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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C=CC(=C)C1=CSNC1=O | C=CC(=C)c1cs[nH]c1=O | false | CCC(C)C1CCCC1C | O=c1ccs[nH]1 | 153.206 | 44.1707 | 1.6356 | 2 | 1 | 17 | 32.86 |
CC1=NS(=O)(=O)NC=CO1 | CC1=NS(=O)(=O)NC=CO1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)N=COC=CN1 | 162.17 | 35.3895 | -0.2594 | 3 | 1 | 16 | 67.76 |
CCON1C=C(Cl)C(C)=N1 | CCOn1cc(Cl)c(C)n1 | false | CCCC1CC(C)C(C)C1 | c1cn[nH]c1 | 160.604 | 39.095 | 1.29342 | 3 | 0 | 19 | 27.05 |
ClC1=C2N=CN=CN2C=C1 | Clc1ccn2cncnc12 | false | CC1CCC2CCCCC12 | c1cc2ncncn2c1 | 153.572 | 37.997 | 1.3827 | 3 | 0 | 14 | 30.19 |
CC1=CSN=C1CC=NO | Cc1csnc1CC=NO | false | CCCCC1CCCC1C | c1cnsc1 | 156.21 | 40.8335 | 1.45402 | 4 | 1 | 18 | 45.48 |
CCC(O)CNNC(N)=S | CCC(O)CNNC(N)=S | true | CCC(C)CCCC(C)C | 163.246 | 44.2216 | -0.9049 | 3 | 4 | 23 | 70.31 | |
OCCCCC1=NSC=C1 | OCCCCc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 157.238 | 42.1378 | 1.4581 | 3 | 1 | 21 | 33.12 |
ClC1=CN2OC3CC3C2=C1 | Clc1cc2n(c1)OC1CC21 | false | CC1CC2CC3CC3C2C1 | c1cc2n(c1)OC1CC21 | 155.584 | 37.168 | 1.4396 | 2 | 0 | 16 | 14.16 |
OS(=O)(=O)C1CCC2CC12 | O=S(=O)(O)C1CCC2CC21 | false | CC(C)(C)C1CCC2CC21 | C1CC2CC2C1 | 162.21 | 36.1676 | 0.6727 | 2 | 1 | 20 | 54.37 |
N#CC1NCC2=C1C=NS2 | N#CC1NCc2sncc21 | false | CCC1CCC2CCCC12 | c1nsc2c1CNC2 | 151.194 | 37.3077 | 0.81098 | 4 | 1 | 15 | 48.71 |
CNS(=O)(=O)C1=CNCC1 | CNS(=O)(=O)C1=CNCC1 | true | CCC(C)(C)C1CCCC1 | C1=CNCC1 | 162.214 | 38.6822 | -0.6297 | 3 | 2 | 20 | 58.2 |
ClC1=CON=C1CCC#C | C#CCCc1nocc1Cl | false | CCCCC1CCCC1C | c1cnoc1 | 155.584 | 38.667 | 1.8938 | 2 | 0 | 16 | 26.03 |
C=CC1=CSN(C=N)C1=N | C=Cc1csn(C=N)c1=N | false | CCC1CCC(CC)C1C | N=c1ccs[nH]1 | 153.21 | 42.4364 | 1.12724 | 4 | 2 | 17 | 52.63 |
COC(=N)NC1=CC=NS1 | COC(=N)Nc1ccns1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 157.198 | 40.4724 | 1.13617 | 4 | 2 | 17 | 58 |
C=C1C(=N)NC2=C1C=CS2 | C=C1C(=N)Nc2sccc21 | false | CC1CC2CCCC2C1C | C=C1C(=N)Nc2sccc21 | 150.206 | 44.7024 | 2.16407 | 2 | 2 | 16 | 35.88 |
CC1NS(=O)(=O)C(C)=C1C | CC1=C(C)S(=O)(=O)NC1C | false | CC1CC(C)(C)C(C)C1C | O=S1(=O)C=CCN1 | 161.226 | 39.8915 | 0.6018 | 2 | 1 | 21 | 46.17 |
