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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN(C)C1=C(N)SC(C)=C1 | Cc1cc(N(C)C)c(N)s1 | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 156.254 | 47.7954 | 1.70472 | 3 | 1 | 22 | 29.26 |
C=C1COC(=C)S(=O)(=O)O1 | C=C1COC(=C)S(=O)(=O)O1 | true | CC1CCC(C)C(C)(C)C1 | C=C1COC(=C)S(=O)(=O)O1 | 162.166 | 34.2368 | 0.3479 | 4 | 0 | 16 | 52.6 |
CC(C(=C)C=C)S(C)(=O)=O | C=CC(=C)C(C)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 160.238 | 43.6428 | 1.1617 | 2 | 0 | 22 | 34.14 | |
C=NN1CC1C1=NC=CS1 | C=NN1CC1c1nccs1 | false | CCC1CC1C1CCCC1 | c1csc(C2CN2)n1 | 153.21 | 41.11 | 1.1154 | 4 | 0 | 17 | 28.26 |
CC(C)N=C(C)NC(N)=S | CC(=NC(C)C)NC(N)=S | false | CC(C)CC(C)CC(C)C | 159.258 | 48.1661 | 0.6464 | 2 | 2 | 23 | 50.41 | |
OC1C=NNS(=O)(=O)C1=C | C=C1C(O)C=NNS1(=O)=O | false | CC1CCCC(C)(C)C1C | C=C1CC=NNS1(=O)=O | 162.17 | 35.6943 | -1.2202 | 4 | 2 | 16 | 78.76 |
CCCC=C(C)S(O)(=O)=O | CCCC=C(C)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 164.226 | 40.2136 | 1.5781 | 2 | 1 | 22 | 54.37 | |
NC(=O)C1=CSC=C1C=O | NC(=O)c1cscc1C=O | false | CCC1CCCC1C(C)C | c1ccsc1 | 155.178 | 38.2244 | 0.6595 | 3 | 1 | 15 | 60.16 |
COC1=CS(=O)(=O)C2NC12 | COC1=CS(=O)(=O)C2NC12 | true | CCC1CC(C)(C)C2CC12 | O=S1(=O)C=CC2NC21 | 161.182 | 34.7235 | -0.7995 | 4 | 1 | 17 | 65.31 |
CNN=C1NCCS1(=O)=O | CNN=C1NCCS1(=O)=O | true | CCCC1CCCC1(C)C | N=C1NCCS1(=O)=O | 163.202 | 38.2842 | -1.5052 | 4 | 2 | 19 | 70.56 |
CC(C)NCCS(N)(=O)=O | CC(C)NCCS(N)(=O)=O | true | CC(C)CCCC(C)(C)C | 166.246 | 41.1129 | -0.7271 | 3 | 2 | 24 | 72.19 | |
CC1CNC(CO)S1(=O)=O | CC1CNC(CO)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CCNC1 | 165.214 | 37.2583 | -1.2887 | 4 | 2 | 21 | 66.4 |
COC1=CSC(OC=C)=N1 | C=COc1nc(OC)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 157.194 | 39.491 | 1.674 | 4 | 0 | 17 | 31.35 |
CCC1=NC(SN1C)=NC | CCc1nc(=NC)sn1C | false | CCC1CC(C)C(CC)C1 | N=c1nc[nH]s1 | 157.242 | 41.95 | 0.5745 | 4 | 0 | 21 | 30.18 |
O=CC1NCCNS1(=O)=O | O=CC1NCCNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CNCCN1 | 164.186 | 34.7772 | -1.966 | 4 | 2 | 18 | 75.27 |
CC(C)C1=NC=CC=C1Cl | CC(C)c1ncccc1Cl | false | CC(C)C1CCCCC1C | c1ccncc1 | 155.628 | 43.336 | 2.8584 | 1 | 0 | 20 | 12.89 |
