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=C(SC(CO)=C1)C=O | Cc1cc(CO)sc1C=O | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 156.206 | 40.3663 | 1.36132 | 3 | 1 | 18 | 37.3 |
CC(O)CC1=CSC(=O)N1 | CC(O)Cc1csc(=O)[nH]1 | false | CC(C)CC1CCC(C)C1 | O=c1[nH]ccs1 | 159.21 | 40.3245 | 0.3597 | 3 | 2 | 19 | 53.09 |
CNC1=CS(=O)(=O)CC1O | CNC1=CS(=O)(=O)CC1O | true | CCC1CC(C)(C)CC1C | O=S1(=O)C=CCC1 | 163.198 | 36.9363 | -1.1635 | 4 | 2 | 19 | 66.4 |
CCCOCCNC(N)=S | CCCOCCNC(N)=S | true | CCCCCCCC(C)C | 162.258 | 45.8981 | 0.2462 | 2 | 2 | 24 | 47.28 | |
OC1=C2OC(CC2=C)=C1Cl | C=C1Cc2oc1c(O)c2Cl | false | CC1CC2CC1C(C)C2C | C=C1Cc2ccc1o2 | 156.568 | 38.1208 | 2.2079 | 2 | 1 | 15 | 33.37 |
CC(C)OC(=C)S(O)(=O)=O | C=C(OC(C)C)S(=O)(=O)O | false | CC(C)CC(C)C(C)(C)C | 166.198 | 36.9096 | 0.7704 | 3 | 1 | 20 | 63.6 | |
CC1=C2SC=CN2C(=O)N1 | Cc1[nH]c(=O)n2ccsc12 | false | CC1CC(C)C2CCCC12 | O=c1[nH]cc2sccn12 | 154.194 | 40.6317 | 0.99752 | 3 | 1 | 16 | 37.27 |
ClC1=CSC=C1CC1CN1 | Clc1cscc1CC1CN1 | false | CC1CCCC1CC1CC1 | c1cc(CC2CN2)cs1 | 173.668 | 44.8237 | 1.9158 | 2 | 1 | 18 | 21.94 |
C=NN=C1SNC(C=O)=C1 | C=NN=c1cc(C=O)[nH]s1 | false | CCCC1CCC(CC)C1 | N=c1cc[nH]s1 | 155.182 | 39.1692 | 0.405 | 4 | 1 | 15 | 57.58 |
NS(=O)(=O)CN1CCCC1 | NS(=O)(=O)CN1CCCC1 | true | CC(C)(C)CC1CCCC1 | C1CCNC1 | 164.23 | 38.7812 | -0.6718 | 3 | 1 | 22 | 63.4 |
CC1=CSC=C1C#CC#C | C#CC#Cc1cscc1C | false | CCCCC1CCCC1C | c1ccsc1 | 146.214 | 44.767 | 2.04122 | 1 | 0 | 16 | 0 |
OC(CC#C)C1=CSN=N1 | C#CCC(O)c1csnn1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 154.194 | 38.3188 | 0.5948 | 4 | 1 | 16 | 46.01 |
CC(=CN)S(=O)(=O)CC#N | CC(=CN)S(=O)(=O)CC#N | true | CCCC(C)(C)C(C)CC | 160.198 | 37.3442 | -0.25522 | 4 | 1 | 18 | 83.95 | |
CC1=CC(Cl)=CC(=N)N1N | Cc1cc(Cl)cc(=N)n1N | false | CC1CC(C)C(C)C(C)C1 | N=c1cccc[nH]1 | 157.604 | 40.1841 | 0.64319 | 3 | 2 | 18 | 54.8 |
CONC(=S)NCC(C)N | CONC(=S)NCC(C)N | true | CCCC(C)CCC(C)C | 163.246 | 44.3948 | -0.6409 | 3 | 3 | 23 | 59.31 | |
CC(=C)S(=O)(=O)C=CC#N | C=C(C)S(=O)(=O)C=CC#N | false | CCCCC(C)(C)C(C)C | 157.194 | 38.4868 | 0.97208 | 3 | 0 | 17 | 57.93 | |
CON1C=CC2=C1SN=C2 | COn1ccc2cnsc21 | false | CCC1CCC2CCCC12 | c1cc2cnsc2[nH]1 | 154.194 | 40.114 | 1.1562 | 4 | 0 | 16 | 27.05 |
