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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC#CC1=C(Cl)C(=N)SN1 | CC#Cc1[nH]sc(=N)c1Cl | false | CCCC1CCC(C)C1C | N=c1cc[nH]s1 | 172.64 | 42.0864 | 1.58047 | 2 | 2 | 15 | 39.64 |
CCC#CCN(C)C(N)=S | CCC#CCN(C)C(N)=S | true | CCCCCC(C)C(C)C | 156.254 | 47.4824 | 0.5752 | 1 | 1 | 22 | 29.26 | |
CON1SC(=O)C(C=C)=C1 | C=Cc1cn(OC)sc1=O | false | CCC1CC(C)C(CC)C1 | O=c1cc[nH]s1 | 157.194 | 41.174 | 0.6112 | 4 | 0 | 17 | 31.23 |
CC(=O)C1=C(C)SC=C1C | CC(=O)c1c(C)csc1C | false | CC(C)C1C(C)CCC1C | c1ccsc1 | 154.234 | 43.7975 | 2.56754 | 2 | 0 | 20 | 17.07 |
COC1=CC2=C(NCC2)S1 | COc1cc2c(s1)NCC2 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)NCC2 | 155.222 | 43.0647 | 1.7247 | 3 | 1 | 19 | 21.26 |
CCC(O)CC1=NSC=N1 | CCC(O)Cc1ncsn1 | false | CCC(C)CC1CCCC1 | c1ncsn1 | 158.226 | 39.9108 | 0.8515 | 4 | 1 | 20 | 46.01 |
NCC=CCN(O)C(N)=S | NCC=CCN(O)C(N)=S | true | CCCCCC(C)C(C)C | 161.23 | 43.4723 | -0.5639 | 3 | 3 | 21 | 75.51 | |
O=S1(=O)NC2=CCOC2=C1 | O=S1(=O)C=C2OCC=C2N1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)C=C2OCC=C2N1 | 159.166 | 34.1735 | -0.3251 | 3 | 1 | 15 | 55.4 |
CCCC1(C)CCS1(=O)=O | CCCC1(C)CCS1(=O)=O | true | CCCC1(C)CCC1(C)C | O=S1(=O)CCC1 | 162.254 | 41.7168 | 1.3637 | 2 | 0 | 24 | 34.14 |
NC(=S)N1N=CC=C1CO | NC(=S)n1nccc1CO | false | CCC1CCCC1C(C)C | c1cn[nH]c1 | 157.198 | 40.3332 | -0.5329 | 4 | 2 | 17 | 64.07 |
O=S1(=O)NC=NC1=CC#N | N#CC=C1N=CNS1(=O)=O | false | CCCC1CCCC1(C)C | C=C1N=CNS1(=O)=O | 157.154 | 34.2435 | -0.68732 | 4 | 1 | 13 | 82.32 |
CNC(=S)NC(=C)OC=C | C=COC(=C)NC(=S)NC | false | CCCC(C)CC(C)CC | 158.226 | 45.2154 | 0.7116 | 2 | 2 | 20 | 33.29 | |
CC1=CC(=CS1)C(N)CN | Cc1cc(C(N)CN)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 156.254 | 45.0388 | 1.01502 | 3 | 2 | 22 | 52.04 |
CC#CC(=O)CS(C)(=O)=O | CC#CC(=O)CS(C)(=O)=O | true | CCCC(C)CC(C)(C)C | 160.194 | 38.1678 | -0.3766 | 3 | 0 | 18 | 51.21 | |
N=C1OC=C2N1CS2(=O)=O | N=c1occ2n1CS2(=O)=O | false | CC1CCC2C1CC2(C)C | N=c1occ2n1CS2(=O)=O | 160.154 | 29.7385 | -0.69463 | 5 | 1 | 14 | 76.06 |
CNCC(=O)C1=NSC=C1 | CNCC(=O)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 156.21 | 40.3712 | 0.5452 | 4 | 1 | 18 | 41.99 |
