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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1CCC2C(=C)CC(N1)S2(=O)=O | C=C1CC2NC(C)CCC1S2(=O)=O | false | CC1CCC2C(C)CC(C1)C2(C)C | C=C1CC2NCCCC1S2(=O)=O | 201.291 | 52.0845 | 0.8277 | 3 | 1 | 28 | 46.17 |
NC1=NON=C1C#CC1=CC=CS1 | Nc1nonc1C#Cc1cccs1 | false | CC1CCCC1CCC1CCCC1 | C(#Cc1cccs1)c1cnon1 | 191.215 | 49.0094 | 1.1131 | 5 | 1 | 18 | 64.94 |
CN=NC1=CNC=C(C)NS1(=O)=O | CN=NC1=CNC=C(C)NS1(=O)=O | true | CCCC1CCCC(C)CC1(C)C | O=S1(=O)C=CNC=CN1 | 202.239 | 47.8112 | 0.2512 | 5 | 2 | 23 | 82.92 |
N=CN1NC2C(CNCS2(=O)=O)=C1 | N=CN1C=C2CNCS(=O)(=O)C2N1 | false | CCC1CC2CCCC(C)(C)C2C1 | O=S1(=O)CNCC2=CNNC21 | 202.239 | 47.4189 | -1.40083 | 5 | 3 | 23 | 85.29 |
CC1=CC2(CC1)C1CNS(=O)(=O)N21 | CC1=CC2(CC1)C1CNS(=O)(=O)N12 | false | CC1CCC2(C1)C1CCC(C)(C)C12 | O=S1(=O)NCC2N1C21C=CCC1 | 200.263 | 48.2715 | -0.0025 | 2 | 1 | 25 | 49.18 |
N=C1SNC(COC2CC2)=C1C=O | N=c1s[nH]c(COC2CC2)c1C=O | false | CCC1C(C)CCC1CCC1CC1 | N=c1cc(COC2CC2)[nH]s1 | 198.247 | 47.7229 | 1.04717 | 4 | 2 | 23 | 65.94 |
CC1CCCC1=CC1=CSC=C1C | Cc1cscc1C=C1CCCC1C | false | CC1CCCC1CC1CCCC1C | C(=C1CCCC1)c1ccsc1 | 192.327 | 60.048 | 4.25992 | 1 | 0 | 29 | 0 |
CC1(C)CC2C(N1)C1=NSC(=N)N21 | CC1(C)CC2C(N1)c1nsc(=N)n12 | false | CC1CCC2C3CC(C)(C)CC3C12 | N=c1snc2n1C1CCNC21 | 196.279 | 49.5684 | 0.79177 | 5 | 2 | 25 | 53.7 |
CC1=CN(CC(O)C1O)C(=S)NO | CC1=CN(C(=S)NO)CC(O)C1O | false | CCC(C)C1CC(C)C(C)C(C)C1 | C1=CNCCC1 | 204.251 | 49.9968 | -0.8087 | 4 | 4 | 25 | 75.96 |
COC1=C(CCO)SC(=N1)C(C)=O | COc1nc(C(C)=O)sc1CCO | false | CCCC1CC(C(C)C)CC1CC | c1cscn1 | 201.247 | 49.4603 | 0.8891 | 5 | 1 | 24 | 59.42 |
CC1ONC(=N)NS(=O)(=O)CC=C1 | CC1C=CCS(=O)(=O)NC(=N)NO1 | false | CC1CCCC(C)(C)CC(C)CC1 | N=C1NOCC=CCS(=O)(=O)N1 | 205.239 | 47.4719 | -0.67993 | 4 | 3 | 24 | 91.28 |
CS(=O)(=O)C(CC1(CO)CO1)C#C | C#CC(CC1(CO)CO1)S(C)(=O)=O | false | CCC(CC1(CC)CC1)C(C)(C)C | C1CO1 | 204.247 | 47.8506 | -0.8158 | 4 | 1 | 25 | 66.9 |
