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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1=CC=C(Cl)C(N)=N1 | CCc1ccc(Cl)c(N)n1 | false | CCC1CCC(C)C(C)C1 | c1ccncc1 | 156.616 | 43.0374 | 1.8796 | 2 | 1 | 19 | 38.91 |
CCCC1=NN=C(CO)S1 | CCCc1nnc(CO)s1 | false | CCCC1CCC(CC)C1 | c1nncs1 | 158.226 | 39.8268 | 0.9829 | 4 | 1 | 20 | 46.01 |
CCN(C(C)=C)S(N)(=O)=O | C=C(C)N(CC)S(N)(=O)=O | false | CCC(C(C)C)C(C)(C)C | 164.23 | 40.3012 | 0.0454 | 2 | 1 | 22 | 63.4 | |
C=C1C(=O)C=CNS1(=O)=O | C=C1C(=O)C=CNS1(=O)=O | true | CC1CCCC(C)(C)C1C | C=C1C(=O)C=CNS1(=O)=O | 159.166 | 35.3425 | -0.4841 | 3 | 1 | 15 | 63.24 |
CC=CN1CC=CNC1=S | CC=CN1CC=CNC1=S | true | CCCC1CCCCC1C | S=C1NC=CCN1 | 154.238 | 46.3937 | 1.2238 | 1 | 1 | 20 | 15.27 |
CCC(N)C1=CC(=N)SN1 | CCC(N)c1cc(=N)s[nH]1 | false | CCC(C)C1CCC(C)C1 | N=c1cc[nH]s1 | 157.242 | 41.7438 | 0.96547 | 3 | 3 | 21 | 65.66 |
O=S1(=O)COCC2(CC2)C1 | O=S1(=O)COCC2(CC2)C1 | true | CC1(C)CCCC2(CC2)C1 | O=S1(=O)COCC2(CC2)C1 | 162.21 | 36.2728 | 0.1691 | 3 | 0 | 20 | 43.37 |
ClC1=CNC2=C1SC=C2Cl | Clc1csc2c(Cl)c[nH]c12 | false | CC1CCC2C(C)CCC12 | c1cc2sccc2[nH]1 | 192.07 | 46.1957 | 3.5362 | 1 | 1 | 13 | 15.79 |
C=C1CNC(=O)NC(=S)N1 | C=C1CNC(=O)NC(=S)N1 | true | CC1CCC(C)CC(C)C1 | C=C1CNC(=O)NC(=S)N1 | 157.198 | 41.4081 | -0.3126 | 2 | 3 | 17 | 53.16 |
NCC1CCC1S(O)(=O)=O | NCC1CCC1S(=O)(=O)O | false | CCC1CCC1C(C)(C)C | C1CCC1 | 165.214 | 37.115 | -0.3885 | 3 | 2 | 21 | 80.39 |
CN(C)CC1=CC(N)=CS1 | CN(C)Cc1cc(N)cs1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 156.254 | 46.1224 | 1.3919 | 3 | 1 | 22 | 29.26 |
CC(CS(C)(=O)=O)OC=C | C=COC(C)CS(C)(=O)=O | false | CCCC(C)CC(C)(C)C | 164.226 | 40.4548 | 0.5796 | 3 | 0 | 22 | 43.37 | |
C=C1C=NC(=N)OS1(=O)=O | C=C1C=NC(=N)OS1(=O)=O | true | CC1CCC(C)C(C)(C)C1 | C=C1C=NC(=N)OS1(=O)=O | 160.154 | 35.3635 | -0.13433 | 4 | 1 | 14 | 79.58 |
O=S1(=O)NC2=CN=NC2=C1 | O=S1(=O)C=C2N=NC=C2N1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)C=C2N=NC=C2N1 | 157.154 | 33.0775 | 0.068 | 4 | 1 | 13 | 70.89 |
CCNC1=C(N)C=C(C)S1 | CCNc1sc(C)cc1N | false | CCCC1CC(C)CC1C | c1ccsc1 | 156.254 | 47.6321 | 2.07052 | 3 | 2 | 22 | 38.05 |
O=C1NN=C(S1)C1CNC1 | O=c1[nH]nc(C2CNC2)s1 | false | CC1CCC(C2CCC2)C1 | O=c1[nH]nc(C2CNC2)s1 | 157.198 | 38.3454 | -0.4818 | 4 | 2 | 17 | 57.78 |
