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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCS(=O)(=O)ON(C)C=N | CCS(=O)(=O)ON(C)C=N | true | CCC(C)CC(C)(C)CC | 166.202 | 37.0925 | -0.19343 | 4 | 1 | 20 | 70.46 | |
ONS(=O)(=O)CC#CC=C | C=CC#CCS(=O)(=O)NO | false | CCCCCC(C)(C)CC | 161.182 | 36.682 | -0.5156 | 3 | 2 | 17 | 66.4 | |
CC(C#C)S(=O)(=O)C(O)=O | C#CC(C)S(=O)(=O)C(=O)O | false | CCC(C)C(C)(C)C(C)C | 162.166 | 35.2396 | 0.1009 | 3 | 1 | 16 | 71.44 | |
CC1=CNN2C(=O)SC=C12 | Cc1c[nH]n2c(=O)scc12 | false | CC1CCC2C(C)CCC12 | O=c1scc2cc[nH]n12 | 154.194 | 40.6317 | 0.99752 | 3 | 1 | 16 | 37.27 |
COS(=O)(=O)C1OC1(C)C | COS(=O)(=O)C1OC1(C)C | true | CCC(C)(C)C1CC1(C)C | C1CO1 | 166.198 | 34.8808 | 0.0975 | 4 | 0 | 20 | 55.9 |
NC(C#C)C1=NSC=C1O | C#CC(N)c1nscc1O | false | CCC(C)C1CCCC1C | c1cnsc1 | 154.194 | 39.5402 | 0.4817 | 4 | 2 | 16 | 59.14 |
CNN1C=CC(Cl)=C1NC | CNc1c(Cl)ccn1NC | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 159.62 | 44.2734 | 1.3565 | 3 | 2 | 20 | 28.99 |
CNC1=NC=CC(N)=C1Cl | CNc1nccc(N)c1Cl | false | CCC1CCCC(C)C1C | c1ccncc1 | 157.604 | 43.2061 | 1.3589 | 3 | 2 | 18 | 50.94 |
NN(C(N)=O)C1=CSC=C1 | NC(=O)N(N)c1ccsc1 | false | CC(C)C(C)C1CCCC1 | c1ccsc1 | 157.198 | 40.5688 | 0.5069 | 3 | 2 | 17 | 72.35 |
CC1=C(C)C(Cl)=C(CO)O1 | Cc1oc(CO)c(Cl)c1C | false | CCC1CC(C)C(C)C1C | c1ccoc1 | 160.6 | 39.1148 | 2.04214 | 2 | 1 | 19 | 33.37 |
CC1C(OCS1(=O)=O)C#C | C#CC1OCS(=O)(=O)C1C | false | CCC1CCC(C)(C)C1C | O=S1(=O)CCOC1 | 160.194 | 36.9548 | -0.2208 | 3 | 0 | 18 | 43.37 |
CC#CCCC1=NSN=N1 | CC#CCCc1nnsn1 | false | CCCCCC1CCCC1 | c1nnsn1 | 153.21 | 39.475 | 0.889 | 4 | 0 | 17 | 38.67 |
NC1=NSC(C=CC=O)=N1 | Nc1nsc(C=CC=O)n1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 155.182 | 39.4194 | 0.3324 | 5 | 1 | 15 | 68.87 |
CC(=C)C(C)(C)S(C)(=O)=O | C=C(C)C(C)(C)S(C)(=O)=O | false | CC(C)C(C)(C)C(C)(C)C | 162.254 | 43.7368 | 1.3857 | 2 | 0 | 24 | 34.14 | |
CC1CC2C(N2C)S1(=O)=O | CC1CC2C(N2C)S1(=O)=O | true | CC1C2CC(C)C(C)(C)C12 | O=S1(=O)CCC2NC21 | 161.226 | 38.3378 | -0.1665 | 3 | 0 | 21 | 37.15 |
C=CCC1CS(=O)(=O)NO1 | C=CCC1CS(=O)(=O)NO1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CCON1 | 163.198 | 36.6095 | -0.2043 | 3 | 1 | 19 | 55.4 |
