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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(=C)C1C2NC2C2=C(C)SC=C12 | C=C(C)C1c2csc(C)c2C2NC21 | false | CC(C)C1C2CC2C2C(C)CCC12 | c1scc2c1CC1NC21 | 191.299 | 56.2757 | 2.74272 | 2 | 1 | 26 | 21.94 |
CC12CC(=N)N(N)S(=O)(=O)C1C2O | CC12CC(=N)N(N)S(=O)(=O)C1C2O | true | CC1CC2(C)C(C)C2C(C)(C)C1C | N=C1CC2CC2S(=O)(=O)N1 | 205.239 | 45.1917 | -1.37773 | 5 | 3 | 24 | 107.48 |
CC1=NSC(CC2(CNC2)C#C)=C1 | C#CC1(Cc2cc(C)ns2)CNC1 | false | CCC1(CC2CCC(C)C2)CCC1 | c1cc(CC2CNC2)sn1 | 192.287 | 54.6907 | 1.21682 | 3 | 1 | 25 | 24.92 |
CC(C)CC1=C(O)C2=C(NN=N2)S1 | CC(C)Cc1sc2[nH]nnc2c1O | false | CC(C)CC1CC2CCCC2C1C | c1cc2nn[nH]c2s1 | 197.263 | 51.9725 | 1.9235 | 4 | 2 | 24 | 61.8 |
CC1(C)N2C(=S)NCCC12CC#C | C#CCC12CCNC(=S)N1C2(C)C | false | CCCC12CCCC(C)C1C2(C)C | S=C1NCCC2CN12 | 194.303 | 57.3167 | 1.1209 | 1 | 1 | 27 | 15.04 |
OC1CC11CC(=O)C=CNS1(=O)=O | O=C1C=CNS(=O)(=O)C2(C1)CC2O | false | CC1CCCC(C)(C)C2(C1)CC2C | O=C1C=CNS(=O)(=O)C2(CC2)C1 | 203.219 | 44.1743 | -1.1043 | 4 | 2 | 22 | 83.47 |
C#CCC=NN1CC1C1=CC=CS1 | C#CCC=NN1CC1c1cccs1 | false | CCCCCC1CC1C1CCCC1 | c1csc(C2CN2)c1 | 190.271 | 55.708 | 2.1139 | 3 | 0 | 23 | 15.37 |
CC1=CC=C2CCS(=O)(=O)N2C=C1 | CC1=CC=C2CCS(=O)(=O)N2C=C1 | true | CC1CCC2CCC(C)(C)C2CC1 | O=S1(=O)CCC2=CC=CC=CN21 | 197.259 | 51.2228 | 1.3794 | 2 | 0 | 24 | 37.38 |
CC1C(OC=C1C1=NC=CS1)=NO | CC1C(c2nccs2)=COC1=NO | false | CCC1CCC(C2CCCC2)C1C | N=C1CC(c2nccs2)=CO1 | 196.231 | 49.5615 | 1.938 | 5 | 1 | 21 | 54.71 |
CC1=NN=C(OC2COCC2O)S1 | Cc1nnc(OC2COCC2O)s1 | false | CC1CCC(CC2CCCC2C)C1 | c1nnc(OC2CCOC2)s1 | 202.235 | 45.8878 | -0.01498 | 6 | 1 | 23 | 64.47 |
CC1=C2NS(=O)(=O)C=C2C(=O)N=N1 | CC1=C2NS(=O)(=O)C=C2C(=O)N=N1 | true | CC1CCC(C)C2CC(C)(C)CC12 | O=C1N=NC=C2NS(=O)(=O)C=C12 | 199.191 | 42.7015 | 0.0272 | 4 | 1 | 18 | 87.96 |
CC1=C(N=C2SN=C(C#N)N12)C#C | C#Cc1nc2snc(C#N)n2c1C | false | CCC1CC2CCC(CC)C2C1C | c1cn2cnsc2n1 | 188.215 | 48.251 | 0.9522 | 5 | 0 | 17 | 53.98 |