CC1NC1S(=O)(=O)C(N)=N | CC1NC1S(=O)(=O)C(=N)N | false | CC1CC1C(C)(C)C(C)C | C1CN1 | 163.202 | 37.2196 | -1.38753 | 4 | 3 | 19 | 105.95 |
OCC1=C(O)C(C=C)=CS1 | C=Cc1csc(CO)c1O | false | CCC1CCC(CC)C1C | c1ccsc1 | 156.206 | 41.9976 | 1.589 | 3 | 2 | 18 | 40.46 |
NC(=N)C1(O)CCS1(=O)=O | N=C(N)C1(O)CCS1(=O)=O | false | CC(C)C1(C)CCC1(C)C | O=S1(=O)CCC1 | 164.186 | 35.2677 | -1.57053 | 4 | 3 | 18 | 104.24 |
CC=CCC(=O)S(C)(=O)=O | CC=CCC(=O)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 162.21 | 39.2818 | 0.5238 | 3 | 0 | 20 | 51.21 | |
OC1CC1NS(=O)(=O)C=C | C=CS(=O)(=O)NC1CC1O | false | CCC(C)(C)CC1CC1C | C1CC1 | 163.198 | 36.6643 | -0.8175 | 3 | 2 | 19 | 66.4 |
CCNC(=O)C1=CSC=N1 | CCNC(=O)c1cscn1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 156.21 | 40.1212 | 0.8928 | 3 | 1 | 18 | 41.99 |
CC1(C)C2COC1S2(=O)=O | CC1(C)C2COC1S2(=O)=O | true | CC1(C)C2CCC1C2(C)C | O=S1(=O)C2COC1C2 | 162.21 | 36.2288 | 0.1659 | 3 | 0 | 20 | 43.37 |
CC1=NC(=O)N2C=CSN12 | Cc1nc(=O)n2ccsn12 | false | CC1CC(C)C2CCCC12 | O=c1ncn2sccn12 | 155.182 | 37.525 | 0.16392 | 5 | 0 | 15 | 38.78 |
CC1=NC2=C(S1)C(N)=NO2 | Cc1nc2onc(N)c2s1 | false | CC1CC2CCC(C)C2C1 | c1nc2oncc2s1 | 155.182 | 38.8304 | 1.17492 | 5 | 1 | 15 | 64.94 |
CS(=O)(=O)C1(CCC1)C#C | C#CC1(S(C)(=O)=O)CCC1 | false | CCC1(C(C)(C)C)CCC1 | C1CCC1 | 158.222 | 40.2588 | 0.5869 | 2 | 0 | 20 | 34.14 |
OCC1NC1C1=NN=CS1 | OCC1NC1c1nncs1 | false | CCC1CC1C1CCCC1 | c1nnc(C2CN2)s1 | 157.198 | 36.6595 | -0.4567 | 5 | 2 | 17 | 67.95 |
CC=C(C=C)C1=CSC=N1 | C=CC(=CC)c1cscn1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 151.234 | 45.962 | 2.7324 | 2 | 0 | 19 | 12.89 |
O=CC1CC1C1=CN=NS1 | O=CC1CC1c1cnns1 | false | CCC1CC1C1CCCC1 | c1nnsc1C1CC1 | 154.194 | 36.821 | 0.8405 | 4 | 0 | 16 | 42.85 |
CC=NNC=CS(C)(=O)=O | CC=NNC=CS(C)(=O)=O | true | CCCCCCC(C)(C)C | 162.214 | 41.2855 | 0.0975 | 4 | 1 | 20 | 58.53 | |
CC1=CC=C(C=C)C=C1Cl | C=Cc1ccc(C)c(Cl)c1 | false | CCC1CCC(C)C(C)C1 | c1ccccc1 | 152.624 | 46.28 | 3.29142 | 0 | 0 | 19 | 0 |
NC1CNCS(=O)(=O)OC1 | NC1CNCS(=O)(=O)OC1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)CNCCCO1 | 166.202 | 35.7169 | -1.7792 | 5 | 2 | 20 | 81.42 |
ClC1=CSN=C1CNC=N | N=CNCc1nscc1Cl | false | CCCCC1CCCC1C | c1cnsc1 | 175.644 | 42.7474 | 1.49317 | 3 | 2 | 16 | 48.77 |
