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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCOC1=NSN(C)C1=N | CCOc1nsn(C)c1=N | false | CCCC1CCC(C)C1C | N=c1cns[nH]1 | 159.214 | 38.1087 | 0.35977 | 5 | 1 | 19 | 50.9 |
NC1=C(CCC#C)SC=C1 | C#CCCc1sccc1N | false | CCCCC1CCCC1C | c1ccsc1 | 151.234 | 45.8854 | 1.8961 | 2 | 1 | 19 | 26.02 |
CC1=C(NC(S1)=NN)C=C | C=Cc1[nH]c(=NN)sc1C | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 155.226 | 43.2481 | 0.80202 | 3 | 2 | 19 | 54.17 |
N=C1NC2C(CS2(=O)=O)O1 | N=C1NC2C(CS2(=O)=O)O1 | true | CC1CC2CC(C)(C)C2C1 | N=C1NC2C(CS2(=O)=O)O1 | 162.17 | 33.3102 | -1.33593 | 4 | 2 | 16 | 79.25 |
NS(=O)(=O)CNC1CNC1 | NS(=O)(=O)CNC1CNC1 | true | CC(C)(C)CCC1CCC1 | C1CNC1 | 165.218 | 37.7676 | -2.2062 | 4 | 3 | 21 | 84.22 |
CCN1N=C(N)C(Cl)=C1O | CCn1nc(N)c(Cl)c1O | false | CCC1CC(C)C(C)C1C | c1cn[nH]c1 | 161.592 | 38.9882 | 0.8442 | 4 | 2 | 18 | 64.07 |
CC(O)(CCO)S(C)(=O)=O | CC(O)(CCO)S(C)(=O)=O | true | CCCC(C)(C)C(C)(C)C | 168.214 | 37.1704 | -0.8781 | 4 | 2 | 22 | 74.6 | |
CC1NC(=N)C2=C1N=CS2 | CC1NC(=N)c2scnc21 | false | CC1CC(C)C2CCCC12 | N=C1NCc2ncsc21 | 153.21 | 40.4934 | 1.13267 | 3 | 2 | 17 | 48.77 |
CCC1=C(SC=C1O)C=C | C=Cc1scc(O)c1CC | false | CCC1CCC(C)C1CC | c1ccsc1 | 154.234 | 45.4528 | 2.6591 | 2 | 1 | 20 | 20.23 |
CC1=CSC2=NCCON12 | CC1=CSC2=NCCON12 | true | CC1CCC2CCCCC12 | C1=CN2OCCN=C2S1 | 156.21 | 41.441 | 1.1977 | 4 | 0 | 18 | 24.83 |
ClC1=CNC2=C1C1CC1O2 | Clc1c[nH]c2c1C1CC1O2 | false | CC1CCC2CC3CC3C12 | c1cc2c([nH]1)OC1CC21 | 155.584 | 37.5767 | 1.9164 | 1 | 1 | 16 | 25.02 |
CCCCCS(=O)(=O)C=O | CCCCCS(=O)(=O)C=O | true | CCCCCC(C)(C)CC | 164.226 | 40.0623 | 0.7816 | 3 | 0 | 22 | 51.21 | |
CC#CC1=C(C)C(C)=CS1 | CC#Cc1scc(C)c1C | false | CCCC1CCC(C)C1C | c1ccsc1 | 150.246 | 46.345 | 2.73634 | 1 | 0 | 20 | 0 |
OC1=CC(=N)N(S1)N1CC1 | N=c1cc(O)sn1N1CC1 | false | CC1CC(C)C(C2CC2)C1 | N=c1ccsn1N1CC1 | 157.198 | 37.7795 | -0.31373 | 5 | 2 | 17 | 52.02 |
CN1CS(=O)(=O)C2CCC12 | CN1CS(=O)(=O)C2CCC21 | false | CC1CC(C)(C)C2CCC12 | O=S1(=O)CNC2CCC21 | 161.226 | 38.3598 | -0.1649 | 3 | 0 | 21 | 37.38 |
CC1=COC(=C)S(=O)(=O)O1 | C=C1OC=C(C)OS1(=O)=O | false | CC1CCC(C)C(C)(C)C1 | C=C1OC=COS1(=O)=O | 162.166 | 33.9868 | 0.6955 | 4 | 0 | 16 | 52.6 |