CC1(CC1)C(=O)N1SC(C=C1)=NO | CC1(C(=O)n2ccc(=NO)s2)CC1 | false | CCC1CCC(C(C)C2(C)CC2)C1 | N=c1ccn(C(=O)C2CC2)s1 | 198.247 | 47.626 | 1.2798 | 5 | 1 | 23 | 54.59 |
O=S1(=O)NOC2CNC2C#CC=C1 | O=S1(=O)C=CC#CC2NCC2ON1 | false | CC1(C)CCCCC2CCC2CC1 | O=S1(=O)C=CC#CC2NCC2ON1 | 200.219 | 45.6352 | -1.2915 | 4 | 2 | 21 | 67.43 |
OC1CS(=O)(=O)C2(O)C=CC(=O)C12 | O=C1C=CC2(O)C1C(O)CS2(=O)=O | false | CC1CCC2(C)C1C(C)CC2(C)C | O=C1C=CC2C1CCS2(=O)=O | 204.203 | 42.3804 | -1.7806 | 5 | 2 | 21 | 91.67 |
CC(C)CN(C=N)N1SC=CC1=O | CC(C)CN(C=N)n1sccc1=O | false | CCC(CC(C)C)C1CCCC1C | O=c1ccs[nH]1 | 199.279 | 55.2847 | 1.11087 | 4 | 1 | 26 | 49.09 |
CC1=NN=C(C1)C(N)=CS(C)(=O)=O | CC1=NN=C(C(N)=CS(C)(=O)=O)C1 | false | CC1CCC(C(C)CC(C)(C)C)C1 | C1=NN=CC1 | 201.251 | 52.2752 | 0.0517 | 5 | 1 | 24 | 84.88 |
C=CS(=O)(=O)C#CC1=NC=NC1=N | C=CS(=O)(=O)C#CC1=NC=NC1=N | true | CCC(C)(C)CCC1CCCC1C | N=C1C=NC=N1 | 195.203 | 50.5465 | -0.03423 | 4 | 1 | 18 | 82.71 |
NCC=CC1=C(O)N=C(S1)C(O)=O | NCC=Cc1sc(C(=O)O)nc1O | false | CCCCC1CC(C(C)C)CC1C | c1cscn1 | 200.219 | 48.8265 | 0.5188 | 5 | 3 | 21 | 96.44 |
O=C1CC2CC2OC2=NN=C(O1)S2 | O=C1CC2CC2Oc2nnc(s2)O1 | false | CC1CC2CCC(C2)CC2CC2C1 | O=C1CC2CC2Oc2nnc(s2)O1 | 198.203 | 42.684 | 0.6145 | 6 | 0 | 19 | 61.31 |
COCOC1=C(SC=C1N)C#CC | CC#Cc1scc(N)c1OCOC | false | CCCCC1C(C)CCC1CCC | c1ccsc1 | 197.259 | 53.7874 | 1.6844 | 4 | 1 | 24 | 44.48 |
CN1C(C)=NC2=C1CNC(=S)NC2 | Cc1nc2c(n1C)CNC(=S)NC2 | false | CC1CCC2CC(C)C(C)C2CC1 | S=C1NCc2nc[nH]c2CN1 | 196.279 | 54.2224 | 0.20622 | 3 | 2 | 25 | 41.88 |
CCOC1CCC1(C)C1=NN=CS1 | CCOC1CCC1(C)c1nncs1 | false | CCCC1CCC1(C)C1CCCC1 | c1nnc(C2CCC2)s1 | 198.291 | 51.909 | 1.9947 | 4 | 0 | 27 | 35.01 |
CN1CCC(C1)=CC(O)S(N)(=O)=O | CN1CCC(=CC(O)S(N)(=O)=O)C1 | false | CC1CCC(CC(C)C(C)(C)C)C1 | C=C1CCNC1 | 206.267 | 49.311 | -1.1448 | 4 | 2 | 27 | 83.63 |
