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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC(=O)NCC1=NC=CS1 | NC(=O)NCc1nccs1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 157.198 | 38.5371 | 0.3114 | 3 | 2 | 17 | 68.01 |
CC1=C(O)N=C(CCN)S1 | Cc1sc(CCN)nc1O | false | CCCC1CC(C)C(C)C1 | c1cscn1 | 158.226 | 41.2742 | 0.65832 | 4 | 2 | 20 | 59.14 |
C#CC1CC2=CSN=C2N1 | C#CC1Cc2csnc2N1 | false | CCC1CC2CCCC2C1 | c1snc2c1CCN2 | 150.206 | 42.0617 | 1.1129 | 3 | 1 | 16 | 24.92 |
CC1NNC(=S)NC1C#N | CC1NNC(=S)NC1C#N | true | CCC1CC(C)CCC1C | S=C1NCCNN1 | 156.214 | 40.8681 | -0.75062 | 3 | 3 | 18 | 59.88 |
NC1=CN(OC=C)C=C1Cl | C=COn1cc(N)c(Cl)c1 | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 158.588 | 40.6314 | 1.2958 | 3 | 1 | 17 | 40.18 |
OC(CC1=CSC=C1)C#C | C#CC(O)Cc1ccsc1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 152.218 | 42.8628 | 1.2847 | 2 | 1 | 18 | 20.23 |
CC1=C(C)C2=C(ON=C2)S1 | Cc1sc2oncc2c1C | false | CC1CC2CCCC2C1C | c1cc2cnoc2s1 | 153.206 | 41.36 | 2.50614 | 3 | 0 | 17 | 26.03 |
CC#CC1=NC(N)=C(C)S1 | CC#Cc1nc(N)c(C)s1 | false | CCCC1CC(C)C(C)C1 | c1cscn1 | 152.222 | 43.8154 | 1.40512 | 3 | 1 | 18 | 38.91 |
O=C1OC2=C(C=CS2)C=N1 | O=c1ncc2ccsc2o1 | false | CC1CCC2CCCC2C1 | O=c1ncc2ccsc2o1 | 153.162 | 38.156 | 1.2495 | 4 | 0 | 13 | 43.1 |
C=C1COS(=O)(=O)C2OC12 | C=C1COS(=O)(=O)C2OC12 | true | CC1CCC(C)(C)C2CC12 | C=C1COS(=O)(=O)C2OC12 | 162.166 | 32.6728 | -0.3725 | 4 | 0 | 16 | 55.9 |
ClC1=C(CC2CN2)NC=C1 | Clc1cc[nH]c1CC1CN1 | false | CC1CCCC1CC1CC1 | c1c[nH]c(CC2CN2)c1 | 156.616 | 41.2974 | 1.1824 | 1 | 2 | 19 | 37.73 |
CC(CNC=O)S(C)(=O)=O | CC(CNC=O)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 165.214 | 38.3725 | -0.8345 | 3 | 1 | 21 | 63.24 | |
NC1=C2NC(=O)CC2=CS1 | Nc1scc2c1NC(=O)C2 | false | CC1CC2CCC(C)C2C1 | O=C1Cc2cscc2N1 | 154.194 | 41.0651 | 0.8249 | 3 | 2 | 16 | 55.12 |
CC1=NSC=C1C=CC#C | C#CC=Cc1csnc1C | false | CCCCC1CCCC1C | c1cnsc1 | 149.218 | 44.718 | 2.09792 | 2 | 0 | 17 | 12.89 |
CC(C)CC1=CSC(=O)N1 | CC(C)Cc1csc(=O)[nH]1 | false | CC(C)CC1CCC(C)C1 | O=c1[nH]ccs1 | 157.238 | 43.4817 | 1.6349 | 2 | 1 | 21 | 32.86 |
CNC1=CSC(OC)=C1O | CNc1csc(OC)c1O | false | CCC1CCC(CC)C1C | c1ccsc1 | 159.21 | 42.0825 | 1.504 | 4 | 2 | 19 | 41.49 |