C=C1C(=O)C2NC2S1(=O)=O | C=C1C(=O)C2NC2S1(=O)=O | true | CC1C2CC2C(C)(C)C1C | C=C1C(=O)C2NC2S1(=O)=O | 159.166 | 33.7785 | -1.2045 | 4 | 1 | 15 | 73.15 |
CC1(O)CCC2=CSC=C12 | CC1(O)CCc2cscc21 | false | CC1(C)CCC2CCCC21 | c1scc2c1CCC2 | 154.234 | 42.2108 | 1.9018 | 2 | 1 | 20 | 20.23 |
CNCC(O)C1=NC=CS1 | CNCC(O)c1nccs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 158.226 | 41.0005 | 0.3959 | 4 | 2 | 20 | 45.15 |
CCC=CN(C)S(C)(=O)=O | CCC=CN(C)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 163.242 | 42.0378 | 0.8015 | 2 | 0 | 23 | 37.38 | |
COC(C)=CCS(C)(=O)=O | COC(C)=CCS(C)(=O)=O | true | CCC(C)CCC(C)(C)C | 164.226 | 40.4768 | 0.5812 | 3 | 0 | 22 | 43.37 | |
CN1OCCC=CNC1=S | CN1OCCC=CNC1=S | true | CC1CCCCCCC1C | S=C1NC=CCCON1 | 158.226 | 43.2057 | 0.6417 | 2 | 1 | 20 | 24.5 |
N=CN1CC2=C(O1)SN=C2 | N=CN1Cc2cnsc2O1 | false | CCC1CC2CCCC2C1 | c1nsc2c1CNO2 | 155.182 | 37.0687 | 0.85957 | 4 | 1 | 15 | 49.21 |
CC(=O)OC1=CSC=C1C | CC(=O)Oc1cscc1C | false | CC(C)CC1CCCC1C | c1ccsc1 | 156.206 | 40.365 | 1.98182 | 3 | 0 | 18 | 26.3 |
C1C2CN1C1=NSC=C1O2 | c1snc2c1OC1CN2C1 | false | C1CC2CC3CC(C3)C2C1 | c1snc2c1OC1CN2C1 | 154.194 | 38.743 | 0.7241 | 4 | 0 | 16 | 25.36 |
NCC1=CNC2=C1C=NS2 | NCc1c[nH]c2sncc12 | false | CCC1CCC2CCCC12 | c1cc2cnsc2[nH]1 | 153.21 | 41.8621 | 1.0831 | 3 | 2 | 17 | 54.7 |
ClC1=CN=C2C=NNC2=C1 | Clc1cnc2cn[nH]c2c1 | false | CC1CCC2CCCC2C1 | c1cnc2cn[nH]c2c1 | 153.572 | 38.8987 | 1.6113 | 2 | 1 | 14 | 41.57 |
CCNC1=CSC(C=C)=N1 | C=Cc1nc(NCC)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 154.238 | 46.3687 | 2.2179 | 3 | 1 | 20 | 24.92 |
C1CCC(C1)C1=NSC=C1 | c1cc(C2CCCC2)ns1 | false | C1CCC(C2CCCC2)C1 | c1cc(C2CCCC2)ns1 | 153.25 | 43.323 | 2.8007 | 2 | 0 | 21 | 12.89 |
CC(C)C1CS(=O)(=O)N1N | CC(C)C1CS(=O)(=O)N1N | true | CC(C)C1CC(C)(C)C1C | O=S1(=O)CCN1 | 164.23 | 38.4392 | -0.4699 | 3 | 1 | 22 | 63.4 |
CC1C2CC(C2)N1C(N)=S | CC1C2CC(C2)N1C(N)=S | true | CC(C)C1C2CC(C2)C1C | C1NC2CC1C2 | 156.254 | 44.5984 | 0.7127 | 1 | 1 | 22 | 29.26 |
N=C1SC=C2N3CC3CN12 | N=c1scc2n1CC1CN21 | false | CC1CCC2C1CC1CC12 | N=c1scc2n1CC1CN21 | 153.21 | 39.2977 | 0.23127 | 4 | 1 | 17 | 31.79 |
CC1=NSN=C1C=CCN | Cc1nsnc1C=CCN | false | CCCCC1CCCC1C | c1cnsn1 | 155.226 | 42.7344 | 0.81842 | 4 | 1 | 19 | 51.8 |
