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=C1CNCCCS1(=O)=O | C=C1CNCCCS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1CNCCCS1(=O)=O | 161.226 | 40.4135 | -0.0918 | 3 | 1 | 21 | 46.17 |
CCC(C)N1SC(=O)C=N1 | CCC(C)n1ncc(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1cn[nH]s1 | 158.226 | 41.376 | 1.2758 | 4 | 0 | 20 | 34.89 |
CN1C2CCC2N(N)C1=S | CN1C(=S)N(N)C2CCC21 | false | CC1C(C)C2CCC2C1C | S=C1NC2CCC2N1 | 157.242 | 43.1974 | -0.0766 | 2 | 1 | 21 | 32.5 |
NC1=NSC(=C1)C1CNC1 | Nc1cc(C2CNC2)sn1 | false | CC1CCC(C2CCC2)C1 | c1cc(C2CNC2)sn1 | 155.226 | 42.1371 | 0.4121 | 4 | 2 | 19 | 50.94 |
CC=C(C(C)C)S(O)(=O)=O | CC=C(C(C)C)S(=O)(=O)O | false | CCC(C(C)C)C(C)(C)C | 164.226 | 40.1436 | 1.434 | 2 | 1 | 22 | 54.37 | |
CCC1CC(N)=CS1(=O)=O | CCC1CC(N)=CS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=S1(=O)C=CCC1 | 161.226 | 39.8862 | 0.3836 | 3 | 1 | 21 | 60.16 |
C(OC1CC1)C1=NSN=N1 | C(OC1CC1)c1nnsn1 | false | C1CCC(CCC2CC2)C1 | C(OC1CC1)c1nnsn1 | 157.198 | 35.515 | 0.6121 | 5 | 0 | 17 | 47.9 |
CC1CS(=O)(=O)C1N=CN | CC1CS(=O)(=O)C1N=CN | true | CCCC1C(C)CC1(C)C | O=S1(=O)CCC1 | 162.214 | 39.4182 | -0.636 | 3 | 1 | 20 | 72.52 |
NCCCN1SC(=O)N=C1 | NCCCn1cnc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1nc[nH]s1 | 159.214 | 40.0454 | -0.3464 | 5 | 1 | 19 | 60.91 |
CC1=NC2=C(S1)C(C)=NS2 | Cc1nc2snc(C)c2s1 | false | CC1CC2CCC(C)C2C1 | c1nc2sncc2s1 | 170.262 | 44.766 | 2.36964 | 4 | 0 | 16 | 25.78 |
O=C(CC#C)C1=NSN=N1 | C#CCC(=O)c1nnsn1 | false | CCCC(C)C1CCCC1 | c1nnsn1 | 153.166 | 35.4845 | 0.1391 | 5 | 0 | 13 | 55.74 |
NC1(C=CC=C1)S(N)(=O)=O | NC1(S(N)(=O)=O)C=CC=C1 | false | CC(C)(C)C1(C)CCCC1 | C1=CCC=C1 | 160.198 | 38.3056 | -0.9441 | 3 | 2 | 18 | 86.18 |
CC(=O)NC1=C(N)SC=N1 | CC(=O)Nc1ncsc1N | false | CC(C)CC1CCCC1C | c1cscn1 | 157.198 | 40.8301 | 0.6837 | 4 | 2 | 17 | 68.01 |
O=S1(=O)C=NN2C(C#C)C12 | C#CC1C2N1N=CS2(=O)=O | false | CCC1C2CCC(C)(C)C12 | O=S1(=O)C=NN2CC21 | 156.166 | 35.6598 | -0.9984 | 4 | 0 | 14 | 49.51 |
OCS(=O)(=O)NCCC=C | C=CCCNS(=O)(=O)CO | false | CCCCCC(C)(C)CC | 165.214 | 38.8223 | -0.5683 | 3 | 2 | 21 | 66.4 | |
C=C1NS(=O)(=O)C(=O)C=C1 | C=C1C=CC(=O)S(=O)(=O)N1 | false | CC1CCC(C)C(C)(C)C1 | C=C1C=CC(=O)S(=O)(=O)N1 | 159.166 | 35.3425 | -0.4841 | 3 | 1 | 15 | 63.24 |
