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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1CN=C2SNC=C12 | CCC1CN=C2SNC=C21 | false | CCC1CCC2CCCC12 | C1=C2CCN=C2SN1 | 154.238 | 44.8927 | 1.56 | 3 | 1 | 20 | 24.39 |
COS(=O)(=O)C(=C)CC=C | C=CCC(=C)S(=O)(=O)OC | false | CCCC(C)C(C)(C)CC | 162.21 | 39.8828 | 1.0524 | 3 | 0 | 20 | 43.37 | |
OCC=CC1=COC=C1Cl | OCC=Cc1cocc1Cl | false | CCCCC1CCCC1C | c1ccoc1 | 158.584 | 39.8378 | 1.9385 | 2 | 1 | 17 | 33.37 |
CC1=CN=C(N)C(Cl)=C1C | Cc1cnc(N)c(Cl)c1C | false | CC1CCC(C)C(C)C1C | c1ccncc1 | 156.616 | 43.1334 | 1.93404 | 2 | 1 | 19 | 38.91 |
O1C2C=CC1C1=C2SC=C1 | C1=CC2OC1c1ccsc12 | false | C1CC2C3CCC(C3)C2C1 | C1=CC2OC1c1ccsc12 | 150.202 | 40.026 | 2.4303 | 2 | 0 | 16 | 9.23 |
CC1OC1C1COS1(=O)=O | CC1OC1C1COS1(=O)=O | true | CC1CC1C1CCC1(C)C | O=S1(=O)OCC1C1CO1 | 164.182 | 32.9948 | -0.4977 | 4 | 0 | 18 | 55.9 |
N=CN1CC=CCNC1=S | N=CN1CC=CCNC1=S | true | CCC1CCCCCC1C | S=C1NCC=CCN1 | 155.226 | 45.2304 | 0.33977 | 2 | 2 | 19 | 39.12 |
NCC1=COC2=C1C=CS2 | NCc1coc2sccc12 | false | CCC1CCC2CCCC12 | c1cc2ccsc2o1 | 153.206 | 41.9824 | 1.953 | 3 | 1 | 17 | 39.16 |
C=CC1CCCOS1(=O)=O | C=CC1CCCOS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CCCCO1 | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
CC(=O)CC1=C(Cl)C=CO1 | CC(=O)Cc1occc1Cl | false | CC(C)CC1CCCC1C | c1ccoc1 | 158.584 | 38.103 | 2.0645 | 2 | 0 | 17 | 30.21 |
CC(N)(C1CO1)S(N)(=O)=O | CC(N)(C1CO1)S(N)(=O)=O | true | CC(C)(C)C(C)(C)C1CC1 | C1CO1 | 166.202 | 35.4396 | -1.6514 | 4 | 2 | 20 | 98.71 |
CCC(C)ONC(=S)NN | CCC(C)ONC(=S)NN | true | CCC(C)CCC(C)CC | 163.246 | 43.8948 | 0.0543 | 3 | 3 | 23 | 59.31 | |
CC1=C2NC(C#N)C2=CS1 | Cc1scc2c1NC2C#N | false | CCC1CC2C(C)CCC12 | c1scc2c1CN2 | 150.206 | 41.0327 | 2.0467 | 3 | 1 | 16 | 35.82 |
O=S(=O)(CC#N)C#CC#C | C#CC#CS(=O)(=O)CC#N | false | CCCCC(C)(C)CCC | 153.162 | 36.0088 | -0.48112 | 3 | 0 | 13 | 57.93 | |
CNS(=O)(=O)C(N)C1CC1 | CNS(=O)(=O)C(N)C1CC1 | true | CCC(C)(C)C(C)C1CC1 | C1CC1 | 164.23 | 38.6789 | -0.7696 | 3 | 2 | 22 | 72.19 |
NC1C=CC2=C1OC=C2Cl | NC1C=Cc2c(Cl)coc21 | false | CC1CCC2C(C)CCC12 | C1=Cc2ccoc2C1 | 155.584 | 39.6804 | 1.9596 | 2 | 1 | 16 | 39.16 |
