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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
ON1CC2=CSC=C2N=C1 | ON1C=Nc2cscc2C1 | false | CC1CCC2CCCC2C1 | C1=Nc2cscc2CN1 | 154.194 | 39.8005 | 1.6127 | 4 | 1 | 16 | 35.83 |
NC1=NSC(=C1)N1CCC1 | Nc1cc(N2CCC2)sn1 | false | CC1CCC(C2CCC2)C1 | c1cc(N2CCC2)sn1 | 155.226 | 43.3564 | 0.9354 | 4 | 1 | 19 | 42.15 |
CCCC1=CSN=C1CN | CCCc1csnc1CN | false | CCCC1CCCC1CC | c1cnsc1 | 156.254 | 44.0004 | 1.5543 | 3 | 1 | 22 | 38.91 |
C=CC1=NOC2=C1SC=N2 | C=Cc1noc2ncsc12 | false | CCC1CCC2CCCC12 | c1nc2oncc2s1 | 152.178 | 39.772 | 1.9273 | 4 | 0 | 14 | 38.92 |
CN1SC(=NC1=O)N1CC1 | Cn1sc(N2CC2)nc1=O | false | CC1CC(C2CC2)CC1C | O=c1nc(N2CC2)s[nH]1 | 157.198 | 39.568 | -0.3382 | 5 | 0 | 17 | 37.9 |
C#CC1=NC=C2C=NSN12 | C#Cc1ncc2cnsn12 | false | CCC1CCC2CCCC12 | c1ncn2sncc12 | 149.178 | 38.799 | 0.7721 | 4 | 0 | 13 | 30.19 |
CCCC(=C)N(O)C(N)=S | C=C(CCC)N(O)C(N)=S | false | CCCC(C)C(C)C(C)C | 160.242 | 44.4589 | 1.235 | 2 | 2 | 22 | 49.49 | |
S1N=CN=C1N1C=CC=C1 | c1ccn(-c2ncns2)c1 | false | C1CCC(C2CCCC2)C1 | c1ccn(-c2ncns2)c1 | 151.194 | 39.236 | 1.3288 | 4 | 0 | 15 | 30.71 |
NC(=S)N1C(=C)CCC1=N | C=C1CCC(=N)N1C(N)=S | false | CC(C)C1C(C)CCC1C | C=C1CCC(=N)N1 | 155.226 | 44.7251 | 0.81677 | 2 | 2 | 19 | 53.11 |
CCC(C#C)C1=CSN=N1 | C#CC(CC)c1csnn1 | false | CCC(CC)C1CCCC1 | c1csnn1 | 152.222 | 41.774 | 1.6649 | 3 | 0 | 18 | 25.78 |
NS(=O)(=O)OC1(CC1)C=C | C=CC1(OS(N)(=O)=O)CC1 | false | CCC1(CC(C)(C)C)CC1 | C1CC1 | 163.198 | 36.3542 | -0.0749 | 3 | 1 | 19 | 69.39 |
CCN1C(=O)C=NS1(=O)=O | CCN1C(=O)C=NS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=C1C=NS(=O)(=O)N1 | 162.17 | 34.7988 | -0.8359 | 3 | 0 | 16 | 66.81 |
CC(O)(C=C)C1=CC=NS1 | C=CC(C)(O)c1ccns1 | false | CCC(C)(C)C1CCCC1 | c1cnsc1 | 155.222 | 41.8818 | 1.5366 | 3 | 1 | 19 | 33.12 |
CC(C)(NS(C)(=O)=O)C=O | CC(C)(C=O)NS(C)(=O)=O | false | CCC(C)(C)CC(C)(C)C | 165.214 | 38.1225 | -0.4869 | 3 | 1 | 21 | 63.24 | |
CS(=O)(=O)C1=CC=CN=N1 | CS(=O)(=O)c1cccnn1 | false | CC(C)(C)C1CCCCC1 | c1ccnnc1 | 158.182 | 35.1418 | -0.1199 | 4 | 0 | 16 | 59.92 |
COCC#CCNC(N)=S | COCC#CCNC(N)=S | true | CCCCCCCC(C)C | 158.226 | 44.4401 | -0.5306 | 2 | 2 | 20 | 47.28 | |