NC(=S)NC1CNC1C#N | N#CC1NCC1NC(N)=S | false | CCC1CCC1CC(C)C | C1CNC1 | 156.214 | 41.1128 | -1.31642 | 3 | 3 | 18 | 73.87 |
CC1(C)C(NS1(=O)=O)C=O | CC1(C)C(C=O)NS1(=O)=O | false | CCC1CC(C)(C)C1(C)C | O=S1(=O)CCN1 | 163.198 | 35.9865 | -0.7345 | 3 | 1 | 19 | 63.24 |
CNCC1=CC(=O)SN1N | CNCc1cc(=O)sn1N | false | CCCC1CC(C)CC1C | O=c1cc[nH]s1 | 159.214 | 41.4931 | -0.657 | 5 | 2 | 19 | 60.05 |
C=CC1=CC2=C(C1)SC=N2 | C=CC1=Cc2ncsc2C1 | false | CCC1CC2CCCC2C1 | C1=Cc2ncsc2C1 | 149.218 | 43.992 | 2.2686 | 2 | 0 | 17 | 12.89 |
CC(C)C(NC(N)=S)C=O | CC(C)C(C=O)NC(N)=S | false | CCC(CC(C)C)C(C)C | 160.242 | 44.6111 | 0.0431 | 2 | 2 | 22 | 55.12 | |
CC1C(C=O)=NNS1(=O)=O | CC1C(C=O)=NNS1(=O)=O | true | CCC1CCC(C)(C)C1C | O=S1(=O)CC=NN1 | 162.17 | 35.0165 | -1.1372 | 4 | 1 | 16 | 75.6 |
C1NC2=NSC=C2CC=C1 | C1=CCc2csnc2NC1 | false | C1CCC2CCCC2CC1 | C1=CCc2csnc2NC1 | 152.222 | 43.4477 | 1.6673 | 3 | 1 | 18 | 24.92 |
OC1C(=C)OC2=C1SC=C2 | C=C1Oc2ccsc2C1O | false | CC1CC2CCCC2C1C | C=C1Cc2sccc2O1 | 154.19 | 39.0468 | 1.6876 | 3 | 1 | 16 | 29.46 |
CC1=CSC(=C1)C(=O)C#C | C#CC(=O)c1cc(C)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 150.202 | 42.2195 | 1.87242 | 2 | 0 | 16 | 17.07 |
CC(C)(C)CC1=CSN=N1 | CC(C)(C)Cc1csnn1 | false | CC(C)(C)CC1CCCC1 | c1csnn1 | 156.254 | 43.068 | 2.1267 | 3 | 0 | 22 | 25.78 |
CC(C)(N)CCS(N)(=O)=O | CC(C)(N)CCS(N)(=O)=O | true | CC(C)(C)CCC(C)(C)C | 166.246 | 40.8576 | -0.5977 | 3 | 2 | 24 | 86.18 | |
CNC=CS(=O)(=O)N(C)C | CNC=CS(=O)(=O)N(C)C | true | CCCCC(C)(C)C(C)C | 164.23 | 40.8065 | -0.4316 | 3 | 1 | 22 | 49.41 | |
CCC1CNCS(=O)(=O)C1 | CCC1CNCS(=O)(=O)C1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CCCNC1 | 163.242 | 40.4375 | -0.0119 | 3 | 1 | 23 | 46.17 |
CC1=C(NC(N)=S)N=CO1 | Cc1ocnc1NC(N)=S | false | CC(C)CC1CCCC1C | c1cocn1 | 157.198 | 41.6481 | 0.63852 | 3 | 2 | 17 | 64.08 |
COC1=C(C=CS1)N1CC1 | COc1sccc1N1CC1 | false | CCC1CCCC1C1CC1 | c1cc(N2CC2)cs1 | 155.222 | 43.084 | 1.5767 | 3 | 0 | 19 | 12.24 |
CC(C)S(=O)(=O)NC(N)=O | CC(C)S(=O)(=O)NC(N)=O | true | CC(C)CC(C)(C)C(C)C | 166.202 | 36.7749 | -0.6071 | 3 | 2 | 20 | 89.26 | |
CC1=CSC=C1C(=O)C#C | C#CC(=O)c1cscc1C | false | CCC(C)C1CCCC1C | c1ccsc1 | 150.202 | 42.2195 | 1.87242 | 2 | 0 | 16 | 17.07 |