CC1COC2C3CC(C3N1)S2(=O)=O | CC1COC2C3CC(C3N1)S2(=O)=O | true | CC1CCC2C3CC(C3C1)C2(C)C | O=S1(=O)C2CC3C2NCCOC31 | 203.263 | 46.9405 | -0.4937 | 4 | 1 | 26 | 55.4 |
CC1CS(=O)(=O)N(NCCN)C1=O | CC1CS(=O)(=O)N(NCCN)C1=O | true | CCCCC1C(C)C(C)CC1(C)C | O=C1CCS(=O)(=O)N1 | 207.255 | 46.8539 | -1.7422 | 5 | 2 | 26 | 92.5 |
CCOC(C)(C)S(=O)(=O)C1COC1 | CCOC(C)(C)S(=O)(=O)C1COC1 | true | CCCC(C)(C)C(C)(C)C1CCC1 | C1COC1 | 208.279 | 49.2318 | 0.5726 | 4 | 0 | 29 | 52.6 |
NN1C(CCCO)=CC2=C1SC=C2 | Nn1c(CCCO)cc2ccsc21 | false | CCCCC1CC2CCCC2C1C | c1cc2ccsc2[nH]1 | 196.275 | 55.3722 | 1.3415 | 4 | 2 | 25 | 51.18 |
CCN(C)S(=O)(=O)CC(=O)CC=O | CCN(C)S(=O)(=O)CC(=O)CC=O | true | CCCC(C)CC(C)(C)C(C)CC | 207.251 | 47.7788 | -0.574 | 4 | 0 | 26 | 71.52 | |
NCCN1C2=C(NCC1=O)SC=C2 | NCCN1C(=O)CNc2sccc21 | false | CCCC1C(C)CCC2CCCC21 | O=C1CNc2sccc2N1 | 197.263 | 54.2161 | 0.4653 | 4 | 2 | 24 | 58.36 |
CC(=NN)C1=CC(Cl)=C2OC=NN12 | CC(=NN)c1cc(Cl)c2ocnn12 | false | CCC(C)C1CC(C)C2CCCC21 | c1cc2ocnn2c1 | 198.613 | 48.8664 | 1.2634 | 5 | 1 | 20 | 68.82 |
C=C1CC2=C(NC(=O)N1)OC(=O)S2 | C=C1Cc2sc(=O)oc2NC(=O)N1 | false | CC1CC(C)CC2CC(C)CC2C1 | C=C1Cc2sc(=O)oc2NC(=O)N1 | 198.203 | 47.8534 | 0.8926 | 4 | 2 | 19 | 71.34 |
O=C1ON=C(S1)C1C2CC(=O)C1N2 | O=C1CC2NC1C2c1noc(=O)s1 | false | CC1CCC(C2C3CC(C)C2C3)C1 | O=C1CC2NC1C2c1noc(=O)s1 | 198.203 | 43.7267 | -0.5069 | 6 | 1 | 19 | 72.2 |
S=C1NCC2OC3C=CCC3=C2N1 | S=C1NCC2OC3C=CCC3=C2N1 | true | CC1CCC2CC3CCCC3C2C1 | S=C1NCC2OC3C=CCC3=C2N1 | 194.259 | 53.1804 | 0.4455 | 2 | 2 | 23 | 33.29 |
CN1C2CC22CC(=C)CC2S1(=O)=O | C=C1CC2C3(C1)CC3N(C)S2(=O)=O | false | CC1CC2C(C)(C)C(C)C3CC32C1 | C=C1CC2C3(C1)CC3NS2(=O)=O | 199.275 | 49.6828 | 0.7389 | 2 | 0 | 26 | 37.38 |
CN=CNN1C=CC(Cl)=C1NC=O | CN=CNn1ccc(Cl)c1NC=O | false | CCCCC1CCC(C)C1CCC | c1cc[nH]c1 | 200.629 | 52.9054 | 0.9114 | 3 | 2 | 22 | 58.42 |
CC1CC2C(N)C3(CO3)S(=O)(=O)N12 | CC1CC2C(N)C3(CO3)S(=O)(=O)N12 | true | CC1CC2C1C(C)(C)C1(CC1)C2C | O=S1(=O)N2CCC2CC12CO2 | 204.251 | 45.2842 | -1.1536 | 4 | 1 | 25 | 75.93 |