C1C=CC=CC2=C1SC=C2 | C1=CCc2sccc2C=C1 | false | C1CCC2CCCC2CC1 | C1=CCc2sccc2C=C1 | 148.23 | 46.197 | 2.8736 | 1 | 0 | 18 | 0 |
O=C1C2CN2CCS1(=O)=O | O=C1C2CN2CCS1(=O)=O | true | CC1C2CC2CCC1(C)C | O=C1C2CN2CCS1(=O)=O | 161.182 | 34.1548 | -1.3744 | 4 | 0 | 17 | 54.22 |
O=C1CC2NNS(=O)(=O)C12 | O=C1CC2NNS(=O)(=O)C12 | true | CC1CC2CCC(C)(C)C12 | O=C1CC2NNS(=O)(=O)C12 | 162.17 | 32.3912 | -1.866 | 4 | 2 | 16 | 75.27 |
CC1=C(CO)N=C(CN)S1 | Cc1sc(CN)nc1CO | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 158.226 | 40.6652 | 0.40252 | 4 | 2 | 20 | 59.14 |
CCCC1=C(Cl)C(C)=CO1 | CCCc1occ(C)c1Cl | false | CCCC1CCC(C)C1C | c1ccoc1 | 158.628 | 42.45 | 3.19392 | 1 | 0 | 21 | 13.14 |
COC(=O)CS(=O)(=O)C=C | C=CS(=O)(=O)CC(=O)OC | false | CCC(C)CC(C)(C)CC | 164.182 | 35.9998 | -0.2823 | 4 | 0 | 18 | 60.44 | |
C=C1NC(=N)C=CS1(=O)=O | C=C1NC(=N)C=CS1(=O)=O | true | CC1CCC(C)(C)C(C)C1 | C=C1NC(=N)C=CS1(=O)=O | 158.182 | 38.0622 | -0.03343 | 3 | 2 | 16 | 70.02 |
NC(=S)N1CCC2(CC2)O1 | NC(=S)N1CCC2(CC2)O1 | true | CC(C)C1CCC2(CC2)C1 | C1CC2(CC2)ON1 | 158.226 | 41.1584 | 0.3999 | 2 | 1 | 20 | 38.49 |
CC(N)CC1=C(C)SN=C1 | Cc1sncc1CC(C)N | false | CC(C)CC1CCCC1C | c1cnsc1 | 156.254 | 44.2044 | 1.34122 | 3 | 1 | 22 | 38.91 |
CC(C)NNS(=O)(=O)C#N | CC(C)NNS(=O)(=O)C#N | true | CCC(C)(C)CCC(C)C | 163.202 | 35.9402 | -0.70012 | 4 | 2 | 19 | 81.99 | |
CCC1=CCS(=O)(=O)N1N | CCC1=CCS(=O)(=O)N1N | true | CCC1CCC(C)(C)C1C | O=S1(=O)CC=CN1 | 162.214 | 38.1872 | -0.2006 | 3 | 1 | 20 | 63.4 |
CC#CCCS(=O)(=O)NN | CC#CCCS(=O)(=O)NN | true | CCCCCC(C)(C)CC | 162.214 | 39.1769 | -0.8071 | 3 | 2 | 20 | 72.19 | |
CC1=CSC2=C1C(N)C=C2 | Cc1csc2c1C(N)C=C2 | false | CC1CCC2CCC(C)C12 | C1=Cc2sccc2C1 | 151.234 | 45.0184 | 2.08312 | 2 | 1 | 19 | 26.02 |
NC(CCO)C1=NSN=C1 | NC(CCO)c1cnsn1 | false | CCCC(C)C1CCCC1 | c1cnsn1 | 159.214 | 38.5402 | -0.0797 | 5 | 2 | 19 | 72.03 |
CC(=NN)C(=C)S(O)(=O)=O | C=C(C(C)=NN)S(=O)(=O)O | false | CCC(C)C(C)C(C)(C)C | 164.186 | 37.985 | -0.2775 | 4 | 2 | 18 | 92.75 | |
NCC(=C)C(=C)NC(N)=S | C=C(CN)C(=C)NC(N)=S | false | CCC(C)C(C)CC(C)C | 157.242 | 47.2555 | -0.1518 | 2 | 3 | 21 | 64.07 | |
COC1=CSC(=N1)C(C)N | COc1csc(C(C)N)n1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 158.226 | 41.2684 | 1.1714 | 4 | 1 | 20 | 48.14 |