CN1NC(CNC1=S)C#C | C#CC1CNC(=S)N(C)N1 | false | CCC1CCC(C)C(C)C1 | S=C1NCCNN1 | 155.226 | 44.1204 | -0.6873 | 2 | 2 | 19 | 27.3 |
CC1=C2OCOCC2=NS1 | Cc1snc2c1OCOC2 | false | CC1CCC2CCCCC12 | c1snc2c1OCOC2 | 157.194 | 37.135 | 1.31802 | 4 | 0 | 17 | 31.35 |
OC1=CSC(C=C)=C1C=O | C=Cc1scc(O)c1C=O | false | CCC1CCC(C)C1CC | c1ccsc1 | 154.19 | 41.4623 | 1.9092 | 3 | 1 | 16 | 37.3 |
CC(N)C1OC2=NSC=C12 | CC(N)C1Oc2nscc21 | false | CC(C)C1CC2CCCC21 | c1snc2c1CO2 | 156.21 | 39.1324 | 0.9238 | 4 | 1 | 18 | 48.14 |
O=S1(=O)C=NC2=C1C=CN2 | O=S1(=O)C=Nc2[nH]ccc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)C=Nc2[nH]ccc21 | 156.166 | 36.1305 | 0.4618 | 3 | 1 | 14 | 62.29 |
CN1CC2=C(C1)C(O)=CS2 | CN1Cc2scc(O)c2C1 | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)CNC2 | 155.222 | 41.1548 | 1.3991 | 3 | 1 | 19 | 23.47 |
C=COC1=C(C=NS1)C#N | C=COc1sncc1C#N | false | CCCC1CCCC1CC | c1cnsc1 | 152.178 | 37.654 | 1.53708 | 4 | 0 | 14 | 45.91 |
ClC1=COC2=C1C=CC2=C | C=C1C=Cc2c(Cl)coc21 | false | CC1CCC2C(C)CCC12 | C=C1C=Cc2ccoc21 | 152.58 | 41.786 | 2.973 | 1 | 0 | 15 | 13.14 |
OC1CCNN=CS1(=O)=O | O=S1(=O)C=NNCCC1O | false | CC1CCCCCC1(C)C | O=S1(=O)C=NNCCC1 | 164.186 | 36.0383 | -1.3438 | 5 | 2 | 18 | 78.76 |
C1C2CNC3=NSC=C3N12 | c1snc2c1N1CC1CN2 | false | C1CC2CCC3CC3C2C1 | c1snc2c1N1CC1CN2 | 153.21 | 41.7377 | 0.7572 | 4 | 1 | 17 | 27.93 |
NCC(=C)C1=CC(=N)SN1 | C=C(CN)c1cc(=N)s[nH]1 | false | CCC(C)C1CCC(C)C1 | N=c1cc[nH]s1 | 155.226 | 42.6128 | 0.52757 | 3 | 3 | 19 | 65.66 |
NC1C=C2NC(=S)NC2=C1 | NC1C=c2[nH]c(=S)[nH]c2=C1 | false | CC1CC2CC(C)CC2C1 | S=c1[nH]c2c([nH]1)=CCC=2 | 153.21 | 42.1328 | -1.02581 | 2 | 3 | 17 | 57.6 |
S=C1NNC(C=CN1)C#C | C#CC1C=CNC(=S)NN1 | false | CCC1CCCC(C)CC1 | S=C1NC=CCNN1 | 153.21 | 43.7661 | -0.5158 | 2 | 3 | 17 | 36.09 |
C=C1C2COC2CS1(=O)=O | C=C1C2COC2CS1(=O)=O | true | CC1C2CCC2CC1(C)C | C=C1C2COC2CS1(=O)=O | 160.194 | 36.1568 | -0.0565 | 3 | 0 | 18 | 43.37 |
CC1CCC2=C(O1)C=NS2 | CC1CCc2sncc2O1 | false | CC1CCC2CCCC2C1 | c1nsc2c1OCCC2 | 155.222 | 40.525 | 1.8566 | 3 | 0 | 19 | 22.12 |
CC(CS(C)(=O)=O)OC=O | CC(CS(C)(=O)=O)OC=O | true | CCCC(C)CC(C)(C)C | 166.198 | 36.3218 | -0.4075 | 4 | 0 | 20 | 60.44 | |
C=C1CCCNS(=O)(=O)N1 | C=C1CCCNS(=O)(=O)N1 | true | CC1CCCCC(C)(C)C1 | C=C1CCCNS(=O)(=O)N1 | 162.214 | 38.4322 | -0.2821 | 2 | 2 | 20 | 58.2 |