CC1NC1C1=C(C=CS1)C1COC1 | CC1NC1c1sccc1C1COC1 | false | CC1CC1C1CCCC1C1CCC1 | c1cc(C2COC2)c(C2CN2)s1 | 195.287 | 53.2177 | 1.8947 | 3 | 1 | 26 | 31.17 |
O=S1(=O)CNCC2OC3CC(C3)C12 | O=S1(=O)CNCC2OC3CC(C3)C21 | false | CC1(C)CCCC2CC3CC(C3)C21 | O=S1(=O)CNCC2OC3CC(C3)C21 | 203.263 | 46.9625 | -0.4921 | 4 | 1 | 26 | 55.4 |
COS(=O)(=O)C1C=CC2(C)CCC12 | COS(=O)(=O)C1C=CC2(C)CCC12 | true | CCC(C)(C)C1CCC2(C)CCC12 | C1=CC2CCC2C1 | 202.275 | 49.6878 | 1.3173 | 3 | 0 | 27 | 43.37 |
CC1(C)C2C(C#N)C2C2=C1N=CS2 | CC1(C)c2ncsc2C2C(C#N)C21 | false | CCC1C2C3CCCC3C(C)(C)C12 | c1nc2c(s1)C1CC1C2 | 190.271 | 50.474 | 2.28748 | 3 | 0 | 23 | 36.68 |
CC(C=C)C1=C(CO)C(C)=C(N)S1 | C=CC(C)c1sc(N)c(C)c1CO | false | CCC(C)C1CC(C)C(C)C1CC | c1ccsc1 | 197.303 | 58.0032 | 2.42052 | 3 | 2 | 28 | 46.25 |
COC1=NC2=CSC(C#N)=C2C1=C | C=C1C(OC)=Nc2csc(C#N)c21 | false | CCC1CC2CCC(CC)C2C1C | C=C1C=Nc2cscc21 | 190.227 | 52.172 | 2.32298 | 4 | 0 | 19 | 45.38 |
COC(=N)N1C=CC=C(Cl)C1=NO | COC(=N)n1cccc(Cl)c1=NO | false | CCC(C)C1CCCC(C)C1CC | N=c1cccc[nH]1 | 201.613 | 46.9252 | 0.86067 | 5 | 2 | 21 | 70.6 |
CNN1NC=C(Cl)C1=NCCC#N | CNn1[nH]cc(Cl)c1=NCCC#N | false | CCCCCC1C(C)CCC1CC | N=c1cc[nH][nH]1 | 199.645 | 49.7374 | 0.45728 | 4 | 2 | 23 | 68.9 |
NC1=CC2=C(OC3=CCC(=N)N23)S1 | N=C1CC=C2Oc3sc(N)cc3N12 | false | CC1CC2CC3CCC(C)C3C2C1 | N=C1CC=C2Oc3sccc3N12 | 193.231 | 52.2651 | 1.75147 | 4 | 2 | 20 | 62.34 |
COC1=C(SC=C1)C1=NNC(=N)S1 | COc1ccsc1-c1n[nH]c(=N)s1 | false | CCC1CCCC1C1CCC(C)C1 | N=c1[nH]nc(-c2cccs2)s1 | 213.287 | 52.1844 | 1.68777 | 5 | 2 | 20 | 61.76 |
COC1=CC(OC(N)=N)=C(S1)C#C | C#Cc1sc(OC)cc1OC(=N)N | false | CCC1CC(CC)C(CC(C)C)C1 | c1ccsc1 | 196.231 | 51.3481 | 1.01027 | 4 | 2 | 21 | 68.33 |
N=C1NC=CN(C=C1)S(=O)(=O)C#C | C#CS(=O)(=O)N1C=CNC(=N)C=C1 | false | CCC(C)(C)C1CCCC(C)CC1 | N=C1C=CNC=CN1 | 197.219 | 48.7342 | -0.22573 | 3 | 2 | 20 | 73.26 |
