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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN(C)CC1CS(=O)(=O)C1 | CN(C)CC1CS(=O)(=O)C1 | true | CC(C)CC1CC(C)(C)C1 | O=S1(=O)CCC1 | 163.242 | 40.6978 | -0.4074 | 3 | 0 | 23 | 37.38 |
OC12CC1C1CC1S2(=O)=O | O=S1(=O)C2CC2C2CC21O | false | CC1(C)C2CC2C2CC21C | O=S1(=O)C2CC2C2CC21 | 160.194 | 33.8716 | -0.4882 | 3 | 1 | 18 | 54.37 |
CC(C)OC=NNC(N)=S | CC(C)OC=NNC(N)=S | true | CC(C)CCCCC(C)C | 161.23 | 44.6341 | 0.1879 | 3 | 2 | 21 | 59.64 | |
CCC1=CNC(CC)=C1Cl | CCc1c[nH]c(CC)c1Cl | false | CCC1CCC(CC)C1C | c1cc[nH]c1 | 157.644 | 44.5587 | 2.7929 | 0 | 1 | 22 | 15.79 |
CNNC(=S)NCC=CC | CC=CCNC(=S)NNC | false | CCCCCC(C)CCC | 159.258 | 47.6101 | 0.161 | 2 | 3 | 23 | 36.09 | |
CC1CC1CONC(N)=S | CC1CC1CONC(N)=S | true | CC(C)CCCC1CC1C | C1CC1 | 160.242 | 43.1441 | 0.4072 | 2 | 2 | 22 | 47.28 |
CN1CCC2=C(C1)C=CS2 | CN1CCc2sccc2C1 | false | CC1CCC2CCCC2C1 | c1cc2c(s1)CCNC2 | 153.25 | 44.357 | 1.736 | 2 | 0 | 21 | 3.24 |
C=C1CCOC2=C1N=NS2 | C=C1CCOc2snnc21 | false | CC1CCCC2CCCC12 | C=C1CCOc2snnc21 | 154.194 | 39.055 | 1.3338 | 4 | 0 | 16 | 35.01 |
CC(C1CC1)C1=CSN=N1 | CC(c1csnn1)C1CC1 | false | CC(C1CCCC1)C1CC1 | c1snnc1CC1CC1 | 154.238 | 41.048 | 2.0516 | 3 | 0 | 20 | 25.78 |
OC1=C(SC(C=C)=C1)C#C | C#Cc1sc(C=C)cc1O | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 150.202 | 44.0098 | 2.078 | 2 | 1 | 16 | 20.23 |
CN=C1SC=CN1OC=C | C=COn1ccsc1=NC | false | CCCC1CCCC1CC | N=c1[nH]ccs1 | 156.21 | 40.573 | 0.6522 | 4 | 0 | 18 | 26.52 |
CC1=CSC2=C1OC=CC2 | Cc1csc2c1OC=CC2 | false | CC1CCC2CCCCC12 | C1=COc2ccsc2C1 | 152.218 | 42.528 | 2.50512 | 2 | 0 | 18 | 9.23 |
CNN1CS(=O)(=O)CN=C1 | CNN1C=NCS(=O)(=O)C1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CN=CNC1 | 163.202 | 38.0445 | -1.2055 | 5 | 1 | 19 | 61.77 |
NN1C(CCNC1=S)C#C | C#CC1CCNC(=S)N1N | false | CCC1CCCC(C)C1C | S=C1NCCCN1 | 155.226 | 43.8651 | -0.5579 | 2 | 2 | 19 | 41.29 |
NC1=CC=C(OCC=O)S1 | Nc1ccc(OCC=O)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 157.194 | 40.2904 | 0.908 | 4 | 1 | 17 | 52.32 |
CC1=C(C=CC#N)C=NS1 | Cc1sncc1C=CC#N | false | CCCCC1CCCC1C | c1cnsc1 | 150.206 | 41.498 | 1.9883 | 3 | 0 | 16 | 36.68 |