CC1=C(N=CS1)C(=NO)C(N)C=C | C=CC(N)C(=NO)c1ncsc1C | false | CCC(C)C(CC)C1CCCC1C | c1cscn1 | 197.263 | 53.3469 | 1.14312 | 5 | 2 | 24 | 71.5 |
ON=C1OC2CC1C2C1=CSC=C1 | ON=C1OC2CC1C2c1ccsc1 | false | CCC1CC2CC1C2C1CCCC1 | N=C1OC2CC1C2c1ccsc1 | 195.243 | 49.2615 | 2.0381 | 4 | 1 | 22 | 41.82 |
CC1CC2C1N=C(NS2(=O)=O)C#C | C#CC1=NC2C(C)CC2S(=O)(=O)N1 | false | CCC1CC2C(C)CC2C(C)(C)C1 | O=S1(=O)NC=NC2CCC21 | 198.247 | 49.6805 | -0.2719 | 3 | 1 | 23 | 58.53 |
CN(C)N1C(=S)NC2C(=C)OC=C12 | C=C1OC=C2C1NC(=S)N2N(C)C | false | CC(C)C1C(C)CC2C(C)CCC21 | C=C1OC=C2NC(=S)NC12 | 197.263 | 53.3557 | 0.407 | 3 | 1 | 24 | 27.74 |
CCC(C)=NN=CC(=O)S(N)(=O)=O | CCC(C)=NN=CC(=O)S(N)(=O)=O | true | CCC(C)CCCC(C)C(C)(C)C | 205.239 | 50.0062 | -0.3418 | 5 | 1 | 24 | 101.95 | |
OC1(CC2NC1S2(=O)=O)C#CC=C | C=CC#CC1(O)CC2NC1S2(=O)=O | false | CCCCC1(C)CC2CC1C2(C)C | O=S1(=O)C2CCC1N2 | 199.231 | 47.1713 | -1.0192 | 4 | 2 | 22 | 66.4 |
C1CC1N1CC2C1CC1=C2C=NS1 | c1nsc2c1C1CN(C3CC3)C1C2 | false | C1CC2CC3C(C4CC4)CC3C2C1 | c1nsc2c1C1CN(C3CC3)C1C2 | 192.287 | 52.075 | 1.6294 | 3 | 0 | 25 | 16.13 |
ON=CN1C=CC(=C1)C1=CSC=C1 | ON=Cn1ccc(-c2ccsc2)c1 | false | CCCC1CCC(C2CCCC2)C1 | c1cc(-c2ccsc2)c[nH]1 | 192.243 | 53.4215 | 2.4822 | 4 | 1 | 21 | 37.52 |
CNC1CNN(C1)S(=O)(=O)C(C)N | CNC1CNN(S(=O)(=O)C(C)N)C1 | false | CCC1CCC(C(C)(C)C(C)C)C1 | C1CNNC1 | 208.287 | 50.1256 | -1.9709 | 5 | 3 | 29 | 87.46 |
OC1CNS(=O)(=O)CC2=CCCC12 | O=S1(=O)CC2=CCCC2C(O)CN1 | false | CC1CCC(C)(C)CC2CCCC12 | O=S1(=O)CC2=CCCC2CCN1 | 203.263 | 48.6033 | -0.3833 | 3 | 2 | 26 | 66.4 |
COC1=C(N=C(C)S1)C(N)C=CC | CC=CC(N)c1nc(C)sc1OC | false | CCCC(C)C1CC(C)CC1CC | c1cscn1 | 198.291 | 55.1454 | 2.03602 | 4 | 1 | 27 | 48.14 |
COCC=C1C=CC(=C1)S(C)(=O)=O | COCC=C1C=CC(S(C)(=O)=O)=C1 | false | CCCCC1CCC(C(C)(C)C)C1 | C=C1C=CC=C1 | 200.259 | 52.0258 | 1.0575 | 3 | 0 | 25 | 43.37 |
N=C1NCC2OC11CCC2S1(=O)=O | N=C1NCC2OC13CCC2S3(=O)=O | false | CC1CCC2CC13CCC2C3(C)C | N=C1NCC2OC13CCC2S3(=O)=O | 202.235 | 45.2752 | -0.76083 | 4 | 2 | 23 | 79.25 |