OCCC(=C)C1=NC=NS1 | C=C(CCO)c1ncns1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 156.21 | 40.6458 | 0.9337 | 4 | 1 | 18 | 46.01 |
CC1CC2CNNC(=S)N12 | CC1CC2CNNC(=S)N12 | true | CC1CCCC2CC(C)C12 | S=C1NNCC2CCN12 | 157.242 | 43.4424 | -0.1581 | 2 | 2 | 21 | 27.3 |
CC1CC1C1=C(N)C=NS1 | CC1CC1c1sncc1N | false | CC1CCCC1C1CC1C | c1cc(C2CC2)sn1 | 154.238 | 43.0484 | 1.8487 | 3 | 1 | 20 | 38.91 |
CC12CC(C1)C(=O)S2(=O)=O | CC12CC(C1)C(=O)S2(=O)=O | true | CC1C2CC(C)(C2)C1(C)C | O=C1C2CC(C2)S1(=O)=O | 160.194 | 35.0558 | 0.1101 | 3 | 0 | 18 | 51.21 |
CC1=C2NC(=N)OC2=CS1 | Cc1scc2oc(=N)[nH]c12 | false | CC1CC2CCC(C)C2C1 | N=c1[nH]c2cscc2o1 | 154.194 | 39.0334 | 1.61029 | 3 | 2 | 16 | 52.78 |
NC(=S)N1C2CC2CC1=O | NC(=S)N1C(=O)CC2CC21 | false | CC(C)C1C(C)CC2CC21 | O=C1CC2CC2N1 | 156.21 | 40.1434 | -0.1492 | 2 | 1 | 18 | 46.33 |
COC1=CN=C(S1)C=NN | COc1cnc(C=NN)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 157.198 | 40.4474 | 0.4443 | 5 | 1 | 17 | 60.5 |
C=CC1CN=CNS1(=O)=O | C=CC1CN=CNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CCN=CN1 | 160.198 | 39.3995 | -0.4977 | 3 | 1 | 18 | 58.53 |
OC12CCC1COS2(=O)=O | O=S1(=O)OCC2CCC21O | false | CC1(C)CCC2CCC21C | O=S1(=O)OCC2CCC21 | 164.182 | 32.5456 | -0.555 | 4 | 1 | 18 | 63.6 |
CC1NC1C1COS1(=O)=O | CC1NC1C1COS1(=O)=O | true | CC1CC1C1CCC1(C)C | O=S1(=O)OCC1C1CN1 | 163.198 | 35.0455 | -0.9247 | 4 | 1 | 19 | 65.31 |
CC1N(C)C2=C(N)SC=C12 | CC1c2csc(N)c2N1C | false | CC1CCC2C(C)C(C)C12 | c1scc2c1CN2 | 154.238 | 45.5494 | 1.8411 | 3 | 1 | 20 | 29.26 |
CNC(CCO)S(C)(=O)=O | CNC(CCO)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 167.23 | 39.3943 | -1.0411 | 4 | 2 | 23 | 66.4 | |
ClC1=C(SN=C1C=C)C#C | C#Cc1snc(C=C)c1Cl | false | CCC1CCC(CC)C1C | c1cnsc1 | 169.636 | 45.15 | 2.4208 | 2 | 0 | 14 | 12.89 |
CN=C1SNC=C1C#CC | CC#Cc1c[nH]sc1=NC | false | CCCC1CCCC1CC | N=c1cc[nH]s1 | 152.222 | 42.7087 | 0.9781 | 2 | 1 | 18 | 28.15 |
CCCC(=C)C1=NC=CS1 | C=C(CCC)c1nccs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 153.25 | 46.056 | 2.9564 | 2 | 0 | 21 | 12.89 |
CNC1=CC(=CS1)C(C)=O | CNc1cc(C(C)=O)cs1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 155.222 | 43.8702 | 1.9924 | 3 | 1 | 19 | 29.1 |
C1CC11NCC2=CSN=C12 | c1snc2c1CNC21CC1 | false | C1CC2CCC3(CC3)C2C1 | c1snc2c1CNC21CC1 | 152.222 | 39.8657 | 1.2354 | 3 | 1 | 18 | 24.92 |