C=C1N2C=CSC2=NC1=N | C=C1C(=N)N=C2SC=CN12 | false | CC1CC2CCCC2C1C | C=C1C(=N)N=C2SC=CN12 | 151.194 | 42.8717 | 1.36697 | 3 | 1 | 15 | 39.45 |
CCCS(=O)(=O)NCC=O | CCCS(=O)(=O)NCC=O | true | CCCCC(C)(C)CCC | 165.214 | 38.1445 | -0.4853 | 3 | 1 | 21 | 63.24 | |
C=CC(=C)S(=O)(=O)C1CN1 | C=CC(=C)S(=O)(=O)C1CN1 | true | CCC(C)C(C)(C)C1CC1 | C1CN1 | 159.21 | 40.0475 | 0.0302 | 3 | 1 | 19 | 56.08 |
CCC=NN=C1OC=CS1 | CCC=NN=c1occs1 | false | CCCCCC1CCCC1 | N=c1occs1 | 156.21 | 40.931 | 1.6376 | 4 | 0 | 18 | 37.86 |
COC(C=O)C1=CC=CS1 | COC(C=O)c1cccs1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 156.206 | 40.133 | 1.6345 | 3 | 0 | 18 | 26.3 |
NCCC1NC(=S)NC=C1 | NCCC1C=CNC(=S)N1 | false | CCCC1CCCC(C)C1 | S=C1NC=CCN1 | 157.242 | 45.4688 | -0.3048 | 2 | 3 | 21 | 50.08 |
CCC1=CC(N)=C(CN)S1 | CCc1cc(N)c(CN)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 156.254 | 46.0008 | 1.3514 | 3 | 2 | 22 | 52.04 |
CC(OC1=NSN=N1)C=C | C=CC(C)Oc1nnsn1 | false | CCC(C)CC1CCCC1 | c1nnsn1 | 157.198 | 37.991 | 0.8864 | 5 | 0 | 17 | 47.9 |
N=C1N=CSN1CCC=O | N=c1ncsn1CCC=O | false | CCCCC1CCCC1C | N=c1ncs[nH]1 | 157.198 | 36.6397 | 0.01307 | 5 | 1 | 17 | 58.74 |
OC1(CS(=O)(=O)C#C)CC1 | C#CS(=O)(=O)CC1(O)CC1 | false | CCC(C)(C)CC1(C)CC1 | C1CC1 | 160.194 | 36.8036 | -0.4832 | 3 | 1 | 18 | 54.37 |
CNC1=C(CO)N=C(N)S1 | CNc1sc(N)nc1CO | false | CCC1CC(C)CC1CC | c1cscn1 | 159.214 | 41.9959 | 0.2593 | 5 | 3 | 19 | 71.17 |
CC#CC1=C(N)NC(=O)S1 | CC#Cc1sc(=O)[nH]c1N | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 154.194 | 41.9041 | 0.39 | 3 | 2 | 16 | 58.88 |
CCCC(O)S(=O)(=O)OC | CCCC(O)S(=O)(=O)OC | true | CCCC(C)C(C)(C)CC | 168.214 | 36.8436 | 0.0811 | 4 | 1 | 22 | 63.6 | |
CS(=O)(=O)CC1CC1CO | CS(=O)(=O)CC1CC1CO | true | CCC1CC1CC(C)(C)C | C1CC1 | 164.226 | 38.3936 | -0.3406 | 3 | 1 | 22 | 54.37 |
N=CN1CC2CC2S1(=O)=O | N=CN1CC2CC2S1(=O)=O | true | CCC1CC2CC2C1(C)C | O=S1(=O)NCC2CC21 | 160.198 | 36.3045 | -0.37263 | 3 | 1 | 18 | 61.23 |
C=C(C#C)C1=CNC(=O)S1 | C#CC(=C)c1c[nH]c(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 151.19 | 42.8067 | 1.0828 | 2 | 1 | 15 | 32.86 |
NC1CNC1C1=CSN=C1 | NC1CNC1c1cnsc1 | false | CC1CCC1C1CCCC1 | c1nscc1C1CCN1 | 155.226 | 40.8331 | 0.1147 | 4 | 2 | 19 | 50.94 |
