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ZINC-Curated

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18
18
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5
167
n_tokens
int64
1
114
[ 208.182715388, 0.7857142857142857, 1, 0, 1, 1, 15, 4, 0, 1, 0, 1, 0, 0, 0, 0, 0, 0 ]
CCC(=O)CCC1=C(C)CCCC1(C)C
16
[ 264.1473925, 0.42857142857142855, 5, 2, 1, 5, 19, 6, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
CCOCC(O)=NC(C)c1cccc(N=C(C)O)c1
20
[ 339.083391044, 0.625, 3, 1, 3, 4, 20, 4, 0, 0, 2, 2, 1, 0, 1, 0, 1, 1 ]
CCCNC1CC(C2CCCO2)Oc2cc(Br)ccc21
9
[ 279.129299912, 0.5333333333333333, 3, 2, 2, 4, 19, 5, 0, 1, 0, 1, 1, 0, 1, 1, 0, 1 ]
CNCCC1CCC(O)[C@@H]1SC(=O)c1ccccc1
16
[ 373.14378433999997, 0.3684210526315789, 7, 0, 3, 8, 27, 4, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CCOC(=O)[C@@H]1CCCN(C(=O)c2nn(-c3ccc(F)cc3)ccc2=O)C1
32
[ 226.110613068, 0.2857142857142857, 3, 1, 2, 3, 17, 3, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CCc1cccc2cc(CCC#N)c(O)nc12
11
[ 290.156517704, 0.5333333333333333, 4, 1, 2, 5, 20, 6, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CCCCCCN=c1cc(C)nc(-c2csc(C)n2)[nH]1
19
[ 358.12119481600007, 0.3125, 8, 0, 3, 9, 25, 6, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
COc1cccc(-c2nnn(Cc3csc(CC(=O)N(C)C)n3)n2)c1
23
[ 433.046331808, 0.15, 5, 1, 4, 9, 29, 4, 0, 0, 1, 1, 2, 1, 3, 0, 0, 0 ]
C[C@]1(c2ccc(F)c(F)c2)N=C(O)N(Cc2csc(-c3ccccc3Cl)n2)C1=O
35
[ 281.162708216, 0.6666666666666666, 5, 1, 2, 5, 20, 6, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
CCCOC1CCCN(Cc2cc(C)c(C(=O)O)o2)C1
18
[ 179.051718288, 0.25, 3, 1, 2, 4, 12, 1, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CCc1cc(=S)n2[nH]ccc2n1
10
[ 328.072703336, 0.25, 6, 1, 3, 7, 23, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
N#CC(C(=O)c1ccn(-c2ccccc2Cl)n1)C(O)=NC1CC1
22
[ 202.146998576, 0.5384615384615384, 2, 1, 3, 2, 15, 0, 0, 0, 2, 2, 1, 0, 1, 0, 1, 1 ]
Cc1cccc2c1N1CCCC1CCN2
1
[ 314.13789043599996, 0.375, 7, 1, 2, 7, 23, 6, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
COc1ccc(C#N)cc1N=C(O)CCc1nc(C(C)C)no1
21
[ 401.094247304, 0.25, 6, 1, 4, 8, 28, 4, 0, 0, 1, 1, 2, 1, 3, 0, 0, 0 ]
C[C@H](N=C(O)[C@@H]1COc2ccc(Cl)cc2C1)c1nc(-c2ccc(F)cc2)no1
35
[ 269.162708216, 0.8571428571428571, 5, 0, 3, 5, 19, 2, 0, 1, 2, 3, 0, 0, 0, 1, 2, 3 ]
CCOC(=O)C1CC2CC(C1)N2C(=O)OC(C)(C)C