C=CC1OCC2=C1SN=N2 | C=CC1OCc2nnsc21 | false | CCC1CCC2CCCC12 | C1OCc2snnc21 | 154.194 | 37.636 | 1.2954 | 4 | 0 | 16 | 35.01 |
NCCC1=CSC=C1C=C | C=Cc1cscc1CCN | false | CCCC1CCCC1CC | c1ccsc1 | 153.25 | 47.1684 | 1.8923 | 2 | 1 | 21 | 26.02 |
CC(O)C1=C(C=O)C=CS1 | CC(O)c1sccc1C=O | false | CCC1CCCC1C(C)C | c1ccsc1 | 156.206 | 40.3403 | 1.6139 | 3 | 1 | 18 | 37.3 |
O=S1(=O)NC2=CN=CC=C12 | O=S1(=O)Nc2cnccc21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)Nc2cnccc21 | 156.166 | 35.0455 | 0.1958 | 3 | 1 | 14 | 59.06 |
CC1=CSN=C1C#CC#C | C#CC#Cc1nscc1C | false | CCCCC1CCCC1C | c1cnsc1 | 147.202 | 42.562 | 1.43622 | 2 | 0 | 15 | 12.89 |
NS(=O)(=O)C1CC=CCO1 | NS(=O)(=O)C1CC=CCO1 | true | CC(C)(C)C1CCCCC1 | C1=CCOCC1 | 163.198 | 36.6042 | -0.4225 | 3 | 1 | 19 | 69.39 |
OC1C(=C)OC(=C)S1(=O)=O | C=C1OC(=C)S(=O)(=O)C1O | false | CC1CC(C)C(C)(C)C1C | C=C1CS(=O)(=O)C(=C)O1 | 162.166 | 34.2916 | -0.2653 | 4 | 1 | 16 | 63.6 |
CNC1=NS(=O)(=O)CN1C | CNC1=NS(=O)(=O)CN1C | true | CCC1CC(C)(C)CC1C | O=S1(=O)CNC=N1 | 163.202 | 38.0445 | -1.2055 | 4 | 1 | 19 | 61.77 |
CN(N)S(=O)(=O)C(=C)C=C | C=CC(=C)S(=O)(=O)N(C)N | false | CCC(C)C(C)(C)C(C)C | 162.214 | 40.2072 | -0.1786 | 3 | 1 | 20 | 63.4 | |
CC1=C(N)N=C2C=CSN12 | Cc1c(N)nc2ccsn12 | false | CC1CC2CCCC2C1C | c1cn2sccc2n1 | 153.21 | 42.2184 | 1.28642 | 4 | 1 | 17 | 43.32 |
CC=CCS(=O)(=O)C(C)O | CC=CCS(=O)(=O)C(C)O | true | CCCCC(C)(C)C(C)C | 164.226 | 40.2816 | 0.3156 | 3 | 1 | 22 | 54.37 | |
C#CCON=C1SNN=C1 | C#CCON=c1cn[nH]s1 | false | CCCCCC1CCCC1 | N=c1cn[nH]s1 | 155.182 | 36.8127 | -0.0633 | 4 | 1 | 15 | 50.27 |
NC(=S)NCC1CC1C=C | C=CC1CC1CNC(N)=S | false | CCC1CC1CCC(C)C | C1CC1 | 156.254 | 46.5821 | 0.6417 | 1 | 2 | 22 | 38.05 |
OC1=CN2C=C(Cl)C=C2O1 | Oc1cn2cc(Cl)cc2o1 | false | CC1CC2CC(C)CC2C1 | c1cc2occn2c1 | 157.556 | 36.3378 | 1.8913 | 3 | 1 | 14 | 37.78 |
OC1=C(SC=N1)C#CC#C | C#CC#Cc1scnc1O | false | CCCCC1CCCC1C | c1cscn1 | 149.174 | 39.4898 | 0.8334 | 3 | 1 | 13 | 33.12 |
CNC(=S)N1CCC(C)O1 | CNC(=S)N1CCC(C)O1 | true | CCC(C)C1CCC(C)C1 | C1CNOC1 | 160.242 | 43.5277 | 0.5165 | 2 | 1 | 22 | 24.5 |
NC1=C(C#C)S(=O)(=O)C=C1 | C#CC1=C(N)C=CS1(=O)=O | false | CCC1C(C)CCC1(C)C | O=S1(=O)C=CC=C1 | 155.178 | 38.1062 | -0.268 | 3 | 1 | 15 | 60.16 |