CNCC1=C(N)C(Cl)=CO1 | CNCc1occ(Cl)c1N | false | CCCC1CCC(C)C1C | c1ccoc1 | 160.604 | 40.8941 | 1.2346 | 3 | 2 | 19 | 51.19 |
CC=CCCC1=NSC=C1 | CC=CCCc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 153.25 | 45.249 | 2.6518 | 2 | 0 | 21 | 12.89 |
C#CCC1=C(N=NS1)C#C | C#CCc1snnc1C#C | false | CCCC1CCCC1CC | c1csnn1 | 148.19 | 40.381 | 0.6951 | 3 | 0 | 14 | 25.78 |
CC1C=CC2OC1S2(=O)=O | CC1C=CC2OC1S2(=O)=O | true | CC1CCC2CC1C2(C)C | O=S1(=O)C2C=CCC1O2 | 160.194 | 35.8848 | 0.2895 | 3 | 0 | 18 | 43.37 |
NCC1=CN(C=C1)C(N)=S | NCc1ccn(C(N)=S)c1 | false | CCC1CCC(C(C)C)C1 | c1cc[nH]c1 | 155.226 | 44.5068 | 0.0385 | 3 | 2 | 19 | 56.97 |
CNC1=C(C)S(=O)(=O)C=C1 | CNC1=C(C)S(=O)(=O)C=C1 | true | CCC1CCC(C)(C)C1C | O=S1(=O)C=CC=C1 | 159.21 | 39.8195 | 0.3794 | 3 | 1 | 19 | 46.17 |
CCN1N=C(SC1=N)C=C | C=Cc1nn(CC)c(=N)s1 | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ncs1 | 155.226 | 41.7237 | 1.08697 | 4 | 1 | 19 | 41.67 |
ClC1=C2CCN2C(=N)C=C1 | N=c1ccc(Cl)c2n1CC2 | false | CC1CCC(C)C2CCC12 | N=c1cccc2n1CC2 | 154.6 | 39.0007 | 1.17707 | 2 | 1 | 17 | 28.78 |
COS(=O)(=O)NCC(C)N | COS(=O)(=O)NCC(C)N | true | CCC(C)(C)CCC(C)C | 168.218 | 37.5809 | -1.1856 | 4 | 2 | 22 | 81.42 | |
N=C1SNC2=C1OC=CC2 | N=c1s[nH]c2c1OC=CC2 | false | CC1CCC2CCCCC12 | N=c1s[nH]c2c1OC=CC2 | 154.194 | 37.9964 | 1.00427 | 3 | 2 | 16 | 48.87 |
OC1=CN=NC2=NSC=C12 | Oc1cnnc2nscc12 | false | CC1CCCC2CCCC12 | c1cc2csnc2nn1 | 153.166 | 36.8748 | 0.7919 | 5 | 1 | 13 | 58.9 |
CON1CCCNNC1=S | CON1CCCNNC1=S | true | CCC1CCCCCC1C | S=C1NCCCNN1 | 161.23 | 42.0684 | -0.3674 | 3 | 2 | 21 | 36.53 |
CC=CN1C(C)CNC1=S | CC=CN1C(=S)NCC1C | false | CCCC1C(C)CCC1C | S=C1NCCN1 | 156.254 | 46.7157 | 1.0986 | 1 | 1 | 22 | 15.27 |
OCC1=NSC(=N)N1C=C | C=Cn1c(CO)nsc1=N | false | CCC1CCC(C)C1CC | N=c1[nH]cns1 | 157.198 | 38.2685 | 0.01687 | 5 | 2 | 17 | 61.9 |
C1NC1C#CC1=CN=CS1 | C(#CC1CN1)c1cncs1 | false | C1CCC(CCC2CC2)C1 | C(#CC1CN1)c1cncs1 | 150.206 | 40.7827 | 0.4664 | 3 | 1 | 16 | 34.83 |
O=C1NSC(CN2CC2)=N1 | O=c1nc(CN2CC2)s[nH]1 | false | CC1CCC(CC2CC2)C1 | O=c1nc(CN2CC2)s[nH]1 | 157.198 | 38.0117 | -0.353 | 4 | 1 | 17 | 48.76 |
CCS(=O)(=O)CC(C)C=O | CCS(=O)(=O)CC(C)C=O | true | CCC(C)CC(C)(C)CC | 164.226 | 39.5558 | 0.2561 | 3 | 0 | 22 | 51.21 | |