CC1C=C(C)S(=O)(=O)N1C | CC1=CC(C)N(C)S1(=O)=O | false | CC1CC(C)C(C)(C)C1C | O=S1(=O)C=CCN1 | 161.226 | 39.9018 | 0.5539 | 2 | 0 | 21 | 37.38 |
CC(=C)C1=C(O)SC=C1C | C=C(C)c1c(C)csc1O | false | CC(C)C1C(C)CCC1C | c1ccsc1 | 154.234 | 45.4288 | 2.79522 | 2 | 1 | 20 | 20.23 |
CN1CCC2=C1OC=C2Cl | CN1CCc2c(Cl)coc21 | false | CC1CCC2C(C)CCC12 | c1cc2c(o1)NCC2 | 157.6 | 40.692 | 1.9253 | 2 | 0 | 18 | 16.38 |
NC1=C2C=CCN2C(=O)S1 | Nc1sc(=O)n2c1C=CC2 | false | CC1CC(C)C2CCCC12 | O=c1scc2n1CC=C2 | 154.194 | 42.0254 | 0.5188 | 4 | 1 | 16 | 48.02 |
NC1=NSC(OC2CC2)=C1 | Nc1cc(OC2CC2)sn1 | false | CC1CCC(CC2CC2)C1 | c1cc(OC2CC2)sn1 | 156.21 | 40.1764 | 1.2665 | 4 | 1 | 18 | 48.14 |
O=S1(=O)CC2=C(NC=C2)O1 | O=S1(=O)Cc2cc[nH]c2O1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)Cc2cc[nH]c2O1 | 159.166 | 34.0445 | 0.2369 | 3 | 1 | 15 | 59.16 |
CC=CC1=C(O)N=C(C)S1 | CC=Cc1sc(C)nc1O | false | CCCC1CC(C)CC1C | c1cscn1 | 155.222 | 43.2238 | 2.19022 | 3 | 1 | 19 | 33.12 |
NC1=CSC=C1C1CCC1 | Nc1cscc1C1CCC1 | false | CC1CCCC1C1CCC1 | c1cc(C2CCC2)cs1 | 153.25 | 45.3234 | 2.5978 | 2 | 1 | 21 | 26.02 |
O=S1(=O)CC2C=CC=CC12 | O=S1(=O)CC2C=CC=CC21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)CC2C=CC=CC21 | 156.206 | 39.3448 | 0.5256 | 2 | 0 | 18 | 34.14 |
OC1=C(OC2CC2)SC=N1 | Oc1ncsc1OC1CC1 | false | CC1CCCC1CC1CC1 | c1ncc(OC2CC2)s1 | 157.194 | 37.4288 | 1.3899 | 4 | 1 | 17 | 42.35 |
CC12CC1S(=O)(=O)CCO2 | CC12CC1S(=O)(=O)CCO2 | true | CC1(C)CCCC2(C)CC12 | O=S1(=O)CCOC2CC21 | 162.21 | 36.5488 | -0.0376 | 3 | 0 | 20 | 43.37 |
COCC(N)C1=CSC=N1 | COCC(N)c1cscn1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 158.226 | 40.9184 | 0.7893 | 4 | 1 | 20 | 48.14 |
CC1C(=C)CC(O)S1(=O)=O | C=C1CC(O)S(=O)(=O)C1C | false | CC1CC(C)C(C)(C)C1C | C=C1CCS(=O)(=O)C1 | 162.21 | 38.1456 | 0.068 | 3 | 1 | 20 | 54.37 |
C=CCC1=C(C=CS1)C#C | C#Cc1ccsc1CC=C | false | CCCC1CCCC1CC | c1ccsc1 | 148.23 | 46.155 | 2.4579 | 1 | 0 | 18 | 0 |
CNC(=S)N(C=C)C(C)=O | C=CN(C(C)=O)C(=S)NC | false | CCC(C)C(CC)C(C)C | 158.226 | 44.3747 | 0.4827 | 2 | 1 | 20 | 32.34 | |
CNNC(=S)NCCC=C | C=CCCNC(=S)NNC | false | CCCCCC(C)CCC | 159.258 | 47.6101 | 0.161 | 2 | 3 | 23 | 36.09 | |
NC(CC=C)C1=NC=CS1 | C=CCC(N)c1nccs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 154.238 | 43.8564 | 1.719 | 3 | 1 | 20 | 38.91 |