22
[ 403.15005242, 0.5263157894736842, 6, 0, 4, 8, 27, 5, 0, 0, 2, 2, 1, 1, 2, 0, 2, 2 ]
O=C(CSc1nnc(N2CCN(c3ccccc3)CC2)s1)N1CCCCC1
15
[ 278.199428072, 0.75, 4, 1, 3, 4, 20, 5, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
Cc1ccc(C(CNC2CCOC2C)N2CCCC2)o1
9
[ 292.1535405, 0.5, 7, 4, 2, 7, 21, 4, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
CC(N)C(O)=Nc1ccc(N2CCCC(C(=O)O)C2)cn1
23
[ 179.14224754399999, 0.6, 3, 1, 1, 3, 13, 3, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0 ]
CCCCN=c1nc(C)cc(C)[nH]1
14
[ 266.181669832, 0.7333333333333333, 2, 2, 2, 3, 18, 4, 0, 1, 0, 1, 0, 1, 1, 1, 0, 1 ]
Cc1ccc(C(CN)N(C)C2CCC(C)CC2)s1
17
[ 249.15896022799998, 0.4166666666666667, 6, 3, 1, 6, 18, 5, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0 ]
CCCNC(=NC)NCC(O)=Nc1cccnc1
11
[ 291.21982916800005, 0.9444444444444444, 3, 1, 4, 3, 21, 3, 0, 3, 1, 4, 0, 0, 0, 3, 1, 4 ]
O=C(O)C1CC2CCCCC2N1C1CCCC(C2CC2)C1
11
[ 329.137556088, 0.4117647058823529, 7, 0, 4, 7, 24, 2, 0, 0, 2, 2, 1, 1, 2, 0, 0, 0 ]
COc1ccc2c(c1)OCCN(C(=O)c1cc3n(n1)CCCO3)C2
18
[ 436.1778371, 0.34782608695652173, 7, 1, 4, 8, 31, 3, 0, 0, 1, 1, 0, 3, 3, 0, 0, 0 ]
Cc1cnc(-c2cc(N3CCc4nc(NC(C)(C)C)ncc4C3=O)ncc2Cl)c(C)c1
27
[ 325.05394205199997, 0.2, 4, 2, 2, 6, 21, 6, 0, 0, 0, 0, 2, 0, 2, 0, 0, 0 ]
O=S(=O)(Nc1ccccc1Cl)c1ccc(CCCO)cc1
15
[ 383.014282732, 0.06666666666666667, 7, 2, 3, 10, 25, 4, 0, 0, 0, 0, 2, 1, 3, 0, 0, 0 ]
COC(=O)c1c(F)cccc1S(=O)(=O)Nc1n[nH]c2c(Cl)cccc12
27
[ 302.108898816, 0.375, 4, 0, 3, 5, 21, 2, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CC1SCCN(C(=O)c2coc(-c3ccccc3)n2)C1C
15
[ 357.98992232399996, 0.25, 5, 2, 2, 8, 20, 4, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CN=c1[nH]nc(CC(O)=NCc2ccc(Br)c(F)c2)s1
24
[ 274.057213776, 0.46153846153846156, 2, 1, 2, 5, 18, 2, 0, 1, 0, 1, 1, 0, 1, 1, 0, 1 ]
O=C(O)C1(c2c(F)ccc(F)c2Cl)CCCCC1
19
[ 444.135507488, 0.2727272727272727, 8, 1, 3, 9, 31, 8, 0, 0, 0, 0, 2, 1, 3, 0, 0, 0 ]
COc1ccc(NC(=O)CCS(=O)(=O)c2cc(-c3onc(C)c3C)ccc2OC)cc1
28
[ 345.114712468, 0.23529411764705882, 6, 3, 3, 7, 24, 4, 0, 0, 1, 1, 2, 0, 2, 0, 0, 0 ]
Cc1ccccc1CCN=C(O)C1Nc2ccccc2S(=O)(=O)N1
16
[ 271.2048478, 0.5294117647058824, 3, 1, 2, 3, 20, 7, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CCCC(C)CC(NCC)c1cnc2ccccc2n1
9
[ 265.179026976, 0.7142857142857143, 5, 1, 2, 5, 19, 2, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
