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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C=C1C=COC2=C1N=CS2 | C=C1C=COc2scnc21 | false | CC1CCCC2CCCC12 | C=C1C=COc2scnc21 | 151.19 | 40.916 | 2.0624 | 3 | 0 | 15 | 22.12 |
O=CC1=CCS(=O)(=O)C1=O | O=CC1=CCS(=O)(=O)C1=O | true | CCC1CCC(C)(C)C1C | O=C1C=CCS1(=O)=O | 160.15 | 32.9408 | -0.9333 | 4 | 0 | 14 | 68.28 |
NNC(=S)NC1CCOC1 | NNC(=S)NC1CCOC1 | true | CCC(C)CC1CCCC1 | C1CCOC1 | 161.23 | 42.2808 | -0.8869 | 3 | 3 | 21 | 59.31 |
CS(=O)(=O)N1OCCC=C1 | CS(=O)(=O)N1C=CCCO1 | false | CC(C)(C)C1CCCCC1 | C1=CNOCC1 | 163.198 | 36.3918 | 0.097 | 3 | 0 | 19 | 46.61 |
C#CCC1=CSN=C1C#N | C#CCc1csnc1C#N | false | CCCC1CCCC1CC | c1cnsc1 | 148.19 | 39.366 | 1.19048 | 3 | 0 | 14 | 36.68 |
NCC1CN2C1=CSC2=N | N=c1scc2n1CC2CN | false | CCC1CC2C(C)CCC12 | N=c1scc2n1CC2 | 155.226 | 39.9591 | 0.08497 | 4 | 2 | 19 | 54.8 |
CC(=N)NC1=C(O)SC=C1 | CC(=N)Nc1ccsc1O | false | CC(C)CC1CCCC1C | c1ccsc1 | 156.21 | 43.0072 | 1.86277 | 3 | 3 | 18 | 56.11 |
C#CC1=C2C=CSC2=NO1 | C#Cc1onc2sccc12 | false | CCC1CCC2CCCC12 | c1cc2conc2s1 | 149.174 | 39.821 | 1.8706 | 3 | 0 | 13 | 26.03 |
CC1C2NNS(=O)(=O)C12N | CC1C2NNS(=O)(=O)C12N | true | CC1C2CCC(C)(C)C12C | O=S1(=O)NNC2CC21 | 163.202 | 35.0616 | -1.9027 | 4 | 3 | 19 | 84.22 |
CCCOCS(=O)(=O)C#C | C#CS(=O)(=O)COCCC | false | CCCCCC(C)(C)CC | 162.21 | 38.8628 | 0.376 | 3 | 0 | 20 | 43.37 | |
CC1=C(C(N)=O)C(N)=CS1 | Cc1scc(N)c1C(N)=O | false | CC(C)C1C(C)CCC1C | c1ccsc1 | 156.21 | 41.9863 | 0.73762 | 3 | 2 | 18 | 69.11 |
CC1=NCCONC(=S)N1 | CC1=NCCONC(=S)N1 | true | CC1CCCCCC(C)C1 | S=C1NC=NCCON1 | 159.214 | 42.7974 | -0.1859 | 3 | 2 | 19 | 45.65 |
CC(C)COS(=O)(=O)CN | CC(C)COS(=O)(=O)CN | true | CCC(C)(C)CCC(C)C | 167.23 | 38.7642 | -0.095 | 4 | 1 | 23 | 69.39 | |
CS(=O)(=O)N(O)C(=C)CN | C=C(CN)N(O)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 166.202 | 36.6637 | -0.8904 | 4 | 2 | 20 | 83.63 | |
CC1=CNC2=C1NC(=N)S2 | Cc1c[nH]c2sc(=N)[nH]c12 | false | CC1CC2CCC(C)C2C1 | N=c1[nH]c2cc[nH]c2s1 | 153.21 | 41.1181 | 1.34539 | 2 | 3 | 17 | 55.43 |
OC1=CC(NN2CC2)=NS1 | Oc1cc(NN2CC2)ns1 | false | CC1CCC(CC2CC2)C1 | c1cc(NN2CC2)ns1 | 157.198 | 38.9745 | 0.4912 | 5 | 2 | 17 | 48.16 |
