9 1 1 8 10 1 10 11 1 M END > 895294 > -25.129 > Aksci $$$$ C4H6N4O2 MOLSOFT 06181908472D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.4000 -0.0000 0.0000 N 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 N 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 3.2870 1.5229 0.0000 C 0 0 0 3.1407 2.9152 0.0000 C 0 0 0 1.8617 3.4847 0.0000 O 0 0 0 4.2733 3.7381 0.0000 O 0 0 0 2.1544 -0.7000 0.0000 N 0 0 0 0.8229 -1.1326 0.0000 N 0 0 0 1 2 1 2 3 2 3 4 1 5 6 1 6 7 2 6 8 1 4 5 1 4 9 2 10 2 1 9 10 1 M END > 2573009 > -25.116 > Enamine $$$$ C3H6O3 MOLSOFT 06181908472D 6 5 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 O 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 M END > 895452 > -25.109 > Aksci $$$$ C9H17NO5 MOLSOFT 06181908472D 15 14 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.3124 0.5124 0.0000 C 0 0 0 0.8876 1.9124 0.0000 C 0 0 0 -0.3249 1.2124 0.0000 O 0 0 0 2.8000 2.4249 0.0000 C 0 0 1 2.1000 3.6373 0.0000 O 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 4.9000 1.2124 0.0000 O 0 0 0 4.9000 3.6373 0.0000 N 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 7.0000 4.8497 0.0000 C 0 0 0 8.4000 4.8497 0.0000 C 0 0 0 9.1000 3.6373 0.0000 O 0 0 0 9.1000 6.0622 0.0000 O 0 0 0 1 2 1 2 3 1 4 5 1 2 4 1 2 6 1 6 7 1 1 6 8 1 8 9 2 8 10 1 10 11 1 11 12 1 12 13 1 13 14 2 13 15 1 M END > 5356910 > -25.104 > ACROS $$$$ C3H2N2O3 MOLSOFT 06181908472D 8 8 0 0 0 0 0 0 0 0999 V2000 -2.1000 1.2124 0.0000 O 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 O 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 N 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 O 0 0 0 0.8229 -1.1326 0.0000 N 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 2 6 7 1 8 4 2 7 8 1 M END > 20357828 > -25.103 > Combiblocks $$$$ C3H5NO3 MOLSOFT 06181908472D 7 6 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 O 0 0 0 1 2 1 2 3 2 2 4 1 4 5 1 5 6 2 5 7 1 M END > 901948 > -25.094 > Enamine $$$$ C4H7NO4S MOLSOFT 06181908472D 10 10 0 0 1 0 0 0 0 0999 V2000 -2.1000 1.2124 0.0000 O 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 O 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 S 0 0 0 2.4455 -2.0694 0.0000 O 0 0 0 3.5467 -0.5537 0.0000 O 0 0 0 0.8229 -1.1326 0.0000 N 0 0 0 1 2 2 2 3 1 4 2 1 1 4 5 1 5 6 1 6 7 1 7 8 2 7 9 2 10 4 1 7 10 1 M END > 12649690 > -25.092 > Combiblocks $$$$ C10H17NO3 MOLSOFT 06181908472D 14 14 0 0 1 0 0 0 0 0999 V2000 -4.2000 -2.4249 0.0000 C 0 0 0 -3.5000 -1.2124 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 1 -2.1000 1.2124 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 1 3.2870 1.5229 0.0000 C 0 0 0 4.5660 0.9535 0.0000 O 0 0 0 3.1407 2.9152 0.0000 O 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 0.3903 -2.4641 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 1 4 5 1 1 4 6 1 6 7 1 7 8 1 9 10 2 9 11 1 8 9 1 1 8 12 1 13 6 1 12 13 1 13 14 2 M END > 7262897 > -25.084 > Enamine $$$$ C10H18N4O6 MOLSOFT 06181908472D 20 19 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.5000 1.2124 0.0000 N 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 7.7000 3.6373 0.0000 C 0 0 2 8.4000 2.4249 0.0000 N 0 0 0 8.4000 4.8497 0.0000 C 0 0 0 7.7000 6.0622 0.0000 O 0 0 0 9.8000 4.8497 0.0000 O 0 0 0 1.4000 2.4249 0.0000 N 0 0 0 -0.0000 2.4249 0.0000 C 0 0 1 -0.7000 3.6373 0.0000 C 0 0 0 -2.1000 3.6373 0.0000 C 0 0 0 -2.8000 2.4249 0.0000 O 0 0 0 -2.8000 4.8497 0.0000 O 0 0 0 -0.7000 1.2124 0.0000 C 0 0 0 -2.1000 1.2124 0.0000 O 0 0 0 -0.0000 0.0000 0.0000 O 0 0 0 1 2 2 3 4 1 4 5 1 5 6 1 6 7 1 7 8 1 1 7 9 1 9 10 2 9 11 1 2 3 1 2 12 1 12 13 1 14 15 1 15 16 2 15 17 1 13 14 1 6 13 18 1 18 19 2 18 20 1 M END > 1529646 > -25.08 > Sialbb $$$$ C5H6O4 MOLSOFT 06181908472D 9 9 0 0 1 0 0 0 0 0999 V2000 -1.4000 -0.0000 0.0000 O 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 C 0 0 1 3.2870 -1.5229 0.0000 C 0 0 0 3.1407 -2.9152 0.0000 O 0 0 0 4.5660 -0.9535 0.0000 O 0 0 0 0.8229 -1.1326 0.0000 O 0 0 0 1 2 2 2 3 1 3 4 1 4 5 1 6 7 2 6 8 1 5 6 1 1 9 2 1 5 9 1 M END > 391838 > -25.073 > Enamine $$$$ C6H8O4 MOLSOFT 06181908472D 10 10 0 0 1 0 0 0 0 0999 V2000 -1.4000 -2.4249 0.0000 O 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -3.5000 -1.2124 0.0000 O 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 3.2870 -1.5229 0.0000 O 0 0 0 0.8229 -1.1326 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 5 4 1 1 5 6 1 6 7 1 7 8 1 8 9 2 10 5 1 8 10 1 M END > 3649505 > -25.068 > Synquest $$$$ C7H9NO4 MOLSOFT 06181908472D 12 12 0 0 0 0 0 0 0 0999 V2000 -2.1000 -1.2124 0.0000 C 0 0 0 -1.4000 -0.0000 0.0000 O 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 3.2870 1.5229 0.0000 C 0 0 0 3.1407 2.9152 0.0000 C 0 0 0 4.2733 3.7381 0.0000 C 0 0 0 5.5522 3.1687 0.0000 O 0 0 0 4.1269 5.1305 0.0000 O 0 0 0 2.1544 -0.7000 0.0000 O 0 0 0 0.8229 -1.1326 0.0000 N 0 0 0 1 2 1 2 3 1 3 4 1 4 5 2 6 7 1 7 8 1 8 9 2 8 10 1 5 6 1 5 11 1 12 3 2 11 12 1 M END > 810178 > -25.066 > Sialbb $$$$ C8H13NO4 MOLSOFT 06181908472D 13 13 0 0 0 0 0 0 0 0999 V2000 -3.5000 -3.6373 0.0000 O 0 0 0 -4.2000 -2.4249 