CC1(C)OC2=C1NSC2=N | CC1(C)Oc2c1[nH]sc2=N | false | CC1CCC2C1CC2(C)C | N=c1s[nH]c2c1OC2 | 156.21 | 38.1784 | 1.18317 | 3 | 2 | 18 | 48.87 |
O=S1(=O)NN2CC2C2CN12 | O=S1(=O)NN2CC2C2CN21 | false | CC1(C)CC2CC2C2CC21 | O=S1(=O)NN2CC2C2CN21 | 161.186 | 33.0435 | -1.8822 | 3 | 1 | 17 | 52.19 |
NC1=NSC(C2CN2)=C1O | Nc1nsc(C2CN2)c1O | false | CC1CCC(C2CC2)C1C | c1cc(C2CN2)sn1 | 157.198 | 38.9349 | 0.0752 | 5 | 3 | 17 | 81.08 |
CNCCS(=O)(=O)NOC | CNCCS(=O)(=O)NOC | true | CCCCC(C)(C)CCC | 168.218 | 37.8582 | -1.3134 | 4 | 2 | 22 | 67.43 | |
CCCNNS(=O)(=O)C=O | CCCNNS(=O)(=O)C=O | true | CCCCCC(C)(C)CC | 166.202 | 37.0997 | -0.9894 | 4 | 2 | 20 | 75.27 | |
NC12CC1OC1=NSN=C21 | NC12CC1Oc1nsnc12 | false | CC12CC1CC1CCCC12 | C1C2Oc3nsnc3C12 | 155.182 | 34.8074 | -0.1432 | 5 | 1 | 15 | 61.03 |
C=C1NS(=O)(=O)C2NCC12 | C=C1NS(=O)(=O)C2NCC12 | true | CC1CC(C)(C)C2CCC12 | C=C1NS(=O)(=O)C2NCC12 | 160.198 | 36.4762 | -1.0214 | 3 | 2 | 18 | 58.2 |
NC1=C(C=C(O)S1)[N+]([O-])=O | Nc1sc(O)cc1[N+](=O)[O-] | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 160.154 | 37.0506 | 0.9441 | 5 | 2 | 14 | 89.39 |
CN=C1NC(=CS1)C(C)O | CN=c1[nH]c(C(C)O)cs1 | false | CCC1CCC(C(C)C)C1 | N=c1[nH]ccs1 | 158.226 | 40.7905 | 0.66 | 3 | 2 | 20 | 48.38 |
O=S(=O)(C1CC1)C1CCO1 | O=S(=O)(C1CC1)C1CCO1 | true | CC(C)(C1CCC1)C1CC1 | O=S(=O)(C1CC1)C1CCO1 | 162.21 | 36.2988 | 0.31 | 3 | 0 | 20 | 43.37 |
NC1C=C(NS1(=O)=O)C=C | C=CC1=CC(N)S(=O)(=O)N1 | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CC=CN1 | 160.198 | 38.3109 | -0.7259 | 3 | 2 | 18 | 72.19 |
CCNC1CC(C)S1(=O)=O | CCNC1CC(C)S1(=O)=O | true | CCCC1CC(C)C1(C)C | O=S1(=O)CCC1 | 163.242 | 40.4635 | 0.129 | 3 | 1 | 23 | 46.17 |
CC1(C)COCS(=O)(=O)C1 | CC1(C)COCS(=O)(=O)C1 | true | CC1(C)CCCC(C)(C)C1 | O=S1(=O)CCCOC1 | 164.226 | 38.3868 | 0.4151 | 3 | 0 | 22 | 43.37 |
S=C1NC2CCC2(N1)C#C | C#CC12CCC1NC(=S)N2 | false | CCC12CCC1CC(C)C2 | S=C1NC2CCC2N1 | 152.222 | 43.4554 | -0.0015 | 1 | 2 | 18 | 24.06 |
NCC1=C(O)N=C(S1)C=C | C=Cc1nc(O)c(CN)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 156.21 | 41.7612 | 0.9504 | 4 | 2 | 18 | 59.14 |
CN(C1CCNC1)C(N)=S | CN(C(N)=S)C1CCNC1 | false | CC(C)C(C)C1CCCC1 | C1CCNC1 | 159.258 | 45.8231 | -0.4763 | 2 | 2 | 23 | 41.29 |