CNC1=CSC=C1C(N)=N | CNc1cscc1C(=N)N | false | CCC1CCCC1C(C)C | c1ccsc1 | 155.226 | 44.8818 | 1.07387 | 3 | 3 | 19 | 61.9 |
NCC1CON(C1)C(N)=S | NCC1CON(C(N)=S)C1 | false | CCC1CCC(C(C)C)C1 | C1CNOC1 | 161.23 | 41.9878 | -0.9479 | 3 | 2 | 21 | 64.51 |
O=S1(=O)C2OC3CC1OC23 | O=S1(=O)C2CC3OC1C3O2 | false | CC1(C)C2CC3CC1C3C2 | O=S1(=O)C2CC3OC1C3O2 | 162.166 | 30.8588 | -0.7453 | 4 | 0 | 16 | 52.6 |
ClC1=C(NN=C1C#N)C=C | C=Cc1[nH]nc(C#N)c1Cl | false | CCC1CCC(CC)C1C | c1cn[nH]c1 | 153.572 | 38.4037 | 1.57778 | 2 | 1 | 14 | 52.47 |
CC(C)C(C#N)S(C)(=O)=O | CC(C)C(C#N)S(C)(=O)=O | true | CCC(C(C)C)C(C)(C)C | 161.226 | 39.0828 | 0.57918 | 3 | 0 | 21 | 57.93 | |
CC(C=C)S(=O)(=O)CCO | C=CC(C)S(=O)(=O)CCO | false | CCCC(C)(C)C(C)CC | 164.226 | 40.5316 | -0.032 | 3 | 1 | 22 | 54.37 | |
CCCC1=C(N)C(O)=CS1 | CCCc1scc(O)c1N | false | CCCC1CCC(C)C1C | c1ccsc1 | 157.238 | 44.3912 | 1.9884 | 3 | 2 | 21 | 46.25 |
NCC=CC1=C(Cl)C=CS1 | NCC=Cc1sccc1Cl | false | CCCCC1CCCC1C | c1ccsc1 | 173.668 | 47.4174 | 2.3734 | 2 | 1 | 18 | 26.02 |
C1NC2C1NC1=NSC=C21 | c1snc2c1C1NCC1N2 | false | C1CC2CC3CCC3C2C1 | c1snc2c1C1NCC1N2 | 153.21 | 40.2684 | 0.5815 | 4 | 2 | 17 | 36.95 |
OC1=C(SN=C1)C=CC=C | C=CC=Cc1sncc1O | false | CCCCC1CCCC1C | c1cnsc1 | 153.206 | 43.0098 | 2.0479 | 3 | 1 | 17 | 33.12 |
OC1=C(C=C)N=C(S1)C#C | C#Cc1nc(C=C)c(O)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 151.19 | 41.8048 | 1.473 | 3 | 1 | 15 | 33.12 |
CC1=C(O)C2=C(OC=N2)S1 | Cc1sc2ocnc2c1O | false | CC1CC2CCCC2C1C | c1nc2ccsc2o1 | 155.178 | 38.2878 | 1.90332 | 4 | 1 | 15 | 46.26 |
NCC(C=C)C1=CN=NS1 | C=CC(CN)c1cnns1 | false | CCC(CC)C1CCCC1 | c1csnn1 | 155.226 | 41.9014 | 0.7664 | 4 | 1 | 19 | 51.8 |
CC(=O)C1CNCS1(=O)=O | CC(=O)C1CNCS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)CCNC1 | 163.198 | 36.2585 | -1.0805 | 4 | 1 | 19 | 63.24 |
CC(=O)C(O)C1=NSC=C1 | CC(=O)C(O)c1ccsn1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 157.194 | 37.7548 | 0.7655 | 4 | 1 | 17 | 50.19 |
CC1=NS(=O)(=O)C(CO)=C1 | CC1=NS(=O)(=O)C(CO)=C1 | true | CCC1CC(C)CC1(C)C | O=S1(=O)C=CC=N1 | 161.182 | 37.1976 | -0.3331 | 3 | 1 | 17 | 66.73 |
CC(CN)C1CNC(=S)N1 | CC(CN)C1CNC(=S)N1 | true | CCC(C)C1CCC(C)C1 | S=C1NCCN1 | 159.258 | 45.7428 | -0.5725 | 2 | 3 | 23 | 50.08 |