NC(C=C)C1CS(=O)(=O)O1 | C=CC(N)C1CS(=O)(=O)O1 | false | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCO1 | 163.198 | 36.8322 | -0.7717 | 4 | 1 | 19 | 69.39 |
CC1C2CN2C2=C1SC=N2 | CC1c2scnc2N2CC12 | false | CC1C2CCCC2C2CC12 | c1nc2c(s1)CC1CN21 | 152.222 | 41.663 | 1.4488 | 3 | 0 | 18 | 15.9 |
C=C1NS(=O)(=O)CC1C#N | C=C1NS(=O)(=O)CC1C#N | true | CCC1CC(C)(C)CC1C | C=C1CCS(=O)(=O)N1 | 158.182 | 35.1655 | -0.42712 | 3 | 1 | 16 | 69.96 |
CC#CCCNNC(N)=S | CC#CCCNNC(N)=S | true | CCCCCCCC(C)C | 157.242 | 45.9908 | -0.2624 | 2 | 3 | 21 | 50.08 | |
COC(C)S(=O)(=O)C=CC | CC=CS(=O)(=O)C(C)OC | false | CCCC(C)(C)C(C)CC | 164.226 | 40.2048 | 0.9272 | 3 | 0 | 22 | 43.37 | |
O=C1CCC2=C(C1)SC=N2 | O=C1CCc2ncsc2C1 | false | CC1CCC2CCCC2C1 | O=C1CCc2ncsc2C1 | 153.206 | 39.146 | 1.2009 | 3 | 0 | 17 | 29.96 |
NC1CC1C1=C(O)SC=C1 | NC1CC1c1ccsc1O | false | CC1CCCC1C1CC1C | c1cc(C2CC2)cs1 | 155.222 | 41.3172 | 1.2683 | 3 | 2 | 19 | 46.25 |
CC1=C(CNC1)S(C)(=O)=O | CC1=C(S(C)(=O)=O)CNC1 | false | CC1CCCC1C(C)(C)C | C1=CCNC1 | 161.226 | 40.4135 | -0.0918 | 3 | 1 | 21 | 46.17 |
OC1=C(Cl)C2=C(N1)C=CC2 | Oc1[nH]c2c(c1Cl)CC=C2 | false | CC1CC2CCCC2C1C | C1=Cc2[nH]ccc2C1 | 155.584 | 40.2055 | 1.943 | 1 | 2 | 16 | 36.02 |
C1OC2=C(CC=C1)N=NS2 | C1=CCc2nnsc2OC1 | false | C1CCC2CCCC2CC1 | C1=CCc2nnsc2OC1 | 154.194 | 38.248 | 1.0292 | 4 | 0 | 16 | 35.01 |
CCCN(C)C1=NSC=N1 | CCCN(C)c1ncsn1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 157.242 | 43.47 | 1.3843 | 4 | 0 | 21 | 29.02 |
NCC1=CNC(C#C)=C1Cl | C#Cc1[nH]cc(CN)c1Cl | false | CCC1CCC(CC)C1C | c1cc[nH]c1 | 154.6 | 41.6291 | 1.1081 | 1 | 2 | 17 | 41.81 |
COCCCS(=O)(=O)C=C | C=CS(=O)(=O)CCCOC | false | CCCCCC(C)(C)CC | 164.226 | 40.4768 | 0.5812 | 3 | 0 | 22 | 43.37 | |
O=S(=O)(CC#C)OCC#C | C#CCOS(=O)(=O)CC#C | false | CCCCC(C)(C)CCC | 158.178 | 37.4048 | -0.4008 | 3 | 0 | 16 | 43.37 | |
CC1=CSC2=C(C)C=CN12 | Cc1ccn2c(C)csc12 | false | CC1CCC2C(C)CCC12 | c1cc2sccn2c1 | 151.234 | 44.748 | 2.61764 | 2 | 0 | 19 | 4.41 |
CC1C(O)C2=C(O)SN=C12 | CC1c2nsc(O)c2C1O | false | CC1CCC2C(C)C(C)C12 | c1snc2c1CC2 | 157.194 | 37.1536 | 0.9992 | 4 | 2 | 17 | 53.35 |
NC(=S)N1CCCC2CN12 | NC(=S)N1CCCC2CN21 | false | CC(C)C1CCCC2CC21 | C1CNN2CC2C1 | 157.242 | 43.2194 | -0.075 | 2 | 1 | 21 | 32.27 |
