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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1CC11CNNS1(=O)=O | CC1CC12CNNS2(=O)=O | false | CC1CC12CCCC2(C)C | O=S1(=O)NNCC12CC2 | 162.214 | 36.5702 | -0.7974 | 3 | 2 | 20 | 58.2 |
CC(C=C)S(=O)(=O)C1CC1 | C=CC(C)S(=O)(=O)C1CC1 | false | CCC(C)C(C)(C)C1CC1 | C1CC1 | 160.238 | 41.6008 | 1.1381 | 2 | 0 | 22 | 34.14 |
CNC1CC(C=O)S1(=O)=O | CNC1CC(C=O)S1(=O)=O | true | CCC1CC(CC)C1(C)C | O=S1(=O)CCC1 | 163.198 | 36.2365 | -1.0821 | 4 | 1 | 19 | 63.24 |
COC=CCNC(=S)NN | COC=CCNC(=S)NN | true | CCCCCCC(C)CC | 161.23 | 44.0728 | -0.5157 | 3 | 3 | 21 | 59.31 | |
OC1C2C1S(=O)(=O)NC2=N | N=C1NS(=O)(=O)C2C(O)C12 | false | CC1CC(C)(C)C2C(C)C12 | N=C1NS(=O)(=O)C2CC12 | 162.17 | 33.067 | -1.74403 | 4 | 3 | 16 | 90.25 |
NC1=C2SNC(=O)C2=CN1 | Nc1[nH]cc2c(=O)[nH]sc12 | false | CC1CCC2C(C)CCC12 | O=c1[nH]sc2c[nH]cc12 | 155.182 | 41.2088 | 0.4999 | 3 | 3 | 15 | 74.67 |
NC(=S)N(N=C)C(=O)C#C | C#CC(=O)N(N=C)C(N)=S | false | CCC(C)C(CC)C(C)C | 155.182 | 42.0134 | -0.6926 | 3 | 1 | 15 | 58.69 | |
CN=C1ON=C(C)C(Cl)=C1 | CN=c1cc(Cl)c(C)no1 | false | CCC1CCC(C)C(C)C1 | N=c1cccno1 | 158.588 | 37.737 | 1.16692 | 3 | 0 | 17 | 38.39 |
CN1C=C(SC1=N)C=NO | Cn1cc(C=NO)sc1=N | false | CCCC1CC(C)C(C)C1 | N=c1[nH]ccs1 | 157.198 | 38.5252 | 0.37417 | 5 | 2 | 17 | 61.37 |
O=C1SC=NN1CCC#C | C#CCCn1ncsc1=O | false | CCCCC1CCCC1C | O=c1[nH]ncs1 | 154.194 | 39.824 | 0.3281 | 4 | 0 | 16 | 34.89 |
OCCCOC1=CSC=C1 | OCCCOc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 158.222 | 41.5168 | 1.5093 | 3 | 1 | 20 | 29.46 |
CCC1C(C)N(C)S1(=O)=O | CCC1C(C)N(C)S1(=O)=O | true | CCC1C(C)C(C)C1(C)C | O=S1(=O)CCN1 | 163.242 | 40.2238 | 0.4287 | 2 | 0 | 23 | 37.38 |
NC(=N)COC1=CSN=C1 | N=C(N)COc1cnsc1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 157.198 | 39.5231 | 0.45787 | 4 | 2 | 17 | 71.99 |
CC1=CC(O)=C(Cl)C(C)=N1 | Cc1cc(O)c(Cl)c(C)n1 | false | CC1CC(C)C(C)C(C)C1 | c1ccncc1 | 157.6 | 40.3858 | 2.05744 | 2 | 1 | 18 | 33.12 |
CCC1NC(=O)CS1(=O)=O | CCC1NC(=O)CS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=C1CS(=O)(=O)CN1 | 163.198 | 36.0085 | -0.7329 | 3 | 1 | 19 | 63.24 |
CC(C)C1=CC=C(Cl)C=C1 | CC(C)c1ccc(Cl)cc1 | false | CC1CCC(C(C)C)CC1 | c1ccccc1 | 154.64 | 45.541 | 3.4634 | 0 | 0 | 21 | 0 |
