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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC1=C2OCCN2C=C1Cl | Nc1c(Cl)cn2c1OCC2 | false | CC1CC2CCCC2C1C | c1cc2n(c1)CCO2 | 158.588 | 39.3494 | 1.1161 | 3 | 1 | 17 | 40.18 |
CNC1=C(C=CS1)C(C)C | CNc1sccc1C(C)C | false | CCC1CCCC1C(C)C | c1ccsc1 | 155.266 | 47.9547 | 2.9132 | 2 | 1 | 23 | 12.03 |
C=CC1C=CC2=CSC=C12 | C=CC1C=Cc2cscc21 | false | CCC1CCC2CCCC12 | C1=Cc2cscc2C1 | 148.23 | 46.291 | 3.0445 | 1 | 0 | 18 | 0 |
CNN1SC=C(C=C)C1=N | C=Cc1csn(NC)c1=N | false | CCC1CCC(CC)C1C | N=c1ccs[nH]1 | 155.226 | 43.5394 | 0.84537 | 4 | 2 | 19 | 40.81 |
N=C1N=CSN1CCC#C | C#CCCn1scnc1=N | false | CCCCC1CCCC1C | N=c1ncs[nH]1 | 153.21 | 39.4087 | 0.44737 | 4 | 1 | 17 | 41.67 |
C#CCC1=NC=C(S1)C#N | C#CCc1ncc(C#N)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 148.19 | 39.366 | 1.19048 | 3 | 0 | 14 | 36.68 |
OC1CC2=CSC(C=C)=C12 | C=Cc1scc2c1C(O)C2 | false | CCC1CCC2CC(C)C12 | c1scc2c1CC2 | 152.218 | 43.0738 | 1.9806 | 2 | 1 | 18 | 20.23 |
C1C2CN1CC1=NSN=C21 | C1c2nsnc2C2CN1C2 | false | C1CC2CC3CC(C3)C2C1 | C1c2nsnc2C2CN1C2 | 153.21 | 37.927 | 0.4509 | 4 | 0 | 17 | 29.02 |
CC1CN=C2N(O)SN=C12 | CC1CN=C2C1=NSN2O | false | CC1CCC2C(C)CCC12 | C1CC2=NSNC2=N1 | 157.198 | 40.1175 | 0.7436 | 5 | 1 | 17 | 48.19 |
S=C1NCCN1CCC#C | C#CCCN1CCNC1=S | false | CCCCC1CCCC1C | S=C1NCCN1 | 154.238 | 45.6237 | 0.1998 | 1 | 1 | 20 | 15.27 |
CNC1=CSC(=C1)C(C)=O | CNc1csc(C(C)=O)c1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 155.222 | 43.8702 | 1.9924 | 3 | 1 | 19 | 29.1 |
O=C1CNCS(=O)(=O)NC1 | O=C1CNCS(=O)(=O)NC1 | true | CC1CCCC(C)(C)CC1 | O=C1CNCS(=O)(=O)NC1 | 164.186 | 34.7992 | -1.9644 | 4 | 2 | 18 | 75.27 |
CN1N=CC(=N1)S(C)(=O)=O | Cn1ncc(S(C)(=O)=O)n1 | false | CC1CCC(C(C)(C)C)C1 | c1cn[nH]n1 | 161.186 | 34.1128 | -0.7814 | 5 | 0 | 17 | 64.85 |
CCC1(C)C=NOS1(=O)=O | CCC1(C)C=NOS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)CC=NO1 | 163.198 | 37.1928 | 0.5009 | 4 | 0 | 19 | 55.73 |
O=CC1=NC=C2N=CSN12 | O=Cc1ncc2ncsn12 | false | CCC1CCC2CCCC12 | c1nc2cncn2s1 | 153.166 | 36.2515 | 0.6033 | 5 | 0 | 13 | 47.26 |
CCC(CO)C1=NSN=N1 | CCC(CO)c1nnsn1 | false | CCC(CC)C1CCCC1 | c1nnsn1 | 159.214 | 37.8218 | 0.419 | 5 | 1 | 19 | 58.9 |