0.0000 C 0 0 0 -5.6000 -2.4249 0.0000 O 0 0 0 -3.5000 -1.2124 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -1.4000 0.0000 0.0000 C 0 0 0 -2.1000 1.2124 0.0000 O 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0.7000 1.2124 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 2.8000 -0.0000 0.0000 O 0 0 0 2.1000 -1.2124 0.0000 C 0 0 0 0.7000 -1.2124 0.0000 C 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 2 6 8 1 8 9 1 9 10 1 10 11 1 11 12 1 13 8 1 12 13 1 M END > 294572 > -25.065 > Synquest $$$$ C5H8O3 MOLSOFT 06181908472D 8 8 0 0 1 0 0 0 0 0999 V2000 -2.1000 1.2124 0.0000 O 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 O 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 O 0 0 0 1 2 2 2 3 1 4 2 1 1 4 5 1 5 6 1 6 7 1 8 4 1 7 8 1 M END > 4262032 > -25.063 > ACROS $$$$ C3H5N5O2 MOLSOFT 06181908472D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.4000 -0.0000 0.0000 N 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 N 0 0 0 2.1544 0.7000 0.0000 N 0 0 0 2.1544 -0.7000 0.0000 N 0 0 0 0.8229 -1.1326 0.0000 N 0 0 0 0.3903 -2.4641 0.0000 C 0 0 0 1.3271 -3.5045 0.0000 C 0 0 0 2.6965 -3.2134 0.0000 O 0 0 0 0.8944 -4.8360 0.0000 O 0 0 0 1 2 1 2 3 2 3 4 1 4 5 2 6 2 1 5 6 1 6 7 1 7 8 1 8 9 2 8 10 1 M END > 4143886 > -25.055 > Synquest $$$$ C7H7NO3S MOLSOFT 06181908472D 12 12 0 0 0 0 0 0 0 0999 V2000 -3.5000 -3.6373 0.0000 O 0 0 0 -4.2000 -2.4249 0.0000 C 0 0 0 -5.6000 -2.4249 0.0000 O 0 0 0 -3.5000 -1.2124 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 N 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -2.1000 1.2124 0.0000 O 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 S 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 2 6 8 1 8 9 2 9 10 1 10 11 2 12 8 1 11 12 1 M END > 43548 > -25.053 > Enamine $$$$ C6H10O3 MOLSOFT 06181908472D 9 9 0 0 1 0 0 0 0 0999 V2000 -1.4000 -2.4249 0.0000 O 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -3.5000 -1.2124 0.0000 O 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 5 4 1 1 5 6 1 6 7 1 7 8 1 9 5 1 8 9 1 M END > 4343718 > -25.051 > Enamine $$$$ C11H22O3S MOLSOFT 06181908472D 15 14 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 7.7000 3.6373 0.0000 C 0 0 0 8.4000 4.8497 0.0000 C 0 0 0 9.8000 4.8497 0.0000 S 0 0 1 10.5000 3.6373 0.0000 O 0 0 0 10.5000 6.0622 0.0000 C 0 0 0 11.9000 6.0622 0.0000 C 0 0 0 12.6000 7.2746 0.0000 C 0 0 0 11.9000 8.4870 0.0000 O 0 0 0 14.0000 7.2746 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 7 1 7 8 1 8 9 1 9 10 2 6 9 11 1 11 12 1 12 13 1 13 14 2 13 15 1 M END > 17357184 > -25.051 > Synquest $$$$ C3H4N4O2 MOLSOFT 06181908472D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.4000 -2.4249 0.0000 O 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -3.5000 -1.2124 0.0000 O 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 N 0 0 0 2.1544 0.7000 0.0000 N 0 0 0 2.1544 -0.7000 0.0000 N 0 0 0 0.8229 -1.1326 0.0000 N 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 2 6 7 1 7 8 2 9 5 1 8 9 1 M END > 5178980 > -25.047 > Enamine $$$$ C8H18N2O3S MOLSOFT 06181908472D 14 13 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 S 0 0 2 5.6000 3.8249 0.0000 N 0 0 0 5.6000 1.0249 0.0000 O 0 0 0 7.0000 2.4249 0.0000 C 0 0 0 7.7000 3.6373 0.0000 C 0 0 0 9.1000 3.6373 0.0000 C 0 0 2 9.8000 2.4249 0.0000 N 0 0 0 9.8000 4.8497 0.0000 C 0 0 0 9.1000 6.0622 0.0000 O 0 0 0 11.2000 4.8497 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 1 4 5 1 5 6 2 6 5 7 2 5 8 1 8 9 1 9 10 1 10 11 1 1 10 12 1 12 13 2 12 14 1 M END > 1529986 > -25.046 > Synquest $$$$ C5H9NO3 MOLSOFT 06181908472D 9 8 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 N 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 5.6000 4.8497 0.0000 O 0 0 0 7.7000 3.6373 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 2 3 5 1 5 6 1 6 7 1 7 8 2 7 9 1 M END > 1606052 > -25.042 > Aksci $$$$ C8H16O3 MOLSOFT 06181908472D 11 10 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 7.7000 3.6373 0.0000 C 0 0 1 8.4000 2.4249 0.0000 O 0 0 0 8.4000 4.8497 0.0000 C 0 0 0 7.7000 6.0622 0.0000 O 0 0 0 9.8000 4.8497 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 7 1 7 8 1 6 7 9 1 9 10 2 9 11 1 M END > 2146644 > -25.039 > Combiblocks $$$$ C9H8N4O5 MOLSOFT 06181908472D 18 19 0 0 0 0 0 0 0 0999 V2000 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 O 0 0 0 2.1544 0.7000 0.0000 N 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 3.2870 -1.5229 0.0000 C 0 0 0 3.1407 -2.9152 0.0000 O 0 0 0 4.5660 -0.9535 0.0000 O 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 0.3903 -2.4641 0.0000 C 0 0 0 1.3271 -3.5045 0.0000 N 0 0 0 2.7194 -3.3582 0.0000 C 0 0 0 3.2888 -4.6371 0.0000 C 0 0 0 4.6582 -4.9282 0.0000 N 0 3 0 5.0909 -6.2597 0.0000 O 0 0 0 5.5950 -3.8878 0.0000 O 0 5 0 2.2484 -5.5739 0.0000 C 0 0 0 1.0360 -4.8739 0.0000 N 0 0 0 1 2 1 2 3 1 3 4 1 4 5 2 6 7 2 6 8 1 5 6 1 9 2 2 5 9 1 9 10 1 10 11 1 11 12 1 12 13 2 14 15 2 14 16 1 13 14 1 13 17 1 18 11 1 17 18 2 M CHG 2 14 1 16 -1 M END > 4237687 > -25.037 > Enamine $$$$ C3H5NO3 