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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC(=O)C(=C)OCCCS(N)(=O)=O | C=C(OCCCS(N)(=O)=O)C(N)=O | false | CC(C)C(C)CCCCC(C)(C)C | 208.239 | 46.8776 | -1.3194 | 4 | 2 | 25 | 112.48 | |
CCN1N=CCS(=O)(=O)C1C#CC | CC#CC1N(CC)N=CCS1(=O)=O | false | CCCC1C(CC)CCCC1(C)C | O=S1(=O)CC=NNC1 | 200.263 | 51.8968 | 0.0719 | 4 | 0 | 25 | 49.74 |
OC1C2NC(COC12)C1=CSN=C1 | OC1C2NC(c3cnsc3)COC12 | false | CC1C2CCC(C3CCCC3)CC12 | c1nscc1C1COC2CC2N1 | 198.247 | 47.5255 | -0.0843 | 5 | 2 | 23 | 54.38 |
OC1=C(C=CN2C=NN=C2)N=CS1 | Oc1scnc1C=Cn1cnnc1 | false | CC1CCCC1CCC1CCCC1 | C(=Cn1cnnc1)c1cscn1 | 194.219 | 49.0248 | 1.0681 | 6 | 1 | 19 | 63.83 |
OC1C2CN2NS(=O)(=O)C1CC=C | C=CCC1C(O)C2CN2NS1(=O)=O | false | CCCC1C(C)C2CC2CC1(C)C | O=S1(=O)CCC2CN2N1 | 204.251 | 47.1583 | -1.1758 | 4 | 2 | 25 | 69.41 |
O=C1OCC=CC11CCS(=O)(=O)N1 | O=C1OCC=CC12CCS(=O)(=O)N2 | false | CC1CCCCC12CCC(C)(C)C2 | O=C1OCC=CC12CCS(=O)(=O)N2 | 203.219 | 44.3695 | -0.8387 | 4 | 1 | 22 | 72.47 |
C#CC1(OCCCO1)C1=NSC=C1 | C#CC1(c2ccsn2)OCCCO1 | false | CCC1(C2CCCC2)CCCCC1 | c1cc(C2OCCCO2)ns1 | 195.243 | 49.146 | 1.366 | 4 | 0 | 22 | 31.35 |
CC1(C)OS(=O)(=O)C(N)C2CC1O2 | CC1(C)OS(=O)(=O)C(N)C2CC1O2 | true | CC1C2CC(C2)C(C)(C)CC1(C)C | O=S1(=O)CC2CC(CO1)O2 | 207.251 | 45.3372 | -0.4327 | 5 | 1 | 26 | 78.62 |
CC(OC1=NSC(C)=N1)=C(C)C#N | CC(C#N)=C(C)Oc1nsc(C)n1 | false | CCC(C)C(C)CC1CCC(C)C1 | c1ncsn1 | 195.247 | 49.261 | 2.0428 | 5 | 0 | 22 | 58.8 |
NC(=S)NC(CO)CCCOC=C | C=COCCCC(CO)NC(N)=S | false | CCCCCCC(CC)CC(C)C | 204.295 | 56.1779 | 0.1208 | 3 | 3 | 29 | 67.51 | |
NCC(CC1=CC(Cl)=CN1)=CC#C | C#CC=C(CN)Cc1cc(Cl)c[nH]1 | false | CCCC(CC)CC1CCC(C)C1 | c1cc[nH]c1 | 194.665 | 55.4771 | 1.7289 | 1 | 2 | 24 | 41.81 |
NC(=N)OCS(=O)(=O)CCN1CC1 | N=C(N)OCS(=O)(=O)CCN1CC1 | false | CC(C)CCC(C)(C)CCC1CC1 | C1CN1 | 207.255 | 48.0929 | -1.41563 | 5 | 2 | 26 | 96.25 |
