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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C1C2OCC3=C(SN=N3)C12 | C1OC2CC2c2snnc21 | false | C1CC2CCC3CC3C2C1 | C1OC2CC2c2snnc21 | 154.194 | 35.844 | 0.9242 | 4 | 0 | 16 | 35.01 |
CC(C)CCC1=CSN=C1 | CC(C)CCc1cnsc1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 155.266 | 45.273 | 2.7317 | 2 | 0 | 23 | 12.89 |
OC1=CN2C=CCN=C2S1 | OC1=CN2C=CCN=C2S1 | true | CC1CC2CCCCC2C1 | C1=CN2C=CSC2=NC1 | 154.194 | 41.5838 | 1.2754 | 4 | 1 | 16 | 35.83 |
CCCNNC(=S)N1CC1 | CCCNNC(=S)N1CC1 | true | CCCCCC(C)C1CC1 | C1CN1 | 159.258 | 45.6004 | 0.0911 | 2 | 2 | 23 | 27.07 |
CN1CC2NC(=S)NC2C1 | CN1CC2NC(=S)NC2C1 | true | CC1CC2CC(C)CC2C1 | S=C1NC2CNCC2N1 | 157.242 | 43.9424 | -0.8533 | 2 | 2 | 21 | 27.3 |
CC1=C(O)C2=C(S1)N=NN2 | Cc1sc2nn[nH]c2c1O | false | CC1CC2CCCC2C1C | c1cc2[nH]nnc2s1 | 155.182 | 38.1675 | 1.03342 | 4 | 2 | 15 | 61.8 |
NC(=S)NCC(=C)OC=C | C=COC(=C)CNC(N)=S | false | CCCC(C)CCC(C)C | 158.226 | 45.2101 | 0.4934 | 2 | 2 | 20 | 47.28 | |
NC1=C(N=CS1)C#CC=O | Nc1scnc1C#CC=O | false | CCCCC1CCCC1C | c1cscn1 | 152.178 | 39.4684 | 0.2757 | 4 | 1 | 14 | 55.98 |
NC(=S)N1C=CCCC=N1 | NC(=S)N1C=CCCC=N1 | true | CC(C)C1CCCCCC1 | C1=CNN=CCC1 | 155.226 | 45.4904 | 0.8253 | 2 | 1 | 19 | 41.62 |
CCNC1=C(N)NC=C1Cl | CCNc1c(Cl)c[nH]c1N | false | CCCC1C(C)CCC1C | c1cc[nH]c1 | 159.62 | 44.3788 | 1.6821 | 2 | 3 | 20 | 53.84 |
CC1=NCCOS(=O)(=O)N1 | CC1=NCCOS(=O)(=O)N1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)NC=NCCO1 | 164.186 | 35.9835 | -0.7306 | 4 | 1 | 18 | 67.76 |
CNC1=NC=C(Cl)C=C1C | CNc1ncc(Cl)cc1C | false | CCC1CCC(C)CC1C | c1ccncc1 | 156.616 | 43.5307 | 2.08512 | 2 | 1 | 19 | 24.92 |
O=S1(=O)OCCC11CCO1 | O=S1(=O)OCCC12CCO2 | false | CC1(C)CCCC12CCC2 | O=S1(=O)OCCC12CCO2 | 164.182 | 32.7888 | -0.1469 | 4 | 0 | 18 | 52.6 |
O=S1(=O)CNC2CON=C12 | O=S1(=O)CNC2CON=C21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CNC2CON=C21 | 162.17 | 34.0975 | -1.3258 | 5 | 1 | 16 | 67.76 |
O=C1SNC=C1NCC#C | C#CCNc1c[nH]sc1=O | false | CCCCC1CCCC1C | O=c1cc[nH]s1 | 154.194 | 42.2624 | 0.4815 | 3 | 2 | 16 | 44.89 |
CN=C1NC2=C(O1)SC=N2 | CN=c1[nH]c2ncsc2o1 | false | CCC1CC2CCCC2C1 | N=c1[nH]c2ncsc2o1 | 155.182 | 37.7237 | 0.7479 | 4 | 1 | 15 | 54.18 |
