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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
O=C(N1CC1)C1=CN=CS1 | O=C(c1cncs1)N1CC1 | false | CC(C1CCCC1)C1CC1 | O=C(c1cncs1)N1CC1 | 154.194 | 38.0175 | 0.5989 | 3 | 0 | 16 | 32.97 |
C=CS(=O)(=O)NC1CNC1 | C=CS(=O)(=O)NC1CNC1 | true | CCC(C)(C)CC1CCC1 | C1CNC1 | 162.214 | 38.9102 | -0.9789 | 3 | 2 | 20 | 58.2 |
O=S1(=O)C2COC=CC1O2 | O=S1(=O)C2C=COCC1O2 | false | CC1(C)C2CCCCC1C2 | O=S1(=O)C2C=COCC1O2 | 162.166 | 32.6728 | -0.3725 | 4 | 0 | 16 | 52.6 |
CC1=C(N)C(Cl)=C(N1)C#C | C#Cc1[nH]c(C)c(N)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 154.6 | 42.8871 | 1.54002 | 1 | 2 | 17 | 41.81 |
NCC1=C2NCC2=C(O)S1 | NCc1sc(O)c2c1NC2 | false | CCC1CC(C)C2CCC12 | c1scc2c1CN2 | 156.21 | 41.2019 | 0.8379 | 4 | 3 | 18 | 58.28 |
CC(N)C1=CC(Cl)=C(O)S1 | CC(N)c1cc(Cl)c(O)s1 | false | CC(C)C1CC(C)C(C)C1 | c1ccsc1 | 177.656 | 43.5962 | 2.1268 | 3 | 2 | 18 | 46.25 |
CC1C=NN=C2SC=CN12 | CC1C=NN=C2SC=CN21 | false | CC1CCCC2CCCC12 | C1=CN2CC=NN=C2S1 | 153.21 | 43.959 | 1.2503 | 4 | 0 | 17 | 27.96 |
NC1=CC2=C(O1)C(Cl)=CO2 | Nc1cc2occ(Cl)c2o1 | false | CC1CC2CCC(C)C2C1 | c1cc2occc2o1 | 157.556 | 37.9024 | 2.2614 | 3 | 1 | 14 | 52.3 |
N=C1N=CSN1C=CC#C | C#CC=Cn1scnc1=N | false | CCCCC1CCCC1C | N=c1ncs[nH]1 | 151.194 | 40.1217 | 0.52797 | 4 | 1 | 15 | 41.67 |
CCN=C1SNC(C)=C1C | CCN=c1s[nH]c(C)c1C | false | CCCC1CCC(C)C1C | N=c1cc[nH]s1 | 156.254 | 44.2477 | 1.61364 | 2 | 1 | 22 | 28.15 |
CC1=C(OC=C)OC=C1Cl | C=COc1occ(Cl)c1C | false | CCCC1CCC(C)C1C | c1ccoc1 | 158.584 | 39.28 | 2.76372 | 2 | 0 | 17 | 22.37 |
CC1=C(N)OC2=C1N=NS2 | Cc1c(N)oc2snnc12 | false | CC1CC2CCCC2C1C | c1cc2nnsc2o1 | 155.182 | 38.8304 | 1.17492 | 5 | 1 | 15 | 64.94 |
ON=CC(=C)C1=NC=NS1 | C=C(C=NO)c1ncns1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 155.182 | 39.2215 | 1.0113 | 5 | 1 | 15 | 58.37 |
CC(C)NNC(=S)NC=O | CC(C)NNC(=S)NC=O | true | CCCC(C)CCC(C)C | 161.23 | 43.2051 | -0.4801 | 3 | 3 | 21 | 53.16 | |
CC1=CC(N)CN1C(N)=S | CC1=CC(N)CN1C(N)=S | true | CC1CC(C)C(C(C)C)C1 | C1=CNCC1 | 157.242 | 45.2238 | -0.2233 | 2 | 2 | 21 | 55.28 |
NC1(CC1)S(=O)(=O)ON=C | C=NOS(=O)(=O)C1(N)CC1 | false | CCCC(C)(C)C1(C)CC1 | C1CC1 | 164.186 | 35.7062 | -0.6028 | 5 | 1 | 18 | 81.75 |