O=S1(=O)NC2CC1NCC2 | O=S1(=O)NC2CCNC1C2 | false | CC1(C)CC2CCCC1C2 | O=S1(=O)NC2CCNC1C2 | 162.214 | 36.8682 | -1.0025 | 3 | 2 | 20 | 58.2 |
NC1=NSC2=C1C1CC2C1 | Nc1nsc2c1C1CC2C1 | false | CC1CCC2C3CC(C3)C12 | c1nsc2c1C1CC2C1 | 152.222 | 41.2424 | 1.6999 | 3 | 1 | 18 | 38.91 |
CC(C=C)S(=O)(=O)N(C)O | C=CC(C)S(=O)(=O)N(C)O | false | CCC(C)C(C)(C)C(C)C | 165.214 | 38.1283 | 0.2117 | 3 | 1 | 21 | 57.61 | |
O=S1(=O)COCOC11CC1 | O=S1(=O)COCOC12CC2 | false | CC1(C)CCCCC12CC2 | O=S1(=O)COCOC12CC2 | 164.182 | 32.7888 | -0.1469 | 4 | 0 | 18 | 52.6 |
O=S1(=O)OCCOCC=C1 | O=S1(=O)C=CCOCCO1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=CCOCCO1 | 164.182 | 34.8308 | -0.1233 | 4 | 0 | 18 | 52.6 |
CNC1=CSC(=N1)C#CC | CC#Cc1nc(NC)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 152.222 | 44.2127 | 1.5562 | 3 | 1 | 18 | 24.92 |
CN1CC1CS(=O)(=O)CO | CN1CC1CS(=O)(=O)CO | true | CCC(C)(C)CC1CC1C | C1CN1 | 165.214 | 37.2906 | -1.335 | 4 | 1 | 21 | 57.38 |
CN1SC(=O)C2=C1C=CC2 | Cn1sc(=O)c2c1C=CC2 | false | CC1CC(C)C2CCCC12 | O=c1s[nH]c2c1CC=C2 | 153.206 | 42.298 | 1.0161 | 3 | 0 | 17 | 22 |
NC1=CC(=N)C=C(Cl)C=N1 | N=c1cc(Cl)cnc(N)c1 | false | CC1CCC(C)CC(C)C1 | N=c1cccncc1 | 155.588 | 39.5141 | 0.79667 | 3 | 2 | 16 | 62.76 |
O=CN1CC2=CNSC2=N1 | O=CN1CC2=CNSC2=N1 | true | CCC1CC2CCCC2C1 | C1=C2CNN=C2SN1 | 155.182 | 39.0147 | -0.0928 | 4 | 1 | 15 | 44.7 |
C=CN1OCC(=C)NC1=S | C=CN1OCC(=C)NC1=S | true | CCC1CCC(C)CC1C | C=C1CONC(=S)N1 | 156.21 | 42.8617 | 0.7653 | 2 | 1 | 18 | 24.5 |
CNN=C1SC=C(C)N1O | CNN=c1scc(C)n1O | false | CCCC1CCC(C)C1C | N=c1[nH]ccs1 | 159.214 | 38.8532 | 0.13042 | 5 | 2 | 19 | 49.55 |
O=S1(=O)NC=C2OCCC12 | O=S1(=O)NC=C2OCCC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NC=C2OCCC21 | 161.182 | 34.4955 | -0.4503 | 3 | 1 | 17 | 55.4 |
O=S1(=O)NCCC2COC12 | O=S1(=O)NCCC2COC21 | false | CC1(C)CCCC2CCC21 | O=S1(=O)NCCC2COC21 | 163.198 | 34.7695 | -0.718 | 3 | 1 | 19 | 55.4 |
OC1CCCS(=O)(=O)CC1 | O=S1(=O)CCCC(O)CC1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)CCCCCC1 | 164.226 | 38.5116 | -0.054 | 3 | 1 | 22 | 54.37 |
CNC1CC1N(C)C(N)=S | CNC1CC1N(C)C(N)=S | true | CCC1CC1C(C)C(C)C | C1CC1 | 159.258 | 45.8011 | -0.4779 | 2 | 2 | 23 | 41.29 |
O=CC1=CSC2=C1NCC2 | O=Cc1csc2c1NCC2 | false | CCC1CCC2CCCC12 | c1cc2c(s1)CCN2 | 153.206 | 41.9002 | 1.5286 | 3 | 1 | 17 | 29.1 |
