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=C1CNC(=S)N2CC2C(C=O)=C1 | C=C1C=C(C=O)C2CN2C(=S)NC1 | false | CCC1CC(C)CCC(C)C2CC12 | C=C1C=CC2CN2C(=S)NC1 | 194.259 | 54.3817 | 0.2402 | 2 | 1 | 23 | 32.11 |
CC(CN)C(CO)=CC1=CC=CS1 | CC(CN)C(=Cc1cccs1)CO | false | CCC(C)C(CC)CC1CCCC1 | c1ccsc1 | 197.303 | 57.6002 | 1.7186 | 3 | 2 | 28 | 46.25 |
C=CC1COC2=C(SN=C12)N1CC1 | C=CC1COc2c1nsc2N1CC1 | false | CCC1CCC2C1CCC2C1CC1 | C1Cc2nsc(N3CC3)c2O1 | 194.259 | 52.76 | 1.6251 | 4 | 0 | 23 | 25.13 |
ClC1=CSN2CCCCC(=N)N=C12 | N=C1CCCCN2SC=C(Cl)C2=N1 | false | CC1CCCCC2CCC(C)C2C1 | N=C1CCCCN2SC=CC2=N1 | 215.709 | 57.2457 | 2.59007 | 3 | 1 | 23 | 39.45 |
NS(=O)(=O)C1=NSC(=C1)C#CC#C | C#CC#Cc1cc(S(N)(=O)=O)ns1 | false | CCCCC1CCC(C(C)(C)C)C1 | c1cnsc1 | 212.255 | 49.1982 | -0.2248 | 4 | 1 | 17 | 73.05 |
CC12NC(CN)C1OC1=C2N=CS1 | CC12NC(CN)C1Oc1scnc12 | false | CCC1CC2(C)C3CCCC3CC12 | c1nc2c(s1)OC1CNC21 | 197.263 | 49.8601 | 0.0498 | 5 | 2 | 24 | 60.17 |
CC1=C(N)SC(=C1O)C(C)(C)C=O | Cc1c(N)sc(C(C)(C)C=O)c1O | false | CCC(C)(C)C1CC(C)C(C)C1C | c1ccsc1 | 199.275 | 54.2232 | 1.82082 | 4 | 2 | 26 | 63.32 |
COC1C(CCO)S(=O)(=O)C1C=O | COC1C(C=O)S(=O)(=O)C1CCO | false | CCCC1C(CC)C(CC)C1(C)C | O=S1(=O)CCC1 | 208.235 | 45.0596 | -1.2517 | 5 | 1 | 25 | 80.67 |
CC12OC1C(=C)C1=C(CN)SC=C21 | C=C1c2c(csc2CN)C2(C)OC12 | false | CCC1CCC2C1C(C)C1CC12C | C=C1c2cscc2C2OC12 | 193.271 | 53.4694 | 1.8476 | 3 | 1 | 24 | 38.55 |
NNS(=O)(=O)C#CC1=CC=NC=N1 | NNS(=O)(=O)C#Cc1ccncn1 | false | CCC(C)(C)CCC1CCCCC1 | c1cncnc1 | 198.207 | 45.1529 | -1.4213 | 5 | 2 | 19 | 97.97 |
CC12CNCC1=CC1=CNSC1=N2 | CC12CNCC1=CC1=CNSC1=N2 | true | CC12CCCC1CC1CCCC1C2 | C1=C2C=C3CNCC3N=C2SN1 | 193.275 | 55.6024 | 0.8221 | 4 | 2 | 24 | 36.42 |
CNCCC1=C2C(O)=COC2=NS1 | CNCCc1snc2occ(O)c12 | false | CCCCC1CCC2CCC(C)C12 | c1cc2csnc2o1 | 198.247 | 51.1815 | 1.3568 | 5 | 2 | 23 | 58.29 |