CC1(C)CNC2=CSN=C12 | CC1(C)CNc2csnc21 | false | CC1(C)CCC2CCCC21 | c1snc2c1NCC2 | 154.238 | 43.6297 | 1.8462 | 3 | 1 | 20 | 24.92 |
C=CC=C1CCS(=O)(=O)N1 | C=CC=C1CCS(=O)(=O)N1 | true | CCCC1CCC(C)(C)C1 | C=C1CCS(=O)(=O)N1 | 159.21 | 39.8195 | 0.3794 | 2 | 1 | 19 | 46.17 |
NC(=S)N1C=CC2NCC12 | NC(=S)N1C=CC2NCC21 | false | CC(C)C1CCC2CCC21 | C1=CC2NCC2N1 | 155.226 | 43.3431 | -0.6003 | 2 | 2 | 19 | 41.29 |
CC1NC(=O)C2=CSN=C12 | CC1NC(=O)c2csnc21 | false | CC1CC(C)C2CCCC12 | O=C1NCc2nscc21 | 154.194 | 37.9952 | 0.9475 | 3 | 1 | 16 | 41.99 |
C1C2CC3=C(SN=C3)C1O2 | c1nsc2c1CC1CC2O1 | false | C1CC2CC3CC(C3)C2C1 | c1nsc2c1CC1CC2O1 | 153.206 | 38.049 | 1.5292 | 3 | 0 | 17 | 22.12 |
ONC=CC1=CNC=C1Cl | ONC=Cc1c[nH]cc1Cl | false | CCCCC1CCCC1C | c1cc[nH]c1 | 158.588 | 39.7589 | 1.6176 | 2 | 3 | 17 | 48.05 |
CCN1N=CC(Cl)=C1C#C | C#Cc1c(Cl)cnn1CC | false | CCC1CCC(C)C1CC | c1cn[nH]c1 | 154.6 | 40.846 | 1.5377 | 2 | 0 | 17 | 17.82 |
O=S1(=O)CC2NC2CON1 | O=S1(=O)CC2NC2CON1 | true | CC1(C)CCCC2CC2C1 | O=S1(=O)CC2NC2CON1 | 164.186 | 33.5862 | -1.8086 | 4 | 2 | 18 | 77.34 |
CCC1CC(=C)CS1(=O)=O | C=C1CC(CC)S(=O)(=O)C1 | false | CCC1CC(C)CC1(C)C | C=C1CCS(=O)(=O)C1 | 160.238 | 41.6228 | 1.1397 | 2 | 0 | 22 | 34.14 |
CC1=CC2C(C1)N2C(N)=S | CC1=CC2C(C1)N2C(N)=S | true | CC1CC2C(C1)C2C(C)C | C1=CC2NC2C1 | 154.238 | 44.5744 | 0.6328 | 1 | 1 | 20 | 29.03 |
OS(=O)(=O)CC=CC1CN1 | O=S(=O)(O)CC=CC1CN1 | false | CC(C)(C)CCCC1CC1 | C1CN1 | 163.198 | 37.3463 | -0.5978 | 3 | 2 | 19 | 76.31 |
C=CC1CN1C1=CN=NS1 | C=CC1CN1c1cnns1 | false | CCC1CC1C1CCCC1 | c1nnsc1N1CC1 | 153.21 | 41.24 | 0.9127 | 4 | 0 | 17 | 28.79 |
CC1(C)CN1S(=O)(=O)C=O | CC1(C)CN1S(=O)(=O)C=O | true | CCC(C)(C)C1CC1(C)C | C1CN1 | 163.198 | 36.4553 | -0.3994 | 3 | 0 | 19 | 54.22 |
NCC1=CC(O)=C(S1)C#C | C#Cc1sc(CN)cc1O | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 153.206 | 41.8102 | 0.8937 | 3 | 2 | 17 | 46.25 |
CN1C=C(C=O)C(Cl)=C1C | Cc1c(Cl)c(C=O)cn1C | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 157.6 | 40.5475 | 1.79942 | 2 | 0 | 18 | 22 |
CC(C=O)C1=NSC=C1O | CC(C=O)c1nscc1O | false | CCC(C)C1CCCC1C | c1cnsc1 | 157.194 | 38.2578 | 1.1511 | 4 | 1 | 17 | 50.19 |
CC1C2(O)CC2OS1(=O)=O | CC1C2(O)CC2OS1(=O)=O | true | CC1C(C)(C)CC2CC21C | O=S1(=O)CC2CC2O1 | 164.182 | 32.8216 | -0.7617 | 4 | 1 | 18 | 63.6 |