CN1CC(C)(NC1=S)C(O)CCO | CN1CC(C)(C(O)CCO)NC1=S | false | CCCC(C)C1(C)CC(C)C(C)C1 | S=C1NCCN1 | 204.295 | 54.4783 | -0.6917 | 3 | 3 | 29 | 55.73 |
CNS(=O)(=O)C1CC(=C)C=C1C=O | C=C1C=C(C=O)C(S(=O)(=O)NC)C1 | false | CCC1CC(C)CC1C(C)(C)CC | C=C1C=CCC1 | 201.247 | 49.6715 | -0.0106 | 3 | 1 | 24 | 63.24 |
CN(C=N)N=COC1=CC(Cl)=CN1 | CN(C=N)N=COc1cc(Cl)c[nH]1 | false | CCC(C)CCCC1CCC(C)C1 | c1cc[nH]c1 | 200.629 | 51.4694 | 1.52907 | 3 | 2 | 22 | 64.47 |
COC=C1C=C(C)NC(=S)N1C=N | COC=C1C=C(C)NC(=S)N1C=N | true | CCCC1CC(C)CC(C)C1CC | C=C1C=CNC(=S)N1 | 197.263 | 55.2054 | 1.17517 | 3 | 2 | 24 | 48.35 |
CC1=CCOC1C1=CC(Cl)=CN1O | CC1=CCOC1c1cc(Cl)cn1O | false | CC1CC(C)C(C2CCCC2C)C1 | C1=CC(c2ccc[nH]2)OC1 | 199.637 | 49.0765 | 2.3964 | 3 | 1 | 23 | 34.39 |
CC1CC2C(N1)C=CC1=C2SC=C1 | CC1CC2c3sccc3C=CC2N1 | false | CC1CC2CCC3CCCC3C2C1 | C1=CC2NCCC2c2sccc21 | 191.299 | 57.0967 | 2.6089 | 2 | 1 | 26 | 12.03 |
CCC1=C2N(C=C1Cl)C1=NOC=C21 | CCc1c(Cl)cn2c1-c1conc1-2 | false | CCC1C(C)CC2C3CCCC3C12 | c1cc2n(c1)-c1nocc1-2 | 194.621 | 49.212 | 2.6615 | 3 | 0 | 20 | 30.96 |
CC(C1CC1)N1CC1(C)S(N)(=O)=O | CC(C1CC1)N1CC1(C)S(N)(=O)=O | true | CC(C1CC1)C1CC1(C)C(C)(C)C | C1CC1CN1CC1 | 204.295 | 50.4042 | 0.1052 | 3 | 1 | 29 | 63.17 |
CC1CC(=C)N(N)S(=O)(=O)N(C)O1 | C=C1CC(C)ON(C)S(=O)(=O)N1N | false | CC1CC(C)C(C)C(C)(C)C(C)C1 | C=C1CCONS(=O)(=O)N1 | 207.255 | 47.0132 | -0.4238 | 4 | 1 | 26 | 75.87 |
COCCCC1=C(O)SC(=N)N1C | COCCCc1c(O)sc(=N)n1C | false | CCCCCC1C(C)CC(C)C1C | N=c1[nH]ccs1 | 202.279 | 51.0065 | 0.85067 | 5 | 2 | 27 | 58.24 |
CN1C(C)=NOC2CS(=O)(=O)C12C | CC1=NOC2CS(=O)(=O)C2(C)N1C | false | CC1CCC2CC(C)(C)C2(C)C1C | O=S1(=O)CC2ON=CNC21 | 204.251 | 47.9368 | -0.205 | 5 | 0 | 25 | 58.97 |
ClC1=CNC2=C1C1CC2(C1)OC=C | C=COC12CC(C1)c1c(Cl)c[nH]c12 | false | CCCC12CC(C1)C1C(C)CCC12 | c1cc2c([nH]1)C1CC2C1 | 195.649 | 50.7377 | 2.9145 | 1 | 1 | 23 | 25.02 |