CC(=C)N(N)C(=S)NC=C | C=CNC(=S)N(N)C(=C)C | false | CCCC(C)C(C)C(C)C | 157.242 | 46.7711 | 0.7137 | 2 | 2 | 21 | 41.29 | |
CC(C)CC=CS(O)(=O)=O | CC(C)CC=CS(=O)(=O)O | false | CC(C)CCCC(C)(C)C | 164.226 | 40.1436 | 1.434 | 2 | 1 | 22 | 54.37 | |
ClC1=CN(N=C1)C1CCC1 | Clc1cnn(C2CCC2)c1 | false | CC1CCC(C2CCC2)C1 | c1cnn(C2CCC2)c1 | 156.616 | 40.125 | 2.2615 | 2 | 0 | 19 | 17.82 |
CC#CC1CCS(=O)(=O)O1 | CC#CC1CCS(=O)(=O)O1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CCCO1 | 160.194 | 36.7268 | 0.1284 | 3 | 0 | 18 | 43.37 |
OC1(CCC1)C1=CSN=C1 | OC1(c2cnsc2)CCC1 | false | CC1(C2CCCC2)CCC1 | c1nscc1C1CCC1 | 155.222 | 39.8618 | 1.5146 | 3 | 1 | 19 | 33.12 |
NC1=NC2CC1(O)S2(=O)=O | NC1=NC2CC1(O)S2(=O)=O | true | CC1CC2CC1(C)C2(C)C | O=S1(=O)C2C=NC1C2 | 162.17 | 33.897 | -1.8096 | 5 | 2 | 16 | 92.75 |
CC1C(C)=CC2=NSN=C12 | CC1=Cc2nsnc2C1C | false | CC1CC2CCCC2C1C | C1=Cc2nsnc2C1 | 152.222 | 41.975 | 2.0585 | 3 | 0 | 18 | 25.78 |
O=S1(=O)C=CCCC1C#N | N#CC1CCC=CS1(=O)=O | false | CCC1CCCCC1(C)C | O=S1(=O)C=CCCC1 | 157.194 | 36.6948 | 0.60088 | 3 | 0 | 17 | 57.93 |
COC(=C)C(=N)NC(N)=S | C=C(OC)C(=N)NC(N)=S | false | CCC(C)C(C)CC(C)C | 159.214 | 43.7968 | -0.04303 | 3 | 3 | 19 | 71.13 | |
NC1C(NNS1(=O)=O)C=C | C=CC1NNS(=O)(=O)C1N | false | CCC1CCC(C)(C)C1C | O=S1(=O)CCNN1 | 163.202 | 37.1516 | -1.7366 | 4 | 3 | 19 | 84.22 |
CC(=O)COC1=CC=NS1 | CC(=O)COc1ccns1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 157.194 | 38.29 | 1.1109 | 4 | 0 | 17 | 39.19 |
CC1=NCCCN1C(N)=S | CC1=NCCCN1C(N)=S | true | CC(C)C1CCCCC1C | C1=NCCCN1 | 157.242 | 46.0844 | 0.3541 | 2 | 1 | 21 | 41.62 |
CC1C(CS1(=O)=O)OC=C | C=COC1CS(=O)(=O)C1C | false | CCCC1CC(C)(C)C1C | O=S1(=O)CCC1 | 162.21 | 38.3188 | 0.332 | 3 | 0 | 20 | 43.37 |
CC(C)C1=C(O)C(Cl)=CO1 | CC(C)c1occ(Cl)c1O | false | CC(C)C1CCC(C)C1C | c1ccoc1 | 160.6 | 39.4718 | 2.762 | 2 | 1 | 19 | 33.37 |
O=S1(=O)NC=CC2CNC12 | O=S1(=O)NC=CC2CNC21 | false | CC1(C)CCCC2CCC21 | O=S1(=O)NC=CC2CNC21 | 160.198 | 36.4762 | -1.0214 | 3 | 2 | 18 | 58.2 |
CC(=O)CC1=C(C)C=CS1 | CC(=O)Cc1sccc1C | false | CC(C)CC1CCCC1C | c1ccsc1 | 154.234 | 43.441 | 2.18802 | 2 | 0 | 20 | 17.07 |
COC1=C2OCCC2=NS1 | COc1snc2c1OCC2 | false | CCC1CCC2CCCC12 | c1snc2c1OCC2 | 157.194 | 37.865 | 1.0866 | 4 | 0 | 17 | 31.35 |