CCC1=NNS(=O)(=O)C1=O | CCC1=NNS(=O)(=O)C1=O | true | CCC1CCC(C)(C)C1C | O=C1C=NNS1(=O)=O | 162.17 | 34.7885 | -0.788 | 4 | 1 | 16 | 75.6 |
NS(=O)(=O)C(=C)COC=C | C=COCC(=C)S(N)(=O)=O | false | CCCCC(C)C(C)(C)C | 163.198 | 38.3962 | -0.0513 | 3 | 1 | 19 | 69.39 | |
OC1=CC(CC2CO2)=CS1 | Oc1cc(CC2CO2)cs1 | false | CC1CCC(CC2CC2)C1 | c1cc(CC2CO2)cs1 | 156.206 | 39.4278 | 1.395 | 3 | 1 | 18 | 32.76 |
CC(C)C1=CSC(S1)=NN | CC(C)c1csc(=NN)s1 | false | CCC1CCC(C(C)C)C1 | N=c1sccs1 | 174.294 | 46.0354 | 1.7074 | 4 | 1 | 20 | 38.38 |
CC1C2C3CN3C1S2(=O)=O | CC1C2C3CN3C1S2(=O)=O | true | CC1C2C3CC3C1C2(C)C | O=S1(=O)C2CC1N1CC21 | 159.21 | 36.1538 | -0.5566 | 3 | 0 | 19 | 37.15 |
OC1C(C#N)C2=CSC=C12 | N#CC1c2cscc2C1O | false | CCC1C(C)C2CCCC12 | c1scc2c1CC2 | 151.19 | 37.6328 | 1.40228 | 3 | 1 | 15 | 44.02 |
CN(C=N)C(=S)NCCO | CN(C=N)C(=S)NCCO | true | CCCCC(C)C(C)CC | 161.23 | 44.2332 | -0.60793 | 3 | 3 | 21 | 59.35 | |
OCC1C2CC(N2)S1(=O)=O | O=S1(=O)C2CC(N2)C1CO | false | CCC1C2CC(C2)C1(C)C | O=S1(=O)CC2CC1N2 | 163.198 | 35.1223 | -1.5363 | 4 | 2 | 19 | 66.4 |
CC1=NC=C2CCC2=C1Cl | Cc1ncc2c(c1Cl)CC2 | false | CC1CCC2CCC2C1C | c1cc2c(cn1)CC2 | 153.612 | 41.392 | 2.14202 | 1 | 0 | 18 | 12.89 |
NC1=C(Cl)C=NN1OC=C | C=COn1ncc(Cl)c1N | false | CCCC1CCC(C)C1C | c1cn[nH]c1 | 159.576 | 38.4264 | 0.6908 | 4 | 1 | 16 | 53.07 |
NC1=C2SC=CC2=C(N)O1 | Nc1oc(N)c2sccc12 | false | CC1CC(C)C2CCCC12 | c1cc2cocc2s1 | 154.194 | 42.9158 | 1.6587 | 4 | 2 | 16 | 65.18 |
CC1=NN2N=CC(Cl)=C2O1 | Cc1nn2ncc(Cl)c2o1 | false | CC1CC2CCC(C)C2C1 | c1cc2ocnn2n1 | 157.56 | 35 | 1.28412 | 4 | 0 | 14 | 43.33 |
OCCN1CC2=CSN=C12 | OCCN1Cc2csnc21 | false | CCCC1CC2CCCC12 | c1snc2c1CN2 | 156.21 | 40.2498 | 0.4554 | 4 | 1 | 18 | 36.36 |
C=CC=CC1=NSC(=O)O1 | C=CC=Cc1nsc(=O)o1 | false | CCCCC1CCC(C)C1 | O=c1ocns1 | 155.178 | 39.881 | 1.2955 | 4 | 0 | 15 | 43.1 |
CC(C=O)=CC1=CN=NS1 | CC(C=O)=Cc1cnns1 | false | CCC(C)CC1CCCC1 | c1csnn1 | 154.194 | 39.624 | 1.1403 | 4 | 0 | 16 | 42.85 |
NN(C1CCC=C1)C(N)=S | NC(=S)N(N)C1C=CCC1 | false | CC(C)C(C)C1CCCC1 | C1=CCCC1 | 157.242 | 44.9738 | 0.1243 | 2 | 2 | 21 | 55.28 |
CN1CC(CN)S(=O)(=O)N1 | CN1CC(CN)S(=O)(=O)N1 | true | CCC1CC(C)CC1(C)C | O=S1(=O)CCNN1 | 165.218 | 37.5279 | -1.9065 | 4 | 2 | 21 | 75.43 |