C=CC=CC1COS1(=O)=O | C=CC=CC1COS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CCO1 | 160.194 | 37.9968 | 0.4572 | 3 | 0 | 18 | 43.37 |
O=S1(=O)NNCCOC=C1 | O=S1(=O)C=COCCNN1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=COCCNN1 | 164.186 | 35.1502 | -1.0882 | 4 | 2 | 18 | 67.43 |
COS(=O)(=O)CC#CC=O | COS(=O)(=O)CC#CC=O | true | CCCCCC(C)(C)CC | 162.166 | 34.6358 | -0.8351 | 4 | 0 | 16 | 60.44 | |
C(CC1=CSC=N1)N1CC1 | c1nc(CCN2CC2)cs1 | false | C1CCC(CCC2CC2)C1 | c1nc(CCN2CC2)cs1 | 154.238 | 42.258 | 1.0012 | 3 | 0 | 20 | 15.9 |
N#CC1CC2=C(N1)N=NS2 | N#CC1Cc2snnc2N1 | false | CCC1CC2CCCC2C1 | C1Cc2snnc2N1 | 152.182 | 36.6367 | 0.39828 | 5 | 1 | 14 | 61.6 |
CC1=NC2=C(S1)C(Cl)=CO2 | Cc1nc2occ(Cl)c2s1 | false | CC1CC2CCC(C)C2C1 | c1cc2scnc2o1 | 173.624 | 41.633 | 2.85112 | 3 | 0 | 14 | 26.03 |
COC(=CS(O)(=O)=O)C#C | C#CC(=CS(=O)(=O)O)OC | false | CCC(CC)CC(C)(C)C | 162.166 | 35.4736 | -0.0048 | 3 | 1 | 16 | 63.6 | |
O=S1(=O)C=CCN1CC#N | N#CCN1CC=CS1(=O)=O | false | CCCC1CCCC1(C)C | O=S1(=O)C=CCN1 | 158.182 | 35.2458 | -0.33092 | 3 | 0 | 16 | 61.17 |
ClC1=CN(C=C1)C(=C)C#N | C=C(C#N)n1ccc(Cl)c1 | false | CCC(C)C1CCC(C)C1 | c1cc[nH]c1 | 152.584 | 40.385 | 2.13578 | 2 | 0 | 15 | 28.72 |
CN=C1SNC2=C1CC=C2 | CN=c1s[nH]c2c1CC=C2 | false | CCC1CCC2CCCC12 | N=c1s[nH]c2c1CC=C2 | 152.222 | 42.8947 | 1.176 | 2 | 1 | 18 | 28.15 |
C=CC=CC1CS(=O)(=O)O1 | C=CC=CC1CS(=O)(=O)O1 | true | CCCCC1CC(C)(C)C1 | O=S1(=O)CCO1 | 160.194 | 37.9968 | 0.4572 | 3 | 0 | 18 | 43.37 |
CC1N2C(=S)NOCC12C | CC1N2C(=S)NOCC12C | true | CC1CCCC2(C)C(C)C12 | S=C1NOCC2CN12 | 158.226 | 41.3917 | 0.2689 | 2 | 1 | 20 | 24.27 |
OC1CNC(=S)NC1C=C | C=CC1NC(=S)NCC1O | false | CCC1CC(C)CCC1C | S=C1NCCCN1 | 158.226 | 43.7282 | -0.6204 | 2 | 3 | 20 | 44.29 |
CC1(CC1)C1=NNC(=O)S1 | CC1(c2n[nH]c(=O)s2)CC1 | false | CC1CCC(C2(C)CC2)C1 | O=c1[nH]nc(C2CC2)s1 | 156.21 | 39.3207 | 0.8829 | 3 | 1 | 18 | 45.75 |
NN(C=O)C1=CC=C(N)S1 | Nc1ccc(N(N)C=O)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 157.198 | 41.4618 | 0.1668 | 4 | 2 | 17 | 72.35 |
CCCC1CCN1C(N)=S | CCCC1CCN1C(N)=S | true | CCCC1CCC1C(C)C | C1CNC1 | 158.27 | 46.8044 | 1.1044 | 1 | 1 | 24 | 29.26 |
