ChemBART: A Pre-trained BART Model Assisting Organic Chemistry Analysis
Paper • 2601.02915 • Published
Datasets:
product stringlengths 17 138 | precursor_candidates listlengths 2 20 | template_index_for_template_based_NN listlengths 2 20 | policy listlengths 2 20 | value int32 -1 1 |
|---|---|---|---|---|
<msk>>>CC[C@H](C)Nc1cc(C(=O)O)cc(-c2ccccc2F)n1 | [
"CC[C@H](C)N.O=C(O)c1cc(F)nc(-c2ccccc2F)c1>>CC[C@H](C)Nc1cc(C(=O)O)cc(-c2ccccc2F)n1",
"CC[C@H](C)Nc1cc(C(=O)OC)cc(-c2ccccc2F)n1>>CC[C@H](C)Nc1cc(C(=O)O)cc(-c2ccccc2F)n1",
"CC[C@H](C)Nc1cc(C(=O)O)cc(Br)n1.OB(O)c1ccc(F)cc1.OB(O)c1ccccc1F>>CC[C@H](C)Nc1cc(C(=O)O)cc(-c2ccccc2F)n1",
"CC[C@H](C)Nc1cc(C(=O)O)cc(-c2c... | [
2893,
8363,
2969,
11223,
11224,
11225,
11226,
7102,
7103,
11221,
11222,
11228,
11229,
11969,
11970,
4199,
4202,
4203,
4205,
7732
] | [
0.9405502080917358,
0.01507712434977293,
0.0032390879932790995,
0.0029016830958426,
0.0029016830958426,
0.0029016830958426,
0.0029016830958426,
0.0028342020232230425,
0.0028342020232230425,
0.0028342020232230425,
0.0028342020232230425,
0.0028342020232230425,
0.0028342020232230425,
0.002834... | 1 |
<msk>>>Cc1ccccc1Oc1cc2c(cc1Cl)C(C(=O)[O-])CCO2 | [
"Cc1ccccc1Oc1ccc2c(c1)OCCC2C(=O)[O-].Cl>>Cc1ccccc1Oc1cc2c(cc1Cl)C(C(=O)[O-])CCO2",
"Cc1ccccc1Oc1ccc2c(c1)OCCC2C(=O)[O-].ClCl>>Cc1ccccc1Oc1cc2c(cc1Cl)C(C(=O)[O-])CCO2",
"Cc1ccccc1Oc1ccc2c(c1)OCCC2C(=O)[O-].[Cl-]>>Cc1ccccc1Oc1cc2c(cc1Cl)C(C(=O)[O-])CCO2",
"CO.O=C([O-])C1CCOc2cc(Oc3ccccc3)c(Cl)cc21>>Cc1ccccc1Oc1... | [
11125,
11121,
11123,
10918,
11147
] | [
0.7676432132720947,
0.12469331920146942,
0.05325443670153618,
0.04805888235569,
0.006350122857838869
] | 1 |
<msk>>>COC(=O)Oc1nc(C(=O)O)cc2c1C(C)C(C(N)=O)=C(C)N2 | [
"CC1=C(C(N)=O)C(C)c2c(cc(C(=O)O)nc2OC(=O)O)N1.CCN(CC)CC>>COC(=O)Oc1nc(C(=O)O)cc2c1C(C)C(C(N)=O)=C(C)N2",
"C=COC(=O)c1cc2c(c(OC(=O)OC)n1)C(C)C(C(N)=O)=C(C)N2>>COC(=O)Oc1nc(C(=O)O)cc2c1C(C)C(C(N)=O)=C(C)N2",
"COC(=O)Oc1nc(C(=O)OC(=O)c2ccccc2)cc2c1C(C)C(C(N)=O)=C(C)N2>>COC(=O)Oc1nc(C(=O)O)cc2c1C(C)C(C(N)=O)=C(C)N2... | [
8325,
8369,
8373,
8374,
8346,
4202,
8355,
8371,
8360,
8363,
8356,
9306,
8368,
8351,
10900,
8327,
8364
] | [
0.2146550416946411,
0.1328265368938446,
0.1043306291103363,
0.09287058562040329,
0.07576890289783478,
0.07257182896137238,
0.07019288092851639,
0.06048668175935745,
0.03164146468043327,
0.02902873046696186,
0.02833782322704792,
0.023446282371878624,
0.022978803142905235,
0.0146228754892945... | -1 |
<msk>>>CCCCCCCCCCCCCCCCCCC[C@@H]1C[C@H](NC(=O)Cl)CC[C@@H]1NC(=O)[C@H](CC(=O)Cl)Nc1ncnc2ccc(Cl)cc12 | [
"CCCCCCCCCCCCCCCCCCCCCCCCC[C@@H]1C[C@H](NC(=O)Cl)CC[C@@H]1NC(=O)[C@H](CC(=O)Cl)Nc1ncnc2ccc(Cl)cc12>>CCCCCCCCCCCCCCCCCCC[C@@H]1C[C@H](NC(=O)Cl)CC[C@@H]1NC(=O)[C@H](CC(=O)Cl)Nc1ncnc2ccc(Cl)cc12",
"CCCCCCCCCCCCCCCCCCCCCCC[C@@H]1C[C@H](NC(=O)Cl)CC[C@@H]1NC(=O)[C@H](CC(=O)Cl)Nc1ncnc2ccc(Cl)cc12>>CCCCCCCCCCCCCCCCCCC[C@... | [
8020,
8021,
8022,
8023,
7119,
7103,
11121,
8025,
8019,
11147,
8030,
8709,
11118,
11123,
7102,
7710,
11125,
8027,
8024
] | [
0.29071515798568726,
0.2042415887117386,
0.15326394140720367,
0.12559285759925842,
0.058414265513420105,
0.03513089194893837,
0.032954417169094086,
0.027911553159356117,
0.02427091635763645,
0.012546746991574764,
0.006067729089409113,
0.005121121183037758,
0.005069910082966089,
0.005069910... | -1 |
<msk>>>OCCCCOc1cnc(C2CCNCC2)[nH]1 | [
"CCOCCCCOc1cnc(C2CCNCC2)[nH]1>>OCCCCOc1cnc(C2CCNCC2)[nH]1",
"CCCCOc1cnc(C2CCNCC2)[nH]1.OCCO>>OCCCCOc1cnc(C2CCNCC2)[nH]1",
"C=COCCCCOc1cnc(C2CCNCC2)[nH]1>>OCCCCOc1cnc(C2CCNCC2)[nH]1",
"C=CCCCOc1cnc(C2CCNCC2)[nH]1.CO>>OCCCCOc1cnc(C2CCNCC2)[nH]1",
"CC[Si](CC)(CC)OCCCCOc1cnc(C2CCNCC2)[nH]1>>OCCCCOc1cnc(C2CCNCC2... | [
8355,
8018,
8369,
8706,
8356,
8360,
8351,
8361,
8363,
8374,
8266,
8346,
5865,
7870
] | [
0.700522243976593,
0.11799792945384979,
0.03380223736166954,
0.03239446133375168,
0.02368011511862278,
0.021230021491646767,
0.020292941480875015,
0.012406261637806892,
0.012050982564687729,
0.009324755519628525,
0.008435687981545925,
0.005452146288007498,
0.0012050982331857085,
0.00120509... | -1 |
<msk>>>Cc1cc(O)ccc1-c1nn(C(C)C)c2c(F)cccc12 | [
"CC(C)OB(OC(C)C)OC(C)C.Cc1cc(Br)ccc1-c1nn(C(C)C)c2c(F)cccc12>>Cc1cc(O)ccc1-c1nn(C(C)C)c2c(F)cccc12",
"Cc1cc(I)ccc1-c1nn(C(C)C)c2c(F)cccc12.[OH-]>>Cc1cc(O)ccc1-c1nn(C(C)C)c2c(F)cccc12",
"CS(=O)(=O)CCO.Cc1cc(F)ccc1-c1nn(C(C)C)c2c(F)cccc12>>Cc1cc(O)ccc1-c1nn(C(C)C)c2c(F)cccc12",
"COc1ccc(-c2nn(C(C)C)c3c(F)cccc23... | [
12640,
12648,
12574,
12565,
12559
] | [
0.4874180853366852,
0.206435889005661,
0.17489707469940186,
0.07626239210367203,
0.05498656630516052
] | 1 |
<msk>>>Nc1ncccc1-c1nc2cccnc2n1-c1ccc(Br)cc1 | [
"BrBr.Nc1ncccc1-c1nc2cccnc2n1-c1ccccc1>>Nc1ncccc1-c1nc2cccnc2n1-c1ccc(Br)cc1",
"NC(=O)CCC(=O)NBr.Nc1ncccc1-c1nc2cccnc2n1-c1ccccc1>>Nc1ncccc1-c1nc2cccnc2n1-c1ccc(Br)cc1"
] | [
6881,
6883
] | [
0.5417867302894592,
0.45821326971054077
] | 1 |
<msk>>>NS(=O)(=O)c1ccc(COc2cccc(OC(F)F)c2Br)cc1 | [
"FC(F)Oc1cccc(Cl)c1Br.NS(=O)(=O)c1ccc(CO)cc1.NS(=O)(=O)c1ccc(COc2cccc(Cl)c2Br)cc1.OC(F)F>>NS(=O)(=O)c1ccc(COc2cccc(OC(F)F)c2Br)cc1",
"NC(=O)CCC(=O)NBr.NS(=O)(=O)c1ccc(COc2cccc(OC(F)F)c2)cc1>>NS(=O)(=O)c1ccc(COc2cccc(OC(F)F)c2Br)cc1",
"FC(F)Oc1cccc(Br)c1Br.NS(=O)(=O)c1ccc(CO)cc1.NS(=O)(=O)c1ccc(COc2cccc(Br)c2Br)... | [
9357,
6883,
9356,
6881,
9358
] | [
0.5001468658447266,
0.21168062090873718,
0.1523229032754898,
0.13345082104206085,
0.002398785902187228
] | 1 |
<msk>>>O=C1CCN(CCN2CCCCCC2)CC1 | [
"BrCCCCCCBr.BrCCN1CCCCCC1.NCCC(=O)CCBr.NCCCCCCBr.NCCN1CCC(=O)CC1.NCCN1CCCCCC1.O=C(CCBr)CCBr.O=C1CCN(CCBr)CC1>>O=C1CCN(CCN2CCCCCC2)CC1",
"BrCCCCCCBr.BrCCN1CCCCCC1.NCCC(=O)CCBr.NCCCCCCBr.NCCN1CCC(=O)CC1.NCCN1CCCCCC1.O=C(CCBr)CCBr.O=C1CCN(CCBr)CC1>>O=C1CCN(CCN2CCCCCC2)CC1"
] | [
9607,
7834
] | [
0.9610969424247742,
0.03890306130051613
] | 1 |
<msk>>>Cc1c(C(=O)O)ccc2c1C(=O)NCC2 | [
"C=CCOC(=O)c1ccc2c(c1C)C(=O)NCC2>>Cc1c(C(=O)O)ccc2c1C(=O)NCC2",
"COC(=O)c1ccc2c(c1C)C(=O)NCC2>>Cc1c(C(=O)O)ccc2c1C(=O)NCC2",
"CCOC(=O)c1ccc2c(c1C)C(=O)NCC2>>Cc1c(C(=O)O)ccc2c1C(=O)NCC2",
"CC(=O)OC(=O)c1ccc2c(c1C)C(=O)NCC2>>Cc1c(C(=O)O)ccc2c1C(=O)NCC2"
] | [
8368,
8363,
8355,
8351
] | [
0.9717643857002258,
0.020616408437490463,
0.006135566625744104,
0.00148360978346318
] | 1 |
<msk>>>Clc1cccnc1Nc1ccccc1 | [
"Clc1ccccc1.Nc1ncccc1Cl>>Clc1cccnc1Nc1ccccc1",
"[Cl-].c1ccc(Nc2ccccn2)cc1>>Clc1cccnc1Nc1ccccc1",
"Cl.Nc1cccnc1Nc1ccccc1>>Clc1cccnc1Nc1ccccc1",
"Cl.c1ccc(Nc2ccccn2)cc1>>Clc1cccnc1Nc1ccccc1"
] | [
13099,
11123,
11147,
11125
] | [
0.5630925893783569,
0.32947662472724915,
0.061400942504405975,
0.04602982476353645
] | 1 |
<msk>>>CC(=O)OCCNc1nc(NC2CCN(S(=O)(=O)c3ccc(-c4cn(C)cn4)nc3)C(=O)C2)sc1C=O | [
"CC(=O)OC(O)CNc1nc(NC2CCN(S(=O)(=O)c3ccc(-c4cn(C)cn4)nc3)C(=O)C2)sc1C=O>>CC(=O)OCCNc1nc(NC2CCN(S(=O)(=O)c3ccc(-c4cn(C)cn4)nc3)C(=O)C2)sc1C=O",
"CCCCC(=O)OCCNc1nc(NC2CCN(S(=O)(=O)c3ccc(-c4cn(C)cn4)nc3)C(=O)C2)sc1C=O>>CC(=O)OCCNc1nc(NC2CCN(S(=O)(=O)c3ccc(-c4cn(C)cn4)nc3)C(=O)C2)sc1C=O",
"CCC(=O)OCCNc1nc(NC2CCN(S(... | [
5864,
8022,
8025,
8030,
8023,
8029,
8021,
7542,
8019,
8880,
8027,
2893,
4204,
1212,
8024,
7880,
7900,
7901,
9314,
7119
] | [
0.386661171913147,
0.12819436192512512,
0.12109717726707458,
0.09347852319478989,
0.08938681334257126,
0.03505444526672363,
0.026913009583950043,
0.02285562828183174,
0.022307375445961952,
0.013713376596570015,
0.011684815399348736,
0.009498442523181438,
0.00719204219058156,
0.005311279557... | -1 |
<msk>>>CCN1CCN(S(C)(=O)=O)[C@@H](C(N)=O)C1 | [
"CCBr.CCN.CS(=O)(=O)N(CCBr)[C@H](CBr)C(N)=O.CS(=O)(=O)N(CCBr)[C@H](CN)C(N)=O.CS(=O)(=O)N(CCN)[C@H](CBr)C(N)=O>>CCN1CCN(S(C)(=O)=O)[C@@H](C(N)=O)C1",
"CCBr.CCN.CS(=O)(=O)N(CCBr)[C@H](CBr)C(N)=O.CS(=O)(=O)N(CCBr)[C@H](CN)C(N)=O.CS(=O)(=O)N(CCN)[C@H](CBr)C(N)=O>>CCN1CCN(S(C)(=O)=O)[C@@H](C(N)=O)C1"
] | [
9607,
7834
] | [
0.9504353404045105,
0.04956463351845741
] | 1 |