Cc1c(C(O)=NC2CCCOC2)cnn1C(C)(C)C
17
[ 332.00317980400007, 0, 4, 0, 4, 7, 22, 1, 0, 0, 0, 0, 2, 2, 4, 0, 0, 0 ]
Fc1ccc2ncn3c(-c4ccc(Cl)cc4Cl)nnc3c2c1
10
[ 345.241627232, 0.6, 5, 2, 2, 5, 25, 6, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
Cc1cccc(C(NCC(O)=NCC(=O)N2CCCC2)C(C)(C)C)c1
26
[ 190.07422756, 0.2, 4, 1, 2, 4, 14, 0, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CC(=O)n1nc(O)c2cc(C)ccc21
14
[ 309.136493468, 0.21052631578947367, 4, 1, 3, 4, 23, 6, 0, 0, 0, 0, 2, 1, 3, 0, 0, 0 ]
COc1cccc2[nH]cc(CC(=O)OCCc3ccccc3)c12
14
[ 341.199093724, 0.42857142857142855, 4, 4, 3, 4, 25, 6, 0, 0, 1, 1, 2, 0, 2, 0, 1, 1 ]
OCc1ccc(-c2cc(O)cc(CC[C@H]3CCCCN3)c2)c(CO)c1
24
[ 330.16919056399996, 0.5294117647058824, 7, 1, 3, 7, 24, 2, 0, 0, 1, 1, 0, 2, 2, 0, 0, 0 ]
Cc1noc2nc(C(C)C)cc(C(=O)N3CCN=C(O)C3(C)C)c12
28
[ 336.06373889599996, 0.3125, 2, 1, 2, 4, 20, 5, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CCCNC(c1cncc(C)c1)c1ccc(Br)cc1F
13
[ 287.174610292, 0.6666666666666666, 6, 0, 4, 6, 21, 3, 0, 1, 1, 2, 0, 2, 2, 1, 1, 2 ]
CO[C@H]1CCN(c2ncnc3c2ncn3C2CC2)[C@H](C)C1
19
[ 464.2511442720001, 0.6086956521739131, 7, 0, 4, 10, 33, 6, 0, 0, 2, 2, 0, 2, 2, 0, 2, 2 ]
CC(C)c1c(C(=O)N2CCN(CCN3CCCC3)CC2)cnn1-c1ccc(C(F)(F)F)cn1
31
[ 314.165522828, 0.3125, 6, 1, 3, 7, 23, 5, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
Cc1nn(-c2cccc(F)c2)c2ncnc(NCCN(C)C)c12
18
[ 322.14053120400007, 0.375, 4, 2, 3, 7, 23, 3, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
Cc1cc(=Nc2ccc(F)c(F)c2F)[nH]c(NC2CCCC2)n1
21
[ 360.241292884, 0.6666666666666666, 5, 0, 2, 5, 26, 9, 0, 1, 0, 1, 0, 1, 1, 1, 0, 1 ]
CCCCC1CCC(C(=O)N(CCC(=O)OC)Cc2cccnc2)CC1
19
[ 364.215078136, 0.391304347826087, 4, 0, 3, 4, 27, 6, 0, 0, 1, 1, 2, 0, 2, 0, 1, 1 ]
CC(CCC(=O)N1CCN(C(=O)Cc2ccccc2)CC1)c1ccccc1
19
[ 321.0783269600001, 0.2857142857142857, 7, 2, 2, 8, 22, 4, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC(=O)c1ccc(CCNC(=O)C(=O)N=c2cc(C)o[nH]2)s1
30
[ 371.187877408, 0.7058823529411765, 7, 1, 2, 8, 25, 6, 0, 1, 0, 1, 0, 1, 1, 1, 0, 1 ]
Cc1oc(S(=O)(=O)N(C)C)cc1C(O)=NC1CCC(CN(C)C)CC1
31
[ 291.083018416, 0.058823529411764705, 3, 0, 4, 4, 21, 1, 0, 0, 0, 0, 2, 2, 4, 0, 0, 0 ]
Cc1cccc2nc(S)n(-c3cccc4cccnc34)c12
10
[ 398.2430242, 0.47619047619047616, 8, 2, 3, 8, 29, 7, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CN(CCN=C(O)N1CCC(CN=C(O)c2cnn(C)c2)CC1)c1ccccc1