CC1NCC=COS1(=O)=O | CC1NCC=COS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CNCC=CO1 | 163.198 | 36.6095 | -0.2043 | 4 | 1 | 19 | 55.4 |
OCC1C2NNS(=O)(=O)C12 | O=S1(=O)NNC2C(CO)C21 | false | CCC1C2CCC(C)(C)C12 | O=S1(=O)NNC2CC21 | 164.186 | 33.343 | -2.2167 | 4 | 3 | 18 | 78.43 |
CC1=C(SC(C=C)=N1)C#N | C=Cc1nc(C)c(C#N)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 150.206 | 41.657 | 1.9662 | 3 | 0 | 16 | 36.68 |
NC(=S)N(O)C=CC1CN1 | NC(=S)N(O)C=CC1CN1 | true | CC(C)C(C)CCC1CC1 | C1CN1 | 159.214 | 41.3416 | -0.5933 | 3 | 3 | 19 | 71.43 |
NCC=C(NC(N)=S)C#C | C#CC(=CCN)NC(N)=S | false | CCCC(CC)CC(C)C | 155.226 | 45.8915 | -0.7046 | 2 | 3 | 19 | 64.07 | |
O=NC1=CC2=C(S1)C=CN2 | O=Nc1cc2[nH]ccc2s1 | false | CCC1CC2CCCC2C1 | c1cc2sccc2[nH]1 | 152.178 | 41.6307 | 2.6273 | 3 | 1 | 14 | 45.22 |
CC1C(C)C1(C)NC(N)=S | CC1C(C)C1(C)NC(N)=S | true | CC(C)CC1(C)C(C)C1C | C1CC1 | 158.27 | 46.6541 | 0.8641 | 1 | 2 | 24 | 38.05 |
CC(=O)C(=C)S(=O)(=O)C=O | C=C(C(C)=O)S(=O)(=O)C=O | false | CCC(C)(C)C(C)C(C)C | 162.166 | 35.4913 | -0.3059 | 4 | 0 | 16 | 68.28 | |
O=CC1=NC2=C(O1)SC=C2 | O=Cc1nc2ccsc2o1 | false | CCC1CC2CCCC2C1 | c1nc2ccsc2o1 | 153.162 | 37.2735 | 1.7018 | 4 | 0 | 13 | 43.1 |
CC1CC2=C(N1)SC=C2Cl | CC1Cc2c(Cl)csc2N1 | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)NCC2 | 173.668 | 46.1177 | 2.758 | 2 | 1 | 18 | 12.03 |
NC1=NC2=C(N1)C(O)=CS2 | Nc1nc2scc(O)c2[nH]1 | false | CC1CC2CCC(C)C2C1 | c1nc2sccc2[nH]1 | 155.182 | 40.0479 | 0.9122 | 4 | 3 | 15 | 74.93 |
OS(=O)(=O)C#CCC1CN1 | O=S(=O)(O)C#CCC1CN1 | false | CC(C)(C)CCCC1CC1 | C1CN1 | 161.182 | 35.7323 | -0.803 | 3 | 2 | 17 | 76.31 |
NC1=C(Cl)C(CC#C)=CS1 | C#CCc1csc(N)c1Cl | false | CCCC1CCC(C)C1C | c1ccsc1 | 171.652 | 46.2784 | 2.1594 | 2 | 1 | 16 | 26.02 |
CC1=C(N)C=CC(N)=C1Cl | Cc1c(N)ccc(N)c1Cl | false | CC1CCC(C)C(C)C1C | c1ccccc1 | 156.616 | 45.0138 | 1.81282 | 2 | 2 | 19 | 52.04 |
N#CC1=NC(=NS1)C1CC1 | N#Cc1nc(C2CC2)ns1 | false | CCC1CCC(C2CC2)C1 | c1nc(C2CC2)ns1 | 151.194 | 36.599 | 1.28718 | 4 | 0 | 15 | 49.57 |
CC(C=O)N1CCS1(=O)=O | CC(C=O)N1CCS1(=O)=O | true | CCC(C)C1CCC1(C)C | O=S1(=O)CCN1 | 163.198 | 36.0188 | -0.7808 | 3 | 0 | 19 | 54.45 |