OC1C=COC2=C1C=NS2 | OC1C=COc2sncc21 | false | CC1CCCC2CCCC12 | C1=COc2sncc2C1 | 155.178 | 36.8418 | 1.0826 | 4 | 1 | 15 | 42.35 |
NN(CC1=CSC=C1)C=N | N=CN(N)Cc1ccsc1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 155.226 | 42.8331 | 1.03087 | 3 | 2 | 19 | 53.11 |
CCC(O)CS(=O)(=O)C#C | C#CS(=O)(=O)CC(O)CC | false | CCC(C)CC(C)(C)CC | 162.21 | 38.9176 | -0.2372 | 3 | 1 | 20 | 54.37 | |
CNNS(=O)(=O)C(=C)CN | C=C(CN)S(=O)(=O)NNC | false | CCCC(C)(C)C(C)CC | 165.218 | 39.3096 | -1.4874 | 4 | 3 | 21 | 84.22 | |
CC(=C)C1=CC(NO)=NS1 | C=C(C)c1cc(NO)ns1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 156.21 | 42.2312 | 1.9773 | 4 | 2 | 18 | 45.15 |
CC(N=CN)S(=O)(=O)CO | CC(N=CN)S(=O)(=O)CO | true | CCCC(C)C(C)(C)CC | 166.202 | 38.147 | -1.316 | 4 | 2 | 20 | 92.75 | |
O=C1CC2=NSC(C#C)=C12 | C#Cc1snc2c1C(=O)C2 | false | CCC1CCC2CC(C)C12 | O=C1Cc2nscc21 | 149.174 | 38.0835 | 0.8632 | 3 | 0 | 13 | 29.96 |
NCC(=CC=C)S(O)(=O)=O | C=CC=C(CN)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 163.198 | 38.883 | -0.0972 | 3 | 2 | 19 | 80.39 | |
CC(C)C(O)CNC(N)=S | CC(C)C(O)CNC(N)=S | true | CC(C)CCC(C)C(C)C | 162.258 | 45.6329 | -0.1635 | 2 | 3 | 24 | 58.28 | |
NN1C=CC2=C1C=C(O)S2 | Nn1ccc2sc(O)cc21 | false | CC1CC2CCC(C)C2C1 | c1cc2sccc2[nH]1 | 154.194 | 41.6302 | 1.1222 | 4 | 2 | 16 | 51.18 |
CNS(=O)(=O)C1CNC1C | CNS(=O)(=O)C1CNC1C | true | CCC(C)(C)C1CCC1C | C1CNC1 | 164.23 | 39.2322 | -1.1041 | 3 | 2 | 22 | 58.2 |
C#CCC#CC1=NC=NS1 | C#CCC#Cc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 148.19 | 40.237 | 0.9129 | 3 | 0 | 14 | 25.78 |
CCNC(=S)N(C=N)C=O | CCNC(=S)N(C=N)C=O | true | CCCC(C)C(CC)CC | 159.214 | 42.9614 | -0.05373 | 3 | 2 | 19 | 56.19 | |
C=CCC1CS(=O)(=O)CO1 | C=CCC1CS(=O)(=O)CO1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CCOC1 | 162.21 | 38.3408 | 0.3336 | 3 | 0 | 20 | 43.37 |
CC1=CC(N)=C2SC=NN12 | Cc1cc(N)c2scnn12 | false | CC1CC(C)C2CCCC12 | c1cc2scnn2c1 | 153.21 | 42.2184 | 1.28642 | 4 | 1 | 17 | 43.32 |
CC1C(O)C2=NC(=N)SN12 | CC1C(O)c2nc(=N)sn21 | false | CC1CC2C(C)C(C)C2C1 | N=c1nc2n(s1)CC2 | 157.198 | 35.6295 | 0.03207 | 5 | 2 | 17 | 61.9 |
O=C1SNC(CC2CN2)=C1 | O=c1cc(CC2CN2)[nH]s1 | false | CC1CCC(CC2CC2)C1 | O=c1cc(CC2CN2)[nH]s1 | 156.21 | 40.4344 | -0.0493 | 3 | 2 | 18 | 54.8 |