NC(=S)NC1C=CC2OC12 | NC(=S)NC1C=CC2OC12 | true | CC(C)CC1CCC2CC12 | C1=CC2OC2C1 | 156.21 | 41.5101 | -0.4746 | 2 | 2 | 18 | 50.58 |
CN(C)C=NC1=CSC=C1 | CN(C)C=Nc1ccsc1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 154.238 | 46.158 | 1.9695 | 2 | 0 | 20 | 15.6 |
CCC1NCS(=O)(=O)C1=C | C=C1C(CC)NCS1(=O)=O | false | CCC1CCC(C)(C)C1C | C=C1CNCS1(=O)=O | 161.226 | 40.1415 | 0.2542 | 3 | 1 | 21 | 46.17 |
CCOS(=O)(=O)C(C)CC | CCOS(=O)(=O)C(C)CC | true | CCCC(C)(C)C(C)CC | 166.242 | 40.2988 | 1.1512 | 3 | 0 | 24 | 43.37 | |
CC(CO)=C(C)NC(N)=S | CC(CO)=C(C)NC(N)=S | true | CCC(C)C(C)CC(C)C | 160.242 | 45.3809 | 0.1058 | 2 | 3 | 22 | 58.28 | |
CC1=CC(=O)N(O)C=C1Cl | Cc1cc(=O)n(O)cc1Cl | false | CC1CC(C)C(C)CC1C | O=c1cccc[nH]1 | 159.572 | 37.6335 | 1.04742 | 3 | 1 | 16 | 42.23 |
CC=CN1CCNS1(=O)=O | CC=CN1CCNS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)NCCN1 | 162.214 | 38.4425 | -0.33 | 2 | 1 | 20 | 49.41 |
CC(=C)C1=NSC(CO)=C1 | C=C(C)c1cc(CO)sn1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 155.222 | 42.7448 | 1.6685 | 3 | 1 | 19 | 33.12 |
OCC1CN(C=N)C(=S)N1 | N=CN1CC(CO)NC1=S | false | CCC1CC(C)C(CC)C1 | S=C1NCCN1 | 159.214 | 42.0972 | -0.85553 | 3 | 3 | 19 | 59.35 |
NC1C=COC2=C1N=CS2 | NC1C=COc2scnc21 | false | CC1CCCC2CCCC12 | C1=COc2scnc2C1 | 154.194 | 38.8104 | 1.049 | 4 | 1 | 16 | 48.14 |
CC(=C(N)N)S(=O)(=O)C=O | CC(=C(N)N)S(=O)(=O)C=O | true | CCC(C)(C)C(C)C(C)C | 164.186 | 36.7451 | -1.3022 | 5 | 2 | 18 | 103.25 | |
CC1=C(C)C(N)=C(S1)C=O | Cc1sc(C=O)c(N)c1C | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 155.222 | 43.5929 | 1.75964 | 3 | 1 | 19 | 43.09 |
CNCC(N)C1=CC=NS1 | CNCC(N)c1ccns1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 157.242 | 42.9691 | 0.3623 | 4 | 2 | 21 | 50.94 |
OC12CC1S(=O)(=O)COC2 | O=S1(=O)COCC2(O)CC21 | false | CC1(C)CCCC2(C)CC12 | O=S1(=O)COCC2CC21 | 164.182 | 33.0936 | -1.1077 | 4 | 1 | 18 | 63.6 |
CC(C=O)N1SC(=N)N=C1 | CC(C=O)n1cnc(=N)s1 | false | CCC(C)C1CCC(C)C1 | N=c1nc[nH]s1 | 157.198 | 36.7337 | 0.18397 | 5 | 1 | 17 | 58.74 |
N=C1NC(=S)NC1CC#N | N#CCC1NC(=S)NC1=N | false | CCCC1CC(C)CC1C | N=C1CNC(=S)N1 | 154.198 | 40.6141 | -0.27635 | 3 | 3 | 16 | 71.7 |