COC1=CC(C)S(=O)(=O)N1 | COC1=CC(C)S(=O)(=O)N1 | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CC=CN1 | 163.198 | 36.6095 | -0.2043 | 3 | 1 | 19 | 55.4 |
C#CCC1=CC(=CS1)C#N | C#CCc1cc(C#N)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 147.202 | 41.571 | 1.79548 | 2 | 0 | 15 | 23.79 |
C1OCC1NC1=NSC=N1 | c1nc(NC2COC2)ns1 | false | C1CCC(CC2CCC2)C1 | c1nc(NC2COC2)ns1 | 157.198 | 38.1387 | 0.3488 | 5 | 1 | 17 | 47.04 |
NC1=C(Cl)C(OC=C)=CS1 | C=COc1csc(N)c1Cl | false | CCCC1CCC(C)C1C | c1ccsc1 | 175.64 | 44.5664 | 2.506 | 3 | 1 | 16 | 35.25 |
CCC(C)(NC(N)=S)C#C | C#CC(C)(CC)NC(N)=S | false | CCC(C)(CC)CC(C)C | 156.254 | 47.4501 | 0.6215 | 1 | 2 | 22 | 38.05 | |
OC1CC1NC(=S)NC=N | N=CNC(=S)NC1CC1O | false | CCCC(C)CC1CC1C | C1CC1 | 159.214 | 42.0649 | -0.80923 | 3 | 4 | 19 | 68.14 |
CC1=CCC(=C)NS1(=O)=O | C=C1CC=C(C)S(=O)(=O)N1 | false | CC1CCC(C)C(C)(C)C1 | C=C1CC=CS(=O)(=O)N1 | 159.21 | 39.5695 | 0.727 | 2 | 1 | 19 | 46.17 |
COC1=C(C)CCS1(=O)=O | COC1=C(C)CCS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)C=CCC1 | 162.21 | 38.1128 | 0.6828 | 3 | 0 | 20 | 43.37 |
CN1SC(=O)C(C#N)=C1C | Cc1c(C#N)c(=O)sn1C | false | CCC1C(C)CC(C)C1C | O=c1cc[nH]s1 | 154.194 | 39.012 | 0.6269 | 4 | 0 | 16 | 45.79 |
C1OC=CCC2=C1N=CS2 | C1=COCc2ncsc2C1 | false | C1CCC2CCCC2CC1 | C1=COCc2ncsc2C1 | 153.206 | 39.747 | 1.7295 | 3 | 0 | 17 | 22.12 |
NCC(O)C(=C)NC(N)=S | C=C(NC(N)=S)C(O)CN | false | CCC(C)C(C)CC(C)C | 161.23 | 44.1223 | -1.3471 | 3 | 4 | 21 | 84.3 | |
ClC1=C(NN=C1)C1CNC1 | Clc1cn[nH]c1C1CNC1 | false | CC1CCCC1C1CCC1 | c1cc(C2CNC2)[nH]n1 | 157.604 | 39.2084 | 0.7499 | 2 | 2 | 18 | 40.71 |
CC1NNC(=S)NOC1C | CC1NNC(=S)NOC1C | true | CC1CCC(C)C(C)CC1 | S=C1NNCCON1 | 161.23 | 42.0141 | -0.3227 | 3 | 3 | 21 | 45.32 |
O=S1(=O)NN2CC2C1C#C | C#CC1C2CN2NS1(=O)=O | false | CCC1C2CC2CC1(C)C | O=S1(=O)CC2CN2N1 | 158.182 | 35.1705 | -1.4796 | 3 | 1 | 16 | 49.18 |
COCC(NC(N)=S)=NC | CN=C(COC)NC(N)=S | false | CCCC(CC)CC(C)C | 161.23 | 45.1561 | -0.5057 | 3 | 2 | 21 | 59.64 | |
NN1C2CC(C2)N(O)C1=S | NN1C(=S)N(O)C2CC1C2 | false | CC1C2CC(C2)C(C)C1C | S=C1NC2CC(C2)N1 | 159.214 | 39.0599 | -0.3172 | 3 | 2 | 19 | 52.73 |
CCC(C)N(NC)C(N)=S | CCC(C)N(NC)C(N)=S | true | CCC(C)C(CC)C(C)C | 161.274 | 47.4371 | 0.4649 | 2 | 2 | 25 | 41.29 | |