N=C1SNC=C1C1COC1 | N=c1s[nH]cc1C1COC1 | false | CC1CCCC1C1CCC1 | N=c1s[nH]cc1C1COC1 | 156.21 | 38.0844 | 0.66947 | 3 | 2 | 18 | 48.87 |
O=S1(=O)NNC2(CC2)C=C1 | O=S1(=O)C=CC2(CC2)NN1 | false | CC1(C)CCC2(CC1)CC2 | O=S1(=O)C=CC2(CC2)NN1 | 160.198 | 36.2962 | -0.5297 | 3 | 2 | 18 | 58.2 |
CC1=NC2=CNSC2=NO1 | CC1=NC2=CNSC2=NO1 | true | CC1CCC2CCCC2C1 | C1=NC2=CNSC2=NO1 | 155.182 | 40.4387 | 0.8413 | 5 | 1 | 15 | 45.98 |
CC(C)C1=CSC(C=C)=C1 | C=Cc1cc(C(C)C)cs1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 152.262 | 48.499 | 3.5145 | 1 | 0 | 22 | 0 |
COC1CS(=O)(=O)NC=C1 | COC1C=CNS(=O)(=O)C1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CCC=CN1 | 163.198 | 36.8595 | -0.5519 | 3 | 1 | 19 | 55.4 |
CC(C)(C=C)S(=O)(=O)C=O | C=CC(C)(C)S(=O)(=O)C=O | false | CCC(C)(C)C(C)(C)CC | 162.21 | 39.9463 | 0.556 | 3 | 0 | 20 | 51.21 | |
CN1N=CC(=C)N(O)C1=S | C=C1C=NN(C)C(=S)N1O | false | CC1CCC(C)C(C)C1C | C=C1C=NNC(=S)N1 | 157.198 | 41.6185 | 0.4074 | 3 | 1 | 17 | 39.07 |
CON(C(N)=S)C(=N)C#C | C#CC(=N)N(OC)C(N)=S | false | CCC(C)C(CC)C(C)C | 157.198 | 42.1931 | -0.29613 | 3 | 2 | 17 | 62.34 | |
CC1NC2=NSC=C2C1N | CC1Nc2nscc2C1N | false | CC1CC2CCCC2C1C | c1snc2c1CCN2 | 155.226 | 42.1271 | 0.9569 | 4 | 2 | 19 | 50.94 |
ON1C=NCC2=C1SC=C2 | ON1C=NCc2ccsc21 | false | CC1CCCC2CCCC12 | C1=NCc2ccsc2N1 | 154.194 | 40.7805 | 1.4856 | 4 | 1 | 16 | 35.83 |
CC1C=CS(=O)(=O)CN1C | CC1C=CS(=O)(=O)CN1C | true | CC1CCC(C)(C)CC1C | O=S1(=O)C=CCNC1 | 161.226 | 40.1518 | 0.2063 | 3 | 0 | 21 | 37.38 |
CN1C(C)=NC2=CSN=C12 | Cc1nc2csnc2n1C | false | CC1CC2CCCC2C1C | c1nc2csnc2[nH]1 | 153.21 | 41.123 | 1.33822 | 4 | 0 | 17 | 30.71 |
OCC1C=CC2=C1N=NS2 | OCC1C=Cc2snnc21 | false | CCC1CCC2CCCC12 | C1=Cc2snnc2C1 | 154.194 | 38.7698 | 0.6408 | 4 | 1 | 16 | 46.01 |
CC1=C(O)SC(CN)=C1Cl | Cc1c(O)sc(CN)c1Cl | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 177.656 | 43.6222 | 1.87422 | 3 | 2 | 18 | 46.25 |
NC1=CC=C(S1)C1COC1 | Nc1ccc(C2COC2)s1 | false | CC1CCC(C2CCC2)C1 | c1csc(C2COC2)c1 | 155.222 | 42.2914 | 1.4441 | 3 | 1 | 19 | 35.25 |
CNC1=NOC(=N)C=C1Cl | CNc1noc(=N)cc1Cl | false | CCC1CCC(C)CC1C | N=c1cccno1 | 159.576 | 36.9144 | 0.84917 | 4 | 2 | 16 | 61.91 |
NN=C1OC2=C(S1)C=CC2 | NN=c1oc2c(s1)C=CC2 | false | CCC1CC2CCCC2C1 | N=c1oc2c(s1)C=CC2 | 154.194 | 39.0734 | 0.6848 | 4 | 1 | 16 | 51.52 |