ClC1=CNC2=C(CO2)C1=N | N=c1c(Cl)c[nH]c2c1CO2 | false | CC1CCC2CCC2C1C | N=c1cc[nH]c2c1CO2 | 156.572 | 35.9894 | 1.03997 | 2 | 2 | 15 | 48.87 |
C1CC1C1NC2=NSN=C12 | C1CC1C1Nc2nsnc21 | false | C1CC2CC(C3CC3)C2C1 | C1CC1C1Nc2nsnc21 | 153.21 | 38.9967 | 1.4147 | 4 | 1 | 17 | 37.81 |
O=CC1C=CC2=C1C=NS2 | O=CC1C=Cc2sncc21 | false | CCC1CCC2CCCC12 | C1=Cc2sncc2C1 | 151.19 | 39.953 | 1.4524 | 3 | 0 | 15 | 29.96 |
CN(C(C)=O)C1=CC=NS1 | CC(=O)N(C)c1ccns1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 156.21 | 41.198 | 1.1258 | 3 | 0 | 18 | 33.2 |
CC1=C(Cl)C(=O)N(N)N=C1 | Cc1cnn(N)c(=O)c1Cl | false | CC1CCC(C)C(C)C1C | O=c1cccn[nH]1 | 159.576 | 38.3944 | -0.08108 | 4 | 1 | 16 | 60.91 |
CC1=NSC=C1CC1CC1 | Cc1nscc1CC1CC1 | false | CC1CCCC1CC1CC1 | c1nscc1CC1CC1 | 153.25 | 43.279 | 2.40402 | 2 | 0 | 21 | 12.89 |
NC(=S)NCC1(N)CCC1 | NC(=S)NCC1(N)CCC1 | true | CC(C)CCC1(C)CCC1 | C1CCC1 | 159.258 | 45.5575 | -0.299 | 2 | 3 | 23 | 64.07 |
CC(O)C1=C(N)SC(O)=C1 | CC(O)c1cc(O)sc1N | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 159.21 | 41.03 | 1.0892 | 4 | 3 | 19 | 66.48 |
CC#CCNS(=O)(=O)C=O | CC#CCNS(=O)(=O)C=O | true | CCCCCC(C)(C)CC | 161.182 | 37.123 | -0.8807 | 3 | 1 | 17 | 63.24 | |
CCC1=C(CO)NC(=O)S1 | CCc1sc(=O)[nH]c1CO | false | CCC1CC(C)CC1CC | O=c1[nH]ccs1 | 159.21 | 40.2405 | 0.4911 | 3 | 2 | 19 | 53.09 |
O=S(=O)(C#C)C1=NON=C1 | C#CS(=O)(=O)c1cnon1 | false | CCC(C)(C)C1CCCC1 | c1cnon1 | 158.138 | 30.3168 | -0.566 | 5 | 0 | 12 | 73.06 |
CCNCC1=CSC(N)=N1 | CCNCc1csc(N)n1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 157.242 | 43.9071 | 0.8348 | 4 | 2 | 21 | 50.94 |
OC1CC1C1CNC(=S)N1 | OC1CC1C1CNC(=S)N1 | true | CC1CCC(C2CC2C)C1 | S=C1NCC(C2CC2)N1 | 158.226 | 41.6382 | -0.7865 | 2 | 3 | 20 | 44.29 |
CC1(C)OS(=O)(=O)NC1=N | CC1(C)OS(=O)(=O)NC1=N | true | CC1CC(C)(C)CC1(C)C | N=C1COS(=O)(=O)N1 | 164.186 | 34.9462 | -0.39313 | 4 | 2 | 18 | 79.25 |
CC1OS(=O)(=O)C2NC12C | CC1OS(=O)(=O)C2NC12C | true | CC1CC(C)(C)C2CC12C | O=S1(=O)OCC2NC21 | 163.198 | 34.7955 | -0.5771 | 4 | 1 | 19 | 65.31 |
CC(C#C)C(N)S(N)(=O)=O | C#CC(C)C(N)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 162.214 | 39.0796 | -1.171 | 3 | 2 | 20 | 86.18 | |
N#CCC1=C(SC=C1)C#N | N#CCc1ccsc1C#N | false | CCCC1CCCC1CC | c1ccsc1 | 148.19 | 38.351 | 1.68586 | 3 | 0 | 14 | 47.58 |