<msk>>>FC(F)c1cc(-c2ccc(C(F)(F)F)cc2)nc2ccnn12 | [
"FC(F)c1cc(-c2ccc(Br)cc2)nc2ccnn12.O=C([O-])C(F)(F)F>>FC(F)c1cc(-c2ccc(C(F)(F)F)cc2)nc2ccnn12",
"FC(F)c1cc(Br)nc2ccnn12.OB(O)c1ccccc1C(F)(F)F>>FC(F)c1cc(-c2ccc(C(F)(F)F)cc2)nc2ccnn12",
"FC(F)c1c(Br)c(-c2ccc(C(F)(F)F)cc2)nc2ccnn12.FC(F)c1cc(-c2ccc(C(F)(F)F)cc2)nc2c(Br)cnn12>>FC(F)c1cc(-c2ccc(C(F)(F)F)cc2)nc2ccnn... | [
11206,
2969,
4199,
12975,
4202
] | [
0.9883028864860535,
0.007536563090980053,
0.0022693758364766836,
0.001512917224317789,
0.00037822930607944727
] | 1 |
<msk>>>CC(C)(C)OC(=O)C(I)[C@@H]1COc2ccccc21 | [
"CC(C)(C)O.O=C(Br)C(I)[C@@H]1COc2ccccc21>>CC(C)(C)OC(=O)C(I)[C@@H]1COc2ccccc21",
"C=C(C)C.O=C(O)C(I)[C@@H]1COc2ccccc21>>CC(C)(C)OC(=O)C(I)[C@@H]1COc2ccccc21"
] | [
7542,
10293
] | [
0.9960681796073914,
0.003931847866624594
] | 1 |
<msk>>>Cc1cc(Cl)cc(OS(=O)(=O)c2ccccc2S(=O)(=O)NC[B-](F)(F)F)c1 | [
"Cc1cccc(OS(=O)(=O)c2ccccc2S(=O)(=O)NC[B-](F)(F)F)c1.ClCl>>Cc1cc(Cl)cc(OS(=O)(=O)c2ccccc2S(=O)(=O)NC[B-](F)(F)F)c1",
"Cc1cc(N)cc(OS(=O)(=O)c2ccccc2S(=O)(=O)NC[B-](F)(F)F)c1.Cl>>Cc1cc(Cl)cc(OS(=O)(=O)c2ccccc2S(=O)(=O)NC[B-](F)(F)F)c1",
"CO.O=S(=O)(NC[B-](F)(F)F)c1ccccc1S(=O)(=O)Oc1cccc(Cl)c1>>Cc1cc(Cl)cc(OS(=O)(... | [
11121,
11147,
10918,
11125,
11123,
11118
] | [
0.6452369689941406,
0.20543675124645233,
0.11706442385911942,
0.01935710944235325,
0.009217671118676662,
0.0036870683543384075
] | -1 |
<msk>>>CC[C@H](NC(=O)c1ccccc1Cl)C(=O)O | [
"CC[C@H](NC(=O)c1ccccc1)C(=O)O.ClCl>>CC[C@H](NC(=O)c1ccccc1Cl)C(=O)O",
"CC[C@H](NC(=O)c1ccccc1)C(=O)O.[Cl-]>>CC[C@H](NC(=O)c1ccccc1Cl)C(=O)O",
"CC[C@H](NC(=O)c1ccccc1)C(=O)O.Cl>>CC[C@H](NC(=O)c1ccccc1Cl)C(=O)O",
"CC[C@H](NC(=O)c1ccccc1)C(=O)O.ClC(Cl)(Cl)C(Cl)(Cl)Cl>>CC[C@H](NC(=O)c1ccccc1Cl)C(=O)O"
] | [
11121,
11123,
11125,
11118
] | [
0.7050748467445374,
0.1464226245880127,
0.11314475536346436,
0.03535773605108261
] | 1 |
<msk>>>CCCCCCCCCCCCCO[C@H](COCCCCCCCCCCCC)CSC[C@H](N)C(=O)NCCOCCOCCOCCP(=O)(OCC)OCCO | [
"CCCCCCCCCCCCCO[C@H](COCCCCCCCCCCCC)CSC[C@H](N)C(=O)O.CCOP(=O)(CCOCCOCCOCCNC(=O)OC(C)(C)C)OCCO>>CCCCCCCCCCCCCO[C@H](COCCCCCCCCCCCC)CSC[C@H](N)C(=O)NCCOCCOCCOCCP(=O)(OCC)OCCO",
"CCCCCCCCCCCCCCO[C@H](COCCCCCCCCCCCC)CSC[C@H](N)C(=O)NCCOCCOCCOCCP(=O)(OCC)OCCO.CCCCCCCCCCCCCOC[C@H](CSC[C@H](N)C(=O)NCCOCCOCCOCCP(=O)(OCC... | [
9017,
8025,
8018,
7119,
8030,
8021,
8019,
8022,
8355,
8027,
8029,
1556,
8023,
1358,
8020,
8028,
8363,
7940,
7942,
7943
] | [
0.5504745244979858,
0.1287834644317627,
0.09263179451227188,
0.048581644892692566,
0.022204047068953514,
0.020091259852051735,
0.017763236537575722,
0.014540528878569603,
0.012885711155831814,
0.011102023534476757,
0.011102023534476757,
0.01079361792653799,
0.010738092474639416,
0.01055196... | -1 |
<msk>>>O=C(c1ccccc1)N1CCC[C@H]2CCCC[C@H]21 | [
"CC(=O)N1CCC[C@H]2CCCC[C@H]21.OCc1ccccc1>>O=C(c1ccccc1)N1CCC[C@H]2CCCC[C@H]21",
"Cl[Mg]c1ccccc1.N#CC(=O)N1CCC[C@H]2CCCC[C@H]21>>O=C(c1ccccc1)N1CCC[C@H]2CCCC[C@H]21",
"O=C(c1c(Cl)cc(Cl)cc1Cl)N1CCC[C@H]2CCCC[C@H]21>>O=C(c1ccccc1)N1CCC[C@H]2CCCC[C@H]21"
] | [
9944,
10091,
12824
] | [
0.6698621511459351,
0.3295668363571167,
0.0005710356635972857
] | 1 |
<msk>>>CS(=O)(=O)c1cc(-c2nc(=O)c3ccccc3s2)nc(CCC(=O)O)c1Br | [
"CCOC(=O)CCc1nc(-c2nc(=O)c3ccccc3s2)cc(S(C)(=O)=O)c1Br>>CS(=O)(=O)c1cc(-c2nc(=O)c3ccccc3s2)nc(CCC(=O)O)c1Br",
"CC1(C)C(=O)N(Br)C(=O)N1Br.CS(=O)(=O)c1cc(CCC(=O)O)nc(-c2nc(=O)c3ccccc3s2)c1>>CS(=O)(=O)c1cc(-c2nc(=O)c3ccccc3s2)nc(CCC(=O)O)c1Br",
"CS(=O)(=O)c1cc(CCC(=O)O)nc(-c2nc(=O)c3ccccc3s2)c1.[Br-]>>CS(=O)(=O)c1... | [
11961,
2576,
6885,
8647,
2845,
2846,
2847,
2848,
3344,
7753,
8707,
8708,
2328,
2329,
2577,
2578,
2579,
6879,
6880,
6882
] | [
0.09336088597774506,
0.08131559938192368,
0.08131559938192368,
0.07722002267837524,
0.0428754948079586,
0.0428754948079586,
0.0428754948079586,
0.0428754948079586,
0.0428754948079586,
0.0428754948079586,
0.042136263102293015,
0.042136263102293015,
0.04065779969096184,
0.04065779969096184,
... | -1 |
<msk>>>CCOC(=O)CCNc1nc(NCCCCC2CC(C)(C)N(OC3CCCCC3)C(C)(C)C2)nc(NCCCCC2CC(C)(C)N(OC3CCCCC3)C(C)(C)C2)n1 | [
"CC1(C)CC(CCCCNc2nc(NCCC#N)nc(NCCCCC3CC(C)(C)N(OC4CCCCC4)C(C)(C)C3)n2)CC(C)(C)N1OC1CCCCC1.CCO.O=S(=O)(O)O>>CCOC(=O)CCNc1nc(NCCCCC2CC(C)(C)N(OC3CCCCC3)C(C)(C)C2)nc(NCCCCC2CC(C)(C)N(OC3CCCCC3)C(C)(C)C2)n1",
"CCOC(=O)CCNc1nc(NCCCC=C2CC(C)(C)N(OC3CCCCC3)C(C)(C)C2)nc(NCCCCC2CC(C)(C)N(OC3CCCCC3)C(C)(C)C2)n1.CCOC(=O)CCN... | [
7612,
7135,
7119,
8659,
1265,
2713,
2719,
2720,
2790,
2794,
3323,
3363,
4424,
4645,
5653,
6156,
7853,
7854,
7855,
7856
] | [
0.20763880014419556,
0.11565954983234406,
0.09790538251399994,
0.08824025839567184,
0.0306597501039505,
0.0306597501039505,
0.0306597501039505,
0.0306597501039505,
0.0306597501039505,
0.0306597501039505,
0.0306597501039505,
0.0306597501039505,
0.0306597501039505,
0.0306597501039505,
0.03... | -1 |
<msk>>>COc1ccc2c(c1)S(=O)(=O)C=C2Oc1ccc(F)cc1 | [
"CO.COc1ccc2c(c1)S(=O)(=O)C=C2O.Fc1ccc(Br)cc1.O=S1(=O)C=C(Oc2ccc(F)cc2)c2ccc(Br)cc21>>COc1ccc2c(c1)S(=O)(=O)C=C2Oc1ccc(F)cc1",
"CO.COc1ccc2c(c1)S(=O)(=O)C=C2O.Fc1ccc(Cl)cc1.O=S1(=O)C=C(Oc2ccc(F)cc2)c2ccc(Cl)cc21>>COc1ccc2c(c1)S(=O)(=O)C=C2Oc1ccc(F)cc1",
"CO.COc1ccc2c(c1)S(=O)(=O)C=C2O.O=S1(=O)C=C(Oc2ccc(F)cc2)c... | [
9356,
9357,
9361,
11226,
9358
] | [
0.46328437328338623,
0.3177570104598999,
0.1602136194705963,
0.04672897234559059,
0.012016021646559238
] | 1 |
<msk>>>Cn1cncc1C(=NO)c1ccccc1 | [
"CC(=NO)c1cncn1C.OCc1ccccc1>>Cn1cncc1C(=NO)c1ccccc1",
"Cl[Mg]c1ccccc1.Cn1cncc1C(C#N)=NO>>Cn1cncc1C(=NO)c1ccccc1"
] | [
9944,
10091
] | [
0.8680180907249451,
0.13198187947273254
] | 1 |
<msk>>>Cn1cnc(-c2ccc(S(=O)(=O)N3CCC(Nc4nc(NCc5ccccc5)c(C=O)s4)CC3=O)cn2)c1 | [
"CCNc1nc(NC2CCN(S(=O)(=O)c3ccc(-c4cn(C)cn4)nc3)C(=O)C2)sc1C=O.OCc1ccccc1>>Cn1cnc(-c2ccc(S(=O)(=O)N3CCC(Nc4nc(NCc5ccccc5)c(C=O)s4)CC3=O)cn2)c1",
"Brc1ccccc1.Cn1cnc(-c2ccc(S(=O)(=O)N3CCC(Nc4nc(NC[B-](F)(F)F)c(C=O)s4)CC3=O)cn2)c1>>Cn1cnc(-c2ccc(S(=O)(=O)N3CCC(Nc4nc(NCc5ccccc5)c(C=O)s4)CC3=O)cn2)c1",
"Cl[Mg]c1ccccc... | [
9944,
1852,
10091,
1223,
12824,
1851,
1224,
4204,
4201
] | [
0.8325653672218323,
0.1263389140367508,
0.023382563143968582,
0.00537131680175662,
0.005024938844144344,
0.004627799149602652,
0.0018511195667088032,
0.00043293682392686605,
0.0004050182178616524
] | -1 |
<msk>>>COc1ccc(O)c(-c2cccc(-c3cccc(-c4cccc(C)c4Br)n3)n2)c1 | [
"CC(C)OB(OC(C)C)OC(C)C.COc1ccc(Br)c(-c2cccc(-c3cccc(-c4cccc(C)c4Br)n3)n2)c1>>COc1ccc(O)c(-c2cccc(-c3cccc(-c4cccc(C)c4Br)n3)n2)c1",
"COc1ccc(O)c(-c2cccc(-c3cccc(-c4cccc(C)c4)n3)n2)c1.NC(=O)CCC(=O)NBr>>COc1ccc(O)c(-c2cccc(-c3cccc(-c4cccc(C)c4Br)n3)n2)c1",
"CO.COc1ccc(O)c(-c2cccc(-c3cccc(-c4ccccc4Br)n3)n2)c1>>COc1... | [
12640,
6883,
10918,
12648,
9356,
12574,
6881,
9357
] | [
0.8291934728622437,
0.05777328088879585,
0.050070177763700485,
0.0208244938403368,
0.017331983894109726,
0.013251950033009052,
0.0057773282751441,
0.0057773282751441
] | 1 |
<msk>>>NC(=O)c1sc(-n2cnc3cc(-c4ccnc(N5CCNCC5)c4)ccc32)cc1Cl | [
"Cl.NC(=O)c1ccc(-n2cnc3cc(-c4ccnc(N5CCNCC5)c4)ccc32)s1>>NC(=O)c1sc(-n2cnc3cc(-c4ccnc(N5CCNCC5)c4)ccc32)cc1Cl",
"NC(=O)c1ccc(-n2cnc3cc(-c4ccnc(N5CCNCC5)c4)ccc32)s1.[Cl-]>>NC(=O)c1sc(-n2cnc3cc(-c4ccnc(N5CCNCC5)c4)ccc32)cc1Cl",
"ClC(Cl)(Cl)C(Cl)(Cl)Cl.NC(=O)c1ccc(-n2cnc3cc(-c4ccnc(N5CCNCC5)c4)ccc32)s1>>NC(=O)c1sc(... | [
11125,
11123,
11118,
11121,
11147,
3070,
13078,
3074,
3075,
4907,
8262
] | [
0.40166181325912476,
0.21767479181289673,
0.18139564990997314,
0.17880429327487946,
0.010195540264248848,
0.003697996726259589,
0.0030161805916577578,
0.0018489983631297946,
0.0006163328071124852,
0.0006163328071124852,
0.00047207981697283685
] | -1 |
<msk>>>CC[C@H](C)[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)CC2(c3ccc(Cl)cc3)OCCO2)C1=O | [
"CC[C@H](C)[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)CC2(c3ccccc3)OCCO2)C1=O.Cl>>CC[C@H](C)[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)CC2(c3ccc(Cl)cc3)OCCO2)C1=O",
