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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1CC(C1)C1=CC=NS1 | CC1CC(c2ccns2)C1 | false | CC1CC(C2CCCC2)C1 | c1cc(C2CCC2)sn1 | 153.25 | 43.253 | 2.6566 | 2 | 0 | 21 | 12.89 |
ClC1=COC=C1NCC=O | O=CCNc1cocc1Cl | false | CCCCC1CCCC1C | c1ccoc1 | 159.572 | 38.2717 | 1.5438 | 3 | 1 | 16 | 42.24 |
CC=C1CC2=CSN=C2O1 | CC=C1Cc2csnc2O1 | false | CCC1CC2CCCC2C1 | C=C1Cc2csnc2O1 | 153.206 | 40.203 | 1.9818 | 3 | 0 | 17 | 22.12 |
NCC1CC1C1=CN=NS1 | NCC1CC1c1cnns1 | false | CCC1CC1C1CCCC1 | c1nnsc1C1CC1 | 155.226 | 39.8114 | 0.6003 | 4 | 1 | 19 | 51.8 |
NC(=S)NC(=CC#C)C#N | C#CC=C(C#N)NC(N)=S | false | CCCC(CC)CC(C)C | 151.194 | 42.4501 | -0.13972 | 2 | 2 | 15 | 61.84 | |
CNN=C1SC=C(C)N1C | CNN=c1scc(C)n1C | false | CCCC1CCC(C)C1C | N=c1[nH]ccs1 | 157.242 | 42.6497 | 0.43012 | 4 | 1 | 21 | 29.32 |
ClC1=CN=CN2N=CC=C12 | Clc1cncn2nccc12 | false | CC1CCCC2CCCC12 | c1cc2ccnn2cn1 | 153.572 | 37.997 | 1.3827 | 3 | 0 | 14 | 30.19 |
OC1=CC2=C(NC(=O)C2)S1 | O=C1Cc2cc(O)sc2N1 | false | CC1CC2CC(C)CC2C1 | O=C1Cc2ccsc2N1 | 155.178 | 38.3175 | 0.9483 | 3 | 2 | 15 | 49.33 |
CC1OS(=O)(=O)C(N)C=C1 | CC1C=CC(N)S(=O)(=O)O1 | false | CC1CCC(C)C(C)(C)C1 | O=S1(=O)CC=CCO1 | 163.198 | 36.5822 | -0.4241 | 4 | 1 | 19 | 69.39 |
COCCC1=NNC(=N)S1 | COCCc1n[nH]c(=N)s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ncs1 | 159.214 | 37.8994 | 0.13957 | 4 | 2 | 19 | 61.76 |
CC1=C(N)C(Cl)=C(CO)N1 | Cc1[nH]c(CO)c(Cl)c1N | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 160.604 | 40.8749 | 1.05102 | 2 | 3 | 19 | 62.04 |
ClC1=COC2=NC=NC2=C1 | Clc1coc2ncnc-2c1 | false | CC1CCC2CCCC2C1 | c1coc2ncnc-2c1 | 154.556 | 35.93 | 1.8278 | 3 | 0 | 13 | 38.92 |
CC1(NCCS1(=O)=O)C#N | CC1(C#N)NCCS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)CCNC1 | 160.198 | 35.8075 | -0.75582 | 4 | 1 | 18 | 69.96 |
OCC12CC(C1)S(=O)(=O)O2 | O=S1(=O)OC2(CO)CC1C2 | false | CCC12CC(C1)C(C)(C)C2 | O=S1(=O)OC2CC1C2 | 164.182 | 32.8436 | -0.7601 | 4 | 1 | 18 | 63.6 |
CCCCC1CNS1(=O)=O | CCCCC1CNS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CCN1 | 163.242 | 40.2355 | 0.4782 | 2 | 1 | 23 | 46.17 |
CCN=C1C=C(N)SN1O | CCN=c1cc(N)sn1O | false | CCCC1CC(C)CC1C | N=c1ccs[nH]1 | 159.214 | 40.0099 | 0.2897 | 5 | 2 | 19 | 63.54 |