NCC1(NCC2=C1OC=C2Cl)C#C | C#CC1(CN)NCc2c(Cl)coc21 | false | CCC1(CC)CCC2C(C)CCC21 | c1cc2c(o1)CNC2 | 196.637 | 50.1231 | 0.8234 | 3 | 2 | 22 | 51.19 |
CC1C(N=CN)C2=CSN=C2C1=O | CC1C(=O)c2nscc2C1N=CN | false | CCCC1C(C)C(C)C2CCCC12 | O=C1CCc2csnc21 | 195.247 | 51.0289 | 1.0036 | 4 | 1 | 22 | 68.34 |
NN=C1NCCC2C1=CNS2(=O)=O | NN=C1NCCC2C1=CNS2(=O)=O | true | CCC1CCCC2C1CCC2(C)C | N=C1NCCC2C1=CNS2(=O)=O | 202.239 | 48.1686 | -1.5626 | 4 | 3 | 23 | 96.58 |
CCN1C(=CC)C2C(N2C)S1(=O)=O | CC=C1C2C(N2C)S(=O)(=O)N1CC | false | CCC1C2C(C)C2C(C)(C)C1CC | C=C1NS(=O)(=O)C2NC12 | 202.279 | 50.3958 | 0.1956 | 3 | 0 | 27 | 40.39 |
ClC1=C2NC(OC=C)=CN2SC1=O | C=COc1cn2sc(=O)c(Cl)c2[nH]1 | false | CCCC1CC2CC(C)C(C)C2C1 | O=c1cc2[nH]ccn2s1 | 216.649 | 51.7297 | 1.8648 | 4 | 1 | 18 | 46.5 |
CCC(O)=C1N(C=O)C(=S)NC1=O | CCC(O)=C1C(=O)NC(=S)N1C=O | false | CCC(C)C1C(C)CC(C)C1CC | C=C1NC(=S)NC1=O | 200.219 | 48.5895 | 0.0391 | 4 | 2 | 21 | 69.64 |
CC1NC(=S)N2C(COC2=C1)=NN | CC1C=C2OCC(=NN)N2C(=S)N1 | false | CCC1CCC2CC(C)CC(C)C12 | N=C1COC2=CCNC(=S)N12 | 198.251 | 52.6921 | -0.2912 | 4 | 2 | 23 | 62.88 |
CN(CC1(CN)CS(=O)(=O)O1)N=C | C=NN(C)CC1(CN)CS(=O)(=O)O1 | false | CCC(C)CC1(CC)CC(C)(C)C1 | O=S1(=O)CCO1 | 207.255 | 48.8362 | -1.4087 | 6 | 1 | 26 | 84.99 |
CC(C)(C=O)C1CC=NNS1(=O)=O | CC(C)(C=O)C1CC=NNS1(=O)=O | true | CCC(C)(C)C1CCCCC1(C)C | O=S1(=O)CCC=NN1 | 204.251 | 48.7975 | -0.111 | 4 | 1 | 25 | 75.6 |
NN1C=C(Cl)C(NC2=NOCC2)=C1 | Nn1cc(Cl)c(NC2=NOCC2)c1 | false | CC1CC(C)C(CC2CCCC2)C1 | c1cc(NC2=NOCC2)c[nH]1 | 200.629 | 51.2191 | 1.001 | 5 | 2 | 22 | 64.57 |
CN=C(C#N)N(C)C1CCS1(=O)=O | CN=C(C#N)N(C)C1CCS1(=O)=O | true | CCC(CC)C(C)C1CCC1(C)C | O=S1(=O)CCC1 | 201.251 | 48.9268 | -0.38532 | 4 | 0 | 24 | 73.53 |
CC(=O)N1CCNC(=S)N1CC#N | CC(=O)N1CCNC(=S)N1CC#N | true | CCCC1C(C)CCCC1C(C)C | S=C1NCCNN1 | 198.251 | 50.3067 | -0.53642 | 3 | 1 | 23 | 59.37 |
ON=C1CNCC=CS(=O)(=O)CN1 | O=S1(=O)C=CCNCC(=NO)NC1 | false | CCC1CCCCCC(C)(C)CC1 | N=C1CNCC=CS(=O)(=O)CN1 | 205.239 | 48.1537 | -1.1471 | 5 | 3 | 24 | 90.79 |
