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=CCC1=NN=CS1 | C=CC=CCc1nncs1 | false | CCCCCC1CCCC1 | c1nncs1 | 152.222 | 42.95 | 1.8228 | 3 | 0 | 18 | 25.78 |
CCC1=C(OC=C)SN=N1 | C=COc1snnc1CC | false | CCCC1CCCC1CC | c1csnn1 | 156.21 | 40.112 | 1.6228 | 4 | 0 | 18 | 35.01 |
NC1=NN=C(S1)C(=C)C=C | C=CC(=C)c1nnc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1nncs1 | 153.21 | 43.5524 | 1.3195 | 4 | 1 | 17 | 51.8 |
CCCNC1=NC(=O)NS1 | CCCNc1nc(=O)[nH]s1 | false | CCCCC1CCC(C)C1 | O=c1ncs[nH]1 | 159.214 | 41.5154 | 0.6533 | 4 | 2 | 19 | 57.78 |
C=NNS(=O)(=O)C=CC#N | C=NNS(=O)(=O)C=CC#N | true | CCCCC(C)(C)CCC | 159.17 | 36.3575 | -0.44132 | 4 | 1 | 15 | 82.32 | |
NN(CC1=NSC=C1)C=O | NN(C=O)Cc1ccsn1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 157.198 | 37.9084 | -0.0248 | 4 | 1 | 17 | 59.22 |
OC1=CSC=C1CC1CN1 | Oc1cscc1CC1CN1 | false | CC1CCCC1CC1CC1 | c1cc(CC2CN2)cs1 | 155.222 | 41.4785 | 0.968 | 3 | 2 | 19 | 42.17 |
CNC1=C(O)SC=C1OC | CNc1c(OC)csc1O | false | CCC1CCC(C)C1CC | c1ccsc1 | 159.21 | 42.0825 | 1.504 | 4 | 2 | 19 | 41.49 |
CN1SC2=NN=CCC2=C1 | CN1C=C2CC=NN=C2S1 | false | CC1CC2CCCCC2C1 | C1=NN=C2SNC=C2C1 | 153.21 | 43.981 | 1.2519 | 4 | 0 | 17 | 27.96 |
CN(C(N)=S)C(C)(C)C=O | CN(C(N)=S)C(C)(C)C=O | true | CCC(C)(C)C(C)C(C)C | 160.242 | 44.6914 | 0.1393 | 2 | 1 | 22 | 46.33 | |
CC(C1CO1)C1=CSN=C1 | CC(c1cnsc1)C1CO1 | false | CC(C1CCCC1)C1CC1 | c1nscc1CC1CO1 | 155.222 | 40.269 | 1.6454 | 3 | 0 | 19 | 25.42 |
CCCNC1=CSC(=O)O1 | CCCNc1csc(=O)o1 | false | CCCCC1CCC(C)C1 | O=c1occs1 | 159.21 | 41.6357 | 1.5232 | 4 | 1 | 19 | 42.24 |
CC1=C(C)C(=O)SN1C=N | Cc1c(C)n(C=N)sc1=O | false | CCC1CC(C)C(C)C1C | O=c1cc[nH]s1 | 156.21 | 42.2347 | 0.98181 | 4 | 1 | 18 | 45.85 |
NN1C2CC2(O)CS1(=O)=O | NN1C2CC2(O)CS1(=O)=O | true | CC1C2CC2(C)CC1(C)C | O=S1(=O)CC2CC2N1 | 164.186 | 33.168 | -1.9911 | 4 | 2 | 18 | 83.63 |
OC1=CSC2=C1CNN=C2 | Oc1csc2c1CNN=C2 | false | CC1CCC2CCCCC12 | C1=NNCc2ccsc21 | 154.194 | 40.4175 | 0.8908 | 4 | 2 | 16 | 44.62 |
CNS(=O)(=O)CC1CNC1 | CNS(=O)(=O)CC1CNC1 | true | CCC(C)(C)CC1CCC1 | C1CNC1 | 164.23 | 39.2062 | -1.245 | 3 | 2 | 22 | 58.2 |
CC1=CC=C(N)C(Cl)=C1Cl | Cc1ccc(N)c(Cl)c1Cl | false | CC1CCC(C)C(C)C1C | c1ccccc1 | 176.046 | 45.6114 | 2.88402 | 1 | 1 | 17 | 26.02 |