CCC1=CS(=O)(=O)OCC1 | CCC1=CS(=O)(=O)OCC1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CCCO1 | 162.21 | 37.8628 | 1.0304 | 3 | 0 | 20 | 43.37 |
O=S1(=O)CCCNN=CN1 | O=S1(=O)CCCNN=CN1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CCCNN=CN1 | 163.202 | 38.0342 | -1.1576 | 4 | 2 | 19 | 70.56 |
CCC(N=CN)S(O)(=O)=O | CCC(N=CN)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 166.202 | 38.307 | -0.4027 | 3 | 2 | 20 | 92.75 | |
NC1(CO)CC1S(N)(=O)=O | NC1(CO)CC1S(N)(=O)=O | true | CCC1(C)CC1C(C)(C)C | C1CC1 | 166.202 | 35.5164 | -2.263 | 4 | 3 | 20 | 106.41 |
CC1=C(NSC1=O)C=NN | Cc1c(C=NN)[nH]sc1=O | false | CCCC1CCC(C)C1C | O=c1cc[nH]s1 | 157.198 | 41.4581 | 0.03742 | 4 | 2 | 17 | 71.24 |
NN=C(CO)C1=CN=CS1 | NN=C(CO)c1cncs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 157.198 | 39.9242 | -0.2018 | 5 | 2 | 17 | 71.5 |
CCN(CC)C1=NC=CS1 | CCN(CC)c1nccs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 156.254 | 45.675 | 1.9893 | 3 | 0 | 22 | 16.13 |
CC=C(C)C1=CSNC1=O | CC=C(C)c1cs[nH]c1=O | false | CCC(C)C1CCCC1C | O=c1ccs[nH]1 | 155.222 | 44.2647 | 1.8596 | 2 | 1 | 19 | 32.86 |
NC1CC1(NC(N)=S)C#C | C#CC1(NC(N)=S)CC1N | false | CCC1(CC(C)C)CC1C | C1CC1 | 155.226 | 44.0775 | -1.0774 | 2 | 3 | 19 | 64.07 |
NC(=S)NC(C=C)C=NO | C=CC(C=NO)NC(N)=S | false | CCCC(CC)CC(C)C | 159.214 | 44.1846 | -0.1658 | 3 | 3 | 19 | 70.64 | |
COC1=CSC(=C1)C#CC | CC#Cc1cc(OC)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 152.218 | 43.423 | 2.1281 | 2 | 0 | 18 | 9.23 |
O=CC1=C(N=NS1)C1CN1 | O=Cc1snnc1C1CN1 | false | CCC1CCCC1C1CC1 | c1snnc1C1CN1 | 155.182 | 36.0402 | -0.0051 | 5 | 1 | 15 | 64.79 |
O=C1C2CN2C2=C1C=NS2 | O=C1c2cnsc2N2CC12 | false | CC1C2CCCC2C2CC12 | O=C1c2cnsc2N2CC12 | 152.178 | 37.5785 | 0.528 | 4 | 0 | 14 | 32.97 |
NN1C=C(Cl)C=CC1=NO | Nn1cc(Cl)ccc1=NO | false | CCC1CCC(C)CC1C | N=c1cccc[nH]1 | 159.576 | 36.9419 | 0.1452 | 4 | 2 | 16 | 63.54 |
CCCCN1SN=CC1=O | CCCCn1sncc1=O | false | CCCCC1CCCC1C | O=c1cns[nH]1 | 158.226 | 41.282 | 1.1049 | 4 | 0 | 20 | 34.89 |
COCC#CS(=O)(=O)OC | COCC#CS(=O)(=O)OC | true | CCCCCC(C)(C)CC | 164.182 | 35.5808 | -0.4301 | 4 | 0 | 18 | 52.6 | |
CC1=C2C=CN=NC2=NS1 | Cc1snc2nnccc12 | false | CC1CCC2CCCCC12 | c1cc2csnc2nn1 | 151.194 | 39.947 | 1.39472 | 4 | 0 | 15 | 38.67 |