CC(=NO)S(=O)(=O)C1CCCCN1 | CC(=NO)S(=O)(=O)C1CCCCN1 | true | CCC(C)C(C)(C)C1CCCCC1 | C1CCNCC1 | 206.267 | 49.457 | 0.3084 | 5 | 2 | 27 | 78.76 |
NC(=O)C1=NC2=C(Cl)C=CN2C=N1 | NC(=O)c1ncn2ccc(Cl)c2n1 | false | CC(C)C1CCC2CCC(C)C2C1 | c1cc2ncncn2c1 | 196.597 | 46.5149 | 0.4816 | 4 | 1 | 18 | 73.28 |
CC1(CC2=C(C=NS2)C1=C)C(N)=O | C=C1c2cnsc2CC1(C)C(N)=O | false | CC(C)C1(C)CC2CCCC2C1C | C=C1CCc2sncc21 | 194.259 | 52.1534 | 1.204 | 3 | 1 | 23 | 55.98 |
CC1COC2C(CO)NC1S2(=O)=O | CC1COC2C(CO)NC1S2(=O)=O | true | CCC1CC2C(C)CCC1C2(C)C | O=S1(=O)C2CCOC1CN2 | 207.251 | 45.6213 | -1.3162 | 5 | 2 | 26 | 75.63 |
CC12CN=CN1S(=O)(=O)N1CCC21 | CC12CN=CN1S(=O)(=O)N1CCC12 | false | CC1(C)C2CCC2C2(C)CCCC12 | O=S1(=O)N2C=NCC2C2CCN21 | 201.251 | 47.6338 | -0.5783 | 3 | 0 | 24 | 52.98 |
CC1(N)C2CCS(=O)(=O)OC12C#C | C#CC12OS(=O)(=O)CCC1C2(C)N | false | CCC12CC(C)(C)CCC1C2(C)C | O=S1(=O)CCC2CC2O1 | 201.247 | 47.1352 | -0.5443 | 4 | 1 | 24 | 69.39 |
CC1(C)CC(CO1)C1OCS1(=O)=O | CC1(C)CC(C2OCS2(=O)=O)CO1 | false | CC1(C)CCC(C2CCC2(C)C)C1 | O=S1(=O)COC1C1CCOC1 | 206.263 | 46.7978 | 0.5301 | 4 | 0 | 27 | 52.6 |
OC1C2N=C3N=CSN3C12CC=C | C=CCC12C(O)C1N=C1N=CSN12 | false | CCCC12C(C)C1CC1CCCC12 | C1=NC2=NC3CC3N2S1 | 195.247 | 52.6968 | 0.4061 | 5 | 1 | 22 | 48.19 |
CC1CC2=NC3=CSC=C3N2N=C1 | CC1C=Nn2c(nc3cscc32)C1 | false | CC1CCC2C(C1)CC1CCCC12 | C1=Nn2c(nc3cscc32)CC1 | 191.259 | 54.368 | 2.1239 | 4 | 0 | 22 | 30.18 |
CN(C)C1=C(OC=C1)S(=O)(=O)C#C | C#CS(=O)(=O)c1occc1N(C)C | false | CCC(C)(C)C1CCCC1C(C)C | c1ccoc1 | 199.231 | 49.0538 | 0.71 | 4 | 0 | 22 | 50.52 |
CCNC1(CCOS1(=O)=O)C=NO | CCNC1(C=NO)CCOS1(=O)=O | false | CCCC1(CCC)CCCC1(C)C | O=S1(=O)CCCO1 | 208.239 | 46.175 | -0.4977 | 6 | 2 | 25 | 87.99 |
CCC(=N)NC1=C2C(C)CC2=CS1 | CCC(=N)Nc1scc2c1C(C)C2 | false | CCC(C)CC1CCC2CC(C)C12 | c1scc2c1CC2 | 194.303 | 58.0784 | 3.20687 | 2 | 2 | 27 | 35.88 |
CC1CC1N1SC(=NCCO)N=C1 | CC1CC1n1cnc(=NCCO)s1 | false | CCCCC1CCC(C2CC2C)C1 | N=c1ncn(C2CC2)s1 | 199.279 | 50.4378 | 0.4185 | 5 | 1 | 26 | 50.41 |