CC1C2CC1N1C=CSC1=NC=N2 | CC1C2CC1N1C=CSC1=NC=N2 | true | CC1C2CCCC3CCCC3C1C2 | C1=CN2C(=NC=NC3CC2C3)S1 | 193.275 | 55.854 | 1.6813 | 4 | 0 | 24 | 27.96 |
NCC1=NC2=C(S1)C(O)C(CO)O2 | NCc1nc2c(s1)C(O)C(CO)O2 | false | CCC1CC2CC(CC)C(C)C2C1 | c1nc2c(s1)CCO2 | 202.235 | 46.467 | -0.6115 | 6 | 3 | 23 | 88.6 |
O=S1(=O)CCCNCC2=NSC=C12 | O=S1(=O)CCCNCc2nscc21 | false | CC1(C)CCCCCC2CCCC21 | O=S1(=O)CCCNCc2nscc21 | 218.303 | 50.4905 | 0.4101 | 5 | 1 | 23 | 59.06 |
CN=C(C)N=C1N=C(CO)SN1C | CN=C(C)N=c1nc(CO)sn1C | false | CCC(C)CC1CC(CC)CC1C | N=c1ncs[nH]1 | 200.267 | 51.6038 | -0.0772 | 5 | 1 | 25 | 62.77 |
CC1=C2OCC11OS(=O)(=O)C2C1N | CC1=C2OCC13OS(=O)(=O)C2C3N | false | CC1C2CCC13CC(C)(C)C2C3C | O=S1(=O)OC23C=C(OC2)C1C3 | 203.219 | 43.1512 | -0.9011 | 5 | 1 | 22 | 78.62 |
CC(OC(=C)C#N)C(C)S(N)(=O)=O | C=C(C#N)OC(C)C(C)S(N)(=O)=O | false | CCC(C)CC(C)C(C)C(C)(C)C | 204.251 | 47.8692 | 0.10578 | 4 | 1 | 25 | 93.18 | |
CC=CC1=CC(NC1)C1=NSN=N1 | CC=CC1=CC(c2nnsn2)NC1 | false | CCCC1CCC(C2CCCC2)C1 | C1=CC(c2nnsn2)NC1 | 194.263 | 51.3447 | 1.0799 | 5 | 1 | 23 | 50.7 |
CCCC1CN(CCC=C)S1(=O)=O | C=CCCN1CC(CCC)S1(=O)=O | false | CCCCC1CC(CCC)C1(C)C | O=S1(=O)CCN1 | 203.307 | 54.0028 | 1.3766 | 2 | 0 | 30 | 37.38 |
NC(=N)C1(CO)CCN(C1)C(N)=S | N=C(N)C1(CO)CCN(C(N)=S)C1 | false | CCC1(C(C)C)CCC(C(C)C)C1 | C1CCNC1 | 202.283 | 54.4083 | -1.14963 | 3 | 4 | 27 | 99.36 |
ClC1=CNN=C1C1(CC=NN1)C#N | N#CC1(c2n[nH]cc2Cl)CC=NN1 | false | CCC1(C2CCCC2C)CCCC1 | C1=NNC(c2cc[nH]n2)C1 | 195.613 | 47.1334 | 0.76108 | 4 | 2 | 19 | 76.86 |
CC1=NC2=C(S1)C(=O)C=CCC=C2 | Cc1nc2c(s1)C(=O)C=CCC=C2 | false | CC1CC2CCCCCC(C)C2C1 | O=C1C=CCC=Cc2ncsc21 | 191.255 | 53.9725 | 2.60732 | 3 | 0 | 22 | 29.96 |
CCS(=O)(=O)C(NC)C(=O)CC=C | C=CCC(=O)C(NC)S(=O)(=O)CC | false | CCCC(C)C(CC)C(C)(C)CC | 205.279 | 52.1295 | 0.1118 | 4 | 1 | 28 | 63.24 | |
CN(C)C1=CSN=C1OC(=C)C=C | C=CC(=C)Oc1nscc1N(C)C | false | CCC(C)CC1CCCC1C(C)C | c1cnsc1 | 196.275 | 56.406 | 2.2876 | 4 | 0 | 25 | 25.36 |