NCC1=C(CO)NC(NC(N)=S)=C1 | NCc1cc(NC(N)=S)[nH]c1CO | false | CCC1CC(CC(C)C)CC1CC | c1cc[nH]c1 | 200.267 | 55.015 | -0.3788 | 3 | 5 | 25 | 100.09 |
CC1CC(=CCN2CC12)S(C)(=O)=O | CC1CC(S(C)(=O)=O)=CCN2CC12 | false | CC1CC(C(C)(C)C)CCC2CC12 | C1=CCN2CC2CC1 | 201.291 | 52.0688 | 0.6389 | 3 | 0 | 28 | 37.15 |
CC1(OC(=O)C1C=C)C1=NSC=C1 | C=CC1C(=O)OC1(C)c1ccsn1 | false | CCC1C(C)CC1(C)C1CCCC1 | O=C1CC(c2ccsn2)O1 | 195.243 | 49.245 | 1.7173 | 4 | 0 | 22 | 39.19 |
OCCC1=CC(=C)C(CO)S1(=O)=O | C=C1C=C(CCO)S(=O)(=O)C1CO | false | CCCC1CC(C)C(CC)C1(C)C | C=C1C=CS(=O)(=O)C1 | 204.247 | 48.7194 | -0.4018 | 4 | 2 | 25 | 74.6 |
C=COC1=CC(=O)S(=O)(=O)N2CC12 | C=COC1=CC(=O)S(=O)(=O)N2CC12 | true | CCCC1CC(C)C(C)(C)C2CC12 | O=C1C=CC2CN2S1(=O)=O | 201.203 | 43.7858 | -0.4154 | 4 | 0 | 20 | 63.45 |
CC1=C(OC2=CC3NC3C2)SN=N1 | Cc1nnsc1OC1=CC2NC2C1 | false | CC1CCCC1CC1CC2CC2C1 | C1=C(Oc2cnns2)CC2NC12 | 195.247 | 48.6857 | 0.85332 | 5 | 1 | 22 | 56.95 |
NN=C(CC1=COC(N)=C1Cl)C=C | C=CC(Cc1coc(N)c1Cl)=NN | false | CCC(CC)CC1CCC(C)C1C | c1ccoc1 | 199.641 | 53.6538 | 1.5584 | 4 | 2 | 23 | 77.54 |
NCC12CC1ON(C=N)C(=S)NC2 | N=CN1OC2CC2(CN)CNC1=S | false | CCC1CC2CC2(CC)CCC1C | S=C1NCC2CC2ON1 | 200.267 | 52.2008 | -0.56743 | 4 | 3 | 25 | 74.37 |
CCN1CCN=CN1C(=S)N(C)O | CCN1CCN=CN1C(=S)N(C)O | true | CCC1CCCCC1C(C)C(C)C | C1=NCCNN1 | 202.283 | 54.5925 | 0.1731 | 4 | 1 | 27 | 42.31 |
O=S1(=O)NC2C3NCC1C1OC1C23 | O=S1(=O)NC2C3NCC1C1OC1C32 | false | CC1(C)CC2C3CCC1C1CC1C32 | O=S1(=O)NC2C3NCC1C1OC1C32 | 202.235 | 43.5732 | -1.9744 | 4 | 2 | 23 | 70.73 |
C1CC11CN(C2CC12)C1=NN=NS1 | C1C2C1C1(CC1)CN2c1nnns1 | false | C1CCC(C2CC3(CC3)C3CC23)C1 | C1C2C1C1(CC1)CN2c1nnns1 | 194.263 | 48.612 | 0.9218 | 5 | 0 | 23 | 41.91 |
N#CC1=NSC(=N1)C1CCOC=C1 | N#Cc1nsc(C2C=COCC2)n1 | false | CCC1CCC(C2CCCCC2)C1 | C1=CC(c2ncns2)CCO1 | 193.231 | 47.074 | 1.42738 | 5 | 0 | 20 | 58.8 |
CCC1=CSC2=C1CON=CC2N | CCc1csc2c1CON=CC2N | false | CCC1CCC2C(C)CCCCC12 | C1=NOCc2ccsc2C1 | 196.275 | 53.9064 | 1.8263 | 4 | 1 | 25 | 47.61 |