CNC(=S)NCCON=C | C=NOCCNC(=S)NC | false | CCCCCCC(C)CC | 161.23 | 45.1614 | -0.2875 | 3 | 2 | 21 | 45.65 | |
NC(C=C)C1=NC(O)=CS1 | C=CC(N)c1nc(O)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 156.21 | 40.9042 | 1.0345 | 4 | 2 | 18 | 59.14 |
CC1COCC2=CSC=C12 | CC1COCc2cscc21 | false | CC1CCCC2CCCC12 | c1scc2c1CCOC2 | 154.234 | 42.39 | 2.3818 | 2 | 0 | 20 | 9.23 |
CCC1=NC2=C(CCO2)S1 | CCc1nc2c(s1)CCO2 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)CCO2 | 155.222 | 40.691 | 1.6404 | 3 | 0 | 19 | 22.12 |
O=C1CC2(CC2)NC(=S)N1 | O=C1CC2(CC2)NC(=S)N1 | true | CC1CC(C)CC2(CC2)C1 | O=C1CC2(CC2)NC(=S)N1 | 156.21 | 40.4584 | -0.0866 | 2 | 2 | 18 | 41.13 |
CC(C)C1=C(N)C(Cl)=CS1 | CC(C)c1scc(Cl)c1N | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 175.684 | 47.8304 | 3.1071 | 2 | 1 | 20 | 26.02 |
CC1(N)CC(C1)S(O)(=O)=O | CC1(N)CC(S(=O)(=O)O)C1 | false | CC1(C)CC(C(C)(C)C)C1 | C1CCC1 | 165.214 | 37.163 | -0.246 | 3 | 2 | 21 | 80.39 |
CC1OC=CN(C)S1(=O)=O | CC1OC=CN(C)S1(=O)=O | true | CC1CCCC(C)C1(C)C | O=S1(=O)COC=CN1 | 163.198 | 36.3698 | 0.0954 | 3 | 0 | 19 | 46.61 |
CON=CN=C1NC=CS1 | CON=CN=c1[nH]ccs1 | false | CCCCCC1CCCC1 | N=c1[nH]ccs1 | 157.198 | 39.7337 | 0.5666 | 3 | 1 | 17 | 49.74 |
CC1=NC2=C(N)SC=C2N1 | Cc1nc2c(N)scc2[nH]1 | false | CC1CC2CCC(C)C2C1 | c1nc2cscc2[nH]1 | 153.21 | 43.1201 | 1.51502 | 3 | 2 | 17 | 54.7 |
OC(CC=C)C1=NSN=C1 | C=CCC(O)c1cnsn1 | false | CCCC(C)C1CCCC1 | c1cnsn1 | 156.21 | 39.6828 | 1.1476 | 4 | 1 | 18 | 46.01 |
CC(=O)CC1=C(N)N=NS1 | CC(=O)Cc1snnc1N | false | CC(C)CC1CCCC1C | c1csnn1 | 157.198 | 38.7064 | 0.2518 | 5 | 1 | 17 | 68.87 |
CC1CNC2=CSC=C2C1 | CC1CNc2cscc2C1 | false | CC1CCC2CCCC2C1 | c1scc2c1CCCN2 | 153.25 | 45.6767 | 2.3522 | 2 | 1 | 21 | 12.03 |
C=CNC(=O)C1=NN=CS1 | C=CNC(=O)c1nncs1 | false | CCCC(C)C1CCCC1 | c1nncs1 | 155.182 | 37.5722 | 0.4114 | 4 | 1 | 15 | 54.88 |
CC1ON(C=C1)S(N)(=O)=O | CC1C=CN(S(N)(=O)=O)O1 | false | CC1CCC(C(C)(C)C)C1 | C1=CNOC1 | 164.186 | 34.6332 | -0.6607 | 3 | 1 | 18 | 72.63 |
NC(=O)C(C=C)S(N)(=O)=O | C=CC(C(N)=O)S(N)(=O)=O | false | CCC(C(C)C)C(C)(C)C | 164.186 | 36.2866 | -1.6852 | 3 | 2 | 18 | 103.25 | |
CNNC(=S)N1CC1C#N | CNNC(=S)N1CC1C#N | true | CCCC(C)C1CC1CC | C1CN1 | 156.214 | 40.9004 | -0.79692 | 3 | 2 | 18 | 50.86 |
