STRUCTURE_SMILES,Dose_MRDD_mmol
C1=C(OC)C=C3C(=C1)N(C(=O)C2=CC=C(Cl)C=C2)C(C)=C3CC(=O)OCC(O)=O,0.0072145956464436
C1=CC=C3C(=C1)OC(=O)C(C(CC(C)=O)C2=CC=C(N(=O)=O)C=C2)=C3O,0.0005660502850771
C1(=CC=C(C=C1)O)NC(C)=O,0.3307696480478640
C1=CC=CC=C1NC(C)=O,0.0369923174355150
N1N=C(S(N)(=O)=O)SC=1NC(C)=O,0.0751421491482570
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CC(=O)NO,0.2224691140933520
C1=CC=C3C(=C1)N(CCCN2CCN(CCO)CC2)C4=C(S3)C=CC(C(C)=O)=C4,0.0242977784103839
[Na+].O=S(=O)([N-]C(C)=O)c1cc(N)ccc1S(=O)(=O)c2ccc(N)cc2,0.1704148436387600
C1(I)=CC(I)=C(NC(C)=O)C(I)=C1C(O)=O,0.1795776244484160
CC(=O)N[C@@H](CS)C(=O)O,0.0612764246921932
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C(=CCN1CCCC1)(C2=CC=C(C)C=C2)C3=CC=CC(C=CC(O)=O)=N3,0.0015296832011741
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NC1=NC=NC2=C1N=CN2,0.1110069290525110
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OP(O)(=O)OC[C@H]3O[C@@H](n2cnc1c(N)ncnc12)[C@@H](O)[C@@H]3O,0.0009590427654190
C2=CC=CC(C(C(=O)OCCN(CC)CC)C1=CC=CC=C1)=C2,0.0240833863167832
C1(N)=CC=C3C(=C1)C(=O)N(C2=CC=CC=C2C)C(CF)=N3,0.0035298233005754
COC(=O)NC=1Nc2ccc(cc2N=1)SCCC,0.0501259933803538
OC(C1=CC=C(C(=C1)CO)O)CNC(C)(C)C,0.0022272012729730
C=CCN1C(=O)C(CC(C)C)NC1=S,0.1884021519293790
C1(OCC=C)=CC=C(CC(=O)O)C=C1Cl,0.0073679872864718
[C@]12([C@]([C@@]3(CCC4[C@@]([C@@]([C@H](C1)O)3[H])(CCC(=O)C=4)C)[H])(CC[C@H]2C(=O)CO)[H])C=O,0.0000231103860794
OC(P(O)(O)=O)(CCCN)P(O)(O)=O,0.0026776820484366
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[Cl-].[Cl-].Clc2ccccc2C[N+](CC)(CC)CCNC(=O)C(=O)NCC[N+](Cc1ccccc1Cl)(CC)CC,0.0027445858196487
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[O-]S(=O)(=O)c1ccccc1.[O-]S(=O)(=O)c1ccccc1.COc1ccc(cc1OC)CC5c6cc(OC)c(OC)cc6CC[N+]5(C)CCC(=O)OCCCCCOC(=O)CC[N+]3(C)CCc4cc(OC)c(OC)cc4C3Cc2ccc(OC)c(OC)c2,0.0004020976048831
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C[C@H](N(C)CC2=CC=CC=C2)CC1=CC=CC=C1,0.0104447220605147
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CN1[C@H]2C[C@@H](OC(C4=CC=CC=C4)C3=CC=CC=C3)C[C@H]1CC2,0.0003252780395362
OCC1=CC=CC=C1,0.0462373009253009
C[N+](C)(Cc1ccccc1)CCOc2ccccc2,0.1626601812713150
C[N+](C)(Cc1ccccc1)CCOc2ccccc2.[O-]C(=O)c1cc2ccccc2cc1O,0.0940175611276480
N(CC(N1CCCC1)COCC(C)C)(CC2=CC=CC=C2)C3C=CC=CC=3,0.0181972172389796
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C1=CC=CC(CCNC)=N1,0.0058739618139616
[O-]C(=O)C[N+](C)(C)C,0.0711076419459626
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C1(CCN)C=CNN=1,0.0044986254899678
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Brc1ccccc1C[N+](C)(C)CC.[O-]S(=O)(=O)c1ccc(C)cc1,0.0120668874327856
C2(Br)=CC(Br)=C(N)C(CN(C)C1CCCCC1)=C2,0.0021269242017388
BrC=7Nc1cccc\6c1C=7C[C@@H]2C/6=C/[C@H](CN2C)C(=O)N[C@@]3(O[C@]5(O)N(C3=O)[C@@H](CC(C)C)C(=O)N4CCC[C@H]45)C(C)C,0.0025511977262259
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BrC(Br)Br,0.0989195609870748
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