O=S1(=O)CC2CC3OC2C13 | O=S1(=O)CC2CC3OC2C31 | false | CC1(C)CC2CC3CC2C31 | O=S1(=O)CC2CC3OC2C31 | 160.194 | 34.3428 | -0.4293 | 3 | 0 | 18 | 43.37 |
NC1=C2NCC2=C(S1)C#N | N#Cc1sc(N)c2c1CN2 | false | CCC1CC(C)C2CCC12 | c1scc2c1CN2 | 151.194 | 40.7731 | 1.12748 | 4 | 2 | 15 | 61.84 |
N=C1CCS(=O)(=O)CNN1 | N=C1CCS(=O)(=O)CNN1 | true | CC1CCCC(C)(C)CC1 | N=C1CCS(=O)(=O)CNN1 | 163.202 | 37.2689 | -1.16613 | 4 | 3 | 19 | 82.05 |
C=C1CCNC2=NSN=C12 | C=C1CCNc2nsnc21 | false | CC1CCCC2CCCC12 | C=C1CCNc2nsnc21 | 153.21 | 42.0497 | 1.3669 | 4 | 1 | 17 | 37.81 |
CN(C)C(=O)C1=CC=CS1 | CN(C)C(=O)c1cccs1 | false | CC(C)C(C)C1CCCC1 | c1ccsc1 | 155.222 | 42.3365 | 1.4499 | 2 | 0 | 19 | 20.31 |
NC(=S)NC1(CNC1)C#C | C#CC1(NC(N)=S)CNC1 | false | CCC1(CC(C)C)CCC1 | C1CNC1 | 155.226 | 44.3548 | -1.2052 | 2 | 3 | 19 | 50.08 |
CC12NC(=S)NNC1C2O | CC12NC(=S)NNC1C2O | true | CC1CCC2C(C)C2(C)C1 | S=C1NNC2CC2N1 | 159.214 | 40.2049 | -1.5295 | 3 | 4 | 19 | 56.32 |
CC12CC1COCS2(=O)=O | CC12CC1COCS2(=O)=O | true | CC1(C)CCCC2CC21C | O=S1(=O)COCC2CC21 | 162.21 | 36.2508 | 0.1675 | 3 | 0 | 20 | 43.37 |
CN1CCN(C2CC2)C1=S | CN1CCN(C2CC2)C1=S | true | CC1CCC(C2CC2)C1C | S=C1NCCN1C1CC1 | 156.254 | 44.956 | 0.6811 | 1 | 0 | 22 | 6.48 |
CC=COC1=NC(N)=CS1 | CC=COc1nc(N)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 156.21 | 41.9684 | 1.6377 | 4 | 1 | 18 | 48.14 |
CC(C)N(C(C)C)C(N)=S | CC(C)N(C(N)=S)C(C)C | false | CC(C)C(C(C)C)C(C)C | 160.286 | 48.8964 | 1.3488 | 1 | 1 | 26 | 29.26 | |
OS(=O)(=O)C(CC#C)C=C | C#CCC(C=C)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 160.194 | 38.9836 | 0.4521 | 2 | 1 | 18 | 54.37 | |
CC1CC2=C(O1)C(C)=CS2 | Cc1csc2c1OC(C)C2 | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)CCO2 | 154.234 | 42.85 | 2.37992 | 2 | 0 | 20 | 9.23 |
CON=C1NC=CS1(=O)=O | CON=C1NC=CS1(=O)=O | true | CCCC1CCCC1(C)C | N=C1NC=CS1(=O)=O | 162.17 | 35.6395 | -0.607 | 4 | 1 | 16 | 67.76 |
CNC1=C(Cl)C(C)=CN1C | CNc1c(Cl)c(C)cn1C | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 158.632 | 44.7067 | 2.02862 | 2 | 1 | 21 | 16.96 |
C=NN1C(=S)NC(=C)C1=O | C=NN1C(=O)C(=C)NC1=S | false | CCC1C(C)CC(C)C1C | C=C1NC(=S)NC1=O | 155.182 | 41.2687 | -0.1676 | 3 | 1 | 15 | 44.7 |
CCCCOC1=NSC=C1 | CCCCOc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 157.238 | 42.517 | 2.322 | 3 | 0 | 21 | 22.12 |