COC(C)S(=O)(=O)OC=C | C=COS(=O)(=O)C(C)OC | false | CCCC(C)(C)C(C)CC | 166.198 | 36.6728 | 0.4687 | 4 | 0 | 20 | 52.6 | |
CC(O)C#CC1=NSC=N1 | CC(O)C#Cc1ncsn1 | false | CC(C)CCC1CCCC1 | c1ncsn1 | 154.194 | 38.4678 | 0.2704 | 4 | 1 | 16 | 46.01 |
ClC1=CN=NC2=C1N=CS2 | Clc1cnnc2scnc12 | false | CC1CCCC2CCCC12 | c1cc2ncsc2nn1 | 171.612 | 40.22 | 1.7397 | 4 | 0 | 12 | 38.67 |
COCC1=C2CCC2=CS1 | COCc1scc2c1CC2 | false | CCCC1CCC2CCC12 | c1scc2c1CC2 | 154.234 | 42.44 | 1.9931 | 2 | 0 | 20 | 9.23 |
CN1CC(=C)COS1(=O)=O | C=C1COS(=O)(=O)N(C)C1 | false | CC1CCC(C)(C)C(C)C1 | C=C1CNS(=O)(=O)OC1 | 163.198 | 36.6418 | -0.2506 | 3 | 0 | 19 | 46.61 |
ClC1=CN=C2NCCC2=C1 | Clc1cnc2c(c1)CCN2 | false | CC1CCC2CCCC2C1 | c1cnc2c(c1)CCN2 | 154.6 | 41.4407 | 1.703 | 2 | 1 | 17 | 24.92 |
CC1=CC(=NN1)S(C)(=O)=O | Cc1cc(S(C)(=O)=O)n[nH]1 | false | CC1CCC(C(C)(C)C)C1 | c1cn[nH]c1 | 160.198 | 36.4345 | 0.12162 | 3 | 1 | 18 | 62.82 |
CCCCNS(=O)(=O)NN | CCCCNS(=O)(=O)NN | true | CCCCCC(C)(C)CC | 167.234 | 39.1536 | -0.9158 | 3 | 3 | 23 | 84.22 | |
C=CCS(=O)(=O)C#CC=O | C=CCS(=O)(=O)C#CC=O | true | CCCCC(C)(C)CCC | 158.178 | 37.8238 | -0.253 | 3 | 0 | 16 | 51.21 | |
CCNC(=S)N1CCC=C1 | CCNC(=S)N1C=CCC1 | false | CCCC(C)C1CCCC1 | C1=CNCC1 | 156.254 | 46.7377 | 1.1002 | 1 | 1 | 22 | 15.27 |
CS(=O)(=O)C12CC(C1)CN2 | CS(=O)(=O)C12CC(CN1)C2 | false | CC(C)(C)C12CCC(C1)C2 | C1NC2CC1C2 | 161.226 | 38.3015 | -0.2595 | 3 | 1 | 21 | 46.17 |
C=CC1(CS(=O)(=O)N1)C#N | C=CC1(C#N)CS(=O)(=O)N1 | false | CCC1(CC)CC(C)(C)C1 | O=S1(=O)CCN1 | 158.182 | 35.4635 | -0.63222 | 3 | 1 | 16 | 69.96 |
CC1(CCC1)NS(C)(=O)=O | CC1(NS(C)(=O)=O)CCC1 | false | CC(C)(C)CC1(C)CCC1 | C1CCC1 | 163.242 | 40.2355 | 0.4782 | 2 | 1 | 23 | 46.17 |
CN=CN(CC#N)C(N)=S | CN=CN(CC#N)C(N)=S | true | CCCC(CCC)C(C)C | 156.214 | 43.5204 | -0.28632 | 3 | 1 | 18 | 65.41 | |
COC1=C(C)SC(CN)=N1 | COc1nc(CN)sc1C | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 158.226 | 41.2944 | 0.91882 | 4 | 1 | 20 | 48.14 |
ClC1=CNC2=C1NCC2=C | C=C1CNc2c(Cl)c[nH]c21 | false | CC1CCC2C(C)CCC12 | C=C1CNc2cc[nH]c21 | 154.6 | 43.3264 | 2.1068 | 1 | 2 | 17 | 27.82 |
C=C(CC1=NSC=N1)C#N | C=C(C#N)Cc1ncsn1 | false | CCC(C)CC1CCCC1 | c1ncsn1 | 151.194 | 38.366 | 1.16038 | 4 | 0 | 15 | 49.57 |