OC1=CN=C(OC2CC=CC2=O)S1 | O=C1C=CCC1Oc1ncc(O)s1 | false | CC1CCC(CC2CCCC2C)C1 | O=C1C=CCC1Oc1nccs1 | 197.215 | 46.9588 | 1.1251 | 5 | 1 | 20 | 59.42 |
C=CN1C(=C)CC2CCN2NC1=S | C=CN1C(=C)CC2CCN2NC1=S | true | CCC1C(C)CC2CCC2CC1C | C=C1CC2CCN2NC(=S)N1 | 195.291 | 56.6377 | 1.2131 | 2 | 1 | 26 | 18.51 |
CNC(=S)N1C(COC=C)C1C=O | C=COCC1C(C=O)N1C(=S)NC | false | CCCCC1C(CC)C1C(C)CC | C1CN1 | 200.263 | 53.2857 | -0.0975 | 3 | 1 | 25 | 41.34 |
CC1CCC2(CC2N=CN)S1(=O)=O | CC1CCC2(CC2N=CN)S1(=O)=O | true | CCCC1CC12CCC(C)C2(C)C | O=S1(=O)CCCC12CC2 | 202.279 | 51.4312 | 0.0816 | 3 | 1 | 27 | 72.52 |
ON(CCC(=O)C#C)C(=S)NC=O | C#CC(=O)CCN(O)C(=S)NC=O | false | CCCC(C)C(C)CCC(C)CC | 200.219 | 48.7472 | -0.6991 | 4 | 2 | 21 | 69.64 | |
CC1OC=NN=CC1C1=NSC=C1 | CC1OC=NN=CC1c1ccsn1 | false | CC1CCCCCC1C1CCCC1 | C1=NN=CC(c2ccsn2)CO1 | 195.247 | 52.386 | 1.6595 | 5 | 0 | 22 | 46.84 |
CCC=CS(=O)(=O)C1=COC=C1C | CCC=CS(=O)(=O)c1cocc1C | false | CCCCC(C)(C)C1CCCC1C | c1ccoc1 | 200.259 | 50.0618 | 2.28542 | 3 | 0 | 25 | 47.28 |
CN(CC1CC1O)C(=S)N(O)C=C | C=CN(O)C(=S)N(C)CC1CC1O | false | CCC(C)C(C)C(C)CC1CC1C | C1CC1 | 202.279 | 53.1643 | 0.4186 | 3 | 2 | 27 | 46.94 |
NC12CC1C=CNS(=O)(=O)C1CC21 | NC12CC1C=CNS(=O)(=O)C1CC12 | false | CC1(C)CCCC2CC2(C)C2CC21 | O=S1(=O)NC=CC2CC2C2CC21 | 200.263 | 48.1159 | -0.461 | 3 | 2 | 25 | 72.19 |
C=CC(=C)C1CCC1S(=O)(=O)C#C | C#CS(=O)(=O)C1CCC1C(=C)C=C | false | CCC(C)C1CCC1C(C)(C)CC | C1CCC1 | 196.271 | 53.6018 | 1.5127 | 2 | 0 | 25 | 34.14 |
CCC1N(NC=N)C(=S)NC1(C)C | CCC1N(NC=N)C(=S)NC1(C)C | true | CCCC1C(C)CC(C)(C)C1CC | S=C1NCCN1 | 200.311 | 57.6501 | 0.84537 | 2 | 3 | 29 | 51.15 |
ClC1=CC2=C(NNC=N2)C(=C1)C#C | C#Cc1cc(Cl)cc2c1NNC=N2 | false | CCC1CC(C)CC2CCCCC12 | C1=Nc2ccccc2NN1 | 191.621 | 54.2974 | 1.9112 | 3 | 2 | 19 | 36.42 |
NCS(=O)(=O)N1C=C(CO)C=C1N | NCS(=O)(=O)n1cc(CO)cc1N | false | CCC1CC(C)C(C(C)(C)CC)C1 | c1cc[nH]c1 | 205.239 | 48.1394 | -1.3433 | 6 | 3 | 24 | 111.34 |