C1C2C=CC1C1=C2SN=C1 | C1=CC2CC1c1cnsc12 | false | C1CC2C3CCC(C3)C2C1 | C1=CC2CC1c1cnsc12 | 149.218 | 41.353 | 2.2838 | 2 | 0 | 17 | 12.89 |
C=NNCCS(=O)(=O)C#C | C#CS(=O)(=O)CCNN=C | false | CCCCCC(C)(C)CC | 160.198 | 40.1715 | -0.8029 | 4 | 1 | 18 | 58.53 | |
O=S1(=O)COCCC2OC12 | O=S1(=O)COCCC2OC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)COCCC2OC21 | 164.182 | 33.0168 | -0.4961 | 4 | 0 | 18 | 55.9 |
CNC(C(C)N)S(O)(=O)=O | CNC(C(C)N)S(=O)(=O)O | false | CCC(C(C)C)C(C)(C)C | 168.218 | 38.0457 | -1.2331 | 4 | 3 | 22 | 92.42 | |
CCOS(=O)(=O)C(=O)CC | CCOS(=O)(=O)C(=O)CC | true | CCCC(C)(C)C(C)CC | 166.198 | 35.8438 | 0.2893 | 4 | 0 | 20 | 60.44 | |
CC1=C(Cl)C=CN=CC1=O | Cc1c(Cl)ccncc1=O | false | CC1CCCCC(C)C1C | O=c1ccccnc1 | 155.584 | 40.254 | 1.40362 | 2 | 0 | 16 | 29.96 |
COC1=C(OC)C=C(C)S1 | COc1cc(C)sc1OC | false | CCC1CC(C)CC1CC | c1ccsc1 | 158.222 | 42.16 | 2.07372 | 3 | 0 | 20 | 18.46 |
CN1CC1(CO)S(C)(=O)=O | CN1CC1(CO)S(C)(=O)=O | true | CCC1(C(C)(C)C)CC1C | C1CN1 | 165.214 | 37.2906 | -1.335 | 4 | 1 | 21 | 57.38 |
NN1C(=C)C(N)=CS1(=O)=O | C=C1C(N)=CS(=O)(=O)N1N | false | CC1CC(C)(C)C(C)C1C | C=C1C=CS(=O)(=O)N1 | 161.186 | 36.3566 | -1.1807 | 4 | 2 | 17 | 89.42 |
CCNC(N)=CS(C)(=O)=O | CCNC(N)=CS(C)(=O)=O | true | CCCC(C)CC(C)(C)C | 164.23 | 40.7909 | -0.6019 | 4 | 2 | 22 | 72.19 | |
COC1=NSC(=C1)C(C)C | COc1cc(C(C)C)sn1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 157.238 | 42.755 | 2.2751 | 3 | 0 | 21 | 22.12 |
OC1CCC1C1=NSN=N1 | OC1CCC1c1nnsn1 | false | CC1CCC1C1CCCC1 | C1CC(c2nnsn2)C1 | 157.198 | 35.6858 | 0.1714 | 5 | 1 | 17 | 58.9 |
CC=CC1=CC(=O)SN1C | CC=Cc1cc(=O)sn1C | false | CCCC1CC(C)CC1C | O=c1cc[nH]s1 | 155.222 | 44.268 | 1.4799 | 3 | 0 | 19 | 22 |
CCCC#CCS(C)(=O)=O | CCCC#CCS(C)(=O)=O | true | CCCCCCC(C)(C)C | 160.238 | 42.3948 | 0.8345 | 2 | 0 | 22 | 34.14 | |
CNN1SC(C)=C(O)C1=N | CNn1sc(C)c(O)c1=N | false | CCC1CC(C)C(C)C1C | N=c1ccs[nH]1 | 159.214 | 39.8502 | 0.21639 | 5 | 3 | 19 | 61.04 |
CNC(C)C1=NNSC1=O | CNC(C)c1n[nH]sc1=O | false | CCC(C)C1CCCC1C | O=c1cn[nH]s1 | 159.214 | 40.2094 | 0.1118 | 4 | 2 | 19 | 57.78 |
CC1=CN(N2CC12)C(N)=S | CC1=CN(C(N)=S)N2CC12 | false | CC(C)C1CC(C)C2CC12 | C1=CC2CN2N1 | 155.226 | 42.8754 | 0.0486 | 2 | 1 | 19 | 32.27 |