CCN1SC(=O)C(CO)=C1 | CCn1cc(CO)c(=O)s1 | false | CCC1CC(C)C(CC)C1 | O=c1cc[nH]s1 | 159.21 | 40.1758 | 0.422 | 4 | 1 | 19 | 42.23 |
CCC1(C)CS(=O)(=O)NO1 | CCC1(C)CS(=O)(=O)NO1 | true | CCC1(C)CCC(C)(C)C1 | O=S1(=O)CCON1 | 165.214 | 36.7035 | 0.0197 | 3 | 1 | 21 | 55.4 |
CNS(=O)(=O)C1CC1(C)N | CNS(=O)(=O)C1CC1(C)N | true | CCC(C)(C)C1CC1(C)C | C1CC1 | 164.23 | 38.9769 | -0.9747 | 3 | 2 | 22 | 72.19 |
CC(=C)CC1=CSC(=O)N1 | C=C(C)Cc1csc(=O)[nH]1 | false | CC(C)CC1CCC(C)C1 | O=c1[nH]ccs1 | 155.222 | 43.4577 | 1.555 | 2 | 1 | 19 | 32.86 |
C#CC1COC2=C1N=CS2 | C#CC1COc2scnc21 | false | CCC1CCC2CCCC12 | c1nc2c(s1)OCC2 | 151.19 | 39.183 | 1.2523 | 3 | 0 | 15 | 22.12 |
CC1C(C#N)N1S(N)(=O)=O | CC1C(C#N)N1S(N)(=O)=O | true | CCC1C(C)C1C(C)(C)C | C1CN1 | 161.186 | 33.8092 | -1.21382 | 3 | 1 | 17 | 86.96 |
N1N=CC=C1C1=CSN=C1 | c1cc(-c2cnsc2)[nH]n1 | false | C1CCC(C2CCCC2)C1 | c1cc(-c2cnsc2)[nH]n1 | 151.194 | 39.6957 | 1.5332 | 3 | 1 | 15 | 41.57 |
CCCC1=CC(Cl)=CN1O | CCCc1cc(Cl)cn1O | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 159.616 | 40.6215 | 2.3313 | 2 | 1 | 20 | 25.16 |
O=CC1=CNC2=NSN=C12 | O=Cc1c[nH]c2nsnc12 | false | CCC1CCC2CCCC12 | c1cc2nsnc2[nH]1 | 153.166 | 37.1532 | 0.8319 | 4 | 1 | 13 | 58.64 |
C1C2CNC3=C(SC=C3)N12 | c1cc2c(s1)N1CC1CN2 | false | C1CC2CCC3CC3C2C1 | c1cc2c(s1)N1CC1CN2 | 152.222 | 43.9427 | 1.3622 | 3 | 1 | 18 | 15.04 |
CCN1C(=N)SC=C1C#C | C#Cc1csc(=N)n1CC | false | CCC1CCC(C)C1CC | N=c1[nH]ccs1 | 152.222 | 41.7727 | 1.03027 | 3 | 1 | 18 | 28.78 |
O=CN1CC2=C(N1)N=CS2 | O=CN1Cc2scnc2N1 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)CNN2 | 155.182 | 37.3437 | 0.442 | 4 | 1 | 15 | 45.23 |
CC1(CNC(=S)NO)CC1 | CC1(CNC(=S)NO)CC1 | true | CCC(C)CCC1(C)CC1 | C1CC1 | 160.242 | 42.8639 | 0.6398 | 2 | 3 | 22 | 44.29 |
CC12CC1NC(=O)S2(=O)=O | CC12CC1NC(=O)S2(=O)=O | true | CC1CC2CC2(C)C1(C)C | O=C1NC2CC2S1(=O)=O | 161.182 | 34.2615 | -0.3446 | 3 | 1 | 17 | 63.24 |
CN(O)S(=O)(=O)CC1CN1 | CN(O)S(=O)(=O)CC1CN1 | true | CC(C)C(C)(C)CC1CC1 | C1CN1 | 166.202 | 35.127 | -1.391 | 4 | 2 | 20 | 79.55 |
CC1=NC2=C(CCOC2)S1 | Cc1nc2c(s1)CCOC2 | false | CC1CC2CCCCC2C1 | c1nc2c(s1)CCOC2 | 155.222 | 40.211 | 1.52422 | 3 | 0 | 19 | 22.12 |