MOLSOFT 06181908472D 7 6 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 N 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 2 3 5 1 5 6 2 5 7 1 M END > 1529079 > -25.031 > Synquest $$$$ C8H14O3 MOLSOFT 06181908472D 11 11 0 0 1 0 0 0 0 0999 V2000 -2.1000 -1.2124 0.0000 C 0 0 0 -1.4000 0.0000 0.0000 O 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0.7000 1.2124 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 2.8000 -0.0000 0.0000 C 0 0 0 2.1000 -1.2124 0.0000 C 0 0 2 2.8000 -2.4249 0.0000 C 0 0 0 2.1000 -3.6373 0.0000 O 0 0 0 4.2000 -2.4249 0.0000 O 0 0 0 0.7000 -1.2124 0.0000 C 0 0 0 1 2 1 3 2 1 1 3 4 1 4 5 1 5 6 1 6 7 1 8 9 2 8 10 1 7 8 1 6 11 3 1 7 11 1 M END > 389558 > -25.025 > Aksci $$$$ C4H8O3 MOLSOFT 06181908472D 7 6 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.5000 1.2124 0.0000 C 0 0 1 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 1 6 3 5 1 5 6 2 5 7 1 M END > 1693559 > -25.022 > Enamine $$$$ C5H10O4 MOLSOFT 06181908472D 9 8 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 O 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 7.7000 3.6373 0.0000 C 0 0 0 8.4000 2.4249 0.0000 O 0 0 0 8.4000 4.8497 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 7 1 7 8 2 7 9 1 M END > 1716460 > -25.013 > Sialbb $$$$ C4H6N2O2S MOLSOFT 06181908472D 9 9 0 0 1 0 0 0 0 0999 V2000 -1.4000 -0.0000 0.0000 N 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 N 0 0 0 2.1544 0.7000 0.0000 C 0 0 1 3.2870 1.5229 0.0000 C 0 0 0 4.5660 0.9535 0.0000 O 0 0 0 3.1407 2.9152 0.0000 O 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 S 0 0 0 1 2 1 2 3 2 3 4 1 5 6 2 5 7 1 4 5 1 1 4 8 1 9 2 1 8 9 1 M END > 13350938 > -25.006 > Combiblocks $$$$ C9H9N3O3 MOLSOFT 06181908472D 15 16 0 0 0 0 0 0 0 0999 V2000 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 O 0 0 0 2.1544 0.7000 0.0000 N 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 3.2870 -1.5229 0.0000 C 0 0 0 3.1407 -2.9152 0.0000 O 0 0 0 4.5660 -0.9535 0.0000 O 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 0.3903 -2.4641 0.0000 C 0 0 0 1.3271 -3.5045 0.0000 N 0 0 0 2.7194 -3.3582 0.0000 C 0 0 0 3.2888 -4.6371 0.0000 C 0 0 0 2.2484 -5.5739 0.0000 N 0 0 0 1.0360 -4.8739 0.0000 C 0 0 0 1 2 1 2 3 1 3 4 1 4 5 2 6 7 2 6 8 1 5 6 1 9 2 2 5 9 1 9 10 1 10 11 1 11 12 1 12 13 2 13 14 1 15 11 1 14 15 2 M END > 13945716 > -25.005 > Combiblocks $$$$ C7H12N2O5 MOLSOFT 06181908472D 14 13 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.5000 1.2124 0.0000 O 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 N 0 0 0 6.3000 3.6373 0.0000 C 0 0 1 7.7000 3.6373 0.0000 C 0 0 0 8.4000 4.8497 0.0000 C 0 0 0 7.7000 6.0622 0.0000 N 0 0 0 9.8000 4.8497 0.0000 O 0 0 0 5.6000 4.8497 0.0000 C 0 0 0 6.3000 6.0622 0.0000 O 0 0 0 4.2000 4.8497 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 1 4 5 2 4 6 1 6 7 1 8 9 1 9 10 1 9 11 2 7 8 1 6 7 12 1 12 13 2 12 14 1 M END > 2572189 > -24.99 > Alfa $$$$ C11H23NO2 MOLSOFT 06181908472D 14 13 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 7.7000 3.6373 0.0000 C 0 0 0 8.4000 4.8497 0.0000 C 0 0 0 9.8000 4.8497 0.0000 C 0 0 0 10.5000 6.0622 0.0000 C 0 0 0 11.9000 6.0622 0.0000 C 0 0 0 12.6000 7.2746 0.0000 C 0 0 0 11.9000 8.4870 0.0000 O 0 0 0 14.0000 7.2746 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 7 1 7 8 1 8 9 1 9 10 1 10 11 1 11 12 1 12 13 2 12 14 1 M END > 1763117 > -24.87 > ACROS $$$$ C8H13NO3 MOLSOFT 06181908472D 12 12 0 0 0 0 0 0 0 0999 V2000 -2.1000 1.2124 0.0000 C 0 0 0 -1.4000 0.0000 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 O 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0.7000 1.2124 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 2.8000 -0.0000 0.0000 C 0 0 0 4.2000 -0.0000 0.0000 C 0 0 0 4.9000 -1.2124 0.0000 O 0 0 0 4.9000 1.2124 0.0000 O 0 0 0 2.1000 -1.2124 0.0000 C 0 0 0 0.7000 -1.2124 0.0000 C 0 0 0 1 2 1 2 3 2 2 4 1 4 5 1 5 6 1 6 7 1 8 9 2 8 10 1 7 8 1 7 11 1 12 4 1 11 12 1 M END > 58130 > -24.854 > Alfa $$$$ C6H8O3 MOLSOFT 06181908472D 9 9 0 0 1 0 0 0 0 0999 V2000 -1.4000 -0.0000 0.0000 O 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 C 0 0 1 3.2870 -1.5229 0.0000 C 0 0 0 3.1407 -2.9152 0.0000 O 0 0 0 4.5660 -0.9535 0.0000 O 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 1 2 2 2 3 1 3 4 1 4 5 1 6 7 2 6 8 1 5 6 1 1 9 2 1 5 9 1 M END > 404131 > -24.845 > ACROS $$$$ C6H10O4 MOLSOFT 06181908472D 10 9 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.5000 1.2124 0.0000 O 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 7.7000 3.6373 0.0000 C 0 0 0 8.4000 2.4249 0.0000 O 0 0 0 8.4000 4.8497 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 1 4 5 2 4 6 1 6 7 1 7 8 1 8 9 2 8 10 1 M END > 2004473 > -24.793 > ACROS $$$$ C6H10O4 MOLSOFT 06181908472D 10 9 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.5000 1.2124 0.0000 O 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 7.7000 3.6373 0.0000 C 0 0 0 8.4000 2.4249 0.0000 O 0 0 0 8.4000 4.8497 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 1 4 5 2 4 6 1 6 7 1 7 8 1 8 9 2 8 