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values | hydrogen_bond_center_count int64 0 17 | heavy_atoms int64 7 63 | stereo_count stringclasses 59
values | ring_system_count int64 1 6 | e_nesssr int64 1 13 | e_nsssr int64 1 11 | product_aroring_count int64 0 8 | product_aliring_count int64 0 12 | stdinchi stringlengths 2 347 | stdinchikey stringlengths 2 38 | product_stereo_tauto_hash stringlengths 18 18 | ro5_violations float64 0 4 ⌀ | ro3_violations float64 0 6 ⌀ | pains_filter_match_count int64 0 3 | pains_filter_match_name stringclasses 30
values | genotoxic_alerts stringclasses 29
values | xlogp2 float64 -7.49 14.2 ⌀ | xlogp float64 -6.48 13.3 ⌀ | bw_demerit_score int64 0 2.05k | bw_demerit_components stringlengths 2 287 | reaction_hashisy stringlengths 18 18 | reaction_smiles stringlengths 95 979 | transform_name stringclasses 12
values | transform_id int64 1.03k 2.88k | lhasa_score int64 24 81 | min_delta int64 0 0 | lhasa_scoring_history stringlengths 2 789 | lhasa_reaction_conditions stringclasses 9
values | lhasa_reaction_actual_conditions stringclasses 7
values | lhasa_reaction_warnings stringclasses 1
value | reaction_delta_ring_count int64 0 2 | reaction_delta_aroring_count int64 -1 1 | reaction_delta_aliring_count int64 0 3 | rinchi stringlengths 104 695 | rinchikey_long stringlengths 110 110 | rinchikey_short stringlengths 81 81 | rinchikey_web stringlengths 49 49 | r1_hashisy stringlengths 18 18 | r1_smiles stringlengths 5 106 | r1_bbsource stringclasses 1
value | r1_ident stringlengths 13 15 | r1_inchi stringlengths 30 227 | r1_inchikey stringlengths 38 38 | r1_protection_required int64 0 1 | r1_protected int64 0 1 | r1_url stringlengths 42 44 | r2_hashisy stringlengths 18 18 | r2_smiles stringlengths 6 66 | r2_bbsource stringclasses 2
values | r2_ident stringlengths 13 15 | r2_inchi stringlengths 31 154 | r2_inchikey stringlengths 38 38 | r2_protection_required int64 0 1 | r2_protected int64 0 1 | r2_url stringlengths 42 44 | fmt_chunkid int64 1 12k | score_class stringclasses 1
value | record_number int64 1 9.47k |
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"B64932192D782770_59532EE5707BF98C_1031_UN" | "B64932192D782770" | "[N]1(CC(O)CO)C(=C(C(=C1C)C(OCC)=O)C)C" | "C13H21NO4" | 255.3132 | 6 | 2 | 4 | 71.69 | 0.6154 | 284.1648 | 0.7862 | 0 | 0 0 | 4 | 18 | "1 0 1 0 0 0" | 1 | 1 | 1 | 1 | 0 | "InChI=1S/C13H21NO4/c1-5-18-13(17)12-8(2)9(3)14(10(12)4)6-11(16)7-15/h11,15-16H,5-7H2,1-4H3" | "InChIKey=KIFARPLYVZHYTA-UHFFFAOYSA-N" | "B64932192D782770" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 0.635 | 0.332 | 35 | "ester 35" | "6B8295AE55176EDB" | "[NH2:1][CH2:2][CH:3]([OH:4])[CH2:5][OH:6].