CN1CC2=CSC=C2C1=O | CN1Cc2cscc2C1=O | false | CC1CC2CCCC2C1C | O=C1NCc2cscc21 | 153.206 | 40.1165 | 1.3337 | 2 | 0 | 17 | 20.31 |
CCOCC1=CC=C(C)S1 | CCOCc1ccc(C)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 156.25 | 44.386 | 2.59302 | 2 | 0 | 22 | 9.23 |
CN(C(N)=S)C(=C)CCN | C=C(CCN)N(C)C(N)=S | false | CCCC(C)C(C)C(C)C | 159.258 | 47.3598 | 0.0243 | 2 | 2 | 23 | 55.28 | |
O=CC1=C(SC=C1)C1CN1 | O=Cc1ccsc1C1CN1 | false | CCC1CCCC1C1CC1 | c1csc(C2CN2)c1 | 153.206 | 40.4502 | 1.2049 | 3 | 1 | 17 | 39.01 |
CC(C)C1=NSN=C1C#N | CC(C)c1nsnc1C#N | false | CCC1CCCC1C(C)C | c1cnsn1 | 153.21 | 38.713 | 1.53318 | 4 | 0 | 17 | 49.57 |
COCC1=CSC(C=O)=C1 | COCc1csc(C=O)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 156.206 | 40.4195 | 1.707 | 3 | 0 | 18 | 26.3 |
NC1=NN=CC(=O)C(Cl)=C1 | Nc1cc(Cl)c(=O)cnn1 | false | CC1CCCC(C)C(C)C1 | O=c1cccnnc1 | 157.56 | 37.7244 | 0.0724 | 4 | 1 | 14 | 68.87 |
C1N=CNOC2=C1SN=C2 | C1=NCc2sncc2ON1 | false | C1CCC2CCCC2CC1 | C1=NCc2sncc2ON1 | 155.182 | 38.0737 | 0.5684 | 5 | 1 | 15 | 46.51 |
CCCC1=NC(C=C)=CS1 | C=Cc1csc(CCC)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 153.25 | 46.2 | 2.7386 | 2 | 0 | 21 | 12.89 |
C=C1C(=O)OC2=C1C=CS2 | C=C1C(=O)Oc2sccc21 | false | CC1CC2CCCC2C1C | C=C1C(=O)Oc2sccc21 | 152.174 | 38.988 | 1.6803 | 3 | 0 | 14 | 26.3 |
N=C1SNC2=C1CN1CC21 | N=c1s[nH]c2c1CN1CC21 | false | CC1CCC2C1CC1CC12 | N=c1s[nH]c2c1CN1CC21 | 153.21 | 37.6754 | 0.42597 | 3 | 2 | 17 | 42.65 |
C=CCC1=NSC=C1C=O | C=CCc1nscc1C=O | false | CCCC1CCCC1CC | c1cnsc1 | 153.206 | 41.4025 | 1.6841 | 3 | 0 | 17 | 29.96 |
ON1CC=CC=NNC1=S | ON1CC=CC=NNC1=S | true | CC1CCCCCCC1C | S=C1NCC=CC=NN1 | 157.198 | 41.8582 | 0.1077 | 3 | 2 | 17 | 47.86 |
NC1=CN2C(=O)CN=C2S1 | NC1=CN2C(=O)CN=C2S1 | true | CC1CC2CCC(C)C2C1 | O=C1CN=C2SC=CN12 | 155.182 | 39.0094 | -0.311 | 4 | 1 | 15 | 58.69 |
C=C(CC#N)C1=CSN=C1 | C=C(CC#N)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 150.206 | 41.378 | 2.06998 | 3 | 0 | 16 | 36.68 |
CC1CC11CNC(=S)NN1 | CC1CC12CNC(=S)NN2 | false | CC1CCC2(CC1)CC2C | S=C1NCC2(CC2)NN1 | 157.242 | 43.3841 | -0.2527 | 2 | 3 | 21 | 36.09 |
CON=CCC1=NC=NS1 | CON=CCc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 157.198 | 39.114 | 0.7128 | 5 | 0 | 17 | 47.37 |