CNC1CC1(N)S(N)(=O)=O | CNC1CC1(N)S(N)(=O)=O | true | CCC1CC1(C)C(C)(C)C | C1CC1 | 165.218 | 37.4903 | -2.0784 | 4 | 3 | 21 | 98.21 |
C#CC1CC2=C(C1)N=NS2 | C#CC1Cc2nnsc2C1 | false | CCC1CC2CCCC2C1 | C1Cc2nnsc2C1 | 150.206 | 39.64 | 0.8861 | 3 | 0 | 16 | 25.78 |
NC1=C(CC=C1)S(N)(=O)=O | NC1=C(S(N)(=O)=O)CC=C1 | false | CC1CCCC1C(C)(C)C | C1=CCC=C1 | 160.198 | 38.0776 | -0.5949 | 3 | 2 | 18 | 86.18 |
O=S1(=O)CNN2N=CC=C12 | O=S1(=O)CNn2nccc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CNn2nccc21 | 159.17 | 33.6405 | -0.8286 | 5 | 1 | 15 | 63.99 |
CC(C)=C(C)S(=O)(=O)NO | CC(C)=C(C)S(=O)(=O)NO | true | CCC(C)(C)C(C)C(C)C | 165.214 | 37.89 | 0.6088 | 3 | 2 | 21 | 66.4 | |
NC(=S)NC1CNCC1O | NC(=S)NC1CNCC1O | true | CC(C)CC1CCCC1C | C1CCNC1 | 161.23 | 42.5856 | -1.8477 | 3 | 4 | 21 | 70.31 |
O=S1(=O)OCC11CNN=C1 | O=S1(=O)OCC12C=NNC2 | false | CC1(C)CCC12CCCC2 | O=S1(=O)OCC12C=NNC2 | 162.17 | 34.0975 | -1.3258 | 5 | 1 | 16 | 67.76 |
CC1=CCOCS(=O)(=O)O1 | CC1=CCOCS(=O)(=O)O1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)COCC=CO1 | 164.182 | 34.5808 | 0.2243 | 4 | 0 | 18 | 52.6 |
NCC1=NN=C(S1)C1CC1 | NCc1nnc(C2CC2)s1 | false | CCC1CCC(C2CC2)C1 | c1nnc(C2CC2)s1 | 155.226 | 39.7754 | 0.8742 | 4 | 1 | 19 | 51.8 |
ClC1=CC(=N)N(C=O)C=C1 | N=c1cc(Cl)ccn1C=O | false | CCC1CCC(C)CC1C | N=c1cccc[nH]1 | 156.572 | 37.4452 | 0.65927 | 3 | 1 | 15 | 45.85 |
N=C1C=CNC2=CSN=C12 | N=c1cc[nH]c2csnc12 | false | CC1CCCC2CCCC12 | N=c1cc[nH]c2csnc12 | 151.194 | 39.8254 | 1.10387 | 3 | 2 | 15 | 52.53 |
C=C1CC2=C(N=CS2)C1=C | C=C1Cc2scnc2C1=C | false | CC1CC2CCCC2C1C | C=C1Cc2scnc2C1=C | 149.218 | 43.992 | 2.2686 | 2 | 0 | 17 | 12.89 |
CC1=NSC=C1CCC=O | Cc1nscc1CCC=O | false | CCCCC1CCCC1C | c1cnsc1 | 155.222 | 41.236 | 1.58302 | 3 | 0 | 19 | 29.96 |
OCC1OC1S(=O)(=O)C=C | C=CS(=O)(=O)C1OC1CO | false | CCC1CC1C(C)(C)CC | C1CO1 | 164.182 | 34.8636 | -0.7381 | 4 | 1 | 18 | 66.9 |
COC(=C)C1COS1(=O)=O | C=C(OC)C1COS1(=O)=O | false | CCC(C)C1CCC1(C)C | O=S1(=O)CCO1 | 164.182 | 34.8088 | -0.1249 | 4 | 0 | 18 | 52.6 |
O=S1(=O)NC(C#C)C2OC12 | C#CC1NS(=O)(=O)C2OC12 | false | CCC1CC(C)(C)C2CC12 | O=S1(=O)NCC2OC21 | 159.166 | 33.3375 | -1.3539 | 3 | 1 | 15 | 58.7 |
NCCNCC1=CC=CS1 | NCCNCc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 156.254 | 45.0801 | 0.7964 | 3 | 2 | 22 | 38.05 |