CC1C=CCC1S(C)(=O)=O | CC1C=CCC1S(C)(=O)=O | true | CC1CCCC1C(C)(C)C | C1=CCCC1 | 160.238 | 41.5528 | 0.9956 | 2 | 0 | 22 | 34.14 |
O=C1CCS(=O)(=O)CCO1 | O=C1CCS(=O)(=O)CCO1 | true | CC1CCCC(C)(C)CC1 | O=C1CCS(=O)(=O)CCO1 | 164.182 | 34.2298 | -0.6519 | 4 | 0 | 18 | 60.44 |
NS(=O)(=O)CC=CC1CN1 | NS(=O)(=O)CC=CC1CN1 | true | CC(C)(C)CCCC1CC1 | C1CN1 | 162.214 | 38.9049 | -1.1971 | 3 | 2 | 20 | 82.1 |
ClC1=CN2C(=S)NCC2=C1 | S=C1NCc2cc(Cl)cn21 | false | CC1CC2CCC(C)C2C1 | S=C1NCc2cccn21 | 172.64 | 44.2777 | 1.3777 | 2 | 1 | 15 | 16.96 |
CC(=CNN=C)S(C)(=O)=O | C=NNC=C(C)S(C)(=O)=O | false | CCCCC(C)C(C)(C)C | 162.214 | 41.2855 | 0.0975 | 4 | 1 | 20 | 58.53 | |
CC(=C)C1=NN=C(CO)S1 | C=C(C)c1nnc(CO)s1 | false | CCC1CCC(C(C)C)C1 | c1nncs1 | 156.21 | 40.5398 | 1.0635 | 4 | 1 | 18 | 46.01 |
COC(C)C#CS(N)(=O)=O | COC(C)C#CS(N)(=O)=O | true | CCC(C)CCC(C)(C)C | 163.198 | 37.3542 | -0.7293 | 3 | 1 | 19 | 69.39 | |
C(CC1=CSN=C1)C1CO1 | c1nscc1CCC1CO1 | false | C1CCC(CCC2CC2)C1 | c1nscc1CCC1CO1 | 155.222 | 40.175 | 1.4745 | 3 | 0 | 19 | 25.42 |
COCCC1=CSC=C1Cl | COCCc1cscc1Cl | false | CCCCC1CCCC1C | c1ccsc1 | 176.668 | 44.909 | 2.5904 | 2 | 0 | 19 | 9.23 |
NCS(=O)(=O)N(O)CC#C | C#CCN(O)S(=O)(=O)CN | false | CCCC(C)C(C)(C)CC | 164.186 | 35.2997 | -1.4432 | 4 | 2 | 18 | 83.63 | |
CN=C1SN2CCOC2=N1 | CN=c1nc2n(s1)CCO2 | false | CCC1CC2CCCC2C1 | N=c1nc2n(s1)CCO2 | 157.198 | 37.086 | -0.1325 | 5 | 0 | 17 | 39.41 |
CCC1=NC(=NS1)C1CO1 | CCc1nc(C2CO2)ns1 | false | CCC1CCC(C2CC2)C1 | c1nc(C2CO2)ns1 | 156.21 | 37.98 | 1.1718 | 4 | 0 | 18 | 38.31 |
CCN1SC(=O)C=C1NC | CCn1sc(=O)cc1NC | false | CCC1CC(C)CC1CC | O=c1cc[nH]s1 | 158.226 | 43.7997 | 0.9714 | 4 | 1 | 20 | 34.03 |
OC1=C2C3OC3CC2=NS1 | Oc1snc2c1C1OC1C2 | false | CC1CCC2CC3CC3C12 | c1snc2c1C1OC1C2 | 155.178 | 35.0968 | 0.8447 | 4 | 1 | 15 | 45.65 |
CC1=NOS(=O)(=O)C2CC12 | CC1=NOS(=O)(=O)C2CC12 | true | CC1CCC(C)(C)C2CC12 | O=S1(=O)ON=CC2CC21 | 161.182 | 35.0088 | 0.1108 | 4 | 0 | 17 | 55.73 |
CN1N=CC2=C1C(C)=CS2 | Cc1csc2cnn(C)c12 | false | CC1CCC2CCC(C)C12 | c1cc2[nH]ncc2s1 | 152.222 | 43.328 | 1.94322 | 3 | 0 | 18 | 17.82 |
CC1=CNC2=C1C(Cl)=CO2 | Cc1c[nH]c2occ(Cl)c12 | false | CC1CCC2CCC(C)C12 | c1cc2ccoc2[nH]1 | 155.584 | 40.3117 | 2.72272 | 1 | 1 | 16 | 28.93 |
