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=C(C1CN1)C1=NN=CS1 | C=C(c1nncs1)C1CN1 | false | CC(C1CCCC1)C1CC1 | C=C(c1nncs1)C1CN1 | 153.21 | 40.7337 | 0.5231 | 4 | 1 | 17 | 47.72 |
CC1CC2=C(CO1)N=NS2 | CC1Cc2snnc2CO1 | false | CC1CCC2CCCC2C1 | C1Cc2snnc2CO1 | 156.21 | 37.864 | 0.9993 | 4 | 0 | 18 | 35.01 |
CC(O)C1=CNS(=O)(=O)C1 | CC(O)C1=CNS(=O)(=O)C1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)CC=CN1 | 163.198 | 36.6863 | -0.8159 | 3 | 2 | 19 | 66.4 |
O=C1CCS(=O)(=O)C2CN12 | O=C1CCS(=O)(=O)C2CN12 | true | CC1CCC(C)(C)C2CC12 | O=C1CCS(=O)(=O)C2CN12 | 161.182 | 33.9048 | -1.0268 | 3 | 0 | 17 | 54.22 |
OC12CS(=O)(=O)C1OCC2 | O=S1(=O)CC2(O)CCOC21 | false | CC1(C)CC2(C)CCCC12 | O=S1(=O)CC2CCOC21 | 164.182 | 33.0936 | -1.1077 | 4 | 1 | 18 | 63.6 |
NN1CC(CC=C)S1(=O)=O | C=CCC1CN(N)S1(=O)=O | false | CCCC1CC(C)C1(C)C | O=S1(=O)CCN1 | 162.214 | 38.4152 | -0.5498 | 3 | 1 | 20 | 63.4 |
CC1=CSC2=NOC=NN12 | CC1=CSC2=NOC=NN12 | true | CC1CCC2CCCCC12 | C1=CN2N=CON=C2S1 | 155.182 | 40.199 | 1.141 | 5 | 0 | 15 | 37.19 |
CC(C)C1(C)CN1C(N)=S | CC(C)C1(C)CN1C(N)=S | true | CC(C)C1CC1(C)C(C)C | C1CN1 | 158.27 | 46.7344 | 0.9603 | 1 | 1 | 24 | 29.03 |
CCN(C)C1=NSC(C)=N1 | CCN(C)c1nsc(C)n1 | false | CCC(C)C1CCC(C)C1 | c1ncsn1 | 157.242 | 43.59 | 1.30262 | 4 | 0 | 21 | 29.02 |
O=C1NN=C(S1)N1CCC1 | O=c1[nH]nc(N2CCC2)s1 | false | CC1CCC(C2CCC2)C1 | O=c1[nH]nc(N2CCC2)s1 | 157.198 | 39.5647 | 0.0415 | 4 | 1 | 17 | 48.99 |
CC1=C(N)N(C=C)C=C1Cl | C=Cn1cc(Cl)c(C)c1N | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 156.616 | 44.9784 | 2.13262 | 2 | 1 | 19 | 30.95 |
CNC(=S)NC=CC(C)=O | CNC(=S)NC=CC(C)=O | true | CCC(C)CCCC(C)C | 158.226 | 44.6144 | 0.183 | 2 | 2 | 20 | 41.13 | |
CC(C=C)N(N)S(N)(=O)=O | C=CC(C)N(N)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 165.218 | 38.7926 | -1.0599 | 3 | 2 | 21 | 89.42 | |
OC1=C2CCCOC2=CS1 | Oc1scc2c1CCCO2 | false | CC1CCC2CCCCC12 | c1scc2c1CCCO2 | 156.206 | 39.7998 | 1.7787 | 3 | 1 | 18 | 29.46 |
CN1CC1C1CNS1(=O)=O | CN1CC1C1CNS1(=O)=O | true | CC1CC1C1CCC1(C)C | O=S1(=O)NCC1C1CN1 | 162.214 | 37.1285 | -1.398 | 3 | 1 | 20 | 49.18 |
CC#CC1=C(SN=C1)C=O | CC#Cc1cnsc1C=O | false | CCCC1CCCC1CC | c1cnsc1 | 151.19 | 40.0535 | 1.327 | 3 | 0 | 15 | 29.96 |