10 1 M END > 1542866 > -24.78 > Alfa $$$$ C2H7O4P MOLSOFT 06181908472D 7 6 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 O 0 0 0 3.5000 1.2124 0.0000 P 0 0 0 3.5000 2.6124 0.0000 O 0 0 0 3.5000 -0.1876 0.0000 O 0 0 0 4.9000 1.2124 0.0000 O 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 1 2 1 2 3 1 3 4 2 3 5 1 3 6 1 6 7 1 M END > 3957811 > -24.717 > ACROS $$$$ C5H6N2O2S MOLSOFT 06181908472D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.4000 -0.0000 0.0000 N 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 N 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 3.2870 1.5229 0.0000 C 0 0 0 3.1407 2.9152 0.0000 C 0 0 0 1.8617 3.4847 0.0000 O 0 0 0 4.2733 3.7381 0.0000 O 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 S 0 0 0 1 2 1 2 3 2 3 4 1 5 6 1 6 7 2 6 8 1 4 5 1 4 9 2 10 2 1 9 10 1 M END > 155667 > -24.697 > Alfa $$$$ C12H22O11 MOLSOFT 06181908472D 23 24 0 0 1 0 0 0 0 0999 V2000 -2.1000 -1.2124 0.0000 O 0 0 0 -1.4000 0.0000 0.0000 C 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0.7000 1.2124 0.0000 O 0 0 0 2.1000 1.2124 0.0000 C 0 0 2 2.8000 2.4249 0.0000 O 0 0 0 2.8000 -0.0000 0.0000 C 0 0 2 4.2000 -0.0000 0.0000 O 0 0 0 2.1000 -1.2124 0.0000 C 0 0 1 2.8000 -2.4249 0.0000 O 0 0 0 0.7000 -1.2124 0.0000 C 0 0 2 -0.0000 -2.4249 0.0000 O 0 0 0 0.7000 -3.6373 0.0000 C 0 0 2 2.1000 -3.6373 0.0000 O 0 0 0 2.8000 -4.8497 0.0000 C 0 0 2 4.2000 -4.8497 0.0000 C 0 0 0 4.9000 -3.6373 0.0000 O 0 0 0 2.1000 -6.0622 0.0000 C 0 0 2 2.8000 -7.2746 0.0000 O 0 0 0 0.7000 -6.0622 0.0000 C 0 0 2 0.0000 -7.2746 0.0000 O 0 0 0 -0.0000 -4.8497 0.0000 C 0 0 1 -1.4000 -4.8497 0.0000 O 0 0 0 1 2 1 3 2 1 1 3 4 1 4 5 1 5 6 1 6 5 7 1 7 8 1 6 7 9 1 9 10 1 1 11 3 1 9 11 1 11 12 1 6 13 12 1 6 13 14 1 14 15 1 16 17 1 15 16 1 6 15 18 1 18 19 1 6 18 20 1 20 21 1 6 22 13 1 20 22 1 22 23 1 1 M END > 4095793 > -24.693 > Alfa $$$$ C18H36N4O11 MOLSOFT 06181908472D 33 35 0 0 1 0 0 0 0 0999 V2000 -2.1000 -1.2124 0.0000 N 0 0 0 -1.4000 0.0000 0.0000 C 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0.7000 1.2124 0.0000 O 0 0 0 2.1000 1.2124 0.0000 C 0 0 2 2.8000 2.4249 0.0000 O 0 0 0 2.1000 3.6373 0.0000 C 0 0 2 0.7000 3.6373 0.0000 C 0 0 1 -0.0000 2.4249 0.0000 N 0 0 0 -0.0000 4.8497 0.0000 C 0 0 0 0.7000 6.0622 0.0000 C 0 0 2 -0.0000 7.2746 0.0000 N 0 0 0 2.1000 6.0622 0.0000 C 0 0 2 2.8000 7.2746 0.0000 O 0 0 0 2.1000 8.4870 0.0000 C 0 0 1 0.7000 8.4870 0.0000 O 0 0 0 -0.0000 9.6995 0.0000 C 0 0 1 -1.4000 9.6995 0.0000 C 0 0 0 -2.1000 8.4871 0.0000 O 0 0 0 0.7000 10.9119 0.0000 C 0 0 1 -0.0000 12.1244 0.0000 O 0 0 0 2.1000 10.9119 0.0000 C 0 0 1 2.8000 12.1244 0.0000 N 0 0 0 2.8000 9.6995 0.0000 C 0 0 2 4.2000 9.6995 0.0000 O 0 0 0 2.8000 4.8497 0.0000 C 0 0 2 4.2000 4.8497 0.0000 O 0 0 0 2.8000 -0.0000 0.0000 C 0 0 1 4.2000 -0.0000 0.0000 O 0 0 0 2.1000 -1.2124 0.0000 C 0 0 1 2.8000 -2.4249 0.0000 O 0 0 0 0.7000 -1.2124 0.0000 C 0 0 2 -0.0000 -2.4249 0.0000 O 0 0 0 1 2 1 3 2 1 1 3 4 1 4 5 1 7 6 1 6 7 8 1 8 9 1 1 8 10 1 10 11 1 11 12 1 6 11 13 1 15 14 1 1 15 16 1 16 17 1 18 19 1 17 18 1 1 17 20 1 20 21 1 1 20 22 1 22 23 1 1 24 15 1 22 24 1 24 25 1 6 13 14 1 6 26 7 1 13 26 1 26 27 1 6 5 6 1 6 5 28 1 28 29 1 1 28 30 1 30 31 1 1 32 3 1 30 32 1 32 33 1 6 M END > 169290028 > -24.532 > ACROS $$$$ C11H16N8O8 MOLSOFT 06181908472D 27 28 0 0 1 0 0 0 0 0999 V2000 -5.6000 -4.8497 0.0000 O 0 0 0 -6.3000 -3.6373 0.0000 C 0 0 0 -5.6000 -2.4249 0.0000 N 0 0 0 -4.2000 -2.4249 0.0000 C 0 0 0 -3.5000 -1.2124 0.0000 N 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -1.4000 -2.4249 0.0000 O 0 0 0 -1.4000 -0.0000 0.0000 N 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0.8229 1.1326 0.0000 C 0 0 0 0.3903 2.4641 0.0000 O 0 0 0 2.1544 0.7000 0.0000 N 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 3.2870 -1.5229 0.0000 O 0 0 0 0.8229 -1.1326 0.0000 N 0 0 0 0.3903 -2.4641 0.0000 C 0 0 0 1.3271 -3.5045 0.0000 O 0 0 0 -7.7000 -3.6373 0.0000 N 0 0 0 -8.4000 -4.8497 0.0000 C 0 0 1 -7.8306 -6.1287 0.0000 C 0 0 0 -6.4612 -6.4198 0.0000 O 0 0 0 -8.8710 -7.0655 0.0000 N 0 0 0 -10.0834 -6.3655 0.0000 C 0 0 0 -11.3624 -6.9349 0.0000 O 0 0 0 -9.7923 -4.9961 0.0000 N 0 0 0 -10.7291 -3.9557 0.0000 C 0 0 0 -12.0985 -4.2468 0.0000 O 0 0 0 1 2 2 3 4 1 4 5 1 5 6 1 6 7 2 6 8 1 9 8 1 1 9 10 1 10 11 2 10 12 1 12 13 1 13 14 2 15 9 1 13 15 1 15 16 1 16 17 1 2 3 1 2 18 1 19 18 1 1 19 20 1 20 21 2 20 22 1 22 23 1 23 24 2 25 19 1 23 25 1 25 26 1 26 27 1 M END > 4245710 > -24.459 > ACROS $$$$ C6H8O3 MOLSOFT 06181908472D 9 9 0 0 1 0 0 0 0 0999 V2000 -1.4000 -0.0000 0.0000 O 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 C 0 0 2 3.2870 -1.5229 0.0000 C 0 0 0 3.1407 -2.9152 0.0000 O 0 0 0 4.5660 -0.9535 0.0000 O 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 1 2 2 2 3 1 3 4 1 4 5 1 6 7 2 6 8 1 5 6 1 6 9 2 1 5 9 1 M END > 404130 > -24.457 > ACROS $$$$ C5H8O3 MOLSOFT 06181908472D 8 8 0 0 1 0 0 0 0 0999 V2000 -2.1000 1.2124 0.0000 O 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 O 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 O 