N=C1C=CSN1C1CN2C=CC=C12 | N=c1ccsn1C1Cn2cccc21 | false | CC1CCCC1C1CC2CCCC21 | N=c1ccsn1C1Cn2cccc21 | 191.259 | 50.7347 | 1.43357 | 4 | 1 | 22 | 33.71 |
NS(=O)(=O)C1(O)CCCC(C=C)=C1 | C=CC1=CC(O)(S(N)(=O)=O)CCC1 | false | CCC1CCCC(C)(C(C)(C)C)C1 | C1=CCCCC1 | 203.263 | 50.188 | 0.2598 | 3 | 2 | 26 | 80.39 |
CC(C(N)=O)S(=O)(=O)CC1COC1 | CC(C(N)=O)S(=O)(=O)CC1COC1 | true | CC(C)C(C)C(C)(C)CC1CCC1 | C1COC1 | 207.251 | 46.7522 | -1.0786 | 4 | 1 | 26 | 86.46 |
CNC1=CS(=O)(=O)C(=O)C2CC1N2 | CNC1=CS(=O)(=O)C(=O)C2CC1N2 | true | CCC1CC(C)(C)C(C)C2CC1C2 | O=C1C2CC(C=CS1(=O)=O)N2 | 202.235 | 46.3982 | -1.2673 | 5 | 2 | 23 | 75.27 |
COC1=CC(NCC#N)S(=O)(=O)N1 | COC1=CC(NCC#N)S(=O)(=O)N1 | true | CCCCC1CC(CC)CC1(C)C | O=S1(=O)CC=CN1 | 203.223 | 44.5512 | -1.15352 | 5 | 2 | 22 | 91.22 |
CN1C2C(CO)CCS(=O)(=O)C12C | CN1C2C(CO)CCS(=O)(=O)C21C | false | CCC1CCC(C)(C)C2(C)C(C)C12 | O=S1(=O)CCCC2NC21 | 205.279 | 48.9356 | -0.5564 | 4 | 1 | 28 | 57.38 |
CC=CC1=CC=CC(=O)C(C)=C1Cl | CC=Cc1cccc(=O)c(C)c1Cl | false | CCCC1CCCC(C)C(C)C1C | O=c1cccccc1 | 194.661 | 57.167 | 3.04172 | 1 | 0 | 24 | 17.07 |
CC(C)C(C)C1=C(SN=C1)C(C)=O | CC(=O)c1sncc1C(C)C(C)C | false | CC(C)C(C)C1CCCC1C(C)C | c1cnsc1 | 197.303 | 55.3715 | 3.1052 | 3 | 0 | 28 | 29.96 |
CN=C1OS(=O)(=O)CN1N=CC=C | C=CC=NN1CS(=O)(=O)OC1=NC | false | CCCCC1CC(C)(C)CC1CC | N=C1NCS(=O)(=O)O1 | 203.223 | 48.7588 | -0.2365 | 5 | 0 | 22 | 71.33 |
ON1CC2OC3=C(C=CS3)C2C1=O | O=C1C2c3ccsc3OC2CN1O | false | CC1CC2CC3CCCC3C2C1C | O=C1NCC2Oc3sccc3C12 | 197.215 | 44.9755 | 0.8241 | 4 | 1 | 20 | 49.77 |
N=C1NS(=O)(=O)CC(C=O)=C1C#N | N#CC1=C(C=O)CS(=O)(=O)NC1=N | false | CCC1CC(C)(C)CC(C)C1CC | N=C1C=CCS(=O)(=O)N1 | 199.191 | 43.3522 | -1.08425 | 5 | 2 | 18 | 110.88 |
NCC(CN=C1SNC=C1)CC#C | C#CCC(CN)CN=c1cc[nH]s1 | false | CCCC(CC)CCC1CCCC1 | N=c1cc[nH]s1 | 195.291 | 55.0941 | 0.5751 | 3 | 2 | 26 | 54.17 |
CC(OC(N)=CS(=O)(=O)C#C)C#N | C#CS(=O)(=O)C=C(N)OC(C)C#N | false | CCC(C)CC(C)CC(C)(C)CC | 200.219 | 46.1832 | -0.32182 | 5 | 1 | 21 | 93.18 | |