"CC[C@H](C)[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)CC2(c3ccccc3)OCCO2)C1=O.ClCl>>CC[C@H](C)[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)CC2(c3ccc(Cl)cc3)OCC... | [
11125,
11121,
11147,
9607,
11119,
7835,
11118,
7119,
8025,
8024,
8030,
7581,
7733,
7734,
8028,
11123,
11124,
7732,
8027,
8023
] | [
0.6150375008583069,
0.19476188719272614,
0.05813368409872055,
0.03784306347370148,
0.02050125040113926,
0.016218455508351326,
0.007687969133257866,
0.006418689154088497,
0.006111742462962866,
0.00534890778362751,
0.00488939369097352,
0.003667045384645462,
0.003667045384645462,
0.0036670453... | -1 |
<msk>>>C[C@H](N=[P+]([O-])Oc1c(OC[C@H]2O[C@@H](n3cc(N)c(=O)[nH]c3=O)[C@](C)(O)[C@@H]2F)ccc2ccccc12)C(=O)OCC(C)(C)C | [
"C[C@H](N=[P+]([O-])Oc1c(OC[C@H]2O[C@@H](n3cc(F)c(=O)[nH]c3=O)[C@](C)(O)[C@@H]2F)ccc2ccccc12)C(=O)OCC(C)(C)C.[NH4+]>>C[C@H](N=[P+]([O-])Oc1c(OC[C@H]2O[C@@H](n3cc(N)c(=O)[nH]c3=O)[C@](C)(O)[C@@H]2F)ccc2ccccc12)C(=O)OCC(C)(C)C",
"C[C@H](N=[P+]([O-])Oc1c(OC[C@H]2O[C@@H](n3cc(Br)c(=O)[nH]c3=O)[C@](C)(O)[C@@H]2F)ccc2c... | [
11628,
11623,
7119,
11621,
3916,
7899,
8878,
8880,
10945,
11620,
6004,
6005,
6007,
6008,
7115,
7298,
7299,
7884,
7885,
7886
] | [
0.35933247208595276,
0.20773908495903015,
0.10931239277124405,
0.08983311802148819,
0.054312579333782196,
0.0356459878385067,
0.029704991728067398,
0.0237639918923378,
0.011229139752686024,
0.011229139752686024,
0.006789712235331535,
0.006789712235331535,
0.006789712235331535,
0.0067897122... | -1 |
<msk>>>COC(=O)c1ccc(NS(C)(=O)=O)c(Br)c1 | [
"COC(=O)c1ccc(NS(C)(=O)=O)cc1.NC(=O)CCC(=O)NBr>>COC(=O)c1ccc(NS(C)(=O)=O)c(Br)c1",
"CCN(CC)CC.CS(=O)(=O)Nc1ccc(C(=O)O)cc1Br>>COC(=O)c1ccc(NS(C)(=O)=O)c(Br)c1",
"BrBr.COC(=O)c1ccc(NS(C)(=O)=O)cc1>>COC(=O)c1ccc(NS(C)(=O)=O)c(Br)c1",
"COC(=O)c1ccc(NS(C)(=O)=O)cc1.[O-][Br+2]([O-])[O-]>>COC(=O)c1ccc(NS(C)(=O)=O)c(... | [
6883,
8325,
6881,
6887
] | [
0.6260274052619934,
0.20410959422588348,
0.1438356190919876,
0.02602739818394184
] | 1 |
<msk>>>COc1ccccc1CNc1ccc2ccc3ncc(Cl)cc3c(=O)c2c1 | [
"COc1ccccc1CN.O=c1c2cc(Cl)ccc2ccc2ncc(Cl)cc12>>COc1ccccc1CNc1ccc2ccc3ncc(Cl)cc3c(=O)c2c1",
"COc1ccccc1Br.O=c1c2cc(NC[B-](F)(F)F)ccc2ccc2ncc(Cl)cc12>>COc1ccccc1CNc1ccc2ccc3ncc(Cl)cc3c(=O)c2c1",
"COc1ccccc1CNc1ccc2ccc3ncccc3c(=O)c2c1.Cl>>COc1ccccc1CNc1ccc2ccc3ncc(Cl)cc3c(=O)c2c1",
"COc1ccccc1CNc1ccc2ccc3ncccc3c... | [
9306,
1852,
11125,
11123,
9357,
9356
] | [
0.49517619609832764,
0.3612450957298279,
0.08895635604858398,
0.039796266704797745,
0.010924465022981167,
0.0039015947841107845
] | 1 |
<msk>>>Cc1[nH]c2c(-c3ccccc3)ncnc2c1C(=O)O | [
"Cc1[nH]c2c(-c3ccccc3)ncnc2c1C.O=[Mn](=O)(=O)[O-].[OH-]>>Cc1[nH]c2c(-c3ccccc3)ncnc2c1C(=O)O",
"COC(=O)c1c(C)[nH]c2c(-c3ccccc3)ncnc12>>Cc1[nH]c2c(-c3ccccc3)ncnc2c1C(=O)O",
"Cc1[nH]c2c(Br)ncnc2c1C(=O)O.OB(O)c1ccccc1>>Cc1[nH]c2c(-c3ccccc3)ncnc2c1C(=O)O",
"CB1OB(C)OB(C)O1.O=C(O)c1c(Cl)[nH]c2c(-c3ccccc3)ncnc12>>Cc... | [
12455,
8363,
2969,
3487,
8355,
8360,
8374,
8351,
8368,
12824,
8346
] | [
0.9823809266090393,
0.006506788544356823,
0.0062283980660140514,
0.0012231479631736875,
0.001144271343946457,
0.0011326981475576758,
0.00028606783598661423,
0.00027669037808664143,
0.00027669037808664143,
0.00027669037808664143,
0.00026762031484395266
] | 1 |
<msk>>>CO[C@H]1CN(C(=O)OC2(C)CC2)CC[C@H]1COC1CNC1 | [
"CO[C@H]1CN(C(=O)OC2(C)CC2)CC[C@H]1CCl.OC1CNC1>>CO[C@H]1CN(C(=O)OC2(C)CC2)CC[C@H]1COC1CNC1",
"CC1(OC(N)=O)CC1.CO[C@@H](CBr)[C@@H](CCBr)COC1CNC1>>CO[C@H]1CN(C(=O)OC2(C)CC2)CC[C@H]1COC1CNC1",
"CO[C@H]1CN(C(=O)OC2(C)CC2)CC[C@H]1C(=O)OC1CNC1>>CO[C@H]1CN(C(=O)OC2(C)CC2)CC[C@H]1COC1CNC1"
] | [
8880,
9607,
5865
] | [
0.986882746219635,
0.011989801190793514,
0.0011274636490270495
] | 1 |
<msk>>>Nc1nc2cccc(O)c2c2c1C(O)c1cnccc1-2 | [
"CCOc1cccc2nc(N)c3c(c12)-c1ccncc1C3O>>Nc1nc2cccc(O)c2c2c1C(O)c1cnccc1-2",
"CC(C)OB(OC(C)C)OC(C)C.Nc1nc2cccc(Br)c2c2c1C(O)c1cnccc1-2>>Nc1nc2cccc(O)c2c2c1C(O)c1cnccc1-2",
"Nc1nc2cccc(OCC3CC3)c2c2c1C(O)c1cnccc1-2>>Nc1nc2cccc(O)c2c2c1C(O)c1cnccc1-2",
"Nc1nc2cccc(I)c2c2c1C(O)c1cnccc1-2.[OH-]>>Nc1nc2cccc(O)c2c2c1C(... | [
12559,
12640,
12607,
12648,
11544,
12650,
12859,
12562,
12574,
12555,
12557,
12645,
12552,
12577,
12641,
12642,
12646,
12649,
12565,
12558
] | [
0.7052046060562134,
0.07680385559797287,
0.06970715522766113,
0.03413504734635353,
0.03159274905920029,
0.011378348805010319,
0.010644597932696342,
0.00900870468467474,
0.008533761836588383,
0.006434788927435875,
0.006434788927435875,
0.005689174402505159,
0.004979082383215427,
0.002915701... | 1 |
<msk>>>CC(C)(C)C(N)CCN1C[C@@H]2COCCN2c2nc(-c3cccc4[nH]cc(Br)c34)ncc21 | [
"Br.CC(C)(C)C(N)CCN1C[C@@H]2COCCN2c2nc(-c3cccc4[nH]cc(N)c34)ncc21>>CC(C)(C)C(N)CCN1C[C@@H]2COCCN2c2nc(-c3cccc4[nH]cc(Br)c34)ncc21",
"CC(C)(COS(C)(=O)=O)C(N)CCN1C[C@@H]2COCCN2c2nc(-c3cccc4[nH]cc(Br)c34)ncc21>>CC(C)(C)C(N)CCN1C[C@@H]2COCCN2c2nc(-c3cccc4[nH]cc(Br)c34)ncc21",
"CC(C)(C)C(N)CCBr.Nc1cnc(-c2cccc3[nH]cc... | [
6930,
8024,
7832,
7833,
2576,
3998,
6929,
1212,
1213,
2865,
2868,
3070,
3074,
3075,
4199,
4202,
4203,
4205,
4907,
5864
] | [
0.13145533204078674,
0.11127645522356033,
0.07291662693023682,
0.07291662693023682,
0.06675466150045395,
0.06572766602039337,
0.06572766602039337,
0.031786538660526276,
0.031786538660526276,
0.031786538660526276,
0.031786538660526276,
0.031786538660526276,
0.031786538660526276,
0.031786538... | 1 |
<msk>>>NC(=O)C(=O)N(Cc1ccco1)C[B-](F)(F)F | [
"F[B-](F)(F)CNCc1ccco1.NC(=O)C(=O)O>>NC(=O)C(=O)N(Cc1ccco1)C[B-](F)(F)F",
"O=C(NCc1ccccc1)C(=O)N(Cc1ccco1)C[B-](F)(F)F>>NC(=O)C(=O)N(Cc1ccco1)C[B-](F)(F)F",
"CC(=O)NC(=O)C(=O)N(Cc1ccco1)C[B-](F)(F)F>>NC(=O)C(=O)N(Cc1ccco1)C[B-](F)(F)F",
"COCC(=O)NC(=O)C(=O)N(Cc1ccco1)C[B-](F)(F)F>>NC(=O)C(=O)N(Cc1ccco1)C[B-](... | [
7581,
7232,
8215,
8219,
12963,
12967,
12959,
8228
] | [
0.7948428392410278,
0.1695440709590912,
0.014055655337870121,
0.008003894239664078,
0.007838888093829155,
0.003266203450039029,
0.0018954812549054623,
0.0005529658519662917
] | 1 |
<msk>>>O=C(O)C=C(O)CC(O)(CO)C(=O)O | [
"CC(O)(CC(O)=CC(=O)O)C(=O)O.OCCO>>O=C(O)C=C(O)CC(O)(CO)C(=O)O",
"C=CC(O)(CC(O)=CC(=O)O)C(=O)O.CO>>O=C(O)C=C(O)CC(O)(CO)C(=O)O",
"C=CC(O)(CC(O)=CC(=O)O)C(=O)O.O=[O+][O-]>>O=C(O)C=C(O)CC(O)(CO)C(=O)O",
"O=C(O)C=C(O)CC(O)(C(=O)O)C(=O)O>>O=C(O)C=C(O)CC(O)(CO)C(=O)O"
] | [
8018,
8706,
7927,
5865
] | [
0.6508351564407349,
0.27854281663894653,
0.06685027480125427,
0.003771768184378743
] | -1 |
<msk>>>O=C(C1=C(COC2(COC3(CO)CC3)CC2)CCC1)[c-]1cccc1 | [
"CC(C)(C)OCC1(OCC2(OCC3=C(C(=O)[c-]4cccc4)CCC3)CC2)CC1>>O=C(C1=C(COC2(COC3(CO)CC3)CC2)CCC1)[c-]1cccc1",
"CC(=O)OCC1(OCC2(OCC3=C(C(=O)[c-]4cccc4)CCC3)CC2)CC1>>O=C(C1=C(COC2(COC3(CO)CC3)CC2)CCC1)[c-]1cccc1",
"COc1ccc(COCC2(OCC3(OCC4=C(C(=O)[c-]5cccc5)CCC4)CC3)CC2)cc1>>O=C(C1=C(COC2(COC3(CO)CC3)CC2)CCC1)[c-]1cccc1... | [
8346,
8351,
8360,
8356,
8355,
8368,
8349,
8363,
5865,
8369,
8374,
8371,
8361,
8357,
8366,
8373
] | [
0.3748425543308258,
0.20534934103488922,
0.11455869674682617,
0.07928768545389175,
0.07493256777524948,
0.04429103434085846,
0.024484233930706978,
0.013988027349114418,
0.012912024743855,
0.011448031291365623,
0.011448031291365623,
0.010929982177913189,
0.007668858859688044,
0.007286654785... | -1 |
<msk>>>Nc1cnc(-c2n[nH]c3c(NC(=O)O)cnc(N)c23)c(N)c1C1CCCO1 | [
"Nc1cnc(-c2n[nH]c3c(NC(=O)O)cnc(N)c23)c(N)c1C1CCC(=O)O1>>Nc1cnc(-c2n[nH]c3c(NC(=O)O)cnc(N)c23)c(N)c1C1CCCO1",
"CCOC(=O)Nc1cnc(N)c2c(-c3ncc(N)c(C4CCCO4)c3N)n[nH]c12>>Nc1cnc(-c2n[nH]c3c(NC(=O)O)cnc(N)c23)c(N)c1C1CCCO1",
"NC(=O)O.Nc1cnc(-c2n[nH]c3c(Cl)cnc(N)c23)c(N)c1C1CCCO1>>Nc1cnc(-c2n[nH]c3c(NC(=O)O)cnc(N)c23)c... | [
5865,
8355,
9306,
4102,
11631,
7091,
11734,
11963,
8361,
9311,
8356,
11557,
8346,
11736,
2625,
7101,
11622,
11737,
9305,
11623
] | [
0.4005741775035858,
0.11456651985645294,