CCNC1=NSC(CO)=C1 | CCNc1cc(CO)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 158.226 | 42.2005 | 1.0672 | 4 | 2 | 20 | 45.15 |
CN1C=C(Cl)C(=O)C=C1N | Cn1cc(Cl)c(=O)cc1N | false | CC1CC(C)C(C)CC1C | O=c1cc[nH]cc1 | 158.588 | 41.1054 | 0.6209 | 3 | 1 | 17 | 48.02 |
O=S(=O)(C#C)N1CC1C#C | C#CC1CN1S(=O)(=O)C#C | false | CCC1CC1C(C)(C)CC | C1CN1 | 155.178 | 37.0798 | -0.7757 | 2 | 0 | 15 | 37.15 |
OC1=CC2=C(N=CS2)N=N1 | Oc1cc2scnc2nn1 | false | CC1CCC2CCCC2C1 | c1cc2scnc2nn1 | 153.166 | 36.8748 | 0.7919 | 5 | 1 | 13 | 58.9 |
C1CC=C(O1)C1=CSC=C1 | C1=C(c2ccsc2)OCC1 | false | C1CCC(C2CCCC2)C1 | C1=C(c2ccsc2)OCC1 | 152.218 | 42.865 | 2.5093 | 2 | 0 | 18 | 9.23 |
OC(CC1=NSN=N1)C=C | C=CC(O)Cc1nnsn1 | false | CCC(C)CC1CCCC1 | c1nnsn1 | 157.198 | 37.6118 | 0.0225 | 5 | 1 | 17 | 58.9 |
NC1C=CC(NC(N)=S)=C1 | NC(=S)NC1=CC(N)C=C1 | false | CC(C)CC1CCC(C)C1 | C1=CCC=C1 | 155.226 | 45.1195 | -0.3994 | 2 | 3 | 19 | 64.07 |
CC(C)C1=CC(=O)N(O)S1 | CC(C)c1cc(=O)n(O)s1 | false | CC(C)C1CC(C)C(C)C1 | O=c1ccs[nH]1 | 159.21 | 39.8525 | 1.2705 | 4 | 1 | 19 | 42.23 |
O=S1(=O)NCCCC11CC1 | O=S1(=O)NCCCC12CC2 | false | CC1(C)CCCCC12CC2 | O=S1(=O)NCCCC12CC2 | 161.226 | 38.1215 | 0.2322 | 2 | 1 | 21 | 46.17 |
CC1=CSC2=C1C(=O)OC2 | Cc1csc2c1C(=O)OC2 | false | CC1CCC2CCC(C)C12 | O=C1OCc2sccc21 | 154.19 | 38.1755 | 1.72692 | 3 | 0 | 16 | 26.3 |
OCCCC1=C(Cl)C=CN1 | OCCCc1[nH]ccc1Cl | false | CCCCC1CCCC1C | c1cc[nH]c1 | 159.616 | 41.2095 | 1.593 | 1 | 2 | 20 | 36.02 |
CC(=C)CNS(=O)(=O)NO | C=C(C)CNS(=O)(=O)NO | false | CCC(C)(C)CCC(C)C | 166.202 | 36.6587 | -0.6243 | 3 | 3 | 20 | 78.43 | |
NNS(=O)(=O)C1=CCCO1 | NNS(=O)(=O)C1=CCCO1 | true | CCC(C)(C)C1CCCC1 | C1=COCC1 | 164.186 | 34.8949 | -0.9588 | 4 | 2 | 18 | 81.42 |
OCCC1CC2=CSN=C12 | OCCC1Cc2csnc21 | false | CCCC1CC2CCCC12 | c1snc2c1CC2 | 155.222 | 40.2618 | 1.1652 | 3 | 1 | 19 | 33.12 |
C=C1CC(=CS1(=O)=O)C#N | C=C1CC(C#N)=CS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | C=C1CC=CS1(=O)=O | 155.178 | 36.3728 | 0.72608 | 3 | 0 | 15 | 57.93 |
N=C1NC2=C(S1)C(=O)C=C2 | N=c1[nH]c2c(s1)C(=O)C=C2 | false | CC1CC2CCC(C)C2C1 | N=c1[nH]c2c(s1)C(=O)C=C2 | 152.178 | 37.8889 | 0.76517 | 3 | 2 | 14 | 56.71 |