CC1=C(Cl)C(=N)C(CO)=NC(=N)N1 | Cc1[nH]c(=N)nc(CO)c(=N)c1Cl | false | CCC1CC(C)CC(C)C(C)C1C | N=c1cc[nH]c(=N)nc1 | 200.629 | 45.9669 | -0.17724 | 4 | 4 | 22 | 96.61 |
CNC1=C2C=C(NN2C(=N)S1)C#C | C#Cc1cc2c(NC)sc(=N)n2[nH]1 | false | CCC1CC2C(C)CC(CC)C2C1 | N=c1scc2cc[nH]n12 | 192.247 | 52.9611 | 0.83137 | 4 | 3 | 21 | 56.08 |
CC=CC1(N)CS(=O)(=O)NC1C=C | C=CC1NS(=O)(=O)CC1(N)C=CC | false | CCCC1(C)CC(C)(C)CC1CC | O=S1(=O)CCCN1 | 202.279 | 52.6399 | -0.2524 | 3 | 2 | 27 | 72.19 |
CC1C(CN1N1SC(=N)N=C1)C#N | CC1C(C#N)CN1n1cnc(=N)s1 | false | CCC1CC(C2CCC(C)C2)C1C | N=c1ncn(N2CCC2)s1 | 195.251 | 47.6077 | -0.09605 | 6 | 1 | 22 | 68.7 |
CC1OC2=C(COC=C1)C=C(O)S2 | CC1C=COCc2cc(O)sc2O1 | false | CC1CCCCC2CC(C)CC2C1 | C1=COCc2ccsc2OC1 | 198.243 | 50.0028 | 2.2649 | 4 | 1 | 23 | 38.69 |
CCNC1=NS(=O)(=O)CCC=NO1 | CCNC1=NS(=O)(=O)CCC=NO1 | true | CCCC1CCCCCC(C)(C)C1 | O=S1(=O)CCC=NOC=N1 | 205.239 | 49.0925 | -0.3122 | 5 | 1 | 24 | 80.12 |
OC1=CC2=C(S1)C(=CN2)C(=N)C=C | C=CC(=N)c1c[nH]c2cc(O)sc12 | false | CCC(C)C1CCC2CC(C)CC21 | c1cc2sccc2[nH]1 | 192.243 | 54.8662 | 2.48887 | 3 | 3 | 21 | 59.87 |
CN1C(N)=C(N)C(Cl)=C(C=C)C1=O | C=Cc1c(Cl)c(N)c(N)n(C)c1=O | false | CCC1C(C)C(C)C(C)C(C)C1C | O=c1cccc[nH]1 | 199.641 | 55.6088 | 0.8461 | 4 | 2 | 23 | 74.04 |
NS(=O)(=O)C=CNC1CC1NC=N | N=CNC1CC1NC=CS(N)(=O)=O | false | CCCC1CC1CCCC(C)(C)C | C1CC1 | 204.255 | 49.4953 | -1.32673 | 4 | 4 | 25 | 108.07 |
O=S1(=O)NOC2C=COCC=CC12 | O=S1(=O)NOC2C=COCC=CC21 | false | CC1(C)CCC2CCCCCCC21 | O=S1(=O)NOC2C=COCC=CC21 | 203.219 | 44.9485 | -0.3117 | 4 | 1 | 22 | 64.63 |
CN(NC(N)=S)C(=O)C1CC1C#C | C#CC1CC1C(=O)N(C)NC(N)=S | false | CCC1CC1C(C)C(C)CC(C)C | C1CC1 | 197.263 | 53.1211 | -0.5377 | 2 | 2 | 24 | 58.36 |
CC1C2N=C3NC(=O)SN3CC12N | CC1C2N=C3NC(=O)SN3CC12N | true | CC1CC2CC3C(C)C3(C)CC2C1 | O=C1NC2=NC3CC3CN2S1 | 198.251 | 50.1341 | -0.2548 | 5 | 2 | 23 | 70.72 |