0.07050944864749908,
0.05640755966305733,
0.04007905721664429,
0.031172599643468857,
0.03031723015010357,
0.02799711935222149,
0.02387663722038269,
0.023503150790929794,
0.02292257733643055,
0.022678477689623833,
0.01948700286448002,
0.0188482087105... | -1 |
<msk>>>COc1cccc(C(N)CBr)c1 | [
"CO.NC(CBr)c1cccc(Cl)c1>>COc1cccc(C(N)CBr)c1",
"CO.NC(CBr)c1cccc(Br)c1>>COc1cccc(C(N)CBr)c1",
"CC(N)CBr.COc1ccccc1CO>>COc1cccc(C(N)CBr)c1"
] | [
9357,
9356,
9944
] | [
0.4233931005001068,
0.29464197158813477,
0.2819649279117584
] | 1 |
<msk>>>CCCCCCC#Cc1csc(C=O)c1 | [
"C=CCCCCC#Cc1csc(C=O)c1>>CCCCCCC#Cc1csc(C=O)c1",
"C#CCCCCC#Cc1csc(C=O)c1>>CCCCCCC#Cc1csc(C=O)c1",
"O=Cc1cc(C#CCCCCCc2ccccc2)cs1>>CCCCCCC#Cc1csc(C=O)c1"
] | [
7103,
7102,
7119
] | [
0.8519572615623474,
0.13945728540420532,
0.008585460484027863
] | 1 |
<msk>>>C=CCOC(=O)Nc1ncc(-c2csc(C(C)C)n2)s1 | [
"C=CCO.CC(C)c1nc(-c2cnc(NC(=O)Cl)s2)cs1>>C=CCOC(=O)Nc1ncc(-c2csc(C(C)C)n2)s1",
"C=CCOC(=O)Nc1ncc(-c2csc(C(C)C#N)n2)s1>>C=CCOC(=O)Nc1ncc(-c2csc(C(C)C)n2)s1",
"C=CCOC(=O)Nc1ncc(-c2csc(C(C)CCl)n2)s1>>C=CCOC(=O)Nc1ncc(-c2csc(C(C)C)n2)s1",
"C=CCOC(=O)Nc1ncc(-c2csc(C(C)CBr)n2)s1>>C=CCOC(=O)Nc1ncc(-c2csc(C(C)C)n2)s1... | [
1166,
8029,
8027,
8019,
8025,
8023,
5865,
8030,
8022,
8021,
8026
] | [
0.31913280487060547,
0.2766949236392975,
0.11224415898323059,
0.09919251501560211,
0.08614087104797363,
0.05554474890232086,
0.02349296398460865,
0.020882634446024895,
0.002441998338326812,
0.002361948136240244,
0.00187044742051512
] | -1 |
<msk>>>CC(=O)N1CCC(=NO)c2cc(Cl)ccc21 | [
"CC(=O)N1CCC(=NO)c2cc(N)ccc21.Cl>>CC(=O)N1CCC(=NO)c2cc(Cl)ccc21",
"CC(=O)N1CCC(=NO)c2ccccc21.Cl>>CC(=O)N1CCC(=NO)c2cc(Cl)ccc21",
"CC(=O)N1CCC(=NO)c2ccccc21.O=C1CCC(=O)N1Cl>>CC(=O)N1CCC(=NO)c2cc(Cl)ccc21",
"CC(=O)N1CCC(=NO)c2ccccc21.[Cl-]>>CC(=O)N1CCC(=NO)c2cc(Cl)ccc21",
"CC(=O)N1CCC(=NO)c2c1ccc(Cl)c2O.CC(=O... | [
11147,
11125,
11122,
11123,
12972,
11121,
12963,
11116,
11118,
11119,
11120,
11124,
7733,
7734,
12967,
12822,
11117
] | [
0.7825943231582642,
0.0430089570581913,
0.03541914001107216,
0.03541914001107216,
0.0344063863158226,
0.03288920223712921,
0.015423552133142948,
0.002529938705265522,
0.002529938705265522,
0.002529938705265522,
0.002529938705265522,
0.002529938705265522,
0.002372854156419635,
0.00237285415... | 1 |
<msk>>>CN(CC(=O)Cl)C(C=O)(CCl)CI | [
"CI.O=CC(CCl)(CI)NCC(=O)Cl>>CN(CC(=O)Cl)C(C=O)(CCl)CI",
"CNC(C=O)(CCl)CI.O=C(Cl)C(=O)Cl>>CN(CC(=O)Cl)C(C=O)(CCl)CI",
"CN(C(=O)C(=O)Cl)C(C=O)(CCl)CI>>CN(CC(=O)Cl)C(C=O)(CCl)CI",
"CN(C(=S)C(=O)Cl)C(C=O)(CCl)CI>>CN(CC(=O)Cl)C(C=O)(CCl)CI",
"CN(CC(=O)O)C(C=O)(CCl)CI.ClCCl>>CN(CC(=O)Cl)C(C=O)(CCl)CI",
"CN(CC(=... | [
8178,
8772,
1212,
1213,
8574,
8691,
8693,
1225
] | [
0.6349042057991028,
0.2336374819278717,
0.0869908332824707,
0.04230701923370361,
0.0009829408954828978,
0.0004914704477414489,
0.0004914704477414489,
0.00019459986651781946
] | 1 |
<msk>>>COCCN(Cc1ccc(C(C)(C)C)cc1)C(=O)OC | [
"CC(C)(C)c1ccc(Br)cc1.COCCN(C[B-](F)(F)F)C(=O)OC>>COCCN(Cc1ccc(C(C)(C)C)cc1)C(=O)OC",
"CO.COCCN(Cc1ccc(C(C)(C)C)cc1)C(=O)Cl>>COCCN(Cc1ccc(C(C)(C)C)cc1)C(=O)OC",
"CCN(CC)CC.COC(=O)N(CCO)Cc1ccc(C(C)(C)C)cc1.COCCN(Cc1ccc(C(C)(C)C)cc1)C(=O)O>>COCCN(Cc1ccc(C(C)(C)C)cc1)C(=O)OC",
"CO.COC(=O)N(CCCl)Cc1ccc(C(C)(C)C)c... | [
1852,
1166,
8325,
8880
] | [
0.3429708778858185,
0.2918592393398285,
0.2731857895851135,
0.09198407828807831
] | 1 |
<msk>>>Fc1ccc(-c2c(-c3ccncc3)[nH]c(N=CCNCCCCl)c2I)cc1 | [
"Nc1[nH]c(-c2ccncc2)c(-c2ccc(F)cc2)c1I.O=CCNCCCCl>>Fc1ccc(-c2c(-c3ccncc3)[nH]c(N=CCNCCCCl)c2I)cc1",
"Fc1ccc(-c2c(-c3ccncc3Br)[nH]c(N=CCNCCCCl)c2I)cc1>>Fc1ccc(-c2c(-c3ccncc3)[nH]c(N=CCNCCCCl)c2I)cc1",
"ClCCCNCC=Nc1[nH]c(-c2ccncc2)c(-c2ccccc2)c1I.O=S(=O)(c1ccccc1)N(F)S(=O)(=O)c1ccccc1>>Fc1ccc(-c2c(-c3ccncc3)[nH]c... | [
8040,
4199,
11226,
11262,
2377,
13139,
13140,
4150,
4178,
4448,
5379,
4183,
4200,
4149,
4154,
4898,
13123,
11245,
8691,
3075
] | [
0.4340522289276123,
0.1735522598028183,
0.10706979781389236,
0.07974853366613388,
0.024166222661733627,
0.020138518884778023,
0.020138518884778023,
0.016110815107822418,
0.016110815107822418,
0.016110815107822418,
0.016110815107822418,
0.012083111330866814,
0.010739725083112717,
0.00805540... | 1 |
<msk>>>Cn1c(C#N)ccc1-c1ccc2c(c1)C(c1cccs1)(c1cccs1)OCC(=O)N2Cc1ccccc1 | [
"CCN1C(=O)COC(c2cccs2)(c2cccs2)c2cc(-c3ccc(C#N)n3C)ccc21.OCc1ccccc1>>Cn1c(C#N)ccc1-c1ccc2c(c1)C(c1cccs1)(c1cccs1)OCC(=O)N2Cc1ccccc1",
"Brc1ccccc1.Cn1c(C#N)ccc1-c1ccc2c(c1)C(c1cccs1)(c1cccs1)OCC(=O)N2C[B-](F)(F)F>>Cn1c(C#N)ccc1-c1ccc2c(c1)C(c1cccs1)(c1cccs1)OCC(=O)N2Cc1ccccc1",
"Cl[Mg]c1ccccc1.Cn1c(C#N)ccc1-c1cc... | [
9944,
1852,
10091,
11989,
1851,
11424,
12824,
9859,
1223,
12822
] | [
0.6540226936340332,
0.13634738326072693,
0.11952821910381317,
0.03784312680363655,
0.017977820709347725,
0.013829093426465988,
0.01313887070864439,
0.004681518767029047,
0.0013375767739489675,
0.0012937302235513926
] | -1 |
<msk>>>Cc1nc2c(NCc3ccccc3Br)nc(-c3cccc(Cl)n3)nc2n1C | [
"Cc1nc2c(NCc3ccccc3)nc(-c3cccc(Cl)n3)nc2n1C.NC(=O)CCC(=O)NBr>>Cc1nc2c(NCc3ccccc3Br)nc(-c3cccc(Cl)n3)nc2n1C",
"BrBr.Cc1nc2c(NCc3ccccc3)nc(-c3cccc(Cl)n3)nc2n1C>>Cc1nc2c(NCc3ccccc3Br)nc(-c3cccc(Cl)n3)nc2n1C",
"Cc1nc2c(NCc3ccccc3)nc(-c3cccc(Cl)n3)nc2n1C.[O-][Br+2]([O-])[O-]>>Cc1nc2c(NCc3ccccc3Br)nc(-c3cccc(Cl)n3)nc... | [
6883,
6881,
6887,
1852,
6886
] | [
0.6357504725456238,
0.22892533242702484,
0.08963943272829056,
0.044305700808763504,
0.0013790682423859835
] | -1 |
<msk>>>CN(C)c1nc(-c2cccc(NC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCOCC4)c(Cl)c3)n2)s1 | [
"CN(C)c1nc(-c2cccc(NC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCOCC4)c(N)c3)n2)s1.Cl>>CN(C)c1nc(-c2cccc(NC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCOCC4)c(Cl)c3)n2)s1",
"CN(C)c1nc(-c2cccc(NC(=O)c3c(F)cccc3F)c2)c(-c2cc(Cl)nc(Nc3ccc(N4CCOCC4)c(Cl)c3)n2)s1>>CN(C)c1nc(-c2cccc(NC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCO... | [
11147,
3075,
11226,
11221,
11125,
9306,
9181,
13099,
11123,
11121,
11118
] | [
0.3976587951183319,
0.2084599733352661,
0.12891025841236115,
0.07892464846372604,
0.05217796191573143,
0.03372848406434059,
0.03204206004738808,
0.03126630187034607,
0.027623627334833145,
0.006138583645224571,
0.0030692918226122856
] | -1 |
<msk>>>O=C(c1nccs1)c1nc[nH]c1Cl | [
"O=C(c1nc(Cl)cs1)c1nc[nH]c1Cl>>O=C(c1nccs1)c1nc[nH]c1Cl",
"O=C(c1c[nH]cn1)c1nccs1.O=C1CCC(=O)N1Cl>>O=C(c1nccs1)c1nc[nH]c1Cl",
"Cc1csc(C(=O)c2nc[nH]c2Cl)n1>>O=C(c1nccs1)c1nc[nH]c1Cl",
"O=C(c1c[nH]cn1)c1nccs1.O=S(=O)(Cl)Cl>>O=C(c1nccs1)c1nc[nH]c1Cl",
"Cl.Nc1[nH]cnc1C(=O)c1nccs1>>O=C(c1nccs1)c1nc[nH]c1Cl",
"... | [
3075,
3041,
3074,
3039,
2614,
3070,
12975,
3076,
3073,
3071,
3072
] | [
0.6152542233467102,
0.3387162983417511,
0.04187776893377304,
0.0014987447066232562,
0.0007216178346425295,
0.0003489813825581223,
0.0003489813825581223,
0.00032647678744979203,
0.00031577469781041145,
0.00030542342574335635,
0.00028572772862389684
] | 1 |
<msk>>>CCOC(=O)CCc1nc(-c2nc(=O)c3ccccc3s2)cc(S(C)(=O)=O)c1Br | [
"CCOC(=O)CCc1nc(C#N)cc(S(C)(=O)=O)c1Br.COC(=O)c1ccccc1S>>CCOC(=O)CCc1nc(-c2nc(=O)c3ccccc3s2)cc(S(C)(=O)=O)c1Br",
"CCCl.CS(=O)(=O)c1cc(-c2nc(=O)c3ccccc3s2)nc(CCC(=O)O)c1Br>>CCOC(=O)CCc1nc(-c2nc(=O)c3ccccc3s2)cc(S(C)(=O)=O)c1Br",
"CCO.CS(=O)(=O)c1cc(-c2nc(=O)c3ccccc3s2)nc(CCC(=O)O)c1Br>>CCOC(=O)CCc1nc(-c2nc(=O)c3... | [
5257,
8880,
7911,
6883,
6881,
7897,
8661,
8666,
10420,
8660,
8663,
9316,
7545,
7910,
8662,
6880,
8877,
8885,
10799,
7899
] | [
0.3741256594657898,
0.10580144822597504,
0.07406101375818253,
0.048551108688116074,
0.045083172619342804,
0.03526714816689491,
0.03526714816689491,
0.03526714816689491,
0.03526714816689491,
0.03174043446779251,
0.02821371890604496,
0.02821371890604496,
0.021160289645195007,
0.0211602896451... | -1 |
<msk>>>CS(=O)(=O)C1CC=C(c2ccc3ccccc3c2Oc2ccc(Cl)cc2)CC1 | [