COCC1=NN(C)C(=N)S1 | COCc1nn(C)c(=N)s1 | false | CCCC1CC(C)C(C)C1 | N=c1[nH]ncs1 | 159.214 | 37.6527 | 0.10747 | 5 | 1 | 19 | 50.9 |
O=C1CC=CNC(=S)NN1 | O=C1CC=CNC(=S)NN1 | true | CC1CCCCC(C)CC1 | O=C1CC=CNC(=S)NN1 | 157.198 | 40.7691 | -0.6009 | 2 | 3 | 17 | 53.16 |
CN(C=C)C(=S)NC(C)=C | C=CN(C)C(=S)NC(=C)C | false | CCC(C)C(C)CC(C)C | 156.254 | 48.5077 | 1.4698 | 1 | 1 | 22 | 15.27 | |
CCN=C1N(O)NC=C1Cl | CCN=c1c(Cl)c[nH]n1O | false | CCCC1C(C)CCC1C | N=c1cc[nH][nH]1 | 161.592 | 37.0812 | 0.6275 | 3 | 2 | 18 | 53.31 |
OS(=O)(=O)C1CCC1C=O | O=CC1CCC1S(=O)(=O)O | false | CCC1CCC1C(C)(C)C | C1CCC1 | 164.182 | 34.1246 | -0.1483 | 3 | 1 | 18 | 71.44 |
CC1C(C)S(=O)(=O)C1C=O | CC1C(C)S(=O)(=O)C1C=O | true | CCC1C(C)C(C)C1(C)C | O=S1(=O)CCC1 | 162.21 | 37.3978 | 0.0069 | 3 | 0 | 20 | 51.21 |
NS(=O)(=O)NC1=CC=CC1 | NS(=O)(=O)NC1=CC=CC1 | true | CC(C)(C)CC1CCCC1 | C1=CCC=C1 | 160.198 | 38.0829 | -0.3767 | 2 | 2 | 18 | 72.19 |
CNC1CCC2=NSN=C12 | CNC1CCc2nsnc21 | false | CCC1CCC2CCCC12 | C1Cc2nsnc2C1 | 155.226 | 40.0307 | 0.7448 | 4 | 1 | 19 | 37.81 |
CN(CCC=C)NC(N)=S | C=CCCN(C)NC(N)=S | false | CCCCC(C)CC(C)C | 159.258 | 47.3651 | 0.2425 | 2 | 2 | 23 | 41.29 | |
CC(O)C1=NC(C=C)=NS1 | C=Cc1nsc(C(C)O)n1 | false | CCC1CCC(C(C)C)C1 | c1ncsn1 | 156.21 | 40.6338 | 1.2344 | 4 | 1 | 18 | 46.01 |
NN=C1OC2=C(NCC2)S1 | NN=c1oc2c(s1)NCC2 | false | CCC1CC2CCCC2C1 | N=c1oc2c(s1)NCC2 | 157.198 | 38.5291 | 0.0835 | 5 | 2 | 17 | 63.55 |
CCS(=O)(=O)C(=N)NN=C | C=NNC(=N)S(=O)(=O)CC | false | CCCC(C)C(C)(C)CC | 163.202 | 39.8722 | -0.43893 | 4 | 2 | 19 | 82.38 | |
O=S1(=O)CC2OC2C11CN1 | O=S1(=O)CC2OC2C12CN2 | false | CC1(C)CC2CC2C12CC2 | O=S1(=O)CC2OC2C12CN2 | 161.182 | 33.1815 | -1.5183 | 4 | 1 | 17 | 68.61 |
NC(=S)NC=NC=CC#C | C#CC=CN=CNC(N)=S | false | CCCCCCCC(C)C | 153.21 | 46.3861 | -0.0052 | 2 | 2 | 17 | 50.41 | |
NC1=C(NCCO)N=CS1 | Nc1scnc1NCCO | false | CCCCC1CCCC1C | c1cscn1 | 159.214 | 42.1019 | 0.1295 | 5 | 3 | 19 | 71.17 |
COC1=C2CCCC2=NS1 | COc1snc2c1CCC2 | false | CCC1CCC2CCCC12 | c1snc2c1CCC2 | 155.222 | 40.691 | 1.6404 | 3 | 0 | 19 | 22.12 |
CC1=C(CO)C=C(S1)C=O | Cc1sc(C=O)cc1CO | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 156.206 | 40.3663 | 1.36132 | 3 | 1 | 18 | 37.3 |
