smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=CC=C(CC2CN2)S1 | Cc1ccc(CC2CN2)s1 | false | CC1CCC(CC2CC2)C1 | c1csc(CC2CN2)c1 | 153.25 | 44.5507 | 1.57082 | 2 | 1 | 21 | 21.94 |
ClC1=CSC=C1CC1CO1 | Clc1cscc1CC1CO1 | false | CC1CCCC1CC1CC1 | c1cc(CC2CO2)cs1 | 174.652 | 42.773 | 2.3428 | 2 | 0 | 17 | 12.53 |
CNC1=CC=C(S1)C(C)N | CNc1ccc(C(C)N)s1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 156.254 | 46.4681 | 1.8095 | 3 | 2 | 22 | 38.05 |
CC1NC(=S)N2C(C=C)C12 | C=CC1C2C(C)NC(=S)N12 | false | CCC1C2C(C)CC(C)C12 | S=C1NCC2CN12 | 154.238 | 44.8077 | 0.5018 | 1 | 1 | 20 | 15.04 |
CC1=CC2=CSN=C2OC1 | CC1=Cc2csnc2OC1 | false | CC1CCC2CCCC2C1 | C1=Cc2csnc2OC1 | 153.206 | 41.26 | 1.9388 | 3 | 0 | 17 | 22.12 |
S=C1NOCCC2CC2N1 | S=C1NOCCC2CC2N1 | true | CC1CCCCC2CC2C1 | S=C1NOCCC2CC2N1 | 158.226 | 41.3334 | 0.1743 | 2 | 2 | 20 | 33.29 |
C=CC(=N)N1CCNC1=S | C=CC(=N)N1CCNC1=S | true | CCC(C)C1CCCC1C | S=C1NCCN1 | 155.226 | 45.2304 | 0.33977 | 2 | 2 | 19 | 39.12 |
CC(=C)C(=C)C1=CC=CS1 | C=C(C)C(=C)c1cccs1 | false | CC(C)C(C)C1CCCC1 | c1ccsc1 | 150.246 | 48.167 | 3.3374 | 1 | 0 | 20 | 0 |
NC1C2NC(=S)N(C=C)C12 | C=CN1C(=S)NC2C(N)C21 | false | CCC1C(C)CC2C(C)C12 | S=C1NC2CC2N1 | 155.226 | 43.3211 | -0.6019 | 2 | 2 | 19 | 41.29 |
CN(C)N=C1SNC(O)=C1 | CN(C)N=c1cc(O)[nH]s1 | false | CC(C)CC1CCC(C)C1 | N=c1cc[nH]s1 | 159.214 | 39.5845 | 0.1591 | 4 | 2 | 19 | 51.62 |
NS(=O)(=O)CC(CO)C#C | C#CC(CO)CS(N)(=O)=O | false | CCC(CC)CC(C)(C)C | 163.198 | 37.383 | -1.4834 | 3 | 2 | 19 | 80.39 | |
CCC1CC2=C(O1)SC=C2 | CCC1Cc2ccsc2O1 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)OCC2 | 154.234 | 42.73 | 2.4616 | 2 | 0 | 20 | 9.23 |
CCC1(CCS1(=O)=O)C=C | C=CC1(CC)CCS1(=O)=O | false | CCC1(CC)CCC1(C)C | O=S1(=O)CCC1 | 160.238 | 41.6228 | 1.1397 | 2 | 0 | 22 | 34.14 |
O=C1C2NS(=O)(=O)C1C=C2 | O=C1C2C=CC1S(=O)(=O)N2 | false | CC1C2CCC1C(C)(C)C2 | O=C1C2C=CC1S(=O)(=O)N2 | 159.166 | 33.7785 | -1.2045 | 3 | 1 | 15 | 63.24 |
CNCCCOS(N)(=O)=O | CNCCCOS(N)(=O)=O | true | CCCCCCC(C)(C)C | 168.218 | 37.6029 | -1.184 | 4 | 2 | 22 | 81.42 | |
CC1(CO1)C1CN1C(N)=S | CC1(C2CN2C(N)=S)CO1 | false | CC(C)C1CC1C1(C)CC1 | C1NC1C1CO1 | 158.226 | 41.6364 | -0.2969 | 2 | 1 | 20 | 41.56 |