CC(C)(CN)C(N)C1=CC(Cl)=CS1 | CC(C)(CN)C(N)c1cc(Cl)cs1 | false | CCC(C)(C)C(C)C1CCC(C)C1 | c1ccsc1 | 218.753 | 59.0928 | 2.3862 | 3 | 2 | 28 | 52.04 |
CC1C2N1S(=O)(=O)C(=O)C(=C)C2=C | C=C1C(=C)C2C(C)N2S(=O)(=O)C1=O | false | CC1C(C)C(C)C(C)(C)C2C(C)C12 | C=C1C(=C)C2CN2S(=O)(=O)C1=O | 199.231 | 47.2958 | 0.0415 | 3 | 0 | 22 | 54.22 |
O=C1C=CS(=O)(=O)N=C1CC1CO1 | O=C1C=CS(=O)(=O)N=C1CC1CO1 | true | CC1CCC(C)(C)CC1CC1CC1 | O=C1C=CS(=O)(=O)N=C1CC1CO1 | 201.203 | 44.8588 | -0.3575 | 4 | 0 | 20 | 76.1 |
CCC1=CC(=NN)C2=C1C=C(C)S2 | CCC1=CC(=NN)c2sc(C)cc21 | false | CCC1CC(CC)C2CC(C)CC12 | N=C1C=Cc2ccsc21 | 192.287 | 58.0484 | 2.52632 | 3 | 1 | 25 | 38.38 |
CC1C23CC(C=C2)C(CS1(=O)=O)=C3 | CC1C23C=CC(C2)C(=C3)CS1(=O)=O | false | CC1C(C)(C)CC2CC13CCC2C3 | O=S1(=O)CC2=CC3(C=CC2C3)C1 | 196.271 | 51.0118 | 1.3058 | 2 | 0 | 25 | 34.14 |
CC1NN=C(CONC(N)=S)C=C1 | CC1C=CC(CONC(N)=S)=NN1 | false | CC(C)CCCC1CCC(C)CC1 | C1=CCNN=C1 | 200.267 | 55.0458 | -0.3449 | 4 | 3 | 25 | 71.67 |
CCN1CC(C=N1)C1=NC(=O)SN1 | CCN1CC(c2nc(=O)s[nH]2)C=N1 | false | CCC1CCC(C2CCC(C)C2)C1 | O=c1nc(C2C=NNC2)[nH]s1 | 198.251 | 51.2147 | 0.2363 | 5 | 1 | 23 | 61.35 |
NC12C(=C)COC11CC1OS2(=O)=O | C=C1COC23CC2OS(=O)(=O)C13N | false | CC1CCC23CC2CC(C)(C)C13C | C=C1COC23CC2OS(=O)(=O)C13 | 203.219 | 43.1512 | -0.9011 | 5 | 1 | 22 | 78.62 |
CNC1C(=CC)C(=O)C2=C1SC=N2 | CC=C1C(=O)c2ncsc2C1NC | false | CCC1C(C)C2CCCC2C1CC | C=C1Cc2scnc2C1=O | 194.259 | 52.0022 | 1.5462 | 4 | 1 | 23 | 41.99 |
NC12CNCC1N1C2=C(Cl)C=C1O | NC12CNCC1n1c(O)cc(Cl)c12 | false | CC1CC(C)C2C1C1CCCC12C | c1cc2n(c1)C1CNCC21 | 199.641 | 48.8789 | 0.159 | 4 | 3 | 23 | 63.21 |
CNCC1C(C=O)S(=O)(=O)N1C=C | C=CN1C(CNC)C(C=O)S1(=O)=O | false | CCCC1C(CC)C(C)(C)C1CC | O=S1(=O)CCN1 | 204.251 | 48.5225 | -1.0692 | 4 | 1 | 25 | 66.48 |
ClC1=CN=CC(=O)C=C1C(=C)C#C | C#CC(=C)c1cc(=O)cncc1Cl | false | CCC(C)C1CC(C)CCCC1C | O=c1ccccnc1 | 191.617 | 53.384 | 1.7416 | 2 | 0 | 19 | 29.96 |
CC1NS(=O)(=O)C(C)(C)C2C(N)C12 | CC1NS(=O)(=O)C(C)(C)C2C(N)C12 | true | CC1CC(C)(C)C(C)(C)C2C(C)C12 | O=S1(=O)CC2CC2CN1 | 204.295 | 50.5519 | -0.3402 | 3 | 2 | 29 | 72.19 |