OCC1OC(C#C)S1(=O)=O | C#CC1OC(CO)S1(=O)=O | false | CCC1CC(CC)C1(C)C | O=S1(=O)COC1 | 162.166 | 33.4996 | -1.2909 | 4 | 1 | 16 | 63.6 |
NC1=C(O)C2=C(S1)C=CC2 | Nc1sc2c(c1O)CC=C2 | false | CC1CC2CCCC2C1C | C1=Cc2sccc2C1 | 153.206 | 43.1342 | 1.6052 | 3 | 2 | 17 | 46.25 |
CC1=C2SN=CN2C(N)=C1 | Cc1cc(N)n2cnsc12 | false | CC1CC(C)C2CCCC12 | c1cc2sncn2c1 | 153.21 | 42.2184 | 1.28642 | 4 | 1 | 17 | 43.32 |
CCC1=CN=C(N)C=C1Cl | CCc1cnc(N)cc1Cl | false | CCC1CCC(C)CC1C | c1ccncc1 | 156.616 | 43.0374 | 1.8796 | 2 | 1 | 19 | 38.91 |
CN(C)C1=CC=CC=C1Cl | CN(C)c1ccccc1Cl | false | CC(C)C1CCCCC1C | c1ccccc1 | 155.628 | 45.779 | 2.406 | 1 | 0 | 20 | 3.24 |
ON=C1CNC(=S)NC=C1 | ON=C1C=CNC(=S)NC1 | false | CCC1CCCC(C)CC1 | N=C1C=CNC(=S)NC1 | 157.198 | 42.0979 | -0.192 | 3 | 3 | 17 | 56.65 |
COCC1=NC(OC)=CS1 | COCc1nc(OC)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 159.21 | 39.379 | 1.2981 | 4 | 0 | 19 | 31.35 |
C=CC#CCC1=CC=CS1 | C=CC#CCc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 148.23 | 45.996 | 2.48 | 1 | 0 | 18 | 0 |
C=CCC1=NSC(C=O)=N1 | C=CCc1nsc(C=O)n1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 154.194 | 39.1975 | 1.0791 | 4 | 0 | 16 | 42.85 |
CC(N)COC1=CC=NS1 | CC(N)COc1ccns1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 158.226 | 41.2584 | 0.8691 | 4 | 1 | 20 | 48.14 |
CCN1CC(C)CNC1=S | CCN1CC(C)CNC1=S | true | CCC1CC(C)CCC1C | S=C1NCCCN1 | 158.27 | 47.0117 | 0.8325 | 1 | 1 | 24 | 15.27 |
CC1=CC2=C(N1)SC(C)=C2 | Cc1cc2cc(C)sc2[nH]1 | false | CC1CC2CC(C)CC2C1 | c1cc2ccsc2[nH]1 | 151.234 | 45.6497 | 2.84624 | 1 | 1 | 19 | 15.79 |
CN1N=CC2=C1C=C(C)S2 | Cc1cc2c(cnn2C)s1 | false | CC1CC2CCC(C)C2C1 | c1cc2[nH]ncc2s1 | 152.222 | 43.328 | 1.94322 | 3 | 0 | 18 | 17.82 |
CCC1=CC2=NCCN2S1 | CCC1=CC2=NCCN2S1 | true | CCC1CC2CCCC2C1 | C1=CC2=NCCN2S1 | 154.238 | 44.973 | 1.6562 | 3 | 0 | 20 | 15.6 |
CC(C)CNC(=S)NC=C | C=CNC(=S)NCC(C)C | false | CCCC(C)CCC(C)C | 158.27 | 48.7714 | 1.25 | 1 | 2 | 24 | 24.06 | |
C=CC=CC1=NSC(=O)N1 | C=CC=Cc1nsc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]cns1 | 154.194 | 41.9657 | 1.0306 | 3 | 1 | 16 | 45.75 |
CCC=CCN(O)C(N)=S | CCC=CCN(O)C(N)=S | true | CCCCCC(C)C(C)C | 160.242 | 44.7089 | 0.8874 | 2 | 2 | 22 | 49.49 | |
CC=CC1=NN=C(S1)C#C | C#Cc1nnc(C=CC)s1 | false | CCCC1CCC(CC)C1 | c1nncs1 | 150.206 | 42.552 | 1.5525 | 3 | 0 | 16 | 25.78 |