CC1C(NC2=CSC(N)=N2)C1C#C | C#CC1C(C)C1Nc1csc(N)n1 | false | CCC1C(C)C1CC1CCC(C)C1 | c1nc(NC2CC2)cs1 | 193.275 | 55.4241 | 1.4049 | 4 | 2 | 24 | 50.94 |
CC1=C2OC(=C)C(CN)=NC2=NS1 | C=C1Oc2c(nsc2C)N=C1CN | false | CCC1CC2CCC(C)C2CC1C | C=C1C=Nc2nscc2O1 | 195.247 | 52.7684 | 1.38882 | 5 | 1 | 22 | 60.5 |
CC=CN1N=CC2=C(CO)SC=C12 | CC=Cn1ncc2c(CO)scc21 | false | CCCC1CCC2C(CC)CCC12 | c1n[nH]c2cscc12 | 194.259 | 54.5368 | 2.0807 | 4 | 1 | 23 | 38.05 |
CN1CC=CC=C(NC(N)=S)C1=N | CN1CC=CC=C(NC(N)=S)C1=N | true | CC(C)CC1CCCCC(C)C1C | N=C1C=CC=CCN1 | 196.279 | 57.5008 | 0.18237 | 2 | 3 | 25 | 65.14 |
NC1CCCC2=C1C(=NO)N(O)S2 | NC1CCCc2sn(O)c(=NO)c21 | false | CCC1C(C)CC2CCCC(C)C21 | N=c1[nH]sc2c1CCCC2 | 201.251 | 46.7094 | 0.4129 | 6 | 3 | 24 | 83.77 |
CCCN1C(SC(C)=C1O)=NN=C | C=NN=c1sc(C)c(O)n1CCC | false | CCCC1CC(C)C(C)C1CCC | N=c1[nH]ccs1 | 199.279 | 54.1138 | 1.48992 | 5 | 1 | 26 | 49.88 |
OCCC1=CC(=CS1)C(=N)N1CC1 | N=C(c1csc(CCO)c1)N1CC1 | false | CCCC1CCC(C(C)C2CC2)C1 | N=C(c1ccsc1)N1CC1 | 196.275 | 53.5105 | 0.92387 | 3 | 2 | 25 | 47.09 |
CC1CC2=C(SN=C2N)C1C(C)=O | CC(=O)C1c2snc(N)c2CC1C | false | CC(C)C1C(C)CC2C(C)CCC21 | c1nsc2c1CCC2 | 196.275 | 52.8164 | 1.5901 | 4 | 1 | 25 | 55.98 |
ClC1=CSC(=C1)N1CC1C#CC=C | C=CC#CC1CN1c1cc(Cl)cs1 | false | CCCCC1CC1C1CCC(C)C1 | c1csc(N2CC2)c1 | 209.701 | 58.436 | 2.7795 | 2 | 0 | 21 | 3.01 |
CCC1C=CCN1S(=O)(=O)C#CC | CC#CS(=O)(=O)N1CC=CC1CC | false | CCCC(C)(C)C1CCCC1CC | C1=CCNC1 | 199.275 | 52.2948 | 0.9474 | 2 | 0 | 26 | 37.38 |
O=CNOC1=NC(=NS1)C1CCC1 | O=CNOc1nc(C2CCC2)ns1 | false | CCCCC1CCC(C2CCC2)C1 | c1nc(C2CCC2)ns1 | 199.235 | 46.3287 | 0.8454 | 5 | 1 | 22 | 64.11 |
CCC1=C(NC=C1Cl)C(C)=C(C)C | CCc1c(Cl)c[nH]c1C(C)=C(C)C | false | CCC1C(C)CCC1C(C)C(C)C | c1cc[nH]c1 | 197.709 | 59.1227 | 4.0438 | 0 | 1 | 29 | 15.79 |
C=CN(C=O)N=COS(=O)(=O)C=C | C=CN(C=O)N=COS(=O)(=O)C=C | true | CCC(CC)CCCC(C)(C)CC | 204.207 | 46.7938 | 0.0215 | 5 | 0 | 21 | 76.04 | |