S=C1NCCN1CC1CN1 | S=C1NCCN1CC1CN1 | true | CC1CCCC1CC1CC1 | S=C1NCCN1CC1CN1 | 157.242 | 43.9644 | -0.8517 | 2 | 2 | 21 | 37.21 |
CN1CC(=O)CNNC1=S | CN1CC(=O)CNNC1=S | true | CC1CCCC(C)C(C)C1 | O=C1CNNC(=S)NC1 | 159.214 | 41.3734 | -1.12 | 3 | 2 | 19 | 44.37 |
CC(C1CO1)C1=CN=CS1 | CC(c1cncs1)C1CO1 | false | CC(C1CCCC1)C1CC1 | c1ncc(CC2CO2)s1 | 155.222 | 40.269 | 1.6454 | 3 | 0 | 19 | 25.42 |
C=CC1C(=C)OCS1(=O)=O | C=CC1C(=C)OCS1(=O)=O | true | CCC1C(C)CCC1(C)C | C=C1CS(=O)(=O)CO1 | 160.194 | 37.9968 | 0.4572 | 3 | 0 | 18 | 43.37 |
CN=C1NC(=O)N(S1)C=C | C=Cn1sc(=NC)[nH]c1=O | false | CCC1CC(C)C(CC)C1 | N=c1[nH]c(=O)[nH]s1 | 157.198 | 40.8037 | -0.1311 | 4 | 1 | 17 | 50.15 |
NC(=S)NCCC(=C)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 | |
CNCCN1SC=CC1=O | CNCCn1sccc1=O | false | CCCCC1CCCC1C | O=c1ccs[nH]1 | 158.226 | 42.5057 | 0.1292 | 4 | 1 | 20 | 34.03 |
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 |
OC1=CSC(=N1)C1CNC1 | Oc1csc(C2CNC2)n1 | false | CC1CCC(C2CCC2)C1 | c1csc(C2CNC2)n1 | 156.21 | 39.3895 | 0.5355 | 4 | 2 | 18 | 45.15 |
CCC1=NSC=C1OC=C | C=COc1csnc1CC | false | CCCC1CCCC1CC | c1cnsc1 | 155.222 | 42.317 | 2.2278 | 3 | 0 | 19 | 22.12 |
CCN1OCCNS1(=O)=O | CCN1OCCNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)NCCON1 | 166.202 | 35.2545 | -0.9121 | 3 | 1 | 20 | 58.64 |
CC1NC(=S)NCCC1O | CC1NC(=S)NCCC1O | true | CC1CCCC(C)C(C)C1 | S=C1NCCCCN1 | 160.242 | 43.8222 | -0.3964 | 2 | 3 | 22 | 44.29 |
NNC1=NSC=C1CCO | NNc1nscc1CCO | false | CCCC1CCCC1CC | c1cnsc1 | 159.214 | 40.7139 | -0.0365 | 5 | 3 | 19 | 71.17 |
CCC(C)NC(=S)N1CC1 | CCC(C)NC(=S)N1CC1 | true | CCC(C)CC(C)C1CC1 | C1CN1 | 158.27 | 47.0597 | 0.975 | 1 | 1 | 24 | 15.04 |
CC1=NOC=C1S(N)(=O)=O | Cc1nocc1S(N)(=O)=O | false | CC1CCCC1C(C)(C)C | c1cnoc1 | 162.17 | 32.6132 | -0.36958 | 4 | 1 | 16 | 86.19 |
O=S1(=O)NC2CC2CC=C1 | O=S1(=O)C=CCC2CC2N1 | false | CC1(C)CCCC2CC2C1 | O=S1(=O)C=CCC2CC2N1 | 159.21 | 37.7075 | 0.2117 | 2 | 1 | 19 | 46.17 |
OCS(=O)(=O)C1=NNCC1 | O=S(=O)(CO)C1=NNCC1 | false | CCC(C)(C)C1CCCC1 | C1=NNCC1 | 164.186 | 36.0603 | -1.3422 | 5 | 2 | 18 | 78.76 |