CNC1=C(Cl)C(C)=CN1O | CNc1c(Cl)c(C)cn1O | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 160.604 | 40.9102 | 1.72892 | 3 | 2 | 19 | 37.19 |
CN1CC2=C(C)SC(O)=C12 | Cc1sc(O)c2c1CN2C | false | CC1CC(C)C2C(C)CC12 | c1scc2c1CN2 | 155.222 | 42.8278 | 1.71192 | 3 | 1 | 19 | 23.47 |
O=S1(=O)C=CC2=CC=CN12 | O=S1(=O)C=Cc2cccn21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)C=Cc2cccn21 | 155.178 | 37.7838 | 0.6503 | 3 | 0 | 15 | 39.07 |
CCS(=O)(=O)NNC(C)C | CCS(=O)(=O)NNC(C)C | true | CCC(C)(C)CCC(C)C | 166.246 | 40.8682 | -0.1613 | 3 | 2 | 24 | 58.2 | |
CC1=C(Cl)C=NC=NC1=O | Cc1c(Cl)cncnc1=O | false | CC1CCCCC(C)C1C | O=c1cccncn1 | 156.572 | 38.049 | 0.79862 | 3 | 0 | 15 | 42.85 |
CC1=COC2=C1NC(=O)S2 | Cc1coc2sc(=O)[nH]c12 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2ccoc2s1 | 155.178 | 39.4487 | 1.49102 | 3 | 1 | 15 | 46 |
OCCC1=NC(=CS1)C#C | C#Cc1csc(CCO)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 153.206 | 40.8388 | 0.6592 | 3 | 1 | 17 | 33.12 |
CN1C=CC2=C1C(=O)SN2 | Cn1ccc2[nH]sc(=O)c21 | false | CC1CCC2CCC(C)C12 | O=c1s[nH]c2cc[nH]c12 | 154.194 | 41.4167 | 0.9281 | 3 | 1 | 16 | 37.79 |
CON1C=C(C)SC1=NN | COn1cc(C)sc1=NN | false | CCC1CC(C)CC1CC | N=c1[nH]ccs1 | 159.214 | 39.3004 | -0.30918 | 5 | 1 | 19 | 52.54 |
CC1CN1C1=CSC(=O)N1 | CC1CN1c1csc(=O)[nH]1 | false | CC1CCC(C2CC2C)C1 | O=c1[nH]c(N2CC2)cs1 | 156.21 | 41.7477 | 0.6449 | 3 | 1 | 18 | 35.87 |
CC1OS(=O)(=O)C=CC1=C | C=C1C=CS(=O)(=O)OC1C | false | CC1CCC(C)(C)CC1C | C=C1C=CS(=O)(=O)OC1 | 160.194 | 37.7468 | 0.8048 | 3 | 0 | 18 | 43.37 |
C=CC1=C2C=CSN2C=N1 | C=Cc1ncn2sccc12 | false | CCC1CCC2CCCC12 | c1cc2cncn2s1 | 150.206 | 43.16 | 2.0388 | 3 | 0 | 16 | 17.3 |
CC(C)C1=C(C=O)C=CS1 | CC(C)c1sccc1C=O | false | CCC1CCCC1C(C)C | c1ccsc1 | 154.234 | 43.7955 | 2.684 | 2 | 0 | 20 | 17.07 |
C=NOCS(=O)(=O)C1CN1 | C=NOCS(=O)(=O)C1CN1 | true | CCCCC(C)(C)C1CC1 | C1CN1 | 164.186 | 36.2115 | -1.0798 | 5 | 1 | 18 | 77.67 |
C=CC1C2CNC(=S)NC12 | C=CC1C2CNC(=S)NC12 | true | CCC1C2CCC(C)CC12 | S=C1NCC2CC2N1 | 154.238 | 44.7014 | 0.2647 | 1 | 2 | 20 | 24.06 |
OC1=C2C(OC2=CS1)C#C | C#CC1Oc2csc(O)c21 | false | CCC1CC2CCC(C)C12 | c1scc2c1CO2 | 152.174 | 38.1858 | 1.5204 | 3 | 1 | 14 | 29.46 |
CCC1=C(CC)N=C(N)S1 | CCc1nc(N)sc1CC | false | CCC1CC(C)CC1CC | c1cscn1 | 156.254 | 45.2824 | 1.8501 | 3 | 1 | 22 | 38.91 |