25
[ 232.121177752, 0.3076923076923077, 4, 1, 2, 4, 17, 5, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CCOc1n[nH]c(OCC)c1-c1ccccc1
11
[ 261.0935831, 0.38461538461538464, 4, 0, 2, 5, 18, 6, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CCCN(CC#N)Cc1coc(-c2cccs2)n1
12
[ 372.1355074879999, 0.625, 8, 1, 2, 9, 25, 5, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
CC[C@H](C)C(=O)N1CCN(S(=O)(=O)c2c(C)oc(C)c2C(=O)O)CC1
41
[ 356.03371271200007, 0, 9, 2, 3, 11, 25, 3, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
N#Cc1nc(N=C(O)c2cn(-c3cccc(Cl)c3F)nn2)[nH]c1C#N
27
[ 320.15247788, 0.2, 4, 2, 3, 4, 24, 4, 0, 0, 0, 0, 2, 1, 3, 0, 0, 0 ]
Cc1ccc2cc(CCN=C(O)c3ccccc3C)c(O)nc2c1
15
[ 347.056050228, 0.17647058823529413, 6, 1, 3, 7, 24, 4, 0, 0, 1, 1, 2, 0, 2, 0, 0, 0 ]
O=C(OCC(O)=Nc1cccc(Cl)c1)C1COc2ccccc2O1
16
[ 234.001448488, 0.3, 1, 0, 1, 4, 14, 2, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
Cc1cc(F)c(C(=O)C(C)Cl)cc1Cl
18
[ 331.141972772, 0.2777777777777778, 6, 1, 2, 6, 24, 7, 0, 0, 0, 0, 2, 0, 2, 0, 0, 0 ]
COc1ccc(N=C(O)[C@H](C)Oc2ccccc2OC)cc1OC
19
[ 347.093977024, 0.25, 7, 2, 3, 8, 24, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CC(O)=Nc1ccc(S(=O)(=O)NC(=O)c2cccn2C2CC2)cc1
24
[ 315.11383987599993, 0.23529411764705882, 4, 1, 3, 5, 22, 4, 0, 0, 0, 0, 2, 1, 3, 0, 0, 0 ]
CN(C[C@H](Cl)c1ccc2c(c1)ncn2C)c1ccc(O)cc1
22
[ 200.087100752, 0.7, 2, 0, 1, 3, 13, 2, 0, 0, 1, 1, 0, 0, 0, 0, 1, 1 ]
CC(C)OC(=O)C=C1CCSCC1
12
[ 344.05792586399997, 0.13333333333333333, 8, 1, 3, 9, 24, 5, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
O=C(CNC(=O)c1cccs1)OCn1nnc2ccccc2c1=O
14
[ 201.1153641, 0.23076923076923078, 2, 0, 2, 2, 15, 3, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CC=CCn1ccc2cc(OC)ccc21
7
[ 325.179026976, 0.5263157894736842, 5, 0, 4, 5, 24, 3, 0, 1, 1, 2, 1, 1, 2, 1, 1, 2 ]
Cc1cccc(C(=O)N2CCC(c3nc(C4CCCC4)no3)C2)c1
18
[ 410.145341812, 0.4, 6, 0, 3, 9, 29, 5, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
COC(=O)c1cccn1C1CCN(C(=O)COc2ccc(C(F)(F)F)cc2)CC1
26
[ 346.07874156, 0.23529411764705882, 5, 1, 3, 7, 24, 3, 0, 0, 1, 1, 2, 0, 2, 0, 1, 1 ]
N#Cc1cccc(S(=O)(=O)N2C[C@@H](O)C[C@@H]2c2cccc(F)c2)c1
37
[ 190.090626572, 0.36363636363636365, 2, 0, 3, 3, 14, 2, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