C=NN1CC(NC1=S)C#N | C=NN1CC(C#N)NC1=S | false | CCC1CC(C)C(CC)C1 | S=C1NCCN1 | 154.198 | 41.3897 | -0.31572 | 3 | 1 | 16 | 51.42 |
CC1=NC=C(C#N)S1(=O)=O | CC1=NC=C(C#N)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)C=CN=C1 | 156.166 | 35.7248 | 0.19818 | 4 | 0 | 14 | 70.29 |
COC=C(C=C)S(C)(=O)=O | C=CC(=COC)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 162.21 | 40.1328 | 0.7048 | 3 | 0 | 20 | 43.37 | |
CN1CCOC2=C1SN=C2 | CN1CCOc2cnsc21 | false | CC1CCCC2CCCC12 | c1nsc2c1OCCN2 | 156.21 | 40.879 | 0.9717 | 4 | 0 | 18 | 25.36 |
CCC1OC2=CSC(N)=C12 | CCC1Oc2csc(N)c21 | false | CCC1CC2CCC(C)C12 | c1scc2c1CO2 | 155.222 | 42.3914 | 2.1738 | 3 | 1 | 19 | 35.25 |
C=CC1=CC(=C)NC(=S)N1 | C=CC1=CC(=C)NC(=S)N1 | true | CCC1CC(C)CC(C)C1 | C=C1C=CNC(=S)N1 | 152.222 | 46.2894 | 1.0477 | 1 | 2 | 18 | 24.06 |
N=CN1CCNS(=O)(=O)C1 | N=CN1CCNS(=O)(=O)C1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CNCCN1 | 163.202 | 37.2792 | -1.21403 | 3 | 2 | 19 | 73.26 |
CC(C)S(=O)(=O)C1CC1C | CC1CC1S(=O)(=O)C(C)C | false | CC1CC1C(C)(C)C(C)C | C1CC1 | 162.254 | 41.6248 | 1.218 | 2 | 0 | 24 | 34.14 |
ON=C1CC2=C(O1)SC=C2 | ON=C1Cc2ccsc2O1 | false | CCC1CC2CCCC2C1 | N=C1Cc2ccsc2O1 | 155.178 | 37.8725 | 1.4707 | 4 | 1 | 15 | 41.82 |
CC(N)C1=NC(=NS1)C#C | C#Cc1nsc(C(C)N)n1 | false | CCC1CCC(C(C)C)C1 | c1ncsn1 | 153.21 | 40.4464 | 0.5391 | 4 | 1 | 17 | 51.8 |
NC1=CSC2=NCCCN12 | NC1=CSC2=NCCCN12 | true | CC1CCC2CCCCC12 | C1=CN2CCCN=C2S1 | 155.226 | 43.4864 | 0.5525 | 4 | 1 | 19 | 41.62 |
CN=C1SNC=C1CC=O | CN=c1s[nH]cc1CC=O | false | CCCC1CCCC1CC | N=c1cc[nH]s1 | 156.21 | 39.9247 | 0.3481 | 3 | 1 | 18 | 45.22 |
C=C(NS(=O)(=O)C=O)C#C | C#CC(=C)NS(=O)(=O)C=O | false | CCC(C)CC(C)(C)CC | 159.166 | 36.779 | -0.7571 | 3 | 1 | 15 | 63.24 | |
CCNC1=CC(=O)N(N)S1 | CCNc1cc(=O)n(N)s1 | false | CCCC1CC(C)C(C)C1 | O=c1ccs[nH]1 | 159.214 | 42.8931 | 0.0554 | 5 | 2 | 19 | 60.05 |
NC1=C2C=CON2C(=N)S1 | N=c1sc(N)c2ccon12 | false | CC1CC(C)C2CCCC12 | N=c1scc2ccon12 | 155.182 | 37.8071 | 0.65547 | 5 | 2 | 15 | 67.42 |
CCC1=CN=C(CCN)S1 | CCc1cnc(CCN)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 156.254 | 44.2504 | 1.2067 | 3 | 1 | 22 | 38.91 |
CNN1C(C)C2CN2C1=S | CNN1C(=S)N2CC2C1C | false | CCC1C(C)C2CC2C1C | S=C1NCC2CN12 | 157.242 | 43.4527 | -0.206 | 2 | 1 | 21 | 18.28 |