CCC(=CS(N)(=O)=O)C#C | C#CC(=CS(N)(=O)=O)CC | false | CCC(CC)CC(C)(C)C | 159.21 | 40.3142 | 0.202 | 2 | 1 | 19 | 60.16 | |
CC(C)CC1=C(Cl)C=NO1 | CC(C)Cc1oncc1Cl | false | CC(C)CC1CCCC1C | c1cnoc1 | 159.616 | 40.055 | 2.5265 | 2 | 0 | 20 | 26.03 |
CCC1(C)NC2=NSN=C12 | CCC1(C)Nc2nsnc21 | false | CCC1(C)CC2CCCC21 | C1Nc2nsnc21 | 155.226 | 41.1747 | 1.5888 | 4 | 1 | 19 | 37.81 |
CS(=O)(=O)N(O)CC1CN1 | CS(=O)(=O)N(O)CC1CN1 | true | CC(CC1CC1)C(C)(C)C | C1CN1 | 166.202 | 35.127 | -1.391 | 4 | 2 | 20 | 79.55 |
CN1CCC=CN(N)C1=S | CN1CCC=CN(N)C1=S | true | CC1CCCCC(C)C1C | S=C1NC=CCCN1 | 157.242 | 45.0114 | 0.2962 | 2 | 1 | 21 | 32.5 |
CC(CO)C1=C(Cl)C=NS1 | CC(CO)c1sncc1Cl | false | CCC(C)C1CCCC1C | c1cnsc1 | 177.656 | 42.6248 | 1.8923 | 3 | 1 | 18 | 33.12 |
S=C1NN2CC2C2(CC2)N1 | S=C1NN2CC2C2(CC2)N1 | true | CC1CC2CC2C2(CC2)C1 | S=C1NN2CC2C2(CC2)N1 | 155.226 | 41.3284 | -0.4041 | 2 | 2 | 19 | 27.07 |
OC1=C(Cl)C=CC2=C1CC2 | Oc1c(Cl)ccc2c1CC2 | false | CC1CCC2CCC2C1C | c1ccc2c(c1)CC2 | 154.596 | 40.5248 | 2.1442 | 1 | 1 | 17 | 20.23 |
OC1C=CC2CC1S2(=O)=O | O=S1(=O)C2C=CC(O)C1C2 | false | CC1CCC2CC1C2(C)C | O=S1(=O)C2C=CCC1C2 | 160.194 | 36.2596 | -0.5272 | 3 | 1 | 18 | 54.37 |
CNC(=S)NC1CC1(C)N | CNC(=S)NC1CC1(C)N | true | CCC(C)CC1CC1(C)C | C1CC1 | 159.258 | 45.7908 | -0.43 | 2 | 3 | 23 | 50.08 |
CCCS(=O)(=O)C#CCO | CCCS(=O)(=O)C#CCO | true | CCCCC(C)(C)CCC | 162.21 | 38.9396 | -0.2356 | 3 | 1 | 20 | 54.37 | |
CC#CC1=CSN(O)C1=N | CC#Cc1csn(O)c1=N | false | CCCC1CCC(C)C1C | N=c1ccs[nH]1 | 154.194 | 37.9002 | 0.63777 | 4 | 2 | 16 | 49.01 |
CC(=C)C1=C(Cl)C=C(N)S1 | C=C(C)c1sc(N)cc1Cl | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 173.668 | 48.4494 | 3.0168 | 2 | 1 | 18 | 26.02 |
CC=CCC1=C(O)SN=N1 | CC=CCc1nnsc1O | false | CCCCC1CCCC1C | c1csnn1 | 156.21 | 40.0918 | 1.3623 | 4 | 1 | 18 | 46.01 |
O=S1(=O)NCC(=C1)N1CC1 | O=S1(=O)C=C(N2CC2)CN1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)C=C(N2CC2)CN1 | 160.198 | 36.5785 | -0.9236 | 3 | 1 | 18 | 49.18 |
CC1=CC=C(CO)S1(=O)=O | CC1=CC=C(CO)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)C=CC=C1 | 160.194 | 37.8456 | 0.1948 | 3 | 1 | 18 | 54.37 |
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