CC=NN1C(=N)SC=C1C | CC=Nn1c(C)csc1=N | false | CCCC1C(C)CCC1C | N=c1[nH]ccs1 | 155.226 | 42.4647 | 1.19129 | 4 | 1 | 19 | 41.14 |
COC1=CN=CC(Cl)=C1N | COc1cncc(Cl)c1N | false | CCC1CCCC(C)C1C | c1ccncc1 | 158.588 | 40.2114 | 1.3258 | 3 | 1 | 17 | 48.14 |
CC1NC2=NSC(C=O)=C12 | CC1Nc2nsc(C=O)c21 | false | CCC1CCC2CC(C)C12 | c1snc2c1CN2 | 154.194 | 39.5392 | 1.4421 | 4 | 1 | 16 | 41.99 |
C=C1C(CCS1(=O)=O)C=O | C=C1C(C=O)CCS1(=O)=O | false | CCC1CCC(C)(C)C1C | C=C1CCCS1(=O)=O | 160.194 | 37.0978 | 0.1337 | 3 | 0 | 18 | 51.21 |
ClC1=CSC=C1C(=C)C#C | C#CC(=C)c1cscc1Cl | false | CCC(C)C1CCCC1C | c1ccsc1 | 168.648 | 47.196 | 3.0479 | 1 | 0 | 15 | 0 |
CCC1COS(=O)(=O)N1N | CCC1COS(=O)(=O)N1N | true | CCC1CCC(C)(C)C1C | O=S1(=O)NCCO1 | 166.202 | 34.9772 | -0.7843 | 4 | 1 | 20 | 72.63 |
CCS(=O)(=O)N(C)C(C)=C | C=C(C)N(C)S(=O)(=O)CC | false | CCC(C)(C)C(C)C(C)C | 163.242 | 42.0378 | 0.8015 | 2 | 0 | 23 | 37.38 | |
CC1=C2C(O)=CSC2=NO1 | Cc1onc2scc(O)c12 | false | CC1CCC2CCC(C)C12 | c1cc2conc2s1 | 155.178 | 38.2878 | 1.90332 | 4 | 1 | 15 | 46.26 |
O1C=CC2=CSC=C2C=C1 | C1=Cc2cscc2C=CO1 | false | C1CCC2CCCC2CC1 | C1=Cc2cscc2C=CO1 | 150.202 | 43.472 | 2.7197 | 2 | 0 | 16 | 9.23 |
OS(=O)(=O)C1CCNCC1 | O=S(=O)(O)C1CCNCC1 | false | CC(C)(C)C1CCCCC1 | C1CCNCC1 | 165.214 | 37.4403 | -0.3738 | 3 | 2 | 21 | 66.4 |
CC1=C(CON=C)SC=C1 | C=NOCc1sccc1C | false | CCCCC1CCCC1C | c1ccsc1 | 155.222 | 43.394 | 2.18872 | 3 | 0 | 19 | 21.59 |
CCC1=C(CN)N=C(N)S1 | CCc1sc(N)nc1CN | false | CCC1CC(C)CC1CC | c1cscn1 | 157.242 | 43.7958 | 0.7464 | 4 | 2 | 21 | 64.93 |
CC1NS(=O)(=O)C(C)C1=O | CC1NS(=O)(=O)C(C)C1=O | true | CC1CC(C)(C)C(C)C1C | O=C1CNS(=O)(=O)C1 | 163.198 | 35.9865 | -0.7345 | 3 | 1 | 19 | 63.24 |
COC1=CCCS(=O)(=O)N1 | COC1=CCCS(=O)(=O)N1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CCC=CN1 | 163.198 | 36.6315 | -0.2027 | 3 | 1 | 19 | 55.4 |
CC1OC2=C(N=NS2)C1C | CC1Oc2snnc2C1C | false | CC1CC2CCCC2C1C | C1Cc2nnsc2O1 | 156.21 | 38.414 | 1.4225 | 4 | 0 | 18 | 35.01 |
ClC1=CN=NC2=C1OC=N2 | Clc1cnnc2ncoc12 | false | CC1CCCC2CCCC12 | c1cc2ocnc2nn1 | 155.544 | 34.609 | 1.2712 | 4 | 0 | 12 | 51.81 |
NC1CNC2=C1SNC2=O | NC1CNc2c1s[nH]c2=O | false | CC1CCC2C(C)CCC12 | O=c1[nH]sc2c1NCC2 | 157.198 | 40.3578 | -0.1383 | 4 | 3 | 17 | 70.91 |