CN(N1CC1(C)C)C(N)=S | CN(C(N)=S)N1CC1(C)C | false | CC(C)C(C)C1CC1(C)C | C1CN1 | 159.258 | 45.3334 | 0.171 | 2 | 1 | 23 | 32.27 |
C=CC1=NN=C(CC#C)S1 | C#CCc1nnc(C=C)s1 | false | CCCC1CCC(CC)C1 | c1nncs1 | 150.206 | 42.537 | 1.3568 | 3 | 0 | 16 | 25.78 |
C#CCC=CC1=NC=NS1 | C#CCC=Cc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 150.206 | 42.393 | 1.5746 | 3 | 0 | 16 | 25.78 |
CON1C=CC(Cl)=C1C=C | C=Cc1c(Cl)ccn1OC | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 157.6 | 42.037 | 1.8429 | 2 | 0 | 18 | 14.16 |
N1C=CC(=C1)C1=CSC=C1 | c1cc(-c2ccsc2)c[nH]1 | false | C1CCC(C2CCCC2)C1 | c1cc(-c2ccsc2)c[nH]1 | 149.218 | 44.1057 | 2.7432 | 1 | 1 | 17 | 15.79 |
CC=CC1=CNSC1=NC | CC=Cc1c[nH]sc1=NC | false | CCCC1CCCC1CC | N=c1cc[nH]s1 | 154.238 | 44.8647 | 1.6398 | 2 | 1 | 20 | 28.15 |
CC=C1CN(N)C(=S)N1O | CC=C1CN(N)C(=S)N1O | true | CCC1CC(C)C(C)C1C | C=C1CNC(=S)N1 | 159.214 | 40.8739 | 0.0556 | 3 | 2 | 19 | 52.73 |
CC(C)C1=CN=C(CN)S1 | CC(C)c1cnc(CN)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 156.254 | 44.0944 | 1.7252 | 3 | 1 | 22 | 38.91 |
CCC1=CC(SN1C)=NN | CCc1cc(=NN)sn1C | false | CCC1CC(C)C(CC)C1 | N=c1cc[nH]s1 | 157.242 | 42.4184 | 0.4234 | 4 | 1 | 21 | 43.31 |
NS(=O)(=O)CCNCC#N | N#CCNCCS(N)(=O)=O | false | CCCCCCC(C)(C)C | 163.202 | 36.4569 | -1.61192 | 4 | 2 | 19 | 95.98 | |
CCCC1=C(Cl)C(C)=NS1 | CCCc1snc(C)c1Cl | false | CCCC1CCC(C)C1C | c1cnsc1 | 175.684 | 45.856 | 3.05742 | 2 | 0 | 20 | 12.89 |
CNCC(=C)N(C)C(N)=S | C=C(CNC)N(C)C(N)=S | false | CCCC(C)C(C)C(C)C | 159.258 | 47.6151 | -0.1051 | 2 | 2 | 23 | 41.29 | |
C=CC1NS(=O)(=O)C1C=O | C=CC1NS(=O)(=O)C1C=O | true | CCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 161.182 | 35.8925 | -0.9585 | 3 | 1 | 17 | 63.24 |
COC1=CC(=CS1)C1CO1 | COc1cc(C2CO2)cs1 | false | CCC1CCC(C2CC2)C1 | c1cc(C2CO2)cs1 | 156.206 | 39.564 | 1.828 | 3 | 0 | 18 | 21.76 |
C=CCNN1C=CSC1=N | C=CCNn1ccsc1=N | false | CCCCC1CCCC1C | N=c1[nH]ccs1 | 155.226 | 42.5884 | 0.75857 | 4 | 2 | 19 | 40.81 |
CNN1CCN(OC)C1=S | CNN1CCN(OC)C1=S | true | CCC1CCC(CC)C1C | S=C1NCCN1 | 161.23 | 42.0787 | -0.4153 | 3 | 1 | 21 | 27.74 |
CC1=NN(C=C1)S(O)(=O)=O | Cc1ccn(S(=O)(=O)O)n1 | false | CC1CCC(C(C)(C)C)C1 | c1cn[nH]c1 | 162.17 | 33.9106 | -0.15758 | 4 | 1 | 16 | 72.19 |