CCC1=CC(Cl)=C2CN=C(C=O)N12 | CCc1cc(Cl)c2n1C(C=O)=NC2 | false | CCC1CCC2C(C)CC(CC)C12 | C1=NCc2cccn21 | 196.637 | 51.421 | 1.663 | 3 | 0 | 22 | 34.36 |
CC1(C)OCC2=C(OC(N)=C2Cl)O1 | CC1(C)OCc2c(oc(N)c2Cl)O1 | false | CC1CC2CC(C)(C)CCC2C1C | c1cc2c(o1)OCOC2 | 203.625 | 47.6264 | 2.1603 | 4 | 1 | 23 | 57.62 |
OCC1N2C=C3N=CSC3=C2C1=O | O=C1c2c3scnc3cn2C1CO | false | CCC1C(C)C2C3CCCC3CC12 | O=C1Cn2cc3ncsc3c21 | 194.215 | 48.0633 | 0.8275 | 5 | 1 | 19 | 55.12 |
CC(C)=NNCC#CCS(N)(=O)=O | CC(C)=NNCC#CCS(N)(=O)=O | true | CC(C)CCCCCCC(C)(C)C | 203.267 | 52.5359 | -0.7363 | 4 | 2 | 26 | 84.55 | |
CC(=O)C(C)(N=CN)C1=NN=CS1 | CC(=O)C(C)(N=CN)c1nncs1 | false | CCCC(C)(C(C)C)C1CCCC1 | c1nncs1 | 198.251 | 50.6214 | 0.3293 | 5 | 1 | 23 | 81.23 |
CNC1=CSC=C1C1=CSC=C1N | CNc1cscc1-c1cscc1N | false | CCC1CCCC1C1CCCC1C | c1cc(-c2ccsc2)cs1 | 210.327 | 61.5911 | 3.1005 | 4 | 2 | 23 | 38.05 |
NNS(=O)(=O)C#CC1(CO)CCC1 | NNS(=O)(=O)C#CC1(CO)CCC1 | true | CCC(C)(C)CCC1(CC)CCC1 | C1CCC1 | 204.251 | 47.3887 | -1.097 | 4 | 3 | 25 | 92.42 |
CC(=CCO)C1=NSN=C1CC=C | C=CCc1nsnc1C(C)=CCO | false | CCCC(C)C1CCCC1CCC | c1cnsn1 | 196.275 | 54.5468 | 1.6622 | 4 | 1 | 25 | 46.01 |
CC(CO)ONS(=O)(=O)C=C(N)N | CC(CO)ONS(=O)(=O)C=C(N)N | true | CCC(C)CCC(C)(C)CC(C)C | 211.243 | 46.1461 | -2.0655 | 6 | 4 | 26 | 127.67 | |
COC1=CC(Cl)=C(C=C1C#C)C#N | C#Cc1cc(C#N)c(Cl)cc1OC | false | CCC1CC(CC)C(CC)CC1C | c1ccccc1 | 191.617 | 50.654 | 2.20158 | 2 | 0 | 19 | 33.02 |
CN1SC(=NN)C(=C1)C(=C)C(N)=O | C=C(C(N)=O)c1cn(C)sc1=NN | false | CCC1CC(C)CC1C(C)C(C)C | N=c1cc[nH]s1 | 198.251 | 51.2688 | -0.6405 | 5 | 2 | 23 | 86.4 |
CC=C(C=C)C(=O)N1SN=NC1=N | C=CC(=CC)C(=O)n1snnc1=N | false | CCC(CC)C(C)C1CCCC1C | N=c1nns[nH]1 | 196.235 | 48.3342 | 0.59157 | 6 | 1 | 21 | 71.63 |
NC(=O)S(=O)(=O)C(OCC=C)C#C | C#CC(OCC=C)S(=O)(=O)C(N)=O | false | CCCCC(CC)C(C)(C)C(C)C | 203.219 | 47.2732 | -0.3582 | 4 | 1 | 22 | 86.46 | |