CNS(=O)(=O)C1CCNC1 | CNS(=O)(=O)C1CCNC1 | true | CCC(C)(C)C1CCCC1 | C1CCNC1 | 164.23 | 39.2542 | -1.1025 | 3 | 2 | 22 | 58.2 |
CC1=CSC=C1ONC=N | Cc1cscc1ONC=N | false | CCCCC1CCCC1C | c1ccsc1 | 156.21 | 41.6034 | 1.54699 | 3 | 2 | 18 | 45.11 |
CC1(O)CS(=O)(=O)CC=C1 | CC1(O)C=CCS(=O)(=O)C1 | false | CC1(C)CCCC(C)(C)C1 | O=S1(=O)CC=CCC1 | 162.21 | 38.4176 | -0.278 | 3 | 1 | 20 | 54.37 |
N=C1NC2(CC2)CS1(=O)=O | N=C1NC2(CC2)CS1(=O)=O | true | CC1CC2(CC2)CC1(C)C | N=C1NC2(CC2)CS1(=O)=O | 160.198 | 36.6142 | -0.52823 | 3 | 2 | 18 | 70.02 |
COC(CS(C)(=O)=O)C#N | COC(C#N)CS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 163.198 | 36.1208 | -0.43042 | 4 | 0 | 19 | 67.16 | |
NCC(O)(C#C)S(N)(=O)=O | C#CC(O)(CN)S(N)(=O)=O | false | CCC(C)(CC)C(C)(C)C | 164.186 | 35.9444 | -2.4446 | 4 | 3 | 18 | 106.41 | |
NC1=NC(OCC=C)=CS1 | C=CCOc1csc(N)n1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 156.21 | 42.2184 | 1.2901 | 4 | 1 | 18 | 48.14 |
CN1NCS(=O)(=O)CC1=O | CN1NCS(=O)(=O)CC1=O | true | CC1CCC(C)(C)CC1C | O=C1CS(=O)(=O)CNN1 | 164.186 | 34.5595 | -1.6647 | 4 | 1 | 18 | 66.48 |
O=S(=O)(OC=CC#C)C#C | C#CC=COS(=O)(=O)C#C | false | CCCCCC(C)(C)CC | 156.162 | 36.8108 | 0.0704 | 3 | 0 | 14 | 43.37 | |
OC1=C2C(NS2(=O)=O)=CN1 | O=S1(=O)Nc2c[nH]c(O)c21 | false | CC1CCC2CC(C)(C)C12 | O=S1(=O)Nc2c[nH]cc21 | 160.154 | 33.266 | -0.1655 | 3 | 3 | 14 | 82.19 |
CC(=C)OC1=CC(C)=NS1 | C=C(C)Oc1cc(C)ns1 | false | CC(C)CC1CCC(C)C1 | c1cnsc1 | 155.222 | 42.293 | 2.36392 | 3 | 0 | 19 | 22.12 |
CN1C=C2SC=NC2=C1C | Cc1c2ncsc2cn1C | false | CC1CC2CCCC2C1C | c1nc2c[nH]cc2s1 | 152.222 | 43.328 | 1.94322 | 3 | 0 | 18 | 17.82 |
NC1C=CC2=C(O)SN=C12 | NC1C=Cc2c1nsc2O | false | CC1CCC2C(C)CCC12 | C1=Cc2csnc2C1 | 154.194 | 39.7412 | 0.8753 | 4 | 2 | 16 | 59.14 |
CC1=CSC(C(N)=C)=C1O | C=C(N)c1scc(C)c1O | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 155.222 | 43.9422 | 1.69152 | 3 | 2 | 19 | 46.25 |
CC=CC(C)S(=O)(=O)CO | CC=CC(C)S(=O)(=O)CO | true | CCCC(C)C(C)(C)CC | 164.226 | 40.2816 | 0.3156 | 3 | 1 | 22 | 54.37 | |
OC1C=NN=C2SNC=C12 | OC1C=NN=C2SNC=C21 | false | CC1CCCC2CCCC12 | C1=NN=C2SNC=C2C1 | 155.182 | 40.7435 | -0.1195 | 5 | 2 | 15 | 56.98 |