CC=CC1=CSC(=O)N1N | CC=Cc1csc(=O)n1N | false | CCCC1CCC(C)C1C | O=c1[nH]ccs1 | 156.21 | 43.4374 | 0.6567 | 4 | 1 | 18 | 48.02 |
NC1=C(O)C2=C(OCC2)S1 | Nc1sc2c(c1O)CCO2 | false | CC1CC2CCCC2C1C | c1cc2c(s1)OCC2 | 157.194 | 39.5952 | 0.9708 | 4 | 2 | 17 | 55.48 |
C=C1CCONS(=O)(=O)C1 | C=C1CCONS(=O)(=O)C1 | true | CC1CCCCC(C)(C)C1 | C=C1CCONS(=O)(=O)C1 | 163.198 | 36.6315 | -0.2027 | 3 | 1 | 19 | 55.4 |
CC(C)C1=CNS(=O)(=O)C1 | CC(C)C1=CNS(=O)(=O)C1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)CC=CN1 | 161.226 | 39.8435 | 0.4593 | 2 | 1 | 21 | 46.17 |
CCCC(O)C1=CSC=N1 | CCCC(O)c1cscn1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 157.238 | 41.9818 | 1.9766 | 3 | 1 | 21 | 33.12 |
CC1CC=CCNC(=S)N1 | CC1CC=CCNC(=S)N1 | true | CC1CCCCCC(C)C1 | S=C1NCC=CCCN1 | 156.254 | 46.9554 | 0.7989 | 1 | 2 | 22 | 24.06 |
CC1CS(=O)(=O)CC1CO | CC1CS(=O)(=O)CC1CO | true | CCC1CC(C)(C)CC1C | O=S1(=O)CCCC1 | 164.226 | 38.3936 | -0.3406 | 3 | 1 | 22 | 54.37 |
NC1CC1N(C=O)C(N)=S | NC(=S)N(C=O)C1CC1N | false | CCC(C(C)C)C1CC1C | C1CC1 | 159.214 | 41.0688 | -1.212 | 3 | 2 | 19 | 72.35 |
C=CCC1CCS(=O)(=O)O1 | C=CCC1CCS(=O)(=O)O1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CCCO1 | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
CC(C)C1=CC(C=O)=NS1 | CC(C)c1cc(C=O)ns1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 155.222 | 41.5905 | 2.079 | 3 | 0 | 19 | 29.96 |
CNC1=C(N)SC(C=O)=N1 | CNc1nc(C=O)sc1N | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 157.198 | 41.4606 | 0.5795 | 5 | 2 | 17 | 68.01 |
CC1=CC(OC=NN)=CS1 | Cc1cc(OC=NN)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 156.21 | 42.3634 | 1.33732 | 4 | 1 | 18 | 47.61 |
C#CC1=NSC2=C1OCO2 | C#Cc1nsc2c1OCO2 | false | CCC1CCC2CCCC12 | c1nsc2c1OCO2 | 153.162 | 36.172 | 0.8531 | 4 | 0 | 13 | 31.35 |
C=C1NS(=O)(=O)CN2CC12 | C=C1NS(=O)(=O)CN2CC12 | true | CC1CC(C)(C)CC2CC12 | C=C1NS(=O)(=O)CN2CC12 | 160.198 | 36.5565 | -0.9252 | 3 | 1 | 18 | 49.18 |
CN1CCCS(=O)(=O)C1=N | CN1CCCS(=O)(=O)C1=N | true | CC1CCCC(C)(C)C1C | N=C1NCCCS1(=O)=O | 162.214 | 38.7605 | -0.32853 | 3 | 1 | 20 | 61.23 |
CC1C(O)C=CN1C(N)=S | CC1C(O)C=CN1C(N)=S | true | CC(C)C1CCC(C)C1C | C1=CNCC1 | 158.226 | 43.2332 | -0.1913 | 2 | 2 | 20 | 49.49 |