CCCC1C(C(C)C)N(N)S1(=O)=O | CCCC1C(C(C)C)N(N)S1(=O)=O | true | CCCC1C(C(C)C)C(C)C1(C)C | O=S1(=O)CCN1 | 206.311 | 52.2682 | 0.6988 | 3 | 1 | 31 | 63.4 |
CCC(=O)C#CC1=CC(OC)=CS1 | CCC(=O)C#Cc1cc(OC)cs1 | false | CCC(C)CCC1CCC(CC)C1 | c1ccsc1 | 194.255 | 53.047 | 2.0873 | 3 | 0 | 23 | 26.3 |
OC1C=CC(C=C)=C1S(=O)(=O)C=C | C=CC1=C(S(=O)(=O)C=C)C(O)C=C1 | false | CCC1CCC(C)C1C(C)(C)CC | C1=CCC=C1 | 198.243 | 51.4866 | 0.9155 | 3 | 1 | 23 | 54.37 |
CC1C2C(O)S(=O)(=O)N(CC=C)N12 | C=CCN1N2C(C)C2C(O)S1(=O)=O | false | CCCC1C2C(C)C2C(C)C1(C)C | O=S1(=O)CC2CN2N1 | 204.251 | 46.9186 | -0.8761 | 4 | 1 | 25 | 60.62 |
CC1=C(SN=N1)C1=CNC=C1N=O | Cc1nnsc1-c1c[nH]cc1N=O | false | CCC1CCCC1C1CCCC1C | c1cc(-c2cnns2)c[nH]1 | 194.219 | 49.8877 | 2.23952 | 5 | 1 | 19 | 71 |
CNC(=S)NCC1NCC2CC1O2 | CNC(=S)NCC1NCC2CC1O2 | true | CCC(C)CCC1CCC2CC1C2 | C1NCC2CC1O2 | 201.295 | 54.7291 | -0.7904 | 3 | 3 | 28 | 45.32 |
CN1NS(=O)(=O)CNC2(CN)CC12 | CN1NS(=O)(=O)CNC2(CN)CC12 | true | CCC12CCC(C)(C)CC(C)C1C2 | O=S1(=O)CNC2CC2NN1 | 206.271 | 48.0116 | -2.2169 | 5 | 3 | 27 | 87.46 |
CCC(CNN=C)(OC)S(N)(=O)=O | C=NNCC(CC)(OC)S(N)(=O)=O | false | CCCCC(CC)(CC)C(C)(C)C | 209.271 | 50.6899 | -0.7672 | 5 | 2 | 28 | 93.78 | |
CN1C=CC(CC=C)C=CS1(=O)=O | C=CCC1C=CN(C)S(=O)(=O)C=C1 | false | CCCC1CCC(C)C(C)(C)CC1 | O=S1(=O)C=CCC=CN1 | 199.275 | 53.2668 | 1.4813 | 2 | 0 | 26 | 37.38 |
NC1C2OCC2C2=C1NC(S2)=NO | NC1c2[nH]c(=NO)sc2C2COC12 | false | CCC1CC2C(C)C3CCC3C2C1 | N=c1[nH]c2c(s1)C1COC1C2 | 199.235 | 45.4286 | -0.1381 | 5 | 3 | 22 | 83.63 |
CC(CC1=C(C)OC(=O)S1)=CC#C | C#CC=C(C)Cc1sc(=O)oc1C | false | CCCC(C)CC1CC(C)CC1C | O=c1occs1 | 194.255 | 53.886 | 2.13172 | 3 | 0 | 23 | 30.21 |
CC(N)C1C2(C)CC1(C)S(=O)(=O)O2 | CC(N)C1C2(C)CC1(C)S(=O)(=O)O2 | true | CC(C)C1C2(C)CC(C)(C)C1(C)C2 | O=S1(=O)OC2CC1C2 | 205.279 | 48.5712 | 0.2309 | 4 | 1 | 28 | 69.39 |
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