CC1NC(=N)C2=C1C=CS2 | CC1NC(=N)c2sccc21 | false | CC1CC(C)C2CCCC12 | N=C1NCc2ccsc21 | 152.222 | 42.6984 | 1.73767 | 2 | 2 | 18 | 35.88 |
CC1=NC(CCC#N)=NS1 | Cc1nc(CCC#N)ns1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 153.21 | 38.58 | 1.3027 | 4 | 0 | 17 | 49.57 |
COS(=O)(=O)C=CC(C)=O | COS(=O)(=O)C=CC(C)=O | true | CCC(C)(C)CCC(C)C | 164.182 | 35.7498 | 0.0653 | 4 | 0 | 18 | 60.44 | |
O=S1(=O)C=C(C#C)C2OC12 | C#CC1=CS(=O)(=O)C2OC12 | false | CCC1CC(C)(C)C2CC12 | O=S1(=O)C=CC2OC21 | 156.162 | 34.4968 | -0.3432 | 3 | 0 | 14 | 46.67 |
OCC12CN1C(=S)N1CC21 | OCC12CN1C(=S)N1CC12 | false | CCC12CC1C(C)C1CC12 | S=C1N2CC2C2CN12 | 156.21 | 39.6148 | -0.9842 | 2 | 1 | 18 | 26.25 |
COC1=CC(C=CC)=CS1 | CC=Cc1csc(OC)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 154.234 | 45.579 | 2.7898 | 2 | 0 | 20 | 9.23 |
CNCC(C)=CNC(N)=S | CNCC(C)=CNC(N)=S | true | CCCC(C)CCC(C)C | 159.258 | 47.6048 | -0.0572 | 2 | 3 | 23 | 50.08 | |
CCN1C2CC(C2)S1(=O)=O | CCN1C2CC(C2)S1(=O)=O | true | CCC1C2CC(C2)C1(C)C | O=S1(=O)NC2CC1C2 | 161.226 | 38.1098 | 0.1827 | 2 | 0 | 21 | 37.38 |
OCCC1=NSC(=N1)C#C | C#Cc1nc(CCO)ns1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 154.194 | 38.6338 | 0.0542 | 4 | 1 | 16 | 46.01 |
NC1=CSC(=O)N1C1CC1 | Nc1csc(=O)n1C1CC1 | false | CC1CCC(C)C1C1CC1 | O=c1sccn1C1CC1 | 156.21 | 41.2624 | 0.8269 | 4 | 1 | 18 | 48.02 |
CC(C=C)=CC1=NC=CS1 | C=CC(C)=Cc1nccs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 151.234 | 45.962 | 2.7324 | 2 | 0 | 19 | 12.89 |
O=C1NC(=NS1)C1CCC1 | O=c1[nH]c(C2CCC2)ns1 | false | CC1CCC(C2CCC2)C1 | O=c1[nH]c(C2CCC2)ns1 | 156.21 | 39.3267 | 1.0989 | 3 | 1 | 18 | 45.75 |
CN1C(=O)CC=CNC1=S | CN1C(=O)CC=CNC1=S | true | CC1CCCCC(C)C1C | O=C1CC=CNC(=S)N1 | 156.21 | 42.2607 | 0.2367 | 2 | 1 | 18 | 32.34 |
CC1=NNS(=O)(=O)C(=C)O1 | C=C1OC(C)=NNS1(=O)=O | false | CC1CCC(C)(C)C(C)C1 | C=C1OC=NNS1(=O)=O | 162.17 | 35.3895 | -0.2594 | 4 | 1 | 16 | 67.76 |
ClC1=COC=C1C(=O)C#C | C#CC(=O)c1cocc1Cl | false | CCC(C)C1CCCC1C | c1ccoc1 | 154.552 | 36.8815 | 1.7489 | 2 | 0 | 13 | 30.21 |
S=C1NCC23CC2CNN13 | S=C1NCC23CC2CNN13 | true | CC1CCC23CC2CCC13 | S=C1NCC23CC2CNN13 | 155.226 | 41.2804 | -0.5466 | 2 | 2 | 19 | 27.3 |
C=CC#CC1=CNC(=O)S1 | C=CC#Cc1c[nH]c(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 151.19 | 42.0147 | 0.9739 | 2 | 1 | 15 | 32.86 |