ClC1=C2C=CN=CN2N=C1 | Clc1cnn2cnccc12 | false | CC1CCC2CCCCC12 | c1cc2ccnn2cn1 | 153.572 | 37.997 | 1.3827 | 3 | 0 | 14 | 30.19 |
O=S1(=O)CC2CN2N=CO1 | O=S1(=O)CC2CN2N=CO1 | true | CC1(C)CCCC2CC2C1 | O=S1(=O)CC2CN2N=CO1 | 162.17 | 33.8578 | -1.0261 | 5 | 0 | 16 | 58.74 |
CN1CCCCCS1(=O)=O | CN1CCCCCS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CCCCCN1 | 163.242 | 40.2678 | 0.4319 | 2 | 0 | 23 | 37.38 |
CCN(N)S(=O)(=O)C=CC | CC=CS(=O)(=O)N(N)CC | false | CCCC(C)(C)C(C)CC | 164.23 | 40.3012 | 0.0454 | 3 | 1 | 22 | 63.4 | |
NN1C=C(O)C(Cl)=CC1=N | N=c1cc(Cl)c(O)cn1N | false | CC1CC(C)C(C)CC1C | N=c1cccc[nH]1 | 159.576 | 37.1119 | 0.04037 | 4 | 3 | 16 | 75.03 |
CC1=C(C)C=C(CCO)S1 | Cc1cc(CCO)sc1C | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 156.25 | 44.5828 | 1.89974 | 2 | 1 | 22 | 20.23 |
CCNC(C)CNC(N)=S | CCNC(C)CNC(N)=S | true | CCCC(C)CCC(C)C | 161.274 | 47.9268 | -0.1824 | 2 | 3 | 25 | 50.08 | |
COC1=CSC(N)=C1OC | COc1csc(N)c1OC | false | CCC1CCC(C)C1CC | c1ccsc1 | 159.21 | 41.8354 | 1.3475 | 4 | 1 | 19 | 44.48 |
CC1=CN(NCC1)C(N)=S | CC1=CN(C(N)=S)NCC1 | false | CC1CCCC(C(C)C)C1 | C1=CNNCC1 | 157.242 | 45.0011 | 0.3441 | 2 | 2 | 21 | 41.29 |
COC(=C)S(=O)(=O)N(C)N | C=C(OC)S(=O)(=O)N(C)N | false | CCC(C)C(C)(C)C(C)C | 166.202 | 37.0192 | -0.7607 | 4 | 1 | 20 | 72.63 | |
NN=CC1=C(CO)C=NS1 | NN=Cc1sncc1CO | false | CCCC1CCCC1CC | c1cnsc1 | 157.198 | 39.8182 | -0.072 | 5 | 2 | 17 | 71.5 |
CCC1(C)CN(O)S1(=O)=O | CCC1(C)CN(O)S1(=O)=O | true | CCC1(C)CC(C)C1(C)C | O=S1(=O)CCN1 | 165.214 | 36.1083 | 0.1897 | 3 | 1 | 21 | 57.61 |
ONC1=NSC2=C1C=CN2 | ONc1nsc2[nH]ccc12 | false | CCC1CCC2CCCC12 | c1cc2cnsc2[nH]1 | 155.182 | 39.3799 | 1.4255 | 4 | 3 | 15 | 60.94 |
OCCCN1C=CC(Cl)=C1 | OCCCn1ccc(Cl)c1 | false | CCCCC1CCC(C)C1 | c1cc[nH]c1 | 159.616 | 41.1448 | 1.5239 | 2 | 1 | 20 | 25.16 |
CC1=NSC(C(N)=N)=C1Cl | Cc1nsc(C(=N)N)c1Cl | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 175.644 | 42.8771 | 1.38899 | 3 | 2 | 16 | 62.76 |
CC#CCOC1=CSN=N1 | CC#CCOc1csnn1 | false | CCCCCC1CCCC1 | c1csnn1 | 154.194 | 38.854 | 0.9402 | 4 | 0 | 16 | 35.01 |
CN(O)C1=CC(Cl)=CN=N1 | CN(O)c1cc(Cl)cnn1 | false | CC1CCCC(C(C)C)C1 | c1ccnnc1 | 159.576 | 37.2315 | 0.9554 | 4 | 1 | 16 | 49.25 |
