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path: root/test/data/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.csv
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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
O=S(=O)(C1=CC=C(C=C1)C(=O)C)NC(=O)NC2CCCCC2,0.0770664679790367
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
CC(=O)O[C@H]1C[C@@H](O[C@H](C)[C@H]1O)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@@H]8[C@@H](C)O[C@@H](O[C@@H]5C[C@H]6CC[C@H]4[C@@]7(O)CC[C@H](C=3COC(=O)C=3)[C@@]7(C)CC[C@@H]4[C@@]6(C)CC5)C[C@@H]8O,0.0000041265181033
C1=CC=C2C(=C1)N(CCCN(C)C)C3=C(S2)C=CC(C(C)=O)=C3,0.0004594803008236
C1(C)=C(OC)C=C(C)C(C=CC(C)=CC=CC(C)=CC(O)=O)=C1C,0.0038293126469575
COC(=O)[C@@H]4c3cc2C(=O)c1cccc(O)c1C(=O)c2c(O)c3[C@H](C[C@]4(O)CC)O[C@@H]7O[C@@H](C)[C@@H](O[C@H]6C[C@H](O)[C@H](O[C@H]5CCC(=O)[C@H](C)O5)[C@H](C)O6)[C@H](C7)N(C)C,0.0033256641055604
C(=CCN1CCCC1)(C2=CC=C(C)C=C2)C3=CC=CC(C=CC(O)=O)=N3,0.0015296832011741
N1C(N)=NC2=C(C1=O)N=CN2COCCO,0.0590573977516627
NC1=NC=NC2=C1N=CN2,0.1110069290525110
NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O,0.0074838726286788
OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@@H](n2cnc1c(N)ncnc12)[C@H](O)[C@@H]3O,0.0003943365207495
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
O[C@@H]3C\C(=C\C=C2/CCC[C@@]1(C)[C@H]2CC[C@@H]1[C@H](C)CCCC(C)C)C(=C)[C@@H](O)C3,0.0000074880741188
N3=NN(CC)C(=O)N3CCN2CCC(COC)(N(C1=CC=CC=C1)C(=O)CC)CC2,0.0005882110312953
C2=CC=C(Cl)C(N(CC=C)C1=NCCN1)=C2Cl,0.0049230501353062
O=C1NC(=O)NC(=O)C1(CC=C)CC=C,0.0159931700998992
N1C=NC2=C(C=1O)C=NN2,0.0977140065314099
C=CC[C@]2(O)CC[C@H]3[C@@H]4CC\C1=C\CCC[C@@H]1[C@H]4CC[C@]23C,0.0008320071693725
O=C(CC)O[C@@]1([C@@]2=CC=CC=C2)[C@@H](C)CN(C)CC1,0.0019130752186741
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C,0.0020302157460646
C1=C(Cl)C=C3C(=C1)N4C(CN=C3C2=CC=CC=C2)=NN=C4C,0.0005408645515818
O[C@@H]1CC(=O)[C@H](CCCCCCC(O)=O)[C@H]1/C=C/[C@@H](O)CCCCC,0.0000002821025987
N1=C(N(C)C)N=C(N(C)C)N=C1N(C)C,0.0257276747032757
NC13CC(CC(C3)C2)CC2C1,0.0440988819908629
C1C(=NNC(N)=N)C=CC(=NNC(N)=S)C=1,0.0007037954889996
[Cl-].[Cl-].Clc2ccccc2C[N+](CC)(CC)CCNC(=O)C(=O)NCC[N+](Cc1ccccc1Cl)(CC)CC,0.0027445858196487
O[C@@H]2CC[C@@H](NCc1cc(Br)cc(Br)c1N)CC2,0.0052895664729504