CCC1=NN=C(C)S1(=O)=O | CCC1=NN=C(C)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)C=NN=C1 | 160.198 | 39.7548 | 0.5567 | 4 | 0 | 18 | 58.86 |
S=C1NC2CC(N1)C1CC21 | S=C1NC2CC(N1)C1CC21 | true | CC1CC2CC(C1)C1CC21 | S=C1NC2CC(N1)C1CC21 | 154.238 | 42.6594 | 0.2411 | 1 | 2 | 20 | 24.06 |
NCC(N)C(=C)S(O)(=O)=O | C=C(C(N)CN)S(=O)(=O)O | false | CCC(C)C(C)C(C)(C)C | 166.202 | 37.7184 | -1.3261 | 4 | 3 | 20 | 106.41 | |
O=S1(=O)NOCC2CCC12 | O=S1(=O)NOCC2CCC21 | false | CC1(C)CCCC2CCC21 | O=S1(=O)NOCC2CCC21 | 163.198 | 34.5195 | -0.3704 | 3 | 1 | 19 | 55.4 |
CCC1CN2C=CSC2=N1 | CCC1CN2C=CSC2=N1 | true | CCC1CC2CCCC2C1 | C1=CN2CCN=C2S1 | 154.238 | 44.951 | 1.6546 | 3 | 0 | 20 | 15.6 |
C=CC#CC1=CSC(=O)S1 | C=CC#Cc1csc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1sccs1 | 168.242 | 45.541 | 1.7073 | 3 | 0 | 14 | 17.07 |
CCC(=C)N1SC=CC1=N | C=C(CC)n1sccc1=N | false | CCC(C)C1CCCC1C | N=c1ccs[nH]1 | 154.238 | 43.7847 | 1.90977 | 3 | 1 | 20 | 28.78 |
NCC#CC=CS(O)(=O)=O | NCC#CC=CS(=O)(=O)O | false | CCCCCCC(C)(C)C | 161.182 | 37.519 | -0.65 | 3 | 2 | 17 | 80.39 | |
C1C2CN1C1=C(N2)C=NS1 | c1nsc2c1NC1CN2C1 | false | C1CC2CC3CC(C3)C2C1 | c1nsc2c1NC1CN2C1 | 153.21 | 41.7377 | 0.7572 | 4 | 1 | 17 | 28.16 |
CCC12CC1N(N)C(=S)N2 | CCC12CC1N(N)C(=S)N2 | true | CCC12CC(C)C(C)C1C2 | S=C1NC2CC2N1 | 157.242 | 43.1871 | -0.0287 | 2 | 2 | 21 | 41.29 |
CC(CC1=NSC=C1)C#C | C#CC(C)Cc1ccsn1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 151.234 | 43.815 | 1.9549 | 2 | 0 | 19 | 12.89 |
CC(C)N(C)S(=O)(=O)NN | CC(C)N(C)S(=O)(=O)NN | true | CCC(C)(C)C(C)C(C)C | 167.234 | 39.1419 | -0.9653 | 3 | 2 | 23 | 75.43 | |
NC1=C(COC1)S(N)(=O)=O | NC1=C(S(N)(=O)=O)COC1 | false | CC1CCCC1C(C)(C)C | C1=CCOC1 | 164.186 | 35.1396 | -1.5246 | 4 | 2 | 18 | 95.41 |
OC1CN2C(=S)NCC2=C1 | OC1C=C2CNC(=S)N2C1 | false | CC1CC2CCC(C)C2C1 | S=C1NCC2=CCCN12 | 156.21 | 41.3965 | -0.5651 | 2 | 2 | 18 | 35.5 |
CC(O)C1=C(C)SC(N)=N1 | Cc1sc(N)nc1C(C)O | false | CC1CC(C)C(C(C)C)C1 | c1cscn1 | 158.226 | 41.8972 | 1.08702 | 4 | 2 | 20 | 59.14 |
CC1=CCNS(=O)(=O)CO1 | CC1=CCNS(=O)(=O)CO1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)COC=CCN1 | 163.198 | 36.6315 | -0.2027 | 3 | 1 | 19 | 55.4 |
O=CN=C1SN=C2CCN12 | O=CN=c1snc2n1CC2 | false | CCCC1CCC2CCC12 | N=c1snc2n1CC2 | 155.182 | 35.435 | -0.4422 | 4 | 0 | 15 | 47.25 |