CCC1=NNC(=S)NC1C | CCC1=NNC(=S)NC1C | true | CCC1CCC(C)CC1C | S=C1NCC=NN1 | 157.242 | 46.0574 | 0.6186 | 2 | 2 | 21 | 36.42 |
CN1NC2=CSN=C2C1=O | Cn1[nH]c2csnc2c1=O | false | CC1CC2CCCC2C1C | O=c1[nH][nH]c2csnc12 | 155.182 | 39.2117 | 0.3231 | 4 | 1 | 15 | 50.68 |
CC(=O)C1=NSC(=C1)C#N | CC(=O)c1cc(C#N)sn1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 152.178 | 36.8335 | 1.21738 | 4 | 0 | 14 | 53.75 |
OC1CS(=O)(=O)NCC=C1 | O=S1(=O)CC(O)C=CCN1 | false | CC1CCCCC(C)(C)C1 | O=S1(=O)CCC=CCN1 | 163.198 | 36.9363 | -1.1635 | 3 | 2 | 19 | 66.4 |
CC1=NN(OC=C)C(=N)S1 | C=COn1nc(C)sc1=N | false | CCCC1CC(C)CC1C | N=c1[nH]ncs1 | 157.198 | 37.4727 | 0.30459 | 5 | 1 | 17 | 50.9 |
C1COCC2=C(C1)SC=C2 | c1cc2c(s1)CCCOC2 | false | C1CCC2CCCC2CC1 | c1cc2c(s1)CCCOC2 | 154.234 | 42.296 | 2.2109 | 2 | 0 | 20 | 9.23 |
O=C1SN(NC2CC2)N=C1 | O=c1cnn(NC2CC2)s1 | false | CC1CCC(CC2CC2)C1 | O=c1cnn(NC2CC2)s1 | 157.198 | 38.7567 | 0.0107 | 5 | 1 | 17 | 46.92 |
OC1C=NN(C=C)S1(=O)=O | C=CN1N=CC(O)S1(=O)=O | false | CCC1CCC(C)C1(C)C | O=S1(=O)CC=NN1 | 162.17 | 35.4546 | -0.9205 | 4 | 1 | 16 | 69.97 |
C=CCNS(=O)(=O)CC#C | C#CCS(=O)(=O)NCC=C | false | CCCCC(C)(C)CCC | 159.21 | 40.8195 | -0.275 | 2 | 1 | 19 | 46.17 | |
CCC1=CSC(C=C)=C1Cl | C=Cc1scc(CC)c1Cl | false | CCC1CCC(CC)C1C | c1ccsc1 | 172.68 | 48.798 | 3.6069 | 1 | 0 | 19 | 0 |
ON1SC2=C(NCC2)C1=N | N=c1c2c(sn1O)CCN2 | false | CC1CC2CCCC2C1C | N=c1[nH]sc2c1NCC2 | 157.198 | 37.5419 | 0.23437 | 5 | 3 | 17 | 61.04 |
CC(NC(C)=O)S(C)(=O)=O | CC(=O)NC(C)S(C)(=O)=O | false | CC(C)CC(C)C(C)(C)C | 165.214 | 38.1225 | -0.4869 | 3 | 1 | 21 | 63.24 | |
CC1CNCC2=C1N=CS2 | CC1CNCc2scnc21 | false | CC1CCCC2CCCC12 | c1nc2c(s1)CNCC2 | 154.238 | 42.2357 | 1.3498 | 3 | 1 | 20 | 24.92 |
ON1C(=N)C2CC2NC1=S | N=C1C2CC2NC(=S)N1O | false | CC1CC2CC2C(C)C1C | N=C1NC(=S)NC2CC12 | 157.198 | 38.9809 | -0.06853 | 3 | 3 | 17 | 59.35 |
CC1=C(CCN)NC(=N)S1 | Cc1sc(=N)[nH]c1CCN | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 157.242 | 42.0198 | 0.36529 | 3 | 3 | 21 | 65.66 |
CC1=C(O)C2=CSC=C2O1 | Cc1oc2cscc2c1O | false | CC1CC2CCCC2C1C | c1cc2cscc2o1 | 154.19 | 40.4928 | 2.50832 | 3 | 1 | 16 | 33.37 |
CCC1=NOC(C=C)=C1Cl | C=Cc1onc(CC)c1Cl | false | CCC1CCC(CC)C1C | c1cnoc1 | 157.6 | 40.982 | 2.5334 | 2 | 0 | 18 | 26.03 |