O=C(O)[C@@H]2N3C(=O)[C@@H](/N=C/N1CCCCCC1)[C@H]3SC2(C)C,0.0460933688174427
P(O)(=O)(O)SCCNCCCN,0.1148336288751050
NCC[C@H](O)C(=O)N[C@@H]3C[C@H](N)[C@@H](O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H]3O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O,0.0256146438714096
OC(=O)CCCCCN,1.5246900686263000
C3=C(C(=O)NC(CCC(O)=O)C(O)=O)C=CC(NCC1=NC2C(N=C1)=NC(N)=NC=2N)=C3,0.0000189140776367
N2C(=O)CCC(C1=CC=C(N)C=C1)(CC)C2=O,0.0718965014129169
C1=C(N)C=CC(C(=O)NCC(O)=O)=C1,0.0514966735723706
C1=C(N)C=C(O)C(C(O)=O)=C1,1.3060339158723500
C1=CC=C3C(=C1)OC(CCCC)=C3C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2,0.0413753603685413
C1=C(NC(C)=O)C=CC(C=NNC(N)=S)=C1,0.0105800634025111
C1=CC=C2C(=C1)CCC3=C(C2=CCCN(C)C)C=CC=C3,0.0180242976183558
C1=C(C(C)C)C=C2C(=C1)OC3=C(C2=O)C=C(C(=O)O)C(N)=N3,0.0083810112300187
C2=C(Cl)C(C1C(C(=O)OC)=C(C)NC(COCCN)=C1C(=O)OCC)=CC=C2,0.0004084368875740
C1(Cl)=CC=C3C(=C1)N=CC=C3NC2=CC(CN(CC)CC)=C(O)C=C2,0.0093575815153538
C1=C(Cl)C=C3C(=C1)OC4=C(N=C3N2CCNCC2)C=CC=C4,0.0318693164261086
[H][C@@]12[C@]([H])(NC([C@H](N)C3=CC=C(O)C=C3)=O)C(N1[C@@H]([C@@](O)=O)C(C)(C)S2)=O.O.O.O,0.0596018595780188
C1=CC=CC(CC(N)C)=C1,0.0073961094393438
O[C@H]3[C@@H](N)[C@H](O)[C@@H](C)O[C@H]3O[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(O)=O)[C@H](C1)O2,0.0016232378400548
O=C(O)[C@@H]2N3C(=O)[C@@H](NC(=O)[C@H](N)c1ccccc1)[C@H]3SC2(C)C,0.1668551968210160
C2(N)C(=O)NC=C(C1=CC=NC=C1)C=2,0.0040064539164850
C4=C(OC)C(NC1C3C(N=C2C=1C=CC=C2)=CC=CC=3)=CC=C4NS(=O)(=O)C,0.0082346593252815
CC(C)CCON=O,0.0426816724045062
CCC(C)CON=O,0.0426816578307099
C2=C(C(C)(C)C#N)C=C(C(C)(C)C#N)C=C2CN1N=CN=C1,0.0000569254283025
N=C\2/N=C3/O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1N3/C=C/2,0.0888094340485601
O[C@@H]3C\C4=C\C[C@@H]1[C@H](CC[C@]2(C)[C@@H](O)CC[C@@H]12)[C@@]4(C)CC3,0.0086076209121117
C3=CC=C(C2(C(=O)OCC)CCN(CCC1=CC=C(N)C=C1)CC2)C=C3,0.0094476147070933
C1=CC=C3C(=C1)C(=O)C(C2=CC=C(OC)C=C2)C3=O,0.0198204520743847
O=C(C(CCC)CCC)O[C@@H]1C[C@@H](CC2)[N@+](C)(C)[C@H]2C1.[Br-],0.0068994927161779
C3=CC=CC(CN(CC1NCCN=1)C2=CC=CC=C2)=C3,0.0188428344054780
OC1=C(O)C=CC2=C1C4=C3[C@@](N(C)CCC3=CC=C4)([H])C2,0.0062471387543385
C1=CC=C3C(=C1)CC(N(CCCN(CC)CC)C2=CC=CC=C2)C3,0.0155045009566277
N1C(=O)NC(=O)C(CC=C)(C(C)C)C1=O,0.0127003902777609
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