CC(=O)C1=C(C=O)C=NS1 | CC(=O)c1sncc1C=O | false | CCC1CCCC1C(C)C | c1cnsc1 | 155.178 | 37.506 | 1.1582 | 4 | 0 | 15 | 47.03 |
CC1=CNSC1=NCCO | Cc1c[nH]sc1=NCCO | false | CCCCC1CCCC1C | N=c1cc[nH]s1 | 158.226 | 40.9225 | 0.27762 | 3 | 2 | 20 | 48.38 |
ClC1=COC(=O)C=C1C=C | C=Cc1cc(=O)occ1Cl | false | CCC1CC(C)CCC1C | O=c1cccco1 | 156.568 | 40.079 | 1.9362 | 2 | 0 | 15 | 30.21 |
COCC(C#C)S(O)(=O)=O | C#CC(COC)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 164.182 | 36.0456 | -0.4776 | 3 | 1 | 18 | 63.6 | |
CC1(C#C)C2CNC(=S)N12 | C#CC1(C)C2CNC(=S)N21 | false | CCC1(C)C2CCC(C)C21 | S=C1NCC2CN12 | 152.222 | 43.4657 | -0.0494 | 1 | 1 | 18 | 15.04 |
CCC1=CC(SN1O)=NN | CCc1cc(=NN)sn1O | false | CCC1CC(C)C(CC)C1 | N=c1cc[nH]s1 | 159.214 | 38.6219 | 0.1237 | 5 | 2 | 19 | 63.54 |
NC1=CC2=C(NC3CC23)S1 | Nc1cc2c(s1)NC1CC21 | false | CC1CC2CC3CC3C2C1 | c1cc2c(s1)NC1CC21 | 152.222 | 43.5001 | 1.6117 | 3 | 2 | 18 | 38.05 |
CCC1=CC(=NC)N(O)S1 | CCc1cc(=NC)n(O)s1 | false | CCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 158.226 | 40.3585 | 0.8798 | 4 | 1 | 20 | 37.52 |
O=CC1CC2CN2S1(=O)=O | O=CC1CC2CN2S1(=O)=O | true | CCC1CC2CC2C1(C)C | O=S1(=O)CCC2CN21 | 161.182 | 33.8828 | -1.0284 | 3 | 0 | 17 | 54.22 |
CC1=CC(=O)NC(=S)NN1 | CC1=CC(=O)NC(=S)NN1 | true | CC1CCC(C)CC(C)C1 | O=C1C=CNNC(=S)N1 | 157.198 | 40.7691 | -0.6009 | 3 | 3 | 17 | 53.16 |
CCCN(C=C)C(=S)NO | C=CN(CCC)C(=S)NO | false | CCCC(CC)C(C)CC | 160.242 | 44.7142 | 1.1056 | 2 | 2 | 22 | 35.5 | |
CC=CCNC1=NC=NS1 | CC=CCNc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 155.226 | 43.2127 | 1.5261 | 4 | 1 | 19 | 37.81 |
NCC1=C(SC=N1)C1CC1 | NCc1ncsc1C1CC1 | false | CCC1CCCC1C1CC1 | c1ncc(C2CC2)s1 | 154.238 | 41.9804 | 1.4792 | 3 | 1 | 20 | 38.91 |
CC1=CNC2=C1SC(=N)N2 | Cc1c[nH]c2[nH]c(=N)sc12 | false | CC1CC2CCC(C)C2C1 | N=c1[nH]c2[nH]ccc2s1 | 153.21 | 41.1181 | 1.34539 | 2 | 3 | 17 | 55.43 |
NC1=C(O)C(N)=C(S1)C=C | C=Cc1sc(N)c(O)c1N | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 156.21 | 44.8996 | 1.2611 | 4 | 3 | 18 | 72.27 |
CC1=NC(CC=NN)=CS1 | Cc1nc(CC=NN)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 155.226 | 43.2344 | 0.93852 | 4 | 1 | 19 | 51.27 |