CC1C2CCC1(CS(=O)(=O)N2)C#C | C#CC12CCC(NS(=O)(=O)C1)C2C | false | CCC12CCC(CC(C)(C)C1)C2C | O=S1(=O)CC2CCC(C2)N1 | 199.275 | 50.3745 | 0.3375 | 2 | 1 | 26 | 46.17 |
CC1COC2=CSC=C2C#CCN1 | CC1COc2cscc2C#CCN1 | false | CC1CCCCC2CCCC2CC1 | C1#Cc2cscc2OCCNC1 | 193.271 | 54.1567 | 1.4701 | 3 | 1 | 24 | 21.26 |
OCC(NCC=C)C1=NC(=O)NS1 | C=CCNC(CO)c1nc(=O)[nH]s1 | false | CCCCC(CC)C1CCC(C)C1 | O=c1ncs[nH]1 | 201.251 | 50.7612 | -0.3596 | 5 | 3 | 24 | 78.01 |
CC1CN=C(NN)C11COS1(=O)=O | CC1CN=C(NN)C12COS2(=O)=O | false | CCC1CCC(C)C12CCC2(C)C | O=S1(=O)OCC12C=NCC2 | 205.239 | 46.3919 | -1.4033 | 6 | 2 | 24 | 93.78 |
OCC1=CSC(NCCNC=O)=C1 | O=CNCCNc1cc(CO)cs1 | false | CCCCCCC1CCC(CC)C1 | c1ccsc1 | 200.263 | 52.7982 | 0.3983 | 4 | 3 | 25 | 61.36 |
CS(=O)(=O)C1(CC(=C)C(=N)N1)C=O | C=C1CC(C=O)(S(C)(=O)=O)NC1=N | false | CCC1(C(C)(C)C)CC(C)C(C)C1 | C=C1CCNC1=N | 202.235 | 48.2582 | -0.54703 | 4 | 2 | 23 | 87.09 |
CCC1=NNC2CC=CC2S1(=O)=O | CCC1=NNC2CC=CC2S1(=O)=O | true | CCC1CCC2CCCC2C1(C)C | O=S1(=O)C=NNC2CC=CC21 | 200.263 | 51.1145 | 0.425 | 4 | 1 | 25 | 58.53 |
CCN1CCOC2=CN=NN2C1=S | CCN1CCOc2cnnn2C1=S | false | CCC1CCCC2CCCC2C1C | S=C1NCCOc2cnnn21 | 198.251 | 50.76 | 0.1254 | 5 | 0 | 23 | 43.18 |
COCC1CN1CC#CS(C)(=O)=O | COCC1CN1CC#CS(C)(=O)=O | true | CCCC1CC1CCCC(C)(C)C | C1CN1 | 203.263 | 49.8568 | -0.6775 | 4 | 0 | 26 | 46.38 |
CS(=O)(=O)NCCC=C1C=CC=C1 | CS(=O)(=O)NCCC=C1C=CC=C1 | true | CC(C)(C)CCCCC1CCCC1 | C=C1C=CC=C1 | 199.275 | 53.8265 | 0.9781 | 2 | 1 | 26 | 46.17 |
CN1C23CNCC12S(=O)(=O)NCC3 | CN1C23CCNS(=O)(=O)C12CNC3 | false | CC1C23CCCC(C)(C)C12CCC3 | O=S1(=O)NCCC23CNCC21N3 | 203.267 | 47.6342 | -1.7068 | 4 | 2 | 26 | 61.21 |
NS(=O)(=O)C1=NC2CC2(CO)N1O | NS(=O)(=O)C1=NC2CC2(CO)N1O | true | CCC12CC1CC(C(C)(C)C)C2C | C1=NC2CC2N1 | 207.211 | 42.3895 | -2.1609 | 6 | 3 | 22 | 116.22 |
CC12NC(C1O)C1=CNC(=S)NC21 | CC12NC(C3=CNC(=S)NC31)C2O | false | CC1CCC2C3CC(C)(C3C)C2C1 | S=C1NC=C2C3CC(N3)C2N1 | 197.263 | 52.0759 | -1.1784 | 3 | 4 | 24 | 56.32 |