CC1=C2OC=CCC2=CS1 | Cc1scc2c1OC=CC2 | false | CC1CCC2CCCCC12 | C1=COc2cscc2C1 | 152.218 | 42.528 | 2.50512 | 2 | 0 | 18 | 9.23 |
CC1(C=C)C=CNS1(=O)=O | C=CC1(C)C=CNS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)CC=CN1 | 159.21 | 39.7975 | 0.3778 | 2 | 1 | 19 | 46.17 |
NC(=S)N1CCC(C=C)=C1 | C=CC1=CN(C(N)=S)CC1 | false | CCC1CCC(C(C)C)C1 | C1=CNCC1 | 154.238 | 46.3884 | 1.0056 | 1 | 1 | 20 | 29.26 |
CC1=C(C)C(Cl)=C(N)N1N | Cc1c(Cl)c(N)n(N)c1C | false | CC1C(C)C(C)C(C)C1C | c1cc[nH]c1 | 159.62 | 43.4788 | 1.05434 | 3 | 2 | 20 | 56.97 |
CCN1C(C)CN(N)C1=S | CCN1C(=S)N(N)CC1C | false | CCC1C(C)CC(C)C1C | S=C1NCCN1 | 159.258 | 45.3334 | 0.171 | 2 | 1 | 23 | 32.5 |
CC(C=C)S(=O)(=O)OC=C | C=COS(=O)(=O)C(C)C=C | false | CCCC(C)(C)C(C)CC | 162.21 | 39.8608 | 1.0508 | 3 | 0 | 20 | 43.37 | |
CN1N=C2SC=CC2=C1N | Cn1nc2sccc2c1N | false | CC1CC2CCCC2C1C | c1cc2c[nH]nc2s1 | 153.21 | 43.0034 | 1.217 | 4 | 1 | 17 | 43.84 |
NCC1=CNC2=CSC=C12 | NCc1c[nH]c2cscc12 | false | CCC1CCC2CCCC12 | c1cc2cscc2[nH]1 | 152.222 | 44.0671 | 1.6881 | 2 | 2 | 18 | 41.81 |
CC1NS(=O)(=O)NC1CN | CC1NS(=O)(=O)NC1CN | true | CCC1CC(C)(C)CC1C | O=S1(=O)NCCN1 | 165.218 | 37.4956 | -1.8602 | 3 | 3 | 21 | 84.22 |
O=S1(=O)CC(CC#N)CO1 | N#CCC1COS(=O)(=O)C1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)CCCO1 | 161.182 | 33.4588 | -0.12372 | 4 | 0 | 17 | 67.16 |
CN1C=C(SC1=O)C(C)=O | CC(=O)c1cn(C)c(=O)s1 | false | CC(C)C1CC(C)C(C)C1 | O=c1[nH]ccs1 | 157.194 | 39.5645 | 0.6494 | 4 | 0 | 17 | 39.07 |
CON=C1SN(C=N)C=C1 | CON=c1ccn(C=N)s1 | false | CCCC1CCC(CC)C1 | N=c1cc[nH]s1 | 157.198 | 39.0627 | 0.46687 | 5 | 1 | 17 | 50.37 |
O=S1(=O)C2CC3CC2OC13 | O=S1(=O)C2CC3CC2OC31 | false | CC1(C)C2CC3CC2CC31 | O=S1(=O)C2CC3CC2OC31 | 160.194 | 34.0928 | -0.0817 | 3 | 0 | 18 | 43.37 |
C#CC#CCC1=CN=CS1 | C#CC#CCc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 147.202 | 42.427 | 1.3222 | 2 | 0 | 15 | 12.89 |
CC(C)S(=O)(=O)C(O)C#N | CC(C)S(=O)(=O)C(O)C#N | true | CCC(C)C(C)(C)C(C)C | 163.198 | 35.6756 | -0.34842 | 4 | 1 | 19 | 78.16 | |
OC12CC1CS(=O)(=O)NC2 | O=S1(=O)CC2CC2(O)CN1 | false | CC1(C)CCC2(C)CC2C1 | O=S1(=O)CC2CC2CN1 | 163.198 | 34.8463 | -1.3296 | 3 | 2 | 19 | 66.4 |