C=CCN1CC(=N)NC1=S | C=CCN1CC(=N)NC1=S | true | CCCC1CC(C)CC1C | N=C1CNC(=S)N1 | 155.226 | 45.2304 | 0.33977 | 2 | 2 | 19 | 39.12 |
C1C=CCN1C1=CN=NS1 | C1=CCN(c2cnns2)C1 | false | C1CCC(C2CCCC2)C1 | C1=CCN(c2cnns2)C1 | 153.21 | 41.262 | 0.9143 | 4 | 0 | 17 | 29.02 |
NC(=N)C1=CSN=C1C#C | C#Cc1nscc1C(=N)N | false | CCC1CCCC1C(C)C | c1cnsc1 | 151.194 | 41.0651 | 0.40847 | 3 | 2 | 15 | 62.76 |
O=S1(=O)NC=NC11COC1 | O=S1(=O)NC=NC12COC2 | false | CC1(C)CCCC12CCC2 | O=S1(=O)NC=NC12COC2 | 162.17 | 34.0975 | -1.3258 | 4 | 1 | 16 | 67.76 |
O=C1OC2=C(SC=C2)C=N1 | O=c1ncc2sccc2o1 | false | CC1CCC2CCCC2C1 | O=c1ncc2sccc2o1 | 153.162 | 38.156 | 1.2495 | 4 | 0 | 13 | 43.1 |
NNC(=S)NC=CCCO | NNC(=S)NC=CCCO | true | CCCCCCC(C)CC | 161.23 | 43.8996 | -0.7797 | 3 | 4 | 21 | 70.31 | |
CC(OC1=CN=CS1)C#C | C#CC(C)Oc1cncs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 153.206 | 41.037 | 1.5436 | 3 | 0 | 17 | 22.12 |
CN1C=NC2=NSC(C)=C12 | Cc1snc2ncn(C)c12 | false | CC1CCC2CCC(C)C12 | c1nc2nscc2[nH]1 | 153.21 | 41.123 | 1.33822 | 4 | 0 | 17 | 30.71 |
CC(C=O)C1=C(N)SC=N1 | CC(C=O)c1ncsc1N | false | CCC(C)C1CCCC1C | c1cscn1 | 156.21 | 41.0054 | 1.0277 | 4 | 1 | 18 | 55.98 |
CN1CC(=O)C=CNC1=S | CN1CC(=O)C=CNC1=S | true | CC1CCCC(C)C(C)C1 | O=C1C=CNC(=S)NC1 | 156.21 | 42.5107 | -0.1109 | 2 | 1 | 18 | 32.34 |
CC1=C2OC=NC2=C(C)S1 | Cc1sc(C)c2ocnc12 | false | CC1CC(C)C2CCCC12 | c1nc2cscc2o1 | 153.206 | 41.36 | 2.50614 | 3 | 0 | 17 | 26.03 |
CC1N(O)S(=O)(=O)C=C1N | CC1C(N)=CS(=O)(=O)N1O | false | CC1CC(C)(C)C(C)C1C | O=S1(=O)C=CCN1 | 164.186 | 34.2777 | -0.7904 | 4 | 2 | 18 | 83.63 |
CC1CN(C)CS(=O)(=O)O1 | CC1CN(C)CS(=O)(=O)O1 | true | CC1CC(C)CC(C)(C)C1 | O=S1(=O)CNCCO1 | 165.214 | 36.9638 | -0.3758 | 4 | 0 | 21 | 46.61 |
COC(=O)C1=CC(C)=NS1 | COC(=O)c1cc(C)ns1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 157.194 | 38.1905 | 1.23812 | 4 | 0 | 17 | 39.19 |
C1CON2SN=CC2=NC1 | C1=NSN2OCCCN=C12 | false | C1CCC2CCCC2CC1 | C1=NSN2OCCCN=C12 | 157.198 | 40.793 | 0.6698 | 5 | 0 | 17 | 37.19 |
CC1=NN=CCS(=O)(=O)N1 | CC1=NN=CCS(=O)(=O)N1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)CC=NN=CN1 | 161.186 | 38.5235 | -0.6764 | 4 | 1 | 17 | 70.89 |
O=S1(=O)OCC2CC(C2)O1 | O=S1(=O)OCC2CC(C2)O1 | true | CC1(C)CCC2CC(C2)C1 | O=S1(=O)OCC2CC(C2)O1 | 164.182 | 32.4688 | 0.0566 | 4 | 0 | 18 | 52.6 |