CC(=O)C1CC2=NSC=C12 | CC(=O)C1Cc2nscc21 | false | CC(C)C1CC2CCCC21 | c1snc2c1CC2 | 153.206 | 39.24 | 1.3718 | 3 | 0 | 17 | 29.96 |
CON(C=N)C(=S)N(C)C | CON(C=N)C(=S)N(C)C | true | CCC(CC)C(C)C(C)C | 161.23 | 43.9167 | 0.30337 | 3 | 1 | 21 | 39.56 | |
CCCC1=C(C)SC=C1C | CCCc1c(C)csc1C | false | CCCC1C(C)CCC1C | c1ccsc1 | 154.278 | 47.788 | 3.31744 | 1 | 0 | 24 | 0 |
OCC1=NSC(C=C)=C1Cl | C=Cc1snc(CO)c1Cl | false | CCC1CCC(CC)C1C | c1cnsc1 | 175.64 | 43.1378 | 1.9318 | 3 | 1 | 16 | 33.12 |
CC=CS(=O)(=O)C(C)(C)C | CC=CS(=O)(=O)C(C)(C)C | true | CCCC(C)(C)C(C)(C)C | 162.254 | 43.4868 | 1.7333 | 2 | 0 | 24 | 34.14 | |
CC(NC1=CSN=C1)C=O | CC(C=O)Nc1cnsc1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 156.21 | 41.2627 | 1.1424 | 4 | 1 | 18 | 41.99 |
CCC1=C(SC(O)=C1)C=C | C=Cc1sc(O)cc1CC | false | CCC1CC(C)CC1CC | c1ccsc1 | 154.234 | 45.4528 | 2.6591 | 2 | 1 | 20 | 20.23 |
ON1CC2=CSN=C2N=C1 | ON1C=Nc2nscc2C1 | false | CC1CCC2CCCC2C1 | C1=Nc2nscc2CN1 | 155.182 | 37.5955 | 1.0077 | 5 | 1 | 15 | 48.72 |
CC(C)CS(=O)(=O)C=NO | CC(C)CS(=O)(=O)C=NO | true | CCCC(C)(C)CC(C)C | 165.214 | 38.9033 | 0.4747 | 4 | 1 | 21 | 66.73 | |
NC1=CC(Cl)=CC=CC1=N | N=c1cccc(Cl)cc1N | false | CC1CCCC(C)C(C)C1 | N=c1cccccc1 | 154.6 | 41.7191 | 1.40167 | 2 | 2 | 17 | 49.87 |
CN(C)C1=C(C)SC(C)=C1 | Cc1cc(N(C)C)c(C)s1 | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 155.266 | 48.12 | 2.43094 | 2 | 0 | 23 | 3.24 |
CC1=NSC(C)=C1N1CC1 | Cc1nsc(C)c1N1CC1 | false | CC1CCC(C)C1C1CC1 | c1nscc1N1CC1 | 154.238 | 43.801 | 1.57994 | 3 | 0 | 20 | 15.9 |
COCC1=C(C=CS1)C#N | COCc1sccc1C#N | false | CCCC1CCCC1CC | c1ccsc1 | 153.206 | 39.747 | 1.76618 | 3 | 0 | 17 | 33.02 |
CC(NC(N)=S)C(C)(C)C | CC(NC(N)=S)C(C)(C)C | true | CC(C)CC(C)C(C)(C)C | 160.286 | 48.8381 | 1.2542 | 1 | 2 | 26 | 38.05 | |
CN=C1C(C)NC(=S)N1O | CN=C1C(C)NC(=S)N1O | true | CCC1C(C)CC(C)C1C | N=C1CNC(=S)N1 | 159.214 | 42.1802 | -0.0175 | 3 | 2 | 19 | 47.86 |
CC1=CC2CS(=O)(=O)C1N2 | CC1=CC2CS(=O)(=O)C1N2 | true | CC1CC2CC1C(C)(C)C2 | O=S1(=O)CC2C=CC1N2 | 159.21 | 38.2555 | -0.341 | 3 | 1 | 19 | 46.17 |
CS(=O)(=O)N=C1NCCN1 | CS(=O)(=O)N=C1NCCN1 | true | CC(C)(C)CC1CCCC1 | N=C1NCCN1 | 163.202 | 38.2842 | -1.5052 | 2 | 2 | 19 | 70.56 |
CCCOC1=C(N)N=NS1 | CCCOc1snnc1N | false | CCCCC1CCCC1C | c1csnn1 | 159.214 | 40.1074 | 0.9091 | 5 | 1 | 19 | 61.03 |