NN1C=C(Cl)C(O)=C1C#C | C#Cc1c(O)c(Cl)cn1N | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 156.572 | 39.1922 | 0.5422 | 3 | 2 | 15 | 51.18 |
NS(=O)(=O)C1CN(C1)N=C | C=NN1CC(S(N)(=O)=O)C1 | false | CCC1CC(C(C)(C)C)C1 | C1CNC1 | 163.202 | 38.0172 | -1.4253 | 4 | 1 | 19 | 75.76 |
CC(NC=N)C1=CN=CS1 | CC(NC=N)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 155.226 | 42.4484 | 1.40077 | 3 | 2 | 19 | 48.77 |
CNC(=S)NC(=N)C#CC | CC#CC(=N)NC(=S)NC | false | CCCC(C)CC(C)CC | 155.226 | 45.9701 | 0.08087 | 2 | 3 | 19 | 47.91 | |
CC1=CS(=O)(=O)N=CC1=O | CC1=CS(=O)(=O)N=CC1=O | true | CC1CCC(C)(C)CC1C | O=C1C=CS(=O)(=O)N=C1 | 159.166 | 36.1758 | -0.1265 | 3 | 0 | 15 | 63.57 |
ClC1=CN=CC=C1CC=O | O=CCc1ccncc1Cl | false | CCCC1CCCCC1C | c1ccncc1 | 155.584 | 39.015 | 1.4764 | 2 | 0 | 16 | 29.96 |
CNCS(=O)(=O)C1(C)CO1 | CNCS(=O)(=O)C1(C)CO1 | true | CCCC(C)(C)C1(C)CC1 | C1CO1 | 165.214 | 37.2035 | -0.6755 | 4 | 1 | 21 | 58.7 |
CC(CCO)NC(=S)NN | CC(CCO)NC(=S)NN | true | CCCC(C)CC(C)CC | 163.246 | 44.2216 | -0.9049 | 3 | 4 | 23 | 70.31 | |
C=COC=CC1=NSN=C1 | C=COC=Cc1cnsn1 | false | CCCCCC1CCCC1 | c1cnsn1 | 154.194 | 40.225 | 1.6689 | 4 | 0 | 16 | 35.01 |
CC1(CNC(=S)N1)C=NO | CC1(C=NO)CNC(=S)N1 | false | CCCC1(C)CCC(C)C1 | S=C1NCCN1 | 159.214 | 42.4199 | -0.3172 | 3 | 3 | 19 | 56.65 |
N=C1CCNC(=S)N1C=O | N=C1CCNC(=S)N1C=O | true | CCC1C(C)CCCC1C | N=C1CCNC(=S)N1 | 157.198 | 40.8474 | -0.29973 | 3 | 2 | 17 | 56.19 |
CC1NC1C1CN1C(N)=S | CC1NC1C1CN1C(N)=S | true | CC(C)C1CC1C1CC1C | C1NC1C1CN1 | 157.242 | 43.6651 | -0.7255 | 2 | 2 | 21 | 50.97 |
CC(=CCO)S(=O)(=O)C#N | CC(=CCO)S(=O)(=O)C#N | true | CCCC(C)C(C)(C)CC | 161.182 | 35.3756 | -0.22162 | 4 | 1 | 17 | 78.16 | |
CC(NC(=S)NC=C)C#C | C#CC(C)NC(=S)NC=C | false | CCCC(C)CC(C)CC | 154.238 | 47.3614 | 0.6157 | 1 | 2 | 20 | 24.06 | |
NC(C=C)C1=NC(N)=CS1 | C=CC(N)c1nc(N)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 155.226 | 43.6518 | 0.9111 | 4 | 2 | 19 | 64.93 |
COCC1=C(N)OC=C1Cl | COCc1c(Cl)coc1N | false | CCCC1C(C)CCC1C | c1ccoc1 | 161.588 | 38.8434 | 1.6616 | 3 | 1 | 18 | 48.39 |
CC1=C(Cl)C=C(O)NC1=O | Cc1c(Cl)cc(O)[nH]c1=O | false | CC1CC(C)C(C)C(C)C1 | O=c1cccc[nH]1 | 159.572 | 38.4745 | 1.04232 | 2 | 2 | 16 | 53.09 |