CCNCC#CC(=CC)S(N)(=O)=O | CC=C(C#CCNCC)S(N)(=O)=O | false | CCCCCCC(CC)C(C)(C)C | 202.279 | 53.1839 | -0.2084 | 3 | 2 | 27 | 72.19 | |
CCS(=O)(=O)NC(C)C=CC(N)=N | CCS(=O)(=O)NC(C)C=CC(=N)N | false | CCC(C)(C)CC(C)CCC(C)C | 205.283 | 53.1126 | -0.19363 | 3 | 3 | 28 | 96.04 | |
CN1CC(=NO)C2(CC2)N(O)C1=S | CN1CC(=NO)C2(CC2)N(O)C1=S | true | CCC1CC(C)C(C)C(C)C12CC2 | N=C1CNC(=S)NC12CC2 | 201.251 | 50.04 | 0.2707 | 4 | 2 | 24 | 59.3 |
CN1SC(=NC1=N)C(=CC#C)C#N | C#CC=C(C#N)c1nc(=N)n(C)s1 | false | CCCC(CC)C1CC(C)C(C)C1 | N=c1ncs[nH]1 | 190.231 | 49.3627 | 0.50125 | 5 | 1 | 19 | 65.46 |
CC#CC1CNC(=S)N1NC1CC1 | CC#CC1CNC(=S)N1NC1CC1 | true | CCCC1CCC(C)C1CC1CC1 | S=C1NCCN1NC1CC1 | 195.291 | 55.8354 | 0.2354 | 2 | 2 | 26 | 27.3 |
CNC12CC(CN3CC13)OS2(=O)=O | CNC12CC(CN3CC31)OS2(=O)=O | false | CCC12CC(CC3CC31)CC2(C)C | O=S1(=O)OC2CC1C1CN1C2 | 204.251 | 45.5615 | -1.2814 | 5 | 1 | 25 | 58.41 |
CC1(C)CCN2C3=CSN=C3C=C12 | CC1(C)CCn2c1cc1nscc12 | false | CC1(C)CCC2C3CCCC3CC21 | c1c2n(c3csnc13)CCC2 | 192.287 | 55.253 | 2.7791 | 3 | 0 | 25 | 17.82 |
NN1CC2N(OC3CC3C2=C)C1=S | C=C1C2CC2ON2C(=S)N(N)CC12 | false | CC1CC2C(C)C3CC3CC2C1C | C=C1C2CC2ON2C(=S)NCC12 | 197.263 | 51.2384 | 0.0211 | 3 | 1 | 24 | 41.73 |
NC1(CC2=C(OC(=O)S2)C1O)C=C | C=CC1(N)Cc2sc(=O)oc2C1O | false | CCC1(C)CC2CC(C)CC2C1C | O=c1oc2c(s1)CCC2 | 199.231 | 48.6342 | 0.1743 | 5 | 2 | 22 | 76.46 |
CN(C(=C)OC=O)C(=N)S(N)(=O)=O | C=C(OC=O)N(C)C(=N)S(N)(=O)=O | false | CCCC(C)C(C)C(C)C(C)(C)C | 207.211 | 44.8859 | -1.21433 | 5 | 2 | 22 | 113.55 | |
NC(=N)C=C1CC2=C(N1)SC=C2O | N=C(N)C=C1Cc2c(O)csc2N1 | false | CC(C)CC1CC2CCC(C)C2C1 | C=C1Cc2ccsc2N1 | 195.247 | 53.3076 | 1.24157 | 4 | 4 | 22 | 82.13 |
CCC(=C(C)C#N)C1=CSC=C1C | CCC(=C(C)C#N)c1cscc1C | false | CCC(C)C(CC)C1CCCC1C | c1ccsc1 | 191.299 | 57.554 | 3.7636 | 2 | 0 | 26 | 23.79 |
CCOCC1=C(C)OC2=NSC=C12 | CCOCc1c(C)oc2nscc12 | false | CCCCC1C(C)CC2CCCC21 | c1cc2csnc2o1 | 197.259 | 51.953 | 2.73422 | 4 | 0 | 24 | 35.26 |