CC(C)NC1=NNC(=O)S1 | CC(C)Nc1n[nH]c(=O)s1 | false | CC(C)CC1CCC(C)C1 | O=c1[nH]ncs1 | 159.214 | 41.4934 | 0.6517 | 4 | 2 | 19 | 57.78 |
COC1=CC=C(S1)C(C)=O | COc1ccc(C(C)=O)s1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 156.206 | 40.8755 | 1.9593 | 3 | 0 | 18 | 26.3 |
CC1N(C)CC2=C1C=CS2 | CC1c2ccsc2CN1C | false | CC1CC2CCCC2C1C | c1cc2c(s1)CNC2 | 153.25 | 44.201 | 2.2545 | 2 | 0 | 21 | 3.24 |
NC1=NC2=C(O1)C(N)=CS2 | Nc1nc2scc(N)c2o1 | false | CC1CC2CCC(C)C2C1 | c1nc2sccc2o1 | 155.182 | 40.7108 | 1.0537 | 5 | 2 | 15 | 78.07 |
CNC1=NSC2=C1COC2 | CNc1nsc2c1COC2 | false | CCC1CCC2CCCC12 | c1nsc2c1COC2 | 156.21 | 40.1537 | 1.215 | 4 | 1 | 18 | 34.15 |
CNC1=NC(CC=O)=CS1 | CNc1nc(CC=O)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 156.21 | 41.4287 | 0.9262 | 4 | 1 | 18 | 41.99 |
C=CN1CCCCNC1=S | C=CN1CCCCNC1=S | true | CCC1CCCCCC1C | S=C1NCCCCN1 | 156.254 | 46.7377 | 1.1002 | 1 | 1 | 22 | 15.27 |
OC1C2CC1C1=NSC=C21 | OC1C2CC1c1nscc12 | false | CC1C2CC1C1CCCC21 | c1snc2c1C1CC2C1 | 153.206 | 38.2198 | 1.0885 | 3 | 1 | 17 | 33.12 |
CC=C(CN)N(O)C(N)=S | CC=C(CN)N(O)C(N)=S | true | CCC(CC)C(C)C(C)C | 161.23 | 43.2223 | -0.2163 | 3 | 3 | 21 | 75.51 | |
OC1CC=CCS(=O)(=O)C1 | O=S1(=O)CC=CCC(O)C1 | false | CC1CCCCC(C)(C)C1 | O=S1(=O)CC=CCCC1 | 162.21 | 38.4176 | -0.278 | 3 | 1 | 20 | 54.37 |
OC(CS(=O)(=O)C=O)C=C | C=CC(O)CS(=O)(=O)C=O | false | CCC(C)CC(C)(C)CC | 164.182 | 36.7411 | -0.8617 | 4 | 1 | 18 | 71.44 | |
ON=C1C=NC2=C1C=NS2 | ON=C1C=Nc2sncc21 | false | CCC1CCC2CCCC12 | N=C1C=Nc2sncc21 | 153.166 | 38.5895 | 1.0373 | 5 | 1 | 13 | 57.84 |
CC1(CO1)C1=C(O)C=CS1 | CC1(c2sccc2O)CO1 | false | CC1CCCC1C1(C)CC1 | c1csc(C2CO2)c1 | 156.206 | 39.2878 | 1.6991 | 3 | 1 | 18 | 32.76 |
CC#CCS(=O)(=O)N(C)O | CC#CCS(=O)(=O)N(C)O | true | CCCCC(C)(C)C(C)C | 163.198 | 36.7863 | -0.3395 | 3 | 1 | 19 | 57.61 | |
ClC1=COC2=C1OCCC2 | Clc1coc2c1OCCC2 | false | CC1CCC2CCCCC12 | c1cc2c(o1)CCCO2 | 158.584 | 37.534 | 2.258 | 2 | 0 | 17 | 22.37 |
CNCS(=O)(=O)C#CC#N | CNCS(=O)(=O)C#CC#N | true | CCCCC(C)(C)CCC | 158.182 | 36.2355 | -0.93742 | 4 | 1 | 16 | 69.96 | |
CS(=O)(=O)C=C1NC=NN1 | CS(=O)(=O)C=C1NC=NN1 | true | CC(C)(C)CC1CCCC1 | C=C1NC=NN1 | 161.186 | 37.6902 | -1.034 | 5 | 2 | 17 | 70.56 |