NCCCN1SC=NC1=O | NCCCn1scnc1=O | false | CCCCC1CCCC1C | O=c1ncs[nH]1 | 159.214 | 40.0454 | -0.3464 | 5 | 1 | 19 | 60.91 |
O=C1SC=C2CNCCN12 | O=c1scc2n1CCNC2 | false | CC1CCC2CCCCC12 | O=c1scc2n1CCNC2 | 156.21 | 40.2857 | 0.013 | 4 | 1 | 18 | 34.03 |
O=C(C1CC1)C1=CSN=C1 | O=C(c1cnsc1)C1CC1 | false | CC(C1CCCC1)C1CC1 | O=C(c1cnsc1)C1CC1 | 153.206 | 39.1685 | 1.7358 | 3 | 0 | 17 | 29.96 |
COC1=NN(C=C)C=C1Cl | C=Cn1cc(Cl)c(OC)n1 | false | CCC1CC(C)C(CC)C1 | c1cn[nH]c1 | 158.588 | 40.176 | 1.6456 | 3 | 0 | 17 | 27.05 |
CC(C#N)C1=CN=C(N)S1 | CC(C#N)c1cnc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 153.21 | 40.5544 | 1.35238 | 4 | 1 | 17 | 62.7 |
COC(C)CS(=O)(=O)OC | COC(C)CS(=O)(=O)OC | true | CCC(C)CC(C)(C)CC | 168.214 | 37.2668 | -0.0025 | 4 | 0 | 22 | 52.6 | |
CNCC1=NC=C(OC)S1 | CNCc1ncc(OC)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 158.226 | 41.4297 | 0.8711 | 4 | 1 | 20 | 34.15 |
CC=CCS(=O)(=O)OC=C | C=COS(=O)(=O)CC=CC | false | CCCCC(C)(C)CCC | 162.21 | 39.8828 | 1.0524 | 3 | 0 | 20 | 43.37 | |
CS(=O)(=O)OCC1CC1N | CS(=O)(=O)OCC1CC1N | true | CC1CC1CCC(C)(C)C | C1CC1 | 165.214 | 36.8782 | -0.6902 | 4 | 1 | 21 | 69.39 |
CC(=NN)N1CCS1(=O)=O | CC(=NN)N1CCS1(=O)=O | true | CCC(C)C1CCC1(C)C | O=S1(=O)CCN1 | 163.202 | 37.7892 | -1.0761 | 4 | 1 | 19 | 75.76 |
CC(O)COC1=CC=NS1 | CC(O)COc1ccns1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 159.21 | 39.2898 | 0.9027 | 4 | 1 | 19 | 42.35 |
NC1=C(COC=C)C=CS1 | C=COCc1ccsc1N | false | CCCCC1CCCC1C | c1ccsc1 | 155.222 | 43.7174 | 1.9904 | 3 | 1 | 19 | 35.25 |
OC1=C(C#N)C(C=C)=NS1 | C=Cc1nsc(O)c1C#N | false | CCC1CCC(C)C1CC | c1cnsc1 | 152.178 | 38.5848 | 1.36338 | 4 | 1 | 14 | 56.91 |
CC1=CC2=C(C1)SC(N)=C2 | CC1=Cc2cc(N)sc2C1 | false | CC1CC2CC(C)CC2C1 | C1=Cc2ccsc2C1 | 151.234 | 46.0864 | 2.2897 | 2 | 1 | 19 | 26.02 |
CCCC1CN(O)S1(=O)=O | CCCC1CN(O)S1(=O)=O | true | CCCC1CC(C)C1(C)C | O=S1(=O)CCN1 | 165.214 | 36.1083 | 0.1897 | 3 | 1 | 21 | 57.61 |
O=S1(=O)CCNC2CC2C1 | O=S1(=O)CCNC2CC2C1 | true | CC1(C)CCCC2CC2C1 | O=S1(=O)CCNC2CC2C1 | 161.226 | 38.5515 | -0.6071 | 3 | 1 | 21 | 46.17 |
NC=CS(=O)(=O)CN1CC1 | NC=CS(=O)(=O)CN1CC1 | true | CCCC(C)(C)CC1CC1 | C1CN1 | 162.214 | 38.6872 | -0.8958 | 4 | 1 | 20 | 63.17 |
CC1=C(O)N=C2N=CSN12 | Cc1c(O)nc2ncsn12 | false | CC1CC2CCCC2C1C | c1cn2scnc2n1 | 155.182 | 37.2658 | 0.80482 | 5 | 1 | 15 | 50.42 |