CCN(CC=C)C(=S)NO | C=CCN(CC)C(=S)NO | false | CCCC(CC)C(C)CC | 160.242 | 44.9642 | 0.758 | 2 | 2 | 22 | 35.5 | |
OC1=CN=NC2=C1SN=C2 | Oc1cnnc2cnsc12 | false | CC1CCCC2CCCC12 | c1cc2sncc2nn1 | 153.166 | 36.8748 | 0.7919 | 5 | 1 | 13 | 58.9 |
S=C1NCC(CC#N)=NN1 | N#CCC1=NNC(=S)NC1 | false | CCCC1CCC(C)CC1 | S=C1NCC=NN1 | 154.198 | 41.4014 | -0.26622 | 3 | 2 | 16 | 60.21 |
O=S1(=O)CC(CC#N)C=C1 | N#CCC1C=CS(=O)(=O)C1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CCC1 | 157.194 | 36.6468 | 0.45838 | 3 | 0 | 17 | 57.93 |
C=CCC12CC1NC(=S)N2 | C=CCC12CC1NC(=S)N2 | true | CCCC12CC(C)CC1C2 | S=C1NC2CC2N1 | 154.238 | 44.8194 | 0.5513 | 1 | 2 | 20 | 24.06 |
NS(=O)(=O)C(ON=C)C#C | C#CC(ON=C)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 162.17 | 36.3622 | -1.1336 | 4 | 1 | 16 | 81.75 | |
S=C1NCC=C2OCCN12 | S=C1NCC=C2OCCN12 | true | CC1CCCC2CCCC12 | S=C1NCC=C2OCCN12 | 156.21 | 41.3417 | 0.0481 | 2 | 1 | 18 | 24.5 |
CS(=O)(=O)CC1CCCN1 | CS(=O)(=O)CC1CCCN1 | true | CC(C)(C)CC1CCCC1 | C1CCNC1 | 163.242 | 40.7355 | -0.217 | 3 | 1 | 23 | 46.17 |
CCNC(=S)N(N)C(C)=O | CCNC(=S)N(N)C(C)=O | true | CCCC(C)C(C)C(C)C | 161.23 | 42.9821 | -0.397 | 3 | 2 | 21 | 58.36 | |
CC1CON=CNC(=S)N1 | CC1CON=CNC(=S)N1 | true | CC1CCCCCC(C)C1 | S=C1NC=NOCCN1 | 159.214 | 42.7754 | -0.1875 | 3 | 2 | 19 | 45.65 |
CON=CN1CCS1(=O)=O | CON=CN1CCS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CCN1 | 164.186 | 35.9938 | -0.7785 | 4 | 0 | 18 | 58.97 |
CC1C(C)=CC2=C1C=NS2 | CC1=Cc2sncc2C1C | false | CC1CC2CCCC2C1C | C1=Cc2sncc2C1 | 151.234 | 44.18 | 2.6635 | 2 | 0 | 19 | 12.89 |
CC1CN1C1=CSC(N)=C1 | CC1CN1c1csc(N)c1 | false | CC1CCC(C2CC2C)C1 | c1cc(N2CC2)cs1 | 154.238 | 45.5394 | 1.5388 | 3 | 1 | 20 | 29.03 |
COC=CC#CS(N)(=O)=O | COC=CC#CS(N)(=O)=O | true | CCCCCCC(C)(C)C | 161.182 | 37.0322 | -0.6041 | 3 | 1 | 17 | 69.39 | |
CCC=CC1=NSC(=O)N1 | CCC=Cc1nsc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]cns1 | 156.21 | 42.0597 | 1.2546 | 3 | 1 | 18 | 45.75 |
O=C1NC2=C(S1)C(=O)C=C2 | O=C1C=Cc2[nH]c(=O)sc21 | false | CC1CC2CCC(C)C2C1 | O=C1C=Cc2[nH]c(=O)sc21 | 153.162 | 38.3042 | 0.6459 | 3 | 1 | 13 | 49.93 |