CC1=CSC2=NC(=O)CN12 | CC1=CSC2=NC(=O)CN12 | true | CC1CC2CCC(C)C2C1 | O=C1CN2C=CSC2=N1 | 154.194 | 40.496 | 0.7927 | 3 | 0 | 16 | 32.67 |
O=S(=O)(NCCC#N)C#C | C#CS(=O)(=O)NCCC#N | false | CCCCCC(C)(C)CC | 158.182 | 35.9855 | -0.58982 | 3 | 1 | 16 | 69.96 | |
CCC1=C2C=CSC2=CS1 | CCc1scc2sccc12 | false | CCC1CCC2CCCC12 | c1cc2cscc2s1 | 168.286 | 49.08 | 3.5252 | 2 | 0 | 18 | 0 |
CN(C)S(=O)(=O)C=NN=C | C=NN=CS(=O)(=O)N(C)C | false | CCCCC(C)(C)C(C)C | 163.202 | 40.6478 | -0.4783 | 4 | 0 | 19 | 62.1 | |
NC=C1CCN(O)S1(=O)=O | NC=C1CCN(O)S1(=O)=O | true | CCC1CCC(C)C1(C)C | C=C1CCNS1(=O)=O | 164.186 | 34.2997 | -0.7888 | 4 | 2 | 18 | 83.63 |
ClC1=CC=COC1=NN=C | C=NN=c1occcc1Cl | false | CCCC1CCCCC1C | N=c1cccco1 | 156.572 | 38.83 | 1.4493 | 3 | 0 | 15 | 37.86 |
O=C1CC2=C(NN1)N=CS2 | O=C1Cc2scnc2NN1 | false | CC1CCC2CCCC2C1 | O=C1Cc2scnc2NN1 | 155.182 | 37.5834 | 0.1423 | 4 | 2 | 15 | 54.02 |
CC1=NS(=O)(=O)C(=N1)C#C | C#CC1=NC(C)=NS1(=O)=O | false | CCC1CC(C)CC1(C)C | O=S1(=O)C=NC=N1 | 156.166 | 38.2968 | -0.2201 | 3 | 0 | 14 | 58.86 |
COC(C)(C=C)S(N)(=O)=O | C=CC(C)(OC)S(N)(=O)=O | false | CCC(C)(CC)C(C)(C)C | 165.214 | 38.7182 | -0.1765 | 3 | 1 | 21 | 69.39 | |
NC(=N)C1=CC(Cl)=CN1O | N=C(N)c1cc(Cl)cn1O | false | CC1CC(C)C(C(C)C)C1 | c1cc[nH]c1 | 159.576 | 37.6426 | 0.66287 | 3 | 3 | 16 | 75.03 |
CC1CC2=CSC(C#N)=C12 | CC1Cc2csc(C#N)c21 | false | CCC1CCC2CC(C)C12 | c1scc2c1CC2 | 149.218 | 41.153 | 2.27938 | 2 | 0 | 17 | 23.79 |
COC(CN)C1=CC=CS1 | COC(CN)c1cccs1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 157.238 | 43.1234 | 1.3943 | 3 | 1 | 21 | 35.25 |
NC1C2CCC1NC(=S)N2 | NC1C2CCC1NC(=S)N2 | true | CC1CC2CCC(C1)C2C | S=C1NC2CCC(C2)N1 | 157.242 | 43.6548 | -0.6776 | 2 | 3 | 21 | 50.08 |
ONC(=S)NC=CC1CN1 | ONC(=S)NC=CC1CN1 | true | CCC(C)CCCC1CC1 | C1CN1 | 159.214 | 41.5866 | -0.6748 | 3 | 4 | 19 | 66.23 |
CN(C)C1=NSC(C=O)=C1 | CN(C)c1cc(C=O)sn1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 156.21 | 41.8285 | 1.0216 | 4 | 0 | 18 | 33.2 |
CC(=C)C1=NSC(O)=C1C | C=C(C)c1nsc(O)c1C | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 155.222 | 43.2238 | 2.19022 | 3 | 1 | 19 | 33.12 |
CC1CS(=O)(=O)C(=N)N1C | CC1CS(=O)(=O)C(=N)N1C | true | CC1CC(C)(C)C(C)C1C | N=C1NCCS1(=O)=O | 162.214 | 38.7385 | -0.33013 | 3 | 1 | 20 | 61.23 |