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 1 2 2 2 3 1 4 2 1 1 4 5 1 5 6 1 6 7 1 8 4 1 7 8 1 M END > 389610 > -24.438 > ACROS $$$$ C2H2O3 MOLSOFT 06181908472D 5 4 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 O 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 O 0 0 0 1 2 2 2 3 1 3 4 2 3 5 1 M END > 4658554 > -24.434 > ACROS $$$$ C6H11NO4 MOLSOFT 06181908472D 11 10 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 1 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 5.6000 4.8497 0.0000 O 0 0 0 7.7000 3.6373 0.0000 O 0 0 0 1.4000 2.4249 0.0000 C 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 -0.0000 2.4249 0.0000 O 0 0 0 2 1 1 6 3 4 1 4 5 1 5 6 1 6 7 2 6 8 1 2 3 1 2 9 1 9 10 2 9 11 1 M END > 1532798 > -24.395 > Alfa $$$$ C5H6N2O4 MOLSOFT 06181908472D 11 11 0 0 1 0 0 0 0 0999 V2000 -1.4000 -2.4249 0.0000 O 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -3.5000 -1.2124 0.0000 O 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0.8229 1.1326 0.0000 N 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 3.2870 1.5229 0.0000 O 0 0 0 2.1544 -0.7000 0.0000 N 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 0.3903 -2.4641 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 5 4 1 1 5 6 1 6 7 1 7 8 2 7 9 1 10 5 1 9 10 1 10 11 2 M END > 901817 > -24.327 > ACROS $$$$ C13H21F3N2O5 MOLSOFT 06181908472D 23 22 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.3124 0.5124 0.0000 C 0 0 0 0.8876 1.9124 0.0000 C 0 0 0 2.8000 2.4249 0.0000 O 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 4.9000 1.2124 0.0000 O 0 0 0 4.9000 3.6373 0.0000 N 0 0 0 6.3000 3.6373 0.0000 C 0 0 2 7.0000 4.8497 0.0000 C 0 0 0 8.4000 4.8497 0.0000 C 0 0 0 9.1000 6.0622 0.0000 C 0 0 0 10.5000 6.0622 0.0000 C 0 0 0 11.2000 7.2746 0.0000 N 0 0 0 12.6000 7.2746 0.0000 C 0 0 0 13.3000 6.0622 0.0000 O 0 0 0 13.3000 8.4870 0.0000 C 0 0 0 12.0876 9.1870 0.0000 F 0 0 0 14.5124 7.7870 0.0000 F 0 0 0 14.0000 9.6995 0.0000 F 0 0 0 7.0000 2.4249 0.0000 C 0 0 0 6.3000 1.2124 0.0000 O 0 0 0 8.4000 2.4249 0.0000 O 0 0 0 1 2 1 2 3 1 2 4 1 2 5 1 5 6 1 6 7 2 6 8 1 8 9 1 10 11 1 11 12 1 12 13 1 13 14 1 14 15 1 15 16 2 15 17 1 17 18 1 17 19 1 17 20 1 9 10 1 6 9 21 1 21 22 2 21 23 1 M END > 1640316 > -24.324 > Alfa $$$$ C2H8NO3P MOLSOFT 06181908472D 7 6 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 P 0 0 0 5.4124 1.7249 0.0000 O 0 0 0 2.9876 3.1249 0.0000 O 0 0 0 4.9000 3.6373 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 1 4 5 2 4 6 1 4 7 1 M END > 55157330 > -24.318 > ACROS $$$$ C5H6N2O4 MOLSOFT 06181908472D 11 11 0 0 1 0 0 0 0 0999 V2000 -1.4000 -2.4249 0.0000 O 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -3.5000 -1.2124 0.0000 O 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0.8229 1.1326 0.0000 N 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 3.2870 1.5229 0.0000 O 0 0 0 2.1544 -0.7000 0.0000 N 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 0.3903 -2.4641 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 5 4 1 6 5 6 1 6 7 1 7 8 2 7 9 1 10 5 1 9 10 1 10 11 2 M END > 1081234 > -24.302 > ACROS $$$$ C5H9NO4 MOLSOFT 06181908472D 10 9 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 2 3.3124 0.5124 0.0000 N 0 0 0 2.8000 2.4249 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 4.9000 1.2124 0.0000 O 0 0 0 4.9000 3.6373 0.0000 O 0 0 0 0.8876 1.9124 0.0000 C 0 0 0 0.8876 3.3124 0.0000 O 0 0 0 -0.3249 1.2124 0.0000 O 0 0 0 2 1 1 1 2 3 1 4 5 1 5 6 2 5 7 1 2 4 1 2 8 1 8 9 2 8 10 1 M END > 2516276 > -24.262 > ACROS $$$$ C3H5NO3 MOLSOFT 06181908472D 7 6 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 O 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.5000 1.2124 0.0000 N 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 1.2124 0.0000 O 0 0 0 6.3000 3.6373 0.0000 O 0 0 0 1 2 2 2 3 1 3 4 1 4 5 1 5 6 2 5 7 1 M END > 1733657 > -24.235 > Alfa $$$$ C5H8FNO4 MOLSOFT 06181908472D 11 10 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 1 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 2 3.5000 3.6373 0.0000 F 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 1.2124 0.0000 O 0 0 0 6.3000 3.6373 0.0000 O 0 0 0 1.4000 2.4249 0.0000 C 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 -0.0000 2.4249 0.0000 O 0 0 0 2 1 1 6 3 4 1 4 5 1 6 4 6 1 6 7 2 6 8 1 2 3 1 2 9 1 9 10 2 9 11 1 M END > 2169442 > -24.233 > Alfa $$$$ CH6NO3P MOLSOFT 06181908472D 6 5 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.5000 1.2124 0.0000 P 0 0 0 3.5000 2.6124 0.0000 O 0 0 0 3.5000 -0.1876 0.0000 O 0 0 0 4.9000 1.2124 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 2 3 5 1 3 6 1 M END > 8418339 > -24.231 > ACROS $$$$ C7H8O3 MOLSOFT 06181908472D 10 10 0 0 0 0 0 0 0 0999 V2000 -4.2000 -0.0000 0.0000 O 0 0 0 -3.5000 -1.2124 0.0000 C 0 0 0 -4.2000 -2.4249 0.0000 O 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 2 7 8 1 8 9 2 10 6 1 9 10 1 M END > 152318 > -24.209 > Alfa $$$$ C6H12O6 MOLSOFT 06181908472D 12 12 0 0 1 0 0 0 0 0999 V2000 -2.1000 -1.2124 0.0000 O 0 0 0 -1.4000 0.0000 0.0000 