"CS(=O)(=O)C1CC=C(c2ccc3ccccc3c2Oc2ccc(N)cc2)CC1.Cl>>CS(=O)(=O)C1CC=C(c2ccc3ccccc3c2Oc2ccc(Cl)cc2)CC1",
"CS(=O)(=O)C1CC=C(c2ccc3ccccc3c2Oc2ccccc2)CC1.Cl>>CS(=O)(=O)C1CC=C(c2ccc3ccccc3c2Oc2ccc(Cl)cc2)CC1",
"CS(=O)(=O)C1CC=C(c2ccc3ccccc3c2Oc2ccccc2)CC1.[Cl-]>>CS(=O)(=O)C1CC=C(c2ccc3ccccc3c2Oc2ccc(Cl)cc2)CC1",
"... | [
11147,
11125,
11123,
11121,
11118,
11119,
12822
] | [
0.9006903171539307,
0.07359424978494644,
0.012616156600415707,
0.010513463988900185,
0.0010513464221730828,
0.0010513464221730828,
0.0004831467231269926
] | 1 |
<msk>>>CCCCCC1CCC(C2CCC([Zn+])CC2)CC1 | [
"C#CCCCC1CCC(C2CCC([Zn+])CC2)CC1>>CCCCCC1CCC(C2CCC([Zn+])CC2)CC1",
"CCCCCCCCCCCC1CCC(C2CCC([Zn+])CC2)CC1>>CCCCCC1CCC(C2CCC([Zn+])CC2)CC1",
"N#CCCCCC1CCC(C2CCC([Zn+])CC2)CC1>>CCCCCC1CCC(C2CCC([Zn+])CC2)CC1",
"[Zn+]C1CCC(C2CCC(CCCCc3ccccc3)CC2)CC1>>CCCCCC1CCC(C2CCC([Zn+])CC2)CC1",
"CCCCCCCCCC1CCC(C2CCC([Zn+])... | [
7102,
8020,
8029,
7119,
8021,
8022,
8028,
8709,
8019,
7103,
8027,
8025,
8030,
8023,
8024
] | [
0.5996861457824707,
0.12504656612873077,
0.08146461844444275,
0.061790429055690765,
0.04127928242087364,
0.026419900357723236,
0.01520672906190157,
0.0142247648909688,
0.014120534062385559,
0.008984061889350414,
0.005430974531918764,
0.003258584765717387,
0.0010861949995160103,
0.001050588... | -1 |
<msk>>>C[Si](C)(C)c1c(-c2[nH]nc(N)c2C#N)sc2cncc(NC=O)c12 | [
"C[Si](C)(C)c1c(-c2[nH]nc(N)c2C#N)sc2cncc(N(C=O)Cc3ccccc3)c12>>C[Si](C)(C)c1c(-c2[nH]nc(N)c2C#N)sc2cncc(NC=O)c12",
"C[Si](C)(C)c1c(-c2[nH]nc(N)c2F)sc2cncc(NC=O)c12.[C-]#N>>C[Si](C)(C)c1c(-c2[nH]nc(N)c2C#N)sc2cncc(NC=O)c12",
"C[Si](C)(C)c1c(-c2[nH]nc(N)c2C=O)sc2cncc(NC=O)c12.NO>>C[Si](C)(C)c1c(-c2[nH]nc(N)c2C#N)... | [
7282,
11357,
11422,
9306,
11580,
11354,
11541,
11351,
12975,
3074,
3075,
11424,
11427,
3070,
11362
] | [
0.3239273130893707,
0.19609549641609192,
0.11751605570316315,
0.10357985645532608,
0.05458443611860275,
0.0507541298866272,
0.0469956137239933,
0.03691209480166435,
0.028415953740477562,
0.009836290962994099,
0.009836290962994099,
0.009039696305990219,
0.006921017542481422,
0.0032787637319... | -1 |
<msk>>>CCc1c(-c2ccc(Cl)cc2)sc2cc(O)ccc12 | [
"CCc1c(-c2ccc(Cl)cc2)sc2ccccc12.COB(OC)OC>>CCc1c(-c2ccc(Cl)cc2)sc2cc(O)ccc12",
"CC(C)OB(OC(C)C)OC(C)C.CCc1c(-c2ccc(Cl)cc2)sc2cc(Br)ccc12>>CCc1c(-c2ccc(Cl)cc2)sc2cc(O)ccc12",
"CCc1c(-c2ccccc2)sc2cc(O)ccc12.ClCl>>CCc1c(-c2ccc(Cl)cc2)sc2cc(O)ccc12",
"CCc1c(-c2ccccc2)sc2cc(O)ccc12.Cl>>CCc1c(-c2ccc(Cl)cc2)sc2cc(O)... | [
12577,
12640,
11121,
11125,
11147,
12648,
8027
] | [
0.6355100274085999,
0.199098601937294,
0.06467580050230026,
0.05249050259590149,
0.025572296231985092,
0.017352629452943802,
0.005300147924572229
] | 1 |
<msk>>>CC(=O)OCn1c2ccc(F)cc2c2c(C)nn(-c3ccccc3)c(=O)c21 | [
"Cc1nn(-c2ccccc2)c(=O)c2c1c1cc(F)ccc1n2COC(=O)CO>>CC(=O)OCn1c2ccc(F)cc2c2c(C)nn(-c3ccccc3)c(=O)c21",
"CC(=O)OCn1c2ccccc2c2c(C)nn(-c3ccccc3)c(=O)c21.O=S(=O)(c1ccccc1)N(F)S(=O)(=O)c1ccccc1>>CC(=O)OCn1c2ccc(F)cc2c2c(C)nn(-c3ccccc3)c(=O)c21",
"CCC(=O)OCn1c2ccc(F)cc2c2c(C)nn(-c3ccccc3)c(=O)c21>>CC(=O)OCn1c2ccc(F)cc2... | [
8030,
11226,
8025,
11228,
7119,
3487,
11224,
11221,
7542,
4199,
8022,
8019,
8029,
9314,
4907,
11223,
11229,
10912
] | [
0.4061122238636017,
0.15879705548286438,
0.13736149668693542,
0.054028160870075226,
0.05161480978131294,
0.04939717799425125,
0.040878452360630035,
0.03704788163304329,
0.0162942074239254,
0.010451417416334152,
0.009079053066670895,
0.008958358317613602,
0.005972238723188639,
0.00488826213... | -1 |
<msk>>>FC(F)(c1cc(NCc2ccc(Br)cc2)c2ncccc2c1)c1noc2ncccc12 | [
"FC(F)(c1cc(NCc2ccccc2)c2ncccc2c1)c1noc2ncccc12.NC(=O)CCC(=O)NBr>>FC(F)(c1cc(NCc2ccc(Br)cc2)c2ncccc2c1)c1noc2ncccc12",
"BrBr.FC(F)(c1cc(NCc2ccccc2)c2ncccc2c1)c1noc2ncccc12>>FC(F)(c1cc(NCc2ccc(Br)cc2)c2ncccc2c1)c1noc2ncccc12",
"Nc1cc(C(F)(F)c2cc(NCc3ccc(Br)cc3)c3ncccc3c2)no1.Nc1ccc(C(F)(F)c2noc3ncccc23)cc1NCc1cc... | [
6883,
6881,
13251,
13252,
13253,
4108,
6929,
9308,
9311,
12759,
1852,
6879,
6886,
12757,
6884,
6930,
12730,
4107,
9310,
9302
] | [
0.35478124022483826,
0.2716293931007385,
0.2144789844751358,
0.05290481448173523,
0.012868738733232021,
0.010778944008052349,
0.009547064080834389,
0.00769924558699131,
0.00769924558699131,
0.00769924558699131,
0.007149299141019583,
0.006929320748895407,
0.006929320748895407,
0.00615939637... | -1 |
<msk>>>Nc1ncc(F)c(Nc2cccc(O)c2)n1 | [
"Nc1ncc(F)c(Nc2cccc(I)c2)n1.[OH-]>>Nc1ncc(F)c(Nc2cccc(O)c2)n1",
"CC(C)OB(OC(C)C)OC(C)C.Nc1ncc(F)c(Nc2cccc(Br)c2)n1>>Nc1ncc(F)c(Nc2cccc(O)c2)n1",
"Nc1ncc(F)c(N)n1.Oc1cccc(Cl)c1>>Nc1ncc(F)c(Nc2cccc(O)c2)n1",
"CS(=O)(=O)CCO.Nc1ncc(F)c(Nc2cccc(F)c2)n1>>Nc1ncc(F)c(Nc2cccc(O)c2)n1"
] | [
12648,
12640,
13099,
12574
] | [
0.38311830163002014,
0.31139296293258667,
0.16203804314136505,
0.14345069229602814
] | 1 |
<msk>>>CC(C)n1nc(-c2ccccc2)c2cccc(F)c21 | [
"CC(C)n1nc(-c2ccccc2)c2ccccc21.O=S(=O)(c1ccccc1)N(F)S(=O)(=O)c1ccccc1>>CC(C)n1nc(-c2ccccc2)c2cccc(F)c21",
"CC(C)n1nc(-c2ccccc2)c2ccccc21.O=S(=O)([O-])C(F)(F)F>>CC(C)n1nc(-c2ccccc2)c2cccc(F)c21",
"CC(C)n1nc(-c2ccccc2)c2cccc(Cl)c21.[F-]>>CC(C)n1nc(-c2ccccc2)c2cccc(F)c21",
"CC(C)n1nc(-c2c(Cl)cc(Cl)cc2Cl)c2cccc(F... | [
11226,
11224,
11228,
12824
] | [
0.8736519813537598,
0.12148305773735046,
0.004227432422339916,
0.0006375297671183944
] | 1 |
<msk>>>C=COCC(C)(C)CNC(=O)[C@@H](CC(N)=O)O[C@@H](c1ccccc1)c1ccc(I)cc1 | [
"C=COCC(C)(C)CNC(=O)[C@@H](CC(N)=O)O[C@@H](C)c1ccc(I)cc1.OCc1ccccc1>>C=COCC(C)(C)CNC(=O)[C@@H](CC(N)=O)O[C@@H](c1ccccc1)c1ccc(I)cc1",
"C=COCC(C)(C)CNC(=O)[C@@H](CC(N)=O)O[C@@H](C#N)c1ccc(I)cc1.Cl[Mg]c1ccccc1>>C=COCC(C)(C)CNC(=O)[C@@H](CC(N)=O)O[C@@H](c1ccccc1)c1ccc(I)cc1",
"C=COCC(C)(CO)CNC(=O)[C@@H](CC(N)=O)O[... | [
9944,
10091,
8030,
12824,
8019,
8025
] | [
0.8061200976371765,
0.10565125942230225,
0.0719960555434227,
0.011587660759687424,
0.00309660448692739,
0.001548302243463695
] | -1 |
<msk>>>CC(C)(C)OCC1(OCC2(P(=O)(OCCOS(C)(=O)=O)OCCOS(C)(=O)=O)CCCC2)CC1 | [
"CC1(OCC2(OCC3(P(=O)(OCCOS(C)(=O)=O)OCCOS(C)(=O)=O)CCCC3)CC2)CC1>>CC(C)(C)OCC1(OCC2(P(=O)(OCCOS(C)(=O)=O)OCCOS(C)(=O)=O)CCCC2)CC1",
"CC(C)(CO)OCC1(OCC2(P(=O)(OCCOS(C)(=O)=O)OCCOS(C)(=O)=O)CCCC2)CC1>>CC(C)(C)OCC1(OCC2(P(=O)(OCCOS(C)(=O)=O)OCCOS(C)(=O)=O)CCCC2)CC1",
"CC(C)(CCl)OCC1(OCC2(P(=O)(OCCOS(C)(=O)=O)OCCOS... | [
10945,
8030,
8027,
8029
] | [
0.9954583644866943,
0.002270817756652832,
0.0017031132010743022,
0.000567704439163208
] | -1 |
<msk>>>CC(C)c1nc(-c2cnc(NC(=O)Cl)s2)cs1 | [
"Cc1nc(NC(=O)Cl)sc1-c1csc(C(C)C)n1>>CC(C)c1nc(-c2cnc(NC(=O)Cl)s2)cs1",
"CC(CCl)c1nc(-c2cnc(NC(=O)Cl)s2)cs1>>CC(C)c1nc(-c2cnc(NC(=O)Cl)s2)cs1",
"CC(C)c1nc(-c2sc(NC(=O)Cl)nc2[Si](C)(C)C)cs1>>CC(C)c1nc(-c2cnc(NC(=O)Cl)s2)cs1",
"CC(C)c1nc(-c2sc(NC(=O)Cl)nc2Br)cs1>>CC(C)c1nc(-c2cnc(NC(=O)Cl)s2)cs1",
"CC(C#N)c1nc... | [
3074,
8027,
3073,
3070,
8029,
3075,
3076,
8019,
8025,
8030,
8023,
7119,
12975,
8022,
8021,
8026
] | [
0.40436363220214844,
0.13243350386619568,
0.09107235074043274,
0.07769432663917542,
0.07769432663917542,
0.03708138316869736,
0.03138630837202072,
0.030018262565135956,
0.028252482414245605,
0.028252482414245605,
0.027326349169015884,
0.024726159870624542,
0.0035315603017807007,
0.00330382... | -1 |
<msk>>>C[C@H](N)c1c(-c2ncc(Br)c(Br)c2Br)nc2sc(C(F)(F)F)c(Br)c2c1N | [
"C[C@H](N)c1cc2c(Br)c(C(F)(F)F)sc2nc1-c1ncc(Br)c(Br)c1Br.O=[N+]([O-])O>>C[C@H](N)c1c(-c2ncc(Br)c(Br)c2Br)nc2sc(C(F)(F)F)c(Br)c2c1N",
"Nc1c([C@@H](N)CCl)c(-c2ncc(Br)c(Br)c2Br)nc2sc(C(F)(F)F)c(Br)c12>>C[C@H](N)c1c(-c2ncc(Br)c(Br)c2Br)nc2sc(C(F)(F)F)c(Br)c2c1N",
"Nc1c([C@@H](N)c2ccccc2)c(-c2ncc(Br)c(Br)c2Br)nc2sc(... | [
11557,
8027,
7119,
8029,
8019,
11622,
12975,
3076,
3075,
3998,
3074,
2328,
2577,
11626,
11541,
11549,
11580,
3070,
11545,
11537
] | [
0.8941943049430847,
0.013989406637847424,
0.013467657379806042,
0.012590466067194939,
0.011191525496542454,
0.008678117766976357,
0.005595762748271227,
0.005234911106526852,