NC1=CC(Cl)=CC(N)=C1O | Nc1cc(Cl)cc(N)c1O | false | CC1CC(C)C(C)C(C)C1 | c1ccccc1 | 158.588 | 41.9416 | 1.21 | 3 | 3 | 17 | 72.27 |
CC(=C)CS(=O)(=O)C(N)=N | C=C(C)CS(=O)(=O)C(=N)N | false | CC(C)CC(C)(C)C(C)C | 162.214 | 40.5149 | -0.12923 | 3 | 2 | 20 | 84.01 | |
CC(CC1=NN=CS1)C#C | C#CC(C)Cc1nncs1 | false | CCC(C)CC1CCCC1 | c1nncs1 | 152.222 | 41.61 | 1.3499 | 3 | 0 | 18 | 25.78 |
CC=COC1=NC=C(O)S1 | CC=COc1ncc(O)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 157.194 | 39.2208 | 1.7611 | 4 | 1 | 17 | 42.35 |
CS(=O)(=O)C=C1CCC=C1 | CS(=O)(=O)C=C1C=CCC1 | false | CC(C)(C)CC1CCCC1 | C=C1C=CCC1 | 158.222 | 41.3008 | 1.2649 | 2 | 0 | 20 | 34.14 |
NC1=CSC2=C1OCC2O | Nc1csc2c1OCC2O | false | CC1CCC2C(C)CCC12 | c1cc2c(s1)CCO2 | 157.194 | 39.1862 | 0.7561 | 4 | 2 | 17 | 55.48 |
C=CC=C1NC(=S)NC=N1 | C=CC=C1N=CNC(=S)N1 | false | CCCC1CCCC(C)C1 | C=C1N=CNC(=S)N1 | 153.21 | 45.6414 | 0.5198 | 2 | 2 | 17 | 36.42 |
CC1NC1C(O)S(C)(=O)=O | CC1NC1C(O)S(C)(=O)=O | true | CC1CC1C(C)C(C)(C)C | C1CN1 | 165.214 | 37.2363 | -1.2903 | 4 | 2 | 21 | 76.31 |
CC(CO)CC1=CN=CS1 | CC(CO)Cc1cncs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 157.238 | 42.0678 | 1.314 | 3 | 1 | 21 | 33.12 |
CC(C)C1=NSN(N)C1=O | CC(C)c1nsn(N)c1=O | false | CC(C)C1CCC(C)C1C | O=c1cns[nH]1 | 159.214 | 40.6134 | 0.142 | 5 | 1 | 19 | 60.91 |
CC1=C(Cl)C(=N)N(S1)N=C | C=Nn1sc(C)c(Cl)c1=N | false | CCC1CC(C)C(C)C1C | N=c1ccs[nH]1 | 175.644 | 42.8577 | 1.45459 | 4 | 1 | 16 | 41.14 |
N#CC1CC2=C(N1)SN=N2 | N#CC1Cc2nnsc2N1 | false | CCC1CC2CCCC2C1 | C1Cc2nnsc2N1 | 152.182 | 36.6367 | 0.39828 | 5 | 1 | 14 | 61.6 |
C1CNN=C2SC=CN2C1 | C1=CN2CCCNN=C2S1 | false | C1CCC2CCCC2CC1 | C1=CN2CCCNN=C2S1 | 155.226 | 43.4917 | 0.7707 | 4 | 1 | 19 | 27.63 |
S=C1NC=CC2(COC2)N1 | S=C1NC=CC2(COC2)N1 | true | CC1CCCC2(CCC2)C1 | S=C1NC=CC2(COC2)N1 | 156.21 | 41.5594 | -0.2532 | 2 | 2 | 18 | 33.29 |
CC=C(C)C1=NSC=C1Cl | CC=C(C)c1nscc1Cl | false | CCC(C)C1CCCC1C | c1cnsc1 | 173.668 | 46.449 | 3.2197 | 2 | 0 | 18 | 12.89 |
CNCC(C)C1=CSN=N1 | CNCC(C)c1csnn1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 157.242 | 42.2507 | 0.861 | 4 | 1 | 21 | 37.81 |
CC(CS(N)(=O)=O)=CC=O | CC(=CC=O)CS(N)(=O)=O | false | CCCC(C)CC(C)(C)C | 163.198 | 37.7952 | -0.5799 | 3 | 1 | 19 | 77.23 | |