CC1=CCC2=C1SN=C2N | CC1=CCc2c(N)nsc21 | false | CC1CCC2C(C)CCC12 | C1=Cc2sncc2C1 | 152.222 | 43.8814 | 1.6847 | 3 | 1 | 18 | 38.91 |
C1OC2C1CC1=C2C=NS1 | c1nsc2c1C1OCC1C2 | false | C1CC2CC3CCC3C2C1 | c1nsc2c1C1OCC1C2 | 153.206 | 38.001 | 1.3867 | 3 | 0 | 17 | 22.12 |
CC1(CCO1)C1=CC=CS1 | CC1(c2cccs2)CCO1 | false | CC1(C2CCCC2)CCC1 | c1csc(C2CCO2)c1 | 154.234 | 42.24 | 2.3836 | 2 | 0 | 20 | 9.23 |
CC1OC(=N)N(C)S1(=O)=O | CC1OC(=N)N(C)S1(=O)=O | true | CC1CC(C)C(C)(C)C1C | N=C1NS(=O)(=O)CO1 | 164.186 | 34.9565 | -0.44103 | 4 | 1 | 18 | 70.46 |
CC=CC1=CSN=C1C=O | CC=Cc1csnc1C=O | false | CCCC1CCCC1CC | c1cnsc1 | 153.206 | 42.2095 | 1.9887 | 3 | 0 | 17 | 29.96 |
CC=CN1C=C(C)SC1=O | CC=Cn1cc(C)sc1=O | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 155.222 | 44.32 | 1.70882 | 3 | 0 | 19 | 22 |
CNC1=C(N)SC(C)=C1O | CNc1c(N)sc(C)c1O | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 158.226 | 44.6799 | 1.38602 | 4 | 3 | 20 | 58.28 |
O=CS(=O)(=O)N1CCCN1 | O=CS(=O)(=O)N1CCCN1 | true | CCC(C)(C)C1CCCC1 | C1CNNC1 | 164.186 | 34.996 | -1.2833 | 4 | 1 | 18 | 66.48 |
CC1=C(CC#N)C(N)=CS1 | Cc1scc(N)c1CC#N | false | CCCC1C(C)CCC1C | c1ccsc1 | 152.222 | 42.7854 | 1.7048 | 3 | 1 | 18 | 49.81 |
CCC1=C(C)SN=C1C#C | C#Cc1nsc(C)c1CC | false | CCC1CCC(C)C1CC | c1cnsc1 | 151.234 | 44.164 | 1.99522 | 2 | 0 | 19 | 12.89 |
CC1(CCS1(=O)=O)C1CO1 | CC1(C2CO2)CCS1(=O)=O | false | CC1(C)CCC1(C)C1CC1 | O=S1(=O)CCC1C1CO1 | 162.21 | 36.5488 | -0.0376 | 3 | 0 | 20 | 46.67 |
CC1CC2=C(SN=C2)N1C | CC1Cc2cnsc2N1C | false | CC1CC2CCCC2C1C | c1nsc2c1CCN2 | 154.238 | 43.683 | 1.5239 | 3 | 0 | 20 | 16.13 |
NC1=C(N)C(Cl)=C2CCN12 | Nc1c(Cl)c2n(c1N)CC2 | false | CC1C(C)C2CCC2C1C | c1cc2n(c1)CC2 | 157.604 | 41.9708 | 0.862 | 3 | 2 | 18 | 56.97 |
NC1=CC2=C(CCCN2)S1 | Nc1cc2c(s1)CCCN2 | false | CC1CC2CCCCC2C1 | c1cc2c(s1)CCCN2 | 154.238 | 45.5421 | 1.6884 | 3 | 2 | 20 | 38.05 |
CNCS(=O)(=O)C1CCN1 | CNCS(=O)(=O)C1CCN1 | true | CCCC(C)(C)C1CCC1 | C1CNC1 | 164.23 | 39.2542 | -1.1025 | 4 | 2 | 22 | 58.2 |
NC(=CS(O)(=O)=O)N1CC1 | NC(=CS(=O)(=O)O)N1CC1 | false | CC(CC(C)(C)C)C1CC1 | C1CN1 | 164.186 | 35.392 | -1.0526 | 4 | 2 | 18 | 83.4 |