O=CCCCCOS(=O)(=O)N1CC1 | O=CCCCCOS(=O)(=O)N1CC1 | true | CCCCCCCC(C)(C)C1CC1 | C1CN1 | 207.251 | 46.3598 | -0.0674 | 4 | 0 | 26 | 63.45 |
OC1CC2CC3C(C12)C1=CSN=C31 | OC1CC2CC3c4nscc4C3C12 | false | CC1CC2CC3C4CCCC4C3C12 | c1snc2c1C1C2CC2CCC21 | 193.271 | 49.8168 | 1.7246 | 3 | 1 | 24 | 33.12 |
NC1=NNC(=C1Cl)C1=CCC=CC1 | Nc1n[nH]c(C2=CCC=CC2)c1Cl | false | CC1CCC(C2CCCCC2)C1C | C1=CCC(c2ccn[nH]2)=CC1 | 195.653 | 54.3611 | 2.3787 | 2 | 2 | 23 | 54.7 |
CC1CC(N)C2=C(N1)SC(=O)N2C | CC1CC(N)c2c(sc(=O)n2C)N1 | false | CC1CC(C)C2C(C1)CC(C)C2C | O=c1[nH]c2c(s1)NCCC2 | 199.279 | 54.1901 | 0.6507 | 5 | 2 | 26 | 60.05 |
CC1CON=CCC2NS(=O)(=O)C12 | CC1CON=CCC2NS(=O)(=O)C12 | true | CC1CCCCCC2CC(C)(C)C12 | O=S1(=O)NC2CC=NOCCC21 | 204.251 | 47.8565 | -0.3012 | 4 | 1 | 25 | 67.76 |
CC(=CC1(C)CNN=C1)S(O)(=O)=O | CC(=CC1(C)C=NNC1)S(=O)(=O)O | false | CC(CC1(C)CCCC1)C(C)(C)C | C1=NNCC1 | 204.251 | 49.9073 | 0.3733 | 4 | 2 | 25 | 78.76 |
CCC1C(C=CC=C)S(=O)(=O)N1N | C=CC=CC1C(CC)N(N)S1(=O)=O | false | CCCCC1C(CC)C(C)C1(C)C | O=S1(=O)CCN1 | 202.279 | 52.1502 | 0.3949 | 3 | 1 | 27 | 63.4 |
CC(C(C)=C)C1=C(CC#C)SC=C1 | C#CCc1sccc1C(C)C(=C)C | false | CCCC1CCCC1C(C)C(C)C | c1ccsc1 | 190.311 | 60.085 | 3.6034 | 1 | 0 | 27 | 0 |
CCC(C)(CC)NC1=C(N)SC=N1 | CCC(C)(CC)Nc1ncsc1N | false | CCC(C)(CC)CC1CCCC1C | c1cscn1 | 199.323 | 59.1361 | 2.7159 | 4 | 2 | 30 | 50.94 |
CCOCC1CN(OS1(=O)=O)C=N | CCOCC1CN(C=N)OS1(=O)=O | false | CCCCC1CC(CC)CC1(C)C | O=S1(=O)CCNO1 | 208.239 | 45.7755 | -0.42443 | 5 | 1 | 25 | 79.69 |
CN1NCC2(CC(N)C2N)S1(=O)=O | CN1NCC2(CC(N)C2N)S1(=O)=O | true | CC1CC2(CCC(C)C2(C)C)C1C | O=S1(=O)NNCC12CCC2 | 206.271 | 47.9843 | -2.4367 | 5 | 3 | 27 | 101.45 |
ON1C2CC2N2CC2CCNC1=S | ON1C(=S)NCCC2CN2C2CC21 | false | CC1CCCC2CC2C2CC2C1C | S=C1NCCC2CN2C2CC2N1 | 199.279 | 51.5302 | -0.2191 | 3 | 2 | 26 | 38.51 |