Fc1cccc2ncn(CC3CC3)c12
5
[ 299.073990528, 0.25, 6, 1, 2, 8, 20, 4, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
Cc1c(NS(=O)(=O)N(C)C)noc1-c1ccccc1F
20
[ 316.16477388000004, 0.4666666666666667, 8, 1, 3, 8, 23, 4, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
CO[C@@H]1C[C@H](CN=c2[nH]ccn(C)c2=O)N(c2ccncn2)C1
33
[ 177.053826464, 0.125, 5, 1, 2, 5, 13, 1, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
Cn1nc(C(=O)O)c2ccncc21
10
[ 261.172878976, 0.625, 3, 3, 3, 3, 19, 2, 0, 1, 1, 2, 1, 0, 1, 1, 1, 2 ]
Nc1ccc(C(O)C2CCOC3(CCCC3)C2)cc1
13
[ 428.14059286799994, 0.3181818181818182, 7, 1, 4, 8, 30, 7, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]
O=C(NCC(c1ccco1)N1CCCCC1)c1ccc(S(=O)(=O)c2ccccc2)o1
24
[ 279.19467704, 0.6, 5, 0, 1, 5, 20, 6, 0, 0, 1, 1, 0, 0, 0, 0, 1, 1 ]
C=CCN(CC=C)C(=O)CN1CCCN(C(C)=O)CC1
23
[ 278.090271548, 0.3076923076923077, 7, 1, 2, 7, 20, 3, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
COc1ccc(N2C(=O)C[C@H](C(=O)O)N2C(C)=O)cc1
29
[ 272.04831842799996, 0.4166666666666667, 3, 3, 2, 5, 17, 3, 0, 1, 0, 1, 1, 0, 1, 1, 0, 1 ]
CC(N=C(O)c1cc(N)c(Cl)c(Cl)c1)C1CC1
23
[ 151.110947416, 0.625, 3, 3, 2, 3, 11, 1, 0, 1, 0, 1, 0, 1, 1, 1, 0, 1 ]
N[C@H]1CCC[C@@H]1c1cnc[nH]1
18
[ 245.159120732, 1, 2, 2, 3, 4, 17, 3, 0, 1, 2, 3, 0, 0, 0, 1, 2, 3 ]
NC(CC1CCC(F)(F)C1)C1CC2CCC1O2
12
[ 153.078978592, 0.375, 3, 1, 1, 3, 11, 1, 0, 0, 1, 1, 0, 0, 0, 0, 0, 0 ]
CC1=C(C(=O)O)CN(C)C=C1
18
[ 335.93905238800005, 0.07692307692307693, 2, 0, 3, 5, 18, 1, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
Cc1sc2ncnc(S)c2c1-c1ccc(Br)cc1
11
[ 329.21032710400004, 0.47368421052631576, 5, 1, 2, 5, 24, 7, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CC(C)CC(C)(C)C(=O)Nc1ccc(OCc2nccn2C)cc1
21
[ 311.15551466, 0.625, 4, 2, 2, 5, 21, 5, 0, 1, 0, 1, 1, 0, 1, 1, 0, 1 ]
Cc1c(CO)cccc1S(=O)(=O)NCC1C(C)(C)C1(C)C
25
[ 349.21878361200004, 0.7894736842105263, 4, 1, 3, 5, 24, 6, 0, 1, 1, 2, 0, 1, 1, 1, 1, 2 ]
CCCN1CCC(CN=C(O)c2sc(C3CCCC3)nc2C)CC1
15
[ 254.12799444799998, 0.23076923076923078, 6, 1, 3, 6, 19, 3, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
C[C@H](c1ccccn1)N(C)c1ncnc2[nH]cnc12
18
[ 320.065319752, 0.4, 4, 0, 3, 6, 21, 7, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CCOc1ccc(C(=O)CSc2nnc(C3CC3)s2)cc1
14
[ 291.096285532, 0.6666666666666666, 4, 2, 1, 6, 18, 9, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0 ]