CN1OCCCNS1(=O)=O | CN1OCCCNS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)NCCCON1 | 166.202 | 35.2545 | -0.9121 | 3 | 1 | 20 | 58.64 |
ClC1=CON=C(C=C)C1=O | C=Cc1nocc(Cl)c1=O | false | CCC1CCCC(C)C1C | O=c1cconc1 | 157.556 | 37.874 | 1.3312 | 3 | 0 | 14 | 43.1 |
CC(O)CC1=CC(N)=NS1 | CC(O)Cc1cc(N)ns1 | false | CC(C)CC1CCC(C)C1 | c1cnsc1 | 158.226 | 41.9112 | 0.6486 | 4 | 2 | 20 | 59.14 |
CCC1=C(NC)SC(N)=N1 | CCc1nc(N)sc1NC | false | CCC1CC(C)CC1CC | c1cscn1 | 157.242 | 45.4511 | 1.3294 | 4 | 2 | 21 | 50.94 |
CNN1SC=C(Cl)C1=NC | CN=c1c(Cl)csn1NC | false | CCC1CCC(C)C1CC | N=c1ccs[nH]1 | 177.66 | 44.0907 | 0.9068 | 4 | 1 | 18 | 29.32 |
CC1=CN(SC1=O)C=NN | Cc1cn(C=NN)sc1=O | false | CCCC1CC(C)C(C)C1 | O=c1cc[nH]s1 | 157.198 | 41.3934 | -0.03168 | 5 | 1 | 17 | 60.38 |
CC1=C(Cl)C(O)=C(O1)C=C | C=Cc1oc(C)c(Cl)c1O | false | CCC1CC(C)C(C)C1C | c1ccoc1 | 158.584 | 40.2108 | 2.59002 | 2 | 1 | 17 | 33.37 |
CC1=C(SC=N1)C=CC#N | Cc1ncsc1C=CC#N | false | CCCCC1CCCC1C | c1cscn1 | 150.206 | 41.498 | 1.9883 | 3 | 0 | 16 | 36.68 |
OCC1=NNS(=O)(=O)CC1 | O=S1(=O)CCC(CO)=NN1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)CCC=NN1 | 164.186 | 36.0603 | -1.3422 | 4 | 2 | 18 | 78.76 |
NCCCCCS(N)(=O)=O | NCCCCCS(N)(=O)=O | true | CCCCCCC(C)(C)C | 166.246 | 40.8796 | -0.5961 | 3 | 2 | 24 | 86.18 | |
CC1=C(Cl)C=CC=C1C=O | Cc1c(Cl)cccc1C=O | false | CCC1CCCC(C)C1C | c1ccccc1 | 154.596 | 41.5765 | 2.46092 | 1 | 0 | 17 | 17.07 |
CNN(CCC=C)C(N)=S | C=CCCN(NC)C(N)=S | false | CCCCC(CC)C(C)C | 159.258 | 47.3651 | 0.2425 | 2 | 2 | 23 | 41.29 | |
CNS(=O)(=O)N1CC=CC1 | CNS(=O)(=O)N1CC=CC1 | true | CCC(C)(C)C1CCCC1 | C1=CCNC1 | 162.214 | 38.6925 | -0.6776 | 2 | 1 | 20 | 49.41 |
CC1=NC2=C(S1)C=CN2O | Cc1nc2c(ccn2O)s1 | false | CC1CC2CCC(C)C2C1 | c1cc2scnc2[nH]1 | 154.194 | 39.5315 | 1.64352 | 4 | 1 | 16 | 38.05 |
CNCC1(CC1)NC(N)=S | CNCC1(NC(N)=S)CC1 | false | CCCC1(CC(C)C)CC1 | C1CC1 | 159.258 | 45.8128 | -0.4284 | 2 | 3 | 23 | 50.08 |
CN(C)C1=C(N)SC(C)=N1 | Cc1nc(N(C)C)c(N)s1 | false | CC1CC(C)C(C(C)C)C1 | c1cscn1 | 157.242 | 45.5904 | 1.09972 | 4 | 1 | 21 | 42.15 |
CON=C1SN(C)C(C)=N1 | CON=c1nc(C)n(C)s1 | false | CCCC1CC(C)C(C)C1 | N=c1nc[nH]s1 | 159.214 | 38.394 | 0.25212 | 5 | 0 | 19 | 39.41 |
ON=C1CCS(=O)(=O)CN1 | O=S1(=O)CCC(=NO)NC1 | false | CCC1CCC(C)(C)CC1 | N=C1CCS(=O)(=O)CN1 | 164.186 | 35.628 | -0.8603 | 4 | 2 | 18 | 78.76 |