CNC1=NC(=CS1)N1CC1 | CNc1nc(N2CC2)cs1 | false | CCC1CCC(C2CC2)C1 | c1nc(N2CC2)cs1 | 155.226 | 43.8737 | 1.0048 | 4 | 1 | 19 | 27.93 |
CC(C)C#CC1=NC=CS1 | CC(C)C#Cc1nccs1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 151.234 | 43.83 | 2.1506 | 2 | 0 | 19 | 12.89 |
O=S1(=O)C2CC3C2NCC13 | O=S1(=O)C2CNC3C2CC31 | false | CC1(C)C2CCC3C2CC31 | O=S1(=O)C2CNC3C2CC31 | 159.21 | 36.3935 | -0.8563 | 3 | 1 | 19 | 46.17 |
O=S1(=O)CCC2CCC2C1 | O=S1(=O)CCC2CCC2C1 | true | CC1(C)CCC2CCC2C1 | O=S1(=O)CCC2CCC2C1 | 160.238 | 39.4848 | 0.8311 | 2 | 0 | 22 | 34.14 |
CC(N)CN1SC=NC1=O | CC(N)Cn1scnc1=O | false | CC(C)CC1CCCC1C | O=c1ncs[nH]1 | 159.214 | 40.0234 | -0.348 | 5 | 1 | 19 | 60.91 |
C=CC1=NC2=C(OCC2)S1 | C=Cc1nc2c(s1)OCC2 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)OCC2 | 153.206 | 41.404 | 1.721 | 3 | 0 | 17 | 22.12 |
CC1(N)COC2=NSC=C12 | CC1(N)COc2nscc21 | false | CC1(C)CCC2CCCC21 | c1snc2c1CCO2 | 156.21 | 39.1484 | 0.7094 | 4 | 1 | 18 | 48.14 |
CCC(C#N)C1=NSC=C1 | CCC(C#N)c1ccsn1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 152.222 | 40.759 | 2.16028 | 3 | 0 | 18 | 36.68 |
C=C1CNCC2=CSC=C12 | C=C1CNCc2cscc21 | false | CC1CCCC2CCCC12 | C=C1CNCc2cscc21 | 151.234 | 45.0597 | 1.8645 | 2 | 1 | 19 | 12.03 |
CC(C)(O)C1=NSC(O)=C1 | CC(C)(O)c1cc(O)sn1 | false | CC1CCC(C(C)(C)C)C1 | c1cnsc1 | 159.21 | 39.0236 | 1.0761 | 4 | 2 | 19 | 53.35 |
ON1CC(C2CN2)S1(=O)=O | O=S1(=O)C(C2CN2)CN1O | false | CC1CC(C2CC2)C1(C)C | O=S1(=O)NCC1C1CN1 | 164.186 | 32.991 | -1.6386 | 4 | 2 | 18 | 79.55 |
C1C2CNC3=C(SN=C3)C12 | c1nsc2c1NCC1CC21 | false | C1CC2CCC3CC3C2C1 | c1nsc2c1NCC1CC21 | 152.222 | 41.4517 | 1.6721 | 3 | 1 | 18 | 24.92 |
CNC(C#N)C1=NC=CS1 | CNC(C#N)c1nccs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 153.21 | 39.5277 | 0.92718 | 4 | 1 | 17 | 48.71 |
CC1C(N)C2CNC(=S)N12 | CC1C(N)C2CNC(=S)N12 | true | CC1CCC2C(C)C(C)C12 | S=C1NCC2CCN12 | 157.242 | 43.6651 | -0.7255 | 2 | 2 | 21 | 41.29 |
CC(=O)C1=C(N)SC=C1Cl | CC(=O)c1c(Cl)csc1N | false | CC(C)C1C(C)CCC1C | c1ccsc1 | 175.64 | 43.7459 | 2.1863 | 3 | 1 | 16 | 43.09 |
COC1CNC(=S)N2CC12 | COC1CNC(=S)N2CC12 | true | CCC1CCC(C)C2CC12 | S=C1NCCC2CN12 | 158.226 | 41.8917 | -0.4263 | 2 | 1 | 20 | 24.27 |