CC(C=C)=CS(=O)(=O)C=O | C=CC(C)=CS(=O)(=O)C=O | false | CCC(C)CC(C)(C)CC | 160.194 | 39.6243 | 0.6812 | 3 | 0 | 18 | 51.21 | |
NC1=CN=C2N1CS2(=O)=O | Nc1cnc2n1CS2(=O)=O | false | CC1CCC2C1CC2(C)C | O=S1(=O)Cn2ccnc21 | 159.17 | 33.8252 | -0.7899 | 5 | 1 | 15 | 77.98 |
C=CC1=CSC(S1)=NN=C | C=Cc1csc(=NN=C)s1 | false | CCCC1CCC(CC)C1 | N=c1sccs1 | 170.262 | 47.399 | 1.9689 | 4 | 0 | 16 | 24.72 |
CC1NCS(=O)(=O)NC=C1 | CC1C=CNS(=O)(=O)CN1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)CNCC=CN1 | 162.214 | 38.6602 | -0.6313 | 3 | 2 | 20 | 58.2 |
CCC(=NO)C1=NC=NS1 | CCC(=NO)c1ncns1 | false | CCC(CC)C1CCCC1 | c1ncsn1 | 157.198 | 38.5235 | 1.1264 | 5 | 1 | 17 | 58.37 |
NCCOC1=CC(Cl)=CN1 | NCCOc1cc(Cl)c[nH]1 | false | CCCCC1CCC(C)C1 | c1cc[nH]c1 | 160.604 | 40.3521 | 1.0056 | 2 | 2 | 19 | 51.04 |
C=COC1=NC=C(S1)C#C | C#Cc1cnc(OC=C)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 151.19 | 40.874 | 1.6467 | 3 | 0 | 15 | 22.12 |
CC(OC1=NSC=C1)C#N | CC(C#N)Oc1ccsn1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 154.194 | 37.817 | 1.43398 | 4 | 0 | 16 | 45.91 |
CC(C)OS(=O)(=O)NC=C | C=CNS(=O)(=O)OC(C)C | false | CCCC(C)(C)CC(C)C | 165.214 | 38.4735 | 0.3893 | 3 | 1 | 21 | 55.4 | |
CN(OS(=O)(=O)C#C)C=N | C#CS(=O)(=O)ON(C)C=N | false | CCC(C)CC(C)(C)CC | 162.17 | 35.3845 | -0.62263 | 4 | 1 | 16 | 70.46 | |
CN1CC1C1OCS1(=O)=O | CN1CC1C1OCS1(=O)=O | true | CC1CC1C1CCC1(C)C | O=S1(=O)COC1C1CN1 | 163.198 | 35.0778 | -0.971 | 4 | 0 | 19 | 46.38 |
CCN=C1SNC=C1C=C | C=Cc1c[nH]sc1=NCC | false | CCCC1CCCC1CC | N=c1cc[nH]s1 | 154.238 | 44.8647 | 1.6398 | 2 | 1 | 20 | 28.15 |
NN1C(=C)CCCS1(=O)=O | C=C1CCCS(=O)(=O)N1N | false | CC1CCCC(C)(C)C1C | C=C1CCCS(=O)(=O)N1 | 162.214 | 38.1872 | -0.2006 | 3 | 1 | 20 | 63.4 |
CN(CC=C)C(=S)NC=C | C=CCN(C)C(=S)NC=C | false | CCCC(C)C(C)CCC | 156.254 | 48.7577 | 1.1222 | 1 | 1 | 22 | 15.27 | |
CC1=C2C=CSC2=NN1O | Cc1c2ccsc2nn1O | false | CC1CC2CCCC2C1C | c1cc2c[nH]nc2s1 | 154.194 | 39.5315 | 1.64352 | 4 | 1 | 16 | 38.05 |
CC(=NO)C#CS(C)(=O)=O | CC(C#CS(C)(=O)=O)=NO | false | CCC(C)CCC(C)(C)C | 161.182 | 37.5153 | -0.158 | 4 | 1 | 17 | 66.73 | |
CC12OC1C(=C)OS2(=O)=O | C=C1OS(=O)(=O)C2(C)OC12 | false | CC1CC(C)(C)C2(C)CC12 | C=C1OS(=O)(=O)C2OC12 | 162.166 | 32.4228 | -0.0249 | 4 | 0 | 16 | 55.9 |
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