NCC1C=CC2=CSN=C12 | NCC1C=Cc2csnc21 | false | CCC1CCC2CCCC12 | C1=Cc2csnc2C1 | 152.222 | 42.9434 | 1.2122 | 3 | 1 | 18 | 38.91 |
CN1C=CCCN(O)C1=S | CN1C=CCCN(O)C1=S | true | CC1CCCCC(C)C1C | S=C1NC=CCCN1 | 158.226 | 42.6105 | 0.8117 | 2 | 1 | 20 | 26.71 |
CC1=C2C(N)CNC2=NS1 | Cc1snc2c1C(N)CN2 | false | CC1CCC2CCC(C)C12 | c1snc2c1CCN2 | 155.226 | 42.2691 | 0.87682 | 4 | 2 | 19 | 50.94 |
S1C=CC=C1C1=NN=CS1 | c1csc(-c2nncs2)c1 | false | C1CCC(C2CCCC2)C1 | c1csc(-c2nncs2)c1 | 168.246 | 43.222 | 2.2666 | 4 | 0 | 14 | 25.78 |
CCCC1=NSN=C1NC | CCCc1nsnc1NC | false | CCCC1CCCC1CC | c1cnsn1 | 157.242 | 43.4507 | 1.5323 | 4 | 1 | 21 | 37.81 |
CC1(CCCS1(=O)=O)C=C | C=CC1(C)CCCS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)CCCC1 | 160.238 | 41.6228 | 1.1397 | 2 | 0 | 22 | 34.14 |
CNC1=CC(N)=C(NC)S1 | CNc1cc(N)c(NC)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 157.242 | 47.8248 | 1.4137 | 4 | 3 | 21 | 50.08 |
OCC=C1CNNS1(=O)=O | O=S1(=O)NNCC1=CCO | false | CCCC1CCCC1(C)C | C=C1CNNS1(=O)=O | 164.186 | 35.227 | -1.6998 | 4 | 3 | 18 | 78.43 |
CC(C#N)C1=NC(C)=NS1 | Cc1nsc(C(C)C#N)n1 | false | CCC(C)C1CCC(C)C1 | c1ncsn1 | 153.21 | 38.674 | 1.4736 | 4 | 0 | 17 | 49.57 |
NC1=CC=C(Cl)C(N)=C1O | Nc1ccc(Cl)c(N)c1O | false | CC1CCC(C)C(C)C1C | c1ccccc1 | 158.588 | 41.9416 | 1.21 | 3 | 3 | 17 | 72.27 |
O=S1(=O)C=CCCC2CC12 | O=S1(=O)C=CCCC2CC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)C=CCCC2CC21 | 158.222 | 39.1888 | 1.0972 | 2 | 0 | 20 | 34.14 |
CCN1C(=N)CN(C)C1=S | CCN1C(=N)CN(C)C1=S | true | CCC1C(C)CC(C)C1C | N=C1CNC(=S)N1 | 157.242 | 45.3347 | 0.51587 | 2 | 1 | 21 | 30.33 |
COC(CO)C1=NSC=C1 | COC(CO)c1ccsn1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 159.21 | 38.9498 | 0.8229 | 4 | 1 | 19 | 42.35 |
CC(=CC=C)C1=NSC=N1 | C=CC=C(C)c1ncsn1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 152.222 | 43.757 | 2.1274 | 3 | 0 | 18 | 25.78 |
CC1=CCCN(N)C(=S)N1 | CC1=CCCN(N)C(=S)N1 | true | CC1CCCC(C)C(C)C1 | S=C1NC=CCCN1 | 157.242 | 45.0011 | 0.3441 | 2 | 2 | 21 | 41.29 |
CN(C=NO)C1=CSC=C1 | CN(C=NO)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 156.21 | 43.0005 | 1.6018 | 3 | 1 | 18 | 35.83 |
CC1=C(N)C=C2SC=CN12 | Cc1c(N)cc2sccn12 | false | CC1CC2CCCC2C1C | c1cc2sccn2c1 | 152.222 | 44.4234 | 1.89142 | 3 | 1 | 18 | 30.43 |