O=S1(=O)CCN2N=NC=C12 | O=S1(=O)CCn2nncc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CCn2nncc21 | 159.17 | 32.0748 | -0.9346 | 5 | 0 | 15 | 64.85 |
CCC1=CC2=C(C1)N=CS2 | CCC1=Cc2scnc2C1 | false | CCC1CC2CCCC2C1 | C1=Cc2scnc2C1 | 151.234 | 44.086 | 2.4926 | 2 | 0 | 19 | 12.89 |
CC1=CC=C(Cl)C2=C1CO2 | Cc1ccc(Cl)c2c1CO2 | false | CC1CCC(C)C2CCC12 | c1ccc2c(c1)CO2 | 154.596 | 40.521 | 2.54082 | 1 | 0 | 17 | 9.23 |
CCC1CN1CS(N)(=O)=O | CCC1CN1CS(N)(=O)=O | true | CCC1CC1CC(C)(C)C | C1CN1 | 164.23 | 38.7592 | -0.6734 | 3 | 1 | 22 | 63.17 |
CCNC1=CSC(NC)=C1 | CCNc1csc(NC)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 156.254 | 48.0294 | 2.2216 | 3 | 2 | 22 | 24.06 |
CNCCCS(=O)(=O)C=C | C=CS(=O)(=O)CCCNC | false | CCCCCC(C)(C)CC | 163.242 | 42.5275 | 0.1542 | 3 | 1 | 23 | 46.17 | |
CC1OC2CC(C2)S1(=O)=O | CC1OC2CC(C2)S1(=O)=O | true | CC1CC2CC(C2)C1(C)C | O=S1(=O)COC2CC1C2 | 162.21 | 36.2768 | 0.3084 | 3 | 0 | 20 | 43.37 |
C1CC(C=C1)C1=NSC=N1 | C1=CC(c2ncsn2)CC1 | false | C1CCC(C2CCCC2)C1 | C1=CC(c2ncsn2)CC1 | 152.222 | 41.024 | 1.9717 | 3 | 0 | 18 | 25.78 |
OC1C=CNC(=S)NC1=N | N=C1NC(=S)NC=CC1O | false | CC1CCCC(C)C(C)C1 | N=C1CC=CNC(=S)N1 | 157.198 | 41.7429 | -0.68403 | 3 | 4 | 17 | 68.14 |
CC(C(C)(C)N)S(N)(=O)=O | CC(C(C)(C)N)S(N)(=O)=O | true | CC(C(C)(C)C)C(C)(C)C | 166.246 | 40.8356 | -0.5993 | 3 | 2 | 24 | 86.18 | |
CCNC(=S)N1CCCO1 | CCNC(=S)N1CCCO1 | true | CCCC(C)C1CCCC1 | C1CNOC1 | 160.242 | 43.5497 | 0.5181 | 2 | 1 | 22 | 24.5 |
CNC(=N)C1=CSN=C1C | CNC(=N)c1csnc1C | false | CCC(C)C1CCCC1C | c1cnsc1 | 155.226 | 42.7394 | 0.99629 | 3 | 2 | 19 | 48.77 |
CCS(=O)(=O)CC(O)C=C | C=CC(O)CS(=O)(=O)CC | false | CCC(C)CC(C)(C)CC | 164.226 | 40.5316 | -0.032 | 3 | 1 | 22 | 54.37 | |
C1CN=C(N1)C1=CSN=C1 | c1nscc1C1=NCCN1 | false | C1CCC(C2CCCC2)C1 | c1nscc1C1=NCCN1 | 153.21 | 41.5207 | 0.4929 | 4 | 1 | 17 | 37.28 |
O1C=NN=CC2=C1SC=C2 | C1=NN=Cc2ccsc2O1 | false | C1CCC2CCCC2CC1 | C1=NN=Cc2ccsc2O1 | 152.178 | 41.033 | 1.5027 | 4 | 0 | 14 | 33.95 |
CCC1=CSC(=C1)C(C)O | CCc1csc(C(C)O)c1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 156.25 | 44.3308 | 2.3638 | 2 | 1 | 22 | 20.23 |
CC1=CC(C)=C(S1)C1CC1 | Cc1cc(C)c(C2CC2)s1 | false | CC1CC(C)C(C2CC2)C1 | c1csc(C2CC2)c1 | 152.262 | 45.768 | 3.24234 | 1 | 0 | 22 | 0 |
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