ON=CC1=CSC(=N1)C#C | C#Cc1nc(C=NO)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 152.178 | 39.4295 | 0.9325 | 4 | 1 | 14 | 45.48 |
CC1=CC=C(Cl)C(C)=C1N | Cc1ccc(Cl)c(C)c1N | false | CC1CCC(C)C(C)C1C | c1ccccc1 | 155.628 | 45.3384 | 2.53904 | 1 | 1 | 20 | 26.02 |
CC1=CC2CC2NC(=S)N1 | CC1=CC2CC2NC(=S)N1 | true | CC1CC(C)CC2CC2C1 | S=C1NC=CC2CC2N1 | 154.238 | 44.5214 | 0.7564 | 1 | 2 | 20 | 24.06 |
CC1=CC(C=NN)=C(N)S1 | Cc1cc(C=NN)c(N)s1 | false | CCCC1CC(C)CC1C | c1ccsc1 | 155.226 | 45.2498 | 0.93132 | 4 | 2 | 19 | 64.4 |
CC1=CN(C=N)S(=O)(=O)C1 | CC1=CN(C=N)S(=O)(=O)C1 | true | CCC1CC(C)CC1(C)C | O=S1(=O)CC=CN1 | 160.198 | 38.1665 | 0.14267 | 3 | 1 | 18 | 61.23 |
O=C1CC2N1N=CS2(=O)=O | O=C1CC2N1N=CS2(=O)=O | true | CC1CC2C1CCC2(C)C | O=C1CC2N1N=CS2(=O)=O | 160.154 | 32.6628 | -1.0835 | 4 | 0 | 14 | 66.81 |
CC1=C2CNC(=S)N2C=N1 | Cc1ncn2c1CNC2=S | false | CC1CCC2C(C)CCC12 | S=C1NCc2cncn21 | 153.21 | 41.7997 | 0.42772 | 3 | 1 | 17 | 29.85 |
CC#CC1(O)CNS1(=O)=O | CC#CC1(O)CNS1(=O)=O | true | CCCC1(C)CCC1(C)C | O=S1(=O)CCN1 | 161.182 | 35.3223 | -1.3687 | 3 | 2 | 17 | 66.4 |
N1C2C=CC1C1=NSC=C21 | C1=CC2NC1c1csnc12 | false | C1CC2C3CCC(C3)C2C1 | C1=CC2NC1c1csnc12 | 150.206 | 39.8717 | 1.3983 | 3 | 1 | 16 | 24.92 |
COCCOC1=CSC=C1 | COCCOc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 158.222 | 41.69 | 1.7733 | 3 | 0 | 20 | 18.46 |
O=CCC#CC1=CC=NS1 | O=CCC#Cc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 151.19 | 39.673 | 1.0836 | 3 | 0 | 15 | 29.96 |
CS(=O)(=O)C1COC=NN1 | CS(=O)(=O)C1COC=NN1 | true | CC(C)(C)C1CCCCC1 | C1=NNCCO1 | 164.186 | 36.2115 | -1.0798 | 5 | 1 | 18 | 67.76 |
O=CCCCC1=CN=NS1 | O=CCCCc1cnns1 | false | CCCCCC1CCCC1 | c1csnn1 | 156.21 | 38.911 | 1.0597 | 4 | 0 | 18 | 42.85 |
CC1CNC(=S)N(N1)C=C | C=CN1NC(C)CNC1=S | false | CCC1CC(C)CCC1C | S=C1NCCNN1 | 157.242 | 45.2344 | 0.2131 | 2 | 2 | 21 | 27.3 |
OCCC1=C(SN=N1)C=C | C=Cc1snnc1CCO | false | CCCC1CCCC1CC | c1csnn1 | 156.21 | 40.7898 | 0.7159 | 4 | 1 | 18 | 46.01 |
CNC(=NC)C1=NC=CS1 | CN=C(NC)c1nccs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 155.226 | 43.6347 | 0.7389 | 3 | 1 | 19 | 37.28 |
C=CC=CC1=NSC(=O)S1 | C=CC=Cc1nsc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1scns1 | 171.246 | 45.492 | 1.764 | 4 | 0 | 15 | 29.96 |