NCC1=C(O)SC(=N1)C#C | C#Cc1nc(CN)c(O)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 154.194 | 39.6052 | 0.2887 | 4 | 2 | 16 | 59.14 |
S=C1NC=NC(=CN1)C#N | N#CC1=CNC(=S)NC=N1 | false | CCC1CCCC(C)CC1 | S=C1NC=CN=CN1 | 152.182 | 41.0574 | -0.14262 | 3 | 2 | 14 | 60.21 |
NCC1CC2=C(N1)N=CS2 | NCC1Cc2scnc2N1 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)CCN2 | 155.226 | 42.2831 | 0.4384 | 4 | 2 | 19 | 50.94 |
COC1(CS(=O)(=O)C1)C#C | C#CC1(OC)CS(=O)(=O)C1 | false | CCC1(CC)CC(C)(C)C1 | O=S1(=O)CCC1 | 160.194 | 37.2268 | -0.5668 | 3 | 0 | 18 | 43.37 |
NNS(=O)(=O)C(=C)OC=C | C=COC(=C)S(=O)(=O)NN | false | CCCC(C)C(C)(C)CC | 164.186 | 36.6649 | -0.5892 | 4 | 2 | 18 | 81.42 | |
C1C2OC3=C(OC12)N=CS3 | c1nc2c(s1)OC1CC1O2 | false | C1CC2CC3CC3CC2C1 | c1nc2c(s1)OC1CC1O2 | 155.178 | 35.563 | 1.0552 | 4 | 0 | 15 | 31.35 |
NN1C=C(Cl)C2=C1CCC2 | Nn1cc(Cl)c2c1CCC2 | false | CC1CC(C)C2CCCC12 | c1cc2c([nH]1)CCC2 | 156.616 | 41.6174 | 1.344 | 2 | 1 | 19 | 30.95 |
CN(NC(=O)C=C)C(N)=S | C=CC(=O)NN(C)C(N)=S | false | CCC(C)CC(C)C(C)C | 159.214 | 42.8881 | -0.621 | 2 | 2 | 19 | 58.36 | |
NC1=NC=CC(Cl)=C1NO | Nc1nccc(Cl)c1NO | false | CCC1C(C)CCCC1C | c1ccncc1 | 159.576 | 39.0686 | 1.1183 | 4 | 3 | 16 | 71.17 |
CC=NOCC1=CSN=N1 | CC=NOCc1csnn1 | false | CCCCCC1CCCC1 | c1csnn1 | 157.198 | 38.864 | 1.0604 | 5 | 0 | 17 | 47.37 |
CNN=C1CS(=O)(=O)CO1 | CNN=C1CS(=O)(=O)CO1 | true | CCCC1CCC(C)(C)C1 | N=C1CS(=O)(=O)CO1 | 164.186 | 36.2335 | -1.0782 | 5 | 1 | 18 | 67.76 |
CC1=CS(=O)(=O)NC(=N)C1 | CC1=CS(=O)(=O)NC(=N)C1 | true | CC1CC(C)CC(C)(C)C1 | N=C1CC=CS(=O)(=O)N1 | 160.198 | 38.1562 | 0.19057 | 3 | 2 | 18 | 70.02 |
O=S1(=O)CCN2C=NCC12 | O=S1(=O)CCN2C=NCC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CCN2C=NCC21 | 160.198 | 37.6398 | -0.9152 | 4 | 0 | 18 | 49.74 |
NCC=CC=CS(N)(=O)=O | NCC=CC=CS(N)(=O)=O | true | CCCCCCC(C)(C)C | 162.214 | 40.4416 | -0.6965 | 3 | 2 | 20 | 86.18 | |
O=C1SN=C2CCC=NN12 | O=c1snc2n1N=CCC2 | false | CC1CCC2CCCCC12 | O=c1snc2n1N=CCC2 | 155.182 | 38.585 | 0.0849 | 5 | 0 | 15 | 47.25 |
ON1N=CN2C=CC(Cl)=C12 | On1ncn2ccc(Cl)c12 | false | CC1CCC2CCC(C)C12 | c1cc2[nH]ncn2c1 | 157.56 | 35.3765 | 1.0265 | 4 | 1 | 14 | 42.46 |
CCC(NS(C)(=O)=O)C=O | CCC(C=O)NS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 165.214 | 38.1225 | -0.4869 | 3 | 1 | 21 | 63.24 | |