CCCCCCNS(=O)(=O)c1ccc(CCO)s1
14
[ 351.11831854, 0.05, 4, 3, 4, 6, 26, 4, 0, 0, 0, 0, 3, 1, 4, 0, 0, 0 ]
N[C@H](c1nc2ccc(Oc3ccccc3)cc2[nH]1)c1ccc(F)cc1F
22
[ 366.04966968800005, 0.10526315789473684, 4, 1, 4, 6, 25, 2, 0, 0, 1, 1, 2, 1, 3, 0, 0, 0 ]
Cc1cccc(-n2c(O)c(C3=c4ccccc4=NC3=O)sc2=S)c1C
22
[ 371.246043916, 0.7391304347826086, 4, 0, 4, 4, 27, 2, 0, 3, 1, 4, 0, 0, 0, 2, 1, 3 ]
CCOC(=O)C=C1CC[C@H]2[C@@H]3CC=C4N(C)C(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C
53
[ 275.08770538000005, 0.25, 1, 1, 3, 3, 19, 2, 0, 1, 0, 1, 2, 0, 2, 0, 0, 0 ]
Fc1ccc(N[C@H]2CCCc3ccccc32)cc1Cl
11
[ 357.16885621600005, 0.47368421052631576, 7, 0, 3, 7, 26, 5, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CC(C)COC1CCN(C(=O)c2ccc([N+](=O)[O-])c3cccnc23)CC1
29
[ 472.24205889600006, 0.5416666666666666, 7, 2, 5, 9, 33, 6, 0, 0, 3, 3, 1, 1, 2, 0, 2, 2 ]
OC1=NC(N2CCN(Cc3cccs3)CC2)NC(CN2CCN(c3ccccc3F)CC2)C1
19
[ 245.122735224, 0.9166666666666666, 3, 1, 3, 5, 17, 1, 0, 2, 1, 3, 0, 0, 0, 2, 1, 3 ]
O=C([C@H]1CC1(F)F)N1CC[C@H](O)C12CCCC2
25
[ 397.1237978440001, 0.09523809523809523, 6, 2, 3, 8, 29, 5, 0, 0, 0, 0, 2, 1, 3, 0, 0, 0 ]
COc1ccccc1C(NC(=O)C(=O)Nc1ccc(F)cc1F)c1ccccn1
19
[ 364.189926008, 0.3333333333333333, 6, 1, 3, 6, 27, 5, 0, 0, 1, 1, 2, 0, 2, 0, 1, 1 ]
CCOc1cccc(N=C(O)N2CCN(Cc3ccccc3)C(C#N)C2)c1
21
[ 444.07184037999997, 0.6111111111111112, 6, 1, 3, 8, 26, 4, 0, 0, 2, 2, 1, 0, 1, 0, 2, 2 ]
CS(=O)(=O)N1CCC[C@H](C(O)=NC2(c3cccc(Br)c3)CCOCC2)C1
32
[ 339.086447032, 0.5833333333333334, 6, 2, 1, 10, 22, 7, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0 ]
CCc1cnc(CN=C(O)CCN=C(O)OCC(F)(F)F)s1
24
[ 366.15143232400004, 0.25, 5, 1, 3, 6, 26, 7, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
CN(C)[C@@H](CN=C(O)Cc1csc(-c2ccccn2)n1)c1ccccc1
25
[ 287.072847656, 0.21428571428571427, 5, 1, 2, 6, 20, 4, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC(C)Oc1cncc(C(O)=Nc2sccc2C#N)c1
16
[ 354.08049114799996, 0.375, 5, 1, 2, 7, 23, 5, 0, 0, 1, 1, 1, 0, 1, 0, 0, 0 ]
CCOC(=O)C1=C(C)N=C(S)N[C@H]1c1cc(Cl)ccc1OCC
28
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Size of the auto-converted Parquet files (First 5GB per split):
12.5 GB
Number of rows (First 5GB per split):
74,061,380
Estimated number of rows:
552,653,409

Models trained or fine-tuned on SZU-ADDG/ZINC-Curated