[CH3:16][CH2:17][O:18][C:19](=[O:20])[CH:21]([CH:22]([CH3:23])[C:24]([CH3:26])=O)[C:27]([CH3:29])=O>>[N:1]1([CH2:2][CH:3]([OH:4])[CH2:5][OH:6])[C:24](=[C:22]([C:21](=[C:27]1[CH3:29])[C:19]([O:18][CH2:17][CH3:16])=[O:20])[CH3:23])[CH3:26]" | Paal-Knorr Pyrrole Synthesis | 1,031 | 71 | 0 | "" | "" | "" | "" | 1 | 1 | 0 | "RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2<>C13H21NO4/c1-5-18-13(17)12-8(2)9(3)14(10(12)4)6-11(16)7-15/h11,15-16H,5-7H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-KQIGMPWTAHJUMN-UHFFFAOYSA-N--KIFARPLYVZHYTA-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-DDBXHSOMHY-KIFARPLYVZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=ACKOTEAGHGOTHYOWU-NUHFFFADPSCTJSA" | "809CDBA8A93AD6AB" | "NCC(O)CO" | ENAMINE2019Q4 | "EN300-50845" | "InChI=1S/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2" | "InChIKey=KQIGMPWTAHJUMN-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-50845" | "D9CFF54DD9412F27" | "CCOC(=O)C(C(C)C(=O)C)C(=O)C" | ENAMINE2019Q4 | "EN300-311626" | "InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3" | "InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-311626" | 1 | plus | 497 |
"428E05468AAA42DA_1F076E278A030A10_1031_UN" | "428E05468AAA42DA" | "[N]1(CC(O)CO)C2=C(C(=C1C)C(OCC)=O)CCC2" | "C14H21NO4" | 267.3242 | 6 | 2 | 4 | 71.69 | 0.6429 | 322.5678 | 0.791 | 0 | 0 0 | 4 | 19 | "1 0 1 0 0 0" | 1 | 2 | 2 | 1 | 1 | "InChI=1S/C14H21NO4/c1-3-19-14(18)13-9(2)15(7-10(17)8-16)12-6-4-5-11(12)13/h10,16-17H,3-8H2,1-2H3" | "InChIKey=UEHCPAXXCNKLIS-UHFFFAOYSA-N" | "428E05468AAA42DA" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 0.443 | 0.372 | 35 | "ester 35" | "3436C9553EAF1F49" | "[NH2:1][CH2:2][CH:3]([OH:4])[CH2:5][OH:6].[CH3:16][CH2:17][O:18][C:19](=[O:20])[CH:21]([CH:22]1[CH2:23][CH2:24][CH2:25][C:26]1=O)[C:28]([CH3:30])=O>>[N:1]1([CH2:2][CH:3]([OH:4])[CH2:5][OH:6])[C:26]2=[C:22]([C:21](=[C:28]1[CH3:30])[C:19]([O:18][CH2:17][CH3:16])=[O:20])[CH2:23][CH2:24][CH2:25]2" | Paal-Knorr Pyrrole Synthesis | 1,031 | 71 | 0 | "" | "" | "" | "" | 1 | 1 | 0 | "RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2<>C14H21NO4/c1-3-19-14(18)13-9(2)15(7-10(17)8-16)12-6-4-5-11(12)13/h10,16-17H,3-8H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-KQIGMPWTAHJUMN-UHFFFAOYSA-N--UEHCPAXXCNKLIS-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-YQPKPNVZCH-UEHCPAXXCN-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=KNOHRTJWQAUEIPDZW-NUHFFFADPSCTJSA" | "809CDBA8A93AD6AB" | "NCC(O)CO" | ENAMINE2019Q4 | "EN300-50845" | "InChI=1S/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2" | "InChIKey=KQIGMPWTAHJUMN-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-50845" | "9F9BB58F2339DCBB" | "CCOC(=O)C(C1CCCC1=O)C(=O)C" | ENAMINE2019Q4 | "EN300-312995" | "InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3" | "InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-312995" | 1 | plus | 498 |
"D284DAB3B5C1C38A_4106F56BA23C55C4_1031_UN" | "D284DAB3B5C1C38A" | "[N]2(CC(=O)NC1CC1)C(=C(C(=C2C)C(OCC)=O)C)C" | "C15H22N2O3" | 278.3504 | 6 | 1 | 3 | 60.33 | 0.6 | 381.3149 | 0.8571 | 0 | 0 0 | 4 | 20 | "0 0 0 0 0 0" | 2 | 2 | 2 | 1 | 1 | "InChI=1S/C15H22N2O3/c1-5-20-15(19)14-9(2)10(3)17(11(14)4)8-13(18)16-12-6-7-12/h12H,5-8H2,1-4H3,(H,16,18)" | "InChIKey=WKQATQNHCGOQPK-UHFFFAOYSA-N" | "D284DAB3B5C1C38A" | 0 | 2 | 0 | "" | "0 0 0 0 0 0" | 1.731 | 1.604 | 35 | "ester 35" | "C81E8019937FA5A2" | "[NH2:1][CH2:2][C:3](=[O:4])[NH:5][CH:6]1[CH2:7][CH2:8]1.