CNC1C(C)S(=O)(=O)C1C | CNC1C(C)S(=O)(=O)C1C | true | CCC1C(C)C(C)(C)C1C | O=S1(=O)CCC1 | 163.242 | 40.6915 | -0.2202 | 3 | 1 | 23 | 46.17 |
CC1=C(Cl)C(C#C)=C(O)N1 | C#Cc1c(O)[nH]c(C)c1Cl | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 155.584 | 40.1395 | 1.66342 | 1 | 2 | 16 | 36.02 |
NCC(O)C1=CC(=N)SN1 | N=c1cc(C(O)CN)[nH]s1 | false | CCC(C)C1CCC(C)C1 | N=c1cc[nH]s1 | 159.214 | 38.5386 | -0.45223 | 4 | 4 | 19 | 85.89 |
CNC1=C2SC=CN2N=C1 | CNc1cnn2ccsc12 | false | CCC1CCC2CCCC12 | c1cc2sccn2n1 | 153.21 | 42.6157 | 1.4375 | 4 | 1 | 17 | 29.33 |
CC(=O)NC=CS(N)(=O)=O | CC(=O)NC=CS(N)(=O)=O | true | CC(C)CCCC(C)(C)C | 164.186 | 36.0639 | -1.1178 | 3 | 2 | 18 | 89.26 | |
CCN1SC=C(Cl)C1=NC | CCn1scc(Cl)c1=NC | false | CCC1CCC(C)C1CC | N=c1ccs[nH]1 | 176.672 | 44.48 | 1.7534 | 3 | 0 | 19 | 17.29 |
CC12NC(=S)NC1CC2=O | CC12NC(=S)NC1CC2=O | true | CC1CC2CC(C)C2(C)C1 | O=C1CC2NC(=S)NC12 | 156.21 | 40.6864 | -0.4358 | 2 | 2 | 18 | 41.13 |
CC1=CCOS(=O)(=O)C1N | CC1=CCOS(=O)(=O)C1N | true | CC1CCCC(C)(C)C1C | O=S1(=O)CC=CCO1 | 163.198 | 36.6042 | -0.4225 | 4 | 1 | 19 | 69.39 |
C1NN=COC2=C1SC=C2 | C1=NNCc2sccc2O1 | false | C1CCC2CCCC2CC1 | C1=NNCc2sccc2O1 | 154.194 | 40.2787 | 1.1734 | 4 | 1 | 16 | 33.62 |
CN1C=C(C)C2=CSC=C12 | Cc1cn(C)c2cscc12 | false | CC1CC(C)C2CCCC12 | c1cc2cscc2[nH]1 | 151.234 | 45.533 | 2.54822 | 2 | 0 | 19 | 4.93 |
CNC(C#N)C1=CC=CS1 | CNC(C#N)c1cccs1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 152.222 | 41.7327 | 1.53218 | 3 | 1 | 18 | 35.82 |
CCC1=NC(=N)S(=O)(=O)N1 | CCC1=NC(=N)S(=O)(=O)N1 | true | CCC1CC(C)C(C)(C)C1 | N=C1N=CNS1(=O)=O | 161.186 | 37.5082 | -0.33733 | 3 | 2 | 17 | 82.38 |
CC1(CS(=O)(=O)CO1)C#N | CC1(C#N)CS(=O)(=O)CO1 | false | CCC1(C)CCC(C)(C)C1 | O=S1(=O)CCOC1 | 161.182 | 33.7568 | -0.32882 | 4 | 0 | 17 | 67.16 |
O=CC1=C2C=CSN2N=N1 | O=Cc1nnn2sccc12 | false | CCC1CCC2CCCC12 | c1cc2cnnn2s1 | 153.166 | 36.2515 | 0.6033 | 5 | 0 | 13 | 47.26 |
CS(=O)(=O)C1(CCO1)C=C | C=CC1(S(C)(=O)=O)CCO1 | false | CCC1(C(C)(C)C)CCC1 | C1COC1 | 162.21 | 38.3408 | 0.3336 | 3 | 0 | 20 | 43.37 |
CC1=C(NCCN)C=NS1 | Cc1sncc1NCCN | false | CCCCC1CCCC1C | c1cnsc1 | 157.242 | 44.3951 | 0.82212 | 4 | 2 | 21 | 50.94 |
CN1C=CC(O)CS1(=O)=O | CN1C=CC(O)CS1(=O)=O | true | CC1CCC(C)C(C)(C)C1 | O=S1(=O)CCC=CN1 | 163.198 | 36.6966 | -0.8638 | 3 | 1 | 19 | 57.61 |