CCS(=O)(=O)C1COC=C1 | CCS(=O)(=O)C1C=COC1 | false | CCC(C)(C)C1CCCC1 | C1=COCC1 | 162.21 | 38.3408 | 0.3336 | 3 | 0 | 20 | 43.37 |
CNNS(=O)(=O)C1OC1C | CNNS(=O)(=O)C1OC1C | true | CCCC(C)(C)C1CC1C | C1CO1 | 166.202 | 35.4502 | -1.215 | 4 | 2 | 20 | 70.73 |
O=S1(=O)CCOCC2NC12 | O=S1(=O)CCOCC2NC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)CCOCC2NC21 | 163.198 | 35.3175 | -1.2707 | 4 | 1 | 19 | 65.31 |
C#CC1=C2N=CSC2=CN1 | C#Cc1[nH]cc2scnc12 | false | CCC1CCC2CCCC12 | c1nc2c[nH]cc2s1 | 148.19 | 41.9057 | 1.6057 | 2 | 1 | 14 | 28.68 |
NCC1=CC=C(S1)C(N)=N | N=C(N)c1ccc(CN)s1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 155.226 | 43.2265 | 0.49087 | 3 | 3 | 19 | 75.89 |
CC1=C2NS(=O)(=O)C2=CO1 | Cc1occ2c1NS2(=O)=O | false | CC1CCC2C1CC2(C)C | O=S1(=O)Nc2cocc21 | 159.166 | 34.2535 | 0.70222 | 3 | 1 | 15 | 59.31 |
ClC1=CN=NC(=N)C(Cl)=C1 | N=c1nncc(Cl)cc1Cl | false | CC1CCCC(C)C(C)C1 | N=c1ccccnn1 | 176.006 | 37.9067 | 1.26287 | 3 | 1 | 13 | 49.63 |
CN1CC1C1=CNC=C1Cl | CN1CC1c1c[nH]cc1Cl | false | CC1CCCC1C1CC1C | c1cc(C2CN2)c[nH]1 | 156.616 | 41.1737 | 1.6546 | 1 | 1 | 19 | 18.8 |
OC1C=CNS(=O)(=O)C=C1 | O=S1(=O)C=CC(O)C=CN1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)C=CCC=CN1 | 161.182 | 36.3423 | -0.6923 | 3 | 2 | 17 | 66.4 |
CCCN(C(N)=O)C(N)=S | CCCN(C(N)=O)C(N)=S | true | CCCC(C(C)C)C(C)C | 161.23 | 43.3658 | 0.0207 | 2 | 2 | 21 | 72.35 | |
CC1=C(N)N2N=CSC2=C1 | Cc1cc2scnn2c1N | false | CC1CC2CCCC2C1C | c1cc2scnn2c1 | 153.21 | 42.2184 | 1.28642 | 4 | 1 | 17 | 43.32 |
CN(C(N)=S)C1=NC=CO1 | CN(C(N)=S)c1ncco1 | false | CC(C)C(C)C1CCCC1 | c1cocn1 | 157.198 | 41.6914 | 0.3544 | 3 | 1 | 17 | 55.29 |
NC1=CSC2=C1CCC=C2 | Nc1csc2c1CCC=C2 | false | CC1CCC2CCCCC12 | C1=Cc2sccc2CC1 | 151.234 | 46.0864 | 2.2897 | 2 | 1 | 19 | 26.02 |
CCC1CC2=NSC=C2N1 | CCC1Cc2nscc2N1 | false | CCC1CC2CCCC2C1 | c1snc2c1NCC2 | 154.238 | 43.5197 | 1.8897 | 3 | 1 | 20 | 24.92 |
C=CS(=O)(=O)C1CC=NN1 | C=CS(=O)(=O)C1CC=NN1 | true | CCC(C)(C)C1CCCC1 | C1=NNCC1 | 160.198 | 39.1495 | -0.1501 | 4 | 1 | 18 | 58.53 |
CCOS(=O)(=O)C=CNC | CCOS(=O)(=O)C=CNC | true | CCCCC(C)(C)CCC | 165.214 | 38.7455 | 0.0433 | 4 | 1 | 21 | 55.4 | |