CC=C1CC=CCS1(=O)=O | CC=C1CC=CCS1(=O)=O | true | CCC1CCCCC1(C)C | C=C1CC=CCS1(=O)=O | 158.222 | 41.3008 | 1.2649 | 2 | 0 | 20 | 34.14 |
CCC(O)C1=NC(O)=CS1 | CCC(O)c1nc(O)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 159.21 | 39.0296 | 1.2921 | 4 | 2 | 19 | 53.35 |
NC1=C(CCCO)N=CS1 | Nc1scnc1CCCO | false | CCCCC1CCCC1C | c1cscn1 | 158.226 | 41.9332 | 0.6502 | 4 | 2 | 20 | 59.14 |
O=S1(=O)C=CC2=NN=CN12 | O=S1(=O)C=Cc2nncn21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)C=Cc2nncn21 | 157.154 | 33.3738 | -0.5597 | 5 | 0 | 13 | 64.85 |
CC(=NO)C1=CC(O)=CS1 | CC(=NO)c1cc(O)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 157.194 | 39.9813 | 1.6519 | 4 | 2 | 17 | 52.82 |
CC1=C(N)N=CC(Cl)=C1C | Cc1c(Cl)cnc(N)c1C | false | CC1CCC(C)C(C)C1C | c1ccncc1 | 156.616 | 43.1334 | 1.93404 | 2 | 1 | 19 | 38.91 |
CN1C(CC1=O)S(C)(=O)=O | CN1C(=O)CC1S(C)(=O)=O | false | CC1CC(C(C)(C)C)C1C | O=C1CCN1 | 163.198 | 36.0188 | -0.7808 | 3 | 0 | 19 | 54.45 |
CC1CN=C2N1SC=C2O | CC1CN=C2C(O)=CSN21 | false | CC1CCC2C(C)CCC12 | C1=CC2=NCCN2S1 | 156.21 | 41.9058 | 1.1502 | 4 | 1 | 18 | 35.83 |
NC1CN=CNS(=O)(=O)C1 | NC1CN=CNS(=O)(=O)C1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)CCCN=CN1 | 163.202 | 38.2569 | -1.725 | 4 | 2 | 19 | 84.55 |
CC=CCN1SC(=O)N=C1 | CC=CCn1cnc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1nc[nH]s1 | 156.21 | 41.188 | 0.8809 | 4 | 0 | 18 | 34.89 |
CCCS(=O)(=O)CC#CC | CC#CCS(=O)(=O)CCC | false | CCCCC(C)(C)CCC | 160.238 | 42.3948 | 0.8345 | 2 | 0 | 22 | 34.14 | |
CC1=NSN(CC=C)C1=N | C=CCn1snc(C)c1=N | false | CCCC1CCC(C)C1C | N=c1cns[nH]1 | 155.226 | 40.8927 | 0.91849 | 4 | 1 | 19 | 41.67 |
ON=C1CS(=O)(=O)C(=C)N1 | C=C1NC(=NO)CS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | C=C1NC(=N)CS1(=O)=O | 162.17 | 35.284 | -0.7367 | 4 | 2 | 16 | 78.76 |
CN=CN1C=C(C)C(Cl)=C1 | CN=Cn1cc(C)c(Cl)c1 | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 156.616 | 43.993 | 1.95612 | 2 | 0 | 19 | 17.29 |
OS(=O)(=O)C#CC=CC#C | C#CC=CC#CS(=O)(=O)O | false | CCCCCCC(C)(C)C | 156.162 | 37.2976 | 0.0245 | 2 | 1 | 14 | 54.37 | |
CC(C)N(C=O)C(=S)NN | CC(C)N(C=O)C(=S)NN | true | CCC(C)C(CC)C(C)C | 161.23 | 42.9601 | -0.3986 | 3 | 2 | 21 | 58.36 | |
OC1=CN=C(S1)C1CCO1 | Oc1cnc(C2CCO2)s1 | false | CC1CCC(C2CCC2)C1 | c1csc(C2CCO2)n1 | 157.194 | 37.0888 | 1.3101 | 4 | 1 | 17 | 42.35 |