NCCCCN(O)C(N)=S | NCCCCN(O)C(N)=S | true | CCCCCC(C)C(C)C | 163.246 | 43.5663 | -0.3399 | 3 | 3 | 23 | 75.51 | |
O=S1(=O)C=CC2=CC=CC12 | O=S1(=O)C=CC2=CC=CC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)C=CC2=CC=CC21 | 154.19 | 39.0708 | 0.7933 | 2 | 0 | 16 | 34.14 |
CC1CN2SC(=O)C=C2N1 | CC1Cn2sc(=O)cc2N1 | false | CC1CC2CC(C)CC2C1 | O=c1cc2n(s1)CCN2 | 156.21 | 41.6637 | 0.7238 | 4 | 1 | 18 | 34.03 |
NC1=CC=C(Cl)C(Cl)=C1Cl | Nc1ccc(Cl)c(Cl)c1Cl | false | CC1CCC(C)C(C)C1C | c1ccccc1 | 196.464 | 45.8844 | 3.229 | 1 | 1 | 14 | 26.02 |
CC1OC1C=CS(O)(=O)=O | CC1OC1C=CS(=O)(=O)O | false | CC1CC1CCC(C)(C)C | C1CO1 | 164.182 | 35.0236 | 0.1752 | 3 | 1 | 18 | 66.9 |
CS(=O)(=O)CC1=CC=CO1 | CS(=O)(=O)Cc1ccco1 | false | CC(C)(C)CC1CCCC1 | c1ccoc1 | 160.194 | 37.2558 | 0.8242 | 3 | 0 | 18 | 47.28 |
CC=C1NC(=S)NC2CC12 | CC=C1NC(=S)NC2CC12 | true | CCC1CC(C)CC2CC12 | C=C1NC(=S)NC2CC12 | 154.238 | 44.5214 | 0.7564 | 1 | 2 | 20 | 24.06 |
CCC1=NN=C(S1)N1CC1 | CCc1nnc(N2CC2)s1 | false | CCC1CCC(C2CC2)C1 | c1nnc(N2CC2)s1 | 155.226 | 41.5 | 0.9205 | 4 | 0 | 19 | 28.79 |
CC1CCC2=C1OC(=O)S2 | CC1CCc2sc(=O)oc21 | false | CC1CC2CCC(C)C2C1 | O=c1oc2c(s1)CCC2 | 156.206 | 39.591 | 1.751 | 3 | 0 | 18 | 30.21 |
CNC1=C(CC=C)N=NS1 | C=CCc1nnsc1NC | false | CCCC1CCCC1CC | c1csnn1 | 155.226 | 43.3567 | 1.3083 | 4 | 1 | 19 | 37.81 |
CC(=CNO)C1=CSN=C1 | CC(=CNO)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 156.21 | 40.6872 | 1.4827 | 4 | 2 | 18 | 45.15 |
CC(N)C1(CC1)S(O)(=O)=O | CC(N)C1(S(=O)(=O)O)CC1 | false | CC(C)C1(C(C)(C)C)CC1 | C1CC1 | 165.214 | 37.163 | -0.246 | 3 | 2 | 21 | 80.39 |
O=C(CC1=CN=CS1)C#N | N#CC(=O)Cc1cncs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 152.178 | 36.438 | 0.77828 | 4 | 0 | 14 | 53.75 |
CC1=COS(=O)(=O)C1CN | CC1=COS(=O)(=O)C1CN | true | CCC1C(C)CCC1(C)C | O=S1(=O)CC=CO1 | 163.198 | 36.6042 | -0.4225 | 4 | 1 | 19 | 69.39 |
C=CS(=O)(=O)NNCC#N | C=CS(=O)(=O)NNCC#N | true | CCCCCC(C)(C)CC | 161.186 | 35.8682 | -0.92252 | 4 | 2 | 17 | 81.99 | |
CCONC(=S)NN1CC1 | CCONC(=S)NN1CC1 | true | CCCCC(C)CC1CC1 | C1CN1 | 161.23 | 42.0684 | -0.3674 | 3 | 2 | 21 | 36.3 |
COCC1=CC(=CS1)C#C | C#Cc1csc(COC)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 152.218 | 42.967 | 1.8758 | 2 | 0 | 18 | 9.23 |