OC1=CSC(NCC=C)=C1 | C=CCNc1cc(O)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 155.222 | 44.6705 | 2.0516 | 3 | 2 | 19 | 32.26 |
CC1C=CC2=C1OC=C2Cl | CC1C=Cc2c(Cl)coc21 | false | CC1CCC2C(C)CCC12 | C1=Cc2ccoc2C1 | 154.596 | 41.167 | 3.0633 | 1 | 0 | 17 | 13.14 |
CNN=CCC1=CC=NS1 | CNN=CCc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 155.226 | 43.3697 | 0.8908 | 4 | 1 | 19 | 37.28 |
CCNC1=C(C)SC(C)=N1 | CCNc1nc(C)sc1C | false | CCCC1CC(C)CC1C | c1cscn1 | 156.254 | 45.7517 | 2.19174 | 3 | 1 | 22 | 24.92 |
O=S1(=O)CN2CCOCC12 | O=S1(=O)CN2CCOCC21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)CN2CCOCC21 | 163.198 | 35.0998 | -0.9694 | 4 | 0 | 19 | 46.61 |
CN(C)C1=CC(Cl)=CN=N1 | CN(C)c1cc(Cl)cnn1 | false | CC1CCCC(C(C)C)C1 | c1ccnnc1 | 157.604 | 41.369 | 1.196 | 3 | 0 | 18 | 29.02 |
CN1C=NCC1S(O)(=O)=O | CN1C=NCC1S(=O)(=O)O | false | CC1CCCC1C(C)(C)C | C1=NCCN1 | 164.186 | 36.4586 | -0.826 | 4 | 1 | 18 | 69.97 |
C=CC1=CSC2=C1C=NS2 | C=Cc1csc2sncc12 | false | CCC1CCC2CCCC12 | c1cc2cnsc2s1 | 167.258 | 47.588 | 3.0008 | 3 | 0 | 15 | 12.89 |
CC(N)CC1CN1C(N)=S | CC(N)CC1CN1C(N)=S | true | CC(C)CC1CC1C(C)C | C1CN1 | 159.258 | 45.5458 | -0.3485 | 2 | 2 | 23 | 55.05 |
CC(C)S(=O)(=O)CCC=C | C=CCCS(=O)(=O)C(C)C | false | CCCCC(C)(C)C(C)C | 162.254 | 43.7368 | 1.3857 | 2 | 0 | 24 | 34.14 | |
ON1C2CC=CC2S1(=O)=O | O=S1(=O)C2C=CCC2N1O | false | CC1C2CCCC2C1(C)C | O=S1(=O)NC2CC=CC21 | 161.182 | 33.8783 | -0.2819 | 3 | 1 | 17 | 57.61 |
NN=C1SN(O)C=C1C=C | C=Cc1cn(O)sc1=NN | false | CCC1CC(C)CC1CC | N=c1cc[nH]s1 | 157.198 | 39.3349 | 0.2043 | 5 | 2 | 17 | 63.54 |
CNC1(C)CS(=O)(=O)C1O | CNC1(C)CS(=O)(=O)C1O | true | CCC1(C)CC(C)(C)C1C | O=S1(=O)CCC1 | 165.214 | 37.2583 | -1.2887 | 4 | 2 | 21 | 66.4 |
O=C1NCC1C1=CSC=C1 | O=C1NCC1c1ccsc1 | false | CC1CCC1C1CCCC1 | O=C1NCC1c1ccsc1 | 153.206 | 40.0697 | 0.9615 | 2 | 1 | 17 | 29.1 |
OS(=O)(=O)C1CC(N1)C=C | C=CC1CC(S(=O)(=O)O)N1 | false | CCC1CC(C(C)(C)C)C1 | C1CNC1 | 163.198 | 37.0743 | -0.2518 | 3 | 2 | 19 | 66.4 |
NC1=C(Cl)C(C#C)=C(N)O1 | C#Cc1c(N)oc(N)c1Cl | false | CCC1C(C)CC(C)C1C | c1ccoc1 | 156.572 | 40.4778 | 1.0787 | 3 | 2 | 15 | 65.18 |
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