CCOC1=NN=CC=C1Cl | CCOc1nnccc1Cl | false | CCCC1CCCCC1C | c1ccnnc1 | 158.588 | 38.211 | 1.5287 | 3 | 0 | 17 | 35.01 |
O=C1SNN=C1CC1CC1 | O=c1s[nH]nc1CC1CC1 | false | CC1CCCC1CC1CC1 | O=c1s[nH]nc1CC1CC1 | 156.21 | 39.1627 | 0.7839 | 3 | 1 | 18 | 45.75 |
CC1CC1(N)CS(O)(=O)=O | CC1CC1(N)CS(=O)(=O)O | false | CC1CC1(C)CC(C)(C)C | C1CC1 | 165.214 | 37.115 | -0.3885 | 3 | 2 | 21 | 80.39 |
CC1=CSC(C2CO2)=C1C | Cc1csc(C2CO2)c1C | false | CC1CCC(C2CC2)C1C | c1csc(C2CO2)c1 | 154.234 | 42.486 | 2.43624 | 2 | 0 | 20 | 12.53 |
CS(=O)(=O)C(C=O)=CC=O | CS(=O)(=O)C(C=O)=CC=O | true | CCCC(CC)C(C)(C)C | 162.166 | 35.0548 | -0.6873 | 4 | 0 | 16 | 68.28 | |
CCONC(=S)NC1CC1 | CCONC(=S)NC1CC1 | true | CCCCC(C)CC1CC1 | C1CC1 | 160.242 | 43.5174 | 0.5644 | 2 | 2 | 22 | 33.29 |
O=S1(=O)C=CNC2CCC12 | O=S1(=O)C=CNC2CCC21 | false | CC1(C)CCCC2CCC21 | O=S1(=O)C=CNC2CCC21 | 159.21 | 38.0055 | 0.0066 | 3 | 1 | 19 | 46.17 |
CN(C)C1=CN=CC=C1Cl | CN(C)c1cnccc1Cl | false | CC(C)C1CCCCC1C | c1ccncc1 | 156.616 | 43.574 | 1.801 | 2 | 0 | 19 | 16.13 |
COS(=O)(=O)C(C=C)=CN | C=CC(=CN)S(=O)(=O)OC | false | CCC(CC)C(C)(C)CC | 163.198 | 38.3962 | -0.0513 | 4 | 1 | 19 | 69.39 | |
NCC#CCNC(=S)NO | NCC#CCNC(=S)NO | true | CCCCCCC(C)CC | 159.214 | 42.3533 | -1.1982 | 3 | 4 | 19 | 70.31 | |
OC1C2OC3=C(N=CS3)C12 | OC1C2Oc3scnc3C12 | false | CC1C2CC3CCCC3C12 | c1nc2c(s1)OC1CC21 | 155.178 | 35.2778 | 0.3622 | 4 | 1 | 15 | 42.35 |
CNN=CC1=CSC(N)=C1 | CNN=Cc1csc(N)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 155.226 | 45.3851 | 0.8836 | 4 | 2 | 19 | 50.41 |
CCC1=NN2SC=NC2=C1 | CCc1cc2ncsn2n1 | false | CCC1CC2CCCC2C1 | c1cc2ncsn2n1 | 153.21 | 40.242 | 1.3532 | 4 | 0 | 17 | 30.19 |
O=S1(=O)OC2(CC2)CC=C1 | O=S1(=O)C=CCC2(CC2)O1 | false | CC1(C)CCCC2(CC2)C1 | O=S1(=O)C=CCC2(CC2)O1 | 160.194 | 35.7268 | 0.7828 | 3 | 0 | 18 | 43.37 |
CNN1N=C(SC1=O)C=C | C=Cc1nn(NC)c(=O)s1 | false | CCC1CC(C)C(CC)C1 | O=c1[nH]ncs1 | 157.198 | 41.7497 | 0.1211 | 5 | 1 | 17 | 46.92 |
CCS(=O)(=O)CCCC#N | CCS(=O)(=O)CCCC#N | true | CCCCCC(C)(C)CC | 161.226 | 39.1748 | 0.72488 | 3 | 0 | 21 | 57.93 | |
CN1C(=N)CC2=C1C=NS2 | CN1C(=N)Cc2sncc21 | false | CC1CC2CCCC2C1C | N=C1Cc2sncc2N1 | 153.21 | 41.9477 | 1.11267 | 3 | 1 | 17 | 39.98 |