CC1=CSC2=C1C(NCC2N)C#C | C#CC1NCC(N)c2scc(C)c21 | false | CCC1CCC(C)C2CCC(C)C12 | c1cc2c(s1)CCNC2 | 192.287 | 55.5611 | 1.33382 | 3 | 2 | 25 | 38.05 |
CC1=C(NC(=O)S1)C1=CNC(O)=C1 | Cc1sc(=O)[nH]c1-c1c[nH]c(O)c1 | false | CC1CCC(C2CC(C)CC2C)C1 | O=c1[nH]c(-c2cc[nH]c2)cs1 | 196.231 | 51.1282 | 1.44552 | 3 | 3 | 21 | 68.88 |
ON1CC(=O)CCC2(CC2)NC1=S | O=C1CCC2(CC2)NC(=S)N(O)C1 | false | CC1CCC2(CC2)CC(C)C(C)C1 | O=C1CCC2(CC2)NC(=S)NC1 | 200.263 | 50.4322 | 0.4476 | 3 | 2 | 25 | 52.57 |
C=COC(OCC1=NSC=N1)C#C | C#CC(OC=C)OCc1ncsn1 | false | CCCC(CC)CCC1CCCC1 | c1ncsn1 | 196.231 | 48.601 | 1.1741 | 5 | 0 | 21 | 44.24 |
O=S(=O)(OC1=COC2CC2C1)C#N | N#CS(=O)(=O)OC1=COC2CC2C1 | false | CCC(C)(C)CC1CCC2CC2C1 | C1=COC2CC2C1 | 201.203 | 41.2978 | 0.46408 | 5 | 0 | 20 | 76.39 |
CC(=CCC1=NN=CS1)C(=C)CO | C=C(CO)C(C)=CCc1nncs1 | false | CCC(C)C(C)CCC1CCCC1 | c1nncs1 | 196.275 | 53.5958 | 1.5754 | 4 | 1 | 25 | 46.01 |
CCCOC1=C(CCCO)N=NS1 | CCCOc1snnc1CCCO | false | CCCCC1CCCC1CCCC | c1csnn1 | 202.279 | 51.1018 | 1.2518 | 5 | 1 | 27 | 55.24 |
CC1=C(C=C)C=CCS(=O)(=O)N1O | C=CC1=C(C)N(O)S(=O)(=O)CC=C1 | false | CCC1CCCC(C)(C)C(C)C1C | O=S1(=O)CC=CC=CN1 | 201.247 | 49.4493 | 1.0372 | 3 | 1 | 24 | 57.61 |
OCC1=NC=C2C(=C)C=NC2=C1Cl | C=C1C=Nc2c1cnc(CO)c2Cl | false | CCC1CCC2C(C)CCC2C1C | C=C1C=Nc2ccncc21 | 194.621 | 52.3558 | 1.9564 | 3 | 1 | 20 | 45.48 |
CCC1CC2=C(C=C(C)S2)C1(C)O | CCC1Cc2sc(C)cc2C1(C)O | false | CCC1CC2CC(C)CC2C1(C)C | c1cc2c(s1)CCC2 | 196.315 | 56.1118 | 2.84632 | 2 | 1 | 29 | 20.23 |
NC1=C2C(O)C3CCC3N2SC1=O | Nc1c2n(sc1=O)C1CCC1C2O | false | CC1CC2C3CCC3C(C)C2C1C | O=c1cc2n(s1)C1CCC1C2 | 198.247 | 49.7122 | 0.4901 | 5 | 2 | 23 | 68.25 |
CN(C1CC1)C1=CC2=C(O1)N=CS2 | CN(c1cc2scnc2o1)C1CC1 | false | CC(C1CC1)C1CC2CCCC2C1 | c1nc2oc(NC3CC3)cc2s1 | 194.259 | 53.311 | 2.4879 | 4 | 0 | 23 | 29.27 |