NCC(=C)C1=NC(O)=CS1 | C=C(CN)c1nc(O)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 156.21 | 41.8672 | 0.8206 | 4 | 2 | 18 | 59.14 |
C1CC=C(O1)C1=CSN=C1 | C1=C(c2cnsc2)OCC1 | false | C1CCC(C2CCCC2)C1 | C1=C(c2cnsc2)OCC1 | 153.206 | 40.66 | 1.9043 | 3 | 0 | 17 | 22.12 |
CCN1C(C)C2=NSN=C12 | CCN1c2nsnc2C1C | false | CCC1C(C)C2CCCC12 | C1Nc2nsnc21 | 155.226 | 41.344 | 1.439 | 4 | 0 | 19 | 29.02 |
CNCC(CN)S(O)(=O)=O | CNCC(CN)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 168.218 | 38.3177 | -1.5791 | 4 | 3 | 22 | 92.42 | |
NC1=NC2=C(S1)C(=O)CC2 | Nc1nc2c(s1)C(=O)CC2 | false | CC1CC2CCC(C)C2C1 | O=C1CCc2ncsc21 | 154.194 | 39.1779 | 0.8542 | 4 | 1 | 16 | 55.98 |
CN1C2C1C1CC2S1(=O)=O | CN1C2C1C1CC2S1(=O)=O | true | CC1C2C1C1CC2C1(C)C | O=S1(=O)C2CC1C1NC12 | 159.21 | 36.4518 | -0.7617 | 3 | 0 | 19 | 37.15 |
CC1=C2N(O)C=CC2=NS1 | Cc1snc2ccn(O)c12 | false | CC1CCC2CCC(C)C12 | c1cc2nscc2[nH]1 | 154.194 | 39.5315 | 1.64352 | 4 | 1 | 16 | 38.05 |
CN1CCN(C)S(=O)(=O)C1 | CN1CCN(C)S(=O)(=O)C1 | true | CC1CCC(C)C(C)(C)C1 | O=S1(=O)CNCCN1 | 164.23 | 39.0468 | -0.8491 | 3 | 0 | 22 | 40.62 |
CC1(C)CC=CS(=O)(=O)C1 | CC1(C)CC=CS(=O)(=O)C1 | true | CC1(C)CCCC(C)(C)C1 | O=S1(=O)C=CCCC1 | 160.238 | 41.3248 | 1.3448 | 2 | 0 | 22 | 34.14 |
CN(N)C(=S)N(C)CC#C | C#CCN(C)C(=S)N(C)N | false | CCCC(C)C(C)C(C)C | 157.242 | 46.0114 | -0.3582 | 2 | 1 | 21 | 32.5 | |
CCOC1=CSC(CO)=N1 | CCOc1csc(CO)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 159.21 | 39.2058 | 1.0341 | 4 | 1 | 19 | 42.35 |
CN1CC(=C)CN(C)C1=S | C=C1CN(C)C(=S)N(C)C1 | false | CC1CC(C)C(C)C(C)C1 | C=C1CNC(=S)NC1 | 156.254 | 46.998 | 0.7047 | 1 | 0 | 22 | 6.48 |
CC1CN=CNC(=S)N1O | CC1CN=CNC(=S)N1O | true | CC1CCCCC(C)C1C | S=C1NC=NCCN1 | 159.214 | 42.1802 | -0.0175 | 3 | 2 | 19 | 47.86 |
CC1=CS(=O)(=O)C2(CC2)C1 | CC1=CS(=O)(=O)C2(CC2)C1 | true | CC1CC(C)(C)C2(CC2)C1 | O=S1(=O)C=CCC12CC2 | 158.222 | 39.2588 | 1.2413 | 2 | 0 | 20 | 34.14 |
O=S1(=O)OCC2CC=NN12 | O=S1(=O)OCC2CC=NN21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)OCC2CC=NN21 | 162.17 | 33.6078 | -0.6785 | 4 | 0 | 16 | 58.97 |
NC1=C(O)SC=C1CC#N | N#CCc1csc(O)c1N | false | CCCC1CCC(C)C1C | c1ccsc1 | 154.194 | 39.7132 | 1.10198 | 4 | 2 | 16 | 70.04 |
NC1=C2C(O)=CSC2=CS1 | Nc1scc2scc(O)c12 | false | CC1CCC2CCC(C)C12 | c1cc2cscc2s1 | 171.246 | 45.7792 | 2.2506 | 4 | 2 | 15 | 46.25 |