CC(C)=CS(=O)(=O)CC=C | C=CCS(=O)(=O)C=C(C)C | false | CCCC(C)(C)CC(C)C | 160.238 | 43.4148 | 1.5109 | 2 | 0 | 22 | 34.14 | |
CC1=C(N=CS1)C#CC#N | Cc1scnc1C#CC#N | false | CCCCC1CCCC1C | c1cscn1 | 148.19 | 39.342 | 1.3266 | 3 | 0 | 14 | 36.68 |
CCC1OC1C1=NN=NS1 | CCC1OC1c1nnns1 | false | CCC1CC1C1CCCC1 | C1OC1c1nnns1 | 157.198 | 35.609 | 0.783 | 5 | 0 | 17 | 51.2 |
C=C1CC=C(C#N)S1(=O)=O | C=C1CC=C(C#N)S1(=O)=O | true | CCC1CCC(C)C1(C)C | C=C1CC=CS1(=O)=O | 155.178 | 36.3728 | 0.72608 | 3 | 0 | 15 | 57.93 |
CC1=CSC(NC(N)=S)=C1 | Cc1csc(NC(N)=S)c1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 172.278 | 49.4641 | 1.71202 | 2 | 2 | 18 | 38.05 |
CC1NCS(=O)(=O)CC1=C | C=C1CS(=O)(=O)CNC1C | false | CC1CCC(C)(C)CC1C | C=C1CNCS(=O)(=O)C1 | 161.226 | 40.3915 | -0.0934 | 3 | 1 | 21 | 46.17 |
C=CC1(CCS1(=O)=O)C#N | C=CC1(C#N)CCS1(=O)=O | false | CCC1(CC)CCC1(C)C | O=S1(=O)CCC1 | 157.194 | 36.9448 | 0.25328 | 3 | 0 | 17 | 57.93 |
C=CC(=C)OC1=NN=NS1 | C=CC(=C)Oc1nnns1 | false | CCC(C)CC1CCCC1 | c1nnns1 | 155.182 | 37.669 | 1.0116 | 5 | 0 | 15 | 47.9 |
CC1=CC(Cl)=C(CO)N1O | Cc1cc(Cl)c(CO)n1O | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 161.588 | 37.2863 | 1.17952 | 3 | 2 | 18 | 45.39 |
CC(=C)C1=CSC(O)=C1C | C=C(C)c1csc(O)c1C | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 154.234 | 45.4288 | 2.79522 | 2 | 1 | 20 | 20.23 |
CC1CCN2CC2S1(=O)=O | CC1CCN2CC2S1(=O)=O | true | CC1CCC2CC2C1(C)C | O=S1(=O)CCCN2CC21 | 161.226 | 38.3598 | -0.1649 | 3 | 0 | 21 | 37.15 |
CC(C#C)C1=C(Cl)C=CS1 | C#CC(C)c1sccc1Cl | false | CCC(C)C1CCCC1C | c1ccsc1 | 170.664 | 46.577 | 3.1382 | 1 | 0 | 17 | 0 |
NC(C#C)(C#C)S(N)(=O)=O | C#CC(N)(C#C)S(N)(=O)=O | false | CCC(C)(CC)C(C)(C)C | 158.182 | 37.6916 | -1.8037 | 3 | 2 | 16 | 86.18 | |
OC1(CNC1)C1=CSC=C1 | OC1(c2ccsc2)CNC1 | false | CC1(C2CCCC2)CCC1 | c1cc(C2CNC2)cs1 | 155.222 | 41.0855 | 0.5389 | 3 | 2 | 19 | 32.26 |
N=C1CS(=O)(=O)OC=CN1 | N=C1CS(=O)(=O)OC=CN1 | true | CC1CCCCC(C)(C)C1 | N=C1CS(=O)(=O)OC=CN1 | 162.17 | 34.8742 | -0.61553 | 4 | 2 | 16 | 79.25 |
CNCS(=O)(=O)C1CCC1 | CNCS(=O)(=O)C1CCC1 | true | CCCC(C)(C)C1CCC1 | C1CCC1 | 163.242 | 40.4855 | 0.1306 | 3 | 1 | 23 | 46.17 |