CC1=NC2=C(CC3=C(O)OC=C23)S1 | Cc1nc2c(s1)Cc1c-2coc1O | false | CC1CC2CC3C(C)CCC3C2C1 | c1nc2c(s1)Cc1cocc1-2 | 193.227 | 49.0238 | 2.32132 | 4 | 1 | 20 | 46.26 |
CC(C)=C1OCCC1(O)S(C)(=O)=O | CC(C)=C1OCCC1(O)S(C)(=O)=O | true | CC(C)C1CCCC1(C)C(C)(C)C | C=C1CCCO1 | 206.263 | 48.7366 | 0.4338 | 4 | 1 | 27 | 63.6 |
NCC1ONS(=O)(=O)C2(N)C(O)C12 | NCC1ONS(=O)(=O)C2(N)C(O)C12 | true | CCC1CCC(C)(C)C2(C)C(C)C12 | O=S1(=O)NOCC2CC21 | 209.227 | 42.3981 | -3.176 | 6 | 4 | 24 | 127.67 |
CN1CC2(O)C(=O)NN=C2S1(=O)=O | CN1CC2(O)C(=O)NN=C2S1(=O)=O | true | CC1CC2(C)C(C)CCC2C1(C)C | O=C1NN=C2C1CNS2(=O)=O | 205.195 | 42.0773 | -2.564 | 5 | 2 | 20 | 99.07 |
NC1=C(CC(=NO)C2CO2)SC=C1 | Nc1ccsc1CC(=NO)C1CO1 | false | CCC(CC1CCCC1C)C1CC1 | N=C(Cc1cccs1)C1CO1 | 198.247 | 51.3969 | 1.1018 | 5 | 2 | 23 | 71.14 |
CNC(=S)N1N(C)CC2=NOC=C12 | CNC(=S)N1c2conc2CN1C | false | CCC(C)C1C(C)CC2CCCC21 | c1onc2c1NNC2 | 198.251 | 52.1067 | 0.3457 | 4 | 1 | 23 | 44.54 |
NC(=O)C(=C)N1SC(=O)C=C1C=O | C=C(C(N)=O)n1sc(=O)cc1C=O | false | CCC1CC(C)CC1C(C)C(C)C | O=c1cc[nH]s1 | 198.203 | 48.4909 | -0.3217 | 5 | 1 | 19 | 82.16 |
CCNC1CC1N1SC(=N)NC1=O | CCNC1CC1n1sc(=N)[nH]c1=O | false | CCCC1CC1C1CC(C)CC1C | N=c1[nH]c(=O)n(C2CC2)s1 | 200.267 | 49.9031 | -0.35973 | 5 | 3 | 25 | 73.67 |
C1NC2(COC1C=C2)C1=NC=CS1 | C1=CC2(c3nccs3)COC1CN2 | false | C1CCC(C23CCC(CC2)CC3)C1 | C1=CC2(c3nccs3)COC1CN2 | 194.259 | 50.6747 | 0.8966 | 4 | 1 | 23 | 34.15 |
CNC1=CN2C=NC(C)(C)C2=C1Cl | CNc1cn2c(c1Cl)C(C)(C)N=C2 | false | CCC1CC2CCC(C)(C)C2C1C | C1=NCc2cccn21 | 197.669 | 55.9047 | 2.3083 | 3 | 1 | 25 | 29.32 |
NC1C(CCC1=C)C1=C(O)SC=C1 | C=C1CCC(c2ccsc2O)C1N | false | CC1CCC(C2CCCC2C)C1C | C=C1CCC(c2ccsc2)C1 | 195.287 | 55.0742 | 2.2146 | 3 | 2 | 26 | 46.25 |
CC1CC(O)C2=CSN=C2CN1C | CC1CC(O)c2csnc2CN1C | false | CC1CC(C)C2CCCC2CC1C | c1snc2c1CCCNC2 | 198.291 | 52.6198 | 1.4005 | 4 | 1 | 27 | 36.36 |
O=S1(=O)N=CN2C1C1OCC2CO1 | O=S1(=O)N=CN2C3COC(OC3)C21 | false | CC1(C)CCC2C3CCC(CC3)C21 | O=S1(=O)N=CN2C3COC(OC3)C21 | 204.207 | 42.5188 | -1.2587 | 5 | 0 | 21 | 68.2 |