[CH3:19][CH2:20][O:21][C:22](=[O:23])[CH:24]([CH:25]([CH3:26])[C:27]([CH3:29])=O)[C:30]([CH3:32])=O>>[N:1]2([CH2:2][C:3](=[O:4])[NH:5][CH:6]1[CH2:7][CH2:8]1)[C:27](=[C:25]([C:24](=[C:30]2[CH3:32])[C:22]([O:21][CH2:20][CH3:19])=[O:23])[CH3:26])[CH3:29]" | Paal-Knorr Pyrrole Synthesis | 1,031 | 71 | 0 | "" | "" | "" | "" | 1 | 1 | 0 | "RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C5H10N2O/c6-3-5(8)7-4-1-2-4/h4H,1-3,6H2,(H,7,8)<>C15H22N2O3/c1-5-20-15(19)14-9(2)10(3)17(11(14)4)8-13(18)16-12-6-7-12/h12H,5-8H2,1-4H3,(H,16,18)/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-CAYSWNDCZRTXGL-UHFFFAOYSA-N--WKQATQNHCGOQPK-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-IPPHTQVRGY-WKQATQNHCG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=ZIWJBLWUWOSUONVNP-NUHFFFADPSCTJSA" | "98C900267B7D7AE3" | "NCC(=O)NC1CC1" | ENAMINE2019Q4 | "EN300-13919" | "InChI=1S/C5H10N2O/c6-3-5(8)7-4-1-2-4/h4H,1-3,6H2,(H,7,8)" | "InChIKey=CAYSWNDCZRTXGL-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-13919" | "D9CFF54DD9412F27" | "CCOC(=O)C(C(C)C(=O)C)C(=O)C" | ENAMINE2019Q4 | "EN300-311626" | "InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3" | "InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-311626" | 1 | plus | 499 |
"E015A28FB44A3285_0752B5A95844A658_1031_UN" | "E015A28FB44A3285" | "[N]2(CC(=O)NC1CC1)C3=C(C(=C2C)C(OCC)=O)CCC3" | "C16H22N2O3" | 290.3614 | 6 | 1 | 3 | 60.33 | 0.625 | 421.7452 | 0.8605 | 0 | 0 0 | 4 | 21 | "0 0 0 0 0 0" | 2 | 3 | 3 | 1 | 2 | "InChI=1S/C16H22N2O3/c1-3-21-16(20)15-10(2)18(13-6-4-5-12(13)15)9-14(19)17-11-7-8-11/h11H,3-9H2,1-2H3,(H,17,19)" | "InChIKey=WSDCZHUYRMINQC-UHFFFAOYSA-N" | "E015A28FB44A3285" | 0 | 2 | 0 | "" | "0 0 0 0 0 0" | 1.539 | 1.644 | 35 | "ester 35" | "8EF3E16C61A186A5" | "[NH2:1][CH2:2][C:3](=[O:4])[NH:5][CH:6]1[CH2:7][CH2:8]1.[CH3:19][CH2:20][O:21][C:22](=[O:23])[CH:24]([CH:25]2[CH2:26][CH2:27][CH2:28][C:29]2=O)[C:31]([CH3:33])=O>>[N:1]2([CH2:2][C:3](=[O:4])[NH:5][CH:6]1[CH2:7][CH2:8]1)[C:29]3=[C:25]([C:24](=[C:31]2[CH3:33])[C:22]([O:21][CH2:20][CH3:19])=[O:23])[CH2:26][CH2:27][CH2:28... | Paal-Knorr Pyrrole Synthesis | 1,031 | 71 | 0 | "" | "" | "" | "" | 1 | 1 | 0 | "RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C5H10N2O/c6-3-5(8)7-4-1-2-4/h4H,1-3,6H2,(H,7,8)<>C16H22N2O3/c1-3-21-16(20)15-10(2)18(13-6-4-5-12(13)15)9-14(19)17-11-7-8-11/h11H,3-9H2,1-2H3,(H,17,19)/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-CAYSWNDCZRTXGL-UHFFFAOYSA-N--WSDCZHUYRMINQC-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-WESLUAZXAM-WSDCZHUYRM-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=FLAOBZWOPMMOFGHYO-NUHFFFADPSCTJSA" | "98C900267B7D7AE3" | "NCC(=O)NC1CC1" | ENAMINE2019Q4 | "EN300-13919" | "InChI=1S/C5H10N2O/c6-3-5(8)7-4-1-2-4/h4H,1-3,6H2,(H,7,8)" | "InChIKey=CAYSWNDCZRTXGL-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-13919" | "9F9BB58F2339DCBB" | "CCOC(=O)C(C1CCCC1=O)C(=O)C" | ENAMINE2019Q4 | "EN300-312995" | "InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3" | "InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-312995" | 1 | plus | 500 |
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