COC1=NN2C=CSC2=N1 | COc1nc2sccn2n1 | false | CCC1CC2CCCC2C1 | c1nc2sccn2n1 | 155.182 | 37.416 | 0.7994 | 5 | 0 | 15 | 39.42 |
ON=C1NS(=O)(=O)CC1=C | C=C1CS(=O)(=O)NC1=NO | false | CCC1CC(C)(C)CC1C | C=C1CS(=O)(=O)NC1=N | 162.17 | 35.284 | -0.7367 | 4 | 2 | 16 | 78.76 |
O=S1(=O)OC(C#N)C2CC12 | N#CC1OS(=O)(=O)C2CC12 | false | CCC1CC(C)(C)C2CC12 | O=S1(=O)OCC2CC21 | 159.166 | 31.3008 | -0.37292 | 4 | 0 | 15 | 67.16 |
CC1(ON=CS1(=O)=O)C=C | C=CC1(C)ON=CS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)C=NOC1 | 161.182 | 37.0988 | 0.2769 | 4 | 0 | 17 | 55.73 |
C#CC1=CSC2=C1SN=C2 | C#Cc1csc2cnsc12 | false | CCC1CCC2CCCC12 | c1cc2sncc2s1 | 165.242 | 45.432 | 2.3391 | 3 | 0 | 13 | 12.89 |
CC(C)CNNS(N)(=O)=O | CC(C)CNNS(N)(=O)=O | true | CC(C)CCCC(C)(C)C | 167.234 | 39.0836 | -1.0599 | 3 | 3 | 23 | 84.22 | |
N=C1OC2=C(SC=C2)N=N1 | N=c1nnc2sccc2o1 | false | CC1CCC2CCCC2C1 | N=c1nnc2sccc2o1 | 153.166 | 35.5357 | 0.76377 | 5 | 1 | 13 | 62.77 |
CNC1=CSC(=N1)C1CO1 | CNc1csc(C2CO2)n1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CO2)n1 | 156.21 | 40.3537 | 1.2561 | 4 | 1 | 18 | 37.45 |
CC1=CSC2=C1C=C(O)N2 | Cc1csc2[nH]c(O)cc12 | false | CC1CC2CCC(C)C2C1 | c1cc2ccsc2[nH]1 | 153.206 | 42.5775 | 2.24342 | 2 | 2 | 17 | 36.02 |
CNC1=C(C)SN=C1CO | CNc1c(CO)nsc1C | false | CCC1CCC(C)C1CC | c1cnsc1 | 158.226 | 42.3205 | 0.98552 | 4 | 2 | 20 | 45.15 |
NN(C=CCC#C)C(N)=S | C#CCC=CN(N)C(N)=S | false | CCCCCC(C)C(C)C | 155.226 | 45.4018 | -0.0573 | 2 | 2 | 19 | 55.28 | |
CC=CCN1SC(=O)C=C1 | CC=CCn1ccc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1cc[nH]s1 | 155.222 | 43.393 | 1.4859 | 3 | 0 | 19 | 22 |
NC1C2CC2C2=C1SN=C2 | NC1c2sncc2C2CC12 | false | CC1C2CCCC2C2CC12 | c1nsc2c1C1CC1C2 | 152.222 | 39.8904 | 1.26 | 3 | 1 | 18 | 38.91 |
NCC1=CS(=O)(=O)NC1=N | N=C1NS(=O)(=O)C=C1CN | false | CCC1CC(C)(C)CC1C | N=C1C=CS(=O)(=O)N1 | 161.186 | 36.9196 | -1.26073 | 4 | 3 | 17 | 96.04 |
OC1=C2OC(CC=C2)=C1Cl | Oc1c2oc(c1Cl)CC=C2 | false | CC1C2CCCC(C2)C1C | C1=Cc2ccc(o2)C1 | 156.568 | 38.1208 | 2.2079 | 2 | 1 | 15 | 33.37 |
NCC(N)C1=C(O)SC=C1 | NCC(N)c1ccsc1O | false | CCC(C)C1CCCC1C | c1ccsc1 | 158.226 | 41.9666 | 0.4122 | 4 | 3 | 20 | 72.27 |
NS(=O)(=O)C1C=COC=C1 | NS(=O)(=O)C1C=COC=C1 | true | CC(C)(C)C1CCCCC1 | C1=COC=CC1 | 161.182 | 36.2602 | -0.2989 | 3 | 1 | 17 | 69.39 |