CCCC(=NO)S(=O)(=O)CC(C)O | CCCC(=NO)S(=O)(=O)CC(C)O | true | CCCC(CC)C(C)(C)CC(C)C | 209.267 | 49.5971 | 0.3698 | 5 | 2 | 28 | 86.96 | |
C=NN1SC(CCCC#C)=CC1=N | C#CCCCc1cc(=N)n(N=C)s1 | false | CCCCCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 193.275 | 54.8817 | 1.44867 | 4 | 1 | 24 | 41.14 |
CC1C2C(=O)C=CC2=CN1C(N)=S | CC1C2C(=O)C=CC2=CN1C(N)=S | true | CC(C)C1CC2CCC(C)C2C1C | O=C1C=CC2=CNCC12 | 194.259 | 53.8064 | 0.5731 | 2 | 1 | 23 | 46.33 |
NC1=C(C=CS1)N(CC=C)CC#C | C#CCN(CC=C)c1ccsc1N | false | CCCC(CCC)C1CCCC1C | c1ccsc1 | 192.287 | 59.9744 | 1.9559 | 3 | 1 | 25 | 29.26 |
CC1=CC=C(ON2CCNC2=S)S1 | Cc1ccc(ON2CCNC2=S)s1 | false | CC1CCC(CC2CCCC2C)C1 | S=C1NCCN1Oc1cccs1 | 214.315 | 56.9907 | 1.54042 | 3 | 1 | 23 | 24.5 |
OS(=O)(=O)C1=CC(=O)CC(=C)C1=O | C=C1CC(=O)C=C(S(=O)(=O)O)C1=O | false | CC1CC(C)C(C)C(C(C)(C)C)C1 | C=C1CC(=O)C=CC1=O | 202.187 | 43.4026 | -0.1438 | 4 | 1 | 19 | 88.51 |
CC1=CCC2CC2NC(=S)N(O)C1 | CC1=CCC2CC2NC(=S)N(O)C1 | true | CC1CCC2CC2CC(C)C(C)C1 | S=C1NCC=CCC2CC2N1 | 198.291 | 54.4952 | 1.2906 | 2 | 2 | 27 | 35.5 |
O=CC1=C2C=CNN2CS(=O)(=O)N1 | O=CC1=C2C=CNN2CS(=O)(=O)N1 | true | CCC1CC(C)(C)CC2CCCC12 | O=S1(=O)CN2NC=CC2=CN1 | 201.207 | 44.1272 | -1.3787 | 5 | 2 | 20 | 78.51 |
CN=C(CC1=CC(N)=NS1)NC=O | CN=C(Cc1cc(N)ns1)NC=O | false | CCCC(CC)CC1CCC(C)C1 | c1cnsc1 | 198.251 | 52.7891 | 0.0421 | 5 | 2 | 23 | 80.37 |
ON1C=CC2=C1C(Cl)=C(C=C)N=C2 | C=Cc1ncc2ccn(O)c2c1Cl | false | CCC1CCC2CCC(C)C2C1C | c1cc2[nH]ccc2cn1 | 194.621 | 52.0185 | 2.57 | 3 | 1 | 20 | 38.05 |
CCC1NC2=CN=NC(=O)C(Cl)=C12 | CCC1Nc2cnnc(=O)c(Cl)c21 | false | CCC1CC2CCCC(C)C(C)C12 | O=c1cc2c(cnn1)NC2 | 197.625 | 49.9667 | 1.3668 | 4 | 1 | 21 | 54.88 |
S=C1NN=CC2CCC3CCC3N12 | S=C1NN=CC2CCC3CCC3N12 | true | CC1CCCC2CCC3CCC3C12 | S=C1NN=CC2CCC3CCC3N12 | 195.291 | 55.5987 | 1.1033 | 2 | 1 | 26 | 27.63 |