O=CCC1=NC(=NS1)C#C | C#Cc1nsc(CC=O)n1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 152.178 | 37.612 | 0.2608 | 4 | 0 | 14 | 42.85 |
CCC1CNC(=S)N1C=C | C=CN1C(=S)NCC1CC | false | CCC1CCC(C)C1CC | S=C1NCCN1 | 156.254 | 46.7157 | 1.0986 | 1 | 1 | 22 | 15.27 |
NC(C=C)C1COS1(=O)=O | C=CC(N)C1COS1(=O)=O | false | CCC(C)C1CCC1(C)C | O=S1(=O)CCO1 | 163.198 | 36.8322 | -0.7717 | 4 | 1 | 19 | 69.39 |
CC=CC=CC1=CN=CS1 | CC=CC=Cc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 151.234 | 45.962 | 2.7324 | 2 | 0 | 19 | 12.89 |
NCC1OCC2=C1C=CS2 | NCC1OCc2sccc21 | false | CCC1CCC2CCCC12 | c1cc2c(s1)COC2 | 155.222 | 40.9034 | 1.2781 | 3 | 1 | 19 | 35.25 |
CCN=C1N=COC=C1Cl | CCN=c1ncocc1Cl | false | CCCC1CCCCC1C | N=c1ccocn1 | 158.588 | 37.617 | 1.2486 | 3 | 0 | 17 | 38.39 |
NN(C(N)=S)C1=CC=CC1 | NC(=S)N(N)C1=CC=CC1 | false | CC(C)C(C)C1CCCC1 | C1=CCC=C1 | 155.226 | 44.6518 | 0.2495 | 2 | 2 | 19 | 55.28 |
CC#CC=CNS(N)(=O)=O | CC#CC=CNS(N)(=O)=O | true | CCCCCCC(C)(C)C | 160.198 | 38.8329 | -0.6835 | 2 | 2 | 18 | 72.19 | |
CCN1CC2CN2C(=S)N1 | CCN1CC2CN2C(=S)N1 | true | CCC1CC(C)C2CC2C1 | S=C1NNCC2CN12 | 157.242 | 43.4747 | -0.2044 | 2 | 1 | 21 | 18.28 |
NS(=O)(=O)NC1=COCC1 | NS(=O)(=O)NC1=COCC1 | true | CC(C)(C)CC1CCCC1 | C1=COCC1 | 164.186 | 34.8949 | -0.9588 | 3 | 2 | 18 | 81.42 |
CC12CN1S(=O)(=O)CCC2 | CC12CCCS(=O)(=O)N1C2 | false | CC1(C)CCCC2(C)CC12 | O=S1(=O)CCCC2CN21 | 161.226 | 38.1318 | 0.1843 | 2 | 0 | 21 | 37.15 |
CN1C=NC2CC1S2(=O)=O | CN1C=NC2CC1S2(=O)=O | true | CC1CCC2CC1C2(C)C | O=S1(=O)C2CC1NC=N2 | 160.198 | 37.3678 | -0.5692 | 4 | 0 | 18 | 49.74 |
NC1=C(CS(=O)(=O)C1)C=O | NC1=C(C=O)CS(=O)(=O)C1 | false | CCC1CC(C)(C)CC1C | O=S1(=O)CC=CC1 | 161.182 | 35.9312 | -1.1735 | 4 | 1 | 17 | 77.23 |
NC(=S)NNCC(O)C=C | C=CC(O)CNNC(N)=S | false | CCC(C)CCCC(C)C | 161.23 | 44.1276 | -1.1289 | 3 | 4 | 21 | 70.31 | |
CS(=O)(=O)C1=CC=CCC1 | CS(=O)(=O)C1=CC=CCC1 | true | CC(C)(C)C1CCCCC1 | C1=CCCC=C1 | 158.222 | 41.3008 | 1.2649 | 2 | 0 | 20 | 34.14 |
CC1=C(O)C(=O)N(S1)C=C | C=Cn1sc(C)c(O)c1=O | false | CCC1CC(C)C(C)C1C | O=c1ccs[nH]1 | 157.194 | 41.3678 | 1.02432 | 4 | 1 | 17 | 42.23 |
NC(=N)C1=CSC(C=C)=N1 | C=Cc1nc(C(=N)N)cs1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 153.21 | 43.2211 | 1.07017 | 3 | 2 | 17 | 62.76 |
C=CC1CC2=CSN=C2C1 | C=CC1Cc2csnc2C1 | false | CCC1CC2CCCC2C1 | c1snc2c1CCC2 | 151.234 | 43.209 | 2.0439 | 2 | 0 | 19 | 12.89 |