OCC1=C(OC=C1Cl)C#C | C#Cc1occ(Cl)c1CO | false | CCC1CCC(C)C1CC | c1ccoc1 | 156.568 | 37.5758 | 1.4066 | 2 | 1 | 15 | 33.37 |
CC(NC(N)=S)=NCC=O | CC(=NCC=O)NC(N)=S | false | CCCCC(C)CC(C)C | 159.214 | 43.9611 | -0.5631 | 3 | 2 | 19 | 67.48 | |
ClC1=CN=CC(CC=O)=C1 | O=CCc1cncc(Cl)c1 | false | CCCC1CCCC(C)C1 | c1ccncc1 | 155.584 | 39.015 | 1.4764 | 2 | 0 | 16 | 29.96 |
CCC(C)N1C=NSC1=O | CCC(C)n1cnsc1=O | false | CCC(C)C1CCCC1C | O=c1[nH]cns1 | 158.226 | 41.376 | 1.2758 | 4 | 0 | 20 | 34.89 |
NC1=C(SC=C1)C1CNC1 | Nc1ccsc1C1CNC1 | false | CC1CCCC1C1CCC1 | c1csc(C2CNC2)c1 | 154.238 | 44.3421 | 1.0171 | 3 | 2 | 20 | 38.05 |
CC=C(C)N1CCS1(=O)=O | CC=C(C)N1CCS1(=O)=O | true | CCC(C)C1CCC1(C)C | O=S1(=O)CCN1 | 161.226 | 39.9238 | 0.5555 | 2 | 0 | 21 | 37.38 |
CC=CC1=NSC=C1C#C | C#Cc1csnc1C=CC | false | CCCC1CCCC1CC | c1cnsc1 | 149.218 | 44.757 | 2.1575 | 2 | 0 | 17 | 12.89 |
NC1=C(C#N)S(=O)(=O)N=C1 | N#CC1=C(N)C=NS1(=O)=O | false | CCC1C(C)CCC1(C)C | O=S1(=O)C=CC=N1 | 157.154 | 34.2382 | -0.90552 | 4 | 1 | 13 | 96.31 |
CCC1CCONC(=S)N1 | CCC1CCONC(=S)N1 | true | CCC1CCCCC(C)C1 | S=C1NCCCON1 | 160.242 | 43.5174 | 0.5644 | 2 | 2 | 22 | 33.29 |
CC1NS(=O)(=O)C(C)C=C1 | CC1C=CC(C)S(=O)(=O)N1 | false | CC1CCC(C)C(C)(C)C1 | O=S1(=O)CC=CCN1 | 161.226 | 40.1195 | 0.2526 | 2 | 1 | 21 | 46.17 |
CC1=NC(C=NO)=C(C)S1 | Cc1nc(C=NO)c(C)s1 | false | CCCC1CC(C)CC1C | c1cscn1 | 156.21 | 40.9685 | 1.56804 | 4 | 1 | 18 | 45.48 |
CCN(CC1CC1)C(N)=S | CCN(CC1CC1)C(N)=S | true | CCC(CC1CC1)C(C)C | C1CC1 | 158.27 | 46.7564 | 0.9619 | 1 | 1 | 24 | 29.26 |
CC1=CSC2=C1C(=O)NS2 | Cc1csc2s[nH]c(=O)c12 | false | CC1CCC2CCC(C)C12 | O=c1[nH]sc2sccc12 | 171.246 | 45.0597 | 1.95952 | 3 | 1 | 15 | 32.86 |
CCS(=O)(=O)NC=CC#N | CCS(=O)(=O)NC=CC#N | true | CCCCCC(C)(C)CC | 160.198 | 37.3495 | -0.03702 | 3 | 1 | 18 | 69.96 | |
CN(O)S(=O)(=O)C(=C)C=C | C=CC(=C)S(=O)(=O)N(C)O | false | CCC(C)C(C)(C)C(C)C | 163.198 | 37.8063 | 0.3369 | 3 | 1 | 19 | 57.61 | |
C=NN1C=CC2=C1SC=N2 | C=Nn1ccc2ncsc21 | false | CCC1CCC2CCCC12 | c1cc2ncsc2[nH]1 | 151.194 | 42.557 | 1.5615 | 4 | 0 | 15 | 30.18 |
CC(CN(C)C)S(O)(=O)=O | CC(CN(C)C)S(=O)(=O)O | false | CC(C)CC(C)C(C)(C)C | 167.23 | 39.5646 | -0.1757 | 3 | 1 | 23 | 57.61 | |
CC=C(C)C1=CNC(=O)S1 | CC=C(C)c1c[nH]c(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 155.222 | 44.2647 | 1.8596 | 2 | 1 | 19 | 32.86 |