N=C1NS(=O)(=O)C=CCO1 | N=C1NS(=O)(=O)C=CCO1 | true | CC1CCCCC(C)(C)C1 | N=C1NS(=O)(=O)C=CCO1 | 162.17 | 34.8742 | -0.61553 | 4 | 2 | 16 | 79.25 |
CC(C(=C)C#C)S(O)(=O)=O | C#CC(=C)C(C)S(=O)(=O)O | false | CCC(C)C(C)C(C)(C)C | 160.194 | 38.9836 | 0.4521 | 2 | 1 | 18 | 54.37 | |
CCNC(C#C)S(N)(=O)=O | C#CC(NCC)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 162.214 | 39.4049 | -1.1563 | 3 | 2 | 20 | 72.19 | |
CC(N)CN1C=CSC1=N | CC(N)Cn1ccsc1=N | false | CC(C)CC1CCCC1C | N=c1[nH]ccs1 | 157.242 | 41.8131 | 0.37627 | 4 | 2 | 21 | 54.8 |
NC1=NC(=CC=C1Cl)C#N | N#Cc1ccc(Cl)c(N)n1 | false | CCC1CCC(C)C(C)C1 | c1ccncc1 | 153.572 | 38.3744 | 1.18888 | 3 | 1 | 14 | 62.7 |
OC(C1CC1)S(=O)(=O)C#N | N#CS(=O)(=O)C(O)C1CC1 | false | CCC(C)(C)C(C)C1CC1 | C1CC1 | 161.182 | 33.2636 | -0.38932 | 4 | 1 | 17 | 78.16 |
COC1=C(C)C(N)=C(N)S1 | COc1sc(N)c(N)c1C | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 158.226 | 44.4328 | 1.22952 | 4 | 2 | 20 | 61.27 |
CS(=O)(=O)C=CCNN=C | C=NNCC=CS(C)(=O)=O | false | CCCCCCC(C)(C)C | 162.214 | 41.5355 | -0.2501 | 4 | 1 | 20 | 58.53 | |
CC1(C)ONC(=S)NC1=N | CC1(C)ONC(=S)NC1=N | true | CC1CCC(C)(C)C(C)C1 | N=C1CONC(=S)N1 | 159.214 | 41.7601 | 0.15157 | 3 | 3 | 19 | 57.14 |
CNS(=O)(=O)CC(C)(C)N | CNS(=O)(=O)CC(C)(C)N | true | CCC(C)(C)CC(C)(C)C | 166.246 | 41.1129 | -0.7271 | 3 | 2 | 24 | 72.19 | |
CC(=C)C#CC1=CSN=N1 | C=C(C)C#Cc1csnn1 | false | CC(C)CCC1CCCC1 | c1csnn1 | 150.206 | 41.601 | 1.4657 | 3 | 0 | 16 | 25.78 |
CNS(=O)(=O)C=C(C)C=C | C=CC(C)=CS(=O)(=O)NC | false | CCC(C)CC(C)(C)CC | 161.226 | 41.9335 | 0.6254 | 2 | 1 | 21 | 46.17 | |
NCCC1=C2NCC2=CS1 | NCCc1scc2c1NC2 | false | CCCC1CCC2CCC12 | c1scc2c1CN2 | 154.238 | 44.4041 | 1.1748 | 3 | 2 | 20 | 38.05 |
N=C1SN=C2CCCON12 | N=c1snc2n1OCCC2 | false | CC1CCC2CCCCC12 | N=c1snc2n1OCCC2 | 157.198 | 35.7267 | -0.20113 | 5 | 1 | 17 | 50.9 |
CC1=C2C(=O)C=NC2=NS1 | Cc1snc2c1C(=O)C=N2 | false | CC1CCC2CCC(C)C12 | O=C1C=Nc2nscc21 | 152.178 | 39.3335 | 1.35012 | 4 | 0 | 14 | 42.32 |
OCC1C(OS1(=O)=O)C#C | C#CC1OS(=O)(=O)C1CO | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCO1 | 162.166 | 33.4996 | -1.2909 | 4 | 1 | 16 | 63.6 |
O=S1(=O)OCC2COCC12 | O=S1(=O)OCC2COCC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)OCC2COCC21 | 164.182 | 32.9688 | -0.6386 | 4 | 0 | 18 | 52.6 |