CS(=O)(=O)OC(C=O)C#C | C#CC(C=O)OS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 162.166 | 34.6138 | -0.8367 | 4 | 0 | 16 | 60.44 | |
CC1=CCC2=C1NC(=O)S2 | CC1=CCc2sc(=O)[nH]c21 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2c(s1)CC=C2 | 153.206 | 42.2947 | 1.3958 | 2 | 1 | 17 | 32.86 |
NN1C(CO)C(=C)NC1=S | C=C1NC(=S)N(N)C1CO | false | CCC1C(C)CC(C)C1C | C=C1CNC(=S)N1 | 159.214 | 41.7739 | -1.0752 | 3 | 3 | 19 | 61.52 |
COC(=C)NS(=O)(=O)C#C | C#CS(=O)(=O)NC(=C)OC | false | CCC(C)CC(C)(C)CC | 161.182 | 37.0375 | -0.3859 | 3 | 1 | 17 | 55.4 | |
OS(=O)(=O)C=CCCC#N | N#CCCC=CS(=O)(=O)O | false | CCCCCCC(C)(C)C | 161.182 | 35.5356 | 0.69168 | 3 | 1 | 17 | 78.16 | |
S=C1NOC2CC(N1)C=C2 | S=C1NOC2C=CC(C2)N1 | false | CC1CCC2CCC(C1)C2 | S=C1NOC2C=CC(C2)N1 | 156.21 | 41.2874 | 0.0928 | 2 | 2 | 18 | 33.29 |
CC1=CC(=O)C2=C1SN=C2 | CC1=CC(=O)c2cnsc21 | false | CC1CC(C)C2CCCC12 | O=C1C=Cc2sncc21 | 151.19 | 40.0955 | 1.7427 | 3 | 0 | 15 | 29.96 |
CC(C)=CN(C=C)C(N)=S | C=CN(C=C(C)C)C(N)=S | false | CCC(CC(C)C)C(C)C | 156.254 | 48.2524 | 1.5992 | 1 | 1 | 22 | 29.26 | |
CN(CCO)S(=O)(=O)C#C | C#CS(=O)(=O)N(C)CCO | false | CCCC(C)C(C)(C)CC | 163.198 | 37.4686 | -1.169 | 3 | 1 | 19 | 57.61 | |
CC=C1C(=N)NCS1(=O)=O | CC=C1C(=N)NCS1(=O)=O | true | CCC1C(C)CCC1(C)C | C=C1C(=N)NCS1(=O)=O | 160.198 | 38.4062 | -0.15703 | 3 | 2 | 18 | 70.02 |
CC1=C(Cl)C=CN1NC=N | Cc1c(Cl)ccn1NC=N | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 157.604 | 42.3234 | 1.60049 | 2 | 2 | 18 | 40.81 |
CC1OCC1OS(C)(=O)=O | CC1OCC1OS(C)(=O)=O | true | CC1CCC1CC(C)(C)C | C1COC1 | 166.198 | 35.1308 | -0.2501 | 4 | 0 | 20 | 52.6 |
CON=C1OC=CC=C1Cl | CON=c1occcc1Cl | false | CCCC1CCCCC1C | N=c1cccco1 | 159.572 | 36.29 | 1.3951 | 3 | 0 | 16 | 34.73 |
CC1(O)CC1NS(N)(=O)=O | CC1(O)CC1NS(N)(=O)=O | true | CC(C)(C)CC1CC1(C)C | C1CC1 | 166.202 | 35.2717 | -1.6972 | 3 | 3 | 20 | 92.42 |
CC1CN=C2SC=CN2C1 | CC1CN=C2SC=CN2C1 | true | CC1CCC2CCCC2C1 | C1=CN2CCCN=C2S1 | 154.238 | 44.903 | 1.5121 | 3 | 0 | 20 | 15.6 |
CC1=C(Cl)C(OC=C)=NN1 | C=COc1n[nH]c(C)c1Cl | false | CCCC1CCC(C)C1C | c1cn[nH]c1 | 158.588 | 39.1597 | 1.89382 | 2 | 1 | 17 | 37.91 |
CCN1C=C(Cl)C=C1C=O | CCn1cc(Cl)cc1C=O | false | CCC1CC(C)CC1CC | c1cc[nH]c1 | 157.6 | 40.5035 | 1.9739 | 2 | 0 | 18 | 22 |