CC1C=CS(=O)(=O)C1C#C | C#CC1C(C)C=CS1(=O)=O | false | CCC1C(C)CCC1(C)C | O=S1(=O)C=CCC1 | 156.206 | 39.8448 | 0.5664 | 2 | 0 | 18 | 34.14 |
NC1=CS(=O)(=O)C(C1)C#N | N#CC1CC(N)=CS1(=O)=O | false | CCC1CC(C)CC1(C)C | O=S1(=O)C=CCC1 | 158.182 | 35.2082 | -0.50282 | 4 | 1 | 16 | 83.95 |
NCC1=C2CC=CC2=NS1 | NCc1snc2c1CC=C2 | false | CCC1CCC2CCCC12 | C1=Cc2nscc2C1 | 152.222 | 42.7434 | 1.1711 | 3 | 1 | 18 | 38.91 |
CON(CC(C)N)C(N)=S | CON(CC(C)N)C(N)=S | true | CCC(CC(C)C)C(C)C | 163.246 | 44.1498 | -0.5594 | 3 | 2 | 23 | 64.51 | |
NC1=CN(C=C1)C(=S)NO | Nc1ccn(C(=S)NO)c1 | false | CCC(C)C1CCC(C)C1 | c1cc[nH]c1 | 157.198 | 41.7626 | 0.1821 | 4 | 3 | 17 | 63.21 |
CC1=C(O)N=C(NC=N)S1 | Cc1sc(NC=N)nc1O | false | CCCC1CC(C)C(C)C1 | c1cscn1 | 157.198 | 40.9222 | 1.17609 | 4 | 3 | 17 | 69 |
NC1=C(CC=O)C(N)=NS1 | Nc1nsc(N)c1CC=O | false | CCCC1C(C)CCC1C | c1cnsc1 | 157.198 | 40.7068 | 0.0489 | 5 | 2 | 17 | 82 |
OCS(=O)(=O)C1CCOC1 | O=S(=O)(CO)C1CCOC1 | false | CCC(C)(C)C1CCCC1 | C1CCOC1 | 166.198 | 35.2296 | -0.8601 | 4 | 1 | 20 | 63.6 |
CCC1NC(=S)NC=C1C | CCC1NC(=S)NC=C1C | true | CCC1CC(C)CCC1C | S=C1NC=CCN1 | 156.254 | 46.7054 | 1.1465 | 1 | 2 | 22 | 24.06 |
C=C1OCC2=NC(=N)SN12 | C=C1OCc2nc(=N)sn21 | false | CC1CC2CCC(C)C2C1 | C=C1OCc2nc(=N)sn21 | 155.182 | 36.0777 | 0.38247 | 5 | 1 | 15 | 50.9 |
O=C1C=NNCCS1(=O)=O | O=C1C=NNCCS1(=O)=O | true | CC1CCCCCC1(C)C | O=C1C=NNCCS1(=O)=O | 162.17 | 35.2885 | -1.4832 | 5 | 1 | 16 | 75.6 |
CC1(C)N2CC2CS1(=O)=O | CC1(C)N2CC2CS1(=O)=O | true | CC1(C)CC2CC2C1(C)C | O=S1(=O)CC2CN2C1 | 161.226 | 38.3598 | -0.1649 | 3 | 0 | 21 | 37.15 |
CC#CC1=CSN(N)C1=O | CC#Cc1csn(N)c1=O | false | CCCC1CCC(C)C1C | O=c1ccs[nH]1 | 154.194 | 41.2814 | -0.005 | 4 | 1 | 16 | 48.02 |
CCC1CC(C)=CS1(=O)=O | CCC1CC(C)=CS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=S1(=O)C=CCC1 | 160.238 | 41.3728 | 1.4873 | 2 | 0 | 22 | 34.14 |
NN=CC(=C)C1=CSC=N1 | C=C(C=NN)c1cscn1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 153.21 | 43.8274 | 1.1008 | 4 | 1 | 17 | 51.27 |
O=S1(=O)CCON1CC#C | C#CCN1OCCS1(=O)=O | false | CCCC1CCCC1(C)C | O=S1(=O)CCON1 | 161.182 | 35.2778 | -0.8034 | 3 | 0 | 17 | 46.61 |
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