COC1=C(C)C(C=O)=CS1 | COc1scc(C=O)c1C | false | CCC1CCC(CC)C1C | c1ccsc1 | 156.206 | 40.9955 | 1.87762 | 3 | 0 | 18 | 26.3 |
CC(=C)CCS(=O)(=O)C#C | C#CS(=O)(=O)CCC(=C)C | false | CCC(C)(C)CCC(C)C | 158.222 | 42.0508 | 0.9581 | 2 | 0 | 20 | 34.14 | |
CC1=CC(CC(O)=O)=NS1 | Cc1cc(CC(=O)O)ns1 | false | CC(C)CC1CCC(C)C1 | c1cnsc1 | 157.194 | 38.1908 | 1.07862 | 3 | 1 | 17 | 50.19 |
CC=CNC(=S)NC(C)=N | CC=CNC(=S)NC(C)=N | true | CCCCC(C)CC(C)C | 157.242 | 47.0841 | 0.98127 | 2 | 3 | 21 | 47.91 | |
NCC1CC1C1=CSN=C1 | NCC1CC1c1cnsc1 | false | CCC1CC1C1CCCC1 | c1nscc1C1CC1 | 154.238 | 42.0164 | 1.2053 | 3 | 1 | 20 | 38.91 |
OCC1=NNC(=S)N2CC12 | OCC1=NNC(=S)N2CC12 | true | CCC1CCC(C)C2CC12 | S=C1NN=CC2CN12 | 157.198 | 40.7485 | -1.093 | 3 | 2 | 17 | 47.63 |
C(C1CCO1)C1=CSC=C1 | c1cc(CC2CCO2)cs1 | false | C1CCC(CC2CCC2)C1 | c1cc(CC2CCO2)cs1 | 154.234 | 42.38 | 2.0795 | 2 | 0 | 20 | 9.23 |
NNS(=O)(=O)CC1CCO1 | NNS(=O)(=O)CC1CCO1 | true | CCC(C)(C)CC1CCC1 | C1COC1 | 166.202 | 35.4669 | -1.4316 | 4 | 2 | 20 | 81.42 |
CN(C=N)C1=CC(O)=CS1 | CN(C=N)c1cc(O)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 156.21 | 43.1705 | 1.49697 | 3 | 2 | 18 | 47.32 |
CC1=C(CO)C(C=C)=CS1 | C=Cc1csc(C)c1CO | false | CCC1CCC(C)C1CC | c1ccsc1 | 154.234 | 45.0698 | 2.19182 | 2 | 1 | 20 | 20.23 |
CC1C2CS(=O)(=O)C1CN2 | CC1C2CS(=O)(=O)C1CN2 | true | CC1C2CCC1C(C)(C)C2 | O=S1(=O)CC2CC1CN2 | 161.226 | 38.5295 | -0.6087 | 3 | 1 | 21 | 46.17 |
CC1(CC(O)C1)S(N)(=O)=O | CC1(S(N)(=O)=O)CC(O)C1 | false | CC1CC(C)(C(C)(C)C)C1 | C1CCC1 | 165.214 | 36.753 | -0.8117 | 3 | 2 | 21 | 80.39 |
CN=C1NC2=C(CC=C2)S1 | CN=c1[nH]c2c(s1)CC=C2 | false | CCC1CC2CCCC2C1 | N=c1[nH]c2c(s1)CC=C2 | 152.222 | 42.8947 | 1.176 | 2 | 1 | 18 | 28.15 |
NC1=CC=C(OCC=C)S1 | C=CCOc1ccc(N)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 155.222 | 44.4234 | 1.8951 | 3 | 1 | 19 | 35.25 |
ON=CC=CC1=NC=CS1 | ON=CC=Cc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 154.194 | 41.4265 | 1.6163 | 4 | 1 | 16 | 45.48 |
CC1C2C1S(=O)(=O)NC2C | CC1NS(=O)(=O)C2C(C)C12 | false | CC1CC(C)(C)C2C(C)C12 | O=S1(=O)NCC2CC21 | 161.226 | 37.9595 | -0.0576 | 2 | 1 | 21 | 46.17 |
COC(CO)CS(C)(=O)=O | COC(CO)CS(C)(=O)=O | true | CCC(CC)CC(C)(C)C | 168.214 | 37.5936 | -0.9617 | 4 | 1 | 22 | 63.6 | |