NC(=S)NC1=CC(=C)CC1 | C=C1C=C(NC(N)=S)CC1 | false | CC(C)CC1CCC(C)C1 | C=C1C=CCC1 | 154.238 | 46.3781 | 1.0535 | 1 | 2 | 20 | 38.05 |
CONS(=O)(=O)CCC=C | C=CCCS(=O)(=O)NOC | false | CCCCC(C)(C)CCC | 165.214 | 38.7455 | 0.0433 | 3 | 1 | 21 | 55.4 | |
NCC(=C)N1CCNC1=S | C=C(CN)N1CCNC1=S | false | CCC(C)C1CCCC1C | S=C1NCCN1 | 157.242 | 45.5011 | -0.3511 | 2 | 2 | 21 | 41.29 |
NCC1=CCC2=CSC=C12 | NCC1=CCc2cscc21 | false | CCC1CCC2CCCC12 | C1=Cc2cscc2C1 | 151.234 | 45.0544 | 1.6463 | 2 | 1 | 19 | 26.02 |
CCC1=CN=C(S1)C(C)C | CCc1cnc(C(C)C)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 155.266 | 45.581 | 2.8289 | 2 | 0 | 23 | 12.89 |
C=CC=CC1CS(=O)(=O)C1 | C=CC=CC1CS(=O)(=O)C1 | true | CCCCC1CC(C)(C)C1 | O=S1(=O)CCC1 | 158.222 | 41.4808 | 0.7732 | 2 | 0 | 20 | 34.14 |
CC=C1CC(=C)S(=O)(=O)N1 | C=C1CC(=CC)NS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | C=C1CC(=C)S(=O)(=O)N1 | 159.21 | 39.5695 | 0.727 | 2 | 1 | 19 | 46.17 |
CC1=CN(N)C(=S)NC1=C | C=C1NC(=S)N(N)C=C1C | false | CC1CC(C)C(C)CC1C | C=C1C=CNC(=S)N1 | 155.226 | 44.6571 | 0.4677 | 2 | 2 | 19 | 41.29 |
CN1SC(N)=C(C)C1=NO | Cc1c(N)sn(C)c1=NO | false | CCC1C(C)CC(C)C1C | N=c1ccs[nH]1 | 159.214 | 39.7889 | 0.26712 | 5 | 2 | 19 | 63.54 |
CC1(CC1)N1CCNC1=S | CC1(N2CCNC2=S)CC1 | false | CC1CCCC1C1(C)CC1 | S=C1NCCN1C1CC1 | 156.254 | 44.9457 | 0.729 | 1 | 1 | 22 | 15.27 |
NS(=O)(=O)C1CNCC=C1 | NS(=O)(=O)C1C=CCNC1 | false | CC(C)(C)C1CCCCC1 | C1=CCNCC1 | 162.214 | 38.9049 | -1.1971 | 3 | 2 | 20 | 72.19 |
CC=CN(O)C(=S)N1CC1 | CC=CN(O)C(=S)N1CC1 | true | CCCC(C)C(C)C1CC1 | C1CN1 | 158.226 | 42.6105 | 0.8117 | 2 | 1 | 20 | 26.48 |
CC1CC2=C(CO1)SC=C2 | CC1Cc2ccsc2CO1 | false | CC1CCC2CCCC2C1 | c1cc2c(s1)COCC2 | 154.234 | 42.274 | 2.2093 | 2 | 0 | 20 | 9.23 |
CNC(=N)CC1=CC=NS1 | CNC(=N)Cc1ccns1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 155.226 | 42.6044 | 0.88227 | 3 | 2 | 19 | 48.77 |
OCS(=O)(=O)CC=CC=O | O=CC=CCS(=O)(=O)CO | false | CCCCCC(C)(C)CC | 164.182 | 36.0766 | -0.8939 | 4 | 1 | 18 | 71.44 | |
NCC=CC1=CSC(=O)S1 | NCC=Cc1csc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1sccs1 | 173.262 | 46.5544 | 1.1417 | 4 | 1 | 17 | 43.09 |
NS(=O)(=O)C(CO)C1CN1 | NS(=O)(=O)C(CO)C1CN1 | true | CCC(C1CC1)C(C)(C)C | C1CN1 | 166.202 | 35.7717 | -2.3924 | 4 | 3 | 20 | 102.33 |