CC1(CC1)C1OS(=O)(=O)OCC1=C | C=C1COS(=O)(=O)OC1C1(C)CC1 | false | CC1CCC(C)(C)CC1C1(C)CC1 | C=C1COS(=O)(=O)OC1C1CC1 | 204.247 | 46.2258 | 1.0029 | 4 | 0 | 25 | 52.6 |
NC1CN=C2SN=C(C=C)N2C=C1 | C=CC1=NSC2=NCC(N)C=CN12 | false | CCC1CCC2CCC(C)CCC12 | C1=CN2C=NSC2=NCC1 | 194.263 | 56.4794 | 0.7453 | 5 | 1 | 23 | 53.98 |
[O-][N+](=O)C1=C2C(OC=C2C#C)=CS1 | C#Cc1coc2csc([N+](=O)[O-])c12 | false | CCC1CCC2CCC(C(C)C)C12 | c1cc2cscc2o1 | 193.183 | 48.6804 | 2.3838 | 4 | 0 | 16 | 56.28 |
C1CC2=C(COC2O1)C1=NC=NS1 | c1nsc(C2=C3CCOC3OC2)n1 | false | C1CCC(C2CCC3CCCC32)C1 | c1nsc(C2=C3CCOC3OC2)n1 | 196.231 | 47.138 | 1.0683 | 5 | 0 | 21 | 44.24 |
NC1C2OC=CC2NC(=S)NC1=N | N=C1NC(=S)NC2C=COC2C1N | false | CC1CC(C)C(C)C2CCCC2C1 | N=C1CC2OC=CC2NC(=S)N1 | 198.251 | 52.3725 | -0.95023 | 4 | 4 | 23 | 83.16 |
NC(CCC#C)C1=NN=C(S1)C#C | C#CCCC(N)c1nnc(C#C)s1 | false | CCCCC(C)C1CCC(CC)C1 | c1nncs1 | 191.259 | 52.8394 | 0.9326 | 4 | 1 | 22 | 51.8 |
CC12CS(=O)(=O)CC1NS(=O)(=O)C2 | CC12CS(=O)(=O)CC1NS(=O)(=O)C2 | true | CC1(C)CC2CC(C)(C)CC2(C)C1 | O=S1(=O)CC2CS(=O)(=O)NC2C1 | 225.291 | 47.4713 | -1.2773 | 4 | 1 | 24 | 80.31 |
C1NCC1C1=CN2CCNN=C2S1 | C1=C(C2CNC2)SC2=NNCCN12 | false | C1CC(C2CC3CCCCC3C2)C1 | C1=C(C2CNC2)SC2=NNCCN12 | 196.279 | 54.1774 | -0.0298 | 5 | 2 | 25 | 39.66 |
CC=COC1=C(Cl)C(OC=C)=CN1 | C=COc1c[nH]c(OC=CC)c1Cl | false | CCCCC1CCC(CCC)C1C | c1cc[nH]c1 | 199.637 | 52.0697 | 3.1028 | 2 | 1 | 23 | 34.25 |
O=C1NOS(=O)(=O)C23CC=CC2C13 | O=C1NOS(=O)(=O)C23CC=CC2C13 | true | CC1CCC(C)(C)C23CCCC2C13 | O=C1NOS(=O)(=O)C23CC=CC2C13 | 201.203 | 41.6155 | -0.6777 | 4 | 1 | 20 | 72.47 |
ON=C1NC(=O)SN1CC(=C)C#C | C#CC(=C)Cn1sc(=O)[nH]c1=NO | false | CCC(C)CC1CC(C)CC1CC | N=c1[nH]sc(=O)[nH]1 | 197.219 | 48.2522 | -0.2828 | 5 | 2 | 20 | 70.38 |
CS(=O)(=O)OC(=N)N1CCCCC1 | CS(=O)(=O)OC(=N)N1CCCCC1 | true | CC(CC(C)(C)C)C1CCCCC1 | C1CCNCC1 | 206.267 | 49.0795 | 0.38327 | 4 | 1 | 27 | 70.46 |
CN1CC(NC(N)=S)C2=C1C=CN2 | CN1CC(NC(N)=S)c2[nH]ccc21 | false | CC(C)CC1CC(C)C2CCCC12 | c1cc2c([nH]1)CCN2 | 196.279 | 56.7248 | 0.3388 | 2 | 3 | 25 | 57.08 |