CCCN=C(C)NC(N)=S | CCCN=C(C)NC(N)=S | true | CCCCC(C)CC(C)C | 159.258 | 48.1881 | 0.648 | 2 | 2 | 23 | 50.41 | |
S=C(NC=CC#N)N1CC1 | N#CC=CNC(=S)N1CC1 | false | CCCCCC(C)C1CC1 | C1CN1 | 153.21 | 42.0597 | 0.21378 | 2 | 1 | 17 | 38.83 |
CC1=CSN2C=CCN=C12 | CC1=CSN2C=CCN=C12 | true | CC1CCC2CCCCC12 | C1=CN2SC=CC2=NC1 | 152.222 | 44.629 | 1.7798 | 3 | 0 | 18 | 15.6 |
CC(CC#C)CS(N)(=O)=O | C#CCC(C)CS(N)(=O)=O | false | CCCC(C)CC(C)(C)C | 161.226 | 40.5882 | -0.0657 | 2 | 1 | 21 | 60.16 | |
C1CC=C(O1)C1=NC=CS1 | C1=C(c2nccs2)OCC1 | false | C1CCC(C2CCCC2)C1 | C1=C(c2nccs2)OCC1 | 153.206 | 40.66 | 1.9043 | 3 | 0 | 17 | 22.12 |
O=S1(=O)NCC2(CC12)C#C | C#CC12CNS(=O)(=O)C1C2 | false | CCC12CCC(C)(C)C1C2 | O=S1(=O)NCC2CC21 | 157.194 | 36.5935 | -0.6887 | 2 | 1 | 17 | 46.17 |
NC1=C(C=C(O)S1)C1CC1 | Nc1sc(O)cc1C1CC1 | false | CC1CC(C)C(C2CC2)C1 | c1cc(C2CC2)cs1 | 155.222 | 42.3712 | 1.9133 | 3 | 2 | 19 | 46.25 |
OCC1=C(CC#C)SN=C1 | C#CCc1sncc1CO | false | CCCC1CCCC1CC | c1cnsc1 | 153.206 | 40.5738 | 0.8111 | 3 | 1 | 17 | 33.12 |
OCC1=CC(O)S(=O)(=O)C1 | O=S1(=O)CC(CO)=CC1O | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CC=CC1 | 164.182 | 34.9624 | -1.3481 | 4 | 2 | 18 | 74.6 |
CC1NC1S(=O)(=O)C(C)=C | C=C(C)S(=O)(=O)C1NC1C | false | CC1CC1C(C)(C)C(C)C | C1CN1 | 161.226 | 40.1195 | 0.2526 | 3 | 1 | 21 | 56.08 |
O=C1NC(=NS1)C#CC#C | C#CC#Cc1nsc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]cns1 | 150.162 | 38.4457 | -0.1839 | 3 | 1 | 12 | 45.75 |
CCC(=O)C1CNS1(=O)=O | CCC(=O)C1CNS1(=O)=O | true | CCC(C)C1CCC1(C)C | O=S1(=O)CCN1 | 163.198 | 36.0085 | -0.7329 | 3 | 1 | 19 | 63.24 |
C=C1CN=C2SC=NN2C1 | C=C1CN=C2SC=NN2C1 | true | CC1CCC2CCCC2C1 | C=C1CN=C2SC=NN2C1 | 153.21 | 44.231 | 0.9043 | 4 | 0 | 17 | 27.96 |
CC1(CN)CS(=O)(=O)NO1 | CC1(CN)CS(=O)(=O)NO1 | true | CCC1(C)CCC(C)(C)C1 | O=S1(=O)CCON1 | 166.202 | 35.4669 | -1.4316 | 4 | 2 | 20 | 81.42 |
N=C1NC(=CS1(=O)=O)C#N | N#CC1=CS(=O)(=O)C(=N)N1 | false | CCC1CC(C)C(C)(C)C1 | N=C1NC=CS1(=O)=O | 157.154 | 33.4782 | -0.69585 | 4 | 2 | 13 | 93.81 |
OC1=C2C(=C)CNC2=CS1 | C=C1CNc2csc(O)c21 | false | CC1CCC2CCC(C)C12 | C=C1CNc2cscc21 | 153.206 | 43.5075 | 1.8924 | 3 | 2 | 17 | 32.26 |
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