CCNN1SC(N)=CC1=O | CCNn1sc(N)cc1=O | false | CCCC1CC(C)CC1C | O=c1ccs[nH]1 | 159.214 | 42.8931 | 0.0554 | 5 | 2 | 19 | 60.05 |
CC(CN)C1=NSC=C1O | CC(CN)c1nscc1O | false | CCC(C)C1CCCC1C | c1cnsc1 | 158.226 | 41.2482 | 0.9109 | 4 | 2 | 20 | 59.14 |
N=C1NC(=S)NC1CC#C | C#CCC1NC(=S)NC1=N | false | CCCC1CC(C)CC1C | N=C1CNC(=S)N1 | 153.21 | 43.8341 | -0.16673 | 2 | 3 | 17 | 47.91 |
COC1=CSC=C1C1CN1 | COc1cscc1C1CN1 | false | CCC1CCCC1C1CC1 | c1cc(C2CN2)cs1 | 155.222 | 41.6147 | 1.401 | 3 | 1 | 19 | 31.17 |
O=S1(=O)CC2C=NN=CC12 | O=S1(=O)CC2C=NN=CC21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)CC2C=NN=CC21 | 158.182 | 38.0488 | -0.5302 | 4 | 0 | 16 | 58.86 |
CN=C1C(N)=CNC=C1Cl | CN=c1c(N)c[nH]cc1Cl | false | CCC1C(C)CCCC1C | N=c1cc[nH]cc1 | 157.604 | 41.7021 | 0.7808 | 2 | 2 | 18 | 54.17 |
COS(=O)(=O)NCC=CC | CC=CCNS(=O)(=O)OC | false | CCCCCC(C)(C)CC | 165.214 | 38.7455 | 0.0433 | 3 | 1 | 21 | 55.4 | |
CC(=C)COS(=O)(=O)CN | C=C(C)COS(=O)(=O)CN | false | CCC(C)(C)CCC(C)C | 165.214 | 38.7402 | -0.1749 | 4 | 1 | 21 | 69.39 | |
N=C1NC=COCS1(=O)=O | N=C1NC=COCS1(=O)=O | true | CC1CCCCCC1(C)C | N=C1NC=COCS1(=O)=O | 162.17 | 34.8742 | -0.61553 | 4 | 2 | 16 | 79.25 |
CC(=CCNC(N)=S)C#C | C#CC(C)=CCNC(N)=S | false | CCC(C)CCCC(C)C | 154.238 | 47.3781 | 0.3991 | 1 | 2 | 20 | 38.05 | |
CC1=C(CCO1)S(C)(=O)=O | CC1=C(S(C)(=O)=O)CCO1 | false | CC1CCCC1C(C)(C)C | C1=COCC1 | 162.21 | 38.1128 | 0.6828 | 3 | 0 | 20 | 43.37 |
COC1CC2=C(O1)SC=N2 | COC1Cc2ncsc2O1 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)OCC2 | 157.194 | 37.243 | 1.0505 | 4 | 0 | 17 | 31.35 |
CN1CCC(C)=NNC1=S | CC1=NNC(=S)N(C)CC1 | false | CC1CCC(C)C(C)CC1 | S=C1NCCC=NN1 | 157.242 | 46.0897 | 0.5723 | 2 | 1 | 21 | 27.63 |
CNC1=C(NC)C(C)=CS1 | CNc1scc(C)c1NC | false | CCC1CCC(C)C1CC | c1ccsc1 | 156.254 | 48.1494 | 2.13992 | 3 | 2 | 22 | 24.06 |
CC1=C2N=CON=C2SN1 | CC1=C2N=CON=C2SN1 | true | CC1CCC2CCCCC12 | C1=NC2=CNSC2=NO1 | 155.182 | 40.4387 | 0.8413 | 5 | 1 | 15 | 45.98 |
CC1=C2CC(C=C)C2=NS1 | C=CC1Cc2c1nsc2C | false | CCC1CC2C(C)CCC12 | c1snc2c1CC2 | 151.234 | 43.493 | 2.27722 | 2 | 0 | 19 | 12.89 |
O=S1(=O)C2C3CC1NCC23 | O=S1(=O)C2CC3C(CN2)C31 | false | CC1(C)C2CCC3C(C2)C31 | O=S1(=O)C2CC3C(CN2)C31 | 159.21 | 36.0955 | -0.6512 | 3 | 1 | 19 | 46.17 |