NN=CC1=NC=C(S1)C=C | C=Cc1cnc(C=NN)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 153.21 | 43.9864 | 1.0787 | 4 | 1 | 17 | 51.27 |
CC1=NN=C2SN(O)C=C12 | Cc1nnc2sn(O)cc1-2 | false | CC1CC2CCC(C)C2C1 | c1nnc2s[nH]cc1-2 | 155.182 | 36.4425 | 0.99012 | 5 | 1 | 15 | 50.94 |
NC(=S)N(CC#C)C=NO | C#CCN(C=NO)C(N)=S | false | CCCC(CCC)C(C)C | 157.198 | 42.6029 | -0.4173 | 3 | 2 | 17 | 61.85 | |
CC1=CC=C2N1SN=C2C | Cc1nsn2c(C)ccc12 | false | CC1CCC2C(C)CCC12 | c1cc2cnsn2c1 | 152.222 | 42.543 | 2.01264 | 3 | 0 | 18 | 17.3 |
NCC1=C(CCO)C=CS1 | NCc1sccc1CCO | false | CCCC1CCCC1CC | c1ccsc1 | 157.238 | 43.0002 | 0.7416 | 3 | 2 | 21 | 46.25 |
NS(=O)(=O)C(=O)C1CCC1 | NS(=O)(=O)C(=O)C1CCC1 | true | CC(C1CCC1)C(C)(C)C | C1CCC1 | 163.198 | 35.4552 | -0.3984 | 3 | 1 | 19 | 77.23 |
CC1=CNC(S1)=NCC=C | C=CCN=c1[nH]cc(C)s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 154.238 | 44.0337 | 1.47132 | 2 | 1 | 20 | 28.15 |
NCC1(O)C2NC(=S)NC12 | NCC1(O)C2NC(=S)NC21 | false | CCC1(C)C2CC(C)CC21 | S=C1NC2CC2N1 | 159.214 | 40.4496 | -2.0953 | 3 | 4 | 19 | 70.31 |
N=C1N(CC#C)NSC1=O | C#CCn1[nH]sc(=O)c1=N | false | CCCC1CCC(C)C1C | N=c1[nH][nH]sc1=O | 155.182 | 37.6174 | -0.64943 | 4 | 2 | 15 | 61.64 |
N#CC=CNC1=CSC=C1 | N#CC=CNc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 150.206 | 42.6947 | 2.19728 | 3 | 1 | 16 | 35.82 |
CC#CC#CS(=O)(=O)C#N | CC#CC#CS(=O)(=O)C#N | true | CCCCCC(C)(C)CC | 153.162 | 35.7588 | -0.13352 | 3 | 0 | 13 | 57.93 | |
CC1ON=CC2=C1SN=C2 | CC1ON=Cc2cnsc21 | false | CC1CCCC2CCCC12 | C1=NOCc2sncc21 | 154.194 | 39.208 | 1.5682 | 4 | 0 | 16 | 34.48 |
OCC1CC11CNC(=S)N1 | OCC1CC12CNC(=S)N2 | false | CCC1CC12CCC(C)C2 | S=C1NCC2(CC2)N1 | 158.226 | 41.6602 | -0.7849 | 2 | 3 | 20 | 44.29 |
CC1=COCC2=C1N=NS2 | CC1=COCc2snnc21 | false | CC1CCCC2CCCC12 | C1=Cc2nnsc2CO1 | 154.194 | 38.349 | 1.4291 | 4 | 0 | 16 | 35.01 |
CC(=O)OC1=CSC(C)=C1 | CC(=O)Oc1csc(C)c1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 156.206 | 40.365 | 1.98182 | 3 | 0 | 18 | 26.3 |
N=C(NS(=O)(=O)C=O)C#C | C#CC(=N)NS(=O)(=O)C=O | false | CCC(C)CC(C)(C)CC | 160.154 | 35.3657 | -1.29353 | 4 | 2 | 14 | 87.09 | |
CCC#CS(=O)(=O)NN=C | C=NNS(=O)(=O)C#CCC | false | CCCCC(C)(C)CCC | 160.198 | 39.6715 | -0.1077 | 3 | 1 | 18 | 58.53 |
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