CS(=O)(=O)COC=NN=C | C=NN=COCS(C)(=O)=O | false | CCCCCCC(C)(C)C | 164.186 | 38.8368 | -0.351 | 5 | 0 | 18 | 68.09 | |
OCC1CCC2=C1SN=C2 | OCC1CCc2cnsc21 | false | CCC1CCC2CCCC12 | c1nsc2c1CCC2 | 155.222 | 40.2618 | 1.1652 | 3 | 1 | 19 | 33.12 |
CCC1=CSC=C1C(C)C | CCc1cscc1C(C)C | false | CCC1CCCC1C(C)C | c1ccsc1 | 154.278 | 47.786 | 3.4339 | 1 | 0 | 24 | 0 |
ClC1=CN(CC2CC2)N=C1 | Clc1cnn(CC2CC2)c1 | false | CC1CCC(CC2CC2)C1 | c1cnn(CC2CC2)c1 | 156.616 | 39.961 | 1.9465 | 2 | 0 | 19 | 17.82 |
CCC1=C(OC(=O)S1)C=C | C=Cc1oc(=O)sc1CC | false | CCC1CC(C)CC1CC | O=c1occs1 | 156.206 | 42.324 | 1.9067 | 3 | 0 | 18 | 30.21 |
CN1CCN(C)C(=S)N1C | CN1CCN(C)N(C)C1=S | false | CC1CCC(C)C(C)C1C | S=C1NCCNN1 | 159.258 | 45.621 | -0.0047 | 2 | 0 | 23 | 9.72 |
O=S1(=O)CC2(C1)CNN=C2 | O=S1(=O)CC2(C=NNC2)C1 | false | CC1(C)CC2(CCCC2)C1 | O=S1(=O)CC2(C=NNC2)C1 | 160.198 | 37.5815 | -1.0098 | 4 | 1 | 18 | 58.53 |
C=CC1=NSC2=C1SC=C2 | C=Cc1nsc2ccsc12 | false | CCC1CCC2CCCC12 | c1cc2sncc2s1 | 167.258 | 47.588 | 3.0008 | 3 | 0 | 15 | 12.89 |
CNC1CC1S(=O)(=O)CO | CNC1CC1S(=O)(=O)CO | true | CCC1CC1C(C)(C)CC | C1CC1 | 165.214 | 37.2583 | -1.2887 | 4 | 2 | 21 | 66.4 |
CS(=O)(=O)N1CCCCO1 | CS(=O)(=O)N1CCCCO1 | true | CC(C)(C)C1CCCCC1 | C1CCONC1 | 165.214 | 36.7358 | -0.0266 | 3 | 0 | 21 | 46.61 |
NC1=CON2N=CC(Cl)=C12 | Nc1con2ncc(Cl)c12 | false | CC1CCC2CCC(C)C12 | c1cc2ccon2n1 | 157.56 | 36.8804 | 1.1629 | 4 | 1 | 14 | 56.46 |
CCS(=O)(=O)C(C)ON=C | C=NOC(C)S(=O)(=O)CC | false | CCCC(C)C(C)(C)CC | 165.214 | 39.5568 | 0.3993 | 4 | 0 | 21 | 55.73 | |
NC(=S)NN=C(C=C)C#N | C=CC(C#N)=NNC(N)=S | false | CCC(CC)CCC(C)C | 154.198 | 43.1661 | -0.11482 | 3 | 2 | 16 | 74.2 | |
C=C1CC2=C(C=CS2)C1=O | C=C1Cc2sccc2C1=O | false | CC1CC2CCCC2C1C | C=C1Cc2sccc2C1=O | 150.202 | 41.4935 | 2.0431 | 2 | 0 | 16 | 17.07 |
CC1OCOC2=CSC=C12 | CC1OCOc2cscc21 | false | CC1CCCC2CCCC12 | c1scc2c1COCO2 | 156.206 | 39.314 | 2.1756 | 3 | 0 | 18 | 18.46 |
CC12CCC1NS(=O)(=O)O2 | CC12CCC1NS(=O)(=O)O2 | true | CC1(C)CC2CCC2(C)C1 | O=S1(=O)NC2CCC2O1 | 163.198 | 34.5675 | -0.2279 | 3 | 1 | 19 | 55.4 |
ClC1=C2COC=CN2N=C1 | Clc1cnn2c1COC=C2 | false | CC1CCC2CCCCC12 | C1=Cn2nccc2CO1 | 156.572 | 37.356 | 1.4949 | 3 | 0 | 15 | 27.05 |