CC(C)(C#C)S(=O)(=O)C#N | C#CC(C)(C)S(=O)(=O)C#N | false | CCC(C)(C)C(C)(C)CC | 157.194 | 37.4448 | 0.29408 | 3 | 0 | 17 | 57.93 | |
CC1C=CNC(=S)NC1=N | CC1C=CNC(=S)NC1=N | true | CC1CCCC(C)C(C)C1 | N=C1CC=CNC(=S)N1 | 155.226 | 44.9001 | 0.59117 | 2 | 3 | 19 | 47.91 |
CN(CC=C)C1=CSC=N1 | C=CCN(C)c1cscn1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 154.238 | 45.581 | 1.7653 | 3 | 0 | 20 | 16.13 |
NC1=C(SN=C1CO)C=C | C=Cc1snc(CO)c1N | false | CCC1CCC(CC)C1C | c1cnsc1 | 156.21 | 42.5402 | 0.8606 | 4 | 2 | 18 | 59.14 |
O=S1(=O)CC2(CC2)N=CN1 | O=S1(=O)CC2(CC2)N=CN1 | true | CC1(C)CCCC2(CC2)C1 | O=S1(=O)CC2(CC2)N=CN1 | 160.198 | 37.3795 | -0.5197 | 3 | 1 | 18 | 58.53 |
CN=C1N=CC2=C1N=CS2 | CN=C1N=Cc2scnc21 | false | CCC1CCC2CCCC12 | N=C1N=Cc2scnc21 | 151.194 | 42.169 | 0.952 | 3 | 0 | 15 | 37.61 |
CCNCC1=NC(C)=NS1 | CCNCc1nc(C)ns1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 157.242 | 42.0267 | 0.95602 | 4 | 1 | 21 | 37.81 |
CN=CN(C)CS(C)(=O)=O | CN=CN(C)CS(C)(=O)=O | true | CCCC(C)CC(C)(C)C | 164.23 | 41.8898 | -0.4216 | 3 | 0 | 22 | 49.74 | |
N=CN=C1NC(=CS1)C#C | C#Cc1csc(=NC=N)[nH]1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 151.194 | 40.9514 | 0.56527 | 2 | 2 | 15 | 52 |
CN=C1N=CC2=C1SC=C2 | CN=C1N=Cc2ccsc21 | false | CCC1CCC2CCCC12 | N=C1N=Cc2ccsc21 | 150.206 | 44.374 | 1.557 | 2 | 0 | 16 | 24.72 |
NC(=O)C1=NN=C(S1)C=C | C=Cc1nnc(C(N)=O)s1 | false | CCC1CCC(C(C)C)C1 | c1nncs1 | 155.182 | 38.5179 | 0.28 | 4 | 1 | 15 | 68.87 |
CC1NC(=S)NC(=O)C1N | CC1NC(=S)NC(=O)C1N | true | CC1CC(C)C(C)C(C)C1 | O=C1CCNC(=S)N1 | 159.214 | 41.3138 | -1.2935 | 3 | 3 | 19 | 67.15 |
NCC1=CC(OC=C)=NS1 | C=COc1cc(CN)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 156.21 | 40.8304 | 1.1241 | 4 | 1 | 18 | 48.14 |
ClC1=CSN2C(=N)CN=C12 | N=C1CN=C2C(Cl)=CSN12 | false | CC1CCC2C(C)CCC12 | N=C1CN=C2C=CSN12 | 173.628 | 43.3947 | 1.41977 | 3 | 1 | 14 | 39.45 |
CN(C)C1=NC(=NS1)C#C | C#Cc1nsc(N(C)C)n1 | false | CCC1CCC(C(C)C)C1 | c1ncsn1 | 153.21 | 42.171 | 0.5854 | 4 | 0 | 17 | 29.02 |
ONC(=S)N1C=CCC=C1 | ONC(=S)N1C=CCC=C1 | true | CCC(C)C1CCCCC1 | C1=CNC=CC1 | 156.21 | 42.2562 | 0.9832 | 2 | 2 | 18 | 35.5 |
C=CC1=C2OC(=O)C2=NS1 | C=Cc1snc2c1OC2=O | false | CCC1CCC2C(C)CC12 | O=C1Oc2csnc21 | 153.162 | 37.1635 | 1.3187 | 4 | 0 | 13 | 39.19 |