O=S1(=O)NCCCCNN1 | O=S1(=O)NCCCCNN1 | true | CC1(C)CCCCCCC1 | O=S1(=O)NCCCCNN1 | 165.218 | 37.2949 | -1.2912 | 3 | 3 | 21 | 70.23 |
CC1NC(=S)N(O)C1C#C | C#CC1C(C)NC(=S)N1O | false | CCC1C(C)CC(C)C1C | S=C1NCCN1 | 156.21 | 41.4422 | -0.044 | 2 | 2 | 18 | 35.5 |
CS(=O)(=O)NCC#CC#N | CS(=O)(=O)NCC#CC#N | true | CCCCCCC(C)(C)C | 158.182 | 36.2355 | -0.93742 | 3 | 1 | 16 | 69.96 | |
OC(CC1=CC=CS1)C=C | C=CC(O)Cc1cccs1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 154.234 | 44.2268 | 1.8375 | 2 | 1 | 20 | 20.23 |
CCC1(C)NC2=CSC=C12 | CCC1(C)Nc2cscc21 | false | CCC1(C)CC2CCCC21 | c1scc2c1CN2 | 153.25 | 45.5847 | 2.7988 | 2 | 1 | 21 | 12.03 |
NCC1OS(=O)(=O)C2NC12 | NCC1OS(=O)(=O)C2NC12 | true | CCC1CC(C)(C)C2CC12 | O=S1(=O)OCC2NC21 | 164.186 | 33.5589 | -2.0284 | 5 | 2 | 18 | 91.33 |
ON1CC(NNC1=S)C=C | C=CC1CN(O)C(=S)NN1 | false | CCC1CCC(C)C(C)C1 | S=C1NCCNN1 | 159.214 | 41.3469 | -0.3751 | 3 | 3 | 19 | 47.53 |
CNCCC1=CC(Cl)=CN1 | CNCCc1cc(Cl)c[nH]1 | false | CCCCC1CCC(C)C1 | c1cc[nH]c1 | 158.632 | 43.4334 | 1.43 | 1 | 2 | 21 | 27.82 |
CN1C(=N)SN=C1CC#C | C#CCc1nsc(=N)n1C | false | CCCC1CCC(C)C1C | N=c1[nH]cns1 | 153.21 | 39.4767 | 0.13677 | 4 | 1 | 17 | 41.67 |
NC1C=CC2=C1C(N)=NS2 | Nc1nsc2c1C(N)C=C2 | false | CC1CCC2CCC(C)C12 | C1=Cc2sncc2C1 | 153.21 | 42.4888 | 0.7519 | 4 | 2 | 17 | 64.93 |
CC(C=C)C1=CSN=C1N | C=CC(C)c1csnc1N | false | CCC(C)C1CCCC1C | c1cnsc1 | 154.238 | 45.1384 | 2.0148 | 3 | 1 | 20 | 38.91 |
CC=CNC(=S)NCC#N | CC=CNC(=S)NCC#N | true | CCCCC(C)CCCC | 155.226 | 44.1634 | 0.50768 | 2 | 2 | 19 | 47.85 | |
CC1CS(=O)(=O)NC11CC1 | CC1CS(=O)(=O)NC12CC2 | false | CC1CC(C)(C)CC12CC2 | O=S1(=O)CCC2(CC2)N1 | 161.226 | 38.0515 | 0.0881 | 2 | 1 | 21 | 46.17 |
OC1=CC=C(Cl)C(=C1)C#N | N#Cc1cc(O)ccc1Cl | false | CCC1CC(C)CCC1C | c1ccccc1 | 153.568 | 37.8318 | 1.91728 | 2 | 1 | 14 | 44.02 |
CCC(=CO)C1=CSC=C1 | CCC(=CO)c1ccsc1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 154.234 | 45.2158 | 3.057 | 2 | 1 | 20 | 20.23 |
CC=CCC1=C(N)SC=N1 | CC=CCc1ncsc1N | false | CCCCC1CCCC1C | c1cscn1 | 154.238 | 45.0444 | 1.8439 | 3 | 1 | 20 | 38.91 |
CC1NC(C1N)S(O)(=O)=O | CC1NC(S(=O)(=O)O)C1N | false | CC1CC(C(C)(C)C)C1C | C1CNC1 | 166.202 | 35.9097 | -1.4807 | 4 | 3 | 20 | 92.42 |