COC=CC1=CSN=C1N | COC=Cc1csnc1N | false | CCCCC1CCCC1C | c1cnsc1 | 156.21 | 42.5694 | 1.3424 | 4 | 1 | 18 | 48.14 |
C=C1CC2CNC2S1(=O)=O | C=C1CC2CNC2S1(=O)=O | true | CC1CC2CCC2C1(C)C | C=C1CC2CNC2S1(=O)=O | 159.21 | 37.9575 | -0.1359 | 3 | 1 | 19 | 46.17 |
CC1CC2=C(CO1)C=NS2 | CC1Cc2sncc2CO1 | false | CC1CCC2CCCC2C1 | c1nsc2c1COCC2 | 155.222 | 40.069 | 1.6043 | 3 | 0 | 19 | 22.12 |
CC(CO)C1=C(C)SC=C1 | Cc1sccc1C(C)CO | false | CCC(C)C1CCCC1C | c1ccsc1 | 156.25 | 44.5568 | 2.15232 | 2 | 1 | 22 | 20.23 |
N=C1NCCCOS1(=O)=O | N=C1NCCCOS1(=O)=O | true | CC1CCCCCC1(C)C | N=C1NCCCOS1(=O)=O | 164.186 | 35.2182 | -0.73913 | 4 | 2 | 18 | 79.25 |
O=C1CC(N1)C1=CSN=N1 | O=C1CC(c2csnn2)N1 | false | CC1CC(C2CCCC2)C1 | O=C1CC(c2csnn2)N1 | 155.182 | 35.4097 | 0.0991 | 4 | 1 | 15 | 54.88 |
O=C1SNC2=C1NC1CC21 | O=c1s[nH]c2c1NC1CC21 | false | CC1CCC2C1CC1CC12 | O=c1s[nH]c2c1NC1CC21 | 154.194 | 39.7084 | 0.7178 | 3 | 2 | 16 | 44.89 |
NC(=S)NN1CC2CC1C2 | NC(=S)NN1CC2CC1C2 | true | CC(C)CC1CC2CC1C2 | C1NC2CC1C2 | 157.242 | 43.1391 | -0.1712 | 2 | 2 | 21 | 41.29 |
CC1=NOC(C2CO2)=C1Cl | Cc1noc(C2CO2)c1Cl | false | CC1CCC(C2CC2)C1C | c1cc(C2CO2)on1 | 159.572 | 34.943 | 1.70772 | 3 | 0 | 16 | 38.56 |
CCC=CNC(=S)NC=N | CCC=CNC(=S)NC=N | true | CCCCCC(C)CCC | 157.242 | 47.0841 | 0.98127 | 2 | 3 | 21 | 47.91 | |
NC1=NC(C#C)=C(S1)C=C | C#Cc1nc(N)sc1C=C | false | CCC1CC(C)CC1CC | c1cscn1 | 150.206 | 44.5524 | 1.3496 | 3 | 1 | 16 | 38.91 |
ClC1=COC2=C1CNC2=N | N=C1NCc2c(Cl)coc21 | false | CC1CCC2C(C)CCC12 | N=C1NCc2ccoc21 | 156.572 | 37.3864 | 1.36157 | 2 | 2 | 15 | 49.02 |
O=C(N1CC1)C1=CSN=C1 | O=C(c1cnsc1)N1CC1 | false | CC(C1CCCC1)C1CC1 | O=C(c1cnsc1)N1CC1 | 154.194 | 38.0175 | 0.5989 | 3 | 0 | 16 | 32.97 |
CN1C2C1C1OC2S1(=O)=O | CN1C2C1C1OC2S1(=O)=O | true | CC1C2C1C1CC2C1(C)C | O=S1(=O)C2OC1C1NC12 | 161.182 | 32.9198 | -1.2202 | 4 | 0 | 17 | 46.38 |
CC1=C(C#C)C(Cl)=C(N)S1 | C#Cc1c(C)sc(N)c1Cl | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 171.652 | 46.4134 | 2.27342 | 2 | 1 | 16 | 26.02 |
C#CC1=C2CONC2=NS1 | C#Cc1snc2c1CON2 | false | CCC1CCC2CCCC12 | c1snc2c1CON2 | 152.178 | 38.4607 | 0.9815 | 4 | 1 | 14 | 34.15 |
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