C1CC23CC(CN1C2)C1=C3N=CS1 | c1nc2c(s1)C1CN3CCC2(C1)C3 | false | C1CC2C3CC4CCC(C4)(C3)C2C1 | c1nc2c(s1)C1CN3CCC2(C1)C3 | 192.287 | 52.207 | 1.5875 | 3 | 0 | 25 | 16.13 |
CC(CC(C)C(=O)S(N)(=O)=O)C=C | C=CC(C)CC(C)C(=O)S(N)(=O)=O | false | CCC(C)CC(C)C(C)C(C)(C)C | 205.279 | 51.2562 | 0.6498 | 3 | 1 | 28 | 77.23 | |
CC1=CC(=C)CCNC(=S)NOC1 | C=C1C=C(C)CONC(=S)NCC1 | false | CC1CCCC(C)CC(C)CCC1 | C=C1C=CCONC(=S)NCC1 | 198.291 | 57.2024 | 1.2883 | 2 | 2 | 27 | 33.29 |
CCN1C(=CC=NO)C=CS1(=O)=O | CCN1C(=CC=NO)C=CS1(=O)=O | true | CCCCC1CCC(C)(C)C1CC | C=C1C=CS(=O)(=O)N1 | 202.235 | 48.8013 | 0.5093 | 4 | 1 | 23 | 69.97 |
OCCC1=C(CC#CC=C)C=NS1 | C=CC#CCc1cnsc1CCO | false | CCCCCC1CCCC1CCC | c1cnsc1 | 193.271 | 54.5808 | 1.4098 | 3 | 1 | 24 | 33.12 |
CC1C=C2NC(=S)N(N)C2C11CC1 | CC1C=C2NC(=S)N(N)C2C12CC2 | false | CC1CC2CC(C)C3(CC3)C2C1C | S=C1NC2=CCC3(CC3)C2N1 | 195.291 | 54.4621 | 0.7326 | 2 | 2 | 26 | 41.29 |
CN=C1SN=C2C(C)C=C(CO)N12 | CN=c1snc2n1C(CO)=CC2C | false | CCC1CCC2C(C)CC(CC)C12 | N=c1snc2n1C=CC2 | 197.263 | 51.3648 | 0.4254 | 5 | 1 | 24 | 50.41 |
CC1CN(C=O)N2C(=S)NC3CC123 | CC1CN(C=O)N2C(=S)NC3CC132 | false | CCC1CC(C)C23CC2CC(C)C13 | S=C1NC2CC23CCNN13 | 197.263 | 50.6427 | -0.2893 | 2 | 1 | 24 | 35.58 |
CC1=C(NC2=NSC(O)=C12)[N+]([O-])=O | Cc1c([N+](=O)[O-])[nH]c2nsc(O)c12 | false | CC(C)C1CC2CCC(C)C2C1C | c1cc2csnc2[nH]1 | 199.191 | 47.0269 | 1.54662 | 5 | 2 | 18 | 92.05 |
C1C2CC=CCC2N1C1=CSC=N1 | C1=CCC2C(C1)CN2c1cscn1 | false | C1CCC2C(C1)CC2C1CCCC1 | C1=CCC2C(C1)CN2c1cscn1 | 192.287 | 55.112 | 2.2979 | 3 | 0 | 25 | 16.13 |
CC(=CC1CCOC1)C1=CC=NS1 | CC(=CC1CCOC1)c1ccns1 | false | CC(CC1CCCC1)C1CCCC1 | C(=CC1CCOC1)c1ccns1 | 195.287 | 54.691 | 2.5829 | 3 | 0 | 26 | 22.12 |
NCC1CC=CC2=C1CNC(=S)N2 | NCC1CC=CC2=C1CNC(=S)N2 | true | CCC1CCCC2CC(C)CCC12 | S=C1NCC2=C(C=CCC2)N1 | 195.291 | 57.0638 | 0.253 | 2 | 3 | 26 | 50.08 |
CC12CC(C1)OCCS(=O)(=O)NC2 | CC12CNS(=O)(=O)CCOC(C1)C2 | false | CC1(C)CCCC2CC(C)(CC1)C2 | O=S1(=O)CCOC2CC(CN1)C2 | 205.279 | 48.8705 | 0.1047 | 3 | 1 | 28 | 55.4 |