CC(=C)C1=C(Cl)C(C)=CN1 | C=C(C)c1[nH]cc(C)c1Cl | false | CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 155.628 | 45.2477 | 3.00962 | 0 | 1 | 20 | 15.79 |
CN(C)C1=NC(C)=C(N)S1 | Cc1nc(N(C)C)sc1N | false | CC(C)C1CC(C)C(C)C1 | c1cscn1 | 157.242 | 45.5904 | 1.09972 | 4 | 1 | 21 | 42.15 |
CN(C)NC1=NSC(C)=C1 | Cc1cc(NN(C)C)ns1 | false | CC(C)CC1CCC(C)C1 | c1cnsc1 | 157.242 | 44.1607 | 1.34002 | 4 | 1 | 21 | 28.16 |
O=S1(=O)CC2(CCOC2)N1 | O=S1(=O)CC2(CCOC2)N1 | true | CC1(C)CC2(CCCC2)C1 | O=S1(=O)CC2(CCOC2)N1 | 163.198 | 35.0895 | -0.9215 | 3 | 1 | 19 | 55.4 |
ON=C1CC2NC2S1(=O)=O | O=S1(=O)C(=NO)CC2NC21 | false | CCC1CC2CC2C1(C)C | N=C1CC2NC2S1(=O)=O | 162.17 | 33.47 | -1.1095 | 5 | 2 | 16 | 88.67 |
NC1=NN=C(CCC#N)S1 | N#CCCc1nnc(N)s1 | false | CCCCC1CCC(C)C1 | c1nncs1 | 154.198 | 38.2554 | 0.57648 | 5 | 1 | 16 | 75.59 |
CC1=C(C=NO1)S(C)(=O)=O | Cc1oncc1S(C)(=O)=O | false | CC1CCCC1C(C)(C)C | c1cnoc1 | 161.182 | 34.3498 | 0.38652 | 4 | 0 | 17 | 60.17 |
CCS(=O)(=O)C(=O)NC=N | CCS(=O)(=O)C(=O)NC=N | true | CCCC(C)C(C)(C)CC | 164.186 | 36.7762 | -0.26223 | 4 | 2 | 18 | 87.09 | |
CC=CCC1=NN=C(N)S1 | CC=CCc1nnc(N)s1 | false | CCCCC1CCC(C)C1 | c1nncs1 | 155.226 | 42.8394 | 1.2389 | 4 | 1 | 19 | 51.8 |
CC1(NCC1O)S(N)(=O)=O | CC1(S(N)(=O)=O)NCC1O | false | CC1CCC1(C)C(C)(C)C | C1CNC1 | 166.202 | 35.5217 | -2.0448 | 4 | 3 | 20 | 92.42 |
CON=C(N)S(=O)(=O)C=C | C=CS(=O)(=O)C(N)=NOC | false | CCCC(C)C(C)(C)CC | 164.186 | 37.7482 | -0.5792 | 4 | 1 | 18 | 81.75 | |
CC1=C(Cl)C=C(N1)OC=O | Cc1[nH]c(OC=O)cc1Cl | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 159.572 | 37.2317 | 1.51172 | 2 | 1 | 16 | 42.09 |
COC=CNS(=O)(=O)C#C | C#CS(=O)(=O)NC=COC | false | CCCCCC(C)(C)CC | 161.182 | 37.0375 | -0.3859 | 3 | 1 | 17 | 55.4 | |
O=C1NC(CN2CC2)=NS1 | O=c1[nH]c(CN2CC2)ns1 | false | CC1CCC(CC2CC2)C1 | O=c1[nH]c(CN2CC2)ns1 | 157.198 | 38.0117 | -0.353 | 4 | 1 | 17 | 48.76 |
CC(=O)N(C=C)S(C)(=O)=O | C=CN(C(C)=O)S(C)(=O)=O | false | CCC(C(C)C)C(C)(C)C | 163.198 | 37.5608 | -0.062 | 3 | 0 | 19 | 54.45 | |
OCC(C#C)C1=CN=CS1 | C#CC(CO)c1cncs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 153.206 | 40.7738 | 0.8522 | 3 | 1 | 17 | 33.12 |
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