ON=C1C=NC2=C1C=CS2 | ON=C1C=Nc2sccc21 | false | CCC1CCC2CCCC12 | N=C1C=Nc2sccc21 | 152.178 | 40.7945 | 1.6423 | 4 | 1 | 14 | 44.95 |
CC(C=O)S(=O)(=O)C1CC1 | CC(C=O)S(=O)(=O)C1CC1 | true | CCC(C)C(C)(C)C1CC1 | C1CC1 | 162.21 | 37.4678 | 0.151 | 3 | 0 | 20 | 51.21 |
CC(=CCCO)S(C)(=O)=O | CC(=CCCO)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 164.226 | 40.3036 | 0.3172 | 3 | 1 | 22 | 54.37 | |
CC1(CC1S(O)(=O)=O)C#C | C#CC1(C)CC1S(=O)(=O)O | false | CCC1(C)CC1C(C)(C)C | C1CC1 | 160.194 | 36.8936 | 0.286 | 2 | 1 | 18 | 54.37 |
CC(C)C(C)N(O)C(N)=S | CC(C)C(C)N(O)C(N)=S | true | CC(C)C(C)C(C)C(C)C | 162.258 | 44.7109 | 0.9657 | 2 | 2 | 24 | 49.49 | |
N=C1CS(=O)(=O)ONC=C1 | N=C1C=CNOS(=O)(=O)C1 | false | CC1CCCCC(C)(C)C1 | N=C1C=CNOS(=O)(=O)C1 | 162.17 | 34.8742 | -0.61553 | 5 | 2 | 16 | 79.25 |
CNS(=O)(=O)C(C)(O)CN | CNS(=O)(=O)C(C)(O)CN | true | CCC(C)(C)C(C)(C)CC | 168.218 | 37.6577 | -1.7972 | 4 | 3 | 22 | 92.42 | |
CC1NC1C#CS(N)(=O)=O | CC1NC1C#CS(N)(=O)=O | true | CC1CC1CCC(C)(C)C | C1CN1 | 160.198 | 37.2689 | -1.4039 | 3 | 2 | 18 | 82.1 |
OC1CC=CC2=C1N=CS2 | OC1CC=Cc2scnc21 | false | CC1CCCC2CCCC12 | C1=Cc2scnc2CC1 | 153.206 | 40.7248 | 1.5934 | 3 | 1 | 17 | 33.12 |
CC1CON2C=CC(Cl)=C12 | CC1COn2ccc(Cl)c21 | false | CC1CCC2CCC(C)C12 | c1cc2n(c1)OCC2 | 157.6 | 39.304 | 1.6872 | 2 | 0 | 18 | 14.16 |
CS(=O)(=O)CN=CNN=C | C=NNC=NCS(C)(=O)=O | false | CCCCCCC(C)(C)C | 163.202 | 40.8875 | -0.778 | 4 | 1 | 19 | 70.89 | |
OC1=CSC2=C1C1CC1C2 | Oc1csc2c1C1CC1C2 | false | CC1CCC2CC3CC3C12 | c1cc2c(s1)CC1CC21 | 152.218 | 40.5358 | 2.1133 | 2 | 1 | 18 | 20.23 |
CCC=COC1=CSC=C1 | CCC=COc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 154.234 | 44.378 | 3.0506 | 2 | 0 | 20 | 9.23 |
CC(C)(CN)C1=CSN=N1 | CC(C)(CN)c1csnn1 | false | CCC(C)(C)C1CCCC1 | c1csnn1 | 157.242 | 41.9894 | 0.7744 | 4 | 1 | 21 | 51.8 |
CC1CC1S(=O)(=O)N(C)C | CC1CC1S(=O)(=O)N(C)C | true | CC1CC1C(C)(C)C(C)C | C1CC1 | 163.242 | 40.1758 | 0.2862 | 2 | 0 | 23 | 37.38 |
CS(=O)(=O)C1C2NC1C=C2 | CS(=O)(=O)C1C2C=CC1N2 | false | CC(C)(C)C1C2CCC1C2 | C1=CC2CC1N2 | 159.21 | 38.4835 | -0.6902 | 3 | 1 | 19 | 46.17 |
N=C1NC(CC2CN2)=CS1 | N=c1[nH]c(CC2CN2)cs1 | false | CC1CCC(CC2CC2)C1 | N=c1[nH]c(CC2CN2)cs1 | 155.226 | 40.0191 | 0.06997 | 3 | 3 | 19 | 61.58 |
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