NC1C(CO)C1NC(N)=S | NC(=S)NC1C(N)C1CO | false | CCC1C(C)C1CC(C)C | C1CC1 | 161.23 | 42.2603 | -1.8624 | 3 | 4 | 21 | 84.3 |
CC1CCCNS(=O)(=O)C1 | CC1CCCNS(=O)(=O)C1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)CCCCCN1 | 163.242 | 40.1875 | 0.3357 | 2 | 1 | 23 | 46.17 |
CCC1=C(N)SC(C=C)=C1 | C=Cc1cc(CC)c(N)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 153.25 | 48.2004 | 2.5357 | 2 | 1 | 21 | 26.02 |
NC1=C(Cl)C(=CS1)C1CN1 | Nc1scc(C2CN2)c1Cl | false | CC1CCC(C2CC2)C1C | c1cc(C2CN2)cs1 | 174.656 | 44.4851 | 1.628 | 3 | 2 | 17 | 47.96 |
CNC1=C(C)SC(=C1)C#N | CNc1cc(C#N)sc1C | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 152.222 | 43.3177 | 1.9699 | 3 | 1 | 18 | 35.82 |
C=C(NC=O)C1=NSC=N1 | C=C(NC=O)c1ncsn1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 155.182 | 38.1427 | 0.2548 | 4 | 1 | 15 | 54.88 |
CON(C(N)=S)C(C)=NC | CN=C(C)N(OC)C(N)=S | false | CCC(C)C(CC)C(C)C | 161.23 | 44.6664 | 0.1416 | 3 | 1 | 21 | 50.85 | |
C=CN(C=O)C(=S)NN=C | C=CN(C=O)C(=S)NN=C | true | CCCC(C)C(CC)CC | 157.198 | 43.3827 | 0.0784 | 3 | 1 | 17 | 44.7 | |
CCCC1=CSN=C1C=C | C=Cc1nscc1CCC | false | CCCC1CCCC1CC | c1cnsc1 | 153.25 | 46.2 | 2.7386 | 2 | 0 | 21 | 12.89 |
O=S1(=O)C=NNCC11CN1 | O=S1(=O)C=NNCC12CN2 | false | CC1(C)CCCCC12CC2 | O=S1(=O)C=NNCC12CN2 | 161.186 | 36.1482 | -1.7528 | 5 | 2 | 17 | 80.47 |
NCCC=CC1=NN=CS1 | NCCC=Cc1nncs1 | false | CCCCCC1CCCC1 | c1nncs1 | 155.226 | 42.6144 | 0.9001 | 4 | 1 | 19 | 51.8 |
CN1CCC(NC1=S)C=C | C=CC1CCN(C)C(=S)N1 | false | CCC1CCC(C)C(C)C1 | S=C1NCCCN1 | 156.254 | 46.9657 | 0.751 | 1 | 1 | 22 | 15.27 |
CCC1=CC=C(S1)C1CN1 | CCc1ccc(C2CN2)s1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CN2)c1 | 153.25 | 44.4407 | 1.9548 | 2 | 1 | 21 | 21.94 |
CC=NNS(=O)(=O)N(C)C | CC=NNS(=O)(=O)N(C)C | true | CCCCC(C)(C)C(C)C | 165.218 | 39.9085 | -0.6119 | 3 | 1 | 21 | 61.77 | |
CC(=C)OS(=O)(=O)OC=C | C=COS(=O)(=O)OC(=C)C | false | CCCC(C)(C)CC(C)C | 164.182 | 36.1008 | 0.9415 | 4 | 0 | 18 | 52.6 | |
CC(C=C)=CS(=O)(=O)NN | C=CC(C)=CS(=O)(=O)NN | false | CCC(C)CC(C)(C)CC | 162.214 | 40.1969 | -0.1307 | 3 | 2 | 20 | 72.19 | |
S=C1NCCCCCON1 | S=C1NCCCCCON1 | true | CC1CCCCCCCC1 | S=C1NCCCCCON1 | 160.242 | 43.5394 | 0.566 | 2 | 2 | 22 | 33.29 |
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