CNC1(C)C=NNS1(=O)=O | CNC1(C)C=NNS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)CC=NN1 | 163.202 | 38.0122 | -1.1592 | 4 | 2 | 19 | 70.56 |
CCC(C)(O)C1=CC=CS1 | CCC(C)(O)c1cccs1 | false | CCC(C)(C)C1CCCC1 | c1ccsc1 | 156.25 | 44.1808 | 2.3656 | 2 | 1 | 22 | 20.23 |
CC=CC1=NN=C(S1)C#N | CC=Cc1nnc(C#N)s1 | false | CCCC1CCC(CC)C1 | c1nncs1 | 151.194 | 39.332 | 1.44288 | 4 | 0 | 15 | 49.57 |
CC1CCC2=C1NC=C2Cl | CC1CCc2c(Cl)c[nH]c21 | false | CC1CCC2C(C)CCC12 | c1cc2c([nH]1)CCC2 | 155.628 | 42.5387 | 2.7178 | 0 | 1 | 20 | 15.79 |
CCCC1=C(N)C(C)=CS1 | CCCc1scc(C)c1N | false | CCCC1CCC(C)C1C | c1ccsc1 | 155.266 | 47.4634 | 2.59122 | 2 | 1 | 23 | 26.02 |
COC1=CC2=NSN=C2C1 | COC1=Cc2nsnc2C1 | false | CCC1CC2CCCC2C1 | C1=Cc2nsnc2C1 | 154.194 | 38.599 | 1.0815 | 4 | 0 | 16 | 35.01 |
O=CC1=CCOCS1(=O)=O | O=CC1=CCOCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)C=CCOC1 | 162.166 | 33.8858 | -0.5283 | 4 | 0 | 16 | 60.44 |
O=C1CC(N1)C1=NSC=C1 | O=C1CC(c2ccsn2)N1 | false | CC1CC(C2CCCC2)C1 | O=C1CC(c2ccsn2)N1 | 154.194 | 37.6147 | 0.7041 | 3 | 1 | 16 | 41.99 |
CC1(C)OCCCS1(=O)=O | CC1(C)OCCCS1(=O)=O | true | CC1(C)CCCCC1(C)C | O=S1(=O)CCCOC1 | 164.226 | 38.4348 | 0.5576 | 3 | 0 | 22 | 43.37 |
CC1(C)CC2=CSC(O)=C12 | CC1(C)Cc2csc(O)c21 | false | CC1CCC2CC(C)(C)C12 | c1scc2c1CC2 | 154.234 | 42.7138 | 2.2874 | 2 | 1 | 20 | 20.23 |
NC1=CC=CN1S(O)(=O)=O | Nc1cccn1S(=O)(=O)O | false | CC1CCCC1C(C)(C)C | c1cc[nH]c1 | 162.17 | 35.791 | -0.2788 | 4 | 2 | 16 | 85.32 |
NS(=O)(=O)C#CCC1CN1 | NS(=O)(=O)C#CCC1CN1 | true | CC(C)(C)CCCC1CC1 | C1CN1 | 160.198 | 37.2909 | -1.4023 | 3 | 2 | 18 | 82.1 |
NC1=C2C=NOCC2=CS1 | Nc1scc2c1C=NOC2 | false | CC1CCC2CCCCC12 | C1=NOCc2cscc21 | 154.194 | 41.1144 | 1.1944 | 4 | 1 | 16 | 47.61 |
CCCC(O)CS(N)(=O)=O | CCCC(O)CS(N)(=O)=O | true | CCCC(C)CC(C)(C)C | 167.23 | 38.889 | -0.5641 | 3 | 2 | 23 | 80.39 | |
CC1=CN2C=CCN=C2S1 | CC1=CN2C=CCN=C2S1 | true | CC1CC2CCCCC2C1 | C1=CN2C=CSC2=NC1 | 152.222 | 44.629 | 1.7798 | 3 | 0 | 18 | 15.6 |
NS(=O)(=O)CCC1CCC1 | NS(=O)(=O)CCC1CCC1 | true | CC(C)(C)CCC1CCC1 | C1CCC1 | 163.242 | 39.9322 | 0.4651 | 2 | 1 | 23 | 60.16 |
CC1CCS(=O)(=O)C1=CN | CC1CCS(=O)(=O)C1=CN | true | CCC1C(C)CCC1(C)C | C=C1CCCS1(=O)=O | 161.226 | 39.8382 | 0.2411 | 3 | 1 | 21 | 60.16 |
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