N#CC1=CSC2=C1C=NS2 | N#Cc1csc2sncc12 | false | CCC1CCC2CCCC12 | c1cc2cnsc2s1 | 166.23 | 42.212 | 2.22948 | 4 | 0 | 12 | 36.68 |
C=NN=COC1=CSN=C1 | C=NN=COc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 155.182 | 40.783 | 1.1658 | 5 | 0 | 15 | 46.84 |
CC1=CSC2=C1C(N)CN2 | Cc1csc2c1C(N)CN2 | false | CC1CCC2CCC(C)C12 | c1cc2c(s1)NCC2 | 154.238 | 44.4741 | 1.48182 | 3 | 2 | 20 | 38.05 |
CC1=CNC(=S)NCC1N | CC1=CNC(=S)NCC1N | true | CC1CCC(C)C(C)CC1 | S=C1NC=CCCN1 | 157.242 | 45.4688 | -0.3048 | 2 | 3 | 21 | 50.08 |
O=S1(=O)C2OC2C2CNC12 | O=S1(=O)C2NCC2C2OC21 | false | CC1(C)C2CCC2C2CC21 | O=S1(=O)C2NCC2C2OC21 | 161.182 | 32.8615 | -1.3148 | 4 | 1 | 17 | 58.7 |
C=CC1CCC2=C1C=CS2 | C=CC1CCc2sccc21 | false | CCC1CCC2CCCC12 | c1cc2c(s1)CCC2 | 150.246 | 45.578 | 2.9639 | 1 | 0 | 20 | 0 |
CCCN(O)C(=S)N(C)N | CCCN(O)C(=S)N(C)N | true | CCCC(C)C(C)C(C)C | 163.246 | 43.3319 | 0.178 | 3 | 2 | 23 | 52.73 | |
CCC1=NC(OC=C)=CS1 | C=COc1csc(CC)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 155.222 | 42.317 | 2.2278 | 3 | 0 | 19 | 22.12 |
CC1=C2CC(O)CC2=CS1 | Cc1scc2c1CC(O)C2 | false | CC1CC2CCC(C)C2C1 | c1scc2c1CCC2 | 154.234 | 42.4708 | 1.51602 | 2 | 1 | 20 | 20.23 |
COC(C)=CN(N)C(N)=S | COC(C)=CN(N)C(N)=S | true | CCC(C)CC(C)C(C)C | 161.23 | 43.5778 | -0.0866 | 3 | 2 | 21 | 64.51 | |
CN1C=CC(NC(N)=S)=C1 | Cn1ccc(NC(N)=S)c1 | false | CC(C)CC1CCC(C)C1 | c1cc[nH]c1 | 155.226 | 45.8211 | 0.6806 | 2 | 2 | 19 | 42.98 |
O=S1(=O)CC2COC1OC2 | O=S1(=O)CC2COC1OC2 | true | CC1(C)CC2CCC1CC2 | O=S1(=O)CC2COC1OC2 | 164.182 | 32.9688 | -0.6386 | 4 | 0 | 18 | 52.6 |
CC(=C)C1NC(=S)NC1=N | C=C(C)C1NC(=S)NC1=N | false | CC1CC(C)C(C(C)C)C1 | N=C1CNC(=S)N1 | 155.226 | 45.1981 | 0.38607 | 2 | 3 | 19 | 47.91 |
CC1=NC(CN)=CC=C1Cl | Cc1nc(CN)ccc1Cl | false | CCC1CCC(C)C(C)C1 | c1ccncc1 | 156.616 | 41.8754 | 1.50212 | 2 | 1 | 19 | 38.91 |
CN1CC1S(=O)(=O)C(C)=C | C=C(C)S(=O)(=O)C1CN1C | false | CC1CC1C(C)(C)C(C)C | C1CN1 | 161.226 | 40.1518 | 0.2063 | 3 | 0 | 21 | 37.15 |
CC12CC1C=CS(=O)(=O)N2 | CC12CC1C=CS(=O)(=O)N2 | true | CC1(C)CCC2CC2(C)C1 | O=S1(=O)C=CC2CC2N1 | 159.21 | 37.7075 | 0.2117 | 2 | 1 | 19 | 46.17 |
N=CNC1=CC=C(S1)C#N | N#Cc1ccc(NC=N)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 151.194 | 41.4404 | 1.63875 | 3 | 2 | 15 | 59.67 |