OCC#CC1=CSC(CCC=O)=C1 | O=CCCc1cc(C#CCO)cs1 | false | CCCCC1CCC(CCCC)C1 | c1ccsc1 | 194.255 | 52.6678 | 1.2234 | 3 | 1 | 23 | 37.3 |
CC1CN=C(N1)C=CC1=CSC=N1 | CC1CN=C(C=Cc2cscn2)N1 | false | CC1CCC(CCC2CCCC2)C1 | C(=Cc1cscn1)C1=NCCN1 | 193.275 | 56.0477 | 1.5465 | 4 | 1 | 24 | 37.28 |
CC12CCN1CCOC1=C2SN=C1 | CC12CCN1CCOc1cnsc12 | false | CC12CCC1CCCC1CCCC12 | c1nsc2c1OCCN1CCC21 | 196.275 | 51.151 | 1.4564 | 4 | 0 | 25 | 25.36 |
CC1=NN(C=O)C(=S)NN2CCC12 | CC1=NN(C=O)C(=S)NN2CCC12 | true | CCC1CC(C)C2CCC2CC1C | S=C1NN=CC2CCN2N1 | 198.251 | 51.8567 | -0.3019 | 4 | 1 | 23 | 47.94 |
CN1C=C(Cl)C(CCCC=NN)=N1 | Cn1cc(Cl)c(CCCC=NN)n1 | false | CCCCCCC1CC(C)CC1C | c1cn[nH]c1 | 200.673 | 53.8354 | 1.3407 | 4 | 1 | 26 | 56.2 |
CC1CC(N)C1(C)C1=CNC(=N)S1 | CC1CC(N)C1(C)c1c[nH]c(=N)s1 | false | CC1CCC(C2(C)C(C)CC2C)C1 | N=c1[nH]cc(C2CCC2)s1 | 197.307 | 53.6328 | 1.18047 | 3 | 3 | 28 | 65.66 |
N=CN1NCC2CC2S(=O)(=O)C1=N | N=CN1NCC2CC2S(=O)(=O)C1=N | true | CCC1CCC2CC2C(C)(C)C1C | N=C1NNCC2CC2S1(=O)=O | 202.239 | 47.1669 | -0.84826 | 5 | 3 | 23 | 97.11 |
ON=C1C2NCC1(NS2(=O)=O)C#N | N#CC12CNC(C1=NO)S(=O)(=O)N2 | false | CCC1C2CCC1(CC)CC2(C)C | N=C1C2CNC1S(=O)(=O)N2 | 202.195 | 41.4117 | -2.05872 | 6 | 3 | 19 | 114.58 |
CS(=O)(=O)C1=C2CC3OC3C2=NN1 | CS(=O)(=O)c1[nH]nc2c1CC1OC21 | false | CC(C)(C)C1CCC2C3CC3CC21 | c1[nH]nc2c1CC1OC21 | 200.219 | 43.0155 | -0.1908 | 4 | 1 | 21 | 75.35 |
CC1OCC#CC2=CSC(O1)=C2C | Cc1c2csc1OC(C)OCC#C2 | false | CC1CCCCC2CCC(C1)C2C | C1#Cc2csc(c2)OCOC1 | 194.255 | 51.976 | 2.16302 | 3 | 0 | 23 | 18.46 |
OC1=C(C2NC2C1)C1=CNC=C1Cl | OC1=C(c2c[nH]cc2Cl)C2NC2C1 | false | CC1CCCC1C1C(C)CC2CC21 | C1=C(c2cc[nH]c2)C2NC2C1 | 196.637 | 50.6802 | 1.6813 | 2 | 3 | 22 | 57.96 |
OCS(=O)(=O)N=CNC(=O)C1CN1 | O=C(NC=NS(=O)(=O)CO)C1CN1 | false | CCC(C)(C)CCCC(C)C1CC1 | C1CN1 | 207.211 | 44.431 | -2.6177 | 5 | 3 | 22 | 117.77 |