0.0048962924629449844,
0.004339058883488178,
0.003497351659461856,
0.0029462745878845453,
0.0029462745878845453,
0.0... | -1 |
<msk>>>CN(C(=O)O)c1ccc(Br)cc1 | [
"BrBr.CN(C(=O)O)c1ccccc1>>CN(C(=O)O)c1ccc(Br)cc1",
"CN(C(=O)O)c1ccccc1.NC(=O)CCC(=O)NBr>>CN(C(=O)O)c1ccc(Br)cc1"
] | [
6881,
6883
] | [
0.748251736164093,
0.251748263835907
] | 1 |
<msk>>>Cc1cccc(Sc2ccc(CO)cc2Cl)c1 | [
"Cc1cccc(Sc2ccc(CO)cc2)c1.ClCl>>Cc1cccc(Sc2ccc(CO)cc2Cl)c1",
"Cc1cccc(Sc2ccc(CO)cc2)c1.[Cl-]>>Cc1cccc(Sc2ccc(CO)cc2Cl)c1",
"Cc1cccc(Sc2ccc(CO)cc2)c1.Cl>>Cc1cccc(Sc2ccc(CO)cc2Cl)c1",
"CO.OCc1ccc(Sc2ccccc2)c(Cl)c1>>Cc1cccc(Sc2ccc(CO)cc2Cl)c1",
"Cc1cccc(Sc2ccc(CO)cc2)c1.ClC(Cl)(Cl)C(Cl)(Cl)Cl>>Cc1cccc(Sc2ccc(C... | [
11121,
11123,
11125,
10918,
11118
] | [
0.4912698268890381,
0.20555555820465088,
0.13571429252624512,
0.09603174775838852,
0.0714285746216774
] | 1 |
<msk>>>O=C(c1ccccc1)P(=O)([O-])c1ccccc1 | [
"CC(=O)P(=O)([O-])c1ccccc1.OCc1ccccc1>>O=C(c1ccccc1)P(=O)([O-])c1ccccc1",
"Cl[Mg]c1ccccc1.N#CC(=O)P(=O)([O-])c1ccccc1>>O=C(c1ccccc1)P(=O)([O-])c1ccccc1"
] | [
9944,
10091
] | [
0.8373183012008667,
0.1626816838979721
] | -1 |
<msk>>>CC[n+]1ccc(C(O)(c2ccccc2)c2ccc(F)cc2)cc1 | [
"CC[n+]1ccc(C(O)(c2ccccc2)c2ccccc2)cc1.O=S(=O)(c1ccccc1)N(F)S(=O)(=O)c1ccccc1>>CC[n+]1ccc(C(O)(c2ccccc2)c2ccc(F)cc2)cc1",
"OCC[n+]1ccc(C(O)(c2ccccc2)c2ccc(F)cc2)cc1>>CC[n+]1ccc(C(O)(c2ccccc2)c2ccc(F)cc2)cc1",
"CC[n+]1ccc(C(O)(C#N)c2ccc(F)cc2)cc1.Cl[Mg]c1ccccc1>>CC[n+]1ccc(C(O)(c2ccccc2)c2ccc(F)cc2)cc1",
"CC[n... | [
11226,
8030,
10091,
9944,
11228,
8029,
12824
] | [
0.920243501663208,
0.02970832772552967,
0.014381693676114082,
0.013621518388390541,
0.011340992525219917,
0.006855768151581287,
0.0038481978699564934
] | -1 |
<msk>>>Cn1c(=O)[nH]c2nc(-c3n[nH]c4nccc(Br)c34)nc(C(N)=O)c21 | [
"Cn1c(=O)[nH]c2nc(-c3n[nH]c4ncc(Cl)c(Br)c34)nc(C(N)=O)c21>>Cn1c(=O)[nH]c2nc(-c3n[nH]c4nccc(Br)c34)nc(C(N)=O)c21",
"Cn1c(=O)[nH]c2nc(-c3n[nH]c4ncccc34)nc(C(N)=O)c21.O=c1[nH]c(=O)n(Br)c(=O)n1Br>>Cn1c(=O)[nH]c2nc(-c3n[nH]c4nccc(Br)c34)nc(C(N)=O)c21",
"CC1(C)C(=O)N(Br)C(=O)N1Br.Cn1c(=O)[nH]c2nc(-c3n[nH]c4ncccc34)nc... | [
4202,
6882,
6880,
6884,
2564,
12956,
6885,
3074,
2565,
6877,
6878,
4205,
12967,
12970,
4199,
3073,
6929,
12963,
3075,
4203
] | [
0.18596050143241882,
0.17216531932353973,
0.10329919308423996,
0.09641257673501968,
0.061979517340660095,
0.05872436985373497,
0.05509290471673012,
0.03914957866072655,
0.02754645235836506,
0.026984278112649918,
0.026984278112649918,
0.022837255150079727,
0.022837255150079727,
0.0228372551... | -1 |
<msk>>>O=C(O)c1ccc(CN2CC(=O)N(C[B-](F)(F)F)S2(=O)=O)cc1 | [
"O=C(O)c1ccc(Br)cc1.O=C1CN(C[B-](F)(F)F)S(=O)(=O)N1C[B-](F)(F)F>>O=C(O)c1ccc(CN2CC(=O)N(C[B-](F)(F)F)S2(=O)=O)cc1",
"C=COC(=O)c1ccc(CN2CC(=O)N(C[B-](F)(F)F)S2(=O)=O)cc1>>O=C(O)c1ccc(CN2CC(=O)N(C[B-](F)(F)F)S2(=O)=O)cc1",
"CC(C)(C)OC(=O)c1ccc(CN2CC(=O)N(C[B-](F)(F)F)S2(=O)=O)cc1>>O=C(O)c1ccc(CN2CC(=O)N(C[B-](F)(... | [
1852,
8369,
8346,
8360,
8355,
8351,
8363,
8368,
8356
] | [
0.5327290296554565,
0.36770129203796387,
0.08599738031625748,
0.0029118587262928486,
0.002757759764790535,
0.0026673588436096907,
0.001900816336274147,
0.0017782392678782344,
0.0015562890330329537
] | 1 |
<msk>>>O=C1Cc2c(Cl)cccc2Sc2ccc(F)cc21 | [
"ClCl.O=C1Cc2ccccc2Sc2ccc(F)cc21>>O=C1Cc2c(Cl)cccc2Sc2ccc(F)cc21",
"Cl.O=C1Cc2ccccc2Sc2ccc(F)cc21>>O=C1Cc2c(Cl)cccc2Sc2ccc(F)cc21",
"Cl.Nc1cccc2c1CC(=O)c1cc(F)ccc1S2>>O=C1Cc2c(Cl)cccc2Sc2ccc(F)cc21",
"O=C1Cc2c(Cl)cccc2Sc2ccccc21.O=S(=O)(c1ccccc1)N(F)S(=O)(=O)c1ccccc1>>O=C1Cc2c(Cl)cccc2Sc2ccc(F)cc21",
"ClC(C... | [
11121,
11125,
11147,
11226,
11118
] | [
0.3618471026420593,
0.26164329051971436,
0.21394868195056915,
0.08740809559822083,
0.07515285909175873
] | 1 |
<msk>>>CC(=CNc1ccc(F)cc1)C(N)=O | [
"CC(=CN)C(N)=O.Fc1ccc(Cl)cc1>>CC(=CNc1ccc(F)cc1)C(N)=O",
"CC(=CNc1ccccc1)C(N)=O.O=S(=O)(c1ccccc1)N(F)S(=O)(=O)c1ccccc1>>CC(=CNc1ccc(F)cc1)C(N)=O",
"NC(=O)C(=CNc1ccc(F)cc1)CO>>CC(=CNc1ccc(F)cc1)C(N)=O"
] | [
9306,
11226,
8030
] | [
0.6763132214546204,
0.29097962379455566,
0.03270716220140457
] | 1 |
<msk>>>CCc1nc([C@H]2CC[C@@H](C(C)(C)C)CC2)n2nc(-c3ccc(N)cc3)[nH]c(=O)c12 | [
"CCc1nc([C@H]2CC[C@@H](C(C)(C)C)CC2)n2nc(-c3ccc(O)cc3)[nH]c(=O)c12.N>>CCc1nc([C@H]2CC[C@@H](C(C)(C)C)CC2)n2nc(-c3ccc(N)cc3)[nH]c(=O)c12",
"CCc1nc([C@H]2CC[C@@H](C(C)(C)C)CC2)n2nc[nH]c(=O)c12.Nc1ccc(Br)cc1>>CCc1nc([C@H]2CC[C@@H](C(C)(C)C)CC2)n2nc(-c3ccc(N)cc3)[nH]c(=O)c12",
"CCc1nc([C@H]2CC[C@@H](C(C)(C)C)CC2)n2... | [
11631,
4439,
4440,
2756,
2757,
2758,
2760,
2763,
2764,
3616,
3617,
4997,
4998,
4999,
5412,
11537,
2845,
2846,
4428,
11557
] | [
0.15535640716552734,
0.08705315738916397,
0.043526578694581985,
0.042856939136981964,
0.042856939136981964,
0.042856939136981964,
0.042856939136981964,
0.042856939136981964,
0.042856939136981964,
0.042856939136981964,
0.042856939136981964,
0.042856939136981964,
0.042856939136981964,
0.0428... | -1 |
<msk>>>Nc1ccccc1C#Cc1cccc(S(=O)CCCO)c1 | [
"CC(C)(C)OCCCS(=O)c1cccc(C#Cc2ccccc2N)c1>>Nc1ccccc1C#Cc1cccc(S(=O)CCCO)c1",
"O=S(CCCO)c1cccc(C#Cc2ccccc2)c1.O=[N+]([O-])O>>Nc1ccccc1C#Cc1cccc(S(=O)CCCO)c1",
"CCCS(=O)c1cccc(C#Cc2ccccc2N)c1.OCCO>>Nc1ccccc1C#Cc1cccc(S(=O)CCCO)c1",
"CC[Si](CC)(CC)OCCCS(=O)c1cccc(C#Cc2ccccc2N)c1>>Nc1ccccc1C#Cc1cccc(S(=O)CCCO)c1",... | [
8346,
11557,
8018,
8356,
8706,
7927,
8368,
8351,
8363,
8355,
8369,
8361,
8373,
8374,
8360
] | [
0.3857588768005371,
0.17318953573703766,
0.10732872784137726,
0.06603699177503586,
0.057181477546691895,
0.0547989159822464,
0.053896330296993256,
0.03988328576087952,
0.03226243704557419,
0.010030132718384266,
0.0066867549903690815,
0.005474765785038471,
0.005474765785038471,
0.0011144591... | -1 |
<msk>>>Cc1nc(C2CCCN2C(=O)C(NC(=O)O)C(C)C)[nH]c1-c1ccccc1 | [
"CC(C)C(NC(=O)O)C(=O)O.Cc1nc(C2CCCN2)[nH]c1-c1ccccc1>>Cc1nc(C2CCCN2C(=O)C(NC(=O)O)C(C)C)[nH]c1-c1ccccc1",
"CC(C)C(NC(=O)O)C(=O)Cl.Cc1nc(C2CCCN2)[nH]c1-c1ccccc1>>Cc1nc(C2CCCN2C(=O)C(NC(=O)O)C(C)C)[nH]c1-c1ccccc1",
"CC(C)C(NC(=O)O)C(=O)O.Cc1nc(C2CCCN2)[nH]c1-c1ccccc1>>Cc1nc(C2CCCN2C(=O)C(NC(=O)O)C(C)C)[nH]c1-c1cc... | [
7472,
9111,
7581,
11963,
8621,
11964,
9106,
9107,
2377,
4399,
4448,
4449,
4451,
9131,
12912,
2945,
2946,
2947,
2948,
2950
] | [
0.4834825098514557,
0.3522515594959259,
0.03453446552157402,
0.014091639779508114,
0.012734583579003811,
0.011928522028028965,
0.006906893104314804,
0.006906893104314804,
0.006475212052464485,
0.006475212052464485,
0.006475212052464485,
0.006475212052464485,
0.006475212052464485,
0.0064752... | 1 |
<msk>>>COc1cc2cc3c(Nc4cc(Br)c(Cl)cc4Cl)c(C#N)cnc3nc2cc1N | [
"Br.COc1cc2cc3c(Nc4cc(N)c(Cl)cc4Cl)c(C#N)cnc3nc2cc1N>>COc1cc2cc3c(Nc4cc(Br)c(Cl)cc4Cl)c(C#N)cnc3nc2cc1N",
"BrBr.COc1cc2cc3c(Nc4ccc(Cl)cc4Cl)c(C#N)cnc3nc2cc1N>>COc1cc2cc3c(Nc4cc(Br)c(Cl)cc4Cl)c(C#N)cnc3nc2cc1N",
"COc1cc2cc3c(Nc4ccc(Cl)cc4Cl)c(C#N)cnc3nc2cc1N.NC(=O)CCC(=O)NBr>>COc1cc2cc3c(Nc4cc(Br)c(Cl)cc4Cl)c(C#... | [
6930,
6881,
6883,
9356,
6886,
9357,
11147,
6887,
9358,
13099
] | [
0.49170905351638794,
0.23907233774662018,
0.08308187127113342,
0.05086645483970642,
0.04577980935573578,
0.042388711124658585,
0.035003017634153366,
0.005086645483970642,
0.005086645483970642,
0.0019254533108323812
] | -1 |
<msk>>>CNC(=S)NS(=O)(=O)N1CCC(CCNC(=O)c2cc(Cl)ccc2OC)CC1 | [
"CNC(N)=S.COc1ccc(Cl)cc1C(=O)NCCC1CCN(S(=O)(=O)Cl)CC1>>CNC(=S)NS(=O)(=O)N1CCC(CCNC(=O)c2cc(Cl)ccc2OC)CC1",
"CNC(=S)NS(=O)(=O)N1CCC(CCNC(=O)c2ccccc2OC)CC1.ClCl>>CNC(=S)NS(=O)(=O)N1CCC(CCNC(=O)c2cc(Cl)ccc2OC)CC1",
"CNC(=S)NS(=O)(=O)N1CCC(CCNC(=O)c2cc(Cl)ccc2Cl)CC1.CO>>CNC(=S)NS(=O)(=O)N1CCC(CCNC(=O)c2cc(Cl)ccc2OC... | [
1257,
11121,
9357,
8289,
9356,
10617,
10858,
10860,
11147,
7249,
7850,
7862,
7866,
7867,
7869,
7870,
8850,
8852,
8854,
8856
] | [
0.8740679621696472,
0.015741508454084396,
0.011806131340563297,
0.00828500371426344,
0.007870754227042198,
0.007870754227042198,