C#CCC=CC1=CC=CS1 | C#CCC=Cc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 148.23 | 46.803 | 2.7846 | 1 | 0 | 18 | 0 |
CC(=O)C1CC1S(O)(=O)=O | CC(=O)C1CC1S(=O)(=O)O | false | CC(C)C1CC1C(C)(C)C | C1CC1 | 164.182 | 34.1246 | -0.1483 | 3 | 1 | 18 | 71.44 |
CCC1CC(C)S(=O)(=O)C1 | CCC1CC(C)S(=O)(=O)C1 | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCCC1 | 162.254 | 41.6468 | 1.2196 | 2 | 0 | 24 | 34.14 |
CC1C2CCC1S(=O)(=O)O2 | CC1C2CCC1S(=O)(=O)O2 | true | CC1C2CCC1C(C)(C)C2 | O=S1(=O)OC2CCC1C2 | 162.21 | 35.9788 | 0.5135 | 3 | 0 | 20 | 43.37 |
CC1(O)CC1NC(=S)NN | CC1(O)CC1NC(=S)NN | true | CCC(C)CC1CC1(C)C | C1CC1 | 161.23 | 42.0856 | -1.1525 | 3 | 4 | 21 | 70.31 |
NNS(=O)(=O)C#CC1CC1 | NNS(=O)(=O)C#CC1CC1 | true | CCC(C)(C)CCC1CC1 | C1CC1 | 160.198 | 36.7429 | -0.8496 | 3 | 2 | 18 | 72.19 |
COCS(=O)(=O)NCCN | COCS(=O)(=O)NCCN | true | CCCCC(C)(C)CCC | 168.218 | 37.8529 | -1.5316 | 4 | 2 | 22 | 81.42 | |
CCN1C(C)C(C)NC1=S | CCN1C(=S)NC(C)C1C | false | CCC1C(C)CC(C)C1C | S=C1NCCN1 | 158.27 | 47.0377 | 0.9734 | 1 | 1 | 24 | 15.27 |
OCC1=C(O)C(=NS1)C#C | C#Cc1nsc(CO)c1O | false | CCC1CCC(CC)C1C | c1cnsc1 | 155.178 | 37.6366 | 0.3223 | 4 | 2 | 15 | 53.35 |
OCC1(CNS1(=O)=O)C#C | C#CC1(CO)CNS1(=O)=O | false | CCC1(CC)CCC1(C)C | O=S1(=O)CCN1 | 161.182 | 35.5723 | -1.7163 | 3 | 2 | 17 | 66.4 |
CCC1=NSC(C#C)=C1N | C#Cc1snc(CC)c1N | false | CCC1CCC(CC)C1C | c1cnsc1 | 152.222 | 43.8394 | 1.269 | 3 | 1 | 18 | 38.91 |
CC1(C=O)C=NNS1(=O)=O | CC1(C=O)C=NNS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)CC=NN1 | 162.17 | 35.0165 | -1.1372 | 4 | 1 | 16 | 75.6 |
CC1OS(=O)(=O)C(=C)C=C1 | C=C1C=CC(C)OS1(=O)=O | false | CC1CCC(C)C(C)(C)C1 | C=C1C=CCOS1(=O)=O | 160.194 | 37.7468 | 0.8048 | 3 | 0 | 18 | 43.37 |
NC(CCC=C)S(O)(=O)=O | C=CCCC(N)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 165.214 | 38.955 | 0.1252 | 3 | 2 | 21 | 80.39 | |
NCC1=NSC2=C1CC=C2 | NCc1nsc2c1CC=C2 | false | CCC1CCC2CCCC12 | C1=Cc2sncc2C1 | 152.222 | 42.7434 | 1.1711 | 3 | 1 | 18 | 38.91 |
CC1=CSC2=NNC(=O)N12 | Cc1csc2n[nH]c(=O)n12 | false | CC1CCC2CCC(C)C12 | O=c1[nH]nc2sccn12 | 155.182 | 38.4267 | 0.39252 | 4 | 1 | 15 | 50.16 |
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