CCCC1=C(OC)N=NS1 | CCCc1snnc1OC | false | CCCC1CCCC1CC | c1csnn1 | 158.226 | 40.456 | 1.4992 | 4 | 0 | 20 | 35.01 |
CN1C(=N)C2OC2S1(=O)=O | CN1C(=N)C2OC2S1(=O)=O | true | CC1C2CC2C(C)(C)C1C | N=C1NS(=O)(=O)C2OC12 | 162.17 | 33.0705 | -1.03623 | 4 | 1 | 16 | 73.76 |
OC1C=CS(=O)(=O)NC1=N | N=C1NS(=O)(=O)C=CC1O | false | CC1CCC(C)(C)CC1C | N=C1CC=CS(=O)(=O)N1 | 162.17 | 34.929 | -1.22873 | 4 | 3 | 16 | 90.25 |
O=C1CCNC(=S)NCC1 | O=C1CCNC(=S)NCC1 | true | CC1CCCC(C)CCC1 | O=C1CCNC(=S)NCC1 | 158.226 | 42.8444 | -0.1866 | 2 | 2 | 20 | 41.13 |
CC1=CC=C(COC=O)S1 | Cc1ccc(COC=O)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 156.206 | 39.909 | 1.72952 | 3 | 0 | 18 | 26.3 |
N=C(N1CC1)C1=CC=NS1 | N=C(c1ccns1)N1CC1 | false | CC(C1CCCC1)C1CC1 | N=C(c1ccns1)N1CC1 | 153.21 | 40.5157 | 0.78407 | 3 | 1 | 17 | 39.75 |
CC1(O)CCC2=C1C=NS2 | CC1(O)CCc2sncc21 | false | CC1(C)CCC2CCCC21 | c1nsc2c1CCC2 | 155.222 | 40.0058 | 1.2968 | 3 | 1 | 19 | 33.12 |
CN1C(=O)CN(C=N)C1=S | CN1C(=O)CN(C=N)C1=S | true | CCC1CC(C)C(C)C1C | O=C1CNC(=S)N1 | 157.198 | 40.8577 | -0.34763 | 3 | 1 | 17 | 47.4 |
CS(=O)(=O)C=CC#CC=O | CS(=O)(=O)C=CC#CC=O | true | CCCCCCC(C)(C)C | 158.178 | 37.8238 | -0.253 | 3 | 0 | 16 | 51.21 | |
CC(CC1=CSN=N1)C#C | C#CC(C)Cc1csnn1 | false | CCC(C)CC1CCCC1 | c1csnn1 | 152.222 | 41.61 | 1.3499 | 3 | 0 | 18 | 25.78 |
CNS(=O)(=O)C(=C)C(C)O | C=C(C(C)O)S(=O)(=O)NC | false | CCC(C)(C)C(C)C(C)C | 165.214 | 38.8003 | -0.5699 | 3 | 2 | 21 | 66.4 | |
COC1=CC(=C)S(=O)(=O)C1 | C=C1C=C(OC)CS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | C=C1C=CCS1(=O)=O | 160.194 | 38.0188 | 0.4588 | 3 | 0 | 18 | 43.37 |
OC1=C2C3CN3N=C2SN1 | OC1=C2C(=NN3CC23)SN1 | false | CC1CCC2CC3CC3C12 | C1=C2C(=NN3CC23)SN1 | 155.182 | 38.3105 | 0.0187 | 5 | 2 | 15 | 47.63 |
CN1C(=O)C2CC2S1(=O)=O | CN1C(=O)C2CC2S1(=O)=O | true | CC1C2CC2C(C)(C)C1C | O=C1NS(=O)(=O)C2CC12 | 161.182 | 33.5848 | -0.8233 | 3 | 0 | 17 | 54.45 |
CCC1(C)N=CNS1(=O)=O | CCC1(C)N=CNS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)CN=CN1 | 162.214 | 39.2435 | 0.0739 | 3 | 1 | 20 | 58.53 |
S=C1NCCC2NCC2N1 | S=C1NCCC2NCC2N1 | true | CC1CCCC2CCC2C1 | S=C1NCCC2NCC2N1 | 157.242 | 43.9321 | -0.8054 | 2 | 3 | 21 | 36.09 |
ClC1=CC=CN(N=C)C1=N | C=Nn1cccc(Cl)c1=N | false | CCC1CCCC(C)C1C | N=c1cccc[nH]1 | 155.588 | 40.2437 | 1.08467 | 3 | 1 | 16 | 41.14 |