OC1C2N(C=O)C(=S)NC2=CC1=C | C=C1C=C2NC(=S)N(C=O)C2C1O | false | CCC1C(C)CC2CC(C)C(C)C21 | C=C1C=C2NC(=S)NC2C1 | 196.231 | 50.6545 | -0.4839 | 3 | 2 | 21 | 52.57 |
CCC1=NC(CCC=NO)=C(N)S1 | CCc1nc(CCC=NO)c(N)s1 | false | CCCCCC1CC(CC)CC1C | c1cscn1 | 199.279 | 54.5039 | 1.6803 | 5 | 2 | 26 | 71.5 |
CCC1=C(Cl)C=CC(O)=CC1=NC | CCc1c(Cl)ccc(O)cc1=NC | false | CCC1CC(C)CCC(C)C1CC | N=c1cccccc1 | 197.665 | 53.9818 | 2.1385 | 2 | 1 | 25 | 32.59 |
CC1=C(C#C)N(N=CN=C1)C(N)=S | C#CC1=C(C)C=NC=NN1C(N)=S | false | CCC1C(C)CCCCC1C(C)C | C1=CNN=CN=C1 | 192.247 | 57.1414 | 0.4669 | 3 | 1 | 21 | 53.98 |
CC1(NC1CCO)C=CNC(N)=S | CC1(C=CNC(N)=S)NC1CCO | false | CCCC1CC1(C)CCCC(C)C | C1CN1 | 201.295 | 56.0926 | -0.5538 | 3 | 4 | 28 | 80.22 |
CNS(=O)(=O)C(N)C(C)C=NN=C | C=NN=CC(C)C(N)S(=O)(=O)NC | false | CCCCC(C)C(C)C(C)(C)CC | 206.271 | 53.1599 | -0.8571 | 5 | 2 | 27 | 96.91 | |
NN1C=NC2=C(NO)C=CC(Cl)=C12 | Nn1cnc2c(NO)ccc(Cl)c21 | false | CCC1CCC(C)C2C(C)CCC12 | c1ccc2[nH]cnc2c1 | 198.613 | 50.3026 | 1.2046 | 5 | 3 | 20 | 76.1 |
CC(NS(=O)(=O)C=C)(C#N)C1CN1 | C=CS(=O)(=O)NC(C)(C#N)C1CN1 | false | CCC(C)(C)CC(C)(CC)C1CC1 | C1CN1 | 201.251 | 48.0612 | -0.69662 | 4 | 2 | 24 | 91.9 |
CCN1CC2C(N)CN=C2NC1=S | CCN1CC2C(=NCC2N)NC1=S | false | CCC1CC2C(C)CCC2CC1C | S=C1NCC2CCN=C2N1 | 198.295 | 56.7481 | -0.448 | 3 | 2 | 27 | 53.65 |
CC1=C(SN=N1)C(C#C)S(O)(=O)=O | C#CC(c1snnc1C)S(=O)(=O)O | false | CCC(C1CCCC1C)C(C)(C)C | c1csnn1 | 218.259 | 47.7686 | 0.40862 | 5 | 1 | 19 | 80.15 |
OC1=C(Cl)C=CN1C1=NOC2CC12 | Oc1c(Cl)ccn1C1=NOC2CC12 | false | CC1CCC(C2CCC3CC32)C1C | c1ccn(C2=NOC3CC23)c1 | 198.609 | 46.9198 | 1.4274 | 4 | 1 | 20 | 46.75 |
NC(C=C)C1=CC2=C(N1)SC(=O)O2 | C=CC(N)c1cc2oc(=O)sc2[nH]1 | false | CCC(C)C1CC2CC(C)CC2C1 | O=c1oc2cc[nH]c2s1 | 196.231 | 51.8371 | 1.3684 | 4 | 2 | 21 | 72.02 |
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