ON=CC#CC1=CSC=N1 | ON=CC#Cc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 152.178 | 39.2705 | 0.9546 | 4 | 1 | 14 | 45.48 |
CC#CS(=O)(=O)CC(N)=N | CC#CS(=O)(=O)CC(=N)N | false | CCCC(C)(C)CC(C)C | 160.198 | 39.1509 | -0.68203 | 3 | 2 | 18 | 84.01 | |
CC1=C(C=NS1)C(N)CN | Cc1sncc1C(N)CN | false | CCC(C)C1CCCC1C | c1cnsc1 | 157.242 | 42.8338 | 0.41002 | 4 | 2 | 21 | 64.93 |
CN1C2CC(C)(C2)NC1=S | CN1C(=S)NC2(C)CC1C2 | false | CC1CC2(C)CC(C2)C1C | S=C1NC2CC(C2)N1 | 156.254 | 44.9237 | 0.7274 | 1 | 1 | 22 | 15.27 |
CC(CN)C1=CC(Cl)=CS1 | CC(CN)c1cc(Cl)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 175.684 | 46.7984 | 2.4637 | 2 | 1 | 20 | 26.02 |
O=S1(=O)ON=CC1N1CC1 | O=S1(=O)ON=CC1N1CC1 | true | CC1(C)CCCC1C1CC1 | O=S1(=O)ON=CC1N1CC1 | 162.17 | 33.8578 | -1.0261 | 5 | 0 | 16 | 58.74 |
NN1C=C2NC(=O)SC2=C1 | Nn1cc2[nH]c(=O)sc2c1 | false | CC1CC2CC(C)CC2C1 | O=c1[nH]c2c[nH]cc2s1 | 155.182 | 40.5861 | 0.1049 | 4 | 2 | 15 | 63.81 |
CNC=NC1=COC=C1Cl | CNC=Nc1cocc1Cl | false | CCCCC1CCCC1C | c1ccoc1 | 158.588 | 40.9297 | 1.8122 | 2 | 1 | 17 | 37.53 |
CNC1=CC(C=C)=C(N)S1 | C=Cc1cc(NC)sc1N | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 154.238 | 48.3691 | 2.015 | 3 | 2 | 20 | 38.05 |
CC(=C(N)C=C)S(C)(=O)=O | C=CC(N)=C(C)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 161.226 | 41.9282 | 0.4072 | 3 | 1 | 21 | 60.16 | |
CC=CC1=CC(C=C)=NS1 | C=Cc1cc(C=CC)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 151.234 | 46.913 | 2.8192 | 2 | 0 | 19 | 12.89 |
CC(=C)C(O)C1=CC=NS1 | C=C(C)C(O)c1ccns1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 155.222 | 41.8878 | 1.7526 | 3 | 1 | 19 | 33.12 |
CCNNS(=O)(=O)NC=C | C=CNS(=O)(=O)NNCC | false | CCCCC(C)(C)CCC | 165.218 | 39.0649 | -0.9216 | 3 | 3 | 21 | 70.23 | |
OC1CS(=O)(=O)C2CC1N2 | O=S1(=O)CC(O)C2CC1N2 | false | CC1CC(C)(C)C2CC1C2 | O=S1(=O)CCC2CC1N2 | 163.198 | 35.1223 | -1.5363 | 4 | 2 | 19 | 66.4 |
CC1=C(C)S(=O)(=O)COC1 | CC1=C(C)S(=O)(=O)COC1 | true | CC1CCCC(C)(C)C1C | O=S1(=O)C=CCOC1 | 162.21 | 38.1128 | 0.6828 | 3 | 0 | 20 | 43.37 |
O=C1NC(NCC#C)=CS1 | C#CCNc1csc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 154.194 | 42.2624 | 0.4815 | 3 | 2 | 16 | 44.89 |