NC1=CSC=C1NCCO | Nc1cscc1NCCO | false | CCCCC1CCCC1C | c1ccsc1 | 158.226 | 44.3069 | 0.7345 | 4 | 3 | 20 | 58.28 |
CC1=C2C(=O)N=CC2=CS1 | Cc1scc2c1C(=O)N=C2 | false | CC1CCC2CCC(C)C12 | O=C1N=Cc2cscc21 | 151.19 | 40.9805 | 1.62922 | 2 | 0 | 15 | 29.43 |
CC1CC2=C(N)SN=C2N1 | CC1Cc2c(nsc2N)N1 | false | CC1CC2CCC(C)C2C1 | c1snc2c1CCN2 | 155.226 | 43.3151 | 1.0818 | 4 | 2 | 19 | 50.94 |
CNC1=COC(NC)=C1Cl | CNc1coc(NC)c1Cl | false | CCC1CCC(CC)C1C | c1ccoc1 | 160.604 | 42.8114 | 2.0164 | 3 | 2 | 19 | 37.2 |
CNC(C)=CS(=O)(=O)NC | CNC(C)=CS(=O)(=O)NC | true | CCC(C)CC(C)(C)CC | 164.23 | 40.7962 | -0.3837 | 3 | 2 | 22 | 58.2 | |
NCS(=O)(=O)NCCC#C | C#CCCNS(=O)(=O)CN | false | CCCCCC(C)(C)CC | 162.214 | 39.4269 | -1.1547 | 3 | 2 | 20 | 72.19 | |
CC1CNC2=C(C1)SN=C2 | CC1CNc2cnsc2C1 | false | CC1CCC2CCCC2C1 | c1nsc2c1NCCC2 | 154.238 | 43.4717 | 1.7472 | 3 | 1 | 20 | 24.92 |
CC=CC(O)C1=CSN=C1 | CC=CC(O)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 155.222 | 41.8878 | 1.7526 | 3 | 1 | 19 | 33.12 |
CCC1=CSC(=C1)C(C)=C | C=C(C)c1cc(CC)cs1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 152.262 | 48.405 | 3.3436 | 1 | 0 | 22 | 0 |
CC1OC(C)S(=O)(=O)C1O | CC1OC(C)S(=O)(=O)C1O | true | CC1CC(C)C(C)(C)C1C | O=S1(=O)CCOC1 | 166.198 | 34.9356 | -0.5157 | 4 | 1 | 20 | 63.6 |
OC1CS(=O)(=O)CC1C=C | C=CC1CS(=O)(=O)CC1O | false | CCC1CC(C)(C)CC1C | O=S1(=O)CCCC1 | 162.21 | 38.3476 | -0.4221 | 3 | 1 | 20 | 54.37 |
CC(N)C1=CC(N)=C(N)S1 | CC(N)c1cc(N)c(N)s1 | false | CC(C)C1CC(C)C(C)C1 | c1ccsc1 | 157.242 | 45.7462 | 0.9322 | 4 | 3 | 21 | 78.06 |
COC(=C)S(=O)(=O)N1CC1 | C=C(OC)S(=O)(=O)N1CC1 | false | CCC(C)C(C)(C)C1CC1 | C1CN1 | 163.198 | 36.6418 | -0.2506 | 3 | 0 | 19 | 46.38 |
CC(=C)C1=CC(=O)SN1O | C=C(C)c1cc(=O)sn1O | false | CC1CC(C)C(C(C)C)C1 | O=c1cc[nH]s1 | 157.194 | 40.4715 | 1.1802 | 4 | 1 | 17 | 42.23 |
CC1N=CN2SC(=O)N=C12 | CC1N=Cn2sc(=O)nc21 | false | CC1CC2CCC(C)C2C1 | O=c1nc2n(s1)C=NC2 | 155.182 | 38.679 | 0.2558 | 5 | 0 | 15 | 47.25 |
NN=C1C(=C)COS1(=O)=O | C=C1COS(=O)(=O)C1=NN | false | CCC1C(C)CCC1(C)C | C=C1COS(=O)(=O)C1=N | 162.17 | 35.6342 | -0.8252 | 5 | 1 | 16 | 81.75 |
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