CC(C)C1=CC(O)=C(N)S1 | CC(C)c1cc(O)c(N)s1 | false | CC(C)C1CC(C)C(C)C1 | c1ccsc1 | 157.238 | 44.4852 | 2.1593 | 3 | 2 | 21 | 46.25 |
CCC(=N)NC1=CN=CS1 | CCC(=N)Nc1cncs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 155.226 | 43.7544 | 1.94227 | 3 | 2 | 19 | 48.77 |
C=NN1CC=CNS1(=O)=O | C=NN1CC=CNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)NC=CCN1 | 161.186 | 37.4505 | -0.7343 | 3 | 1 | 17 | 61.77 |
CC=C(C)N1N=CSC1=O | CC=C(C)n1ncsc1=O | false | CCC(C)C1CCCC1C | O=c1[nH]ncs1 | 156.21 | 41.995 | 1.1855 | 4 | 0 | 18 | 34.89 |
CC1=NC(NCC=C)=CS1 | C=CCNc1csc(C)n1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 154.238 | 45.5377 | 2.04942 | 3 | 1 | 20 | 24.92 |
CC1OC=CS(=O)(=O)C1C | CC1OC=CS(=O)(=O)C1C | true | CC1CCCC(C)(C)C1C | O=S1(=O)C=COCC1 | 162.21 | 38.0688 | 0.6796 | 3 | 0 | 20 | 43.37 |
CC1=NC2=C(SN=N2)C1=C | C=C1C(C)=Nc2nnsc21 | false | CC1CC2CCCC2C1C | C=C1C=Nc2nnsc21 | 151.194 | 41.712 | 1.6573 | 4 | 0 | 15 | 38.14 |
COC1=NSC(N)=C1C=C | C=Cc1c(OC)nsc1N | false | CCC1CCC(C)C1CC | c1cnsc1 | 156.21 | 43.1694 | 1.3769 | 4 | 1 | 18 | 48.14 |
C(N1CCC1)C1=NSN=C1 | c1nsnc1CN1CCC1 | false | C1CCC(CC2CCC2)C1 | c1nsnc1CN1CCC1 | 155.226 | 39.803 | 0.7438 | 4 | 0 | 19 | 29.02 |
ON=CC1=CS(=O)(=O)C=C1 | O=S1(=O)C=CC(C=NO)=C1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CC=C1 | 159.166 | 36.4213 | 0.2724 | 4 | 1 | 15 | 66.73 |
CC1=CCS(=O)(=O)NN=C1 | CC1=CCS(=O)(=O)NN=C1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)CC=CC=NN1 | 160.198 | 39.1715 | -0.1485 | 3 | 1 | 18 | 58.53 |
CCC1=CN(OC)C(=O)S1 | CCc1cn(OC)c(=O)s1 | false | CCC1CC(C)C(CC)C1 | O=c1[nH]ccs1 | 159.21 | 40.461 | 0.5306 | 4 | 0 | 19 | 31.23 |
NN1C(=S)NC2=COC=C12 | Nn1c(=S)[nH]c2cocc21 | false | CC1CC2CCCC2C1C | S=c1[nH]c2cocc2[nH]1 | 155.182 | 39.5391 | 1.00569 | 4 | 2 | 15 | 59.88 |
CC(=C)C1CNS(=O)(=O)C1 | C=C(C)C1CNS(=O)(=O)C1 | false | CC(C)C1CCC(C)(C)C1 | O=S1(=O)CCCN1 | 161.226 | 40.0935 | 0.1117 | 2 | 1 | 21 | 46.17 |
CCN(C)C1COS1(=O)=O | CCN(C)C1COS1(=O)=O | true | CCC(C)C1CCC1(C)C | O=S1(=O)CCO1 | 165.214 | 36.9638 | -0.3758 | 4 | 0 | 21 | 46.61 |
NNS(=O)(=O)COCC#C | C#CCOCS(=O)(=O)NN | false | CCCCCC(C)(C)CC | 164.186 | 35.8949 | -1.6132 | 4 | 2 | 18 | 81.42 |
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