CC=C1N(C)C(=S)NC1=N | CC=C1C(=N)NC(=S)N1C | false | CCC1C(C)CC(C)C1C | C=C1NC(=S)NC1=N | 155.226 | 44.9804 | 0.68737 | 2 | 2 | 19 | 39.12 |
NC1=CSC(=N)N1CC#C | C#CCn1c(N)csc1=N | false | CCCC1C(C)CCC1C | N=c1[nH]ccs1 | 153.21 | 41.4091 | 0.24447 | 4 | 2 | 17 | 54.8 |
COC(C)C(C)NC(N)=S | COC(C)C(C)NC(N)=S | true | CCC(C)C(C)CC(C)C | 162.258 | 45.8541 | 0.243 | 2 | 2 | 24 | 47.28 | |
OC1=CSC(CC2CC2)=C1 | Oc1csc(CC2CC2)c1 | false | CC1CCC(CC2CC2)C1 | c1csc(CC2CC2)c1 | 154.234 | 42.4118 | 2.4062 | 2 | 1 | 20 | 20.23 |
CC1NC(=S)NC1C(C)=C | C=C(C)C1NC(=S)NC1C | false | CC1CC(C)C(C(C)C)C1 | S=C1NCCN1 | 156.254 | 46.9334 | 0.7973 | 1 | 2 | 22 | 24.06 |
CN1C(=S)NCCC1(C)C | CN1C(=S)NCCC1(C)C | true | CC1CCCC(C)(C)C1C | S=C1NCCCN1 | 158.27 | 47.0597 | 0.975 | 1 | 1 | 24 | 15.27 |
NC1=NSC2=C1CCCO2 | Nc1nsc2c1CCCO2 | false | CC1CCC2CCCCC12 | c1nsc2c1CCCO2 | 156.21 | 40.3424 | 1.0503 | 4 | 1 | 18 | 48.14 |
C=CC=COC1=NSC=C1 | C=CC=COc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 153.206 | 42.079 | 2.2216 | 3 | 0 | 17 | 22.12 |
CC1OCC1CS(O)(=O)=O | CC1OCC1CS(=O)(=O)O | false | CC1CCC1CC(C)(C)C | C1COC1 | 166.198 | 35.3196 | -0.0909 | 3 | 1 | 20 | 63.6 |
CN1SC2=NOCCC2=C1 | CN1C=C2CCON=C2S1 | false | CC1CC2CCCCC2C1 | C1=C2CCON=C2SN1 | 156.21 | 41.441 | 1.1977 | 4 | 0 | 18 | 24.83 |
OC12CC1S(=O)(=O)NC=C2 | O=S1(=O)NC=CC2(O)CC21 | false | CC1(C)CCCC2(C)CC12 | O=S1(=O)NC=CC2CC21 | 161.182 | 34.5503 | -1.0635 | 3 | 2 | 17 | 66.4 |
CC1(C)NC2=C1NSC2=N | CC1(C)Nc2c1[nH]sc2=N | false | CC1CCC2C1CC2(C)C | N=c1s[nH]c2c1NC2 | 155.226 | 41.1731 | 1.21627 | 3 | 3 | 19 | 51.67 |
CC1C(C)(NS1(=O)=O)C#C | C#CC1(C)NS(=O)(=O)C1C | false | CCC1(C)CC(C)(C)C1C | O=S1(=O)CCN1 | 159.21 | 38.7555 | -0.3002 | 2 | 1 | 19 | 46.17 |
CC(O)C1=NSC(C=C)=C1 | C=Cc1cc(C(C)O)ns1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 155.222 | 42.8388 | 1.8394 | 3 | 1 | 19 | 33.12 |
CC(N)C1=CSC(C)=C1C | Cc1scc(C(C)N)c1C | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 155.266 | 46.3954 | 2.38464 | 2 | 1 | 23 | 26.02 |
C=C1NC(=O)S(=O)(=O)N=C1 | C=C1C=NS(=O)(=O)C(=O)N1 | false | CC1CCC(C)(C)C(C)C1 | C=C1C=NS(=O)(=O)C(=O)N1 | 160.154 | 35.0835 | -0.3761 | 3 | 1 | 14 | 75.6 |
Subsets and Splits
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