CC1=NC(N)=C(NCCCC=O)S1 | Cc1nc(N)c(NCCCC=O)s1 | false | CCCCCCC1CC(C)CC1C | c1cscn1 | 199.279 | 55.0511 | 1.42472 | 5 | 2 | 26 | 68.01 |
CNC(C(C)C)C1=C(CN)C=CS1 | CNC(c1sccc1CN)C(C)C | false | CCC1CCCC1C(CC)C(C)C | c1ccsc1 | 198.335 | 58.8491 | 2.1233 | 3 | 2 | 31 | 38.05 |
CNN1CCS(=O)(=O)CC(=O)C1=O | CNN1CCS(=O)(=O)CC(=O)C1=O | true | CCC1CCC(C)(C)CC(C)C1C | O=C1CS(=O)(=O)CCNC1=O | 206.223 | 44.4335 | -2.0531 | 5 | 1 | 23 | 83.55 |
ClC1=COC(=N)N=C1N1CC1C#N | N#CC1CN1c1nc(=N)occ1Cl | false | CCC1CC1C1CC(C)CCC1C | N=c1nc(N2CC2)cco1 | 196.597 | 44.1147 | 0.51965 | 5 | 1 | 18 | 76.68 |
CNC1C2C1S(=O)(=O)N(O)CC2C | CNC1C2C(C)CN(O)S(=O)(=O)C12 | false | CCC1C2C(C)CC(C)C(C)(C)C12 | O=S1(=O)NCCC2CC21 | 206.267 | 46.702 | -0.7565 | 4 | 2 | 27 | 69.64 |
CC1=CC(Cl)=C2C3CC3OCCN12 | Cc1cc(Cl)c2n1CCOC1CC21 | false | CC1CC(C)C2C1CCCC1CC12 | c1cc2n(c1)CCOC1CC21 | 197.665 | 51.277 | 2.33602 | 2 | 0 | 25 | 14.16 |
CC1=C2C(CC=C2C(=C)C=O)=NS1 | C=C(C=O)C1=CCc2nsc(C)c21 | false | CCC(C)C1CCC2CCC(C)C21 | C1=Cc2csnc2C1 | 191.255 | 53.736 | 2.14612 | 3 | 0 | 22 | 29.96 |
CC1=C2N=CC(O)=C(CO)C2=CS1 | Cc1scc2c(CO)c(O)cnc12 | false | CCC1C(C)CCC2C(C)CCC12 | c1cnc2cscc2c1 | 195.243 | 51.9446 | 1.80262 | 4 | 2 | 22 | 53.35 |
O=S1(=O)NC2CCC(O1)C=CCC2 | O=S1(=O)NC2CCC=CC(CC2)O1 | false | CC1(C)CC2CCCCC(CC2)C1 | O=S1(=O)NC2CCC=CC(CC2)O1 | 203.263 | 48.3245 | 0.7184 | 3 | 1 | 26 | 55.4 |
O=S(=O)(CNCC1CC1)C1CCN1 | O=S(=O)(CNCC1CC1)C1CCN1 | true | CC(C)(CCCC1CC1)C1CCC1 | O=S(=O)(CNCC1CC1)C1CCN1 | 204.295 | 50.9212 | -0.3223 | 4 | 2 | 29 | 58.2 |
COC(C)(C)CC1=NC=NS1(=O)=O | COC(C)(C)CC1=NC=NS1(=O)=O | true | CCC(C)(C)CC1CCCC1(C)C | O=S1(=O)C=NC=N1 | 204.251 | 50.5518 | 0.5717 | 4 | 0 | 25 | 68.09 |
CCC1=C(NCCO)C(=CS1)C#N | CCc1scc(C#N)c1NCCO | false | CCCCC1C(CC)CCC1CC | c1ccsc1 | 196.275 | 53.9875 | 1.58638 | 4 | 2 | 25 | 56.05 |
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