C 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0.7000 1.2124 0.0000 O 0 0 0 2.1000 1.2124 0.0000 C 0 0 2 2.8000 2.4249 0.0000 O 0 0 0 2.8000 -0.0000 0.0000 C 0 0 1 4.2000 -0.0000 0.0000 O 0 0 0 2.1000 -1.2124 0.0000 C 0 0 2 2.8000 -2.4249 0.0000 O 0 0 0 0.7000 -1.2124 0.0000 C 0 0 2 -0.0000 -2.4249 0.0000 O 0 0 0 1 2 1 3 2 1 6 3 4 1 4 5 1 5 6 1 6 5 7 1 7 8 1 1 7 9 1 9 10 1 6 11 3 1 9 11 1 11 12 1 6 M END > 895055 > -24.197 > ACROS $$$$ C5H12N2O3S MOLSOFT 06181908472D 11 10 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 S 0 0 2 3.3124 0.5124 0.0000 N 0 0 0 0.8876 1.9124 0.0000 O 0 0 0 2.8000 2.4249 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 4.9000 3.6373 0.0000 C 0 0 2 4.2000 4.8497 0.0000 N 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 7.0000 2.4249 0.0000 O 0 0 0 7.0000 4.8497 0.0000 O 0 0 0 2 1 1 6 2 3 2 2 4 2 2 5 1 5 6 1 6 7 1 7 8 1 6 7 9 1 9 10 2 9 11 1 M END > 12366795 > -24.194 > ACROS $$$$ C12H22O11 MOLSOFT 06181908472D 23 24 0 0 1 0 0 0 0 0999 V2000 -2.1000 -1.2124 0.0000 O 0 0 0 -1.4000 0.0000 0.0000 C 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0.7000 1.2124 0.0000 O 0 0 0 2.1000 1.2124 0.0000 C 0 0 1 2.8000 2.4249 0.0000 O 0 0 0 2.1000 3.6373 0.0000 C 0 0 2 0.7000 3.6373 0.0000 C 0 0 2 -0.0000 2.4249 0.0000 C 0 0 0 -1.4000 2.4249 0.0000 O 0 0 0 -0.0000 4.8497 0.0000 O 0 0 0 0.7000 6.0622 0.0000 C 0 0 1 -0.0000 7.2746 0.0000 O 0 0 0 2.1000 6.0622 0.0000 C 0 0 2 2.8000 7.2746 0.0000 O 0 0 0 2.8000 4.8497 0.0000 C 0 0 2 4.2000 4.8497 0.0000 O 0 0 0 2.8000 -0.0000 0.0000 C 0 0 1 4.2000 -0.0000 0.0000 O 0 0 0 2.1000 -1.2124 0.0000 C 0 0 1 2.8000 -2.4249 0.0000 O 0 0 0 0.7000 -1.2124 0.0000 C 0 0 2 -0.0000 -2.4249 0.0000 O 0 0 0 1 2 1 3 2 1 6 3 4 1 4 5 1 7 6 1 6 7 8 1 9 10 1 8 9 1 6 8 11 1 11 12 1 12 13 1 1 12 14 1 14 15 1 6 16 7 1 14 16 1 16 17 1 6 5 6 1 1 5 18 1 18 19 1 1 18 20 1 20 21 1 1 22 3 1 20 22 1 22 23 1 6 M END > 12404986 > -24.193 > ACROS $$$$ C13H21BN2O4 MOLSOFT 06181908472D 20 22 0 0 0 0 0 0 0 0999 V2000 -1.0404 0.9368 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 -1.0404 -0.9368 0.0000 C 0 0 0 0.8229 1.1326 0.0000 O 0 0 0 2.1544 0.7000 0.0000 B 0 0 0 3.2870 1.5229 0.0000 C 0 0 0 3.2870 2.9229 0.0000 C 0 0 0 4.6185 3.3555 0.0000 N 0 0 0 5.4414 2.2229 0.0000 N 0 0 0 6.8414 2.2229 0.0000 C 0 0 0 7.5414 3.4353 0.0000 C 0 0 0 6.9719 4.7143 0.0000 O 0 0 0 8.0124 5.6511 0.0000 C 0 0 0 9.2248 4.9511 0.0000 C 0 0 0 8.9337 3.5817 0.0000 O 0 0 0 4.6185 1.0903 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 O 0 0 0 0.8229 -1.1326 0.0000 C 0 0 0 -0.3895 -1.8326 0.0000 C 0 0 0 1.3923 -2.4116 0.0000 C 0 0 0 1 2 1 2 3 1 2 4 1 4 5 1 6 7 1 7 8 2 8 9 1 10 11 1 11 12 1 12 13 1 13 14 1 15 11 1 14 15 1 9 10 1 16 6 2 9 16 1 5 6 1 5 17 1 18 2 1 17 18 1 18 19 1 18 20 1 M END > 169743592 > -24.177 > ACROS $$$$ C6H10O3 MOLSOFT 06181908472D 9 9 0 0 0 0 0 0 0 0999 V2000 -2.1000 1.2124 0.0000 O 0 0 0 -1.4000 0.0000 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 O 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0.7000 1.2124 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 2.8000 -0.0000 0.0000 O 0 0 0 2.1000 -1.2124 0.0000 C 0 0 0 0.7000 -1.2124 0.0000 C 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 1 7 8 1 9 4 1 8 9 1 M END > 1555499 > -24.115 > Alfa $$$$ C5H4O5S MOLSOFT 06181908472D 11 11 0 0 0 0 0 0 0 0999 V2000 -2.1000 -1.2124 0.0000 O 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 3.2870 -1.5229 0.0000 S 0 0 0 4.1099 -0.3903 0.0000 O 0 0 0 2.4641 -2.6555 0.0000 O 0 0 0 4.4196 -2.3458 0.0000 O 0 0 0 0.8229 -1.1326 0.0000 O 0 0 0 1 2 2 2 3 1 3 4 2 4 5 1 5 6 2 7 8 2 7 9 2 7 10 1 6 7 1 11 3 1 6 11 1 M END > 2140936 > -24.115 > Alfa $$$$ C18H36N4O11 MOLSOFT 06181908472D 33 35 0 0 1 0 0 0 0 0999 V2000 -2.1000 -1.2124 0.0000 N 0 0 0 -1.4000 0.0000 0.0000 C 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0.7000 1.2124 0.0000 O 0 0 0 2.1000 1.2124 0.0000 C 0 0 2 2.8000 2.4249 0.0000 O 0 0 0 2.1000 3.6373 0.0000 C 0 0 1 0.7000 3.6373 0.0000 C 0 0 1 -0.0000 2.4249 0.0000 N 0 0 0 -0.0000 4.8497 0.0000 C 0 0 0 0.7000 6.0622 0.0000 C 0 0 2 -0.0000 7.2746 0.0000 N 0 0 0 2.1000 6.0622 0.0000 C 0 0 2 2.8000 7.2746 0.0000 O 0 0 0 2.1000 8.4870 0.0000 C 0 0 1 0.7000 8.4870 0.0000 O 0 0 0 -0.0000 9.6995 0.0000 C 0 0 1 -1.4000 9.6995 0.0000 C 0 0 0 -2.1000 8.4871 0.0000 O 0 0 0 0.7000 10.9119 0.0000 C 0 0 1 -0.0000 12.1244 0.0000 O 0 0 0 2.1000 10.9119 0.0000 C 0 0 1 2.8000 12.1244 0.0000 N 0 0 0 2.8000 9.6995 0.0000 C 0 0 2 4.2000 9.6995 0.0000 O 0 0 0 2.8000 4.8497 0.0000 C 0 0 2 4.2000 4.8497 0.0000 O 0 0 0 2.8000 -0.0000 0.0000 C 0 0 1 4.2000 -0.0000 0.0000 O 0 0 0 2.1000 -1.2124 0.0000 C 0 0 1 2.8000 -2.4249 0.0000 O 0 0 0 0.7000 -1.2124 0.0000 C 0 0 2 -0.0000 -2.4249 0.0000 O 0 0 0 1 2 1 3 2 1 6 3 4 1 4 5 1 7 6 1 1 7 8 1 8 9 1 1 8 10 1 10 11 1 11 12 1 6 11 13 1 15 14 1 1 15 16 1 16 17 1 18 19 1 17 18 1 1 17 20 1 20 21 1 1 20 22 1 22 23 1 1 24 15 1 22 24 1 24 25 1 6 13 14 1 6 26 7 1 13 26 1 26 27 1 6 5 6 1 6 5 28 1 28 29 1 1 28 30 1 30 31 1 1 32 3 1 30 32 1 