OCCC1=CN(NCC=C)SC1=O | C=CCNn1cc(CCO)c(=O)s1 | false | CCCCC1CC(C)C(CCC)C1 | O=c1cc[nH]s1 | 200.263 | 53.7935 | 0.1741 | 5 | 2 | 25 | 54.26 |
OC1(CC2NC2C1=O)C1=NSC=C1 | O=C1C2NC2CC1(O)c1ccsn1 | false | CC1C2CC2CC1(C)C1CCCC1 | O=C1C(c2ccsn2)CC2NC12 | 196.231 | 46.3465 | -0.3561 | 5 | 2 | 21 | 72.13 |
CC(C(=O)C#C)C1=C(Cl)C=C(O)N1 | C#CC(=O)C(C)c1[nH]c(O)cc1Cl | false | CCC(C)C(C)C1CC(C)CC1C | c1cc[nH]c1 | 197.621 | 49.7225 | 1.6795 | 2 | 2 | 21 | 53.09 |
CC1CC(O)(CC=C)S(=O)(=O)N1O | C=CCC1(O)CC(C)N(O)S1(=O)=O | false | CCCC1(C)CC(C)C(C)C1(C)C | O=S1(=O)CCCN1 | 207.251 | 46.3881 | 0.0643 | 4 | 2 | 26 | 77.84 |
OC1COS(=O)(=O)NCC1CC=C | C=CCC1CNS(=O)(=O)OCC1O | false | CCCC1CCC(C)(C)CCC1C | O=S1(=O)NCCCCO1 | 207.251 | 47.1853 | -0.5958 | 4 | 2 | 26 | 75.63 |
CC(OC1=C(N)C=C(S1)C#C)=NO | C#Cc1cc(N)c(OC(C)=NO)s1 | false | CCC(C)CC1CC(CC)CC1C | c1ccsc1 | 196.231 | 52.1899 | 1.498 | 5 | 2 | 21 | 67.84 |
CC12OC3CC(O1)C3C1=NSN=C21 | CC12OC3CC(O1)C3c1nsnc12 | false | CC12CC3CC(C1)C3C1CCCC12 | C1C2OC3OC1C2c1nsnc13 | 196.231 | 44.365 | 0.9957 | 5 | 0 | 21 | 44.24 |
NN(C=NOCCC1CC1)C(N)=S | NC(=S)N(N)C=NOCCC1CC1 | false | CC(C)C(C)CCCCCC1CC1 | C1CC1 | 202.283 | 54.5968 | 0.1657 | 4 | 2 | 27 | 76.87 |
C=C1CC2C(CS2(=O)=O)N2CCC12 | C=C1CC2C(CS2(=O)=O)N2CCC12 | true | CC1CC2C(CC2(C)C)C2CCC12 | C=C1CC2C(CS2(=O)=O)N2CCC12 | 199.275 | 50.2308 | 0.1862 | 3 | 0 | 26 | 37.38 |
COC1=C(Cl)C2=C(S1)C(=O)NN=C2 | COc1sc2c(=O)[nH]ncc2c1Cl | false | CCC1CC2C(C)CCCC2C1C | O=c1[nH]ncc2ccsc12 | 216.649 | 51.8027 | 1.6466 | 4 | 1 | 18 | 54.98 |
O=CC1CC1C1CC=COS1(=O)=O | O=CC1CC1C1CC=COS1(=O)=O | true | CCC1CC1C1CCCCC1(C)C | O=S1(=O)OC=CCC1C1CC1 | 202.231 | 45.2108 | 0.4538 | 4 | 0 | 23 | 60.44 |
C=C1C(CCC#N)NC(=S)NC1=N | C=C1C(=N)NC(=S)NC1CCC#N | false | CCCCC1CC(C)CC(C)C1C | C=C1CNC(=S)NC1=N | 194.263 | 54.3711 | 0.66995 | 3 | 3 | 23 | 71.7 |
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