0.007870754227042198,
0.007870754227042198,
0.00773267075419426,
0.0046257940120995045,
0.0046257940120995045,
0.0046257940120995045,
0.0046257940120995045,
0.00... | 1 |
<msk>>>CS(=O)(=O)c1ccc([C@@H](CC2CCC(=O)CC2)C(=O)Nc2ccc(Cl)cn2)cc1 | [
"CS(=O)(=O)c1ccc([C@@H](CC2CCC(=O)CC2)C(=O)Nc2ccc(N)cn2)cc1.Cl>>CS(=O)(=O)c1ccc([C@@H](CC2CCC(=O)CC2)C(=O)Nc2ccc(Cl)cn2)cc1",
"CS(=O)(=O)c1ccc([C@@H](CC2CCC(=O)CC2)C(=O)Nc2ncc(Cl)cc2C#N)cc1>>CS(=O)(=O)c1ccc([C@@H](CC2CCC(=O)CC2)C(=O)Nc2ccc(Cl)cn2)cc1",
"CS(=O)(=O)c1ccc([C@@H](CC2CCC(=O)CC2)C(=O)Nc2ccccn2)cc1.Cl... | [
11147,
4204,
11121,
11125,
4201,
11119,
4203,
3075,
11123,
4199,
4202,
7734,
11118,
3074,
7732
] | [
0.442128449678421,
0.2173839956521988,
0.12521487474441528,
0.06388513743877411,
0.05826151371002197,
0.028109461069107056,
0.015793347731232643,
0.013363601639866829,
0.010221621952950954,
0.008504110388457775,
0.006074364297091961,
0.004859491251409054,
0.0025554054882377386,
0.002429745... | -1 |
<msk>>>CC(C)C[C@H]1C(=O)N[C@@H](C)CN1C(=O)[C@@H]1C[C@H]1c1ccc(F)cc1 | [
"CC(C)C[C@H]1C(=O)N[C@@H](C)CN1C(=O)[C@@H]1C[C@H]1c1ccccc1.O=S(=O)(c1ccccc1)N(F)S(=O)(=O)c1ccccc1>>CC(C)C[C@H]1C(=O)N[C@@H](C)CN1C(=O)[C@@H]1C[C@H]1c1ccc(F)cc1",
"CC(C)C[C@H]1C(=O)N[C@@H](C)CN1C(=O)[C@@H]1C[C@H]1c1ccc(N)cc1.FB(F)F>>CC(C)C[C@H]1C(=O)N[C@@H](C)CN1C(=O)[C@@H]1C[C@H]1c1ccc(F)cc1",
"CC(C)C[C@H]1C(=O... | [
11226,
11221,
11228
] | [
0.980124831199646,
0.013759714551270008,
0.006115428637713194
] | 1 |
<msk>>>Cc1cccc(NS(=O)(=O)c2ccc(Cl)nc2)n1 | [
"CB1OB(C)OB(C)O1.O=S(=O)(Nc1cccc(Cl)n1)c1ccc(Cl)nc1>>Cc1cccc(NS(=O)(=O)c2ccc(Cl)nc2)n1",
"Cc1cccc(NS(=O)(=O)c2cccnc2)n1.O=C1CCC(=O)N1Cl>>Cc1cccc(NS(=O)(=O)c2ccc(Cl)nc2)n1",
"Cc1cccc(NS(=O)(=O)c2ccc(N)nc2)n1.Cl>>Cc1cccc(NS(=O)(=O)c2ccc(Cl)nc2)n1",
"O=S(=O)(Nc1cccc(C(F)(F)F)n1)c1ccc(Cl)nc1>>Cc1cccc(NS(=O)(=O)c2... | [
3487,
3041,
2614,
10912
] | [
0.574771523475647,
0.4109477698802948,
0.007497020065784454,
0.006783654913306236
] | 1 |
<msk>>>Cc1ccc2c(Nc3ccccc3Sc3ccc(O)cc3)cc(C)nc2n1 | [
"CC(C)OB(OC(C)C)OC(C)C.Cc1ccc2c(Nc3ccccc3Sc3ccc(Br)cc3)cc(C)nc2n1>>Cc1ccc2c(Nc3ccccc3Sc3ccc(O)cc3)cc(C)nc2n1",
"Cc1ccc2c(Nc3ccccc3Sc3ccc(I)cc3)cc(C)nc2n1.[OH-]>>Cc1ccc2c(Nc3ccccc3Sc3ccc(O)cc3)cc(C)nc2n1",
"CCOc1ccc(Sc2ccccc2Nc2cc(C)nc3nc(C)ccc23)cc1>>Cc1ccc2c(Nc3ccccc3Sc3ccc(O)cc3)cc(C)nc2n1",
"CS(=O)(=O)CCO.... | [
12640,
12648,
12559,
12574,
12565,
3487
] | [
0.3866824507713318,
0.2042219042778015,
0.17069430649280548,
0.1339160054922104,
0.10281138867139816,
0.0016739499988034368
] | 1 |
<msk>>>Nc1cc2cc3c(Nc4ccc(Cl)cc4N)ccnc3nc2cc1N | [
"Cl.Nc1ccc(Nc2ccnc3nc4cc(N)c(N)cc4cc23)c(N)c1>>Nc1cc2cc3c(Nc4ccc(Cl)cc4N)ccnc3nc2cc1N",
"Cl.Nc1cc2cc3c(Nc4ccccc4N)ccnc3nc2cc1N>>Nc1cc2cc3c(Nc4ccc(Cl)cc4N)ccnc3nc2cc1N",
"Nc1cc2cc3c(Nc4ccccc4N)ccnc3nc2cc1N.[Cl-]>>Nc1cc2cc3c(Nc4ccc(Cl)cc4N)ccnc3nc2cc1N",
"ClCl.Nc1cc2cc3c(Nc4ccccc4N)ccnc3nc2cc1N>>Nc1cc2cc3c(Nc4c... | [
11147,
11125,
11123,
11121,
11557,
11118,
13099,
11119
] | [
0.35583189129829407,
0.3120083808898926,
0.21522212028503418,
0.043299123644828796,
0.0394786112010479,
0.022923065349459648,
0.008689789101481438,
0.0025470072869211435
] | -1 |
<msk>>>O=C(O)CC1CCC(c2ccc(-c3csc(Nc4cccc(Cl)c4)n3)cc2)CC1 | [
"O=C(O)CC1CCC(c2ccc(-c3csc(Nc4ccccc4)n3)cc2)CC1.[Cl-]>>O=C(O)CC1CCC(c2ccc(-c3csc(Nc4cccc(Cl)c4)n3)cc2)CC1",
"Cl.O=C(O)CC1CCC(c2ccc(-c3csc(Nc4ccccc4)n3)cc2)CC1>>O=C(O)CC1CCC(c2ccc(-c3csc(Nc4cccc(Cl)c4)n3)cc2)CC1",
"Cl.Nc1cccc(Nc2nc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)cs2)c1>>O=C(O)CC1CCC(c2ccc(-c3csc(Nc4cccc(Cl)c4)n3)c... | [
11123,
11125,
11147,
13099,
12824,
11121
] | [
0.2935371696949005,
0.26820656657218933,
0.1713794469833374,
0.1428162008523941,
0.08084958046674728,
0.04321105405688286
] | 1 |
<msk>>>OCCCC[Sn](CCCCCl)(CCCCCl)c1cc2ccccc2[nH]1 | [
"CCOCCCC[Sn](CCCCCl)(CCCCCl)c1cc2ccccc2[nH]1>>OCCCC[Sn](CCCCCl)(CCCCCl)c1cc2ccccc2[nH]1",
"Cl.OCCCC[Sn](CCCCO)(CCCCCl)c1cc2ccccc2[nH]1>>OCCCC[Sn](CCCCCl)(CCCCCl)c1cc2ccccc2[nH]1",
"CC(=O)OCCCC[Sn](CCCCCl)(CCCCCl)c1cc2ccccc2[nH]1>>OCCCC[Sn](CCCCCl)(CCCCCl)c1cc2ccccc2[nH]1",
"C=CCCC[Sn](CCCCCl)(CCCCCl)c1cc2cccc... | [
8355,
7765,
8351,
7927,
8356,
8369,
8706,
8691,
8346,
8374,
8360,
8363,
8018,
8352
] | [
0.4946417808532715,
0.15592817962169647,
0.08080673217773438,
0.06237127259373665,
0.04602469503879547,
0.04110964015126228,
0.028350578621029854,
0.025515520945191383,
0.014887208119034767,
0.01458729151636362,
0.013652130961418152,
0.010968492366373539,
0.00867527723312378,
0.00248120119... | -1 |
<msk>>>O=c1c2cc(Cl)ccc2ccc2ncc(Cl)cc12 | [
"Cl.O=c1c2cc(Cl)ccc2ccc2ncccc12.O=c1c2ccccc2ccc2ncc(Cl)cc12>>O=c1c2cc(Cl)ccc2ccc2ncc(Cl)cc12",
"O=c1c2cc(Cl)ccc2ccc2ncccc12.O=c1c2ccccc2ccc2ncc(Cl)cc12.[Cl-]>>O=c1c2cc(Cl)ccc2ccc2ncc(Cl)cc12",
"ClCl.O=c1c2cc(Cl)ccc2ccc2ncccc12.O=c1c2ccccc2ccc2ncc(Cl)cc12>>O=c1c2cc(Cl)ccc2ccc2ncc(Cl)cc12",
"ClCCl.O=c1c2cc(Cl)c... | [
11125,
11123,
11121,
11119,
11147,
11118
] | [
0.5185064077377319,
0.2538800835609436,
0.20014885067939758,
0.02417905628681183,
0.0026139519177377224,
0.0006716404459439218
] | 1 |
<msk>>>O=C(O)[C@@H]1C[C@H](c2ccc3c(c2)CN[C@H](C(=O)N[C@@H]2CCCc4ccccc42)C3)CN1 | [
"CCOC(=O)[C@@H]1C[C@H](c2ccc3c(c2)CN[C@H](C(=O)N[C@@H]2CCCc4ccccc42)C3)CN1>>O=C(O)[C@@H]1C[C@H](c2ccc3c(c2)CN[C@H](C(=O)N[C@@H]2CCCc4ccccc42)C3)CN1",
"O=C(O)[C@@H]1C[C@H](c2ccc3c(c2)CN[C@H](C(=O)N[C@@H]2C=CCc4ccccc42)C3)CN1>>O=C(O)[C@@H]1C[C@H](c2ccc3c(c2)CN[C@H](C(=O)N[C@@H]2CCCc4ccccc42)C3)CN1",
"N[C@@H]1CCCc... | [
8355,
7092,
9249,
8363,
8360,
8366,
8346,
8361,
7037,
8369,
8373,
8352,
8368,
8262,
8374,
8351,
8266,
8279,
7965,
8258
] | [
0.40017756819725037,
0.3165976107120514,
0.13632400333881378,
0.02064400166273117,
0.020424172282218933,
0.019457977265119553,
0.018679657950997353,
0.010898776352405548,
0.008376811631023884,
0.007487729657441378,
0.006130561698228121,
0.005448233801871538,
0.004828185308724642,
0.0046119... | -1 |
<msk>>>CC(=O)OC1CC2(C=O)CC(=NO)C(C)(C)C12 | [
"CC(=O)OC1CC2(C=O)CC(=NO)C(C)(C#N)C12.CC1(C)C(=NO)CC2(C=O)CC(OC(=O)C#N)C21>>CC(=O)OC1CC2(C=O)CC(=NO)C(C)(C)C12",
"CC1(C)C(=NO)CC2(C=O)CC(OC(=O)CCl)C21>>CC(=O)OC1CC2(C=O)CC(=NO)C(C)(C)C12",
"CC(=O)OC1CC2(C=O)CC(=NO)C(C)(c3ccccc3)C12.CC1(C)C(=NO)CC2(C=O)CC(OC(=O)c3ccccc3)C21>>CC(=O)OC1CC2(C=O)CC(=NO)C(C)(C)C12",
... | [
8029,
6017,
7119,
7544,
9313,
9315,
9317,
5726,
8056,
10945,
8025,
8027,
7733,
8019,
8028,
8030,
8023,
8022,
8021,
8024
] | [
0.10955119878053665,
0.08216340094804764,
0.07190820574760437,
0.06162897124886513,
0.06162897124886513,
0.06162897124886513,
0.06162897124886513,
0.05663202702999115,
0.05663202702999115,
0.05663202702999115,
0.054775599390268326,
0.054775599390268326,
0.027387799695134163,
0.027387799695... | -1 |
<msk>>>CC[Si](CC)(CC)OCC(CBr)C(CBr)N(C)C(=O)OC | [
"CCN(CC)CC.CC[Si](CC)(CC)OCC(CBr)C(CBr)N(C)C(=O)O>>CC[Si](CC)(CC)OCC(CBr)C(CBr)N(C)C(=O)OC",
"CC[Si](CC)(CC)OCC(CBr)C(CBr)N(C)C(=O)Cl.CO>>CC[Si](CC)(CC)OCC(CBr)C(CBr)N(C)C(=O)OC",
"CC[Si](CC)(CC#N)OCC(CBr)C(CBr)N(C)C(=O)OC>>CC[Si](CC)(CC)OCC(CBr)C(CBr)N(C)C(=O)OC",
"CC[Si](CC)(CCCl)OCC(CBr)C(CBr)N(C)C(=O)OC>>... | [
8325,
1166,
8029,
8027,
6923,
8030,
8333,
8025,
5865,
8028,
8019
] | [
0.339200884103775,
0.3308461904525757,
0.14444014430046082,
0.05525032803416252,
0.0505945198237896,
0.03393948823213577,
0.013367523439228535,
0.01105006504803896,
0.009471484459936619,
0.007103613577783108,
0.004735742229968309
] | -1 |
<msk>>>Cc1cc(N)c(C(C)(C(=O)O)c2nc3ccccc3o2)c2c1NCC2 | [
"CC(C(=O)O)(c1nc2ccccc2o1)c1c(N)ccc2c1CCN2.CO>>Cc1cc(N)c(C(C)(C(=O)O)c2nc3ccccc3o2)c2c1NCC2",
"COc1ccc(COC(=O)C(C)(c2nc3ccccc3o2)c2c(N)cc(C)c3c2CCN3)cc1>>Cc1cc(N)c(C(C)(C(=O)O)c2nc3ccccc3o2)c2c1NCC2",
"Cc1cc(N)c(C(C)(C(=O)O)c2nc3c(Br)cccc3o2)c2c1NCC2>>Cc1cc(N)c(C(C)(C(=O)O)c2nc3ccccc3o2)c2c1NCC2",
"Cc1cc(N)c(... | [
10918,
8360,
4199,
4907,
4202,
8368,
7300,
4204,
4201,