C=CN1C(=N)OCS1(=O)=O | C=CN1C(=N)OCS1(=O)=O | true | CCC1C(C)CCC1(C)C | N=C1NS(=O)(=O)CO1 | 162.17 | 34.6345 | -0.31583 | 4 | 1 | 16 | 70.46 |
NC12CNC1COS2(=O)=O | NC12CNC1COS2(=O)=O | true | CC1(C)CCC2CCC21C | O=S1(=O)OCC2NCC21 | 164.186 | 33.5809 | -2.0268 | 5 | 2 | 18 | 81.42 |
NCC1=C2OCCC2=CS1 | NCc1scc2c1OCC2 | false | CCC1CCC2CCCC12 | c1scc2c1CCO2 | 155.222 | 41.4094 | 1.1417 | 3 | 1 | 19 | 35.25 |
CC1(CNS(C)(=O)=O)CN1 | CC1(CNS(C)(=O)=O)CN1 | true | CC(C)(C)CCC1(C)CC1 | C1CN1 | 164.23 | 39.2542 | -1.1025 | 3 | 2 | 22 | 68.11 |
CNC(=S)N(O)CCC#C | C#CCCN(O)C(=S)NC | false | CCCCC(C)C(C)CC | 158.226 | 43.6002 | 0.2052 | 2 | 2 | 20 | 35.5 | |
OC1C2CC1S(=O)(=O)C=C2 | O=S1(=O)C=CC2CC1C2O | false | CC1C2CCC(C)(C)C1C2 | O=S1(=O)C=CC2CC1C2 | 160.194 | 35.9616 | -0.3221 | 3 | 1 | 18 | 54.37 |
CC=C(C#C)C1=NSN=C1 | C#CC(=CC)c1cnsn1 | false | CCC(CC)C1CCCC1 | c1cnsn1 | 150.206 | 42.393 | 1.5746 | 3 | 0 | 16 | 25.78 |
N=C(C#C)N1C=CSC1=O | C#CC(=N)n1ccsc1=O | false | CCC(C)C1CCCC1C | O=c1[nH]ccs1 | 152.178 | 40.5367 | 0.36837 | 4 | 1 | 14 | 45.85 |
CCCS(=O)(=O)C=COC | CCCS(=O)(=O)C=COC | true | CCCCC(C)(C)CCC | 164.226 | 40.2268 | 0.9288 | 3 | 0 | 22 | 43.37 | |
C=CC1=NSC=C1N1CC1 | C=Cc1nscc1N1CC1 | false | CCC1CCCC1C1CC1 | c1nscc1N1CC1 | 152.222 | 44.418 | 1.6061 | 3 | 0 | 18 | 15.9 |
ClC1=CN=NC2=CSN=C12 | Clc1cnnc2csnc12 | false | CC1CCCC2CCCC12 | c1cc2nscc2nn1 | 171.612 | 40.22 | 1.7397 | 4 | 0 | 12 | 38.67 |
CN=CN=C(N)S(C)(=O)=O | CN=CN=C(N)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 163.202 | 40.8822 | -0.9962 | 3 | 1 | 19 | 84.88 | |
COC(=O)C1=CSC(C)=C1 | COC(=O)c1csc(C)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 156.206 | 40.3955 | 1.84312 | 3 | 0 | 18 | 26.3 |
OC1=CC2=CC(Cl)=CN2N1 | Oc1cc2cc(Cl)cn2[nH]1 | false | CC1CC2CC(C)CC2C1 | c1cc2cc[nH]n2c1 | 156.572 | 38.4225 | 1.6264 | 2 | 2 | 15 | 40.43 |
CN1C(CNNC1=S)C#N | CN1C(=S)NNCC1C#N | false | CCC1CCCC(C)C1C | S=C1NCCNN1 | 156.214 | 40.9004 | -0.79692 | 3 | 2 | 18 | 51.09 |
CC(=O)NC1=CSC=C1Cl | CC(=O)Nc1cscc1Cl | false | CC(C)CC1CCCC1C | c1ccsc1 | 175.64 | 43.6327 | 2.3599 | 2 | 1 | 16 | 29.1 |
O=S1(=O)C2CNC1C=NO2 | O=S1(=O)C2C=NOC1CN2 | false | CC1(C)C2CCCC1CC2 | O=S1(=O)C2C=NOC1CN2 | 162.17 | 34.0755 | -1.3274 | 5 | 1 | 16 | 67.76 |
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