CC1=C2ON=CN2C=C1Cl | Cc1c(Cl)cn2cnoc12 | false | CC1CC2CCCC2C1C | c1cc2oncn2c1 | 156.572 | 37.205 | 1.88912 | 3 | 0 | 15 | 30.44 |
C1CC2=C(SC=N2)C=NO1 | C1=NOCCc2ncsc21 | false | C1CCC2CCCC2CC1 | C1=NOCCc2ncsc21 | 154.194 | 39.364 | 1.0497 | 4 | 0 | 16 | 34.48 |
CC(=C)NS(=O)(=O)C(N)=O | C=C(C)NS(=O)(=O)C(N)=O | false | CC(C)CC(C)(C)C(C)C | 164.186 | 36.4529 | -0.4819 | 3 | 2 | 18 | 89.26 | |
OCC1=CCC2=CSN=C12 | OCC1=CCc2csnc21 | false | CCC1CCC2CCCC12 | C1=Cc2nscc2C1 | 153.206 | 40.8808 | 1.0749 | 3 | 1 | 17 | 33.12 |
NC1=C2C3NC3CC2=CS1 | Nc1scc2c1C1NC1C2 | false | CC1CCC2CC3CC3C12 | c1scc2c1CC1NC21 | 152.222 | 42.1001 | 0.8993 | 3 | 2 | 18 | 47.96 |
CCCC(NC(N)=S)=NO | CCCC(=NO)NC(N)=S | false | CCCC(CC)CC(C)C | 161.23 | 44.0506 | 0.4074 | 3 | 3 | 21 | 70.64 | |
CCC1=NN(CC1)C(N)=S | CCC1=NN(C(N)=S)CC1 | false | CCC1CCC(C(C)C)C1 | C1=NNCC1 | 157.242 | 45.8344 | 0.7017 | 2 | 1 | 21 | 41.62 |
CC1=CC=C(C1)S(C)(=O)=O | CC1=CC=C(S(C)(=O)=O)C1 | false | CC1CCC(C(C)(C)C)C1 | C1=CCC=C1 | 158.222 | 41.3008 | 1.2649 | 2 | 0 | 20 | 34.14 |
CC(O)C1=C(CO)SC=N1 | CC(O)c1ncsc1CO | false | CCC1CCCC1C(C)C | c1cscn1 | 159.21 | 38.6706 | 0.6887 | 4 | 2 | 19 | 53.35 |
CC(N)C(C)C1=NSN=C1 | CC(N)C(C)c1cnsn1 | false | CC(C)C(C)C1CCCC1 | c1cnsn1 | 157.242 | 41.9734 | 0.9888 | 4 | 1 | 21 | 51.8 |
NC=CS(=O)(=O)CNN=C | C=NNCS(=O)(=O)C=CN | false | CCCCC(C)(C)CCC | 163.202 | 39.7989 | -1.0062 | 5 | 2 | 19 | 84.55 | |
CC(CO)CC1=CC=NS1 | CC(CO)Cc1ccns1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 157.238 | 42.0678 | 1.314 | 3 | 1 | 21 | 33.12 |
CC(CC(N)=N)S(C)(=O)=O | CC(CC(=N)N)S(C)(=O)=O | false | CC(C)CC(C)C(C)(C)C | 164.23 | 40.8369 | -0.25443 | 3 | 2 | 22 | 84.01 | |
CNC1=NSN=C1C(C)=C | C=C(C)c1nsnc1NC | false | CCC1CCCC1C(C)C | c1cnsn1 | 155.226 | 44.1637 | 1.6129 | 4 | 1 | 19 | 37.81 |
CC(O)CC1=NSN=C1C | Cc1nsnc1CC(C)O | false | CC(C)CC1CCCC1C | c1cnsn1 | 158.226 | 40.0308 | 0.76982 | 4 | 1 | 20 | 46.01 |
C=CC1=C2CCOC2=CS1 | C=Cc1scc2c1CCO2 | false | CCC1CCC2CCCC12 | c1scc2c1CCO2 | 152.218 | 43.609 | 2.326 | 2 | 0 | 18 | 9.23 |
CC1=NSC2=C1CC(=O)N2 | Cc1nsc2c1CC(=O)N2 | false | CC1CC2CCC(C)C2C1 | O=C1Cc2cnsc2N1 | 154.194 | 39.1847 | 0.94612 | 3 | 1 | 16 | 41.99 |
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