CC1NC(=S)N2C(CN)C12 | CC1NC(=S)N2C(CN)C12 | true | CCC1C2C(C)CC(C)C12 | S=C1NCC2CN12 | 157.242 | 43.6651 | -0.7255 | 2 | 2 | 21 | 41.06 |
CC1CC(N)C2=C1C=NS2 | CC1CC(N)c2sncc21 | false | CC1CC(C)C2CCCC12 | c1nsc2c1CCC2 | 154.238 | 42.0744 | 1.6501 | 3 | 1 | 20 | 38.91 |
CC(C)=CC1=C(Cl)C=CN1 | CC(C)=Cc1[nH]ccc1Cl | false | CC(C)CC1CCCC1C | c1cc[nH]c1 | 155.628 | 45.1277 | 3.0913 | 0 | 1 | 20 | 15.79 |
CCC(C)N=C1SNC=N1 | CCC(C)N=c1nc[nH]s1 | false | CCC(C)CC1CCCC1 | N=c1nc[nH]s1 | 157.242 | 41.7807 | 1.1704 | 3 | 1 | 21 | 41.04 |
CC=CC1=CSC(=C1)C#N | CC=Cc1csc(C#N)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 149.218 | 43.742 | 2.65288 | 2 | 0 | 17 | 23.79 |
CNC(=O)C1=C(C)C=NS1 | CNC(=O)c1sncc1C | false | CCC(C)C1CCCC1C | c1cnsc1 | 156.21 | 40.2412 | 0.81112 | 3 | 1 | 18 | 41.99 |
NC1=NNC(CC#C)=C1Cl | C#CCc1[nH]nc(N)c1Cl | false | CCCC1CCC(C)C1C | c1cn[nH]c1 | 155.588 | 40.5471 | 0.821 | 2 | 2 | 16 | 54.7 |
CC1CONC(=S)NC1=N | CC1CONC(=S)NC1=N | true | CC1CCCC(C)C(C)C1 | N=C1CCONC(=S)N1 | 159.214 | 41.7121 | 0.00907 | 3 | 3 | 19 | 57.14 |
CC1=CCS(=O)(=O)N1C=C | C=CN1C(C)=CCS1(=O)=O | false | CCC1C(C)CCC1(C)C | O=S1(=O)CC=CN1 | 159.21 | 39.5798 | 0.6791 | 2 | 0 | 19 | 37.38 |
CC1=C2C(O)=CSC2=CN1 | Cc1[nH]cc2scc(O)c12 | false | CC1CCC2CCC(C)C12 | c1cc2c[nH]cc2s1 | 153.206 | 42.5775 | 2.24342 | 2 | 2 | 17 | 36.02 |
O=C1C2CCC2OS1(=O)=O | O=C1C2CCC2OS1(=O)=O | true | CC1C2CCC2CC1(C)C | O=C1C2CCC2OS1(=O)=O | 162.166 | 31.5238 | -0.3484 | 4 | 0 | 16 | 60.44 |
CC(C=O)=CC1=NSN=C1 | CC(C=O)=Cc1cnsn1 | false | CCC(C)CC1CCCC1 | c1cnsn1 | 154.194 | 39.624 | 1.1403 | 4 | 0 | 16 | 42.85 |
OCC1=CSC(CC=O)=C1 | O=CCc1cc(CO)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 156.206 | 40.0098 | 0.9818 | 3 | 1 | 18 | 37.3 |
CN1CC1C#CS(N)(=O)=O | CN1CC1C#CS(N)(=O)=O | true | CC1CC1CCC(C)(C)C | C1CN1 | 160.198 | 37.3012 | -1.4502 | 3 | 1 | 18 | 63.17 |
CC1N2C=CS(=O)(=O)C12C | CC1N2C=CS(=O)(=O)C12C | true | CC1C2CCC(C)(C)C12C | O=S1(=O)C=CN2CC21 | 159.21 | 37.7658 | 0.3063 | 3 | 0 | 19 | 37.15 |
CCC(CO)C1=CN=NS1 | CCC(CO)c1cnns1 | false | CCC(CC)C1CCCC1 | c1csnn1 | 158.226 | 40.0268 | 1.024 | 4 | 1 | 20 | 46.01 |
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