CC12CCC1N(N)C(=S)N2 | CC12CCC1N(N)C(=S)N2 | true | CC1CC2(C)CCC2C1C | S=C1NC2CCC2N1 | 157.242 | 43.1871 | -0.0287 | 2 | 2 | 21 | 41.29 |
CN1CC(C1)S(=O)(=O)NN | CN1CC(S(=O)(=O)NN)C1 | false | CCC(C)(C)C1CC(C)C1 | C1CNC1 | 165.218 | 37.5279 | -1.9065 | 4 | 2 | 21 | 75.43 |
CC1(N)C=CC2=CSN=C12 | CC1(N)C=Cc2csnc21 | false | CC1(C)CCC2CCCC21 | C1=Cc2csnc2C1 | 152.222 | 42.6874 | 1.3438 | 3 | 1 | 18 | 38.91 |
CS(=O)(=O)NCC1(N)CC1 | CS(=O)(=O)NCC1(N)CC1 | true | CC(C)(C)CCC1(C)CC1 | C1CC1 | 164.23 | 38.9989 | -0.9731 | 3 | 2 | 22 | 72.19 |
CC1=NC2=C(CCCC2)S1 | Cc1nc2c(s1)CCCC2 | false | CC1CC2CCCCC2C1 | c1nc2c(s1)CCCC2 | 153.25 | 43.493 | 2.33032 | 2 | 0 | 21 | 12.89 |
C=CN1OCCNS1(=O)=O | C=CN1OCCNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)NCCON1 | 164.186 | 34.9105 | -0.7885 | 3 | 1 | 18 | 58.64 |
NC=C1C=CN(N)S1(=O)=O | NC=C1C=CN(N)S1(=O)=O | true | CCC1CCC(C)C1(C)C | C=C1C=CNS1(=O)=O | 161.186 | 36.3566 | -1.1807 | 4 | 2 | 17 | 89.42 |
CC1C2=NC=NN2S1(=O)=O | CC1c2ncnn2S1(=O)=O | false | CC1C2CCCC2C1(C)C | O=S1(=O)Cc2ncnn21 | 159.17 | 32.7548 | -0.4694 | 5 | 0 | 15 | 64.85 |
C=CC1=COC2=C1N=CS2 | C=Cc1coc2scnc12 | false | CCC1CCC2CCCC12 | c1cc2ncsc2o1 | 151.19 | 41.977 | 2.5323 | 3 | 0 | 15 | 26.03 |
CN1NC2CC2(C)S1(=O)=O | CN1NC2CC2(C)S1(=O)=O | true | CC1CC2CC2(C)C1(C)C | O=S1(=O)NNC2CC21 | 162.214 | 36.6285 | -0.7028 | 3 | 1 | 20 | 49.41 |
CC(C#C)C1=NC(C)=CS1 | C#CC(C)c1nc(C)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 151.234 | 44.099 | 2.18822 | 2 | 0 | 19 | 12.89 |
CNC12CC1C=CS2(=O)=O | CNC12CC1C=CS2(=O)=O | true | CCC12CC1CCC2(C)C | O=S1(=O)C=CC2CC21 | 159.21 | 37.9575 | -0.1359 | 3 | 1 | 19 | 46.17 |
NC(=O)C#CC1=CSC=N1 | NC(=O)C#Cc1cscn1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 152.178 | 38.1864 | -0.0201 | 3 | 1 | 14 | 55.98 |
O=S1(=O)CC2NC=NC2C1 | O=S1(=O)CC2N=CNC2C1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)CC2N=CNC2C1 | 160.198 | 37.8575 | -1.2165 | 4 | 1 | 18 | 58.53 |
CNNC(=S)N(C)CC=O | CNNC(=S)N(C)CC=O | true | CCCC(C)C(C)CCC | 161.23 | 43.4874 | -0.874 | 3 | 2 | 21 | 44.37 | |
O=S1(=O)NCCCN2CC12 | O=S1(=O)NCCCN2CC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)NCCCN2CC21 | 162.214 | 36.9005 | -1.0488 | 3 | 1 | 20 | 49.18 |
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