11557,
11623,
8358,
8361,
8355,
11628,
11540,
8363,
11631,
4203,
8374
] | [
0.6004566550254822,
0.19506488740444183,
0.021740179508924484,
0.021740179508924484,
0.019669687375426292,
0.019369743764400482,
0.018750295042991638,
0.017022281885147095,
0.01217761542648077,
0.010917394421994686,
0.01070332806557417,
0.008716384880244732,
0.007378387730568647,
0.0070091... | -1 |
<msk>>>CCNc1ccc(C#CC(=O)CC2(ON)CCN(C(=O)N3CCCC3)C2)cc1 | [
"CCCCCCNc1ccc(C#CC(=O)CC2(ON)CCN(C(=O)N3CCCC3)C2)cc1>>CCNc1ccc(C#CC(=O)CC2(ON)CCN(C(=O)N3CCCC3)C2)cc1",
"NOC1(CC(=O)C#Cc2ccc(NCCO)cc2)CCN(C(=O)N2CCCC2)C1>>CCNc1ccc(C#CC(=O)CC2(ON)CCN(C(=O)N3CCCC3)C2)cc1",
"CCN.NOC1(CC(=O)C#Cc2ccc(Cl)cc2)CCN(C(=O)N2CCCC2)C1>>CCNc1ccc(C#CC(=O)CC2(ON)CCN(C(=O)N3CCCC3)C2)cc1",
"B... | [
8021,
8030,
9306,
9607,
8025,
8019,
8027,
8023,
8029,
8022,
7119
] | [
0.4085022211074829,
0.22707366943359375,
0.17553141713142395,
0.08781532198190689,
0.04165256768465042,
0.017467206344008446,
0.01477994304150343,
0.012995862402021885,
0.007389971520751715,
0.005027940031141043,
0.0017638896824792027
] | -1 |
<msk>>>FC(F)(c1cc2c(Br)ccnc2cc1Br)c1noc2ncc(Cl)c(Cl)c12 | [
"FC(F)(c1c(Br)cc2nccc(Br)c2c1Br)c1noc2ncc(Cl)c(Cl)c12>>FC(F)(c1cc2c(Br)ccnc2cc1Br)c1noc2ncc(Cl)c(Cl)c12",
"FC(F)(c1cc2cccnc2cc1Br)c1noc2ncc(Cl)c(Cl)c12.FC(F)(c1ccc2nccc(Br)c2c1)c1noc2ncc(Cl)c(Cl)c12.[O-][Br+2]([O-])[O-]>>FC(F)(c1cc2c(Br)ccnc2cc1Br)c1noc2ncc(Cl)c(Cl)c12",
"Cl.Nc1c(Cl)cnc2onc(C(F)(F)c3cc4c(Br)ccn... | [
4907,
6887,
11147,
6930,
11118,
12962,
6885,
11121,
4199,
6884,
6880,
11123,
6882,
11125,
6929,
3074,
12963,
12972,
2583,
6879
] | [
0.160928875207901,
0.12459135800600052,
0.11544942855834961,
0.08828485757112503,
0.06921742111444473,
0.06896951794624329,
0.06229567900300026,
0.06229567900300026,
0.052548203617334366,
0.04153045266866684,
0.034608710557222366,
0.027686968445777893,
0.02076522633433342,
0.01384348422288... | -1 |
<msk>>>NCc1nccnc1N1CCN2[C@@H](CCC[C@@H]2C=O)C1 | [
"CC(=O)NCc1nccnc1N1CCN2[C@@H](CCC[C@@H]2C=O)C1>>NCc1nccnc1N1CCN2[C@@H](CCC[C@@H]2C=O)C1",
"O=C[C@H]1CCC[C@H]2CN(c3nccnc3CNCc3ccccc3)CCN21>>NCc1nccnc1N1CCN2[C@@H](CCC[C@@H]2C=O)C1",
"COC(=O)NCc1nccnc1N1CCN2[C@@H](CCC[C@@H]2C=O)C1>>NCc1nccnc1N1CCN2[C@@H](CCC[C@@H]2C=O)C1",
"NCc1nccnc1N1CCN2[C@@H](C=CC[C@@H]2C=O... | [
8215,
7232,
8218,
7092,
8228,
7101,
3074,
2866,
7734,
9062
] | [
0.7441701889038086,
0.1356258988380432,
0.04684007540345192,
0.028544094413518906,
0.02483106218278408,
0.007136023603379726,
0.005176575388759375,
0.004281613975763321,
0.0017255251295864582,
0.0016689614858478308
] | -1 |
<msk>>>CC(O)(CCl)[C@H](O)[C@@H](N)c1cc(C#N)ccc1Cl | [
"CC(O)(CCl)[C@H](O)[C@@H](N)c1cc(F)ccc1Cl.[C-]#N>>CC(O)(CCl)[C@H](O)[C@@H](N)c1cc(C#N)ccc1Cl",
"CC(O)(CCl)[C@H](O)[C@@H](N)c1cc(C#N)ccc1N.Cl>>CC(O)(CCl)[C@H](O)[C@@H](N)c1cc(C#N)ccc1Cl",
"CC(O)(CCl)[C@H](O)[C@@H](N)c1cccc(C#N)c1.ClCl>>CC(O)(CCl)[C@H](O)[C@@H](N)c1cc(C#N)ccc1Cl",
"CC(O)(CCl)[C@H](O)[C@@H](N)c1... | [
11357,
11147,
11121,
12963,
7119,
8025,
8027,
8023
] | [
0.8094029426574707,
0.13824929296970367,
0.030447760596871376,
0.005969526711851358,
0.005224443040788174,
0.004775621462613344,
0.004775621462613344,
0.0011547685135155916
] | 1 |
<msk>>>NCCC(=CCBr)c1ccc(Cl)cc1 | [
"Cl.NCCC(=CCBr)c1ccccc1>>NCCC(=CCBr)c1ccc(Cl)cc1",
"ClCl.NCCC(=CCBr)c1ccccc1>>NCCC(=CCBr)c1ccc(Cl)cc1",
"ClC(Cl)(Cl)C(Cl)(Cl)Cl.NCCC(=CCBr)c1ccccc1>>NCCC(=CCBr)c1ccc(Cl)cc1",
"NCCC(=CCBr)c1ccccc1.[Cl-]>>NCCC(=CCBr)c1ccc(Cl)cc1"
] | [
11125,
11121,
11118,
11123
] | [
0.4230145812034607,
0.2609400451183319,
0.16207455098628998,
0.15397082269191742
] | 1 |
<msk>>>BrCC=C(CCBr)c1ccccc1 | [
"CC(=CCBr)CCBr.OCc1ccccc1>>BrCC=C(CCBr)c1ccccc1",
"Cl[Mg]c1ccccc1.N#CC(=CCBr)CCBr>>BrCC=C(CCBr)c1ccccc1"
] | [
9944,
10091
] | [
0.7046310901641846,
0.29536890983581543
] | 1 |
<msk>>>O=C1CCCC2=C1N(c1ccccc1)C1=C(CCCC1=O)N2CCO | [
"Brc1ccccc1.O=C1CCCC2=C1NC1=C(CCCC1=O)N2CCO>>O=C1CCCC2=C1N(c1ccccc1)C1=C(CCCC1=O)N2CCO",
"CCN1C2=C(C(=O)CCC2)N(c2ccccc2)C2=C1CCCC2=O.OCCO>>O=C1CCCC2=C1N(c1ccccc1)C1=C(CCCC1=O)N2CCO",
"C=COCCN1C2=C(C(=O)CCC2)N(c2ccccc2)C2=C1CCCC2=O>>O=C1CCCC2=C1N(c1ccccc1)C1=C(CCCC1=O)N2CCO",
"C=CCN1C2=C(C(=O)CCC2)N(c2ccccc2)C... | [
9859,
8018,
8369,
8706,
8363,
8360,
8368,
8361,
8371,
8373,
8355,
8352,
7927,
8374,
8366,
8351,
8346,
8349,
8356
] | [
0.5582708716392517,
0.2779391407966614,
0.054403115063905716,
0.033230409026145935,
0.020088186487555504,
0.018463842570781708,
0.011275661177933216,
0.006363203749060631,
0.004761281423270702,
0.0031816018745303154,
0.0023315621074289083,
0.00218120776116848,
0.0016615204513072968,
0.0015... | -1 |
<msk>>>Nc1cnc2nc3cc(O)ccc3cc2c1Nc1ccccc1Cl | [
"Nc1cnc2nc3cc(I)ccc3cc2c1Nc1ccccc1Cl.[OH-]>>Nc1cnc2nc3cc(O)ccc3cc2c1Nc1ccccc1Cl",
"Nc1c(Cl)nc2nc3cc(O)ccc3cc2c1Nc1ccccc1Cl>>Nc1cnc2nc3cc(O)ccc3cc2c1Nc1ccccc1Cl",
"CC(C)OB(OC(C)C)OC(C)C.Nc1cnc2nc3cc(Br)ccc3cc2c1Nc1ccccc1Cl>>Nc1cnc2nc3cc(O)ccc3cc2c1Nc1ccccc1Cl",
"O=[N+]([O-])O.Oc1ccc2cc3c(Nc4ccccc4Cl)ccnc3nc2c1... | [
12648,
3075,
12640,
11557,
11125,
11123,
12574,
13099,
11147,
12559,
12608,
11121,
12577,
12565,
11118,
12645,
12650,
12564
] | [
0.37710461020469666,
0.1436557173728943,
0.14325761795043945,
0.10753098875284195,
0.06666921824216843,
0.051614876836538315,
0.046348050236701965,
0.01931168884038925,
0.012640377506613731,
0.006898058578372002,
0.005005012731999159,
0.004301239736378193,
0.004301239736378193,
0.004075339... | -1 |
<msk>>>NCCN1C2(CC2)CC2(CC13CC3)OCCCO2 | [
"CC(=O)NCCN1C2(CC2)CC2(CC13CC3)OCCCO2>>NCCN1C2(CC2)CC2(CC13CC3)OCCCO2",
"CCN(CC)CC.OCCN1C2(CC2)CC2(CC13CC3)OCCCO2>>NCCN1C2(CC2)CC2(CC13CC3)OCCCO2",
"O=C(NCCN1C2(CC2)CC2(CC13CC3)OCCCO2)C(F)(F)F>>NCCN1C2(CC2)CC2(CC13CC3)OCCCO2",
"c1ccc(CNCCN2C3(CC3)CC3(CC24CC4)OCCCO3)cc1>>NCCN1C2(CC2)CC2(CC13CC3)OCCCO2"
] | [
8215,
8699,
8228,
7232
] | [
0.40212512016296387,
0.3913913667201996,
0.10418597608804703,
0.10229752957820892
] | -1 |
<msk>>>CC(C)(C)OC(=O)C[C@@H]1COc2ccccc21 | [
"CC(C)(C)O.O=C(Br)C[C@@H]1COc2ccccc21>>CC(C)(C)OC(=O)C[C@@H]1COc2ccccc21",
"CC1(OC(=O)C[C@@H]2COc3ccccc32)CC1>>CC(C)(C)OC(=O)C[C@@H]1COc2ccccc21"
] | [
7542,
10945
] | [
0.9967153072357178,
0.003284706734120846
] | 1 |
<msk>>>CN1CCN(CCOC(N)=O)CC1 | [
"CN.CN(CCBr)CCBr.CN(CCN)CCBr.NC(=O)OCCBr.NC(=O)OCCN(CCBr)CCBr.NCCOC(N)=O>>CN1CCN(CCOC(N)=O)CC1",
"CN.CN(CCBr)CCBr.CN(CCN)CCBr.NC(=O)OCCBr.NC(=O)OCCN(CCBr)CCBr.NCCOC(N)=O>>CN1CCN(CCOC(N)=O)CC1"
] | [
9607,
7834
] | [
0.9573934674263,
0.04260651767253876
] | 1 |
<msk>>>O=Cc1cc2ncc(Br)cc2s1 | [
"BrBr.O=Cc1cc2ncccc2s1>>O=Cc1cc2ncc(Br)cc2s1",
"NC(=O)CCC(=O)NBr.O=Cc1cc2ncccc2s1>>O=Cc1cc2ncc(Br)cc2s1",
"O=Cc1cc2ncccc2s1.[O-][Br+2]([O-])[O-]>>O=Cc1cc2ncc(Br)cc2s1"
] | [
6881,
6883,
6887
] | [
0.5200400948524475,
0.4348697364330292,
0.04509017989039421
] | 1 |
<msk>>>COCN(C(=O)OC)c1ccccc1 | [
"COCN(C(=O)OC)c1c(Cl)cc(Cl)cc1Cl>>COCN(C(=O)OC)c1ccccc1",
"CO.COCN(C(=O)Cl)c1ccccc1>>COCN(C(=O)OC)c1ccccc1",
"CCN(CC)CC.COC(=O)N(CO)c1ccccc1.COCN(C(=O)O)c1ccccc1>>COCN(C(=O)OC)c1ccccc1"
] | [
12824,
1166,
8325
] | [
0.5092554688453674,
0.4835629165172577,
0.0071816276758909225
] | 1 |
End of preview. Expand in Data Studio
This is the MCTS policy and value training set collected from rolloing out the RetrosynthesisZero software used to train ChemBart and traditional template-based neural networks in the paper ChemBART (arXiv:2601.02915)
Field template_index_for_template_based_NN is the corresponding template index
of each precursor in the field precursor_candidates
in traditional template-based nueral networks.
Field policy is the corresponding probability
of each precursor in the field precursor_candidates.
Field value is the final state of
whether the RetrosynthesisZero rollout has solved the product molecule
-- +1 for success and -1 for failure.
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