CC1(O)CN2CC2S1(=O)=O | CC1(O)CN2CC2S1(=O)=O | true | CC1(C)CC2CC2C1(C)C | O=S1(=O)CCN2CC21 | 163.198 | 34.9046 | -1.235 | 4 | 1 | 19 | 57.38 |
N#CCC#CC1=NSN=C1 | N#CCC#Cc1cnsn1 | false | CCCCCC1CCCC1 | c1cnsn1 | 149.178 | 37.017 | 0.80328 | 4 | 0 | 13 | 49.57 |
CCC(C1CN1)S(C)(=O)=O | CCC(C1CN1)S(C)(=O)=O | true | CCC(C1CC1)C(C)(C)C | C1CN1 | 163.242 | 40.7135 | -0.2186 | 3 | 1 | 23 | 56.08 |
NCS(=O)(=O)NC=CC=C | C=CC=CNS(=O)(=O)CN | false | CCCCCC(C)(C)CC | 162.214 | 40.4469 | -0.4783 | 3 | 2 | 20 | 72.19 | |
CC1=CNC(OC=C)=C1Cl | C=COc1[nH]cc(C)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 157.6 | 41.3647 | 2.49882 | 1 | 1 | 18 | 25.02 |
O=S1(=O)C2CNN=CC1N2 | O=S1(=O)C2C=NNCC1N2 | false | CC1(C)C2CCCCC1C2 | O=S1(=O)C2C=NNCC1N2 | 161.186 | 36.1262 | -1.7544 | 5 | 2 | 17 | 70.56 |
O=C(C#C)C1OCS1(=O)=O | C#CC(=O)C1OCS1(=O)=O | false | CCC(C)C1CCC1(C)C | O=S1(=O)COC1 | 160.15 | 32.4998 | -1.0827 | 4 | 0 | 14 | 60.44 |
CC1CC2=C(C1)C(=O)SN2 | CC1Cc2[nH]sc(=O)c2C1 | false | CC1CC2CCC(C)C2C1 | O=c1s[nH]c2c1CCC2 | 155.222 | 41.5117 | 1.1711 | 2 | 1 | 19 | 32.86 |
CNN1CCC(=O)S1(=O)=O | CNN1CCC(=O)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=C1CCNS1(=O)=O | 164.186 | 34.3095 | -1.3171 | 4 | 1 | 18 | 66.48 |
CCOCC1=CSC(C)=C1 | CCOCc1csc(C)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 156.25 | 44.386 | 2.59302 | 2 | 0 | 22 | 9.23 |
S1C=C(C=N1)N1C=CC=C1 | c1ccn(-c2cnsc2)c1 | false | C1CCC(C2CCCC2)C1 | c1ccn(-c2cnsc2)c1 | 150.206 | 41.441 | 1.9338 | 3 | 0 | 16 | 17.82 |
CC=NN=CCS(O)(=O)=O | CC=NN=CCS(=O)(=O)O | false | CCCCCCC(C)(C)C | 164.186 | 39.0736 | -0.0493 | 4 | 1 | 18 | 79.09 | |
S=C1NC=CC(N1)C1CO1 | S=C1NC=CC(C2CO2)N1 | false | CC1CCCC(C2CC2)C1 | S=C1NC=CC(C2CO2)N1 | 156.21 | 41.5374 | -0.2548 | 2 | 2 | 18 | 36.59 |
OC(=O)C1=CN=C(S1)C#C | C#Cc1ncc(C(=O)O)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 153.162 | 37.0083 | 0.8226 | 3 | 1 | 13 | 50.19 |
OCCNC(=S)NCC#C | C#CCNC(=S)NCCO | false | CCCCC(C)CCCC | 158.226 | 44.5222 | -0.924 | 2 | 3 | 20 | 44.29 | |
CC(CC1CC1)S(C)(=O)=O | CC(CC1CC1)S(C)(=O)=O | true | CC(CC1CC1)C(C)(C)C | C1CC1 | 162.254 | 41.6468 | 1.2196 | 2 | 0 | 24 | 34.14 |
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