32 33 1 6 M END > 169290025 > -24.112 > ACROS $$$$ C8H18N2O3S MOLSOFT 06181908472D 14 13 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 S 0 0 1 5.6000 3.8249 0.0000 N 0 0 0 5.6000 1.0249 0.0000 O 0 0 0 7.0000 2.4249 0.0000 C 0 0 0 7.7000 3.6373 0.0000 C 0 0 0 9.1000 3.6373 0.0000 C 0 0 2 9.8000 2.4249 0.0000 N 0 0 0 9.8000 4.8497 0.0000 C 0 0 0 9.1000 6.0622 0.0000 O 0 0 0 11.2000 4.8497 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 1 4 5 1 5 6 2 1 5 7 2 5 8 1 8 9 1 9 10 1 10 11 1 1 10 12 1 12 13 2 12 14 1 M END > 12405097 > -24.096 > ACROS $$$$ C6H7NO2S MOLSOFT 06181908472D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 N 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 3.2870 1.5229 0.0000 C 0 0 0 3.1407 2.9152 0.0000 C 0 0 0 1.8617 3.4847 0.0000 O 0 0 0 4.2733 3.7381 0.0000 O 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 S 0 0 0 1 2 1 2 3 2 3 4 1 5 6 1 6 7 2 6 8 1 4 5 1 4 9 2 10 2 1 9 10 1 M END > 407385 > -24.086 > ACROS $$$$ C11H19NO4 MOLSOFT 06181908472D 16 16 0 0 0 0 0 0 0 0999 V2000 -3.5000 -2.6124 0.0000 C 0 0 0 -3.5000 -1.2124 0.0000 C 0 0 0 -3.5000 0.1876 0.0000 C 0 0 0 -4.9000 -1.2124 0.0000 C 0 0 0 -2.1000 -1.2124 0.0000 O 0 0 0 -1.4000 0.0000 0.0000 C 0 0 0 -2.1000 1.2124 0.0000 O 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0.7000 1.2124 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 2.8000 -0.0000 0.0000 C 0 0 0 4.2000 -0.0000 0.0000 C 0 0 0 4.9000 -1.2124 0.0000 O 0 0 0 4.9000 1.2124 0.0000 O 0 0 0 2.1000 -1.2124 0.0000 C 0 0 0 0.7000 -1.2124 0.0000 C 0 0 0 1 2 1 2 3 1 2 4 1 2 5 1 5 6 1 6 7 2 6 8 1 8 9 1 9 10 1 10 11 1 12 13 2 12 14 1 11 12 1 11 15 1 16 8 1 15 16 1 M END > 57562 > -24.066 > Alfa $$$$ C5H5NO3 MOLSOFT 06181908472D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0.8229 1.1326 0.0000 N 0 0 0 2.1544 0.7000 0.0000 C 0 0 0 3.2870 1.5229 0.0000 C 0 0 0 4.5660 0.9535 0.0000 O 0 0 0 3.1407 2.9152 0.0000 O 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 O 0 0 0 1 2 1 2 3 2 3 4 1 5 6 2 5 7 1 4 5 1 4 8 2 9 2 1 8 9 1 M END > 49538689 > -24.048 > ACROS $$$$ C6H11NO4 MOLSOFT 06181908472D 11 10 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 2 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 5.6000 4.8497 0.0000 O 0 0 0 7.7000 3.6373 0.0000 O 0 0 0 1.4000 2.4249 0.0000 C 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 -0.0000 2.4249 0.0000 O 0 0 0 2 1 1 1 3 4 1 4 5 1 5 6 1 6 7 2 6 8 1 2 3 1 2 9 1 9 10 2 9 11 1 M END > 1678992 > -24.036 > Alfa $$$$ C6H16NO3P MOLSOFT 06181908472D 11 10 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 2 5.6000 4.8497 0.0000 N 0 0 0 7.7000 3.6373 0.0000 P 0 0 0 7.7000 5.0373 0.0000 O 0 0 0 7.7000 2.2373 0.0000 O 0 0 0 9.1000 3.6373 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 7 1 6 6 8 1 8 9 2 8 10 1 8 11 1 M END > 2569901 > -24.032 > ACROS $$$$ C5H6O3 MOLSOFT 06181908472D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.4000 -0.0000 0.0000 O 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0.9899 0.9899 0.0000 C 0 0 0 1.9799 0.0000 0.0000 C 0 0 0 3.3799 0.0000 0.0000 C 0 0 0 4.0799 -1.2124 0.0000 O 0 0 0 4.0799 1.2124 0.0000 O 0 0 0 0.9899 -0.9899 0.0000 C 0 0 0 1 2 2 2 3 1 3 4 1 5 6 2 5 7 1 4 5 1 8 2 1 4 8 1 M END > 4228181 > -24.019 > Alfa $$$$ C12H22O11 MOLSOFT 06181908472D 23 24 0 0 1 0 0 0 0 0999 V2000 -2.1000 -1.2124 0.0000 O 0 0 0 -1.4000 0.0000 0.0000 C 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0.7000 1.2124 0.0000 O 0 0 0 2.1000 1.2124 0.0000 C 0 0 1 2.8000 2.4249 0.0000 O 0 0 0 2.1000 3.6373 0.0000 C 0 0 2 0.7000 3.6373 0.0000 C 0 0 2 -0.0000 2.4249 0.0000 C 0 0 0 -1.4000 2.4249 0.0000 O 0 0 0 -0.0000 4.8497 0.0000 O 0 0 0 0.7000 6.0622 0.0000 C 0 0 1 -0.0000 7.2746 0.0000 O 0 0 0 2.1000 6.0622 0.0000 C 0 0 2 2.8000 7.2746 0.0000 O 0 0 0 2.8000 4.8497 0.0000 C 0 0 1 4.2000 4.8497 0.0000 O 0 0 0 2.8000 -0.0000 0.0000 C 0 0 1 4.2000 -0.0000 0.0000 O 0 0 0 2.1000 -1.2124 0.0000 C 0 0 1 2.8000 -2.4249 0.0000 O 0 0 0 0.7000 -1.2124 0.0000 C 0 0 2 -0.0000 -2.4249 0.0000 O 0 0 0 1 2 1 3 2 1 6 3 4 1 4 5 1 7 6 1 6 7 8 1 9 10 1 8 9 1 6 8 11 1 11 12 1 12 13 1 1 12 14 1 14 15 1 6 16 7 1 14 16 1 16 17 1 1 5 6 1 1 5 18 1 18 19 1 1 18 20 1 20 21 1 1 22 3 1 20 22 1 22 23 1 6 M END > 12404988 > -24.019 > ACROS $$$$ C2H8NO4P MOLSOFT 06181908472D 8 7 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 O 0 0 0 5.6000 2.4249 0.0000 P 0 0 0 5.6000 3.8249 0.0000 O 0 0 0 5.6000 1.0249 0.0000 O 0 0 0 7.0000 2.4249 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 1 4 5 1 5 6 2 5 7 1 5 8 1 M END > 3870166 > -24.018 > ACROS $$$$ C4H5N3O2 MOLSOFT 06181908472D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.4000 -2.4249 0.0000 O 0 0 0 -2.1000 -1.2124 0.0000 C 0 0 0 -3.5000 -1.2124 0.0000 O 0 0 0 -1.4000 -0.0000 0.0000 C 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0.8229 1.1326 0.0000 C 0 0 0 2.1544 0.7000 0.0000 N 0 0 0 2.1544 -0.7000 0.0000 C 0 0 0 0.8229 -1.1326 0.0000 N 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 2 7 8 1 9 5 1 8 9 2 M END > 2168219 > -23.982 > Alfa $$$$ C6H12O3 MOLSOFT 06181908472D 9 8 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 C 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 1 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 1.2124 0.0000 O 0 0 0 6.3000 3.6373 0.0000 O 0 0 0 1 2 1 2 3 1 2 4 1 4 5 1 5 6 1 1 5 7 1 7 8 2 7 9 1 M END > 407032 > -23.756 > Alfa $$$$ C12H22O11 MOLSOFT 06181908472D 23 24 0 0 1 0 0 0 0 0999 V2000 -2.1000 -1.2124 0.0000 O 0 0 0 -1.4000 0.0000 0.0000 C 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0.7000 1.2124 0.0000 O 0 0 0 2.1000 1.2124 0.0000 C 0 0 2 2.8000 2.4249 0.0000 O 0 0 0 2.1000 3.6373 0.0000 C 0 0 0 2.8000 4.8497 0.0000 C 0 0 1 2.2306 6.1287 0.0000 O 0 0 0 3.2710 7.0655 0.0000 C 0 0 1 4.0939 8.1981 0.0000 O 0 0 0 2.2306 8.0023 0.0000 C 0 0 0 0.8991 7.5696 0.0000 O 0 0 0 4.4834 6.3655 0.0000 C 0 0 1 5.7624 6.9349 0.0000 O 0 0 0 4.1923 4.9961 0.0000 C 0 0 2 5.1291 3.9557 0.0000 O 0 0 0 2.8000 -0.0000 0.0000 C 0 0 2 4.2000 -0.0000 0.0000 O 0 0 0 2.1000 -1.2124 0.0000 C 0 0 1 2.8000 -2.4249 0.0000 O 0 0 0 0.7000 -1.2124 0.0000 C 0 0 2 -0.0000 -2.4249 0.0000 O 0 0 0 1 2 1 3 2 1 1 3 4 1 4 5 1 6 7 1 8 7 1 1 8 9 1 9 10 1 10 11 1 6 12 13 1 10 12 1 10 14 1 14 15 1 1 16 8 1 14 16 1 16 17 1 6 5 6 1 6 5 18 1 18 19 1 6 18 20 1 20 21 1 1 22 3 1 20 22 1 22 23 1 6 M END > 4095713 > -23.598 > ACROS $$$$ C6H6N2O2 MOLSOFT 06181908472D 10 10 0 0 0 0 0 0 0 0999 V2000 2.1000 -1.2124 0.0000 O 0 0 0 0.7000 -1.2124 0.0000 C 0 0 0 0.0000 -2.4249 0.0000 O 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0.7000 1.2124 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 2.9229 2.3451 0.0000 C 0 0 0 4.2544 1.9124 0.0000 N 0 0 0 4.2544 0.5124 0.0000 C 0 0 0 2.9229 0.0798 0.0000 N 0 0 0 1 2 2 2 3 1 2 4 1 4 5 2 5 6 1 6 7 2 7 8 1 8 9 1 10 6 1 9 10 2 M END > 13524067 > -23.484 > ACROS $$$$ C5H9NO4 MOLSOFT 06181908472D 10 9 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 1 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 1.2124 0.0000 O 0 0 0 6.3000 3.6373 0.0000 O 0 0 0 1.4000 2.4249 0.0000 C 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 -0.0000 2.4249 0.0000 O 0 0 0 2 1 1 6 3 4 1 4 5 1 5 6 2 5 7 1 2 3 1 2 8 1 8 9 2 8 10 1 M END > 1482113 > -23.421 > ACROS $$$$ C6H12O7 MOLSOFT 06181908472D 13 12 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 O 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 2 4.2000 0.0000 0.0000 O 0 0 0 4.2000 2.4249 0.0000 C 0 0 1 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 C 0 0 2 6.3000 1.2124 0.0000 O 0 0 0 6.3000 3.6373 0.0000 C 0 0 2 5.6000 4.8497 0.0000 O 0 0 0 7.7000 3.6373 0.0000 C 0 0 0 8.4000 4.8497 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 1 4 6 1 6 7 1 1 6 8 1 8 9 1 1 8 10 1 10 11 1 6 10 12 1 12 13 1 M END > 1531008 > -23.406 > ACROS $$$$ C8H15NO3 MOLSOFT 06181908472D 12 11 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 N 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 7.7000 3.6373 0.0000 C 0 0 0 8.4000 4.8497 0.0000 C 0 0 0 9.8000 4.8497 0.0000 C 0 0 0 10.5000 3.6373 0.0000 O 0 0 0 10.5000 6.0622 0.0000 O 0 0 0 1 2 1 2 3 2 2 4 1 4 5 1 5 6 1 6 7 1 7 8 1 8 9 1 9 10 1 10 11 2 10 12 1 M END > 1683177 > -23.34 > Alfa $$$$ C4H8O3 MOLSOFT 06181908472D 7 6 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 2 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 3.5000 3.6373 0.0000 O 0 0 0 5.6000 2.4249 0.0000 O 0 0 0 2 1 1 6 2 3 1 2 4 1 4 5 1 5 6 2 5 7 1 M END > 901665 > -23.267 > Alfa $$$$ C4H9NO5S MOLSOFT 06181908472D 11 10 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 0 0 2.1000 1.2124 0.0000 C 0 0 1 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 S 0 0 0 5.6000 3.8249 0.0000 O 0 0 0 5.6000 1.0249 0.0000 O 0 0 0 7.0000 2.4249 0.0000 O 0 0 0 1.4000 2.4249 0.0000 C 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 -0.0000 2.4249 0.0000 O 0 0 0 2 1 1 6 3 4 1 4 5 1 5 6 2 5 7 2 5 8 1 2 3 1 2 9 1 9 10 2 9 11 1 M END > 2567965 > -23.186 > Alfa $$$$ C2H6O3S MOLSOFT 06181908472D 6 5 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 3.5000 1.2124 0.0000 S 0 0 0 3.5000 2.6124 0.0000 O 0 0 0 3.5000 -0.1876 0.0000 O 0 0 0 4.9000 1.2124 0.0000 O 0 0 0 1 2 1 2 3 1 3 4 2 3 5 2 3 6 1 M END > 3861350 > -22.243 > ACROS $$$$ C16H32O5 MOLSOFT 06181908472D 21 20 0 0 1 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 O 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 1.4000 2.4249 0.0000 O 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 7.7000 3.6373 0.0000 C 0 0 0 8.4000 4.8497 0.0000 C 0 0 0 9.8000 4.8497 0.0000 C 0 0 0 10.5000 6.0622 0.0000 C 0 0 1 9.8000 7.2746 0.0000 O 0 0 0 11.9000 6.0622 0.0000 C 0 0 1 12.6000 4.8497 0.0000 O 0 0 0 12.6000 7.2746 0.0000 C 0 0 0 14.0000 7.2746 0.0000 C 0 0 0 14.7000 8.4870 0.0000 C 0 0 0 16.1000 8.4870 0.0000 C 0 0 0 16.8000 9.6995 0.0000 C 0 0 0 18.2000 9.6995 0.0000 C 0 0 0 18.9000 10.9119 0.0000 O 0 0 0 1 2 2 2 3 1 2 4 1 4 5 1 5 6 1 6 7 1 7 8 1 8 9 1 9 10 1 10 11 1 11 12 1 1 11 13 1 13 14 1 6 13 15 1 15 16 1 16 17 1 17 18 1 18 19 1 19 20 1 20 21 1 M END > 4261791 > -21.617 > Alfa $$$$